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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 15-Mar-2013 ****************************************** %chk=G:\computational labs\module 3\boat\rl_boatopt.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; -------- boat opt -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.0761 2.73118 0.49385 C -1.15747 1.55574 -0.09259 C -0.59385 0.23941 0.52086 C 0.5584 -0.12387 -0.59276 C 0.37504 1.06722 -1.56829 C 1.29476 1.98101 -1.79481 H -1.49782 3.61459 0.05352 H -1.65656 1.46729 -1.04278 H -0.56564 1.11659 -2.09027 H 2.24517 1.96485 -1.29348 H 1.13848 2.78157 -2.49253 H -0.58631 2.85879 1.44184 H -1.33204 -0.55414 0.5824 H -0.17024 0.37362 1.51044 H 1.54717 -0.1684 -0.14883 H 0.35818 -1.08757 -1.05063 --------- boat opt2 --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.06606 1.81435 -1.63966 C -0.34697 2.98705 -2.62584 C 0.54126 3.90387 -2.94628 C -1.6444 4.66665 -0.484 C -1.75723 3.47581 -1.03298 C -1.12921 2.18661 -0.44344 H -0.28819 0.8388 -2.06085 H -1.32605 3.01363 -3.07358 H -2.32788 3.35805 -1.93866 H -0.62776 2.34691 0.50502 H -1.84736 1.38424 -0.30594 H 0.95646 1.79272 -1.27812 H 0.32142 4.68469 -3.64923 H 1.52803 3.91007 -2.5207 H -1.08366 4.82339 0.41925 H -2.10974 5.53422 -0.91169 Iteration 1 RMS(Cart)= 0.09125190 RMS(Int)= 0.22731750 Iteration 2 RMS(Cart)= 0.05367323 RMS(Int)= 0.16596773 Iteration 3 RMS(Cart)= 0.05761538 RMS(Int)= 0.11537423 Iteration 4 RMS(Cart)= 0.05899328 RMS(Int)= 0.07245369 Iteration 5 RMS(Cart)= 0.05114897 RMS(Int)= 0.03665301 Iteration 6 RMS(Cart)= 0.04408508 RMS(Int)= 0.01612167 Iteration 7 RMS(Cart)= 0.00095322 RMS(Int)= 0.01610972 Iteration 8 RMS(Cart)= 0.00000431 RMS(Int)= 0.01610972 Iteration 9 RMS(Cart)= 0.00000007 RMS(Int)= 0.01610972 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01610972 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01610972 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01610972 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01610972 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01610972 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01610972 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01610972 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01610972 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.01610972 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.7152 0.2283 0.2281 0.9990 2 6.3865 4.7458 -1.6407 -1.6407 1.0000 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.9438 2.7152 -0.2283 -0.2286 1.0010 6 2.0351 2.0351 0.0000 0.0000 7 3.1050 4.7458 1.6407 1.6407 1.0000 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.9300 2.7088 -0.2214 -0.2212 0.9990 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.7088 0.2214 0.2216 1.0010 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.0966 1.4232 0.3244 0.3266 1.0068 18 2.1270 2.1022 -0.0756 -0.0248 0.3283 19 2.1262 2.0907 -0.0741 -0.0355 0.4788 20 1.7523 1.8293 0.0900 0.0770 0.8557 21 1.8797 1.9072 0.0360 0.0276 0.7650 22 2.0300 1.9804 -0.0750 -0.0496 0.6611 23 2.1614 2.1607 0.0000 -0.0007 24 2.0888 2.0611 -0.0280 -0.0277 0.9876 25 2.0328 2.0611 0.0280 0.0284 1.0124 26 1.7453 1.4232 -0.3244 -0.3221 0.9932 27 1.9758 2.1022 0.0756 0.1264 1.6717 28 1.9779 2.0907 0.0741 0.1128 1.5212 29 1.9323 1.8293 -0.0900 -0.1030 1.1443 30 1.9517 1.9072 -0.0360 -0.0445 1.2350 31 1.8800 1.9804 0.0750 0.1004 1.3389 32 1.7453 1.4260 -0.3221 -0.3193 0.9912 33 1.9508 1.9089 -0.0335 -0.0419 1.2483 34 1.9314 1.8244 -0.0936 -0.1070 1.1429 35 1.9788 2.0903 0.0737 0.1114 1.5122 36 1.9766 2.1029 0.0752 0.1263 1.6796 37 1.8800 1.9804 0.0750 0.1004 1.3387 38 2.1640 2.1637 0.0000 -0.0003 39 2.0303 2.0597 0.0293 0.0294 1.0054 40 2.0888 2.0597 -0.0293 -0.0291 0.9946 41 1.1010 1.4260 0.3221 0.3250 1.0088 42 1.8837 1.9089 0.0335 0.0252 0.7517 43 1.7442 1.8244 0.0936 0.0802 0.8571 44 2.1262 2.0903 -0.0737 -0.0359 0.4878 45 2.1270 2.1029 -0.0752 -0.0241 0.3204 46 2.0300 1.9804 -0.0750 -0.0496 0.6613 47 1.6787 1.8512 0.1735 0.1725 0.9944 48 -1.4872 -1.3146 0.1739 0.1726 0.9928 49 -3.1140 -2.6472 0.4562 0.4668 1.0233 50 0.0033 0.4702 0.4566 0.4669 1.0226 51 0.0241 -0.0237 -0.0390 -0.0478 1.2259 52 3.1414 3.0937 -0.0387 -0.0478 1.2350 53 -0.0035 -0.0013 0.0017 0.0022 54 -2.0492 -2.0733 -0.0251 -0.0241 0.9607 55 2.1051 2.0838 -0.0083 -0.0213 56 -2.1085 -2.0848 0.0103 0.0237 2.3006 57 2.1290 2.1263 -0.0165 -0.0027 0.1603 58 0.0001 0.0002 0.0003 0.0001 59 2.0435 2.0703 0.0276 0.0268 0.9708 60 -0.0023 -0.0017 0.0008 0.0005 61 -2.1312 -2.1279 0.0176 0.0033 0.1885 62 -2.0257 -1.8512 0.1735 0.1745 1.0056 63 2.2016 2.6472 0.4562 0.4456 0.9767 64 0.0539 0.0237 -0.0390 -0.0302 0.7741 65 1.1395 1.3146 0.1739 0.1751 1.0072 66 -0.9164 -0.4702 0.4566 0.4462 0.9774 67 -3.0641 -3.0937 -0.0387 -0.0296 0.7650 68 0.0000 0.0013 0.0017 0.0013 69 2.0994 2.0733 -0.0251 -0.0261 1.0393 70 -2.0885 -2.0838 -0.0083 0.0048 71 2.0879 2.0848 0.0103 -0.0031 -0.3006 72 -2.0959 -2.1263 -0.0165 -0.0304 1.8397 73 -0.0006 -0.0002 0.0003 0.0004 74 -2.0987 -2.0703 0.0276 0.0285 1.0292 75 0.0006 0.0017 0.0008 0.0011 76 2.0959 2.1279 0.0176 0.0319 1.8115 77 2.0221 1.8501 -0.1711 -0.1719 1.0047 78 -1.1368 -1.3094 -0.1714 -0.1727 1.0074 79 -0.0569 -0.0283 0.0372 0.0286 0.7671 80 3.0675 3.0953 0.0370 0.0278 0.7529 81 -2.2059 -2.6523 -0.4573 -0.4464 0.9762 82 0.9184 0.4713 -0.4576 -0.4471 0.9773 83 -1.6798 -1.8501 -0.1711 -0.1703 0.9953 84 -0.0176 0.0283 0.0372 0.0459 1.2329 85 3.1205 2.6523 -0.4573 -0.4681 1.0238 86 1.4796 1.3094 -0.1714 -0.1701 0.9926 87 -3.1414 -3.0953 0.0370 0.0461 1.2471 88 -0.0033 -0.4713 -0.4576 -0.4680 1.0227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4368 1.3161 1.5578 estimate D2E/DX2 ! ! R2 R(1,6) 2.5114 3.3796 1.6431 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4368 1.5578 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.5114 1.6431 3.3796 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4334 1.5505 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4334 1.3161 1.5505 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.5424 62.8308 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.4453 121.8675 113.2026 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.789 121.8227 113.3275 estimate D2E/DX2 ! ! A4 A(6,1,7) 104.8113 100.3989 110.7116 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.2772 107.6986 111.8257 estimate D2E/DX2 ! ! A6 A(7,1,12) 113.4684 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.797 123.8369 123.8369 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.0945 119.6797 116.4698 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.0945 116.4698 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.5424 100.0 62.8308 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.4453 113.2026 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.789 113.3275 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 104.8113 110.7116 100.3989 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.2772 111.8257 107.6986 estimate D2E/DX2 ! ! A15 A(13,3,14) 113.4684 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.7055 100.0 63.0852 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.3735 111.7718 107.9292 estimate D2E/DX2 ! ! A18 A(3,4,16) 104.5299 110.6588 99.9334 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.7635 113.3795 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.4872 113.2524 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 113.4677 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 123.9687 123.9872 123.9872 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.0118 116.3259 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 118.0118 119.6797 116.3259 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7055 63.0852 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 109.3735 107.9292 111.7718 estimate D2E/DX2 ! ! A27 A(1,6,11) 104.5299 99.9334 110.6588 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.7635 121.8227 113.3795 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.4872 121.8675 113.2524 estimate D2E/DX2 ! ! A30 A(10,6,11) 113.4677 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 106.0661 96.1804 116.0638 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -75.3212 -85.2116 -65.2873 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -151.6717 -178.4181 -126.1414 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 26.941 0.1899 52.5076 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -1.3595 1.3817 -3.0907 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.2532 179.9897 175.5583 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0728 -0.1992 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.7919 -117.4108 -120.286 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 119.3904 120.6111 119.6634 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -119.4512 -120.8068 -119.6283 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.8297 121.9816 120.0857 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.012 0.0035 0.0351 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.619 117.0814 120.2491 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.1002 -0.1301 -0.0369 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.9178 -122.1082 -120.0875 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -106.0661 -116.0638 -96.1804 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 151.6717 126.1414 178.4181 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 1.3595 3.0907 -1.3817 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 75.3212 65.2873 85.2116 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -26.941 -52.5076 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.2532 -175.5583 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0728 0.0 0.1992 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.7919 120.286 117.4108 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.3904 -119.6634 -120.6111 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.4512 119.6283 120.8068 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -121.8297 -120.0857 -121.9816 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.012 -0.0351 -0.0035 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.619 -120.2491 -117.0814 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.1002 0.0369 0.1301 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 121.9178 120.0875 122.1082 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 106.0053 115.8563 96.2468 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -75.0258 -65.1326 -84.7734 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -1.6209 -3.2578 1.0099 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.348 175.7533 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -151.967 -126.3895 -178.7899 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 27.0019 52.6216 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -106.0053 -96.2468 -115.8563 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 1.6209 -1.0099 3.2578 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 151.967 178.7899 126.3895 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 75.0258 84.7734 65.1326 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.348 -179.9897 -175.7533 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -27.0019 -0.1899 -52.6216 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705594 2.763060 0.225139 2 6 0 -1.130825 1.427240 -0.089965 3 6 0 -0.942020 0.301567 0.782811 4 6 0 0.819776 -0.251226 -0.919368 5 6 0 0.339523 0.965116 -1.506366 6 6 0 1.055827 2.206362 -1.476156 7 1 0 -1.226914 3.614299 -0.185803 8 1 0 -1.639620 1.264265 -1.025022 9 1 0 -0.609605 0.941125 -2.014641 10 1 0 2.029489 2.252149 -1.011771 11 1 0 0.917724 2.937548 -2.258173 12 1 0 -0.232854 2.965608 1.174486 13 1 0 -1.625319 -0.533612 0.753943 14 1 0 -0.475234 0.442126 1.746203 15 1 0 1.787263 -0.269738 -0.440415 16 1 0 0.519544 -1.208013 -1.318960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436846 0.000000 3 C 2.534925 1.436846 0.000000 4 C 3.566871 2.703701 2.511358 0.000000 5 C 2.706101 2.093245 2.706101 1.433421 0.000000 6 C 2.511358 2.703701 3.566871 2.530904 1.433421 7 H 1.079470 2.191266 3.463174 4.435013 3.348997 8 H 2.163722 1.076924 2.163722 2.890762 2.058687 9 H 2.888819 2.052402 2.888819 2.159735 1.076924 10 H 3.044939 3.393786 3.981854 2.781875 2.181069 11 H 2.971943 3.343457 4.433354 3.459808 2.188611 12 H 1.079708 2.184436 2.784499 3.979984 3.393604 13 H 3.463174 2.191266 1.079470 2.976273 3.348997 14 H 2.784499 2.184436 1.079708 3.043527 3.393604 15 H 3.981854 3.393786 3.044939 1.079708 2.181069 16 H 4.433354 3.343457 2.971943 1.079470 2.188611 6 7 8 9 10 6 C 0.000000 7 H 2.976273 0.000000 8 H 2.890762 2.529284 0.000000 9 H 2.159735 3.297208 1.464478 0.000000 10 H 1.079708 3.625167 3.799797 3.112772 0.000000 11 H 1.079470 3.058134 3.295535 2.525420 1.805356 12 H 3.043527 1.805364 3.116311 3.796182 3.225979 13 H 4.435013 4.271652 2.529284 3.297208 4.922990 14 H 3.979984 3.789505 3.116311 3.796182 4.142009 15 H 2.781875 4.922990 3.799797 3.112772 2.597121 16 H 3.459808 5.252510 3.295535 2.525420 3.787747 11 12 13 14 15 11 H 0.000000 12 H 3.620465 0.000000 13 H 5.252510 3.789505 0.000000 14 H 4.919602 2.598763 1.805364 0.000000 15 H 3.787747 4.142009 3.625167 3.225979 0.000000 16 H 4.269233 4.919602 3.058134 3.620465 1.805356 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201967 1.255903 1.267462 2 6 0 0.441332 1.045588 0.000000 3 6 0 -0.201967 1.255903 -1.267462 4 6 0 -0.201967 -1.255455 -1.265452 5 6 0 0.438460 -1.047654 0.000000 6 6 0 -0.201967 -1.255455 1.265452 7 1 0 0.377199 1.531159 2.135826 8 1 0 1.471854 0.732877 0.000000 9 1 0 1.467961 -0.731596 0.000000 10 1 0 -1.219990 -1.613647 1.298560 11 1 0 0.377762 -1.526974 2.134616 12 1 0 -1.220647 1.612331 1.299381 13 1 0 0.377199 1.531159 -2.135826 14 1 0 -1.220647 1.612331 -1.299381 15 1 0 -1.219990 -1.613647 -1.298560 16 1 0 0.377762 -1.526974 -2.134616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2219701 3.5969964 2.2447632 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5431994795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.458245947 A.U. after 14 cycles Convg = 0.2470D-08 -V/T = 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.18107 -11.17934 -11.17593 -11.17555 -11.17504 Alpha occ. eigenvalues -- -11.17479 -1.08712 -1.01403 -0.91791 -0.88012 Alpha occ. eigenvalues -- -0.80784 -0.72314 -0.65621 -0.61369 -0.59711 Alpha occ. eigenvalues -- -0.56858 -0.53519 -0.53431 -0.51216 -0.47701 Alpha occ. eigenvalues -- -0.46637 -0.25983 -0.25656 Alpha virt. eigenvalues -- 0.08914 0.11788 0.24950 0.29704 0.30318 Alpha virt. eigenvalues -- 0.32117 0.34639 0.34838 0.35413 0.36026 Alpha virt. eigenvalues -- 0.36639 0.39515 0.46933 0.49980 0.54001 Alpha virt. eigenvalues -- 0.56710 0.60871 0.82561 0.87004 0.95343 Alpha virt. eigenvalues -- 0.97673 0.98036 1.01113 1.03009 1.03524 Alpha virt. eigenvalues -- 1.04451 1.05140 1.10906 1.13694 1.21824 Alpha virt. eigenvalues -- 1.24404 1.24714 1.24924 1.31057 1.32103 Alpha virt. eigenvalues -- 1.36152 1.36215 1.36245 1.37074 1.38157 Alpha virt. eigenvalues -- 1.44333 1.44577 1.57096 1.62374 1.73243 Alpha virt. eigenvalues -- 1.76438 1.78011 2.00570 2.08584 2.29543 Alpha virt. eigenvalues -- 2.93330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250955 0.464895 -0.073381 -0.003862 -0.044775 0.043703 2 C 0.464895 5.663740 0.464895 -0.044514 -0.375616 -0.044514 3 C -0.073381 0.464895 5.250955 0.043703 -0.044775 -0.003862 4 C -0.003862 -0.044514 0.043703 5.249813 0.464687 -0.073856 5 C -0.044775 -0.375616 -0.044775 0.464687 5.666254 0.464687 6 C 0.043703 -0.044514 -0.003862 -0.073856 0.464687 5.249813 7 H 0.387457 -0.045717 0.001887 -0.000013 0.000427 -0.000691 8 H -0.041323 0.409277 -0.041323 0.000960 -0.026158 0.000960 9 H 0.000901 -0.025959 0.000901 -0.041700 0.409684 -0.041700 10 H -0.000712 0.000869 0.000099 0.000291 -0.049164 0.392015 11 H -0.000738 0.000406 -0.000014 0.001903 -0.045906 0.387763 12 H 0.391800 -0.048742 0.000285 0.000101 0.000869 -0.000725 13 H 0.001887 -0.045717 0.387457 -0.000691 0.000427 -0.000013 14 H 0.000285 -0.048742 0.391800 -0.000725 0.000869 0.000101 15 H 0.000099 0.000869 -0.000712 0.392015 -0.049164 0.000291 16 H -0.000014 0.000406 -0.000738 0.387763 -0.045906 0.001903 7 8 9 10 11 12 1 C 0.387457 -0.041323 0.000901 -0.000712 -0.000738 0.391800 2 C -0.045717 0.409277 -0.025959 0.000869 0.000406 -0.048742 3 C 0.001887 -0.041323 0.000901 0.000099 -0.000014 0.000285 4 C -0.000013 0.000960 -0.041700 0.000291 0.001903 0.000101 5 C 0.000427 -0.026158 0.409684 -0.049164 -0.045906 0.000869 6 C -0.000691 0.000960 -0.041700 0.392015 0.387763 -0.000725 7 H 0.471824 -0.001009 0.000043 -0.000010 -0.000025 -0.027037 8 H -0.001009 0.470515 -0.011666 -0.000036 0.000046 0.001815 9 H 0.000043 -0.011666 0.471677 0.001848 -0.001060 -0.000035 10 H -0.000010 -0.000036 0.001848 0.472186 -0.026952 -0.000069 11 H -0.000025 0.000046 -0.001060 -0.026952 0.471542 -0.000009 12 H -0.027037 0.001815 -0.000035 -0.000069 -0.000009 0.472032 13 H -0.000047 -0.001009 0.000043 0.000001 0.000000 0.000013 14 H 0.000013 0.001815 -0.000035 -0.000008 0.000001 0.001402 15 H 0.000001 -0.000036 0.001848 0.001427 0.000013 -0.000008 16 H 0.000000 0.000046 -0.001060 0.000013 -0.000048 0.000001 13 14 15 16 1 C 0.001887 0.000285 0.000099 -0.000014 2 C -0.045717 -0.048742 0.000869 0.000406 3 C 0.387457 0.391800 -0.000712 -0.000738 4 C -0.000691 -0.000725 0.392015 0.387763 5 C 0.000427 0.000869 -0.049164 -0.045906 6 C -0.000013 0.000101 0.000291 0.001903 7 H -0.000047 0.000013 0.000001 0.000000 8 H -0.001009 0.001815 -0.000036 0.000046 9 H 0.000043 -0.000035 0.001848 -0.001060 10 H 0.000001 -0.000008 0.001427 0.000013 11 H 0.000000 0.000001 0.000013 -0.000048 12 H 0.000013 0.001402 -0.000008 0.000001 13 H 0.471824 -0.027037 -0.000010 -0.000025 14 H -0.027037 0.472032 -0.000069 -0.000009 15 H -0.000010 -0.000069 0.472186 -0.026952 16 H -0.000025 -0.000009 -0.026952 0.471542 Mulliken atomic charges: 1 1 C -0.377179 2 C -0.325836 3 C -0.377179 4 C -0.375874 5 C -0.326439 6 C -0.375874 7 H 0.212898 8 H 0.237128 9 H 0.236271 10 H 0.208205 11 H 0.213080 12 H 0.208308 13 H 0.212898 14 H 0.208308 15 H 0.208205 16 H 0.213080 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044027 2 C -0.088709 3 C 0.044027 4 C 0.045411 5 C -0.090168 6 C 0.045411 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 620.0345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3389 Y= -0.0031 Z= 0.0000 Tot= 0.3389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5654 YY= -42.5563 ZZ= -37.0217 XY= 0.0093 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1491 YY= -3.8418 ZZ= 1.6928 XY= 0.0093 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2069 YYY= -0.0327 ZZZ= 0.0000 XYY= -5.9735 XXY= 0.0092 XXZ= 0.0000 XZZ= 2.7503 YZZ= 0.0005 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.0921 YYYY= -447.0870 ZZZZ= -337.1876 XXXY= -0.0334 XXXZ= 0.0000 YYYX= -0.0048 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.6587 XXZZ= -72.9730 YYZZ= -108.4825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0197 N-N= 2.235431994795D+02 E-N=-9.847596012123D+02 KE= 2.306945168458D+02 Symmetry A' KE= 1.504123105321D+02 Symmetry A" KE= 8.028220631370D+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 -0.020171441 -0.056226092 -0.006436657 2 6 -0.061877314 0.034799726 0.127368407 3 6 -0.009900361 0.050709052 -0.030663755 4 6 -0.012413968 0.049947386 -0.026331928 5 6 0.127835975 -0.025710782 -0.059287857 6 6 -0.022325592 -0.053245356 -0.002952704 7 1 0.009841839 -0.005939257 -0.012270889 8 1 -0.021588072 0.009157424 0.031267369 9 1 0.032361038 -0.007863992 -0.020991138 10 1 -0.006734264 -0.002830438 0.004239554 11 1 -0.013229154 0.001295438 0.010153100 12 1 0.002932717 -0.006102083 -0.005209345 13 1 0.010242840 -0.001764319 -0.013216758 14 1 0.003773196 0.002648385 -0.007191840 15 1 -0.005930447 0.005538335 0.002343535 16 1 -0.012816992 0.005586574 0.009180906 ------------------------------------------------------------------- Cartesian Forces: Max 0.127835975 RMS 0.035406959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079731576 RMS 0.027204833 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 --- 0.00663 0.01602 0.01647 0.01799 0.03090 Eigenvalues --- 0.03123 0.03535 0.03706 0.05008 0.05018 Eigenvalues --- 0.05054 0.05145 0.05267 0.05875 0.07353 Eigenvalues --- 0.07700 0.07744 0.07990 0.08115 0.08608 Eigenvalues --- 0.08639 0.10127 0.10247 0.12404 0.15991 Eigenvalues --- 0.15996 0.17275 0.21963 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.36504 0.38311 Eigenvalues --- 0.39214 0.402741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D30 D15 D26 1 0.22087 0.22087 0.21715 0.21715 0.21708 D11 D27 D12 D28 D13 1 0.21708 0.21335 0.21335 0.19887 0.19887 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.08084 -0.08084 0.00000 0.05267 2 R2 -0.58072 0.58072 -0.01264 0.01602 3 R3 0.00406 -0.00406 -0.01279 0.01647 4 R4 0.00337 -0.00337 -0.00023 0.01799 5 R5 -0.08084 0.08084 -0.03024 0.03090 6 R6 0.00000 0.00000 -0.04041 0.03123 7 R7 0.58072 -0.58072 0.04368 0.03535 8 R8 -0.00406 0.00406 0.00000 0.03706 9 R9 -0.00337 0.00337 0.00000 0.05008 10 R10 -0.07838 0.07838 -0.00752 0.05018 11 R11 -0.00337 0.00337 -0.00938 0.05054 12 R12 -0.00406 0.00406 0.00000 0.05145 13 R13 0.07838 -0.07838 0.00000 0.00663 14 R14 0.00000 0.00000 0.00000 0.05875 15 R15 0.00337 -0.00337 0.00000 0.07353 16 R16 0.00406 -0.00406 0.00131 0.07700 17 A1 0.11295 -0.11295 0.00000 0.07744 18 A2 -0.02610 0.02610 -0.00036 0.07990 19 A3 -0.02543 0.02543 -0.00210 0.08115 20 A4 0.03256 -0.03256 0.00000 0.08608 21 A5 0.00986 -0.00986 0.00000 0.08639 22 A6 -0.02552 0.02552 -0.00098 0.10127 23 A7 0.00000 0.00000 -0.05670 0.10247 24 A8 -0.00994 0.00994 -0.00040 0.12404 25 A9 0.00994 -0.00994 0.00000 0.15991 26 A10 -0.11295 0.11295 0.00000 0.15996 27 A11 0.02610 -0.02610 0.00000 0.17275 28 A12 0.02543 -0.02543 0.04176 0.21963 29 A13 -0.03256 0.03256 0.00000 0.36028 30 A14 -0.00986 0.00986 -0.00309 0.36030 31 A15 0.02552 -0.02552 0.00000 0.36030 32 A16 -0.11214 0.11214 -0.00314 0.36030 33 A17 -0.00903 0.00903 0.00000 0.36056 34 A18 -0.03383 0.03383 -0.00337 0.36058 35 A19 0.02531 -0.02531 0.00000 0.36058 36 A20 0.02596 -0.02596 -0.00338 0.36058 37 A21 0.02554 -0.02554 -0.00922 0.36369 38 A22 0.00000 0.00000 -0.00917 0.36369 39 A23 0.01037 -0.01037 -0.00574 0.36504 40 A24 -0.01037 0.01037 0.00000 0.38311 41 A25 0.11214 -0.11214 0.00000 0.39214 42 A26 0.00903 -0.00903 -0.07841 0.40274 43 A27 0.03383 -0.03383 0.000001000.00000 44 A28 -0.02531 0.02531 0.000001000.00000 45 A29 -0.02596 0.02596 0.000001000.00000 46 A30 -0.02554 0.02554 0.000001000.00000 47 D1 0.05807 -0.05807 0.000001000.00000 48 D2 0.05820 -0.05820 0.000001000.00000 49 D3 0.16076 -0.16076 0.000001000.00000 50 D4 0.16089 -0.16089 0.000001000.00000 51 D5 -0.01519 0.01519 0.000001000.00000 52 D6 -0.01506 0.01506 0.000001000.00000 53 D7 0.00059 -0.00059 0.000001000.00000 54 D8 -0.00882 0.00882 0.000001000.00000 55 D9 -0.00279 0.00279 0.000001000.00000 56 D10 0.00349 -0.00349 0.000001000.00000 57 D11 -0.00593 0.00593 0.000001000.00000 58 D12 0.00010 -0.00010 0.000001000.00000 59 D13 0.00970 -0.00970 0.000001000.00000 60 D14 0.00029 -0.00029 0.000001000.00000 61 D15 0.00632 -0.00632 0.000001000.00000 62 D16 0.05807 -0.05807 0.000001000.00000 63 D17 0.16076 -0.16076 0.000001000.00000 64 D18 -0.01519 0.01519 0.000001000.00000 65 D19 0.05820 -0.05820 0.000001000.00000 66 D20 0.16089 -0.16089 0.000001000.00000 67 D21 -0.01506 0.01506 0.000001000.00000 68 D22 0.00059 -0.00059 0.000001000.00000 69 D23 -0.00882 0.00882 0.000001000.00000 70 D24 -0.00279 0.00279 0.000001000.00000 71 D25 0.00349 -0.00349 0.000001000.00000 72 D26 -0.00593 0.00593 0.000001000.00000 73 D27 0.00010 -0.00010 0.000001000.00000 74 D28 0.00970 -0.00970 0.000001000.00000 75 D29 0.00029 -0.00029 0.000001000.00000 76 D30 0.00632 -0.00632 0.000001000.00000 77 D31 -0.05724 0.05724 0.000001000.00000 78 D32 -0.05734 0.05734 0.000001000.00000 79 D33 0.01453 -0.01453 0.000001000.00000 80 D34 0.01444 -0.01444 0.000001000.00000 81 D35 -0.16114 0.16114 0.000001000.00000 82 D36 -0.16124 0.16124 0.000001000.00000 83 D37 -0.05724 0.05724 0.000001000.00000 84 D38 0.01453 -0.01453 0.000001000.00000 85 D39 -0.16114 0.16114 0.000001000.00000 86 D40 -0.05734 0.05734 0.000001000.00000 87 D41 0.01444 -0.01444 0.000001000.00000 88 D42 -0.16124 0.16124 0.000001000.00000 RFO step: Lambda0=5.267456534D-02 Lambda=-8.04600036D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.07163298 RMS(Int)= 0.00226167 Iteration 2 RMS(Cart)= 0.00299300 RMS(Int)= 0.00043067 Iteration 3 RMS(Cart)= 0.00000870 RMS(Int)= 0.00043061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043061 ClnCor: largest displacement from symmetrization is 4.58D-02 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71525 -0.07973 0.00000 -0.05430 -0.04912 2.66612 R2 4.74578 0.06178 0.00000 0.19952 0.15459 4.90037 R3 2.03990 -0.00477 0.00000 -0.00344 -0.00344 2.03646 R4 2.04035 -0.00444 0.00000 -0.00318 -0.00318 2.03717 R5 2.71525 -0.07973 0.00000 -0.04175 -0.04912 2.66612 R6 2.03509 -0.01833 0.00000 -0.01195 -0.01195 2.02314 R7 4.74578 0.06178 0.00000 0.10940 0.15459 4.90037 R8 2.03990 -0.00477 0.00000 -0.00281 -0.00344 2.03646 R9 2.04035 -0.00444 0.00000 -0.00266 -0.00318 2.03717 R10 2.70877 -0.07750 0.00000 -0.04014 -0.04502 2.66376 R11 2.04035 -0.00437 0.00000 -0.00261 0.00451 2.04486 R12 2.03990 -0.00479 0.00000 -0.00283 0.00774 2.04765 R13 2.70877 -0.07750 0.00000 -0.05231 -0.04502 2.66376 R14 2.03509 -0.01844 0.00000 -0.01202 -0.01202 2.02307 R15 2.04035 -0.00437 0.00000 -0.00313 0.00451 2.04486 R16 2.03990 -0.00479 0.00000 -0.00346 0.00774 2.04765 A1 1.42318 0.03174 0.00000 0.04789 0.04873 1.47192 A2 2.10217 -0.00438 0.00000 -0.00372 -0.00306 2.09911 A3 2.09071 -0.00695 0.00000 -0.00752 -0.00761 2.08310 A4 1.82930 0.00500 0.00000 0.00165 0.00173 1.83104 A5 1.90725 -0.03681 0.00000 -0.05418 -0.05527 1.85198 A6 1.98040 0.01044 0.00000 0.01271 0.01225 1.99264 A7 2.16066 0.03867 0.00000 0.02927 0.02702 2.18768 A8 2.06114 -0.01911 0.00000 -0.01337 -0.01339 2.04775 A9 2.06114 -0.01911 0.00000 -0.01491 -0.01339 2.04775 A10 1.42318 0.03174 0.00000 0.06541 0.04873 1.47192 A11 2.10217 -0.00438 0.00000 -0.00777 -0.00306 2.09911 A12 2.09071 -0.00695 0.00000 -0.01147 -0.00761 2.08310 A13 1.82930 0.00500 0.00000 0.00671 0.00173 1.83104 A14 1.90725 -0.03681 0.00000 -0.05265 -0.05527 1.85198 A15 1.98040 0.01044 0.00000 0.00875 0.01225 1.99264 A16 1.42603 0.03081 0.00000 0.06435 0.06221 1.48824 A17 1.90893 -0.03662 0.00000 -0.05268 -0.03095 1.87798 A18 1.82439 0.00538 0.00000 0.00717 0.02362 1.84801 A19 2.09027 -0.00655 0.00000 -0.01110 -0.01445 2.07582 A20 2.10290 -0.00431 0.00000 -0.00765 -0.01295 2.08995 A21 1.98038 0.01017 0.00000 0.00858 -0.00205 1.97833 A22 2.16366 0.03822 0.00000 0.02857 0.03020 2.19386 A23 2.05969 -0.01894 0.00000 -0.01473 -0.01556 2.04413 A24 2.05969 -0.01894 0.00000 -0.01312 -0.01556 2.04413 A25 1.42603 0.03081 0.00000 0.04694 0.06221 1.48824 A26 1.90893 -0.03662 0.00000 -0.05408 -0.03095 1.87798 A27 1.82439 0.00538 0.00000 0.00192 0.02362 1.84801 A28 2.09027 -0.00655 0.00000 -0.00718 -0.01445 2.07582 A29 2.10290 -0.00431 0.00000 -0.00362 -0.01295 2.08995 A30 1.98038 0.01017 0.00000 0.01255 -0.00205 1.97833 D1 1.85120 -0.04906 0.00000 -0.10664 -0.08647 1.76473 D2 -1.31460 -0.02660 0.00000 -0.05795 -0.05841 -1.37301 D3 -2.64717 -0.02509 0.00000 -0.07738 -0.05658 -2.70375 D4 0.47021 -0.00262 0.00000 -0.02869 -0.02852 0.44169 D5 -0.02373 -0.02404 0.00000 -0.07052 -0.04965 -0.07338 D6 3.09365 -0.00157 0.00000 -0.02183 -0.02158 3.07207 D7 -0.00127 0.00015 0.00000 0.00012 0.00120 -0.00007 D8 -2.07331 -0.00183 0.00000 -0.00591 -0.00172 -2.07503 D9 2.08376 0.00222 0.00000 0.00645 0.00372 2.08748 D10 -2.08482 -0.00218 0.00000 -0.00652 -0.00710 -2.09191 D11 2.12633 -0.00416 0.00000 -0.01255 -0.01002 2.11631 D12 0.00021 -0.00011 0.00000 -0.00019 -0.00457 -0.00436 D13 2.07029 0.00206 0.00000 0.00616 0.00574 2.07603 D14 -0.00175 0.00008 0.00000 0.00013 0.00282 0.00107 D15 -2.12787 0.00413 0.00000 0.01249 0.00826 -2.11961 D16 -1.85120 0.04906 0.00000 0.09763 0.08647 -1.76473 D17 2.64717 0.02509 0.00000 0.05243 0.05658 2.70375 D18 0.02373 0.02404 0.00000 0.07288 0.04965 0.07338 D19 1.31460 0.02660 0.00000 0.04892 0.05841 1.37301 D20 -0.47021 0.00262 0.00000 0.00372 0.02852 -0.44169 D21 -3.09365 0.00157 0.00000 0.02417 0.02158 -3.07207 D22 0.00127 -0.00015 0.00000 -0.00022 -0.00120 0.00007 D23 2.07331 0.00183 0.00000 0.00728 0.00172 2.07503 D24 -2.08376 -0.00222 0.00000 -0.00602 -0.00372 -2.08748 D25 2.08482 0.00218 0.00000 0.00597 0.00710 2.09191 D26 -2.12633 0.00416 0.00000 0.01347 0.01002 -2.11631 D27 -0.00021 0.00011 0.00000 0.00017 0.00457 0.00436 D28 -2.07029 -0.00206 0.00000 -0.00766 -0.00574 -2.07603 D29 0.00175 -0.00008 0.00000 -0.00017 -0.00282 -0.00107 D30 2.12787 -0.00413 0.00000 -0.01347 -0.00826 2.11961 D31 1.85014 -0.04906 0.00000 -0.09736 -0.11805 1.73209 D32 -1.30945 -0.02679 0.00000 -0.04929 -0.04886 -1.35831 D33 -0.02829 -0.02374 0.00000 -0.07197 -0.11610 -0.14439 D34 3.09531 -0.00146 0.00000 -0.02390 -0.04691 3.04840 D35 -2.65232 -0.02513 0.00000 -0.05212 -0.05561 -2.70794 D36 0.47127 -0.00286 0.00000 -0.00406 0.01357 0.48485 D37 -1.85014 0.04906 0.00000 0.10624 0.11805 -1.73209 D38 0.02829 0.02374 0.00000 0.06971 0.11610 0.14439 D39 2.65232 0.02513 0.00000 0.07713 0.05561 2.70794 D40 1.30945 0.02679 0.00000 0.05819 0.04886 1.35831 D41 -3.09531 0.00146 0.00000 0.02166 0.04691 -3.04840 D42 -0.47127 0.00286 0.00000 0.02908 -0.01357 -0.48485 Item Value Threshold Converged? Maximum Force 0.079732 0.000450 NO RMS Force 0.027205 0.000300 NO Maximum Displacement 0.278269 0.001800 NO RMS Displacement 0.072751 0.001200 NO Predicted change in Energy=-8.536490D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749287 2.760347 0.258581 2 6 0 -1.214390 1.454615 -0.004565 3 6 0 -0.983088 0.326173 0.810065 4 6 0 0.838106 -0.247203 -0.944638 5 6 0 0.427225 0.938481 -1.586746 6 6 0 1.072072 2.188682 -1.496509 7 1 0 -1.267396 3.613651 -0.147326 8 1 0 -1.786874 1.307372 -0.897180 9 1 0 -0.477886 0.896240 -2.156915 10 1 0 2.032827 2.247748 -1.002157 11 1 0 0.953840 2.913336 -2.293388 12 1 0 -0.225368 2.959102 1.179529 13 1 0 -1.663400 -0.509266 0.786757 14 1 0 -0.466493 0.448688 1.748285 15 1 0 1.791735 -0.262336 -0.433475 16 1 0 0.557973 -1.208154 -1.359629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410852 0.000000 3 C 2.506791 1.410852 0.000000 4 C 3.607341 2.827129 2.593162 0.000000 5 C 2.847561 2.337646 2.847561 1.409600 0.000000 6 C 2.593162 2.827129 3.607341 2.508553 1.409600 7 H 1.077648 2.164400 3.435832 4.469344 3.478534 8 H 2.126854 1.070597 2.126854 3.051143 2.348151 9 H 3.063197 2.342399 3.063197 2.123420 1.070562 10 H 3.097156 3.488362 4.009033 2.766848 2.152646 11 H 3.071904 3.473874 4.480684 3.438245 2.162572 12 H 1.078025 2.154930 2.764591 3.990420 3.487271 13 H 3.435832 2.164400 1.077648 3.053513 3.478534 14 H 2.764591 2.154930 1.078025 3.072145 3.487271 15 H 4.009033 3.488362 3.097156 1.082093 2.152646 16 H 4.480684 3.473874 3.071904 1.083568 2.162572 6 7 8 9 10 6 C 0.000000 7 H 3.053513 0.000000 8 H 3.051143 2.480133 0.000000 9 H 2.123420 3.470749 1.862636 0.000000 10 H 1.082093 3.672588 3.935155 3.076316 0.000000 11 H 1.083568 3.167004 3.469875 2.477326 1.809558 12 H 3.072145 1.809640 3.078836 3.930779 3.219507 13 H 4.469344 4.245912 2.480133 3.470749 4.946053 14 H 3.990420 3.775153 3.078836 3.930779 4.128940 15 H 2.766848 4.946053 3.935155 3.076316 2.584966 16 H 3.438245 5.296362 3.469875 2.477326 3.774419 11 12 13 14 15 11 H 0.000000 12 H 3.667939 0.000000 13 H 5.296362 3.775153 0.000000 14 H 4.942364 2.585306 1.809640 0.000000 15 H 3.774419 4.128940 3.672588 3.219507 0.000000 16 H 4.244443 4.942364 3.167004 3.667939 1.809558 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198098 1.302116 1.253396 2 6 0 0.434347 1.162413 0.000000 3 6 0 -0.198098 1.302116 -1.253396 4 6 0 -0.198098 -1.291046 -1.254276 5 6 0 0.434635 -1.175232 0.000000 6 6 0 -0.198098 -1.291046 1.254276 7 1 0 0.374732 1.579703 2.122956 8 1 0 1.478947 0.927914 0.000000 9 1 0 1.477830 -0.934721 0.000000 10 1 0 -1.228832 -1.618233 1.292483 11 1 0 0.378985 -1.587298 2.122222 12 1 0 -1.233039 1.601271 1.292653 13 1 0 0.374732 1.579703 -2.122956 14 1 0 -1.233039 1.601271 -1.292653 15 1 0 -1.228832 -1.618233 -1.292483 16 1 0 0.378985 -1.587298 -2.122222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2880745 3.2969826 2.1401117 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8846578219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.520171423 A.U. after 14 cycles Convg = 0.1939D-08 -V/T = 2.0035 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 -0.008697542 -0.040754017 -0.005106846 2 6 -0.027428695 0.019213314 0.073176579 3 6 -0.001373981 0.035493672 -0.022381431 4 6 -0.004411810 0.032361147 -0.018179829 5 6 0.068692674 -0.011319963 -0.020842525 6 6 -0.010942704 -0.035633845 -0.002774966 7 1 0.009193970 -0.004458859 -0.011000841 8 1 -0.009266891 0.002506258 0.007133586 9 1 0.007523858 -0.002945570 -0.009811608 10 1 -0.008094005 0.000024623 0.004333445 11 1 -0.012105208 0.000269484 0.012286100 12 1 0.003202708 -0.003157101 -0.004444126 13 1 0.009390215 -0.002415693 -0.011463738 14 1 0.003536465 0.000317735 -0.005231380 15 1 -0.007779819 0.003295711 0.003592351 16 1 -0.011439236 0.007203104 0.010715228 ------------------------------------------------------------------- Cartesian Forces: Max 0.073176579 RMS 0.020246552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048774483 RMS 0.013576667 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 --- 0.00606 0.01609 0.01735 0.01825 0.02765 Eigenvalues --- 0.03160 0.04129 0.05223 0.05282 0.05290 Eigenvalues --- 0.05442 0.05449 0.05921 0.07044 0.07231 Eigenvalues --- 0.07732 0.07858 0.07912 0.08184 0.08217 Eigenvalues --- 0.08346 0.10179 0.12213 0.15976 0.15998 Eigenvalues --- 0.16261 0.17481 0.31010 0.36027 0.36028 Eigenvalues --- 0.36030 0.36031 0.36055 0.36056 0.36058 Eigenvalues --- 0.36059 0.36369 0.36746 0.37520 0.38424 Eigenvalues --- 0.39332 0.462691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D29 D11 D26 D15 1 0.22146 0.22146 0.21805 0.21805 0.21755 D30 D12 D27 D13 D28 1 0.21755 0.21415 0.21415 0.20421 0.20421 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.08069 -0.08069 0.00000 0.05290 2 R2 -0.58165 0.58165 -0.00020 0.01609 3 R3 0.00406 -0.00406 -0.00003 0.01735 4 R4 0.00337 -0.00337 0.00007 0.01825 5 R5 -0.08069 0.08069 -0.00682 0.02765 6 R6 0.00000 0.00000 -0.01166 0.03160 7 R7 0.58165 -0.58165 0.00000 0.04129 8 R8 -0.00406 0.00406 -0.00656 0.05223 9 R9 -0.00337 0.00337 0.00000 0.05282 10 R10 -0.07849 0.07849 0.00000 0.00606 11 R11 -0.00337 0.00337 -0.01240 0.05442 12 R12 -0.00406 0.00406 0.00000 0.05449 13 R13 0.07849 -0.07849 0.00000 0.05921 14 R14 0.00000 0.00000 0.00098 0.07044 15 R15 0.00337 -0.00337 0.00000 0.07231 16 R16 0.00406 -0.00406 0.00153 0.07732 17 A1 0.11247 -0.11247 0.00000 0.07858 18 A2 -0.02855 0.02855 0.00628 0.07912 19 A3 -0.02350 0.02350 0.00882 0.08184 20 A4 0.03394 -0.03394 0.00000 0.08217 21 A5 0.00987 -0.00987 0.00000 0.08346 22 A6 -0.02483 0.02483 -0.00029 0.10179 23 A7 0.00000 0.00000 0.00090 0.12213 24 A8 -0.00987 0.00987 0.00000 0.15976 25 A9 0.00987 -0.00987 0.00000 0.15998 26 A10 -0.11247 0.11247 -0.01620 0.16261 27 A11 0.02855 -0.02855 0.00000 0.17481 28 A12 0.02350 -0.02350 0.00502 0.31010 29 A13 -0.03394 0.03394 -0.00210 0.36027 30 A14 -0.00987 0.00987 0.00000 0.36028 31 A15 0.02483 -0.02483 0.00000 0.36030 32 A16 -0.11214 0.11214 -0.00364 0.36031 33 A17 -0.00922 0.00922 -0.00317 0.36055 34 A18 -0.03621 0.03621 0.00000 0.36056 35 A19 0.02697 -0.02697 0.00000 0.36058 36 A20 0.03269 -0.03269 -0.00477 0.36059 37 A21 0.02751 -0.02751 -0.00013 0.36369 38 A22 0.00000 0.00000 -0.00457 0.36746 39 A23 0.01013 -0.01013 0.01645 0.37520 40 A24 -0.01013 0.01013 0.00000 0.38424 41 A25 0.11214 -0.11214 0.00000 0.39332 42 A26 0.00922 -0.00922 -0.05408 0.46269 43 A27 0.03621 -0.03621 0.000001000.00000 44 A28 -0.02697 0.02697 0.000001000.00000 45 A29 -0.03269 0.03269 0.000001000.00000 46 A30 -0.02751 0.02751 0.000001000.00000 47 D1 0.05738 -0.05738 0.000001000.00000 48 D2 0.05736 -0.05736 0.000001000.00000 49 D3 0.16034 -0.16034 0.000001000.00000 50 D4 0.16032 -0.16032 0.000001000.00000 51 D5 -0.01528 0.01528 0.000001000.00000 52 D6 -0.01530 0.01530 0.000001000.00000 53 D7 0.00076 -0.00076 0.000001000.00000 54 D8 -0.00712 0.00712 0.000001000.00000 55 D9 0.00054 -0.00054 0.000001000.00000 56 D10 0.00090 -0.00090 0.000001000.00000 57 D11 -0.00698 0.00698 0.000001000.00000 58 D12 0.00068 -0.00068 0.000001000.00000 59 D13 0.00769 -0.00769 0.000001000.00000 60 D14 -0.00019 0.00019 0.000001000.00000 61 D15 0.00747 -0.00747 0.000001000.00000 62 D16 0.05738 -0.05738 0.000001000.00000 63 D17 0.16034 -0.16034 0.000001000.00000 64 D18 -0.01528 0.01528 0.000001000.00000 65 D19 0.05736 -0.05736 0.000001000.00000 66 D20 0.16032 -0.16032 0.000001000.00000 67 D21 -0.01530 0.01530 0.000001000.00000 68 D22 0.00076 -0.00076 0.000001000.00000 69 D23 -0.00712 0.00712 0.000001000.00000 70 D24 0.00054 -0.00054 0.000001000.00000 71 D25 0.00090 -0.00090 0.000001000.00000 72 D26 -0.00698 0.00698 0.000001000.00000 73 D27 0.00068 -0.00068 0.000001000.00000 74 D28 0.00769 -0.00769 0.000001000.00000 75 D29 -0.00019 0.00019 0.000001000.00000 76 D30 0.00747 -0.00747 0.000001000.00000 77 D31 -0.05642 0.05642 0.000001000.00000 78 D32 -0.05615 0.05615 0.000001000.00000 79 D33 0.01387 -0.01387 0.000001000.00000 80 D34 0.01413 -0.01413 0.000001000.00000 81 D35 -0.15973 0.15973 0.000001000.00000 82 D36 -0.15947 0.15947 0.000001000.00000 83 D37 -0.05642 0.05642 0.000001000.00000 84 D38 0.01387 -0.01387 0.000001000.00000 85 D39 -0.15973 0.15973 0.000001000.00000 86 D40 -0.05615 0.05615 0.000001000.00000 87 D41 0.01413 -0.01413 0.000001000.00000 88 D42 -0.15947 0.15947 0.000001000.00000 RFO step: Lambda0=5.290477708D-02 Lambda=-1.64543204D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05082104 RMS(Int)= 0.00161043 Iteration 2 RMS(Cart)= 0.00178500 RMS(Int)= 0.00072215 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00072215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072215 ClnCor: largest displacement from symmetrization is 2.90D-02 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66612 -0.04877 0.00000 -0.05488 -0.05195 2.61417 R2 4.90037 0.01527 0.00000 -0.04605 -0.07482 4.82555 R3 2.03646 -0.00381 0.00000 -0.00555 -0.00555 2.03091 R4 2.03717 -0.00282 0.00000 -0.00359 -0.00359 2.03358 R5 2.66612 -0.04877 0.00000 -0.04690 -0.05195 2.61417 R6 2.02314 -0.00134 0.00000 0.00829 0.00829 2.03143 R7 4.90037 0.01527 0.00000 -0.10358 -0.07482 4.82555 R8 2.03646 -0.00381 0.00000 -0.00515 -0.00555 2.03091 R9 2.03717 -0.00282 0.00000 -0.00325 -0.00359 2.03358 R10 2.66376 -0.04608 0.00000 -0.04207 -0.04469 2.61907 R11 2.04486 -0.00521 0.00000 -0.00600 -0.00188 2.04298 R12 2.04765 -0.00753 0.00000 -0.00960 -0.00362 2.04402 R13 2.66376 -0.04608 0.00000 -0.04983 -0.04469 2.61907 R14 2.02307 -0.00102 0.00000 0.00903 0.00903 2.03210 R15 2.04486 -0.00521 0.00000 -0.00634 -0.00188 2.04298 R16 2.04765 -0.00753 0.00000 -0.01000 -0.00362 2.04402 A1 1.47192 0.01299 0.00000 0.03677 0.03890 1.51082 A2 2.09911 -0.00141 0.00000 0.00601 0.00678 2.10589 A3 2.08310 -0.00209 0.00000 0.00446 0.00400 2.08710 A4 1.83104 -0.00156 0.00000 -0.04912 -0.05011 1.78093 A5 1.85198 -0.01726 0.00000 -0.04507 -0.04648 1.80550 A6 1.99264 0.00596 0.00000 0.01760 0.01552 2.00817 A7 2.18768 0.00795 0.00000 -0.01924 -0.02092 2.16676 A8 2.04775 -0.00400 0.00000 0.00997 0.00929 2.05704 A9 2.04775 -0.00400 0.00000 0.00900 0.00929 2.05704 A10 1.47192 0.01299 0.00000 0.04790 0.03890 1.51082 A11 2.09911 -0.00141 0.00000 0.00319 0.00678 2.10589 A12 2.08310 -0.00209 0.00000 0.00213 0.00400 2.08710 A13 1.83104 -0.00156 0.00000 -0.04577 -0.05011 1.78093 A14 1.85198 -0.01726 0.00000 -0.04410 -0.04648 1.80550 A15 1.99264 0.00596 0.00000 0.01514 0.01552 2.00817 A16 1.48824 0.01175 0.00000 0.04632 0.04701 1.53525 A17 1.87798 -0.01777 0.00000 -0.04412 -0.03116 1.84682 A18 1.84801 -0.00168 0.00000 -0.04318 -0.03398 1.81403 A19 2.07582 -0.00123 0.00000 0.00359 0.00079 2.07661 A20 2.08995 -0.00142 0.00000 0.00408 0.00141 2.09137 A21 1.97833 0.00649 0.00000 0.01502 0.00761 1.98594 A22 2.19386 0.00637 0.00000 -0.02639 -0.02720 2.16665 A23 2.04413 -0.00345 0.00000 0.01104 0.00988 2.05401 A24 2.04413 -0.00345 0.00000 0.01204 0.00988 2.05401 A25 1.48824 0.01175 0.00000 0.03523 0.04701 1.53525 A26 1.87798 -0.01777 0.00000 -0.04503 -0.03116 1.84682 A27 1.84801 -0.00168 0.00000 -0.04676 -0.03398 1.81403 A28 2.07582 -0.00123 0.00000 0.00626 0.00079 2.07661 A29 2.08995 -0.00142 0.00000 0.00731 0.00141 2.09137 A30 1.97833 0.00649 0.00000 0.01774 0.00761 1.98594 D1 1.76473 -0.02335 0.00000 -0.09174 -0.07849 1.68623 D2 -1.37301 -0.00967 0.00000 -0.00692 -0.00722 -1.38023 D3 -2.70375 -0.01773 0.00000 -0.12719 -0.11356 -2.81732 D4 0.44169 -0.00405 0.00000 -0.04237 -0.04229 0.39940 D5 -0.07338 -0.01065 0.00000 -0.06065 -0.04717 -0.12055 D6 3.07207 0.00304 0.00000 0.02417 0.02410 3.09617 D7 -0.00007 0.00030 0.00000 0.00183 0.00252 0.00245 D8 -2.07503 -0.00069 0.00000 -0.01228 -0.00980 -2.08483 D9 2.08748 0.00199 0.00000 0.01622 0.01394 2.10142 D10 -2.09191 -0.00143 0.00000 -0.01170 -0.01106 -2.10297 D11 2.11631 -0.00242 0.00000 -0.02581 -0.02338 2.09293 D12 -0.00436 0.00026 0.00000 0.00268 0.00036 -0.00400 D13 2.07603 0.00090 0.00000 0.01451 0.01406 2.09009 D14 0.00107 -0.00009 0.00000 0.00039 0.00175 0.00281 D15 -2.11961 0.00259 0.00000 0.02889 0.02549 -2.09412 D16 -1.76473 0.02335 0.00000 0.08607 0.07849 -1.68623 D17 2.70375 0.01773 0.00000 0.11133 0.11356 2.81732 D18 0.07338 0.01065 0.00000 0.06216 0.04717 0.12055 D19 1.37301 0.00967 0.00000 0.00125 0.00722 1.38023 D20 -0.44169 0.00405 0.00000 0.02651 0.04229 -0.39940 D21 -3.07207 -0.00304 0.00000 -0.02266 -0.02410 -3.09617 D22 0.00007 -0.00030 0.00000 -0.00191 -0.00252 -0.00245 D23 2.07503 0.00069 0.00000 0.01299 0.00980 2.08483 D24 -2.08748 -0.00199 0.00000 -0.01627 -0.01394 -2.10142 D25 2.09191 0.00143 0.00000 0.01161 0.01106 2.10297 D26 -2.11631 0.00242 0.00000 0.02650 0.02338 -2.09293 D27 0.00436 -0.00026 0.00000 -0.00275 -0.00036 0.00400 D28 -2.07603 -0.00090 0.00000 -0.01527 -0.01406 -2.09009 D29 -0.00107 0.00009 0.00000 -0.00037 -0.00175 -0.00281 D30 2.11961 -0.00259 0.00000 -0.02963 -0.02549 2.09412 D31 1.73209 -0.02270 0.00000 -0.08365 -0.09606 1.63603 D32 -1.35831 -0.01003 0.00000 -0.00447 -0.00390 -1.36221 D33 -0.14439 -0.00873 0.00000 -0.05904 -0.08674 -0.23113 D34 3.04840 0.00393 0.00000 0.02014 0.00541 3.05381 D35 -2.70794 -0.01805 0.00000 -0.10677 -0.10808 -2.81602 D36 0.48485 -0.00538 0.00000 -0.02759 -0.01593 0.46892 D37 -1.73209 0.02270 0.00000 0.08923 0.09606 -1.63603 D38 0.14439 0.00873 0.00000 0.05767 0.08674 0.23113 D39 2.70794 0.01805 0.00000 0.12256 0.10808 2.81602 D40 1.35831 0.01003 0.00000 0.01002 0.00390 1.36221 D41 -3.04840 -0.00393 0.00000 -0.02153 -0.00541 -3.05381 D42 -0.48485 0.00538 0.00000 0.04336 0.01593 -0.46892 Item Value Threshold Converged? Maximum Force 0.048774 0.000450 NO RMS Force 0.013577 0.000300 NO Maximum Displacement 0.123599 0.001800 NO RMS Displacement 0.048562 0.001200 NO Predicted change in Energy=-2.505246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747070 2.726980 0.253764 2 6 0 -1.255120 1.462785 0.014228 3 6 0 -0.975064 0.353270 0.791549 4 6 0 0.819273 -0.212561 -0.934981 5 6 0 0.443039 0.927867 -1.626890 6 6 0 1.047688 2.165534 -1.473759 7 1 0 -1.210638 3.594860 -0.178542 8 1 0 -1.851271 1.319979 -0.868836 9 1 0 -0.451061 0.878845 -2.222321 10 1 0 1.990965 2.226358 -0.949064 11 1 0 0.922418 2.923396 -2.235283 12 1 0 -0.181999 2.911238 1.150867 13 1 0 -1.605508 -0.516239 0.752863 14 1 0 -0.416384 0.470984 1.703728 15 1 0 1.756654 -0.213122 -0.396378 16 1 0 0.527659 -1.186548 -1.304139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383359 0.000000 3 C 2.444523 1.383359 0.000000 4 C 3.536587 2.830352 2.553569 0.000000 5 C 2.861822 2.421394 2.861822 1.385954 0.000000 6 C 2.553569 2.830352 3.536587 2.449038 1.385954 7 H 1.074710 2.141235 3.391825 4.380548 3.456184 8 H 2.111669 1.074984 2.111669 3.079750 2.447908 9 H 3.103904 2.447376 3.103904 2.112383 1.075340 10 H 3.032203 3.471029 3.916059 2.705806 2.131103 11 H 3.003519 3.454758 4.400874 3.396417 2.140579 12 H 1.076127 2.131092 2.702085 3.887342 3.469923 13 H 3.391825 2.141235 1.074710 2.969950 3.456184 14 H 2.702085 2.131092 1.076127 2.992802 3.469923 15 H 3.916059 3.471029 3.032203 1.081099 2.131103 16 H 4.400874 3.454758 3.003519 1.081650 2.140579 6 7 8 9 10 6 C 0.000000 7 H 2.969950 0.000000 8 H 3.079750 2.462113 0.000000 9 H 2.112383 3.482920 1.996775 0.000000 10 H 1.081099 3.566057 3.948511 3.066018 0.000000 11 H 1.081650 3.038252 3.483026 2.463087 1.811633 12 H 2.992802 1.814598 3.065579 3.947330 3.098474 13 H 4.380548 4.233742 2.462113 3.482920 4.832495 14 H 3.887342 3.732610 3.065579 3.947330 3.989231 15 H 2.705806 4.832495 3.948511 3.066018 2.512255 16 H 3.396417 5.210615 3.483026 2.463087 3.730317 11 12 13 14 15 11 H 0.000000 12 H 3.561726 0.000000 13 H 5.210615 3.732610 0.000000 14 H 4.829339 2.513052 1.814598 0.000000 15 H 3.730317 3.989231 3.566057 3.098474 0.000000 16 H 4.232552 4.829339 3.038252 3.561726 1.811633 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199490 1.285566 1.222261 2 6 0 0.442929 1.201560 0.000000 3 6 0 -0.199490 1.285566 -1.222261 4 6 0 -0.199490 -1.268002 -1.224519 5 6 0 0.447889 -1.219829 0.000000 6 6 0 -0.199490 -1.268002 1.224519 7 1 0 0.351931 1.510530 2.116871 8 1 0 1.497241 0.991758 0.000000 9 1 0 1.501554 -1.005012 0.000000 10 1 0 -1.239193 -1.562613 1.256128 11 1 0 0.354840 -1.527720 2.116276 12 1 0 -1.245545 1.535854 1.256526 13 1 0 0.351931 1.510530 -2.116871 14 1 0 -1.245545 1.535854 -1.256526 15 1 0 -1.239193 -1.562613 -1.256128 16 1 0 0.354840 -1.527720 -2.116276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4258424 3.3172838 2.1907662 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9534452262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.547026218 A.U. after 13 cycles Convg = 0.1833D-08 -V/T = 2.0025 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 0.000561387 -0.017091714 -0.007629203 2 6 -0.024813583 0.012711260 0.045586069 3 6 0.003334380 0.011778714 -0.014170052 4 6 -0.002361885 0.010461322 -0.010136405 5 6 0.041017719 -0.007173408 -0.014272990 6 6 -0.004631629 -0.013169630 -0.004782605 7 1 0.006896139 -0.002575114 -0.008081504 8 1 -0.006394283 0.002266631 0.007293748 9 1 0.007997821 -0.002342412 -0.006948415 10 1 -0.007449278 0.000782263 0.004124049 11 1 -0.009539780 0.000393215 0.010477395 12 1 0.002327322 -0.001595983 -0.003021421 13 1 0.006910956 -0.002420842 -0.008116456 14 1 0.002451925 -0.000298709 -0.003315330 15 1 -0.007292133 0.002418345 0.003753381 16 1 -0.009015076 0.005856062 0.009239740 ------------------------------------------------------------------- Cartesian Forces: Max 0.045586069 RMS 0.012048572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019658593 RMS 0.008087894 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 --- 0.00412 0.00582 0.01621 0.01846 0.01933 Eigenvalues --- 0.03034 0.04267 0.05041 0.05258 0.05412 Eigenvalues --- 0.05596 0.05650 0.06042 0.07094 0.07304 Eigenvalues --- 0.07630 0.07843 0.07873 0.08108 0.08198 Eigenvalues --- 0.08217 0.10002 0.12394 0.15825 0.15875 Eigenvalues --- 0.15949 0.17454 0.30696 0.36027 0.36028 Eigenvalues --- 0.36029 0.36030 0.36055 0.36056 0.36058 Eigenvalues --- 0.36060 0.36369 0.36767 0.37922 0.38356 Eigenvalues --- 0.39382 0.465521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D17 D3 D35 1 0.39128 0.39128 -0.21016 0.21016 0.20699 D39 D31 D37 D33 D38 1 -0.20699 0.20126 -0.20126 0.18899 -0.18899 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.08043 -0.08043 0.00000 0.05258 2 R2 -0.58015 0.58015 0.00000 0.00582 3 R3 0.00406 -0.00406 0.00127 0.01621 4 R4 0.00337 -0.00337 0.00078 0.01846 5 R5 -0.08043 0.08043 0.00548 0.01933 6 R6 0.00000 0.00000 -0.00206 0.03034 7 R7 0.58015 -0.58015 0.00000 0.04267 8 R8 -0.00406 0.00406 0.00835 0.05041 9 R9 -0.00337 0.00337 -0.01757 0.00412 10 R10 -0.07836 0.07836 0.00000 0.05412 11 R11 -0.00337 0.00337 -0.00348 0.05596 12 R12 -0.00406 0.00406 0.00000 0.05650 13 R13 0.07836 -0.07836 0.00000 0.06042 14 R14 0.00000 0.00000 -0.00012 0.07094 15 R15 0.00337 -0.00337 0.00000 0.07304 16 R16 0.00406 -0.00406 0.00335 0.07630 17 A1 0.11249 -0.11249 0.00454 0.07843 18 A2 -0.02525 0.02525 0.00000 0.07873 19 A3 -0.02032 0.02032 0.00000 0.08108 20 A4 0.03183 -0.03183 0.00034 0.08198 21 A5 0.01086 -0.01086 0.00000 0.08217 22 A6 -0.02143 0.02143 -0.00012 0.10002 23 A7 0.00000 0.00000 0.00041 0.12394 24 A8 -0.00975 0.00975 0.00000 0.15825 25 A9 0.00975 -0.00975 -0.01049 0.15875 26 A10 -0.11249 0.11249 0.00000 0.15949 27 A11 0.02525 -0.02525 0.00000 0.17454 28 A12 0.02032 -0.02032 0.00778 0.30696 29 A13 -0.03183 0.03183 -0.00319 0.36027 30 A14 -0.01086 0.01086 0.00000 0.36028 31 A15 0.02143 -0.02143 -0.00144 0.36029 32 A16 -0.11242 0.11242 0.00000 0.36030 33 A17 -0.01037 0.01037 -0.00283 0.36055 34 A18 -0.03463 0.03463 0.00000 0.36056 35 A19 0.02626 -0.02626 0.00000 0.36058 36 A20 0.03227 -0.03227 -0.00270 0.36060 37 A21 0.02582 -0.02582 -0.00004 0.36369 38 A22 0.00000 0.00000 -0.00111 0.36767 39 A23 0.00996 -0.00996 0.00238 0.37922 40 A24 -0.00996 0.00996 0.00000 0.38356 41 A25 0.11242 -0.11242 0.00000 0.39382 42 A26 0.01037 -0.01037 -0.02784 0.46552 43 A27 0.03463 -0.03463 0.000001000.00000 44 A28 -0.02626 0.02626 0.000001000.00000 45 A29 -0.03227 0.03227 0.000001000.00000 46 A30 -0.02582 0.02582 0.000001000.00000 47 D1 0.05981 -0.05981 0.000001000.00000 48 D2 0.05942 -0.05942 0.000001000.00000 49 D3 0.16197 -0.16197 0.000001000.00000 50 D4 0.16159 -0.16159 0.000001000.00000 51 D5 -0.01524 0.01524 0.000001000.00000 52 D6 -0.01563 0.01563 0.000001000.00000 53 D7 0.00075 -0.00075 0.000001000.00000 54 D8 -0.00737 0.00737 0.000001000.00000 55 D9 0.00088 -0.00088 0.000001000.00000 56 D10 0.00093 -0.00093 0.000001000.00000 57 D11 -0.00719 0.00719 0.000001000.00000 58 D12 0.00106 -0.00106 0.000001000.00000 59 D13 0.00764 -0.00764 0.000001000.00000 60 D14 -0.00048 0.00048 0.000001000.00000 61 D15 0.00777 -0.00777 0.000001000.00000 62 D16 0.05981 -0.05981 0.000001000.00000 63 D17 0.16197 -0.16197 0.000001000.00000 64 D18 -0.01524 0.01524 0.000001000.00000 65 D19 0.05942 -0.05942 0.000001000.00000 66 D20 0.16159 -0.16159 0.000001000.00000 67 D21 -0.01563 0.01563 0.000001000.00000 68 D22 0.00075 -0.00075 0.000001000.00000 69 D23 -0.00737 0.00737 0.000001000.00000 70 D24 0.00088 -0.00088 0.000001000.00000 71 D25 0.00093 -0.00093 0.000001000.00000 72 D26 -0.00719 0.00719 0.000001000.00000 73 D27 0.00106 -0.00106 0.000001000.00000 74 D28 0.00764 -0.00764 0.000001000.00000 75 D29 -0.00048 0.00048 0.000001000.00000 76 D30 0.00777 -0.00777 0.000001000.00000 77 D31 -0.05889 0.05889 0.000001000.00000 78 D32 -0.05814 0.05814 0.000001000.00000 79 D33 0.01345 -0.01345 0.000001000.00000 80 D34 0.01421 -0.01421 0.000001000.00000 81 D35 -0.16090 0.16090 0.000001000.00000 82 D36 -0.16015 0.16015 0.000001000.00000 83 D37 -0.05889 0.05889 0.000001000.00000 84 D38 0.01345 -0.01345 0.000001000.00000 85 D39 -0.16090 0.16090 0.000001000.00000 86 D40 -0.05814 0.05814 0.000001000.00000 87 D41 0.01421 -0.01421 0.000001000.00000 88 D42 -0.16015 0.16015 0.000001000.00000 RFO step: Lambda0=5.257921579D-02 Lambda=-1.85548378D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.06778835 RMS(Int)= 0.00234929 Iteration 2 RMS(Cart)= 0.00309563 RMS(Int)= 0.00088418 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00088415 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088415 ClnCor: largest displacement from symmetrization is 1.12D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61417 -0.01966 0.00000 0.00407 0.00503 2.61920 R2 4.82555 0.00626 0.00000 -0.15029 -0.16144 4.66411 R3 2.03091 -0.00180 0.00000 -0.00164 -0.00164 2.02927 R4 2.03358 -0.00157 0.00000 -0.00175 -0.00175 2.03184 R5 2.61417 -0.01966 0.00000 0.00716 0.00503 2.61920 R6 2.03143 -0.00275 0.00000 -0.00077 -0.00077 2.03066 R7 4.82555 0.00626 0.00000 -0.17256 -0.16144 4.66411 R8 2.03091 -0.00180 0.00000 -0.00148 -0.00164 2.02927 R9 2.03358 -0.00157 0.00000 -0.00162 -0.00175 2.03184 R10 2.61907 -0.01908 0.00000 0.00741 0.00660 2.62568 R11 2.04298 -0.00445 0.00000 -0.00366 -0.00237 2.04061 R12 2.04402 -0.00600 0.00000 -0.00423 -0.00225 2.04177 R13 2.61907 -0.01908 0.00000 0.00440 0.00660 2.62568 R14 2.03210 -0.00270 0.00000 -0.00082 -0.00082 2.03128 R15 2.04298 -0.00445 0.00000 -0.00379 -0.00237 2.04061 R16 2.04402 -0.00600 0.00000 -0.00439 -0.00225 2.04177 A1 1.51082 0.01009 0.00000 0.05463 0.05585 1.56666 A2 2.10589 -0.00062 0.00000 0.00995 0.01063 2.11652 A3 2.08710 -0.00111 0.00000 0.00404 0.00456 2.09167 A4 1.78093 -0.00109 0.00000 -0.04518 -0.04626 1.73467 A5 1.80550 -0.01359 0.00000 -0.05947 -0.06039 1.74511 A6 2.00817 0.00347 0.00000 0.00738 0.00479 2.01296 A7 2.16676 0.00679 0.00000 -0.00941 -0.01001 2.15675 A8 2.05704 -0.00372 0.00000 0.00257 0.00184 2.05889 A9 2.05704 -0.00372 0.00000 0.00220 0.00184 2.05889 A10 1.51082 0.01009 0.00000 0.05895 0.05585 1.56666 A11 2.10589 -0.00062 0.00000 0.00898 0.01063 2.11652 A12 2.08710 -0.00111 0.00000 0.00326 0.00456 2.09167 A13 1.78093 -0.00109 0.00000 -0.04395 -0.04626 1.73467 A14 1.80550 -0.01359 0.00000 -0.05905 -0.06039 1.74511 A15 2.00817 0.00347 0.00000 0.00656 0.00479 2.01296 A16 1.53525 0.00937 0.00000 0.05947 0.06025 1.59550 A17 1.84682 -0.01490 0.00000 -0.05992 -0.05545 1.79137 A18 1.81403 -0.00209 0.00000 -0.04095 -0.03818 1.77584 A19 2.07661 -0.00047 0.00000 0.00327 0.00284 2.07945 A20 2.09137 -0.00034 0.00000 0.01260 0.01183 2.10319 A21 1.98594 0.00459 0.00000 0.00645 0.00226 1.98820 A22 2.16665 0.00569 0.00000 -0.01462 -0.01562 2.15103 A23 2.05401 -0.00336 0.00000 0.00295 0.00215 2.05617 A24 2.05401 -0.00336 0.00000 0.00334 0.00215 2.05617 A25 1.53525 0.00937 0.00000 0.05516 0.06025 1.59550 A26 1.84682 -0.01490 0.00000 -0.06032 -0.05545 1.79137 A27 1.81403 -0.00209 0.00000 -0.04228 -0.03818 1.77584 A28 2.07661 -0.00047 0.00000 0.00427 0.00284 2.07945 A29 2.09137 -0.00034 0.00000 0.01383 0.01183 2.10319 A30 1.98594 0.00459 0.00000 0.00745 0.00226 1.98820 D1 1.68623 -0.01835 0.00000 -0.11196 -0.10676 1.57947 D2 -1.38023 -0.00780 0.00000 -0.03761 -0.03771 -1.41794 D3 -2.81732 -0.01368 0.00000 -0.13151 -0.12612 -2.94343 D4 0.39940 -0.00312 0.00000 -0.05716 -0.05706 0.34234 D5 -0.12055 -0.00835 0.00000 -0.07485 -0.06966 -0.19021 D6 3.09617 0.00220 0.00000 -0.00050 -0.00061 3.09556 D7 0.00245 0.00001 0.00000 -0.00040 -0.00016 0.00229 D8 -2.08483 -0.00058 0.00000 -0.01449 -0.01282 -2.09764 D9 2.10142 0.00194 0.00000 0.02425 0.02292 2.12434 D10 -2.10297 -0.00143 0.00000 -0.01964 -0.01873 -2.12170 D11 2.09293 -0.00202 0.00000 -0.03372 -0.03138 2.06155 D12 -0.00400 0.00050 0.00000 0.00501 0.00435 0.00035 D13 2.09009 0.00039 0.00000 0.01295 0.01187 2.10197 D14 0.00281 -0.00020 0.00000 -0.00114 -0.00078 0.00203 D15 -2.09412 0.00232 0.00000 0.03760 0.03496 -2.05916 D16 -1.68623 0.01835 0.00000 0.10967 0.10676 -1.57947 D17 2.81732 0.01368 0.00000 0.12529 0.12612 2.94343 D18 0.12055 0.00835 0.00000 0.07544 0.06966 0.19021 D19 1.38023 0.00780 0.00000 0.03533 0.03771 1.41794 D20 -0.39940 0.00312 0.00000 0.05096 0.05706 -0.34234 D21 -3.09617 -0.00220 0.00000 0.00110 0.00061 -3.09556 D22 -0.00245 -0.00001 0.00000 0.00037 0.00016 -0.00229 D23 2.08483 0.00058 0.00000 0.01477 0.01282 2.09764 D24 -2.10142 -0.00194 0.00000 -0.02428 -0.02292 -2.12434 D25 2.10297 0.00143 0.00000 0.01960 0.01873 2.12170 D26 -2.09293 0.00202 0.00000 0.03400 0.03138 -2.06155 D27 0.00400 -0.00050 0.00000 -0.00505 -0.00435 -0.00035 D28 -2.09009 -0.00039 0.00000 -0.01324 -0.01187 -2.10197 D29 -0.00281 0.00020 0.00000 0.00116 0.00078 -0.00203 D30 2.09412 -0.00232 0.00000 -0.03790 -0.03496 2.05916 D31 1.63603 -0.01721 0.00000 -0.10726 -0.11197 1.52407 D32 -1.36221 -0.00819 0.00000 -0.03784 -0.03774 -1.39995 D33 -0.23113 -0.00532 0.00000 -0.07254 -0.08314 -0.31427 D34 3.05381 0.00370 0.00000 -0.00312 -0.00891 3.04490 D35 -2.81602 -0.01420 0.00000 -0.11852 -0.11863 -2.93466 D36 0.46892 -0.00518 0.00000 -0.04910 -0.04441 0.42452 D37 -1.63603 0.01721 0.00000 0.10953 0.11197 -1.52407 D38 0.23113 0.00532 0.00000 0.07202 0.08314 0.31427 D39 2.81602 0.01420 0.00000 0.12470 0.11863 2.93466 D40 1.36221 0.00819 0.00000 0.04008 0.03774 1.39995 D41 -3.05381 -0.00370 0.00000 0.00257 0.00891 -3.04490 D42 -0.46892 0.00518 0.00000 0.05525 0.04441 -0.42452 Item Value Threshold Converged? Maximum Force 0.019659 0.000450 NO RMS Force 0.008088 0.000300 NO Maximum Displacement 0.171872 0.001800 NO RMS Displacement 0.066905 0.001200 NO Predicted change in Energy=-2.115884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722150 2.717046 0.224630 2 6 0 -1.294003 1.469792 0.028675 3 6 0 -0.949974 0.345108 0.762013 4 6 0 0.783536 -0.200894 -0.907878 5 6 0 0.456715 0.918195 -1.663785 6 6 0 1.011571 2.173252 -1.445762 7 1 0 -1.134846 3.597291 -0.231429 8 1 0 -1.942222 1.340118 -0.818504 9 1 0 -0.399252 0.853828 -2.310777 10 1 0 1.923993 2.252701 -0.873710 11 1 0 0.877159 2.965344 -2.168199 12 1 0 -0.102830 2.892371 1.085888 13 1 0 -1.533644 -0.554715 0.709244 14 1 0 -0.337842 0.445595 1.640226 15 1 0 1.689168 -0.192132 -0.319812 16 1 0 0.478342 -1.186846 -1.227484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386022 0.000000 3 C 2.442698 1.386022 0.000000 4 C 3.473332 2.825684 2.468139 0.000000 5 C 2.862114 2.496736 2.862114 1.389448 0.000000 6 C 2.468139 2.825684 3.473332 2.444972 1.389448 7 H 1.073843 2.149240 3.405554 4.308594 3.429616 8 H 2.114861 1.074577 2.114861 3.132484 2.578259 9 H 3.162930 2.579346 3.162930 2.116495 1.074905 10 H 2.902419 3.432600 3.817615 2.705908 2.134953 11 H 2.888783 3.431744 4.334765 3.409140 2.149889 12 H 1.075203 2.135491 2.703904 3.785371 3.430913 13 H 3.405554 2.149240 1.073843 2.847735 3.429616 14 H 2.703904 2.135491 1.075203 2.858019 3.430913 15 H 3.817615 3.432600 2.902419 1.079846 2.134953 16 H 4.334765 3.431744 2.888783 1.080459 2.149889 6 7 8 9 10 6 C 0.000000 7 H 2.847735 0.000000 8 H 3.132484 2.468065 0.000000 9 H 2.116495 3.520138 2.200934 0.000000 10 H 1.079846 3.402490 3.972842 3.069115 0.000000 11 H 1.080459 2.863319 3.523058 2.471446 1.810918 12 H 2.858019 1.815845 3.069131 3.972512 2.890885 13 H 4.308594 4.275870 2.468065 3.520138 4.726794 14 H 3.785371 3.751199 3.069131 3.972512 3.834241 15 H 2.705908 4.726794 3.972842 3.069115 2.517767 16 H 3.409140 5.146112 3.523058 2.471446 3.747738 11 12 13 14 15 11 H 0.000000 12 H 3.399233 0.000000 13 H 5.146112 3.751199 0.000000 14 H 4.725406 2.519768 1.815845 0.000000 15 H 3.747738 3.834241 3.402490 2.890885 0.000000 16 H 4.276059 4.725406 2.863319 3.399233 1.810918 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200691 1.244353 1.221349 2 6 0 0.454537 1.238062 0.000000 3 6 0 -0.200691 1.244353 -1.221349 4 6 0 -0.200691 -1.223786 -1.222486 5 6 0 0.458762 -1.258670 0.000000 6 6 0 -0.200691 -1.223786 1.222486 7 1 0 0.330507 1.419958 2.137935 8 1 0 1.519068 1.091472 0.000000 9 1 0 1.523261 -1.109458 0.000000 10 1 0 -1.253748 -1.460032 1.258884 11 1 0 0.329365 -1.443361 2.138029 12 1 0 -1.258895 1.430848 1.259884 13 1 0 0.330507 1.419958 -2.137935 14 1 0 -1.258895 1.430848 -1.259884 15 1 0 -1.253748 -1.460032 -1.258884 16 1 0 0.329365 -1.443361 -2.138029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989345 3.4138825 2.2349319 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7272299924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.567045076 A.U. after 12 cycles Convg = 0.4982D-08 -V/T = 2.0027 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 0.002325192 -0.018151443 -0.011251450 2 6 -0.014251419 0.010794600 0.041604021 3 6 0.005110804 0.010850358 -0.017822063 4 6 -0.004658336 0.010803917 -0.009495884 5 6 0.035628450 -0.004103865 -0.003009222 6 6 -0.006923897 -0.012783485 -0.004151951 7 1 0.003196359 -0.002909420 -0.005168751 8 1 -0.004217540 0.001412809 0.004447924 9 1 0.005110798 -0.001586565 -0.004836162 10 1 -0.006606752 0.000086551 0.003673510 11 1 -0.007588114 -0.001900603 0.007327383 12 1 0.001201522 -0.001546550 -0.001841152 13 1 0.003455627 -0.000210106 -0.005780305 14 1 0.001385191 0.000365686 -0.002274386 15 1 -0.006356739 0.002689512 0.003083787 16 1 -0.006811148 0.006188603 0.005494702 ------------------------------------------------------------------- Cartesian Forces: Max 0.041604021 RMS 0.010475027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020438786 RMS 0.006845856 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 --- 0.00573 0.01054 0.01618 0.01813 0.01915 Eigenvalues --- 0.03187 0.04453 0.05199 0.05407 0.05535 Eigenvalues --- 0.05698 0.05848 0.06354 0.06970 0.07426 Eigenvalues --- 0.07564 0.07663 0.07816 0.07916 0.08377 Eigenvalues --- 0.08561 0.09594 0.12903 0.15607 0.15821 Eigenvalues --- 0.15970 0.17702 0.30866 0.36027 0.36028 Eigenvalues --- 0.36029 0.36030 0.36054 0.36056 0.36058 Eigenvalues --- 0.36060 0.36369 0.36693 0.38147 0.38304 Eigenvalues --- 0.39414 0.467461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D29 D11 D26 D15 1 0.21973 0.21973 0.21778 0.21778 0.21695 D30 D12 D27 D13 D28 1 0.21695 0.21500 0.21500 0.20723 0.20723 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.08031 -0.08031 0.00000 0.05199 2 R2 -0.58101 0.58101 -0.01501 0.01054 3 R3 0.00406 -0.00406 0.00058 0.01618 4 R4 0.00337 -0.00337 0.00220 0.01813 5 R5 -0.08031 0.08031 0.00299 0.01915 6 R6 0.00000 0.00000 0.00138 0.03187 7 R7 0.58101 -0.58101 0.00000 0.04453 8 R8 -0.00406 0.00406 0.00000 0.00573 9 R9 -0.00337 0.00337 0.00000 0.05407 10 R10 -0.07834 0.07834 0.00834 0.05535 11 R11 -0.00337 0.00337 0.00000 0.05698 12 R12 -0.00406 0.00406 -0.00361 0.05848 13 R13 0.07834 -0.07834 0.00000 0.06354 14 R14 0.00000 0.00000 0.00100 0.06970 15 R15 0.00337 -0.00337 0.00000 0.07426 16 R16 0.00406 -0.00406 0.00181 0.07564 17 A1 0.11039 -0.11039 0.00000 0.07663 18 A2 -0.02309 0.02309 0.00211 0.07816 19 A3 -0.01680 0.01680 0.00000 0.07916 20 A4 0.03153 -0.03153 0.00000 0.08377 21 A5 0.01103 -0.01103 -0.00064 0.08561 22 A6 -0.01812 0.01812 0.00012 0.09594 23 A7 0.00000 0.00000 0.00014 0.12903 24 A8 -0.00959 0.00959 0.00000 0.15607 25 A9 0.00959 -0.00959 0.00000 0.15821 26 A10 -0.11039 0.11039 -0.00847 0.15970 27 A11 0.02309 -0.02309 0.00000 0.17702 28 A12 0.01680 -0.01680 0.00363 0.30866 29 A13 -0.03153 0.03153 -0.00260 0.36027 30 A14 -0.01103 0.01103 0.00000 0.36028 31 A15 0.01812 -0.01812 -0.00138 0.36029 32 A16 -0.11060 0.11060 0.00000 0.36030 33 A17 -0.01052 0.01052 -0.00259 0.36054 34 A18 -0.03429 0.03429 0.00000 0.36056 35 A19 0.02367 -0.02367 0.00000 0.36058 36 A20 0.03165 -0.03165 -0.00207 0.36060 37 A21 0.02311 -0.02311 -0.00003 0.36369 38 A22 0.00000 0.00000 -0.00073 0.36693 39 A23 0.00968 -0.00968 0.00412 0.38147 40 A24 -0.00968 0.00968 0.00000 0.38304 41 A25 0.11060 -0.11060 0.00000 0.39414 42 A26 0.01052 -0.01052 -0.02400 0.46746 43 A27 0.03429 -0.03429 0.000001000.00000 44 A28 -0.02367 0.02367 0.000001000.00000 45 A29 -0.03165 0.03165 0.000001000.00000 46 A30 -0.02311 0.02311 0.000001000.00000 47 D1 0.05998 -0.05998 0.000001000.00000 48 D2 0.05924 -0.05924 0.000001000.00000 49 D3 0.16262 -0.16262 0.000001000.00000 50 D4 0.16188 -0.16188 0.000001000.00000 51 D5 -0.01543 0.01543 0.000001000.00000 52 D6 -0.01617 0.01617 0.000001000.00000 53 D7 0.00068 -0.00068 0.000001000.00000 54 D8 -0.00677 0.00677 0.000001000.00000 55 D9 0.00204 -0.00204 0.000001000.00000 56 D10 -0.00005 0.00005 0.000001000.00000 57 D11 -0.00750 0.00750 0.000001000.00000 58 D12 0.00131 -0.00131 0.000001000.00000 59 D13 0.00688 -0.00688 0.000001000.00000 60 D14 -0.00057 0.00057 0.000001000.00000 61 D15 0.00824 -0.00824 0.000001000.00000 62 D16 0.05998 -0.05998 0.000001000.00000 63 D17 0.16262 -0.16262 0.000001000.00000 64 D18 -0.01543 0.01543 0.000001000.00000 65 D19 0.05924 -0.05924 0.000001000.00000 66 D20 0.16188 -0.16188 0.000001000.00000 67 D21 -0.01617 0.01617 0.000001000.00000 68 D22 0.00068 -0.00068 0.000001000.00000 69 D23 -0.00677 0.00677 0.000001000.00000 70 D24 0.00204 -0.00204 0.000001000.00000 71 D25 -0.00005 0.00005 0.000001000.00000 72 D26 -0.00750 0.00750 0.000001000.00000 73 D27 0.00131 -0.00131 0.000001000.00000 74 D28 0.00688 -0.00688 0.000001000.00000 75 D29 -0.00057 0.00057 0.000001000.00000 76 D30 0.00824 -0.00824 0.000001000.00000 77 D31 -0.05891 0.05891 0.000001000.00000 78 D32 -0.05778 0.05778 0.000001000.00000 79 D33 0.01375 -0.01375 0.000001000.00000 80 D34 0.01488 -0.01488 0.000001000.00000 81 D35 -0.16156 0.16156 0.000001000.00000 82 D36 -0.16043 0.16043 0.000001000.00000 83 D37 -0.05891 0.05891 0.000001000.00000 84 D38 0.01375 -0.01375 0.000001000.00000 85 D39 -0.16156 0.16156 0.000001000.00000 86 D40 -0.05778 0.05778 0.000001000.00000 87 D41 0.01488 -0.01488 0.000001000.00000 88 D42 -0.16043 0.16043 0.000001000.00000 RFO step: Lambda0=5.198613697D-02 Lambda=-1.30820275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.06122726 RMS(Int)= 0.00189901 Iteration 2 RMS(Cart)= 0.00262759 RMS(Int)= 0.00054440 Iteration 3 RMS(Cart)= 0.00000736 RMS(Int)= 0.00054438 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054438 ClnCor: largest displacement from symmetrization is 7.87D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61920 -0.02044 0.00000 -0.01449 -0.01382 2.60538 R2 4.66411 0.00134 0.00000 -0.16537 -0.17321 4.49089 R3 2.02927 -0.00142 0.00000 -0.00174 -0.00174 2.02753 R4 2.03184 -0.00103 0.00000 -0.00121 -0.00121 2.03063 R5 2.61920 -0.02044 0.00000 -0.01233 -0.01382 2.60538 R6 2.03066 -0.00113 0.00000 0.00109 0.00109 2.03174 R7 4.66411 0.00134 0.00000 -0.18104 -0.17321 4.49089 R8 2.02927 -0.00142 0.00000 -0.00163 -0.00174 2.02753 R9 2.03184 -0.00103 0.00000 -0.00112 -0.00121 2.03063 R10 2.62568 -0.02023 0.00000 -0.01213 -0.01269 2.61298 R11 2.04061 -0.00363 0.00000 -0.00333 -0.00268 2.03793 R12 2.04177 -0.00535 0.00000 -0.00507 -0.00382 2.03795 R13 2.62568 -0.02023 0.00000 -0.01424 -0.01269 2.61298 R14 2.03128 -0.00106 0.00000 0.00111 0.00111 2.03239 R15 2.04061 -0.00363 0.00000 -0.00342 -0.00268 2.03793 R16 2.04177 -0.00535 0.00000 -0.00518 -0.00382 2.03795 A1 1.56666 0.00789 0.00000 0.05622 0.05741 1.62407 A2 2.11652 -0.00123 0.00000 -0.00310 -0.00293 2.11359 A3 2.09167 -0.00057 0.00000 -0.00064 -0.00007 2.09159 A4 1.73467 0.00032 0.00000 -0.01838 -0.01908 1.71558 A5 1.74511 -0.01051 0.00000 -0.05127 -0.05175 1.69336 A6 2.01296 0.00246 0.00000 0.00778 0.00694 2.01990 A7 2.15675 0.00238 0.00000 -0.01887 -0.01944 2.13730 A8 2.05889 -0.00170 0.00000 0.00475 0.00387 2.06275 A9 2.05889 -0.00170 0.00000 0.00449 0.00387 2.06275 A10 1.56666 0.00789 0.00000 0.05919 0.05741 1.62407 A11 2.11652 -0.00123 0.00000 -0.00372 -0.00293 2.11359 A12 2.09167 -0.00057 0.00000 -0.00109 -0.00007 2.09159 A13 1.73467 0.00032 0.00000 -0.01753 -0.01908 1.71558 A14 1.74511 -0.01051 0.00000 -0.05097 -0.05175 1.69336 A15 2.01296 0.00246 0.00000 0.00729 0.00694 2.01990 A16 1.59550 0.00729 0.00000 0.05479 0.05546 1.65096 A17 1.79137 -0.01227 0.00000 -0.06083 -0.05757 1.73380 A18 1.77584 -0.00112 0.00000 -0.02301 -0.02085 1.75500 A19 2.07945 -0.00001 0.00000 0.00101 0.00098 2.08043 A20 2.10319 -0.00086 0.00000 0.00078 -0.00018 2.10302 A21 1.98820 0.00361 0.00000 0.01131 0.00896 1.99717 A22 2.15103 0.00182 0.00000 -0.02053 -0.02136 2.12967 A23 2.05617 -0.00154 0.00000 0.00417 0.00337 2.05954 A24 2.05617 -0.00154 0.00000 0.00443 0.00337 2.05954 A25 1.59550 0.00729 0.00000 0.05181 0.05546 1.65096 A26 1.79137 -0.01227 0.00000 -0.06112 -0.05757 1.73380 A27 1.77584 -0.00112 0.00000 -0.02393 -0.02085 1.75500 A28 2.07945 -0.00001 0.00000 0.00165 0.00098 2.08043 A29 2.10319 -0.00086 0.00000 0.00163 -0.00018 2.10302 A30 1.98820 0.00361 0.00000 0.01194 0.00896 1.99717 D1 1.57947 -0.01475 0.00000 -0.10894 -0.10508 1.47439 D2 -1.41794 -0.00613 0.00000 -0.02973 -0.02969 -1.44763 D3 -2.94343 -0.00964 0.00000 -0.09617 -0.09228 -3.03572 D4 0.34234 -0.00102 0.00000 -0.01697 -0.01689 0.32545 D5 -0.19021 -0.00712 0.00000 -0.08233 -0.07878 -0.26899 D6 3.09556 0.00149 0.00000 -0.00313 -0.00338 3.09218 D7 0.00229 -0.00013 0.00000 -0.00215 -0.00184 0.00045 D8 -2.09764 -0.00016 0.00000 -0.00830 -0.00698 -2.10462 D9 2.12434 0.00069 0.00000 0.00922 0.00883 2.13317 D10 -2.12170 -0.00042 0.00000 -0.00799 -0.00785 -2.12955 D11 2.06155 -0.00045 0.00000 -0.01414 -0.01299 2.04857 D12 0.00035 0.00040 0.00000 0.00338 0.00282 0.00317 D13 2.10197 -0.00015 0.00000 0.00350 0.00285 2.10482 D14 0.00203 -0.00018 0.00000 -0.00265 -0.00229 -0.00025 D15 -2.05916 0.00067 0.00000 0.01487 0.01352 -2.04565 D16 -1.57947 0.01475 0.00000 0.10732 0.10508 -1.47439 D17 2.94343 0.00964 0.00000 0.09179 0.09228 3.03572 D18 0.19021 0.00712 0.00000 0.08275 0.07878 0.26899 D19 1.41794 0.00613 0.00000 0.02813 0.02969 1.44763 D20 -0.34234 0.00102 0.00000 0.01260 0.01689 -0.32545 D21 -3.09556 -0.00149 0.00000 0.00357 0.00338 -3.09218 D22 -0.00229 0.00013 0.00000 0.00214 0.00184 -0.00045 D23 2.09764 0.00016 0.00000 0.00849 0.00698 2.10462 D24 -2.12434 -0.00069 0.00000 -0.00927 -0.00883 -2.13317 D25 2.12170 0.00042 0.00000 0.00799 0.00785 2.12955 D26 -2.06155 0.00045 0.00000 0.01434 0.01299 -2.04857 D27 -0.00035 -0.00040 0.00000 -0.00341 -0.00282 -0.00317 D28 -2.10197 0.00015 0.00000 -0.00368 -0.00285 -2.10482 D29 -0.00203 0.00018 0.00000 0.00267 0.00229 0.00025 D30 2.05916 -0.00067 0.00000 -0.01509 -0.01352 2.04565 D31 1.52407 -0.01356 0.00000 -0.09653 -0.09964 1.42443 D32 -1.39995 -0.00652 0.00000 -0.03270 -0.03257 -1.43252 D33 -0.31427 -0.00359 0.00000 -0.05826 -0.06562 -0.37989 D34 3.04490 0.00344 0.00000 0.00556 0.00144 3.04635 D35 -2.93466 -0.01054 0.00000 -0.08971 -0.08970 -3.02436 D36 0.42452 -0.00350 0.00000 -0.02588 -0.02264 0.40188 D37 -1.52407 0.01356 0.00000 0.09812 0.09964 -1.42443 D38 0.31427 0.00359 0.00000 0.05789 0.06562 0.37989 D39 2.93466 0.01054 0.00000 0.09407 0.08970 3.02436 D40 1.39995 0.00652 0.00000 0.03426 0.03257 1.43252 D41 -3.04490 -0.00344 0.00000 -0.00597 -0.00144 -3.04635 D42 -0.42452 0.00350 0.00000 0.03021 0.02264 -0.40188 Item Value Threshold Converged? Maximum Force 0.020439 0.000450 NO RMS Force 0.006846 0.000300 NO Maximum Displacement 0.147560 0.001800 NO RMS Displacement 0.060614 0.001200 NO Predicted change in Energy=-1.550264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692592 2.694003 0.193821 2 6 0 -1.322256 1.476426 0.045975 3 6 0 -0.918021 0.347002 0.725554 4 6 0 0.749831 -0.178776 -0.883632 5 6 0 0.474020 0.910813 -1.689032 6 6 0 0.975442 2.170123 -1.415796 7 1 0 -1.082511 3.579494 -0.269897 8 1 0 -2.016279 1.358961 -0.766729 9 1 0 -0.346004 0.832909 -2.380538 10 1 0 1.852704 2.263947 -0.795625 11 1 0 0.835444 2.978601 -2.115646 12 1 0 -0.028717 2.855400 1.023219 13 1 0 -1.480575 -0.564865 0.669044 14 1 0 -0.260893 0.438145 1.570870 15 1 0 1.620287 -0.155819 -0.247405 16 1 0 0.437109 -1.168581 -1.176066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378706 0.000000 3 C 2.417017 1.378706 0.000000 4 C 3.390332 2.810233 2.376479 0.000000 5 C 2.843569 2.560620 2.843569 1.382731 0.000000 6 C 2.376479 2.810233 3.390332 2.418973 1.382731 7 H 1.072923 2.140128 3.386293 4.225960 3.399793 8 H 2.111194 1.075153 2.111194 3.166964 2.693152 9 H 3.195484 2.693539 3.195484 2.113076 1.075495 10 H 2.764504 3.377700 3.696698 2.681598 2.128360 11 H 2.783797 3.403647 4.251161 3.390312 2.142049 12 H 1.074561 2.128338 2.677970 3.667212 3.374977 13 H 3.386293 2.140128 1.072923 2.744919 3.399793 14 H 2.677970 2.128338 1.074561 2.725204 3.374977 15 H 3.696698 3.377700 2.764504 1.078427 2.128360 16 H 4.251161 3.403647 2.783797 1.078436 2.142049 6 7 8 9 10 6 C 0.000000 7 H 2.744919 0.000000 8 H 3.166964 2.459579 0.000000 9 H 2.113076 3.541324 2.381371 0.000000 10 H 1.078427 3.259224 3.973520 3.064986 0.000000 11 H 1.078436 2.728812 3.546143 2.463733 1.813286 12 H 2.725204 1.818501 3.064906 3.971991 2.682863 13 H 4.225960 4.267994 2.459579 3.541324 4.610660 14 H 3.667212 3.732499 3.064906 3.971991 3.660757 15 H 2.681598 4.610660 3.973520 3.064986 2.491953 16 H 3.390312 5.067010 3.546143 2.463733 3.732411 11 12 13 14 15 11 H 0.000000 12 H 3.257980 0.000000 13 H 5.067010 3.732499 0.000000 14 H 4.609368 2.489367 1.818501 0.000000 15 H 3.732411 3.660757 3.259224 2.682863 0.000000 16 H 4.270901 4.609368 2.728812 3.257980 1.813286 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200010 1.197772 1.208509 2 6 0 0.459551 1.270688 0.000000 3 6 0 -0.200010 1.197772 -1.208509 4 6 0 -0.200010 -1.178706 -1.209486 5 6 0 0.460835 -1.289932 0.000000 6 6 0 -0.200010 -1.178706 1.209486 7 1 0 0.320137 1.352954 2.133997 8 1 0 1.530996 1.181468 0.000000 9 1 0 1.532555 -1.199902 0.000000 10 1 0 -1.263518 -1.353703 1.245976 11 1 0 0.316466 -1.375855 2.135450 12 1 0 -1.265895 1.329159 1.244684 13 1 0 0.320137 1.352954 -2.133997 14 1 0 -1.265895 1.329159 -1.244684 15 1 0 -1.263518 -1.353703 -1.245976 16 1 0 0.316466 -1.375855 -2.135450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4579714 3.5262513 2.3021990 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7334196049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.582229743 A.U. after 12 cycles Convg = 0.5434D-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 0.004554063 -0.009365637 -0.012659688 2 6 -0.009500252 0.007881775 0.030761459 3 6 0.005651727 0.002062456 -0.015248823 4 6 -0.005247344 0.003442226 -0.005199110 5 6 0.024979058 -0.002300740 0.000434715 6 6 -0.005992901 -0.004319987 -0.003440512 7 1 0.001514964 -0.001442900 -0.002715430 8 1 -0.003376040 0.001191223 0.003826626 9 1 0.004497474 -0.001320708 -0.003922721 10 1 -0.005170663 0.000170309 0.002559574 11 1 -0.005016133 -0.001665981 0.004982980 12 1 0.000412443 -0.000657677 -0.000979151 13 1 0.001638529 -0.000156434 -0.003006890 14 1 0.000484212 0.000089529 -0.001148438 15 1 -0.005006517 0.001879274 0.002172393 16 1 -0.004422618 0.004513272 0.003583016 ------------------------------------------------------------------- Cartesian Forces: Max 0.030761459 RMS 0.007446984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011644256 RMS 0.004573619 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 --- 0.00563 0.00909 0.01592 0.01776 0.01977 Eigenvalues --- 0.03392 0.04033 0.04694 0.05422 0.05752 Eigenvalues --- 0.05757 0.06004 0.06625 0.06825 0.07309 Eigenvalues --- 0.07626 0.07648 0.07839 0.07858 0.08636 Eigenvalues --- 0.08823 0.09204 0.13571 0.15336 0.15594 Eigenvalues --- 0.16103 0.17956 0.30848 0.36027 0.36029 Eigenvalues --- 0.36030 0.36030 0.36054 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.36642 0.38258 0.38262 Eigenvalues --- 0.40253 0.470771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D26 D11 D30 1 0.21879 0.21879 0.21690 0.21690 0.21628 D15 D27 D12 D28 D13 1 0.21628 0.21440 0.21440 0.20820 0.20820 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9139 Tangent TS vect // Eig F Eigenval 1 R1 0.08014 -0.00167 0.00000 0.04033 2 R2 -0.58146 0.47181 -0.02318 0.00909 3 R3 0.00406 0.00000 -0.00048 0.01592 4 R4 0.00338 0.00000 0.00342 0.01776 5 R5 -0.08014 0.00167 0.00575 0.01977 6 R6 0.00000 0.00000 0.00229 0.03392 7 R7 0.58146 -0.47181 0.00000 0.00563 8 R8 -0.00406 0.00000 0.00000 0.04694 9 R9 -0.00338 0.00000 0.00000 0.05422 10 R10 -0.07825 -0.00079 0.01309 0.05752 11 R11 -0.00338 0.00000 0.00000 0.05757 12 R12 -0.00406 0.00000 -0.00493 0.06004 13 R13 0.07825 0.00079 0.00000 0.06625 14 R14 0.00000 0.00000 -0.00274 0.06825 15 R15 0.00338 0.00000 0.00000 0.07309 16 R16 0.00406 0.00000 0.00078 0.07626 17 A1 0.10952 -0.10103 0.00000 0.07648 18 A2 -0.02426 0.00470 0.00156 0.07839 19 A3 -0.01527 0.02877 0.00000 0.07858 20 A4 0.03188 -0.11309 0.00000 0.08636 21 A5 0.01154 0.03065 -0.00117 0.08823 22 A6 -0.01667 0.03377 0.00040 0.09204 23 A7 0.00000 0.00000 0.00005 0.13571 24 A8 -0.00938 -0.00880 0.00000 0.15336 25 A9 0.00938 0.00880 0.00000 0.15594 26 A10 -0.10952 0.10103 -0.01218 0.16103 27 A11 0.02426 -0.00470 0.00000 0.17956 28 A12 0.01527 -0.02877 0.00925 0.30848 29 A13 -0.03188 0.11309 -0.00391 0.36027 30 A14 -0.01154 -0.03065 -0.00183 0.36029 31 A15 0.01667 -0.03377 0.00000 0.36030 32 A16 -0.10980 0.08022 0.00000 0.36030 33 A17 -0.01087 -0.03910 -0.00364 0.36054 34 A18 -0.03435 0.08253 0.00000 0.36058 35 A19 0.02137 -0.04742 0.00000 0.36058 36 A20 0.03245 0.02028 -0.00306 0.36063 37 A21 0.02120 -0.03294 -0.00004 0.36369 38 A22 0.00000 0.00000 0.00012 0.36642 39 A23 0.00939 0.00870 0.00000 0.38258 40 A24 -0.00939 -0.00870 0.00091 0.38262 41 A25 0.10980 -0.08022 0.00000 0.40253 42 A26 0.01087 0.03910 -0.02774 0.47077 43 A27 0.03435 -0.08253 0.000001000.00000 44 A28 -0.02137 0.04742 0.000001000.00000 45 A29 -0.03245 -0.02028 0.000001000.00000 46 A30 -0.02120 0.03294 0.000001000.00000 47 D1 0.06062 -0.06091 0.000001000.00000 48 D2 0.05950 -0.06196 0.000001000.00000 49 D3 0.16260 -0.25699 0.000001000.00000 50 D4 0.16148 -0.25805 0.000001000.00000 51 D5 -0.01524 -0.04123 0.000001000.00000 52 D6 -0.01636 -0.04229 0.000001000.00000 53 D7 0.00063 0.00947 0.000001000.00000 54 D8 -0.00561 -0.02774 0.000001000.00000 55 D9 0.00393 -0.05084 0.000001000.00000 56 D10 -0.00198 0.04285 0.000001000.00000 57 D11 -0.00822 0.00564 0.000001000.00000 58 D12 0.00132 -0.01746 0.000001000.00000 59 D13 0.00578 0.02520 0.000001000.00000 60 D14 -0.00046 -0.01201 0.000001000.00000 61 D15 0.00908 -0.03510 0.000001000.00000 62 D16 0.06062 -0.06091 0.000001000.00000 63 D17 0.16260 -0.25699 0.000001000.00000 64 D18 -0.01524 -0.04123 0.000001000.00000 65 D19 0.05950 -0.06196 0.000001000.00000 66 D20 0.16148 -0.25805 0.000001000.00000 67 D21 -0.01636 -0.04229 0.000001000.00000 68 D22 0.00063 0.00947 0.000001000.00000 69 D23 -0.00561 -0.02774 0.000001000.00000 70 D24 0.00393 -0.05084 0.000001000.00000 71 D25 -0.00198 0.04285 0.000001000.00000 72 D26 -0.00822 0.00564 0.000001000.00000 73 D27 0.00132 -0.01746 0.000001000.00000 74 D28 0.00578 0.02520 0.000001000.00000 75 D29 -0.00046 -0.01201 0.000001000.00000 76 D30 0.00908 -0.03510 0.000001000.00000 77 D31 -0.05942 0.03827 0.000001000.00000 78 D32 -0.05796 0.03963 0.000001000.00000 79 D33 0.01382 0.04645 0.000001000.00000 80 D34 0.01528 0.04781 0.000001000.00000 81 D35 -0.16165 0.19169 0.000001000.00000 82 D36 -0.16019 0.19304 0.000001000.00000 83 D37 -0.05942 0.03827 0.000001000.00000 84 D38 0.01382 0.04645 0.000001000.00000 85 D39 -0.16165 0.19169 0.000001000.00000 86 D40 -0.05796 0.03963 0.000001000.00000 87 D41 0.01528 0.04781 0.000001000.00000 88 D42 -0.16019 0.19304 0.000001000.00000 RFO step: Lambda0=4.032664116D-02 Lambda=-2.31164865D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.06121498 RMS(Int)= 0.00187602 Iteration 2 RMS(Cart)= 0.00267746 RMS(Int)= 0.00044545 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00044543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044543 ClnCor: largest displacement from symmetrization is 7.51D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60538 -0.00931 0.00000 0.00002 0.00014 2.60552 R2 4.49089 -0.00092 0.00000 -0.17358 -0.17358 4.31731 R3 2.02753 -0.00057 0.00000 -0.00036 -0.00036 2.02718 R4 2.03063 -0.00060 0.00000 -0.00088 -0.00088 2.02975 R5 2.60538 -0.00931 0.00000 0.00002 0.00014 2.60552 R6 2.03174 -0.00084 0.00000 0.00137 0.00137 2.03311 R7 4.49089 -0.00092 0.00000 -0.17358 -0.17358 4.31731 R8 2.02753 -0.00057 0.00000 -0.00036 -0.00036 2.02718 R9 2.03063 -0.00060 0.00000 -0.00088 -0.00088 2.02975 R10 2.61298 -0.01008 0.00000 -0.00259 -0.00271 2.61027 R11 2.03793 -0.00272 0.00000 -0.00410 -0.00410 2.03383 R12 2.03795 -0.00383 0.00000 -0.00535 -0.00535 2.03260 R13 2.61298 -0.01008 0.00000 -0.00259 -0.00271 2.61027 R14 2.03239 -0.00081 0.00000 0.00138 0.00138 2.03378 R15 2.03793 -0.00272 0.00000 -0.00410 -0.00410 2.03383 R16 2.03795 -0.00383 0.00000 -0.00535 -0.00535 2.03260 A1 1.62407 0.00599 0.00000 0.05974 0.05991 1.68398 A2 2.11359 -0.00087 0.00000 -0.00146 -0.00187 2.11172 A3 2.09159 -0.00026 0.00000 -0.00300 -0.00221 2.08939 A4 1.71558 0.00131 0.00000 -0.00191 -0.00228 1.71330 A5 1.69336 -0.00797 0.00000 -0.05371 -0.05373 1.63963 A6 2.01990 0.00124 0.00000 0.00197 0.00154 2.02144 A7 2.13730 0.00293 0.00000 -0.01034 -0.01132 2.12598 A8 2.06275 -0.00204 0.00000 -0.00137 -0.00196 2.06080 A9 2.06275 -0.00204 0.00000 -0.00137 -0.00196 2.06080 A10 1.62407 0.00599 0.00000 0.05974 0.05991 1.68398 A11 2.11359 -0.00087 0.00000 -0.00146 -0.00187 2.11172 A12 2.09159 -0.00026 0.00000 -0.00300 -0.00221 2.08939 A13 1.71558 0.00131 0.00000 -0.00191 -0.00228 1.71330 A14 1.69336 -0.00797 0.00000 -0.05371 -0.05373 1.63963 A15 2.01990 0.00124 0.00000 0.00197 0.00154 2.02144 A16 1.65096 0.00561 0.00000 0.05314 0.05301 1.70397 A17 1.73380 -0.00973 0.00000 -0.06844 -0.06854 1.66526 A18 1.75500 -0.00030 0.00000 -0.01332 -0.01362 1.74138 A19 2.08043 0.00016 0.00000 0.00023 0.00134 2.08177 A20 2.10302 -0.00050 0.00000 0.00280 0.00260 2.10562 A21 1.99717 0.00223 0.00000 0.00902 0.00785 2.00502 A22 2.12967 0.00284 0.00000 -0.00952 -0.00963 2.12004 A23 2.05954 -0.00198 0.00000 -0.00140 -0.00193 2.05761 A24 2.05954 -0.00198 0.00000 -0.00140 -0.00193 2.05761 A25 1.65096 0.00561 0.00000 0.05314 0.05301 1.70397 A26 1.73380 -0.00973 0.00000 -0.06844 -0.06854 1.66526 A27 1.75500 -0.00030 0.00000 -0.01332 -0.01362 1.74138 A28 2.08043 0.00016 0.00000 0.00023 0.00134 2.08177 A29 2.10302 -0.00050 0.00000 0.00280 0.00260 2.10562 A30 1.99717 0.00223 0.00000 0.00902 0.00785 2.00502 D1 1.47439 -0.01164 0.00000 -0.10924 -0.10912 1.36527 D2 -1.44763 -0.00526 0.00000 -0.03961 -0.03962 -1.48724 D3 -3.03572 -0.00649 0.00000 -0.07432 -0.07416 -3.10988 D4 0.32545 -0.00011 0.00000 -0.00469 -0.00466 0.32079 D5 -0.26899 -0.00587 0.00000 -0.08165 -0.08162 -0.35060 D6 3.09218 0.00052 0.00000 -0.01202 -0.01211 3.08007 D7 0.00045 -0.00018 0.00000 -0.00234 -0.00201 -0.00155 D8 -2.10462 0.00018 0.00000 -0.00221 -0.00094 -2.10556 D9 2.13317 0.00076 0.00000 0.01213 0.01234 2.14551 D10 -2.12955 -0.00072 0.00000 -0.01282 -0.01307 -2.14262 D11 2.04857 -0.00036 0.00000 -0.01269 -0.01200 2.03656 D12 0.00317 0.00022 0.00000 0.00165 0.00127 0.00445 D13 2.10482 -0.00046 0.00000 -0.00220 -0.00287 2.10195 D14 -0.00025 -0.00011 0.00000 -0.00207 -0.00180 -0.00206 D15 -2.04565 0.00048 0.00000 0.01227 0.01147 -2.03417 D16 -1.47439 0.01164 0.00000 0.10924 0.10912 -1.36527 D17 3.03572 0.00649 0.00000 0.07432 0.07416 3.10988 D18 0.26899 0.00587 0.00000 0.08165 0.08162 0.35060 D19 1.44763 0.00526 0.00000 0.03961 0.03962 1.48724 D20 -0.32545 0.00011 0.00000 0.00469 0.00466 -0.32079 D21 -3.09218 -0.00052 0.00000 0.01202 0.01211 -3.08007 D22 -0.00045 0.00018 0.00000 0.00234 0.00201 0.00155 D23 2.10462 -0.00018 0.00000 0.00221 0.00094 2.10556 D24 -2.13317 -0.00076 0.00000 -0.01213 -0.01234 -2.14551 D25 2.12955 0.00072 0.00000 0.01282 0.01307 2.14262 D26 -2.04857 0.00036 0.00000 0.01269 0.01200 -2.03656 D27 -0.00317 -0.00022 0.00000 -0.00165 -0.00127 -0.00445 D28 -2.10482 0.00046 0.00000 0.00220 0.00287 -2.10195 D29 0.00025 0.00011 0.00000 0.00207 0.00180 0.00206 D30 2.04565 -0.00048 0.00000 -0.01227 -0.01147 2.03417 D31 1.42443 -0.01048 0.00000 -0.09511 -0.09522 1.32921 D32 -1.43252 -0.00559 0.00000 -0.04518 -0.04526 -1.47778 D33 -0.37989 -0.00251 0.00000 -0.04692 -0.04696 -0.42685 D34 3.04635 0.00238 0.00000 0.00301 0.00300 3.04934 D35 -3.02436 -0.00741 0.00000 -0.07665 -0.07665 -3.10101 D36 0.40188 -0.00252 0.00000 -0.02672 -0.02669 0.37519 D37 -1.42443 0.01048 0.00000 0.09511 0.09522 -1.32921 D38 0.37989 0.00251 0.00000 0.04692 0.04696 0.42685 D39 3.02436 0.00741 0.00000 0.07665 0.07665 3.10101 D40 1.43252 0.00559 0.00000 0.04518 0.04526 1.47778 D41 -3.04635 -0.00238 0.00000 -0.00301 -0.00300 -3.04934 D42 -0.40188 0.00252 0.00000 0.02672 0.02669 -0.37519 Item Value Threshold Converged? Maximum Force 0.011644 0.000450 NO RMS Force 0.004574 0.000300 NO Maximum Displacement 0.149652 0.001800 NO RMS Displacement 0.061241 0.001200 NO Predicted change in Energy=-1.140257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660333 2.678807 0.157286 2 6 0 -1.342735 1.483902 0.070291 3 6 0 -0.885070 0.339011 0.687387 4 6 0 0.717071 -0.165891 -0.861070 5 6 0 0.498873 0.904478 -1.706456 6 6 0 0.941843 2.174283 -1.391257 7 1 0 -1.043221 3.568432 -0.303937 8 1 0 -2.087868 1.381192 -0.698954 9 1 0 -0.276146 0.811068 -2.447325 10 1 0 1.773588 2.289546 -0.718026 11 1 0 0.797466 2.991012 -2.076118 12 1 0 0.048334 2.830685 0.950009 13 1 0 -1.441362 -0.576726 0.635186 14 1 0 -0.183711 0.414802 1.497348 15 1 0 1.541094 -0.131011 -0.169627 16 1 0 0.399166 -1.155807 -1.136620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378782 0.000000 3 C 2.409597 1.378782 0.000000 4 C 3.320632 2.798580 2.284622 0.000000 5 C 2.822328 2.623753 2.822328 1.381296 0.000000 6 C 2.284622 2.798580 3.320632 2.409986 1.381296 7 H 1.072735 2.138930 3.381848 4.165836 3.382567 8 H 2.110642 1.075877 2.110642 3.207402 2.816655 9 H 3.228010 2.815796 3.228010 2.111193 1.076228 10 H 2.615658 3.313906 3.584443 2.676913 2.126102 11 H 2.685283 3.385102 4.183419 3.383613 2.139960 12 H 1.074098 2.126688 2.673697 3.564644 3.312109 13 H 3.381848 2.138930 1.072735 2.658270 3.382567 14 H 2.673697 2.126688 1.074098 2.590511 3.312109 15 H 3.584443 3.313906 2.615658 1.076255 2.126102 16 H 4.183419 3.385102 2.685283 1.075605 2.139960 6 7 8 9 10 6 C 0.000000 7 H 2.658270 0.000000 8 H 3.207402 2.455879 0.000000 9 H 2.111193 3.575692 2.581507 0.000000 10 H 1.076255 3.121126 3.966902 3.062317 0.000000 11 H 1.075605 2.619575 3.579561 2.458169 1.813638 12 H 2.590511 1.818829 3.063245 3.965605 2.460015 13 H 4.165836 4.268817 2.455879 3.575692 4.514709 14 H 3.564644 3.732126 3.063245 3.965605 3.500509 15 H 2.676913 4.514709 3.966902 3.062317 2.492768 16 H 3.383613 5.009219 3.579561 2.458169 3.732924 11 12 13 14 15 11 H 0.000000 12 H 3.121594 0.000000 13 H 5.009219 3.732126 0.000000 14 H 4.513228 2.487954 1.818829 0.000000 15 H 3.732924 3.500509 3.121126 2.460015 0.000000 16 H 4.270528 4.513228 2.619575 3.121594 1.813638 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196200 1.149084 1.204799 2 6 0 0.455938 1.304698 0.000000 3 6 0 -0.196200 1.149084 -1.204799 4 6 0 -0.196200 -1.135538 -1.204993 5 6 0 0.453640 -1.319054 0.000000 6 6 0 -0.196200 -1.135538 1.204993 7 1 0 0.316977 1.301516 2.134409 8 1 0 1.531599 1.283166 0.000000 9 1 0 1.529669 -1.298340 0.000000 10 1 0 -1.266857 -1.237049 1.246384 11 1 0 0.311944 -1.318054 2.135264 12 1 0 -1.267037 1.222965 1.243977 13 1 0 0.316977 1.301516 -2.134409 14 1 0 -1.267037 1.222965 -1.243977 15 1 0 -1.266857 -1.237049 -1.246384 16 1 0 0.311944 -1.318054 -2.135264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4840796 3.6433605 2.3547196 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3172358426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.593212202 A.U. after 12 cycles Convg = 0.5459D-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 0.004062081 -0.006947144 -0.011819804 2 6 -0.004156209 0.005443530 0.022264984 3 6 0.004764707 0.000368090 -0.013477134 4 6 -0.006031735 0.002658716 -0.002042726 5 6 0.017274684 -0.001229724 0.001895769 6 6 -0.006492200 -0.002135319 -0.000956595 7 1 0.000102055 -0.000706704 -0.000836656 8 1 -0.002703828 0.001085603 0.003645418 9 1 0.004239946 -0.001101507 -0.003064378 10 1 -0.002380433 -0.000103075 0.000850996 11 1 -0.002736237 -0.001149334 0.002114445 12 1 -0.000732710 0.000091505 0.000282017 13 1 0.000193952 0.000250059 -0.001053419 14 1 -0.000724964 0.000172151 0.000263746 15 1 -0.002285427 0.000886059 0.000626899 16 1 -0.002393683 0.002417093 0.001306440 ------------------------------------------------------------------- Cartesian Forces: Max 0.022264984 RMS 0.005484322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008289169 RMS 0.003074735 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 --- 0.00556 0.01350 0.01527 0.01776 0.02108 Eigenvalues --- 0.03546 0.03972 0.04902 0.05362 0.05753 Eigenvalues --- 0.06059 0.06103 0.06552 0.06635 0.07004 Eigenvalues --- 0.07801 0.07854 0.07914 0.07951 0.08770 Eigenvalues --- 0.08933 0.09135 0.14314 0.15106 0.15316 Eigenvalues --- 0.16248 0.18330 0.30698 0.36027 0.36030 Eigenvalues --- 0.36030 0.36030 0.36054 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.36595 0.38232 0.38237 Eigenvalues --- 0.40173 0.471631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D29 D11 D26 D15 1 0.21787 0.21787 0.21581 0.21581 0.21542 D30 D12 D27 D13 D28 1 0.21542 0.21336 0.21336 0.20888 0.20888 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8927 Tangent TS vect // Eig F Eigenval 1 R1 0.07992 -0.00123 0.00000 0.03972 2 R2 -0.58271 0.44936 -0.01515 0.01350 3 R3 0.00406 0.00000 -0.00276 0.01527 4 R4 0.00338 0.00000 -0.00314 0.01776 5 R5 -0.07992 0.00123 0.00771 0.02108 6 R6 0.00000 0.00000 0.00158 0.03546 7 R7 0.58271 -0.44936 0.00000 0.00556 8 R8 -0.00406 0.00000 0.00000 0.04902 9 R9 -0.00338 0.00000 0.00000 0.05362 10 R10 -0.07798 0.00012 0.00000 0.05753 11 R11 -0.00338 0.00000 -0.00502 0.06059 12 R12 -0.00406 0.00000 0.00684 0.06103 13 R13 0.07798 -0.00012 -0.00230 0.06552 14 R14 0.00000 0.00000 0.00000 0.06635 15 R15 0.00338 0.00000 0.00000 0.07004 16 R16 0.00406 0.00000 -0.00052 0.07801 17 A1 0.10880 -0.09191 0.00000 0.07854 18 A2 -0.02741 -0.01382 -0.00016 0.07914 19 A3 -0.01422 0.03913 0.00000 0.07951 20 A4 0.03270 -0.10848 0.00014 0.08770 21 A5 0.01152 0.03607 0.00000 0.08933 22 A6 -0.01585 0.03720 0.00095 0.09135 23 A7 0.00000 0.00000 0.00012 0.14314 24 A8 -0.00885 -0.01107 0.00000 0.15106 25 A9 0.00885 0.01107 0.00000 0.15316 26 A10 -0.10880 0.09191 -0.00837 0.16248 27 A11 0.02741 0.01382 0.00000 0.18330 28 A12 0.01422 -0.03913 0.00663 0.30698 29 A13 -0.03270 0.10848 -0.00190 0.36027 30 A14 -0.01152 -0.03607 0.00000 0.36030 31 A15 0.01585 -0.03720 0.00000 0.36030 32 A16 -0.10887 0.08165 -0.00087 0.36030 33 A17 -0.01067 -0.04360 -0.00177 0.36054 34 A18 -0.03471 0.09368 0.00000 0.36058 35 A19 0.01813 -0.05021 0.00000 0.36058 36 A20 0.03349 0.02613 -0.00143 0.36063 37 A21 0.01891 -0.03772 -0.00001 0.36369 38 A22 0.00000 0.00000 -0.00010 0.36595 39 A23 0.00883 0.01131 0.00000 0.38232 40 A24 -0.00883 -0.01131 -0.00030 0.38237 41 A25 0.10887 -0.08165 0.00000 0.40173 42 A26 0.01067 0.04360 -0.01792 0.47163 43 A27 0.03471 -0.09368 0.000001000.00000 44 A28 -0.01813 0.05021 0.000001000.00000 45 A29 -0.03349 -0.02613 0.000001000.00000 46 A30 -0.01891 0.03772 0.000001000.00000 47 D1 0.05986 -0.05362 0.000001000.00000 48 D2 0.05846 -0.05538 0.000001000.00000 49 D3 0.16201 -0.24627 0.000001000.00000 50 D4 0.16060 -0.24803 0.000001000.00000 51 D5 -0.01533 -0.04899 0.000001000.00000 52 D6 -0.01673 -0.05074 0.000001000.00000 53 D7 0.00053 0.00628 0.000001000.00000 54 D8 -0.00370 -0.03904 0.000001000.00000 55 D9 0.00663 -0.07050 0.000001000.00000 56 D10 -0.00499 0.06759 0.000001000.00000 57 D11 -0.00922 0.02227 0.000001000.00000 58 D12 0.00111 -0.00919 0.000001000.00000 59 D13 0.00405 0.03879 0.000001000.00000 60 D14 -0.00018 -0.00653 0.000001000.00000 61 D15 0.01015 -0.03799 0.000001000.00000 62 D16 0.05986 -0.05362 0.000001000.00000 63 D17 0.16201 -0.24627 0.000001000.00000 64 D18 -0.01533 -0.04899 0.000001000.00000 65 D19 0.05846 -0.05538 0.000001000.00000 66 D20 0.16060 -0.24803 0.000001000.00000 67 D21 -0.01673 -0.05074 0.000001000.00000 68 D22 0.00053 0.00628 0.000001000.00000 69 D23 -0.00370 -0.03904 0.000001000.00000 70 D24 0.00663 -0.07050 0.000001000.00000 71 D25 -0.00499 0.06759 0.000001000.00000 72 D26 -0.00922 0.02227 0.000001000.00000 73 D27 0.00111 -0.00919 0.000001000.00000 74 D28 0.00405 0.03879 0.000001000.00000 75 D29 -0.00018 -0.00653 0.000001000.00000 76 D30 0.01015 -0.03799 0.000001000.00000 77 D31 -0.05864 0.04087 0.000001000.00000 78 D32 -0.05702 0.04295 0.000001000.00000 79 D33 0.01431 0.05544 0.000001000.00000 80 D34 0.01594 0.05752 0.000001000.00000 81 D35 -0.16136 0.21526 0.000001000.00000 82 D36 -0.15974 0.21734 0.000001000.00000 83 D37 -0.05864 0.04087 0.000001000.00000 84 D38 0.01431 0.05544 0.000001000.00000 85 D39 -0.16136 0.21526 0.000001000.00000 86 D40 -0.05702 0.04295 0.000001000.00000 87 D41 0.01594 0.05752 0.000001000.00000 88 D42 -0.15974 0.21734 0.000001000.00000 RFO step: Lambda0=3.972322800D-02 Lambda=-1.32237314D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.05959046 RMS(Int)= 0.00205926 Iteration 2 RMS(Cart)= 0.00300286 RMS(Int)= 0.00043781 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00043778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043778 ClnCor: largest displacement from symmetrization is 5.09D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60552 -0.00591 0.00000 -0.00075 -0.00061 2.60491 R2 4.31731 -0.00056 0.00000 -0.17742 -0.17742 4.13989 R3 2.02718 -0.00026 0.00000 -0.00008 -0.00008 2.02710 R4 2.02975 -0.00026 0.00000 -0.00038 -0.00038 2.02937 R5 2.60552 -0.00591 0.00000 -0.00075 -0.00061 2.60491 R6 2.03311 -0.00084 0.00000 0.00153 0.00153 2.03464 R7 4.31731 -0.00056 0.00000 -0.17741 -0.17742 4.13989 R8 2.02718 -0.00026 0.00000 -0.00008 -0.00008 2.02710 R9 2.02975 -0.00026 0.00000 -0.00038 -0.00038 2.02937 R10 2.61027 -0.00624 0.00000 -0.00260 -0.00274 2.60753 R11 2.03383 -0.00132 0.00000 -0.00257 -0.00258 2.03125 R12 2.03260 -0.00185 0.00000 -0.00334 -0.00334 2.02926 R13 2.61027 -0.00624 0.00000 -0.00260 -0.00274 2.60753 R14 2.03378 -0.00085 0.00000 0.00147 0.00147 2.03524 R15 2.03383 -0.00132 0.00000 -0.00257 -0.00258 2.03125 R16 2.03260 -0.00185 0.00000 -0.00334 -0.00334 2.02926 A1 1.68398 0.00416 0.00000 0.06360 0.06348 1.74746 A2 2.11172 -0.00087 0.00000 -0.00518 -0.00646 2.10526 A3 2.08939 -0.00020 0.00000 -0.00622 -0.00578 2.08361 A4 1.71330 0.00184 0.00000 0.01502 0.01474 1.72804 A5 1.63963 -0.00492 0.00000 -0.04271 -0.04244 1.59719 A6 2.02144 0.00058 0.00000 -0.00301 -0.00307 2.01837 A7 2.12598 0.00183 0.00000 -0.01465 -0.01560 2.11038 A8 2.06080 -0.00141 0.00000 -0.00023 -0.00061 2.06019 A9 2.06080 -0.00141 0.00000 -0.00023 -0.00061 2.06019 A10 1.68398 0.00416 0.00000 0.06359 0.06348 1.74746 A11 2.11172 -0.00087 0.00000 -0.00518 -0.00646 2.10526 A12 2.08939 -0.00020 0.00000 -0.00622 -0.00578 2.08361 A13 1.71330 0.00184 0.00000 0.01502 0.01474 1.72804 A14 1.63963 -0.00492 0.00000 -0.04271 -0.04244 1.59719 A15 2.02144 0.00058 0.00000 -0.00301 -0.00307 2.01837 A16 1.70397 0.00377 0.00000 0.05496 0.05449 1.75847 A17 1.66526 -0.00616 0.00000 -0.05956 -0.05942 1.60584 A18 1.74138 0.00067 0.00000 0.00037 0.00031 1.74169 A19 2.08177 0.00008 0.00000 -0.00268 -0.00156 2.08021 A20 2.10562 -0.00062 0.00000 -0.00197 -0.00257 2.10306 A21 2.00502 0.00119 0.00000 0.00488 0.00444 2.00946 A22 2.12004 0.00189 0.00000 -0.01198 -0.01198 2.10806 A23 2.05761 -0.00137 0.00000 0.00023 -0.00016 2.05745 A24 2.05761 -0.00137 0.00000 0.00023 -0.00016 2.05745 A25 1.70397 0.00377 0.00000 0.05496 0.05449 1.75847 A26 1.66526 -0.00616 0.00000 -0.05956 -0.05942 1.60584 A27 1.74138 0.00067 0.00000 0.00037 0.00031 1.74169 A28 2.08177 0.00008 0.00000 -0.00268 -0.00156 2.08021 A29 2.10562 -0.00062 0.00000 -0.00197 -0.00257 2.10306 A30 2.00502 0.00119 0.00000 0.00488 0.00444 2.00946 D1 1.36527 -0.00829 0.00000 -0.11463 -0.11452 1.25075 D2 -1.48724 -0.00411 0.00000 -0.05477 -0.05476 -1.54200 D3 -3.10988 -0.00363 0.00000 -0.05698 -0.05698 3.11633 D4 0.32079 0.00055 0.00000 0.00288 0.00278 0.32357 D5 -0.35060 -0.00496 0.00000 -0.10123 -0.10111 -0.45171 D6 3.08007 -0.00078 0.00000 -0.04138 -0.04135 3.03872 D7 -0.00155 -0.00008 0.00000 -0.00164 -0.00119 -0.00274 D8 -2.10556 0.00043 0.00000 0.00332 0.00456 -2.10100 D9 2.14551 0.00055 0.00000 0.01247 0.01327 2.15878 D10 -2.14262 -0.00061 0.00000 -0.01515 -0.01592 -2.15854 D11 2.03656 -0.00010 0.00000 -0.01020 -0.01017 2.02639 D12 0.00445 0.00002 0.00000 -0.00105 -0.00147 0.00298 D13 2.10195 -0.00052 0.00000 -0.00598 -0.00651 2.09544 D14 -0.00206 -0.00001 0.00000 -0.00102 -0.00076 -0.00282 D15 -2.03417 0.00011 0.00000 0.00813 0.00794 -2.02623 D16 -1.36527 0.00829 0.00000 0.11463 0.11452 -1.25075 D17 3.10988 0.00363 0.00000 0.05698 0.05698 -3.11633 D18 0.35060 0.00496 0.00000 0.10123 0.10111 0.45171 D19 1.48724 0.00411 0.00000 0.05477 0.05476 1.54200 D20 -0.32079 -0.00055 0.00000 -0.00287 -0.00278 -0.32357 D21 -3.08007 0.00078 0.00000 0.04138 0.04135 -3.03872 D22 0.00155 0.00008 0.00000 0.00164 0.00119 0.00274 D23 2.10556 -0.00043 0.00000 -0.00332 -0.00456 2.10100 D24 -2.14551 -0.00055 0.00000 -0.01247 -0.01327 -2.15878 D25 2.14262 0.00061 0.00000 0.01515 0.01592 2.15854 D26 -2.03656 0.00010 0.00000 0.01020 0.01017 -2.02639 D27 -0.00445 -0.00002 0.00000 0.00105 0.00147 -0.00298 D28 -2.10195 0.00052 0.00000 0.00598 0.00651 -2.09544 D29 0.00206 0.00001 0.00000 0.00102 0.00076 0.00282 D30 2.03417 -0.00011 0.00000 -0.00813 -0.00794 2.02623 D31 1.32921 -0.00748 0.00000 -0.09939 -0.09956 1.22965 D32 -1.47778 -0.00435 0.00000 -0.06057 -0.06064 -1.53842 D33 -0.42685 -0.00253 0.00000 -0.06169 -0.06175 -0.48860 D34 3.04934 0.00061 0.00000 -0.02287 -0.02283 3.02651 D35 -3.10101 -0.00440 0.00000 -0.06352 -0.06366 3.11852 D36 0.37519 -0.00126 0.00000 -0.02470 -0.02474 0.35045 D37 -1.32921 0.00748 0.00000 0.09939 0.09956 -1.22965 D38 0.42685 0.00253 0.00000 0.06169 0.06175 0.48860 D39 3.10101 0.00440 0.00000 0.06352 0.06366 -3.11852 D40 1.47778 0.00435 0.00000 0.06057 0.06064 1.53842 D41 -3.04934 -0.00061 0.00000 0.02287 0.02283 -3.02651 D42 -0.37519 0.00126 0.00000 0.02470 0.02474 -0.35045 Item Value Threshold Converged? Maximum Force 0.008289 0.000450 NO RMS Force 0.003075 0.000300 NO Maximum Displacement 0.171643 0.001800 NO RMS Displacement 0.059494 0.001200 NO Predicted change in Energy=-7.305195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628204 2.661209 0.118452 2 6 0 -1.358749 1.492388 0.100958 3 6 0 -0.851906 0.332188 0.646113 4 6 0 0.683851 -0.152254 -0.839181 5 6 0 0.530134 0.898299 -1.720476 6 6 0 0.907630 2.177573 -1.367024 7 1 0 -1.017595 3.555676 -0.327619 8 1 0 -2.162176 1.408288 -0.610859 9 1 0 -0.185317 0.786402 -2.517689 10 1 0 1.697116 2.311907 -0.650045 11 1 0 0.766453 2.995326 -2.048548 12 1 0 0.114319 2.807094 0.880445 13 1 0 -1.414843 -0.580187 0.609397 14 1 0 -0.117455 0.394027 1.427147 15 1 0 1.464692 -0.107922 -0.101811 16 1 0 0.369042 -1.142232 -1.111148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378458 0.000000 3 C 2.398501 1.378458 0.000000 4 C 3.248712 2.785843 2.190737 0.000000 5 C 2.798439 2.690436 2.798439 1.379845 0.000000 6 C 2.190737 2.785843 3.248712 2.399331 1.379845 7 H 1.072695 2.134765 3.371421 4.111613 3.375969 8 H 2.110634 1.076684 2.110634 3.253812 2.956328 9 H 3.265010 2.955109 3.265010 2.110431 1.077005 10 H 2.473806 3.251758 3.478049 2.671062 2.122724 11 H 2.598575 3.375749 4.119780 3.372930 2.135650 12 H 1.073898 2.122731 2.667145 3.469759 3.252875 13 H 3.371421 2.134765 1.072695 2.585734 3.375969 14 H 2.667145 2.122731 1.073898 2.465108 3.252875 15 H 3.478049 3.251758 2.473806 1.074892 2.122724 16 H 4.119780 3.375749 2.598575 1.073838 2.135650 6 7 8 9 10 6 C 0.000000 7 H 2.585734 0.000000 8 H 3.253812 2.449809 0.000000 9 H 2.110431 3.627392 2.816153 0.000000 10 H 1.074892 3.003427 3.963862 3.059218 0.000000 11 H 1.073838 2.541341 3.628017 2.450572 1.813562 12 H 2.465108 1.816872 3.059915 3.964883 2.256736 13 H 4.111613 4.259245 2.449809 3.627392 4.431105 14 H 3.469759 3.726322 3.059915 3.964883 3.359414 15 H 2.671062 4.431105 3.963862 3.059218 2.492018 16 H 3.372930 4.960546 3.628017 2.450572 3.729273 11 12 13 14 15 11 H 0.000000 12 H 3.006611 0.000000 13 H 4.960546 3.726322 0.000000 14 H 4.430407 2.485055 1.816872 0.000000 15 H 3.729273 3.359414 3.003427 2.256736 0.000000 16 H 4.260991 4.430407 2.541341 3.006611 1.813562 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190056 1.098810 1.199250 2 6 0 0.445055 1.340840 0.000000 3 6 0 -0.190056 1.098810 -1.199250 4 6 0 -0.190056 -1.091928 -1.199666 5 6 0 0.441121 -1.349593 0.000000 6 6 0 -0.190056 -1.091928 1.199666 7 1 0 0.316704 1.266969 2.129622 8 1 0 1.519952 1.402861 0.000000 9 1 0 1.516241 -1.413290 0.000000 10 1 0 -1.263288 -1.129576 1.246009 11 1 0 0.313331 -1.274369 2.130496 12 1 0 -1.262707 1.127157 1.242527 13 1 0 0.316704 1.266969 -2.129622 14 1 0 -1.262707 1.127157 -1.242527 15 1 0 -1.263288 -1.129576 -1.246009 16 1 0 0.313331 -1.274369 -2.130496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5323702 3.7553276 2.4036917 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0119331307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.599948782 A.U. after 12 cycles Convg = 0.5214D-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 0.002103028 -0.002290949 -0.008225183 2 6 -0.000902844 0.002914920 0.012483303 3 6 0.002143867 -0.001865763 -0.008321513 4 6 -0.004831816 0.000168900 -0.000139574 5 6 0.009437290 -0.000518084 0.001714187 6 6 -0.004784075 0.000665946 -0.000252185 7 1 -0.000495618 0.000193460 0.000349407 8 1 -0.001524117 0.000875537 0.003218352 9 1 0.003691631 -0.000738650 -0.001695233 10 1 0.000356030 -0.000361997 -0.001333875 11 1 -0.000583785 -0.000451532 0.000215995 12 1 -0.001961629 0.000821332 0.001421078 13 1 -0.000507698 0.000067686 0.000377902 14 1 -0.002017954 0.000234921 0.001553935 15 1 0.000360667 -0.000313722 -0.001344812 16 1 -0.000482978 0.000597994 -0.000021784 ------------------------------------------------------------------- Cartesian Forces: Max 0.012483303 RMS 0.003254799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004381856 RMS 0.001616027 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 --- 0.00550 0.01418 0.01560 0.01785 0.02249 Eigenvalues --- 0.03693 0.03885 0.05022 0.05279 0.05935 Eigenvalues --- 0.06119 0.06212 0.06544 0.06659 0.06697 Eigenvalues --- 0.07882 0.08058 0.08072 0.08132 0.08569 Eigenvalues --- 0.09333 0.09451 0.14901 0.15023 0.15152 Eigenvalues --- 0.16394 0.18732 0.30643 0.36026 0.36030 Eigenvalues --- 0.36030 0.36030 0.36054 0.36058 0.36058 Eigenvalues --- 0.36065 0.36369 0.36576 0.38226 0.38323 Eigenvalues --- 0.40044 0.471111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D26 D11 D30 1 0.21713 0.21713 0.21473 0.21473 0.21452 D15 D27 D12 D28 D13 1 0.21452 0.21212 0.21212 0.20961 0.20961 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8471 Tangent TS vect // Eig F Eigenval 1 R1 0.07960 -0.00097 0.00000 0.03885 2 R2 -0.58409 0.40947 -0.00100 0.01418 3 R3 0.00406 0.00000 -0.00698 0.01560 4 R4 0.00338 0.00000 -0.00159 0.01785 5 R5 -0.07960 0.00097 0.00492 0.02249 6 R6 0.00000 0.00000 0.00085 0.03693 7 R7 0.58409 -0.40947 0.00000 0.00550 8 R8 -0.00406 0.00000 0.00000 0.05022 9 R9 -0.00338 0.00000 0.00000 0.05279 10 R10 -0.07753 0.00047 0.00000 0.05935 11 R11 -0.00338 0.00000 -0.00097 0.06119 12 R12 -0.00406 0.00000 -0.00046 0.06212 13 R13 0.07753 -0.00047 0.00000 0.06544 14 R14 0.00000 0.00000 0.00000 0.06659 15 R15 0.00338 0.00000 -0.00110 0.06697 16 R16 0.00406 0.00000 0.00010 0.07882 17 A1 0.10856 -0.08179 0.00000 0.08058 18 A2 -0.03303 -0.03072 0.00010 0.08072 19 A3 -0.01504 0.05082 0.00000 0.08132 20 A4 0.03368 -0.10639 0.00004 0.08569 21 A5 0.01164 0.04729 0.00000 0.09333 22 A6 -0.01647 0.04194 0.00174 0.09451 23 A7 0.00000 0.00000 0.00000 0.14901 24 A8 -0.00804 -0.01320 0.00000 0.15023 25 A9 0.00804 0.01320 -0.00019 0.15152 26 A10 -0.10856 0.08179 -0.00389 0.16394 27 A11 0.03303 0.03072 0.00000 0.18732 28 A12 0.01504 -0.05082 0.00735 0.30643 29 A13 -0.03368 0.10639 -0.00086 0.36026 30 A14 -0.01164 -0.04729 0.00000 0.36030 31 A15 0.01647 -0.04194 0.00000 0.36030 32 A16 -0.10823 0.07786 -0.00059 0.36030 33 A17 -0.01066 -0.05083 -0.00052 0.36054 34 A18 -0.03527 0.10113 0.00000 0.36058 35 A19 0.01638 -0.05652 0.00000 0.36058 36 A20 0.03629 0.03661 -0.00009 0.36065 37 A21 0.01776 -0.04243 0.00002 0.36369 38 A22 0.00000 0.00000 0.00007 0.36576 39 A23 0.00812 0.01334 0.00000 0.38226 40 A24 -0.00812 -0.01334 -0.00393 0.38323 41 A25 0.10823 -0.07786 0.00000 0.40044 42 A26 0.01066 0.05083 -0.00783 0.47111 43 A27 0.03527 -0.10113 0.000001000.00000 44 A28 -0.01638 0.05652 0.000001000.00000 45 A29 -0.03629 -0.03661 0.000001000.00000 46 A30 -0.01776 0.04243 0.000001000.00000 47 D1 0.05874 -0.04595 0.000001000.00000 48 D2 0.05718 -0.04851 0.000001000.00000 49 D3 0.16071 -0.24187 0.000001000.00000 50 D4 0.15915 -0.24442 0.000001000.00000 51 D5 -0.01533 -0.06609 0.000001000.00000 52 D6 -0.01689 -0.06865 0.000001000.00000 53 D7 0.00043 0.00366 0.000001000.00000 54 D8 -0.00164 -0.05493 0.000001000.00000 55 D9 0.00995 -0.09649 0.000001000.00000 56 D10 -0.00874 0.09546 0.000001000.00000 57 D11 -0.01081 0.03686 0.000001000.00000 58 D12 0.00079 -0.00470 0.000001000.00000 59 D13 0.00220 0.05523 0.000001000.00000 60 D14 0.00013 -0.00336 0.000001000.00000 61 D15 0.01172 -0.04492 0.000001000.00000 62 D16 0.05874 -0.04595 0.000001000.00000 63 D17 0.16071 -0.24187 0.000001000.00000 64 D18 -0.01533 -0.06609 0.000001000.00000 65 D19 0.05718 -0.04851 0.000001000.00000 66 D20 0.15915 -0.24442 0.000001000.00000 67 D21 -0.01689 -0.06865 0.000001000.00000 68 D22 0.00043 0.00366 0.000001000.00000 69 D23 -0.00164 -0.05493 0.000001000.00000 70 D24 0.00995 -0.09649 0.000001000.00000 71 D25 -0.00874 0.09546 0.000001000.00000 72 D26 -0.01081 0.03686 0.000001000.00000 73 D27 0.00079 -0.00470 0.000001000.00000 74 D28 0.00220 0.05523 0.000001000.00000 75 D29 0.00013 -0.00336 0.000001000.00000 76 D30 0.01172 -0.04492 0.000001000.00000 77 D31 -0.05762 0.03974 0.000001000.00000 78 D32 -0.05594 0.04251 0.000001000.00000 79 D33 0.01460 0.06899 0.000001000.00000 80 D34 0.01629 0.07175 0.000001000.00000 81 D35 -0.16042 0.23125 0.000001000.00000 82 D36 -0.15874 0.23402 0.000001000.00000 83 D37 -0.05762 0.03974 0.000001000.00000 84 D38 0.01460 0.06899 0.000001000.00000 85 D39 -0.16042 0.23125 0.000001000.00000 86 D40 -0.05594 0.04251 0.000001000.00000 87 D41 0.01629 0.07175 0.000001000.00000 88 D42 -0.15874 0.23402 0.000001000.00000 RFO step: Lambda0=3.884963855D-02 Lambda=-4.07766823D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04145990 RMS(Int)= 0.00147862 Iteration 2 RMS(Cart)= 0.00211210 RMS(Int)= 0.00047695 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00047694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047694 ClnCor: largest displacement from symmetrization is 1.50D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60491 -0.00105 0.00000 0.00828 0.00836 2.61326 R2 4.13989 0.00218 0.00000 -0.13335 -0.13335 4.00654 R3 2.02710 0.00020 0.00000 0.00137 0.00137 2.02847 R4 2.02937 -0.00024 0.00000 -0.00078 -0.00078 2.02859 R5 2.60491 -0.00105 0.00000 0.00828 0.00836 2.61326 R6 2.03464 -0.00106 0.00000 0.00114 0.00114 2.03578 R7 4.13989 0.00218 0.00000 -0.13336 -0.13335 4.00654 R8 2.02710 0.00020 0.00000 0.00137 0.00137 2.02847 R9 2.02937 -0.00024 0.00000 -0.00078 -0.00078 2.02859 R10 2.60753 -0.00137 0.00000 0.00561 0.00554 2.61307 R11 2.03125 -0.00067 0.00000 -0.00230 -0.00230 2.02895 R12 2.02926 -0.00040 0.00000 -0.00065 -0.00065 2.02861 R13 2.60753 -0.00137 0.00000 0.00561 0.00554 2.61307 R14 2.03524 -0.00112 0.00000 0.00093 0.00093 2.03617 R15 2.03125 -0.00067 0.00000 -0.00230 -0.00230 2.02895 R16 2.02926 -0.00040 0.00000 -0.00065 -0.00065 2.02861 A1 1.74746 0.00167 0.00000 0.05248 0.05186 1.79932 A2 2.10526 -0.00053 0.00000 -0.00745 -0.00918 2.09607 A3 2.08361 -0.00039 0.00000 -0.01220 -0.01312 2.07049 A4 1.72804 0.00175 0.00000 0.02615 0.02622 1.75426 A5 1.59719 -0.00124 0.00000 -0.00308 -0.00257 1.59462 A6 2.01837 -0.00002 0.00000 -0.01251 -0.01320 2.00517 A7 2.11038 0.00276 0.00000 -0.00597 -0.00697 2.10341 A8 2.06019 -0.00164 0.00000 -0.00335 -0.00328 2.05691 A9 2.06019 -0.00164 0.00000 -0.00335 -0.00328 2.05691 A10 1.74746 0.00167 0.00000 0.05248 0.05186 1.79932 A11 2.10526 -0.00053 0.00000 -0.00745 -0.00918 2.09607 A12 2.08361 -0.00039 0.00000 -0.01220 -0.01312 2.07049 A13 1.72804 0.00175 0.00000 0.02615 0.02622 1.75426 A14 1.59719 -0.00124 0.00000 -0.00308 -0.00257 1.59462 A15 2.01837 -0.00002 0.00000 -0.01251 -0.01320 2.00517 A16 1.75847 0.00145 0.00000 0.04282 0.04202 1.80048 A17 1.60584 -0.00172 0.00000 -0.01555 -0.01522 1.59061 A18 1.74169 0.00115 0.00000 0.01351 0.01383 1.75552 A19 2.08021 -0.00026 0.00000 -0.00816 -0.00803 2.07218 A20 2.10306 -0.00045 0.00000 -0.00621 -0.00710 2.09595 A21 2.00946 0.00027 0.00000 -0.00499 -0.00518 2.00427 A22 2.10806 0.00283 0.00000 -0.00430 -0.00424 2.10381 A23 2.05745 -0.00159 0.00000 -0.00052 -0.00065 2.05680 A24 2.05745 -0.00159 0.00000 -0.00052 -0.00065 2.05680 A25 1.75847 0.00145 0.00000 0.04282 0.04202 1.80048 A26 1.60584 -0.00172 0.00000 -0.01555 -0.01522 1.59061 A27 1.74169 0.00115 0.00000 0.01351 0.01383 1.75552 A28 2.08021 -0.00026 0.00000 -0.00816 -0.00803 2.07218 A29 2.10306 -0.00045 0.00000 -0.00621 -0.00710 2.09595 A30 2.00946 0.00027 0.00000 -0.00499 -0.00518 2.00427 D1 1.25075 -0.00438 0.00000 -0.09901 -0.09915 1.15160 D2 -1.54200 -0.00236 0.00000 -0.05768 -0.05776 -1.59977 D3 3.11633 -0.00132 0.00000 -0.03457 -0.03497 3.08135 D4 0.32357 0.00070 0.00000 0.00676 0.00642 0.32999 D5 -0.45171 -0.00381 0.00000 -0.12333 -0.12295 -0.57466 D6 3.03872 -0.00179 0.00000 -0.08200 -0.08156 2.95716 D7 -0.00274 0.00003 0.00000 0.00156 0.00195 -0.00079 D8 -2.10100 0.00049 0.00000 0.00722 0.00774 -2.09325 D9 2.15878 0.00043 0.00000 0.01391 0.01467 2.17344 D10 -2.15854 -0.00049 0.00000 -0.01506 -0.01564 -2.17418 D11 2.02639 -0.00003 0.00000 -0.00941 -0.00985 2.01654 D12 0.00298 -0.00008 0.00000 -0.00272 -0.00293 0.00005 D13 2.09544 -0.00042 0.00000 -0.00456 -0.00457 2.09087 D14 -0.00282 0.00004 0.00000 0.00109 0.00122 -0.00160 D15 -2.02623 -0.00002 0.00000 0.00779 0.00814 -2.01809 D16 -1.25075 0.00438 0.00000 0.09901 0.09915 -1.15160 D17 -3.11633 0.00132 0.00000 0.03457 0.03497 -3.08135 D18 0.45171 0.00381 0.00000 0.12333 0.12295 0.57466 D19 1.54200 0.00236 0.00000 0.05768 0.05776 1.59977 D20 -0.32357 -0.00070 0.00000 -0.00676 -0.00642 -0.32999 D21 -3.03872 0.00179 0.00000 0.08200 0.08156 -2.95716 D22 0.00274 -0.00003 0.00000 -0.00156 -0.00195 0.00079 D23 2.10100 -0.00049 0.00000 -0.00722 -0.00774 2.09325 D24 -2.15878 -0.00043 0.00000 -0.01391 -0.01467 -2.17344 D25 2.15854 0.00049 0.00000 0.01506 0.01564 2.17418 D26 -2.02639 0.00003 0.00000 0.00941 0.00985 -2.01654 D27 -0.00298 0.00008 0.00000 0.00272 0.00293 -0.00005 D28 -2.09544 0.00042 0.00000 0.00456 0.00457 -2.09087 D29 0.00282 -0.00004 0.00000 -0.00109 -0.00122 0.00160 D30 2.02623 0.00002 0.00000 -0.00779 -0.00814 2.01809 D31 1.22965 -0.00387 0.00000 -0.08042 -0.08073 1.14893 D32 -1.53842 -0.00245 0.00000 -0.06442 -0.06450 -1.60292 D33 -0.48860 -0.00263 0.00000 -0.08525 -0.08521 -0.57381 D34 3.02651 -0.00121 0.00000 -0.06925 -0.06898 2.95753 D35 3.11852 -0.00164 0.00000 -0.03708 -0.03750 3.08102 D36 0.35045 -0.00023 0.00000 -0.02107 -0.02128 0.32917 D37 -1.22965 0.00387 0.00000 0.08042 0.08073 -1.14893 D38 0.48860 0.00263 0.00000 0.08525 0.08521 0.57381 D39 -3.11852 0.00164 0.00000 0.03708 0.03750 -3.08102 D40 1.53842 0.00245 0.00000 0.06442 0.06450 1.60292 D41 -3.02651 0.00121 0.00000 0.06925 0.06898 -2.95753 D42 -0.35045 0.00023 0.00000 0.02107 0.02128 -0.32917 Item Value Threshold Converged? Maximum Force 0.004382 0.000450 NO RMS Force 0.001616 0.000300 NO Maximum Displacement 0.174690 0.001800 NO RMS Displacement 0.041315 0.001200 NO Predicted change in Energy=-2.377214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605046 2.653090 0.085788 2 6 0 -1.368041 1.500756 0.133955 3 6 0 -0.829020 0.321230 0.614092 4 6 0 0.658052 -0.147170 -0.822688 5 6 0 0.560397 0.893762 -1.727674 6 6 0 0.882035 2.184789 -1.351014 7 1 0 -1.012126 3.550828 -0.339165 8 1 0 -2.221584 1.434583 -0.519984 9 1 0 -0.092875 0.764594 -2.574757 10 1 0 1.659703 2.332109 -0.625544 11 1 0 0.750689 2.995604 -2.042181 12 1 0 0.139463 2.809062 0.843250 13 1 0 -1.409064 -0.581817 0.597122 14 1 0 -0.094631 0.371838 1.395425 15 1 0 1.425276 -0.108573 -0.072586 16 1 0 0.353763 -1.136903 -1.105925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382880 0.000000 3 C 2.401425 1.382880 0.000000 4 C 3.203468 2.781345 2.120169 0.000000 5 C 2.782470 2.748269 2.782470 1.382779 0.000000 6 C 2.120169 2.781345 3.203468 2.401527 1.382779 7 H 1.073421 2.133850 3.372318 4.086377 3.385379 8 H 2.113035 1.077290 2.113035 3.299375 3.080653 9 H 3.302611 3.083035 3.302611 2.113044 1.077497 10 H 2.395435 3.230359 3.431337 2.681231 2.119436 11 H 2.546289 3.385138 4.086997 3.372355 2.133745 12 H 1.073485 2.118332 2.679512 3.432724 3.233453 13 H 3.372318 2.133850 1.073421 2.545142 3.385379 14 H 2.679512 2.118332 1.073485 2.399151 3.233453 15 H 3.431337 3.230359 2.395435 1.073674 2.119436 16 H 4.086997 3.385138 2.546289 1.073492 2.133745 6 7 8 9 10 6 C 0.000000 7 H 2.545142 0.000000 8 H 3.299375 2.444173 0.000000 9 H 2.113044 3.688631 3.033543 0.000000 10 H 1.073674 2.950586 3.985108 3.054189 0.000000 11 H 1.073492 2.513176 3.686228 2.443899 1.809252 12 H 2.399151 1.809552 3.053219 3.989562 2.167018 13 H 4.086377 4.255931 2.444173 3.688631 4.404907 14 H 3.432724 3.735850 3.053219 3.989562 3.317328 15 H 2.681231 4.404907 3.985108 3.054189 2.513493 16 H 3.372355 4.942509 3.686228 2.443899 3.737685 11 12 13 14 15 11 H 0.000000 12 H 2.955353 0.000000 13 H 4.942509 3.735850 0.000000 14 H 4.406342 2.509932 1.809552 0.000000 15 H 3.737685 3.317328 2.950586 2.167018 0.000000 16 H 4.255788 4.406342 2.513176 2.955353 1.809252 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182629 1.060273 1.200713 2 6 0 0.427716 1.373523 0.000000 3 6 0 -0.182629 1.060273 -1.200713 4 6 0 -0.182629 -1.059896 -1.200764 5 6 0 0.426562 -1.374746 0.000000 6 6 0 -0.182629 -1.059896 1.200764 7 1 0 0.321430 1.256128 2.127965 8 1 0 1.495752 1.514416 0.000000 9 1 0 1.494341 -1.519126 0.000000 10 1 0 -1.254631 -1.081170 1.256747 11 1 0 0.321301 -1.257047 2.127894 12 1 0 -1.254437 1.085848 1.254966 13 1 0 0.321430 1.256128 -2.127965 14 1 0 -1.254437 1.085848 -1.254966 15 1 0 -1.254631 -1.081170 -1.256747 16 1 0 0.321301 -1.257047 -2.127894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5506432 3.8218503 2.4202597 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7432253206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602284674 A.U. after 12 cycles Convg = 0.5857D-08 -V/T = 2.0016 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 -0.002260504 -0.000847960 -0.001580850 2 6 0.001752802 0.000660005 0.003656274 3 6 -0.002132458 0.000485164 -0.001882881 4 6 -0.001567245 0.000155379 -0.001864943 5 6 0.003677170 0.000030544 0.001693753 6 6 -0.001644654 -0.000650548 -0.001682353 7 1 -0.000614815 0.000145969 0.000229430 8 1 -0.000024380 0.000404488 0.001775022 9 1 0.001923342 -0.000158769 0.000114615 10 1 0.001498131 -0.000195337 -0.001198494 11 1 0.000193432 -0.000162525 -0.000578472 12 1 -0.000881331 0.000770894 0.001297701 13 1 -0.000621143 0.000080085 0.000244357 14 1 -0.000952377 0.000031211 0.001465283 15 1 0.001458266 -0.000610379 -0.001104463 16 1 0.000195766 -0.000138221 -0.000583979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677170 RMS 0.001323991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003965468 RMS 0.001000511 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 --- 0.00545 0.01330 0.01597 0.01792 0.02332 Eigenvalues --- 0.03799 0.03825 0.05088 0.05190 0.05858 Eigenvalues --- 0.06195 0.06263 0.06447 0.06549 0.06886 Eigenvalues --- 0.07790 0.08174 0.08198 0.08264 0.08604 Eigenvalues --- 0.09734 0.09740 0.14798 0.14827 0.15829 Eigenvalues --- 0.16540 0.19093 0.30302 0.36027 0.36030 Eigenvalues --- 0.36030 0.36033 0.36054 0.36058 0.36058 Eigenvalues --- 0.36066 0.36369 0.36578 0.38256 0.38274 Eigenvalues --- 0.39915 0.470081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D29 D11 D26 D15 1 0.21647 0.21647 0.21380 0.21380 0.21368 D30 D12 D27 D13 D28 1 0.21368 0.21102 0.21102 0.21004 0.21004 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07926 0.00295 0.00000 0.00545 2 R2 -0.58577 0.00045 0.00001 0.01330 3 R3 0.00407 0.00000 -0.00165 0.01597 4 R4 0.00338 0.00000 -0.00029 0.01792 5 R5 -0.07926 -0.00295 -0.00083 0.02332 6 R6 0.00000 0.00000 0.00000 0.03799 7 R7 0.58577 -0.00045 0.00010 0.03825 8 R8 -0.00407 0.00000 0.00000 0.05088 9 R9 -0.00338 0.00000 0.00000 0.05190 10 R10 -0.07687 0.00289 -0.00126 0.05858 11 R11 -0.00338 0.00000 0.00000 0.06195 12 R12 -0.00407 0.00000 -0.00045 0.06263 13 R13 0.07687 -0.00289 0.00000 0.06447 14 R14 0.00000 0.00000 0.00000 0.06549 15 R15 0.00338 0.00000 0.00277 0.06886 16 R16 0.00407 0.00000 -0.00028 0.07790 17 A1 0.10854 0.00807 0.00000 0.08174 18 A2 -0.04013 -0.00986 -0.00140 0.08198 19 A3 -0.01906 0.00843 0.00000 0.08264 20 A4 0.03513 0.00878 -0.00010 0.08604 21 A5 0.01174 -0.01169 0.00178 0.09734 22 A6 -0.01933 -0.00111 0.00000 0.09740 23 A7 0.00000 0.00000 0.00000 0.14798 24 A8 -0.00698 0.00407 0.00000 0.14827 25 A9 0.00698 -0.00407 0.00007 0.15829 26 A10 -0.10854 -0.00807 -0.00090 0.16540 27 A11 0.04013 0.00986 0.00000 0.19093 28 A12 0.01906 -0.00843 0.00525 0.30302 29 A13 -0.03513 -0.00878 0.00000 0.36027 30 A14 -0.01174 0.01169 0.00000 0.36030 31 A15 0.01933 0.00111 0.00000 0.36030 32 A16 -0.10770 0.00818 0.00072 0.36033 33 A17 -0.01080 -0.01224 -0.00001 0.36054 34 A18 -0.03647 0.00924 0.00000 0.36058 35 A19 0.01840 0.00826 0.00000 0.36058 36 A20 0.04057 -0.00968 0.00043 0.36066 37 A21 0.01912 -0.00114 0.00008 0.36369 38 A22 0.00000 0.00000 -0.00023 0.36578 39 A23 0.00738 0.00422 -0.00315 0.38256 40 A24 -0.00738 -0.00422 0.00000 0.38274 41 A25 0.10770 -0.00818 0.00000 0.39915 42 A26 0.01080 0.01224 -0.00554 0.47008 43 A27 0.03647 -0.00924 0.000001000.00000 44 A28 -0.01840 -0.00826 0.000001000.00000 45 A29 -0.04057 0.00968 0.000001000.00000 46 A30 -0.01912 0.00114 0.000001000.00000 47 D1 0.05673 -0.09847 0.000001000.00000 48 D2 0.05521 -0.09759 0.000001000.00000 49 D3 0.15848 -0.08642 0.000001000.00000 50 D4 0.15696 -0.08553 0.000001000.00000 51 D5 -0.01499 -0.09210 0.000001000.00000 52 D6 -0.01651 -0.09122 0.000001000.00000 53 D7 0.00028 0.20328 0.000001000.00000 54 D8 -0.00058 0.20970 0.000001000.00000 55 D9 0.01259 0.20691 0.000001000.00000 56 D10 -0.01193 0.20738 0.000001000.00000 57 D11 -0.01279 0.21380 0.000001000.00000 58 D12 0.00038 0.21102 0.000001000.00000 59 D13 0.00124 0.21004 0.000001000.00000 60 D14 0.00039 0.21647 0.000001000.00000 61 D15 0.01355 0.21368 0.000001000.00000 62 D16 0.05673 -0.09847 0.000001000.00000 63 D17 0.15848 -0.08642 0.000001000.00000 64 D18 -0.01499 -0.09210 0.000001000.00000 65 D19 0.05521 -0.09759 0.000001000.00000 66 D20 0.15696 -0.08553 0.000001000.00000 67 D21 -0.01651 -0.09122 0.000001000.00000 68 D22 0.00028 0.20328 0.000001000.00000 69 D23 -0.00058 0.20970 0.000001000.00000 70 D24 0.01259 0.20691 0.000001000.00000 71 D25 -0.01193 0.20738 0.000001000.00000 72 D26 -0.01279 0.21380 0.000001000.00000 73 D27 0.00038 0.21102 0.000001000.00000 74 D28 0.00124 0.21004 0.000001000.00000 75 D29 0.00039 0.21647 0.000001000.00000 76 D30 0.01355 0.21368 0.000001000.00000 77 D31 -0.05604 -0.09841 0.000001000.00000 78 D32 -0.05443 -0.09749 0.000001000.00000 79 D33 0.01444 -0.09139 0.000001000.00000 80 D34 0.01604 -0.09048 0.000001000.00000 81 D35 -0.15873 -0.08564 0.000001000.00000 82 D36 -0.15713 -0.08472 0.000001000.00000 83 D37 -0.05604 -0.09841 0.000001000.00000 84 D38 0.01444 -0.09139 0.000001000.00000 85 D39 -0.15873 -0.08564 0.000001000.00000 86 D40 -0.05443 -0.09749 0.000001000.00000 87 D41 0.01604 -0.09048 0.000001000.00000 88 D42 -0.15713 -0.08472 0.000001000.00000 RFO step: Lambda0=5.453331171D-03 Lambda=-5.85617697D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01171451 RMS(Int)= 0.00011443 Iteration 2 RMS(Cart)= 0.00010398 RMS(Int)= 0.00006745 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006745 ClnCor: largest displacement from symmetrization is 7.78D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61326 -0.00106 0.00000 0.00039 0.00038 2.61365 R2 4.00654 0.00397 0.00000 -0.00287 -0.00287 4.00367 R3 2.02847 0.00026 0.00000 0.00094 0.00094 2.02941 R4 2.02859 0.00042 0.00000 0.00149 0.00149 2.03009 R5 2.61326 -0.00106 0.00000 0.00039 0.00038 2.61365 R6 2.03578 -0.00108 0.00000 -0.00038 -0.00038 2.03540 R7 4.00654 0.00397 0.00000 -0.00287 -0.00287 4.00367 R8 2.02847 0.00026 0.00000 0.00094 0.00094 2.02941 R9 2.02859 0.00042 0.00000 0.00149 0.00149 2.03009 R10 2.61307 -0.00102 0.00000 0.00037 0.00037 2.61345 R11 2.02895 0.00025 0.00000 0.00093 0.00093 2.02988 R12 2.02861 0.00023 0.00000 0.00079 0.00079 2.02940 R13 2.61307 -0.00102 0.00000 0.00037 0.00037 2.61345 R14 2.03617 -0.00124 0.00000 -0.00081 -0.00081 2.03536 R15 2.02895 0.00025 0.00000 0.00093 0.00093 2.02988 R16 2.02861 0.00023 0.00000 0.00079 0.00079 2.02940 A1 1.79932 -0.00007 0.00000 0.00696 0.00692 1.80624 A2 2.09607 -0.00040 0.00000 -0.00674 -0.00685 2.08923 A3 2.07049 -0.00012 0.00000 -0.00240 -0.00259 2.06790 A4 1.75426 0.00096 0.00000 0.00786 0.00792 1.76218 A5 1.59462 0.00040 0.00000 0.01620 0.01620 1.61083 A6 2.00517 -0.00011 0.00000 -0.00599 -0.00619 1.99898 A7 2.10341 0.00257 0.00000 0.00367 0.00362 2.10703 A8 2.05691 -0.00131 0.00000 -0.00208 -0.00206 2.05484 A9 2.05691 -0.00131 0.00000 -0.00208 -0.00206 2.05484 A10 1.79932 -0.00007 0.00000 0.00696 0.00692 1.80624 A11 2.09607 -0.00040 0.00000 -0.00674 -0.00685 2.08923 A12 2.07049 -0.00012 0.00000 -0.00240 -0.00259 2.06790 A13 1.75426 0.00096 0.00000 0.00786 0.00792 1.76218 A14 1.59462 0.00040 0.00000 0.01620 0.01620 1.61083 A15 2.00517 -0.00011 0.00000 -0.00599 -0.00619 1.99898 A16 1.80048 -0.00017 0.00000 0.00502 0.00499 1.80547 A17 1.59061 0.00064 0.00000 0.01778 0.01778 1.60840 A18 1.75552 0.00092 0.00000 0.00656 0.00662 1.76214 A19 2.07218 -0.00023 0.00000 -0.00327 -0.00344 2.06874 A20 2.09595 -0.00037 0.00000 -0.00645 -0.00654 2.08942 A21 2.00427 -0.00006 0.00000 -0.00444 -0.00463 1.99964 A22 2.10381 0.00263 0.00000 0.00319 0.00317 2.10698 A23 2.05680 -0.00134 0.00000 -0.00100 -0.00099 2.05580 A24 2.05680 -0.00134 0.00000 -0.00100 -0.00099 2.05580 A25 1.80048 -0.00017 0.00000 0.00502 0.00499 1.80547 A26 1.59061 0.00064 0.00000 0.01778 0.01778 1.60840 A27 1.75552 0.00092 0.00000 0.00656 0.00662 1.76214 A28 2.07218 -0.00023 0.00000 -0.00327 -0.00344 2.06874 A29 2.09595 -0.00037 0.00000 -0.00645 -0.00654 2.08942 A30 2.00427 -0.00006 0.00000 -0.00444 -0.00463 1.99964 D1 1.15160 -0.00115 0.00000 -0.01614 -0.01616 1.13544 D2 -1.59977 -0.00071 0.00000 -0.01423 -0.01423 -1.61400 D3 3.08135 -0.00019 0.00000 -0.00457 -0.00464 3.07672 D4 0.32999 0.00025 0.00000 -0.00265 -0.00271 0.32728 D5 -0.57466 -0.00155 0.00000 -0.03865 -0.03860 -0.61326 D6 2.95716 -0.00110 0.00000 -0.03673 -0.03667 2.92048 D7 -0.00079 0.00000 0.00000 0.00122 0.00123 0.00045 D8 -2.09325 0.00008 0.00000 -0.00116 -0.00118 -2.09443 D9 2.17344 -0.00010 0.00000 -0.00120 -0.00124 2.17221 D10 -2.17418 0.00006 0.00000 0.00271 0.00275 -2.17143 D11 2.01654 0.00015 0.00000 0.00032 0.00034 2.01687 D12 0.00005 -0.00003 0.00000 0.00029 0.00028 0.00033 D13 2.09087 -0.00002 0.00000 0.00441 0.00444 2.09531 D14 -0.00160 0.00006 0.00000 0.00203 0.00203 0.00043 D15 -2.01809 -0.00012 0.00000 0.00199 0.00198 -2.01611 D16 -1.15160 0.00115 0.00000 0.01614 0.01616 -1.13544 D17 -3.08135 0.00019 0.00000 0.00457 0.00464 -3.07672 D18 0.57466 0.00155 0.00000 0.03864 0.03860 0.61326 D19 1.59977 0.00071 0.00000 0.01423 0.01423 1.61400 D20 -0.32999 -0.00025 0.00000 0.00265 0.00271 -0.32728 D21 -2.95716 0.00110 0.00000 0.03673 0.03667 -2.92048 D22 0.00079 0.00000 0.00000 -0.00122 -0.00123 -0.00045 D23 2.09325 -0.00008 0.00000 0.00116 0.00118 2.09443 D24 -2.17344 0.00010 0.00000 0.00120 0.00124 -2.17221 D25 2.17418 -0.00006 0.00000 -0.00271 -0.00275 2.17143 D26 -2.01654 -0.00015 0.00000 -0.00032 -0.00034 -2.01687 D27 -0.00005 0.00003 0.00000 -0.00029 -0.00028 -0.00033 D28 -2.09087 0.00002 0.00000 -0.00441 -0.00444 -2.09531 D29 0.00160 -0.00006 0.00000 -0.00203 -0.00203 -0.00043 D30 2.01809 0.00012 0.00000 -0.00199 -0.00198 2.01611 D31 1.14893 -0.00107 0.00000 -0.01164 -0.01166 1.13727 D32 -1.60292 -0.00062 0.00000 -0.01478 -0.01479 -1.61771 D33 -0.57381 -0.00165 0.00000 -0.03461 -0.03457 -0.60838 D34 2.95753 -0.00120 0.00000 -0.03775 -0.03770 2.91983 D35 3.08102 -0.00022 0.00000 -0.00292 -0.00298 3.07804 D36 0.32917 0.00023 0.00000 -0.00607 -0.00611 0.32306 D37 -1.14893 0.00107 0.00000 0.01164 0.01166 -1.13727 D38 0.57381 0.00165 0.00000 0.03461 0.03457 0.60838 D39 -3.08102 0.00022 0.00000 0.00292 0.00298 -3.07804 D40 1.60292 0.00062 0.00000 0.01478 0.01479 1.61771 D41 -2.95753 0.00120 0.00000 0.03775 0.03770 -2.91983 D42 -0.32917 -0.00023 0.00000 0.00607 0.00611 -0.32306 Item Value Threshold Converged? Maximum Force 0.003965 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.041932 0.001800 NO RMS Displacement 0.011729 0.001200 NO Predicted change in Energy=-2.963654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604826 2.654165 0.084185 2 6 0 -1.369339 1.503134 0.143903 3 6 0 -0.829064 0.319553 0.613112 4 6 0 0.657610 -0.148273 -0.822024 5 6 0 0.568945 0.892867 -1.727999 6 6 0 0.881828 2.186129 -1.350904 7 1 0 -1.022196 3.548884 -0.338398 8 1 0 -2.232147 1.440624 -0.497795 9 1 0 -0.070937 0.760350 -2.584189 10 1 0 1.672920 2.336051 -0.639895 11 1 0 0.751339 2.990798 -2.050023 12 1 0 0.127794 2.822952 0.851550 13 1 0 -1.418576 -0.577943 0.596571 14 1 0 -0.108273 0.365194 1.408376 15 1 0 1.436961 -0.120590 -0.083322 16 1 0 0.354951 -1.136114 -1.115035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383083 0.000000 3 C 2.404258 1.383083 0.000000 4 C 3.204468 2.787236 2.118650 0.000000 5 C 2.786381 2.762860 2.786381 1.382976 0.000000 6 C 2.118650 2.787236 3.204468 2.404042 1.382976 7 H 1.073917 2.130309 3.372128 4.089573 3.393693 8 H 2.111767 1.077090 2.111767 3.313671 3.107983 9 H 3.315387 3.111281 3.315387 2.112250 1.077066 10 H 2.411144 3.250144 3.449089 2.689961 2.117903 11 H 2.550951 3.394662 4.089683 3.372021 2.130324 12 H 1.074276 2.117567 2.690620 3.451048 3.251756 13 H 3.372128 2.130309 1.073917 2.550995 3.393693 14 H 2.690620 2.117567 1.074276 2.413485 3.251756 15 H 3.449089 3.250144 2.411144 1.074168 2.117903 16 H 4.089683 3.394662 2.550951 1.073912 2.130324 6 7 8 9 10 6 C 0.000000 7 H 2.550995 0.000000 8 H 3.313671 2.436011 0.000000 9 H 2.112250 3.704645 3.080040 0.000000 10 H 1.074168 2.970778 4.008932 3.050271 0.000000 11 H 1.073912 2.527162 3.703194 2.436467 1.807336 12 H 2.413485 1.807050 3.049735 4.012247 2.202021 13 H 4.089573 4.249940 2.436011 3.704645 4.424654 14 H 3.451048 3.744644 3.049735 4.012247 3.354451 15 H 2.689961 4.424654 4.008932 3.050271 2.529928 16 H 3.372021 4.944583 3.703194 2.436467 3.744159 11 12 13 14 15 11 H 0.000000 12 H 2.972558 0.000000 13 H 4.944583 3.744644 0.000000 14 H 4.426427 2.531079 1.807050 0.000000 15 H 3.744159 3.354451 2.970778 2.202021 0.000000 16 H 4.250026 4.426427 2.527162 2.972558 1.807336 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181092 1.059105 1.202129 2 6 0 0.421961 1.381799 0.000000 3 6 0 -0.181092 1.059105 -1.202129 4 6 0 -0.181092 -1.059544 -1.202021 5 6 0 0.422561 -1.381061 0.000000 6 6 0 -0.181092 -1.059544 1.202021 7 1 0 0.328762 1.263340 2.124970 8 1 0 1.487553 1.538760 0.000000 9 1 0 1.487643 -1.541280 0.000000 10 1 0 -1.252653 -1.099928 1.264964 11 1 0 0.328460 -1.263822 2.125013 12 1 0 -1.252632 1.102093 1.265539 13 1 0 0.328762 1.263340 -2.124970 14 1 0 -1.252632 1.102093 -1.265539 15 1 0 -1.252653 -1.099928 -1.264964 16 1 0 0.328460 -1.263822 -2.125013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5494759 3.8045077 2.4090357 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4709140974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602615324 A.U. after 11 cycles Convg = 0.5034D-08 -V/T = 2.0016 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 -0.002505183 0.000484850 0.000353933 2 6 0.001745031 0.000103514 0.001196704 3 6 -0.002534896 0.000175499 0.000424019 4 6 -0.000009315 -0.000654132 -0.002223388 5 6 0.001854225 0.000172230 0.001546300 6 6 0.000018090 -0.000368812 -0.002288030 7 1 -0.000179020 0.000035350 -0.000155391 8 1 0.000286192 0.000168516 0.000865137 9 1 0.000777161 0.000016843 0.000403819 10 1 0.000021084 0.000187633 0.000293503 11 1 -0.000090396 0.000017945 -0.000186502 12 1 0.000466410 0.000061010 -0.000170423 13 1 -0.000188685 -0.000065277 -0.000132593 14 1 0.000440251 -0.000211337 -0.000108720 15 1 -0.000001224 -0.000044627 0.000346123 16 1 -0.000099728 -0.000079204 -0.000164492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534896 RMS 0.000877188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002180203 RMS 0.000588582 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00544 0.01315 0.01476 0.01802 0.02363 Eigenvalues --- 0.03801 0.03883 0.05161 0.05162 0.05779 Eigenvalues --- 0.06170 0.06311 0.06501 0.06612 0.07186 Eigenvalues --- 0.07783 0.08161 0.08240 0.08363 0.08572 Eigenvalues --- 0.09812 0.09899 0.14804 0.14847 0.15905 Eigenvalues --- 0.16570 0.19148 0.29673 0.36026 0.36027 Eigenvalues --- 0.36030 0.36030 0.36054 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.36589 0.38086 0.38301 Eigenvalues --- 0.39899 0.466561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D26 D11 D30 1 0.21638 0.21638 0.21372 0.21372 0.21361 D15 D27 D12 D28 D13 1 0.21361 0.21095 0.21095 0.21015 0.21015 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07921 0.00289 0.00000 0.00544 2 R2 -0.58625 0.00038 -0.00004 0.01315 3 R3 0.00407 0.00000 -0.00073 0.01476 4 R4 0.00338 0.00000 -0.00011 0.01802 5 R5 -0.07921 -0.00289 -0.00022 0.02363 6 R6 0.00000 0.00000 0.00000 0.03801 7 R7 0.58625 -0.00038 -0.00008 0.03883 8 R8 -0.00407 0.00000 0.00000 0.05161 9 R9 -0.00338 0.00000 0.00000 0.05162 10 R10 -0.07667 0.00285 -0.00028 0.05779 11 R11 -0.00338 0.00000 0.00000 0.06170 12 R12 -0.00407 0.00000 -0.00007 0.06311 13 R13 0.07667 -0.00285 0.00000 0.06501 14 R14 0.00000 0.00000 0.00000 0.06612 15 R15 0.00338 0.00000 0.00031 0.07186 16 R16 0.00407 0.00000 -0.00016 0.07783 17 A1 0.10867 0.00791 0.00000 0.08161 18 A2 -0.04192 -0.00970 0.00000 0.08240 19 A3 -0.02127 0.00818 -0.00056 0.08363 20 A4 0.03605 0.00865 -0.00007 0.08572 21 A5 0.01145 -0.01156 0.00000 0.09812 22 A6 -0.02078 -0.00111 -0.00030 0.09899 23 A7 0.00000 0.00000 0.00000 0.14804 24 A8 -0.00672 0.00408 0.00000 0.14847 25 A9 0.00672 -0.00408 0.00005 0.15905 26 A10 -0.10867 -0.00791 -0.00011 0.16570 27 A11 0.04192 0.00970 0.00000 0.19148 28 A12 0.02127 -0.00818 0.00399 0.29673 29 A13 -0.03605 -0.00865 0.00050 0.36026 30 A14 -0.01145 0.01156 0.00002 0.36027 31 A15 0.02078 0.00111 0.00000 0.36030 32 A16 -0.10770 0.00811 0.00000 0.36030 33 A17 -0.01073 -0.01212 -0.00001 0.36054 34 A18 -0.03733 0.00912 0.00000 0.36058 35 A19 0.02068 0.00801 0.00000 0.36058 36 A20 0.04196 -0.00956 0.00020 0.36064 37 A21 0.02056 -0.00114 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00007 0.36589 39 A23 0.00725 0.00417 -0.00224 0.38086 40 A24 -0.00725 -0.00417 0.00000 0.38301 41 A25 0.10770 -0.00811 0.00000 0.39899 42 A26 0.01073 0.01212 -0.00284 0.46656 43 A27 0.03733 -0.00912 0.000001000.00000 44 A28 -0.02068 -0.00801 0.000001000.00000 45 A29 -0.04196 0.00956 0.000001000.00000 46 A30 -0.02056 0.00114 0.000001000.00000 47 D1 0.05610 -0.09825 0.000001000.00000 48 D2 0.05463 -0.09736 0.000001000.00000 49 D3 0.15760 -0.08653 0.000001000.00000 50 D4 0.15614 -0.08565 0.000001000.00000 51 D5 -0.01483 -0.09201 0.000001000.00000 52 D6 -0.01629 -0.09113 0.000001000.00000 53 D7 0.00026 0.20362 0.000001000.00000 54 D8 -0.00092 0.20984 0.000001000.00000 55 D9 0.01270 0.20707 0.000001000.00000 56 D10 -0.01218 0.20750 0.000001000.00000 57 D11 -0.01335 0.21372 0.000001000.00000 58 D12 0.00027 0.21095 0.000001000.00000 59 D13 0.00156 0.21015 0.000001000.00000 60 D14 0.00039 0.21638 0.000001000.00000 61 D15 0.01400 0.21361 0.000001000.00000 62 D16 0.05610 -0.09825 0.000001000.00000 63 D17 0.15760 -0.08653 0.000001000.00000 64 D18 -0.01483 -0.09201 0.000001000.00000 65 D19 0.05463 -0.09736 0.000001000.00000 66 D20 0.15614 -0.08565 0.000001000.00000 67 D21 -0.01629 -0.09113 0.000001000.00000 68 D22 0.00026 0.20362 0.000001000.00000 69 D23 -0.00092 0.20984 0.000001000.00000 70 D24 0.01270 0.20707 0.000001000.00000 71 D25 -0.01218 0.20750 0.000001000.00000 72 D26 -0.01335 0.21372 0.000001000.00000 73 D27 0.00027 0.21095 0.000001000.00000 74 D28 0.00156 0.21015 0.000001000.00000 75 D29 0.00039 0.21638 0.000001000.00000 76 D30 0.01400 0.21361 0.000001000.00000 77 D31 -0.05558 -0.09816 0.000001000.00000 78 D32 -0.05402 -0.09726 0.000001000.00000 79 D33 0.01416 -0.09130 0.000001000.00000 80 D34 0.01572 -0.09040 0.000001000.00000 81 D35 -0.15798 -0.08564 0.000001000.00000 82 D36 -0.15643 -0.08475 0.000001000.00000 83 D37 -0.05558 -0.09816 0.000001000.00000 84 D38 0.01416 -0.09130 0.000001000.00000 85 D39 -0.15798 -0.08564 0.000001000.00000 86 D40 -0.05402 -0.09726 0.000001000.00000 87 D41 0.01572 -0.09040 0.000001000.00000 88 D42 -0.15643 -0.08475 0.000001000.00000 RFO step: Lambda0=5.437801094D-03 Lambda=-1.31045036D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00806635 RMS(Int)= 0.00004365 Iteration 2 RMS(Cart)= 0.00004557 RMS(Int)= 0.00001429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001429 ClnCor: largest displacement from symmetrization is 2.73D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61365 -0.00033 0.00000 0.00083 0.00083 2.61448 R2 4.00367 0.00172 0.00000 -0.00668 -0.00668 3.99699 R3 2.02941 0.00016 0.00000 0.00074 0.00074 2.03014 R4 2.03009 0.00021 0.00000 0.00096 0.00096 2.03105 R5 2.61365 -0.00033 0.00000 0.00083 0.00083 2.61448 R6 2.03540 -0.00075 0.00000 -0.00117 -0.00117 2.03424 R7 4.00367 0.00172 0.00000 -0.00668 -0.00668 3.99699 R8 2.02941 0.00016 0.00000 0.00074 0.00074 2.03014 R9 2.03009 0.00021 0.00000 0.00096 0.00096 2.03105 R10 2.61345 -0.00037 0.00000 0.00080 0.00080 2.61425 R11 2.02988 0.00024 0.00000 0.00100 0.00100 2.03088 R12 2.02940 0.00015 0.00000 0.00064 0.00064 2.03004 R13 2.61345 -0.00037 0.00000 0.00080 0.00080 2.61425 R14 2.03536 -0.00078 0.00000 -0.00129 -0.00129 2.03407 R15 2.02988 0.00024 0.00000 0.00100 0.00100 2.03088 R16 2.02940 0.00015 0.00000 0.00064 0.00064 2.03004 A1 1.80624 -0.00015 0.00000 0.00301 0.00296 1.80920 A2 2.08923 -0.00014 0.00000 -0.00236 -0.00236 2.08686 A3 2.06790 0.00026 0.00000 0.00240 0.00241 2.07030 A4 1.76218 0.00053 0.00000 0.00289 0.00291 1.76510 A5 1.61083 -0.00069 0.00000 -0.00427 -0.00426 1.60656 A6 1.99898 0.00004 0.00000 -0.00097 -0.00097 1.99801 A7 2.10703 0.00215 0.00000 0.00847 0.00845 2.11547 A8 2.05484 -0.00107 0.00000 -0.00355 -0.00354 2.05131 A9 2.05484 -0.00107 0.00000 -0.00355 -0.00354 2.05131 A10 1.80624 -0.00015 0.00000 0.00301 0.00296 1.80920 A11 2.08923 -0.00014 0.00000 -0.00236 -0.00236 2.08686 A12 2.06790 0.00026 0.00000 0.00240 0.00241 2.07030 A13 1.76218 0.00053 0.00000 0.00289 0.00291 1.76510 A14 1.61083 -0.00069 0.00000 -0.00427 -0.00426 1.60656 A15 1.99898 0.00004 0.00000 -0.00097 -0.00097 1.99801 A16 1.80547 -0.00013 0.00000 0.00328 0.00323 1.80870 A17 1.60840 -0.00055 0.00000 -0.00241 -0.00240 1.60599 A18 1.76214 0.00052 0.00000 0.00256 0.00259 1.76473 A19 2.06874 0.00018 0.00000 0.00119 0.00119 2.06993 A20 2.08942 -0.00013 0.00000 -0.00208 -0.00208 2.08733 A21 1.99964 0.00003 0.00000 -0.00096 -0.00097 1.99867 A22 2.10698 0.00218 0.00000 0.00829 0.00826 2.11525 A23 2.05580 -0.00110 0.00000 -0.00396 -0.00395 2.05186 A24 2.05580 -0.00110 0.00000 -0.00396 -0.00395 2.05186 A25 1.80547 -0.00013 0.00000 0.00328 0.00323 1.80870 A26 1.60840 -0.00055 0.00000 -0.00241 -0.00240 1.60599 A27 1.76214 0.00052 0.00000 0.00256 0.00259 1.76473 A28 2.06874 0.00018 0.00000 0.00119 0.00119 2.06993 A29 2.08942 -0.00013 0.00000 -0.00208 -0.00208 2.08733 A30 1.99964 0.00003 0.00000 -0.00096 -0.00097 1.99867 D1 1.13544 -0.00086 0.00000 -0.01083 -0.01085 1.12459 D2 -1.61400 -0.00066 0.00000 -0.01385 -0.01385 -1.62785 D3 3.07672 -0.00038 0.00000 -0.00625 -0.00627 3.07045 D4 0.32728 -0.00017 0.00000 -0.00926 -0.00927 0.31801 D5 -0.61326 -0.00005 0.00000 -0.00837 -0.00837 -0.62163 D6 2.92048 0.00016 0.00000 -0.01138 -0.01137 2.90911 D7 0.00045 -0.00002 0.00000 0.00002 0.00002 0.00047 D8 -2.09443 -0.00002 0.00000 -0.00109 -0.00109 -2.09552 D9 2.17221 0.00001 0.00000 0.00012 0.00012 2.17233 D10 -2.17143 -0.00003 0.00000 0.00021 0.00020 -2.17123 D11 2.01687 -0.00003 0.00000 -0.00091 -0.00091 2.01597 D12 0.00033 0.00000 0.00000 0.00030 0.00030 0.00063 D13 2.09531 0.00002 0.00000 0.00181 0.00180 2.09711 D14 0.00043 0.00002 0.00000 0.00069 0.00069 0.00112 D15 -2.01611 0.00005 0.00000 0.00190 0.00190 -2.01421 D16 -1.13544 0.00086 0.00000 0.01083 0.01085 -1.12459 D17 -3.07672 0.00038 0.00000 0.00625 0.00627 -3.07045 D18 0.61326 0.00005 0.00000 0.00837 0.00837 0.62163 D19 1.61400 0.00066 0.00000 0.01385 0.01385 1.62785 D20 -0.32728 0.00017 0.00000 0.00926 0.00927 -0.31801 D21 -2.92048 -0.00016 0.00000 0.01138 0.01137 -2.90911 D22 -0.00045 0.00002 0.00000 -0.00002 -0.00002 -0.00047 D23 2.09443 0.00002 0.00000 0.00109 0.00109 2.09552 D24 -2.17221 -0.00001 0.00000 -0.00012 -0.00012 -2.17233 D25 2.17143 0.00003 0.00000 -0.00021 -0.00020 2.17123 D26 -2.01687 0.00003 0.00000 0.00091 0.00091 -2.01597 D27 -0.00033 0.00000 0.00000 -0.00030 -0.00030 -0.00063 D28 -2.09531 -0.00002 0.00000 -0.00181 -0.00180 -2.09711 D29 -0.00043 -0.00002 0.00000 -0.00069 -0.00069 -0.00112 D30 2.01611 -0.00005 0.00000 -0.00190 -0.00190 2.01421 D31 1.13727 -0.00090 0.00000 -0.01109 -0.01111 1.12616 D32 -1.61771 -0.00057 0.00000 -0.01121 -0.01121 -1.62892 D33 -0.60838 -0.00023 0.00000 -0.01058 -0.01058 -0.61896 D34 2.91983 0.00010 0.00000 -0.01069 -0.01068 2.90915 D35 3.07804 -0.00040 0.00000 -0.00659 -0.00660 3.07143 D36 0.32306 -0.00007 0.00000 -0.00670 -0.00671 0.31635 D37 -1.13727 0.00090 0.00000 0.01109 0.01111 -1.12616 D38 0.60838 0.00023 0.00000 0.01058 0.01058 0.61896 D39 -3.07804 0.00040 0.00000 0.00659 0.00660 -3.07143 D40 1.61771 0.00057 0.00000 0.01121 0.01121 1.62892 D41 -2.91983 -0.00010 0.00000 0.01069 0.01068 -2.90915 D42 -0.32306 0.00007 0.00000 0.00670 0.00671 -0.31635 Item Value Threshold Converged? Maximum Force 0.002180 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.032182 0.001800 NO RMS Displacement 0.008074 0.001200 NO Predicted change in Energy=-6.579088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604155 2.656870 0.081581 2 6 0 -1.366339 1.504257 0.150130 3 6 0 -0.829002 0.315923 0.611943 4 6 0 0.655529 -0.151006 -0.820489 5 6 0 0.575892 0.892943 -1.724717 6 6 0 0.880342 2.189583 -1.350770 7 1 0 -1.028100 3.548334 -0.342325 8 1 0 -2.236534 1.444904 -0.480765 9 1 0 -0.054361 0.758163 -2.586817 10 1 0 1.670308 2.347815 -0.639510 11 1 0 0.747714 2.989868 -2.055017 12 1 0 0.132396 2.833120 0.844199 13 1 0 -1.424439 -0.578064 0.592547 14 1 0 -0.105894 0.352213 1.406271 15 1 0 1.432279 -0.130373 -0.078055 16 1 0 0.351353 -1.136767 -1.120092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383525 0.000000 3 C 2.410783 1.383525 0.000000 4 C 3.206978 2.787462 2.115117 0.000000 5 C 2.786873 2.767854 2.786873 1.383402 0.000000 6 C 2.115117 2.787462 3.206978 2.410415 1.383402 7 H 1.074306 2.129594 3.376204 4.092477 3.396306 8 H 2.109444 1.076471 2.109444 3.320598 3.124391 9 H 3.320799 3.125511 3.320799 2.109608 1.076383 10 H 2.405965 3.249053 3.455615 2.703079 2.119451 11 H 2.550194 3.396900 4.092517 3.376040 2.129722 12 H 1.074783 2.119863 2.704536 3.456858 3.249662 13 H 3.376204 2.129594 1.074306 2.550552 3.396306 14 H 2.704536 2.119863 1.074783 2.406544 3.249662 15 H 3.455615 3.249053 2.405965 1.074697 2.119451 16 H 4.092517 3.396900 2.550194 1.074248 2.129722 6 7 8 9 10 6 C 0.000000 7 H 2.550552 0.000000 8 H 3.320598 2.429793 0.000000 9 H 2.109608 3.710925 3.109493 0.000000 10 H 1.074697 2.968328 4.012962 3.048521 0.000000 11 H 1.074248 2.529568 3.710919 2.430359 1.807504 12 H 2.406544 1.807242 3.048689 4.014000 2.191367 13 H 4.092477 4.249498 2.429793 3.710925 4.433530 14 H 3.456858 3.758090 3.048689 4.014000 3.364898 15 H 2.703079 4.433530 4.012962 3.048521 2.552118 16 H 3.376040 4.945501 3.710919 2.430359 3.756716 11 12 13 14 15 11 H 0.000000 12 H 2.967936 0.000000 13 H 4.945501 3.758090 0.000000 14 H 4.434680 2.554918 1.807242 0.000000 15 H 3.756716 3.364898 2.968328 2.191367 0.000000 16 H 4.249742 4.434680 2.529568 2.967936 1.807504 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179096 1.057402 1.205392 2 6 0 0.416184 1.384224 0.000000 3 6 0 -0.179096 1.057402 -1.205392 4 6 0 -0.179096 -1.057715 -1.205207 5 6 0 0.416769 -1.383630 0.000000 6 6 0 -0.179096 -1.057715 1.205207 7 1 0 0.336581 1.264749 2.124749 8 1 0 1.479084 1.554619 0.000000 9 1 0 1.479443 -1.554874 0.000000 10 1 0 -1.250788 -1.095538 1.276059 11 1 0 0.336012 -1.264819 2.124871 12 1 0 -1.250772 1.095828 1.277459 13 1 0 0.336581 1.264749 -2.124749 14 1 0 -1.250772 1.095828 -1.277459 15 1 0 -1.250788 -1.095538 -1.276059 16 1 0 0.336012 -1.264819 -2.124871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376787 3.8089647 2.4029581 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3675005336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602692465 A.U. after 9 cycles Convg = 0.6402D-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 -0.001971814 0.000004549 0.001201111 2 6 0.001153022 0.000097899 0.000920936 3 6 -0.001889044 0.000866297 0.001005875 4 6 0.001009048 -0.000016081 -0.001860891 5 6 0.001181062 0.000106357 0.000970156 6 6 0.000918041 -0.000963584 -0.001646226 7 1 -0.000092784 -0.000175434 0.000015498 8 1 0.000060728 0.000030914 0.000162197 9 1 0.000084937 0.000005504 0.000060305 10 1 -0.000261647 0.000035815 0.000042343 11 1 -0.000009123 -0.000181118 -0.000060739 12 1 0.000052217 -0.000144426 -0.000313383 13 1 -0.000058757 0.000178828 -0.000064763 14 1 0.000064608 -0.000015416 -0.000342612 15 1 -0.000261844 0.000033758 0.000042809 16 1 0.000021349 0.000136137 -0.000132616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971814 RMS 0.000717920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001909494 RMS 0.000396907 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 --- 0.00544 0.01308 0.01643 0.01827 0.02737 Eigenvalues --- 0.03801 0.03857 0.05149 0.05161 0.05714 Eigenvalues --- 0.06171 0.06302 0.06514 0.06609 0.07270 Eigenvalues --- 0.07759 0.08172 0.08258 0.08432 0.08597 Eigenvalues --- 0.09838 0.10038 0.14837 0.14871 0.15957 Eigenvalues --- 0.16830 0.19230 0.27737 0.36027 0.36030 Eigenvalues --- 0.36030 0.36049 0.36054 0.36058 0.36058 Eigenvalues --- 0.36073 0.36369 0.36587 0.37819 0.38332 Eigenvalues --- 0.39895 0.457721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D26 D11 D30 1 0.21630 0.21630 0.21363 0.21363 0.21352 D15 D27 D12 D28 D13 1 0.21352 0.21086 0.21086 0.21015 0.21015 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07912 0.00285 0.00000 0.00544 2 R2 -0.58677 0.00040 0.00004 0.01308 3 R3 0.00407 0.00000 -0.00054 0.01643 4 R4 0.00338 0.00000 -0.00024 0.01827 5 R5 -0.07912 -0.00285 -0.00016 0.02737 6 R6 0.00000 0.00000 0.00000 0.03801 7 R7 0.58677 -0.00040 -0.00006 0.03857 8 R8 -0.00407 0.00000 0.00000 0.05149 9 R9 -0.00338 0.00000 0.00000 0.05161 10 R10 -0.07654 0.00280 -0.00048 0.05714 11 R11 -0.00338 0.00000 0.00000 0.06171 12 R12 -0.00407 0.00000 -0.00015 0.06302 13 R13 0.07654 -0.00280 0.00000 0.06514 14 R14 0.00000 0.00000 0.00000 0.06609 15 R15 0.00338 0.00000 -0.00021 0.07270 16 R16 0.00407 0.00000 -0.00010 0.07759 17 A1 0.10874 0.00769 0.00000 0.08172 18 A2 -0.04232 -0.00961 0.00000 0.08258 19 A3 -0.02121 0.00818 -0.00022 0.08432 20 A4 0.03662 0.00864 -0.00003 0.08597 21 A5 0.01078 -0.01155 0.00000 0.09838 22 A6 -0.02074 -0.00107 0.00047 0.10038 23 A7 0.00000 0.00000 0.00000 0.14837 24 A8 -0.00648 0.00401 0.00000 0.14871 25 A9 0.00648 -0.00401 -0.00014 0.15957 26 A10 -0.10874 -0.00769 0.00141 0.16830 27 A11 0.04232 0.00961 0.00000 0.19230 28 A12 0.02121 -0.00818 0.00189 0.27737 29 A13 -0.03662 -0.00864 0.00000 0.36027 30 A14 -0.01078 0.01155 0.00000 0.36030 31 A15 0.02074 0.00107 0.00000 0.36030 32 A16 -0.10777 0.00790 -0.00025 0.36049 33 A17 -0.01017 -0.01209 0.00003 0.36054 34 A18 -0.03788 0.00911 0.00000 0.36058 35 A19 0.02081 0.00799 0.00000 0.36058 36 A20 0.04239 -0.00947 -0.00027 0.36073 37 A21 0.02064 -0.00112 -0.00004 0.36369 38 A22 0.00000 0.00000 -0.00013 0.36587 39 A23 0.00700 0.00413 -0.00039 0.37819 40 A24 -0.00700 -0.00413 0.00000 0.38332 41 A25 0.10777 -0.00790 0.00000 0.39895 42 A26 0.01017 0.01209 -0.00265 0.45772 43 A27 0.03788 -0.00911 0.000001000.00000 44 A28 -0.02081 -0.00799 0.000001000.00000 45 A29 -0.04239 0.00947 0.000001000.00000 46 A30 -0.02064 0.00112 0.000001000.00000 47 D1 0.05529 -0.09828 0.000001000.00000 48 D2 0.05391 -0.09743 0.000001000.00000 49 D3 0.15719 -0.08673 0.000001000.00000 50 D4 0.15580 -0.08588 0.000001000.00000 51 D5 -0.01519 -0.09195 0.000001000.00000 52 D6 -0.01658 -0.09109 0.000001000.00000 53 D7 0.00028 0.20368 0.000001000.00000 54 D8 -0.00057 0.20983 0.000001000.00000 55 D9 0.01323 0.20705 0.000001000.00000 56 D10 -0.01271 0.20749 0.000001000.00000 57 D11 -0.01355 0.21363 0.000001000.00000 58 D12 0.00025 0.21086 0.000001000.00000 59 D13 0.00120 0.21015 0.000001000.00000 60 D14 0.00035 0.21630 0.000001000.00000 61 D15 0.01415 0.21352 0.000001000.00000 62 D16 0.05529 -0.09828 0.000001000.00000 63 D17 0.15719 -0.08673 0.000001000.00000 64 D18 -0.01519 -0.09195 0.000001000.00000 65 D19 0.05391 -0.09743 0.000001000.00000 66 D20 0.15580 -0.08588 0.000001000.00000 67 D21 -0.01658 -0.09109 0.000001000.00000 68 D22 0.00028 0.20368 0.000001000.00000 69 D23 -0.00057 0.20983 0.000001000.00000 70 D24 0.01323 0.20705 0.000001000.00000 71 D25 -0.01271 0.20749 0.000001000.00000 72 D26 -0.01355 0.21363 0.000001000.00000 73 D27 0.00025 0.21086 0.000001000.00000 74 D28 0.00120 0.21015 0.000001000.00000 75 D29 0.00035 0.21630 0.000001000.00000 76 D30 0.01415 0.21352 0.000001000.00000 77 D31 -0.05479 -0.09820 0.000001000.00000 78 D32 -0.05331 -0.09732 0.000001000.00000 79 D33 0.01444 -0.09126 0.000001000.00000 80 D34 0.01593 -0.09039 0.000001000.00000 81 D35 -0.15758 -0.08585 0.000001000.00000 82 D36 -0.15610 -0.08497 0.000001000.00000 83 D37 -0.05479 -0.09820 0.000001000.00000 84 D38 0.01444 -0.09126 0.000001000.00000 85 D39 -0.15758 -0.08585 0.000001000.00000 86 D40 -0.05331 -0.09732 0.000001000.00000 87 D41 0.01593 -0.09039 0.000001000.00000 88 D42 -0.15610 -0.08497 0.000001000.00000 RFO step: Lambda0=5.436637198D-03 Lambda=-7.06126986D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00514003 RMS(Int)= 0.00001276 Iteration 2 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 ClnCor: largest displacement from symmetrization is 4.62D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61448 -0.00096 0.00000 -0.00208 -0.00208 2.61240 R2 3.99699 0.00191 0.00000 0.01182 0.01182 4.00881 R3 2.03014 -0.00012 0.00000 -0.00035 -0.00035 2.02979 R4 2.03105 -0.00021 0.00000 -0.00060 -0.00060 2.03044 R5 2.61448 -0.00096 0.00000 -0.00208 -0.00208 2.61240 R6 2.03424 -0.00015 0.00000 0.00074 0.00074 2.03497 R7 3.99699 0.00191 0.00000 0.01182 0.01182 4.00881 R8 2.03014 -0.00012 0.00000 -0.00035 -0.00035 2.02979 R9 2.03105 -0.00021 0.00000 -0.00060 -0.00060 2.03044 R10 2.61425 -0.00090 0.00000 -0.00162 -0.00162 2.61263 R11 2.03088 -0.00016 0.00000 -0.00036 -0.00036 2.03053 R12 2.03004 -0.00009 0.00000 -0.00026 -0.00026 2.02978 R13 2.61425 -0.00090 0.00000 -0.00162 -0.00162 2.61263 R14 2.03407 -0.00010 0.00000 0.00095 0.00095 2.03502 R15 2.03088 -0.00016 0.00000 -0.00036 -0.00036 2.03053 R16 2.03004 -0.00009 0.00000 -0.00026 -0.00026 2.02978 A1 1.80920 0.00005 0.00000 0.00125 0.00124 1.81044 A2 2.08686 -0.00012 0.00000 -0.00202 -0.00201 2.08485 A3 2.07030 0.00008 0.00000 0.00239 0.00239 2.07269 A4 1.76510 0.00023 0.00000 -0.00047 -0.00046 1.76463 A5 1.60656 -0.00038 0.00000 -0.00213 -0.00213 1.60443 A6 1.99801 0.00009 0.00000 0.00040 0.00039 1.99841 A7 2.11547 0.00054 0.00000 0.00159 0.00159 2.11706 A8 2.05131 -0.00028 0.00000 0.00038 0.00038 2.05168 A9 2.05131 -0.00028 0.00000 0.00038 0.00038 2.05168 A10 1.80920 0.00005 0.00000 0.00125 0.00124 1.81044 A11 2.08686 -0.00012 0.00000 -0.00202 -0.00201 2.08485 A12 2.07030 0.00008 0.00000 0.00239 0.00239 2.07269 A13 1.76510 0.00023 0.00000 -0.00047 -0.00046 1.76463 A14 1.60656 -0.00038 0.00000 -0.00213 -0.00213 1.60443 A15 1.99801 0.00009 0.00000 0.00040 0.00039 1.99841 A16 1.80870 0.00006 0.00000 0.00174 0.00173 1.81043 A17 1.60599 -0.00036 0.00000 -0.00066 -0.00066 1.60533 A18 1.76473 0.00025 0.00000 0.00003 0.00003 1.76476 A19 2.06993 0.00010 0.00000 0.00193 0.00193 2.07186 A20 2.08733 -0.00014 0.00000 -0.00218 -0.00218 2.08515 A21 1.99867 0.00006 0.00000 -0.00028 -0.00028 1.99840 A22 2.11525 0.00052 0.00000 0.00063 0.00062 2.11587 A23 2.05186 -0.00028 0.00000 0.00027 0.00027 2.05213 A24 2.05186 -0.00028 0.00000 0.00027 0.00027 2.05213 A25 1.80870 0.00006 0.00000 0.00174 0.00173 1.81043 A26 1.60599 -0.00036 0.00000 -0.00066 -0.00066 1.60533 A27 1.76473 0.00025 0.00000 0.00003 0.00003 1.76476 A28 2.06993 0.00010 0.00000 0.00193 0.00193 2.07186 A29 2.08733 -0.00014 0.00000 -0.00218 -0.00218 2.08515 A30 1.99867 0.00006 0.00000 -0.00028 -0.00028 1.99840 D1 1.12459 -0.00040 0.00000 -0.00362 -0.00362 1.12097 D2 -1.62785 -0.00026 0.00000 -0.01044 -0.01044 -1.63829 D3 3.07045 -0.00013 0.00000 -0.00430 -0.00430 3.06615 D4 0.31801 0.00000 0.00000 -0.01112 -0.01112 0.30689 D5 -0.62163 -0.00001 0.00000 -0.00265 -0.00265 -0.62428 D6 2.90911 0.00013 0.00000 -0.00948 -0.00948 2.89963 D7 0.00047 0.00000 0.00000 0.00037 0.00037 0.00084 D8 -2.09552 0.00000 0.00000 -0.00176 -0.00176 -2.09728 D9 2.17233 -0.00002 0.00000 -0.00133 -0.00133 2.17100 D10 -2.17123 0.00002 0.00000 0.00230 0.00230 -2.16893 D11 2.01597 0.00002 0.00000 0.00016 0.00016 2.01613 D12 0.00063 0.00000 0.00000 0.00060 0.00060 0.00123 D13 2.09711 -0.00001 0.00000 0.00245 0.00245 2.09957 D14 0.00112 -0.00002 0.00000 0.00032 0.00032 0.00144 D15 -2.01421 -0.00003 0.00000 0.00075 0.00075 -2.01346 D16 -1.12459 0.00040 0.00000 0.00362 0.00362 -1.12097 D17 -3.07045 0.00013 0.00000 0.00430 0.00430 -3.06615 D18 0.62163 0.00001 0.00000 0.00265 0.00265 0.62428 D19 1.62785 0.00026 0.00000 0.01044 0.01044 1.63829 D20 -0.31801 0.00000 0.00000 0.01112 0.01112 -0.30689 D21 -2.90911 -0.00013 0.00000 0.00948 0.00948 -2.89963 D22 -0.00047 0.00000 0.00000 -0.00037 -0.00037 -0.00084 D23 2.09552 0.00000 0.00000 0.00176 0.00176 2.09728 D24 -2.17233 0.00002 0.00000 0.00133 0.00133 -2.17100 D25 2.17123 -0.00002 0.00000 -0.00230 -0.00230 2.16893 D26 -2.01597 -0.00002 0.00000 -0.00016 -0.00016 -2.01613 D27 -0.00063 0.00000 0.00000 -0.00060 -0.00060 -0.00123 D28 -2.09711 0.00001 0.00000 -0.00245 -0.00245 -2.09957 D29 -0.00112 0.00002 0.00000 -0.00032 -0.00032 -0.00144 D30 2.01421 0.00003 0.00000 -0.00075 -0.00075 2.01346 D31 1.12616 -0.00043 0.00000 -0.00384 -0.00383 1.12232 D32 -1.62892 -0.00024 0.00000 -0.00725 -0.00725 -1.63617 D33 -0.61896 -0.00008 0.00000 -0.00475 -0.00475 -0.62371 D34 2.90915 0.00011 0.00000 -0.00816 -0.00816 2.90099 D35 3.07143 -0.00014 0.00000 -0.00363 -0.00363 3.06780 D36 0.31635 0.00005 0.00000 -0.00705 -0.00705 0.30931 D37 -1.12616 0.00043 0.00000 0.00384 0.00383 -1.12232 D38 0.61896 0.00008 0.00000 0.00475 0.00475 0.62371 D39 -3.07143 0.00014 0.00000 0.00363 0.00363 -3.06780 D40 1.62892 0.00024 0.00000 0.00725 0.00725 1.63617 D41 -2.90915 -0.00011 0.00000 0.00816 0.00816 -2.90099 D42 -0.31635 -0.00005 0.00000 0.00705 0.00705 -0.30931 Item Value Threshold Converged? Maximum Force 0.001909 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.023913 0.001800 NO RMS Displacement 0.005140 0.001200 NO Predicted change in Energy=-3.536238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606589 2.657192 0.083878 2 6 0 -1.367954 1.505512 0.154984 3 6 0 -0.831358 0.317060 0.614055 4 6 0 0.657867 -0.151099 -0.822350 5 6 0 0.581193 0.892041 -1.726454 6 6 0 0.882579 2.188447 -1.352394 7 1 0 -1.032486 3.546406 -0.342316 8 1 0 -2.244387 1.448525 -0.468111 9 1 0 -0.042983 0.755595 -2.593327 10 1 0 1.671948 2.350281 -0.641566 11 1 0 0.748119 2.986891 -2.058172 12 1 0 0.131429 2.836696 0.843865 13 1 0 -1.428399 -0.575558 0.591551 14 1 0 -0.107506 0.349078 1.407457 15 1 0 1.433359 -0.133733 -0.078790 16 1 0 0.352160 -1.135552 -1.124196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382425 0.000000 3 C 2.409943 1.382425 0.000000 4 C 3.210388 2.793473 2.121373 0.000000 5 C 2.793544 2.777648 2.793544 1.382542 0.000000 6 C 2.121373 2.793473 3.210388 2.409339 1.382542 7 H 1.074119 2.127227 3.373985 4.093808 3.400802 8 H 2.109016 1.076861 2.109016 3.332771 3.142771 9 H 3.331839 3.141837 3.331839 2.109418 1.076885 10 H 2.410849 3.254094 3.460797 2.705170 2.119716 11 H 2.555839 3.401516 4.094331 3.373779 2.127511 12 H 1.074464 2.120084 2.707090 3.461261 3.254307 13 H 3.373985 2.127227 1.074119 2.555736 3.400802 14 H 2.707090 2.120084 1.074464 2.409981 3.254307 15 H 3.460797 3.254094 2.410849 1.074509 2.119716 16 H 4.094331 3.401516 2.555839 1.074112 2.127511 6 7 8 9 10 6 C 0.000000 7 H 2.555736 0.000000 8 H 3.332771 2.426033 0.000000 9 H 2.109418 3.719516 3.137336 0.000000 10 H 1.074509 2.972243 4.022553 3.048505 0.000000 11 H 1.074112 2.535305 3.721553 2.427121 1.807071 12 H 2.409981 1.807045 3.048410 4.021902 2.194608 13 H 4.093808 4.244932 2.426033 3.719516 4.437709 14 H 3.461261 3.760346 3.048410 4.021902 3.371909 15 H 2.705170 4.437709 4.022553 3.048505 2.558118 16 H 3.373779 4.944624 3.721553 2.427121 3.758431 11 12 13 14 15 11 H 0.000000 12 H 2.970637 0.000000 13 H 4.944624 3.760346 0.000000 14 H 4.438552 2.561830 1.807045 0.000000 15 H 3.758431 3.371909 2.972243 2.194608 0.000000 16 H 4.245425 4.438552 2.535305 2.970637 1.807071 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178645 1.060656 1.204972 2 6 0 0.414112 1.388956 0.000000 3 6 0 -0.178645 1.060656 -1.204972 4 6 0 -0.178645 -1.060717 -1.204670 5 6 0 0.415179 -1.388692 0.000000 6 6 0 -0.178645 -1.060717 1.204670 7 1 0 0.340181 1.267427 2.122466 8 1 0 1.475690 1.569741 0.000000 9 1 0 1.477099 -1.567595 0.000000 10 1 0 -1.249934 -1.097827 1.279059 11 1 0 0.339040 -1.267878 2.122712 12 1 0 -1.249813 1.096780 1.280915 13 1 0 0.340181 1.267427 -2.122466 14 1 0 -1.249813 1.096780 -1.280915 15 1 0 -1.249934 -1.097827 -1.279059 16 1 0 0.339040 -1.267878 -2.122712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5426311 3.7885798 2.3948159 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1994110863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602732153 A.U. after 10 cycles Convg = 0.6572D-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 -0.001438750 0.000854842 0.000676953 2 6 0.000623054 -0.000043296 0.000073042 3 6 -0.001540777 -0.000207397 0.000917613 4 6 0.000831534 -0.000907987 -0.001494153 5 6 0.000047939 0.000180983 0.000819159 6 6 0.000920217 0.000015313 -0.001703335 7 1 -0.000023386 0.000104730 0.000087253 8 1 0.000546238 -0.000057431 -0.000021917 9 1 0.000046539 0.000114510 0.000525160 10 1 -0.000389014 -0.000018487 0.000362019 11 1 0.000060897 0.000072522 -0.000032904 12 1 0.000320110 -0.000273003 -0.000281031 13 1 -0.000038368 -0.000051256 0.000122593 14 1 0.000352457 0.000063777 -0.000357331 15 1 -0.000364042 0.000241509 0.000303114 16 1 0.000045351 -0.000089328 0.000003765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703335 RMS 0.000592405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001001367 RMS 0.000271773 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 --- 0.00542 0.01205 0.01320 0.01788 0.03010 Eigenvalues --- 0.03804 0.03910 0.05140 0.05162 0.05662 Eigenvalues --- 0.06172 0.06290 0.06517 0.06608 0.07383 Eigenvalues --- 0.07740 0.08181 0.08266 0.08496 0.08608 Eigenvalues --- 0.09847 0.10044 0.14868 0.14896 0.15971 Eigenvalues --- 0.16253 0.19241 0.25024 0.36027 0.36030 Eigenvalues --- 0.36030 0.36047 0.36054 0.36058 0.36058 Eigenvalues --- 0.36078 0.36369 0.36605 0.37659 0.38345 Eigenvalues --- 0.39891 0.444351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D26 D11 D30 1 0.21636 0.21636 0.21372 0.21372 0.21360 D15 D27 D12 D28 D13 1 0.21360 0.21096 0.21096 0.21032 0.21032 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07910 0.00282 0.00000 0.00542 2 R2 -0.58686 0.00037 -0.00050 0.01205 3 R3 0.00407 0.00000 -0.00017 0.01320 4 R4 0.00338 0.00000 0.00005 0.01788 5 R5 -0.07910 -0.00282 0.00043 0.03010 6 R6 0.00000 0.00000 0.00000 0.03804 7 R7 0.58686 -0.00037 0.00006 0.03910 8 R8 -0.00407 0.00000 0.00000 0.05140 9 R9 -0.00338 0.00000 0.00000 0.05162 10 R10 -0.07650 0.00278 -0.00006 0.05662 11 R11 -0.00338 0.00000 0.00000 0.06172 12 R12 -0.00407 0.00000 -0.00002 0.06290 13 R13 0.07650 -0.00278 0.00000 0.06517 14 R14 0.00000 0.00000 0.00000 0.06608 15 R15 0.00338 0.00000 0.00003 0.07383 16 R16 0.00407 0.00000 -0.00008 0.07740 17 A1 0.10884 0.00761 0.00000 0.08181 18 A2 -0.04227 -0.00952 0.00000 0.08266 19 A3 -0.02112 0.00812 -0.00041 0.08496 20 A4 0.03684 0.00865 -0.00011 0.08608 21 A5 0.01047 -0.01154 0.00000 0.09847 22 A6 -0.02062 -0.00105 0.00005 0.10044 23 A7 0.00000 0.00000 0.00000 0.14868 24 A8 -0.00647 0.00394 0.00000 0.14896 25 A9 0.00647 -0.00394 -0.00003 0.15971 26 A10 -0.10884 -0.00761 0.00038 0.16253 27 A11 0.04227 0.00952 0.00000 0.19241 28 A12 0.02112 -0.00812 0.00210 0.25024 29 A13 -0.03684 -0.00865 -0.00001 0.36027 30 A14 -0.01047 0.01154 0.00000 0.36030 31 A15 0.02062 0.00105 0.00000 0.36030 32 A16 -0.10785 0.00785 -0.00008 0.36047 33 A17 -0.00991 -0.01209 0.00002 0.36054 34 A18 -0.03809 0.00910 0.00000 0.36058 35 A19 0.02092 0.00791 0.00000 0.36058 36 A20 0.04246 -0.00938 0.00006 0.36078 37 A21 0.02064 -0.00110 0.00001 0.36369 38 A22 0.00000 0.00000 -0.00002 0.36605 39 A23 0.00697 0.00409 -0.00112 0.37659 40 A24 -0.00697 -0.00409 0.00000 0.38345 41 A25 0.10785 -0.00785 0.00000 0.39891 42 A26 0.00991 0.01209 -0.00017 0.44435 43 A27 0.03809 -0.00910 0.000001000.00000 44 A28 -0.02092 -0.00791 0.000001000.00000 45 A29 -0.04246 0.00938 0.000001000.00000 46 A30 -0.02064 0.00110 0.000001000.00000 47 D1 0.05516 -0.09802 0.000001000.00000 48 D2 0.05380 -0.09719 0.000001000.00000 49 D3 0.15708 -0.08650 0.000001000.00000 50 D4 0.15572 -0.08567 0.000001000.00000 51 D5 -0.01537 -0.09163 0.000001000.00000 52 D6 -0.01673 -0.09081 0.000001000.00000 53 D7 0.00028 0.20395 0.000001000.00000 54 D8 -0.00051 0.20999 0.000001000.00000 55 D9 0.01336 0.20723 0.000001000.00000 56 D10 -0.01282 0.20768 0.000001000.00000 57 D11 -0.01361 0.21372 0.000001000.00000 58 D12 0.00026 0.21096 0.000001000.00000 59 D13 0.00111 0.21032 0.000001000.00000 60 D14 0.00032 0.21636 0.000001000.00000 61 D15 0.01419 0.21360 0.000001000.00000 62 D16 0.05516 -0.09802 0.000001000.00000 63 D17 0.15708 -0.08650 0.000001000.00000 64 D18 -0.01537 -0.09163 0.000001000.00000 65 D19 0.05380 -0.09719 0.000001000.00000 66 D20 0.15572 -0.08567 0.000001000.00000 67 D21 -0.01673 -0.09081 0.000001000.00000 68 D22 0.00028 0.20395 0.000001000.00000 69 D23 -0.00051 0.20999 0.000001000.00000 70 D24 0.01336 0.20723 0.000001000.00000 71 D25 -0.01282 0.20768 0.000001000.00000 72 D26 -0.01361 0.21372 0.000001000.00000 73 D27 0.00026 0.21096 0.000001000.00000 74 D28 0.00111 0.21032 0.000001000.00000 75 D29 0.00032 0.21636 0.000001000.00000 76 D30 0.01419 0.21360 0.000001000.00000 77 D31 -0.05468 -0.09796 0.000001000.00000 78 D32 -0.05322 -0.09710 0.000001000.00000 79 D33 0.01456 -0.09100 0.000001000.00000 80 D34 0.01603 -0.09013 0.000001000.00000 81 D35 -0.15745 -0.08564 0.000001000.00000 82 D36 -0.15598 -0.08478 0.000001000.00000 83 D37 -0.05468 -0.09796 0.000001000.00000 84 D38 0.01456 -0.09100 0.000001000.00000 85 D39 -0.15745 -0.08564 0.000001000.00000 86 D40 -0.05322 -0.09710 0.000001000.00000 87 D41 0.01603 -0.09013 0.000001000.00000 88 D42 -0.15598 -0.08478 0.000001000.00000 RFO step: Lambda0=5.418208614D-03 Lambda=-5.34257406D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00357395 RMS(Int)= 0.00001884 Iteration 2 RMS(Cart)= 0.00001822 RMS(Int)= 0.00001115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001115 ClnCor: largest displacement from symmetrization is 2.23D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61240 0.00012 0.00000 -0.00007 -0.00007 2.61234 R2 4.00881 0.00088 0.00000 0.01327 0.01327 4.02209 R3 2.02979 0.00006 0.00000 0.00010 0.00010 2.02989 R4 2.03044 -0.00002 0.00000 -0.00023 -0.00023 2.03021 R5 2.61240 0.00012 0.00000 -0.00007 -0.00007 2.61234 R6 2.03497 -0.00043 0.00000 -0.00080 -0.00080 2.03418 R7 4.00881 0.00088 0.00000 0.01327 0.01327 4.02209 R8 2.02979 0.00006 0.00000 0.00010 0.00010 2.02989 R9 2.03044 -0.00002 0.00000 -0.00023 -0.00023 2.03021 R10 2.61263 0.00004 0.00000 -0.00010 -0.00010 2.61253 R11 2.03053 -0.00005 0.00000 -0.00023 -0.00023 2.03030 R12 2.02978 0.00007 0.00000 0.00018 0.00018 2.02995 R13 2.61263 0.00004 0.00000 -0.00010 -0.00010 2.61253 R14 2.03502 -0.00046 0.00000 -0.00085 -0.00085 2.03417 R15 2.03053 -0.00005 0.00000 -0.00023 -0.00023 2.03030 R16 2.02978 0.00007 0.00000 0.00018 0.00018 2.02995 A1 1.81044 -0.00021 0.00000 -0.00353 -0.00351 1.80693 A2 2.08485 0.00008 0.00000 0.00115 0.00113 2.08598 A3 2.07269 0.00003 0.00000 0.00193 0.00191 2.07460 A4 1.76463 0.00019 0.00000 -0.00112 -0.00113 1.76350 A5 1.60443 -0.00027 0.00000 -0.00391 -0.00391 1.60052 A6 1.99841 0.00004 0.00000 0.00147 0.00145 1.99986 A7 2.11706 0.00096 0.00000 0.00663 0.00660 2.12366 A8 2.05168 -0.00046 0.00000 -0.00072 -0.00077 2.05091 A9 2.05168 -0.00046 0.00000 -0.00072 -0.00077 2.05091 A10 1.81044 -0.00021 0.00000 -0.00353 -0.00351 1.80693 A11 2.08485 0.00008 0.00000 0.00115 0.00113 2.08598 A12 2.07269 0.00003 0.00000 0.00193 0.00191 2.07460 A13 1.76463 0.00019 0.00000 -0.00112 -0.00113 1.76350 A14 1.60443 -0.00027 0.00000 -0.00391 -0.00391 1.60052 A15 1.99841 0.00004 0.00000 0.00147 0.00145 1.99986 A16 1.81043 -0.00019 0.00000 -0.00327 -0.00326 1.80717 A17 1.60533 -0.00031 0.00000 -0.00342 -0.00342 1.60190 A18 1.76476 0.00016 0.00000 -0.00097 -0.00097 1.76378 A19 2.07186 0.00003 0.00000 0.00150 0.00149 2.07335 A20 2.08515 0.00011 0.00000 0.00150 0.00149 2.08664 A21 1.99840 0.00004 0.00000 0.00104 0.00103 1.99943 A22 2.11587 0.00100 0.00000 0.00607 0.00605 2.12192 A23 2.05213 -0.00048 0.00000 -0.00083 -0.00086 2.05126 A24 2.05213 -0.00048 0.00000 -0.00083 -0.00086 2.05126 A25 1.81043 -0.00019 0.00000 -0.00327 -0.00326 1.80717 A26 1.60533 -0.00031 0.00000 -0.00342 -0.00342 1.60190 A27 1.76476 0.00016 0.00000 -0.00097 -0.00097 1.76378 A28 2.07186 0.00003 0.00000 0.00150 0.00149 2.07335 A29 2.08515 0.00011 0.00000 0.00150 0.00149 2.08664 A30 1.99840 0.00004 0.00000 0.00104 0.00103 1.99943 D1 1.12097 -0.00013 0.00000 0.00343 0.00343 1.12441 D2 -1.63829 -0.00011 0.00000 -0.01147 -0.01147 -1.64976 D3 3.06615 0.00000 0.00000 0.00010 0.00011 3.06626 D4 0.30689 0.00002 0.00000 -0.01479 -0.01480 0.29209 D5 -0.62428 0.00030 0.00000 0.00954 0.00955 -0.61473 D6 2.89963 0.00032 0.00000 -0.00535 -0.00535 2.89428 D7 0.00084 -0.00002 0.00000 0.00029 0.00029 0.00113 D8 -2.09728 0.00007 0.00000 0.00035 0.00034 -2.09694 D9 2.17100 0.00009 0.00000 0.00021 0.00021 2.17121 D10 -2.16893 -0.00011 0.00000 0.00093 0.00093 -2.16800 D11 2.01613 -0.00001 0.00000 0.00099 0.00099 2.01712 D12 0.00123 0.00000 0.00000 0.00085 0.00085 0.00208 D13 2.09957 -0.00011 0.00000 0.00048 0.00049 2.10005 D14 0.00144 -0.00002 0.00000 0.00054 0.00054 0.00199 D15 -2.01346 0.00000 0.00000 0.00040 0.00041 -2.01305 D16 -1.12097 0.00013 0.00000 -0.00343 -0.00343 -1.12441 D17 -3.06615 0.00000 0.00000 -0.00010 -0.00011 -3.06626 D18 0.62428 -0.00030 0.00000 -0.00954 -0.00955 0.61473 D19 1.63829 0.00011 0.00000 0.01147 0.01147 1.64976 D20 -0.30689 -0.00002 0.00000 0.01479 0.01480 -0.29209 D21 -2.89963 -0.00032 0.00000 0.00535 0.00535 -2.89428 D22 -0.00084 0.00002 0.00000 -0.00029 -0.00029 -0.00113 D23 2.09728 -0.00007 0.00000 -0.00035 -0.00034 2.09694 D24 -2.17100 -0.00009 0.00000 -0.00021 -0.00021 -2.17121 D25 2.16893 0.00011 0.00000 -0.00093 -0.00093 2.16800 D26 -2.01613 0.00001 0.00000 -0.00099 -0.00099 -2.01712 D27 -0.00123 0.00000 0.00000 -0.00085 -0.00085 -0.00208 D28 -2.09957 0.00011 0.00000 -0.00048 -0.00049 -2.10005 D29 -0.00144 0.00002 0.00000 -0.00054 -0.00054 -0.00199 D30 2.01346 0.00000 0.00000 -0.00040 -0.00041 2.01305 D31 1.12232 -0.00014 0.00000 0.00363 0.00364 1.12596 D32 -1.63617 -0.00014 0.00000 -0.00896 -0.00896 -1.64513 D33 -0.62371 0.00033 0.00000 0.00915 0.00916 -0.61455 D34 2.90099 0.00033 0.00000 -0.00344 -0.00344 2.89755 D35 3.06780 -0.00002 0.00000 0.00085 0.00085 3.06865 D36 0.30931 -0.00002 0.00000 -0.01174 -0.01174 0.29756 D37 -1.12232 0.00014 0.00000 -0.00363 -0.00364 -1.12596 D38 0.62371 -0.00033 0.00000 -0.00915 -0.00916 0.61455 D39 -3.06780 0.00002 0.00000 -0.00085 -0.00085 -3.06865 D40 1.63617 0.00014 0.00000 0.00896 0.00896 1.64513 D41 -2.90099 -0.00033 0.00000 0.00344 0.00344 -2.89755 D42 -0.30931 0.00002 0.00000 0.01174 0.01174 -0.29756 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.014520 0.001800 NO RMS Displacement 0.003577 0.001200 NO Predicted change in Energy=-2.683143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608988 2.660084 0.085634 2 6 0 -1.365871 1.505418 0.155453 3 6 0 -0.834167 0.315683 0.616779 4 6 0 0.660160 -0.153816 -0.824274 5 6 0 0.581790 0.892407 -1.724582 6 6 0 0.885246 2.189616 -1.355199 7 1 0 -1.035945 3.547650 -0.343066 8 1 0 -2.247008 1.450518 -0.460427 9 1 0 -0.036604 0.754642 -2.594826 10 1 0 1.672041 2.354078 -0.642307 11 1 0 0.748804 2.987371 -2.061519 12 1 0 0.132022 2.841041 0.842185 13 1 0 -1.432054 -0.576354 0.591263 14 1 0 -0.107780 0.344403 1.407821 15 1 0 1.432733 -0.137430 -0.077834 16 1 0 0.352609 -1.137530 -1.126986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382389 0.000000 3 C 2.414339 1.382389 0.000000 4 C 3.218183 2.796019 2.128397 0.000000 5 C 2.796340 2.775554 2.796340 1.382491 0.000000 6 C 2.128397 2.796019 3.218183 2.413342 1.382491 7 H 1.074174 2.127929 3.377518 4.099900 3.402347 8 H 2.108161 1.076440 2.108161 3.340343 3.148281 9 H 3.338142 3.145576 3.338142 2.108467 1.076436 10 H 2.413842 3.253545 3.467194 2.710452 2.120483 11 H 2.561441 3.403381 4.100852 3.377231 2.128448 12 H 1.074342 2.121126 2.713257 3.467735 3.253884 13 H 3.377518 2.127929 1.074174 2.561179 3.402347 14 H 2.713257 2.121126 1.074342 2.412509 3.253884 15 H 3.467194 3.253545 2.413842 1.074388 2.120483 16 H 4.100852 3.403381 2.561441 1.074205 2.128448 6 7 8 9 10 6 C 0.000000 7 H 2.561179 0.000000 8 H 3.340343 2.424543 0.000000 9 H 2.108467 3.724244 3.150521 0.000000 10 H 1.074388 2.974449 4.025971 3.047949 0.000000 11 H 1.074205 2.540142 3.728311 2.426182 1.807647 12 H 2.412509 1.807834 3.047972 4.024244 2.193744 13 H 4.099900 4.247032 2.424543 3.724244 4.443482 14 H 3.467735 3.766681 3.047972 4.024244 3.377807 15 H 2.710452 4.443482 4.025971 3.047949 2.565836 16 H 3.377231 4.949093 3.728311 2.426182 3.763927 11 12 13 14 15 11 H 0.000000 12 H 2.972092 0.000000 13 H 4.949093 3.766681 0.000000 14 H 4.444697 2.571118 1.807834 0.000000 15 H 3.763927 3.377807 2.974449 2.193744 0.000000 16 H 4.247956 4.444697 2.540142 2.972092 1.807647 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178208 1.064175 1.207170 2 6 0 0.412529 1.387858 0.000000 3 6 0 -0.178208 1.064175 -1.207170 4 6 0 -0.178208 -1.064222 -1.206671 5 6 0 0.413899 -1.387695 0.000000 6 6 0 -0.178208 -1.064222 1.206671 7 1 0 0.343257 1.269682 2.123516 8 1 0 1.472151 1.577398 0.000000 9 1 0 1.474244 -1.573123 0.000000 10 1 0 -1.249366 -1.097657 1.282918 11 1 0 0.341340 -1.270459 2.123978 12 1 0 -1.249212 1.096086 1.285559 13 1 0 0.343257 1.269682 -2.123516 14 1 0 -1.249212 1.096086 -1.285559 15 1 0 -1.249366 -1.097657 -1.282918 16 1 0 0.341340 -1.270459 -2.123978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5323032 3.7801413 2.3873726 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0044229397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602757157 A.U. after 9 cycles Convg = 0.6677D-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 -0.000872989 -0.000195055 0.000331227 2 6 -0.000363028 0.000329456 0.001300270 3 6 -0.000808878 0.000472422 0.000180004 4 6 0.000466337 0.000039420 -0.001088189 5 6 0.001098450 -0.000110350 -0.000021381 6 6 0.000406428 -0.000584311 -0.000946878 7 1 -0.000111698 -0.000029003 0.000266495 8 1 0.000582869 -0.000204911 -0.000657340 9 1 -0.000514713 0.000154717 0.000464688 10 1 -0.000309722 -0.000034934 0.000321672 11 1 0.000121211 -0.000160761 -0.000047633 12 1 0.000252433 -0.000252164 -0.000202528 13 1 -0.000093565 0.000159782 0.000223725 14 1 0.000285405 0.000091115 -0.000280301 15 1 -0.000284806 0.000224478 0.000262900 16 1 0.000146266 0.000100097 -0.000106732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300270 RMS 0.000458420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000830697 RMS 0.000234264 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 --- 0.00542 0.01306 0.01482 0.01782 0.02033 Eigenvalues --- 0.03813 0.03864 0.05142 0.05155 0.05570 Eigenvalues --- 0.06194 0.06269 0.06491 0.06598 0.07394 Eigenvalues --- 0.07729 0.08173 0.08263 0.08377 0.08609 Eigenvalues --- 0.09817 0.10023 0.14949 0.14977 0.15916 Eigenvalues --- 0.15988 0.19245 0.23371 0.36027 0.36030 Eigenvalues --- 0.36030 0.36048 0.36054 0.36058 0.36058 Eigenvalues --- 0.36087 0.36369 0.36602 0.37374 0.38358 Eigenvalues --- 0.39903 0.444251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D26 D11 D30 1 0.21640 0.21640 0.21377 0.21377 0.21364 D15 D27 D12 D28 D13 1 0.21364 0.21101 0.21101 0.21028 0.21028 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07912 0.00281 0.00000 0.00542 2 R2 -0.58695 0.00035 0.00002 0.01306 3 R3 0.00407 0.00000 -0.00002 0.01482 4 R4 0.00338 0.00000 0.00018 0.01782 5 R5 -0.07912 -0.00281 0.00060 0.02033 6 R6 0.00000 0.00000 0.00000 0.03813 7 R7 0.58695 -0.00035 -0.00001 0.03864 8 R8 -0.00407 0.00000 0.00000 0.05142 9 R9 -0.00338 0.00000 0.00000 0.05155 10 R10 -0.07650 0.00277 -0.00024 0.05570 11 R11 -0.00338 0.00000 0.00000 0.06194 12 R12 -0.00407 0.00000 -0.00004 0.06269 13 R13 0.07650 -0.00277 0.00000 0.06491 14 R14 0.00000 0.00000 0.00000 0.06598 15 R15 0.00338 0.00000 -0.00002 0.07394 16 R16 0.00407 0.00000 -0.00011 0.07729 17 A1 0.10888 0.00757 0.00000 0.08173 18 A2 -0.04179 -0.00956 0.00000 0.08263 19 A3 -0.02049 0.00821 -0.00039 0.08377 20 A4 0.03692 0.00871 -0.00003 0.08609 21 A5 0.01014 -0.01159 0.00000 0.09817 22 A6 -0.02022 -0.00104 0.00016 0.10023 23 A7 0.00000 0.00000 0.00000 0.14949 24 A8 -0.00655 0.00376 0.00000 0.14977 25 A9 0.00655 -0.00376 -0.00038 0.15916 26 A10 -0.10888 -0.00757 0.00131 0.15988 27 A11 0.04179 0.00956 0.00000 0.19245 28 A12 0.02049 -0.00821 0.00018 0.23371 29 A13 -0.03692 -0.00871 -0.00002 0.36027 30 A14 -0.01014 0.01159 0.00000 0.36030 31 A15 0.02022 0.00104 0.00000 0.36030 32 A16 -0.10787 0.00782 0.00004 0.36048 33 A17 -0.00964 -0.01213 -0.00003 0.36054 34 A18 -0.03814 0.00916 0.00000 0.36058 35 A19 0.02036 0.00799 0.00000 0.36058 36 A20 0.04202 -0.00941 -0.00014 0.36087 37 A21 0.02027 -0.00109 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00002 0.36602 39 A23 0.00703 0.00394 -0.00017 0.37374 40 A24 -0.00703 -0.00394 0.00000 0.38358 41 A25 0.10787 -0.00782 0.00000 0.39903 42 A26 0.00964 0.01213 -0.00150 0.44425 43 A27 0.03814 -0.00916 0.000001000.00000 44 A28 -0.02036 -0.00799 0.000001000.00000 45 A29 -0.04202 0.00941 0.000001000.00000 46 A30 -0.02027 0.00109 0.000001000.00000 47 D1 0.05486 -0.09804 0.000001000.00000 48 D2 0.05354 -0.09729 0.000001000.00000 49 D3 0.15716 -0.08646 0.000001000.00000 50 D4 0.15585 -0.08570 0.000001000.00000 51 D5 -0.01564 -0.09156 0.000001000.00000 52 D6 -0.01695 -0.09080 0.000001000.00000 53 D7 0.00027 0.20382 0.000001000.00000 54 D8 -0.00035 0.20994 0.000001000.00000 55 D9 0.01337 0.20718 0.000001000.00000 56 D10 -0.01284 0.20765 0.000001000.00000 57 D11 -0.01346 0.21377 0.000001000.00000 58 D12 0.00026 0.21101 0.000001000.00000 59 D13 0.00094 0.21028 0.000001000.00000 60 D14 0.00031 0.21640 0.000001000.00000 61 D15 0.01403 0.21364 0.000001000.00000 62 D16 0.05486 -0.09804 0.000001000.00000 63 D17 0.15716 -0.08646 0.000001000.00000 64 D18 -0.01564 -0.09156 0.000001000.00000 65 D19 0.05354 -0.09729 0.000001000.00000 66 D20 0.15585 -0.08570 0.000001000.00000 67 D21 -0.01695 -0.09080 0.000001000.00000 68 D22 0.00027 0.20382 0.000001000.00000 69 D23 -0.00035 0.20994 0.000001000.00000 70 D24 0.01337 0.20718 0.000001000.00000 71 D25 -0.01284 0.20765 0.000001000.00000 72 D26 -0.01346 0.21377 0.000001000.00000 73 D27 0.00026 0.21101 0.000001000.00000 74 D28 0.00094 0.21028 0.000001000.00000 75 D29 0.00031 0.21640 0.000001000.00000 76 D30 0.01403 0.21364 0.000001000.00000 77 D31 -0.05439 -0.09801 0.000001000.00000 78 D32 -0.05297 -0.09721 0.000001000.00000 79 D33 0.01479 -0.09096 0.000001000.00000 80 D34 0.01622 -0.09016 0.000001000.00000 81 D35 -0.15754 -0.08561 0.000001000.00000 82 D36 -0.15611 -0.08482 0.000001000.00000 83 D37 -0.05439 -0.09801 0.000001000.00000 84 D38 0.01479 -0.09096 0.000001000.00000 85 D39 -0.15754 -0.08561 0.000001000.00000 86 D40 -0.05297 -0.09721 0.000001000.00000 87 D41 0.01622 -0.09016 0.000001000.00000 88 D42 -0.15611 -0.08482 0.000001000.00000 RFO step: Lambda0=5.420528880D-03 Lambda=-3.98096393D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250823 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 ClnCor: largest displacement from symmetrization is 2.47D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61234 -0.00063 0.00000 -0.00125 -0.00125 2.61109 R2 4.02209 0.00083 0.00000 0.01251 0.01251 4.03459 R3 2.02989 -0.00009 0.00000 -0.00031 -0.00031 2.02958 R4 2.03021 -0.00001 0.00000 -0.00009 -0.00009 2.03012 R5 2.61234 -0.00063 0.00000 -0.00125 -0.00125 2.61109 R6 2.03418 -0.00009 0.00000 0.00013 0.00013 2.03431 R7 4.02209 0.00083 0.00000 0.01251 0.01251 4.03459 R8 2.02989 -0.00009 0.00000 -0.00031 -0.00031 2.02958 R9 2.03021 -0.00001 0.00000 -0.00009 -0.00009 2.03012 R10 2.61253 -0.00066 0.00000 -0.00115 -0.00115 2.61138 R11 2.03030 -0.00002 0.00000 -0.00007 -0.00007 2.03023 R12 2.02995 -0.00010 0.00000 -0.00031 -0.00031 2.02965 R13 2.61253 -0.00066 0.00000 -0.00115 -0.00115 2.61138 R14 2.03417 -0.00010 0.00000 0.00013 0.00013 2.03430 R15 2.03030 -0.00002 0.00000 -0.00007 -0.00007 2.03023 R16 2.02995 -0.00010 0.00000 -0.00031 -0.00031 2.02965 A1 1.80693 0.00014 0.00000 -0.00210 -0.00211 1.80482 A2 2.08598 -0.00007 0.00000 0.00077 0.00076 2.08674 A3 2.07460 -0.00001 0.00000 0.00106 0.00105 2.07566 A4 1.76350 0.00013 0.00000 -0.00197 -0.00197 1.76154 A5 1.60052 -0.00028 0.00000 -0.00237 -0.00236 1.59816 A6 1.99986 0.00007 0.00000 0.00155 0.00154 2.00140 A7 2.12366 -0.00019 0.00000 -0.00129 -0.00130 2.12236 A8 2.05091 0.00004 0.00000 0.00072 0.00072 2.05164 A9 2.05091 0.00004 0.00000 0.00072 0.00072 2.05164 A10 1.80693 0.00014 0.00000 -0.00210 -0.00211 1.80482 A11 2.08598 -0.00007 0.00000 0.00077 0.00076 2.08674 A12 2.07460 -0.00001 0.00000 0.00106 0.00105 2.07566 A13 1.76350 0.00013 0.00000 -0.00197 -0.00197 1.76154 A14 1.60052 -0.00028 0.00000 -0.00237 -0.00236 1.59816 A15 1.99986 0.00007 0.00000 0.00155 0.00154 2.00140 A16 1.80717 0.00013 0.00000 -0.00158 -0.00158 1.80559 A17 1.60190 -0.00033 0.00000 -0.00209 -0.00209 1.59982 A18 1.76378 0.00010 0.00000 -0.00163 -0.00162 1.76216 A19 2.07335 0.00001 0.00000 0.00080 0.00080 2.07414 A20 2.08664 -0.00005 0.00000 0.00077 0.00077 2.08741 A21 1.99943 0.00009 0.00000 0.00119 0.00119 2.00062 A22 2.12192 -0.00014 0.00000 -0.00131 -0.00131 2.12061 A23 2.05126 0.00003 0.00000 0.00050 0.00050 2.05177 A24 2.05126 0.00003 0.00000 0.00050 0.00050 2.05177 A25 1.80717 0.00013 0.00000 -0.00158 -0.00158 1.80559 A26 1.60190 -0.00033 0.00000 -0.00209 -0.00209 1.59982 A27 1.76378 0.00010 0.00000 -0.00163 -0.00162 1.76216 A28 2.07335 0.00001 0.00000 0.00080 0.00080 2.07414 A29 2.08664 -0.00005 0.00000 0.00077 0.00077 2.08741 A30 1.99943 0.00009 0.00000 0.00119 0.00119 2.00062 D1 1.12441 -0.00019 0.00000 0.00519 0.00519 1.12959 D2 -1.64976 0.00012 0.00000 0.00456 0.00456 -1.64520 D3 3.06626 0.00004 0.00000 0.00163 0.00163 3.06789 D4 0.29209 0.00035 0.00000 0.00100 0.00100 0.29309 D5 -0.61473 0.00006 0.00000 0.00891 0.00891 -0.60582 D6 2.89428 0.00036 0.00000 0.00828 0.00829 2.90257 D7 0.00113 -0.00002 0.00000 -0.00027 -0.00027 0.00086 D8 -2.09694 0.00005 0.00000 -0.00021 -0.00021 -2.09715 D9 2.17121 0.00002 0.00000 -0.00074 -0.00074 2.17047 D10 -2.16800 -0.00005 0.00000 0.00056 0.00056 -2.16744 D11 2.01712 0.00001 0.00000 0.00062 0.00062 2.01774 D12 0.00208 -0.00001 0.00000 0.00009 0.00009 0.00216 D13 2.10005 -0.00008 0.00000 -0.00023 -0.00023 2.09982 D14 0.00199 -0.00002 0.00000 -0.00017 -0.00017 0.00181 D15 -2.01305 -0.00004 0.00000 -0.00071 -0.00071 -2.01376 D16 -1.12441 0.00019 0.00000 -0.00519 -0.00519 -1.12959 D17 -3.06626 -0.00004 0.00000 -0.00163 -0.00163 -3.06789 D18 0.61473 -0.00006 0.00000 -0.00891 -0.00891 0.60582 D19 1.64976 -0.00012 0.00000 -0.00456 -0.00456 1.64520 D20 -0.29209 -0.00035 0.00000 -0.00100 -0.00100 -0.29309 D21 -2.89428 -0.00036 0.00000 -0.00828 -0.00829 -2.90257 D22 -0.00113 0.00002 0.00000 0.00027 0.00027 -0.00086 D23 2.09694 -0.00005 0.00000 0.00021 0.00021 2.09715 D24 -2.17121 -0.00002 0.00000 0.00074 0.00074 -2.17047 D25 2.16800 0.00005 0.00000 -0.00056 -0.00056 2.16744 D26 -2.01712 -0.00001 0.00000 -0.00062 -0.00062 -2.01774 D27 -0.00208 0.00001 0.00000 -0.00009 -0.00009 -0.00216 D28 -2.10005 0.00008 0.00000 0.00023 0.00023 -2.09982 D29 -0.00199 0.00002 0.00000 0.00017 0.00017 -0.00181 D30 2.01305 0.00004 0.00000 0.00071 0.00071 2.01376 D31 1.12596 -0.00019 0.00000 0.00400 0.00400 1.12996 D32 -1.64513 0.00005 0.00000 0.00481 0.00481 -1.64032 D33 -0.61455 0.00011 0.00000 0.00716 0.00716 -0.60739 D34 2.89755 0.00036 0.00000 0.00797 0.00797 2.90552 D35 3.06865 0.00000 0.00000 0.00123 0.00123 3.06988 D36 0.29756 0.00024 0.00000 0.00204 0.00204 0.29960 D37 -1.12596 0.00019 0.00000 -0.00400 -0.00400 -1.12996 D38 0.61455 -0.00011 0.00000 -0.00716 -0.00716 0.60739 D39 -3.06865 0.00000 0.00000 -0.00123 -0.00123 -3.06988 D40 1.64513 -0.00005 0.00000 -0.00481 -0.00481 1.64032 D41 -2.89755 -0.00036 0.00000 -0.00797 -0.00797 -2.90552 D42 -0.29756 -0.00024 0.00000 -0.00204 -0.00204 -0.29960 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.009257 0.001800 NO RMS Displacement 0.002508 0.001200 NO Predicted change in Energy=-1.993312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611206 2.659907 0.088518 2 6 0 -1.367421 1.505373 0.154599 3 6 0 -0.836196 0.317474 0.619217 4 6 0 0.662672 -0.153537 -0.826407 5 6 0 0.581333 0.892080 -1.726222 6 6 0 0.887576 2.188002 -1.356904 7 1 0 -1.036117 3.547767 -0.341190 8 1 0 -2.245725 1.449285 -0.465326 9 1 0 -0.041359 0.755365 -2.593650 10 1 0 1.672794 2.351327 -0.642066 11 1 0 0.750540 2.986905 -2.061563 12 1 0 0.131576 2.838491 0.843827 13 1 0 -1.432167 -0.575625 0.593001 14 1 0 -0.107688 0.347444 1.408195 15 1 0 1.433980 -0.135027 -0.078761 16 1 0 0.354398 -1.137451 -1.127154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381729 0.000000 3 C 2.412314 1.381729 0.000000 4 C 3.221074 2.799220 2.135014 0.000000 5 C 2.800115 2.776915 2.800115 1.381881 0.000000 6 C 2.135014 2.799220 3.221074 2.411392 1.381881 7 H 1.074008 2.127661 3.375966 4.101338 3.403988 8 H 2.108080 1.076508 2.108080 3.340388 3.145250 9 H 3.338567 3.142265 3.338567 2.108296 1.076507 10 H 2.417774 3.254722 3.467337 2.707151 2.120397 11 H 2.565956 3.404713 4.102460 3.375752 2.128233 12 H 1.074295 2.121139 2.709717 3.467561 3.255142 13 H 3.375966 2.127661 1.074008 2.565391 3.403988 14 H 2.709717 2.121139 1.074295 2.416172 3.255142 15 H 3.467337 3.254722 2.417774 1.074353 2.120397 16 H 4.102460 3.404713 2.565956 1.074043 2.128233 6 7 8 9 10 6 C 0.000000 7 H 2.565391 0.000000 8 H 3.340388 2.425323 0.000000 9 H 2.108296 3.722987 3.141739 0.000000 10 H 1.074353 2.976607 4.024886 3.048621 0.000000 11 H 1.074043 2.542910 3.726910 2.426930 1.808171 12 H 2.416172 1.808547 3.048825 4.023129 2.195577 13 H 4.101338 4.246402 2.425323 3.722987 4.442209 14 H 3.467561 3.763562 3.048825 4.023129 3.374794 15 H 2.707151 4.442209 4.024886 3.048621 2.560527 16 H 3.375752 4.950004 3.726910 2.426930 3.760991 11 12 13 14 15 11 H 0.000000 12 H 2.974295 0.000000 13 H 4.950004 3.763562 0.000000 14 H 4.443257 2.565361 1.808547 0.000000 15 H 3.760991 3.374794 2.976607 2.195577 0.000000 16 H 4.247394 4.443257 2.542910 2.974295 1.808171 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178767 1.067627 1.206157 2 6 0 0.414133 1.388300 0.000000 3 6 0 -0.178767 1.067627 -1.206157 4 6 0 -0.178767 -1.067388 -1.205696 5 6 0 0.415124 -1.388615 0.000000 6 6 0 -0.178767 -1.067388 1.205696 7 1 0 0.341948 1.271045 2.123201 8 1 0 1.474717 1.572779 0.000000 9 1 0 1.476417 -1.568959 0.000000 10 1 0 -1.250075 -1.098577 1.280264 11 1 0 0.339917 -1.271864 2.123697 12 1 0 -1.249930 1.096999 1.282680 13 1 0 0.341948 1.271045 -2.123201 14 1 0 -1.249930 1.096999 -1.282680 15 1 0 -1.250075 -1.098577 -1.280264 16 1 0 0.339917 -1.271864 -2.123697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361152 3.7679239 2.3847868 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9311306815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602784597 A.U. after 9 cycles Convg = 0.6984D-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 -0.000471734 0.000089271 -0.000298415 2 6 -0.000107223 0.000286444 0.001218867 3 6 -0.000491943 -0.000121128 -0.000250747 4 6 0.000043056 -0.000297245 -0.000691394 5 6 0.000802202 -0.000011842 0.000287825 6 6 0.000067774 -0.000039893 -0.000749700 7 1 -0.000084657 0.000087666 0.000278004 8 1 0.000509271 -0.000136448 -0.000386360 9 1 -0.000220881 0.000105029 0.000369940 10 1 -0.000235413 -0.000039589 0.000201660 11 1 0.000135572 -0.000054114 -0.000059632 12 1 0.000094776 -0.000185738 -0.000112339 13 1 -0.000087655 0.000056455 0.000285075 14 1 0.000122160 0.000099364 -0.000176931 15 1 -0.000215871 0.000163867 0.000155566 16 1 0.000140568 -0.000002099 -0.000071417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218867 RMS 0.000330615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000389505 RMS 0.000148906 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00541 0.01318 0.01496 0.01798 0.02030 Eigenvalues --- 0.03816 0.03910 0.05138 0.05155 0.05772 Eigenvalues --- 0.06206 0.06271 0.06471 0.06589 0.07409 Eigenvalues --- 0.07731 0.08172 0.08262 0.08317 0.08609 Eigenvalues --- 0.09797 0.10071 0.14943 0.14975 0.15890 Eigenvalues --- 0.15935 0.19219 0.23084 0.36027 0.36030 Eigenvalues --- 0.36030 0.36053 0.36055 0.36058 0.36058 Eigenvalues --- 0.36087 0.36369 0.36612 0.37357 0.38354 Eigenvalues --- 0.39908 0.446111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D26 D11 D30 1 0.21650 0.21650 0.21386 0.21386 0.21374 D15 D27 D12 D28 D13 1 0.21374 0.21111 0.21111 0.21036 0.21036 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07914 0.00282 0.00000 0.00541 2 R2 -0.58679 0.00037 -0.00004 0.01318 3 R3 0.00407 0.00000 0.00046 0.01496 4 R4 0.00338 0.00000 0.00004 0.01798 5 R5 -0.07914 -0.00282 0.00008 0.02030 6 R6 0.00000 0.00000 0.00000 0.03816 7 R7 0.58679 -0.00037 -0.00003 0.03910 8 R8 -0.00407 0.00000 0.00000 0.05138 9 R9 -0.00338 0.00000 0.00000 0.05155 10 R10 -0.07655 0.00278 0.00002 0.05772 11 R11 -0.00338 0.00000 0.00000 0.06206 12 R12 -0.00407 0.00000 0.00001 0.06271 13 R13 0.07655 -0.00278 0.00000 0.06471 14 R14 0.00000 0.00000 0.00000 0.06589 15 R15 0.00338 0.00000 0.00003 0.07409 16 R16 0.00407 0.00000 -0.00006 0.07731 17 A1 0.10889 0.00763 0.00000 0.08172 18 A2 -0.04134 -0.00957 0.00000 0.08262 19 A3 -0.02007 0.00823 -0.00024 0.08317 20 A4 0.03674 0.00875 -0.00003 0.08609 21 A5 0.01020 -0.01162 0.00000 0.09797 22 A6 -0.01993 -0.00104 0.00002 0.10071 23 A7 0.00000 0.00000 0.00000 0.14943 24 A8 -0.00663 0.00376 0.00000 0.14975 25 A9 0.00663 -0.00376 -0.00016 0.15890 26 A10 -0.10889 -0.00763 0.00071 0.15935 27 A11 0.04134 0.00957 0.00000 0.19219 28 A12 0.02007 -0.00823 0.00086 0.23084 29 A13 -0.03674 -0.00875 0.00000 0.36027 30 A14 -0.01020 0.01162 0.00000 0.36030 31 A15 0.01993 0.00104 0.00000 0.36030 32 A16 -0.10791 0.00786 -0.00006 0.36053 33 A17 -0.00968 -0.01215 0.00001 0.36055 34 A18 -0.03797 0.00919 0.00000 0.36058 35 A19 0.02000 0.00800 0.00000 0.36058 36 A20 0.04169 -0.00942 -0.00005 0.36087 37 A21 0.02003 -0.00109 -0.00001 0.36369 38 A22 0.00000 0.00000 -0.00004 0.36612 39 A23 0.00708 0.00395 -0.00040 0.37357 40 A24 -0.00708 -0.00395 0.00000 0.38354 41 A25 0.10791 -0.00786 0.00000 0.39908 42 A26 0.00968 0.01215 -0.00048 0.44611 43 A27 0.03797 -0.00919 0.000001000.00000 44 A28 -0.02000 -0.00800 0.000001000.00000 45 A29 -0.04169 0.00942 0.000001000.00000 46 A30 -0.02003 0.00109 0.000001000.00000 47 D1 0.05509 -0.09793 0.000001000.00000 48 D2 0.05376 -0.09717 0.000001000.00000 49 D3 0.15736 -0.08625 0.000001000.00000 50 D4 0.15604 -0.08550 0.000001000.00000 51 D5 -0.01566 -0.09142 0.000001000.00000 52 D6 -0.01699 -0.09066 0.000001000.00000 53 D7 0.00029 0.20388 0.000001000.00000 54 D8 -0.00036 0.21001 0.000001000.00000 55 D9 0.01326 0.20726 0.000001000.00000 56 D10 -0.01269 0.20773 0.000001000.00000 57 D11 -0.01333 0.21386 0.000001000.00000 58 D12 0.00028 0.21111 0.000001000.00000 59 D13 0.00094 0.21036 0.000001000.00000 60 D14 0.00030 0.21650 0.000001000.00000 61 D15 0.01391 0.21374 0.000001000.00000 62 D16 0.05509 -0.09793 0.000001000.00000 63 D17 0.15736 -0.08625 0.000001000.00000 64 D18 -0.01566 -0.09142 0.000001000.00000 65 D19 0.05376 -0.09717 0.000001000.00000 66 D20 0.15604 -0.08550 0.000001000.00000 67 D21 -0.01699 -0.09066 0.000001000.00000 68 D22 0.00029 0.20388 0.000001000.00000 69 D23 -0.00036 0.21001 0.000001000.00000 70 D24 0.01326 0.20726 0.000001000.00000 71 D25 -0.01269 0.20773 0.000001000.00000 72 D26 -0.01333 0.21386 0.000001000.00000 73 D27 0.00028 0.21111 0.000001000.00000 74 D28 0.00094 0.21036 0.000001000.00000 75 D29 0.00030 0.21650 0.000001000.00000 76 D30 0.01391 0.21374 0.000001000.00000 77 D31 -0.05459 -0.09790 0.000001000.00000 78 D32 -0.05315 -0.09710 0.000001000.00000 79 D33 0.01482 -0.09083 0.000001000.00000 80 D34 0.01626 -0.09003 0.000001000.00000 81 D35 -0.15771 -0.08543 0.000001000.00000 82 D36 -0.15627 -0.08463 0.000001000.00000 83 D37 -0.05459 -0.09790 0.000001000.00000 84 D38 0.01482 -0.09083 0.000001000.00000 85 D39 -0.15771 -0.08543 0.000001000.00000 86 D40 -0.05315 -0.09710 0.000001000.00000 87 D41 0.01626 -0.09003 0.000001000.00000 88 D42 -0.15627 -0.08463 0.000001000.00000 RFO step: Lambda0=5.413351325D-03 Lambda=-2.29493778D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00214660 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 ClnCor: largest displacement from symmetrization is 1.33D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 -0.00017 0.00000 -0.00057 -0.00057 2.61052 R2 4.03459 0.00039 0.00000 0.01075 0.01075 4.04534 R3 2.02958 -0.00001 0.00000 -0.00013 -0.00013 2.02945 R4 2.03012 -0.00004 0.00000 -0.00029 -0.00029 2.02984 R5 2.61109 -0.00017 0.00000 -0.00057 -0.00057 2.61052 R6 2.03431 -0.00019 0.00000 -0.00034 -0.00034 2.03397 R7 4.03459 0.00039 0.00000 0.01075 0.01075 4.04534 R8 2.02958 -0.00001 0.00000 -0.00013 -0.00013 2.02945 R9 2.03012 -0.00004 0.00000 -0.00029 -0.00029 2.02984 R10 2.61138 -0.00020 0.00000 -0.00058 -0.00058 2.61080 R11 2.03023 -0.00004 0.00000 -0.00023 -0.00023 2.03000 R12 2.02965 -0.00002 0.00000 -0.00015 -0.00015 2.02949 R13 2.61138 -0.00020 0.00000 -0.00058 -0.00058 2.61080 R14 2.03430 -0.00018 0.00000 -0.00028 -0.00028 2.03402 R15 2.03023 -0.00004 0.00000 -0.00023 -0.00023 2.03000 R16 2.02965 -0.00002 0.00000 -0.00015 -0.00015 2.02949 A1 1.80482 0.00001 0.00000 -0.00212 -0.00212 1.80270 A2 2.08674 0.00000 0.00000 0.00154 0.00154 2.08828 A3 2.07566 -0.00005 0.00000 -0.00016 -0.00016 2.07549 A4 1.76154 0.00020 0.00000 -0.00011 -0.00011 1.76143 A5 1.59816 -0.00016 0.00000 -0.00254 -0.00254 1.59561 A6 2.00140 0.00002 0.00000 0.00102 0.00102 2.00242 A7 2.12236 0.00035 0.00000 0.00193 0.00193 2.12429 A8 2.05164 -0.00021 0.00000 -0.00108 -0.00108 2.05056 A9 2.05164 -0.00021 0.00000 -0.00108 -0.00108 2.05056 A10 1.80482 0.00001 0.00000 -0.00212 -0.00212 1.80270 A11 2.08674 0.00000 0.00000 0.00154 0.00154 2.08828 A12 2.07566 -0.00005 0.00000 -0.00016 -0.00016 2.07549 A13 1.76154 0.00020 0.00000 -0.00011 -0.00011 1.76143 A14 1.59816 -0.00016 0.00000 -0.00254 -0.00254 1.59561 A15 2.00140 0.00002 0.00000 0.00102 0.00102 2.00242 A16 1.80559 -0.00001 0.00000 -0.00237 -0.00237 1.80323 A17 1.59982 -0.00023 0.00000 -0.00310 -0.00310 1.59672 A18 1.76216 0.00016 0.00000 -0.00047 -0.00047 1.76169 A19 2.07414 -0.00002 0.00000 0.00044 0.00043 2.07458 A20 2.08741 0.00002 0.00000 0.00138 0.00138 2.08879 A21 2.00062 0.00004 0.00000 0.00121 0.00120 2.00182 A22 2.12061 0.00039 0.00000 0.00233 0.00233 2.12293 A23 2.05177 -0.00021 0.00000 -0.00101 -0.00101 2.05076 A24 2.05177 -0.00021 0.00000 -0.00101 -0.00101 2.05076 A25 1.80559 -0.00001 0.00000 -0.00237 -0.00237 1.80323 A26 1.59982 -0.00023 0.00000 -0.00310 -0.00310 1.59672 A27 1.76216 0.00016 0.00000 -0.00047 -0.00047 1.76169 A28 2.07414 -0.00002 0.00000 0.00044 0.00043 2.07458 A29 2.08741 0.00002 0.00000 0.00138 0.00138 2.08879 A30 2.00062 0.00004 0.00000 0.00121 0.00120 2.00182 D1 1.12959 -0.00022 0.00000 0.00351 0.00351 1.13310 D2 -1.64520 0.00003 0.00000 0.00445 0.00446 -1.64075 D3 3.06789 0.00004 0.00000 0.00261 0.00261 3.07050 D4 0.29309 0.00029 0.00000 0.00356 0.00356 0.29665 D5 -0.60582 -0.00002 0.00000 0.00785 0.00785 -0.59796 D6 2.90257 0.00023 0.00000 0.00880 0.00880 2.91137 D7 0.00086 -0.00001 0.00000 -0.00017 -0.00017 0.00069 D8 -2.09715 0.00008 0.00000 0.00069 0.00068 -2.09646 D9 2.17047 0.00007 0.00000 0.00021 0.00021 2.17068 D10 -2.16744 -0.00010 0.00000 -0.00098 -0.00098 -2.16842 D11 2.01774 -0.00001 0.00000 -0.00012 -0.00013 2.01761 D12 0.00216 -0.00002 0.00000 -0.00060 -0.00060 0.00157 D13 2.09982 -0.00011 0.00000 -0.00144 -0.00144 2.09838 D14 0.00181 -0.00002 0.00000 -0.00058 -0.00058 0.00123 D15 -2.01376 -0.00003 0.00000 -0.00105 -0.00105 -2.01481 D16 -1.12959 0.00022 0.00000 -0.00351 -0.00351 -1.13310 D17 -3.06789 -0.00004 0.00000 -0.00261 -0.00261 -3.07050 D18 0.60582 0.00002 0.00000 -0.00785 -0.00785 0.59796 D19 1.64520 -0.00003 0.00000 -0.00445 -0.00446 1.64075 D20 -0.29309 -0.00029 0.00000 -0.00356 -0.00356 -0.29665 D21 -2.90257 -0.00023 0.00000 -0.00880 -0.00880 -2.91137 D22 -0.00086 0.00001 0.00000 0.00017 0.00017 -0.00069 D23 2.09715 -0.00008 0.00000 -0.00069 -0.00068 2.09646 D24 -2.17047 -0.00007 0.00000 -0.00021 -0.00021 -2.17068 D25 2.16744 0.00010 0.00000 0.00098 0.00098 2.16842 D26 -2.01774 0.00001 0.00000 0.00012 0.00013 -2.01761 D27 -0.00216 0.00002 0.00000 0.00060 0.00060 -0.00157 D28 -2.09982 0.00011 0.00000 0.00144 0.00144 -2.09838 D29 -0.00181 0.00002 0.00000 0.00058 0.00058 -0.00123 D30 2.01376 0.00003 0.00000 0.00105 0.00105 2.01481 D31 1.12996 -0.00019 0.00000 0.00351 0.00351 1.13347 D32 -1.64032 -0.00005 0.00000 0.00282 0.00283 -1.63749 D33 -0.60739 0.00009 0.00000 0.00846 0.00847 -0.59892 D34 2.90552 0.00024 0.00000 0.00778 0.00778 2.91330 D35 3.06988 0.00000 0.00000 0.00192 0.00192 3.07180 D36 0.29960 0.00015 0.00000 0.00124 0.00124 0.30084 D37 -1.12996 0.00019 0.00000 -0.00351 -0.00351 -1.13347 D38 0.60739 -0.00009 0.00000 -0.00846 -0.00847 0.59892 D39 -3.06988 0.00000 0.00000 -0.00192 -0.00192 -3.07180 D40 1.64032 0.00005 0.00000 -0.00282 -0.00283 1.63749 D41 -2.90552 -0.00024 0.00000 -0.00778 -0.00778 -2.91330 D42 -0.29960 -0.00015 0.00000 -0.00124 -0.00124 -0.30084 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.008044 0.001800 NO RMS Displacement 0.002146 0.001200 NO Predicted change in Energy=-1.148216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613083 2.660895 0.090332 2 6 0 -1.367331 1.505326 0.154427 3 6 0 -0.838144 0.317713 0.621201 4 6 0 0.664612 -0.154693 -0.828341 5 6 0 0.581089 0.892138 -1.726070 6 6 0 0.889613 2.187849 -1.359064 7 1 0 -1.037408 3.549152 -0.338960 8 1 0 -2.242437 1.448005 -0.469582 9 1 0 -0.044784 0.756260 -2.591152 10 1 0 1.672481 2.351227 -0.641852 11 1 0 0.752264 2.987009 -2.063247 12 1 0 0.131550 2.837583 0.844047 13 1 0 -1.433595 -0.575665 0.595554 14 1 0 -0.107540 0.348347 1.408005 15 1 0 1.433699 -0.134790 -0.078623 16 1 0 0.356004 -1.138575 -1.128560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381427 0.000000 3 C 2.413085 1.381427 0.000000 4 C 3.225523 2.801836 2.140704 0.000000 5 C 2.802475 2.776438 2.802475 1.381574 0.000000 6 C 2.140704 2.801836 3.225523 2.412425 1.381574 7 H 1.073938 2.128263 3.376953 4.105464 3.406367 8 H 2.106989 1.076329 2.106989 3.338904 3.140071 9 H 3.337807 3.138221 3.337807 2.107269 1.076358 10 H 2.419873 3.254238 3.468965 2.707436 2.120284 11 H 2.570686 3.406779 4.106190 3.376827 2.128726 12 H 1.074143 2.120644 2.709191 3.469114 3.254588 13 H 3.376953 2.128263 1.073938 2.570441 3.406367 14 H 2.709191 2.120644 1.074143 2.418783 3.254588 15 H 3.468965 3.254238 2.419873 1.074229 2.120284 16 H 4.106190 3.406779 2.570686 1.073962 2.128726 6 7 8 9 10 6 C 0.000000 7 H 2.570441 0.000000 8 H 3.338904 2.425691 0.000000 9 H 2.107269 3.722622 3.131972 0.000000 10 H 1.074229 2.978299 4.021451 3.048391 0.000000 11 H 1.073962 2.547960 3.725122 2.426975 1.808695 12 H 2.418783 1.808949 3.048338 4.020397 2.195201 13 H 4.105464 4.247869 2.425691 3.722622 4.443600 14 H 3.469114 3.763202 3.048338 4.020397 3.373710 15 H 2.707436 4.443600 4.021451 3.048391 2.560181 16 H 3.376827 4.953771 3.725122 2.426975 3.761477 11 12 13 14 15 11 H 0.000000 12 H 2.976570 0.000000 13 H 4.953771 3.763202 0.000000 14 H 4.444253 2.563495 1.808949 0.000000 15 H 3.761477 3.373710 2.978299 2.195201 0.000000 16 H 4.248659 4.444253 2.547960 2.976570 1.808695 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178764 1.070426 1.206542 2 6 0 0.414256 1.388109 0.000000 3 6 0 -0.178764 1.070426 -1.206542 4 6 0 -0.178764 -1.070278 -1.206212 5 6 0 0.415073 -1.388329 0.000000 6 6 0 -0.178764 -1.070278 1.206212 7 1 0 0.341221 1.273772 2.123934 8 1 0 1.475574 1.567239 0.000000 9 1 0 1.476877 -1.564732 0.000000 10 1 0 -1.250088 -1.098132 1.280090 11 1 0 0.339769 -1.274188 2.124329 12 1 0 -1.249940 1.097068 1.281748 13 1 0 0.341221 1.273772 -2.123934 14 1 0 -1.249940 1.097068 -1.281748 15 1 0 -1.250088 -1.098132 -1.280090 16 1 0 0.339769 -1.274188 -2.124329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5336048 3.7602730 2.3811059 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8380590240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602797391 A.U. after 8 cycles Convg = 0.7064D-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 -0.000027174 -0.000214947 -0.000423321 2 6 -0.000256280 0.000230436 0.000908464 3 6 -0.000005140 0.000014462 -0.000475296 4 6 -0.000238116 0.000087730 -0.000213959 5 6 0.000677944 -0.000050637 0.000063911 6 6 -0.000258644 -0.000125994 -0.000165538 7 1 -0.000083907 0.000021213 0.000195037 8 1 0.000165849 -0.000064137 -0.000212779 9 1 -0.000088327 0.000032023 0.000103897 10 1 -0.000042303 -0.000002265 0.000065684 11 1 0.000090371 -0.000087818 -0.000063027 12 1 0.000037223 -0.000026776 0.000041602 13 1 -0.000078286 0.000079736 0.000181778 14 1 0.000043133 0.000034750 0.000027662 15 1 -0.000038461 0.000037732 0.000056623 16 1 0.000102119 0.000034493 -0.000090738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908464 RMS 0.000220328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000250545 RMS 0.000092430 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00541 0.01305 0.01679 0.01797 0.02369 Eigenvalues --- 0.03818 0.03894 0.05129 0.05161 0.05772 Eigenvalues --- 0.06221 0.06260 0.06455 0.06581 0.07387 Eigenvalues --- 0.07718 0.08146 0.08166 0.08261 0.08612 Eigenvalues --- 0.09777 0.10105 0.14950 0.14976 0.15116 Eigenvalues --- 0.15856 0.19212 0.22606 0.36027 0.36030 Eigenvalues --- 0.36030 0.36048 0.36055 0.36058 0.36058 Eigenvalues --- 0.36086 0.36369 0.36618 0.37273 0.38359 Eigenvalues --- 0.39916 0.445641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D26 D11 D30 1 0.21657 0.21657 0.21392 0.21392 0.21380 D15 D27 D12 D28 D13 1 0.21380 0.21115 0.21115 0.21038 0.21038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07916 0.00282 0.00000 0.00541 2 R2 -0.58675 0.00038 -0.00004 0.01305 3 R3 0.00407 0.00000 0.00006 0.01679 4 R4 0.00338 0.00000 -0.00001 0.01797 5 R5 -0.07916 -0.00282 -0.00002 0.02369 6 R6 0.00000 0.00000 0.00000 0.03818 7 R7 0.58675 -0.00038 -0.00003 0.03894 8 R8 -0.00407 0.00000 0.00000 0.05129 9 R9 -0.00338 0.00000 0.00000 0.05161 10 R10 -0.07658 0.00277 0.00001 0.05772 11 R11 -0.00338 0.00000 0.00000 0.06221 12 R12 -0.00407 0.00000 0.00001 0.06260 13 R13 0.07658 -0.00277 0.00000 0.06455 14 R14 0.00000 0.00000 0.00000 0.06581 15 R15 0.00338 0.00000 0.00001 0.07387 16 R16 0.00407 0.00000 -0.00004 0.07718 17 A1 0.10891 0.00764 -0.00014 0.08146 18 A2 -0.04113 -0.00959 0.00000 0.08166 19 A3 -0.01967 0.00827 0.00000 0.08261 20 A4 0.03662 0.00877 -0.00001 0.08612 21 A5 0.01020 -0.01165 0.00000 0.09777 22 A6 -0.01972 -0.00104 -0.00003 0.10105 23 A7 0.00000 0.00000 0.00000 0.14950 24 A8 -0.00664 0.00376 0.00000 0.14976 25 A9 0.00664 -0.00376 0.00064 0.15116 26 A10 -0.10891 -0.00764 0.00001 0.15856 27 A11 0.04113 0.00959 0.00000 0.19212 28 A12 0.01967 -0.00827 0.00015 0.22606 29 A13 -0.03662 -0.00877 -0.00003 0.36027 30 A14 -0.01020 0.01165 0.00000 0.36030 31 A15 0.01972 0.00104 0.00000 0.36030 32 A16 -0.10793 0.00786 0.00008 0.36048 33 A17 -0.00963 -0.01218 -0.00003 0.36055 34 A18 -0.03787 0.00922 0.00000 0.36058 35 A19 0.01952 0.00805 0.00000 0.36058 36 A20 0.04140 -0.00944 -0.00003 0.36086 37 A21 0.01976 -0.00109 0.00002 0.36369 38 A22 0.00000 0.00000 0.00005 0.36618 39 A23 0.00710 0.00393 -0.00009 0.37273 40 A24 -0.00710 -0.00393 0.00000 0.38359 41 A25 0.10793 -0.00786 0.00000 0.39916 42 A26 0.00963 0.01218 -0.00052 0.44564 43 A27 0.03787 -0.00922 0.000001000.00000 44 A28 -0.01952 -0.00805 0.000001000.00000 45 A29 -0.04140 0.00944 0.000001000.00000 46 A30 -0.01976 0.00109 0.000001000.00000 47 D1 0.05506 -0.09791 0.000001000.00000 48 D2 0.05373 -0.09716 0.000001000.00000 49 D3 0.15749 -0.08617 0.000001000.00000 50 D4 0.15616 -0.08542 0.000001000.00000 51 D5 -0.01571 -0.09135 0.000001000.00000 52 D6 -0.01704 -0.09060 0.000001000.00000 53 D7 0.00029 0.20386 0.000001000.00000 54 D8 -0.00024 0.21004 0.000001000.00000 55 D9 0.01326 0.20728 0.000001000.00000 56 D10 -0.01269 0.20773 0.000001000.00000 57 D11 -0.01323 0.21392 0.000001000.00000 58 D12 0.00028 0.21115 0.000001000.00000 59 D13 0.00084 0.21038 0.000001000.00000 60 D14 0.00031 0.21657 0.000001000.00000 61 D15 0.01381 0.21380 0.000001000.00000 62 D16 0.05506 -0.09791 0.000001000.00000 63 D17 0.15749 -0.08617 0.000001000.00000 64 D18 -0.01571 -0.09135 0.000001000.00000 65 D19 0.05373 -0.09716 0.000001000.00000 66 D20 0.15616 -0.08542 0.000001000.00000 67 D21 -0.01704 -0.09060 0.000001000.00000 68 D22 0.00029 0.20386 0.000001000.00000 69 D23 -0.00024 0.21004 0.000001000.00000 70 D24 0.01326 0.20728 0.000001000.00000 71 D25 -0.01269 0.20773 0.000001000.00000 72 D26 -0.01323 0.21392 0.000001000.00000 73 D27 0.00028 0.21115 0.000001000.00000 74 D28 0.00084 0.21038 0.000001000.00000 75 D29 0.00031 0.21657 0.000001000.00000 76 D30 0.01381 0.21380 0.000001000.00000 77 D31 -0.05455 -0.09787 0.000001000.00000 78 D32 -0.05312 -0.09707 0.000001000.00000 79 D33 0.01491 -0.09074 0.000001000.00000 80 D34 0.01634 -0.08995 0.000001000.00000 81 D35 -0.15784 -0.08534 0.000001000.00000 82 D36 -0.15640 -0.08455 0.000001000.00000 83 D37 -0.05455 -0.09787 0.000001000.00000 84 D38 0.01491 -0.09074 0.000001000.00000 85 D39 -0.15784 -0.08534 0.000001000.00000 86 D40 -0.05312 -0.09707 0.000001000.00000 87 D41 0.01634 -0.08995 0.000001000.00000 88 D42 -0.15640 -0.08455 0.000001000.00000 RFO step: Lambda0=5.411272435D-03 Lambda=-4.10972202D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070602 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 2.11D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 -0.00018 0.00000 -0.00024 -0.00024 2.61028 R2 4.04534 0.00016 0.00000 0.00144 0.00144 4.04678 R3 2.02945 -0.00003 0.00000 -0.00008 -0.00008 2.02937 R4 2.02984 0.00005 0.00000 0.00015 0.00015 2.02999 R5 2.61052 -0.00018 0.00000 -0.00024 -0.00024 2.61028 R6 2.03397 -0.00001 0.00000 0.00016 0.00016 2.03412 R7 4.04534 0.00016 0.00000 0.00144 0.00144 4.04678 R8 2.02945 -0.00003 0.00000 -0.00008 -0.00008 2.02937 R9 2.02984 0.00005 0.00000 0.00015 0.00015 2.02999 R10 2.61080 -0.00025 0.00000 -0.00041 -0.00041 2.61039 R11 2.03000 0.00001 0.00000 0.00005 0.00005 2.03004 R12 2.02949 -0.00004 0.00000 -0.00010 -0.00010 2.02940 R13 2.61080 -0.00025 0.00000 -0.00041 -0.00041 2.61039 R14 2.03402 -0.00004 0.00000 0.00008 0.00008 2.03411 R15 2.03000 0.00001 0.00000 0.00005 0.00005 2.03004 R16 2.02949 -0.00004 0.00000 -0.00010 -0.00010 2.02940 A1 1.80270 0.00009 0.00000 0.00051 0.00051 1.80321 A2 2.08828 -0.00006 0.00000 -0.00006 -0.00006 2.08822 A3 2.07549 -0.00002 0.00000 -0.00017 -0.00017 2.07532 A4 1.76143 0.00015 0.00000 0.00080 0.00080 1.76222 A5 1.59561 -0.00009 0.00000 -0.00079 -0.00079 1.59482 A6 2.00242 0.00000 0.00000 -0.00006 -0.00006 2.00236 A7 2.12429 -0.00001 0.00000 -0.00042 -0.00042 2.12387 A8 2.05056 -0.00002 0.00000 -0.00009 -0.00009 2.05047 A9 2.05056 -0.00002 0.00000 -0.00009 -0.00009 2.05047 A10 1.80270 0.00009 0.00000 0.00051 0.00051 1.80321 A11 2.08828 -0.00006 0.00000 -0.00006 -0.00006 2.08822 A12 2.07549 -0.00002 0.00000 -0.00017 -0.00017 2.07532 A13 1.76143 0.00015 0.00000 0.00080 0.00080 1.76222 A14 1.59561 -0.00009 0.00000 -0.00079 -0.00079 1.59482 A15 2.00242 0.00000 0.00000 -0.00006 -0.00006 2.00236 A16 1.80323 0.00008 0.00000 0.00033 0.00033 1.80355 A17 1.59672 -0.00014 0.00000 -0.00114 -0.00114 1.59558 A18 1.76169 0.00012 0.00000 0.00058 0.00058 1.76227 A19 2.07458 -0.00001 0.00000 0.00012 0.00012 2.07470 A20 2.08879 -0.00005 0.00000 -0.00022 -0.00022 2.08857 A21 2.00182 0.00003 0.00000 0.00020 0.00020 2.00202 A22 2.12293 0.00004 0.00000 0.00017 0.00017 2.12310 A23 2.05076 -0.00004 0.00000 -0.00020 -0.00020 2.05056 A24 2.05076 -0.00004 0.00000 -0.00020 -0.00020 2.05056 A25 1.80323 0.00008 0.00000 0.00033 0.00033 1.80355 A26 1.59672 -0.00014 0.00000 -0.00114 -0.00114 1.59558 A27 1.76169 0.00012 0.00000 0.00058 0.00058 1.76227 A28 2.07458 -0.00001 0.00000 0.00012 0.00012 2.07470 A29 2.08879 -0.00005 0.00000 -0.00022 -0.00022 2.08857 A30 2.00182 0.00003 0.00000 0.00020 0.00020 2.00202 D1 1.13310 -0.00019 0.00000 -0.00070 -0.00070 1.13240 D2 -1.64075 -0.00001 0.00000 0.00116 0.00116 -1.63959 D3 3.07050 0.00002 0.00000 0.00062 0.00062 3.07112 D4 0.29665 0.00021 0.00000 0.00248 0.00248 0.29913 D5 -0.59796 -0.00013 0.00000 -0.00001 -0.00001 -0.59797 D6 2.91137 0.00005 0.00000 0.00185 0.00185 2.91322 D7 0.00069 -0.00002 0.00000 -0.00031 -0.00031 0.00037 D8 -2.09646 0.00002 0.00000 -0.00016 -0.00016 -2.09663 D9 2.17068 0.00001 0.00000 -0.00019 -0.00019 2.17049 D10 -2.16842 -0.00005 0.00000 -0.00078 -0.00078 -2.16920 D11 2.01761 -0.00001 0.00000 -0.00063 -0.00063 2.01698 D12 0.00157 -0.00002 0.00000 -0.00065 -0.00065 0.00091 D13 2.09838 -0.00005 0.00000 -0.00064 -0.00064 2.09775 D14 0.00123 -0.00001 0.00000 -0.00049 -0.00049 0.00075 D15 -2.01481 -0.00002 0.00000 -0.00051 -0.00051 -2.01532 D16 -1.13310 0.00019 0.00000 0.00070 0.00070 -1.13240 D17 -3.07050 -0.00002 0.00000 -0.00062 -0.00062 -3.07112 D18 0.59796 0.00013 0.00000 0.00001 0.00001 0.59797 D19 1.64075 0.00001 0.00000 -0.00116 -0.00116 1.63959 D20 -0.29665 -0.00021 0.00000 -0.00248 -0.00248 -0.29913 D21 -2.91137 -0.00005 0.00000 -0.00185 -0.00185 -2.91322 D22 -0.00069 0.00002 0.00000 0.00031 0.00031 -0.00037 D23 2.09646 -0.00002 0.00000 0.00017 0.00016 2.09663 D24 -2.17068 -0.00001 0.00000 0.00019 0.00019 -2.17049 D25 2.16842 0.00005 0.00000 0.00078 0.00078 2.16920 D26 -2.01761 0.00001 0.00000 0.00063 0.00063 -2.01698 D27 -0.00157 0.00002 0.00000 0.00065 0.00065 -0.00091 D28 -2.09838 0.00005 0.00000 0.00064 0.00064 -2.09775 D29 -0.00123 0.00001 0.00000 0.00049 0.00049 -0.00075 D30 2.01481 0.00002 0.00000 0.00051 0.00051 2.01532 D31 1.13347 -0.00017 0.00000 -0.00091 -0.00091 1.13256 D32 -1.63749 -0.00006 0.00000 -0.00018 -0.00018 -1.63768 D33 -0.59892 -0.00005 0.00000 0.00020 0.00020 -0.59872 D34 2.91330 0.00006 0.00000 0.00093 0.00093 2.91423 D35 3.07180 0.00001 0.00000 -0.00007 -0.00007 3.07174 D36 0.30084 0.00012 0.00000 0.00066 0.00066 0.30151 D37 -1.13347 0.00017 0.00000 0.00091 0.00091 -1.13256 D38 0.59892 0.00005 0.00000 -0.00020 -0.00020 0.59872 D39 -3.07180 -0.00001 0.00000 0.00007 0.00007 -3.07174 D40 1.63749 0.00006 0.00000 0.00018 0.00018 1.63768 D41 -2.91330 -0.00006 0.00000 -0.00093 -0.00093 -2.91423 D42 -0.30084 -0.00012 0.00000 -0.00066 -0.00066 -0.30151 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.002312 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-2.054912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613404 2.660715 0.090556 2 6 0 -1.367983 1.505539 0.155093 3 6 0 -0.838418 0.318026 0.621313 4 6 0 0.664783 -0.154679 -0.828793 5 6 0 0.581878 0.891974 -1.726456 6 6 0 0.889759 2.187612 -1.359459 7 1 0 -1.037967 3.549291 -0.337736 8 1 0 -2.242694 1.448026 -0.469596 9 1 0 -0.043833 0.756045 -2.591702 10 1 0 1.671852 2.351403 -0.641460 11 1 0 0.752704 2.986438 -2.064001 12 1 0 0.131917 2.836858 0.843832 13 1 0 -1.434120 -0.575164 0.596695 14 1 0 -0.107057 0.348832 1.407516 15 1 0 1.433066 -0.134664 -0.078219 16 1 0 0.356509 -1.138471 -1.129467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381299 0.000000 3 C 2.412576 1.381299 0.000000 4 C 3.225741 2.802943 2.141464 0.000000 5 C 2.803333 2.778245 2.803333 1.381360 0.000000 6 C 2.141464 2.802943 3.225741 2.412167 1.381360 7 H 1.073897 2.128077 3.376487 4.106079 3.407899 8 H 2.106887 1.076412 2.106887 3.339327 3.141194 9 H 3.338666 3.140063 3.338666 2.106989 1.076403 10 H 2.419486 3.254317 3.468525 2.707347 2.120187 11 H 2.571860 3.408043 4.106459 3.376401 2.128355 12 H 1.074222 2.120488 2.708427 3.468560 3.254446 13 H 3.376487 2.128077 1.073897 2.571811 3.407899 14 H 2.708427 2.120488 1.074222 2.418747 3.254446 15 H 3.468525 3.254317 2.419486 1.074253 2.120187 16 H 4.106459 3.408043 2.571860 1.073911 2.128355 6 7 8 9 10 6 C 0.000000 7 H 2.571811 0.000000 8 H 3.339327 2.425710 0.000000 9 H 2.106989 3.724364 3.133235 0.000000 10 H 1.074253 2.978305 4.021106 3.048309 0.000000 11 H 1.073911 2.550157 3.725755 2.426437 1.808791 12 H 2.418747 1.808948 3.048397 4.020394 2.193891 13 H 4.106079 4.247496 2.425710 3.724364 4.443521 14 H 3.468560 3.762371 3.048397 4.020394 3.372404 15 H 2.707347 4.443521 4.021106 3.048309 2.560232 16 H 3.376401 4.954444 3.725755 2.426437 3.761316 11 12 13 14 15 11 H 0.000000 12 H 2.977120 0.000000 13 H 4.954444 3.762371 0.000000 14 H 4.443826 2.562249 1.808948 0.000000 15 H 3.761316 3.372404 2.978305 2.193891 0.000000 16 H 4.247964 4.443826 2.550157 2.977120 1.808791 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178653 1.070780 1.206288 2 6 0 0.414272 1.389050 0.000000 3 6 0 -0.178653 1.070780 -1.206288 4 6 0 -0.178653 -1.070684 -1.206083 5 6 0 0.414701 -1.389195 0.000000 6 6 0 -0.178653 -1.070684 1.206083 7 1 0 0.340781 1.275013 2.123748 8 1 0 1.475815 1.567347 0.000000 9 1 0 1.476503 -1.565888 0.000000 10 1 0 -1.250021 -1.097314 1.280116 11 1 0 0.339945 -1.275144 2.123982 12 1 0 -1.249954 1.096576 1.281125 13 1 0 0.340781 1.275013 -2.123748 14 1 0 -1.249954 1.096576 -1.281125 15 1 0 -1.250021 -1.097314 -1.280116 16 1 0 0.339945 -1.275144 -2.123982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350832 3.7574139 2.3802209 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8238489630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602800331 A.U. after 8 cycles Convg = 0.7204D-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 0.000077602 -0.000043758 -0.000334627 2 6 -0.000147707 0.000129254 0.000507887 3 6 0.000070446 -0.000118263 -0.000317747 4 6 -0.000210494 -0.000047018 -0.000015406 5 6 0.000347619 -0.000030016 0.000014888 6 6 -0.000198948 0.000073194 -0.000042641 7 1 -0.000043937 0.000049204 0.000122048 8 1 0.000137511 -0.000031591 -0.000081142 9 1 -0.000024390 0.000021550 0.000084778 10 1 -0.000026858 -0.000005093 0.000003037 11 1 0.000077724 -0.000024122 -0.000047178 12 1 -0.000034723 -0.000017230 0.000018757 13 1 -0.000047076 0.000016518 0.000129454 14 1 -0.000030229 0.000029566 0.000008155 15 1 -0.000025344 0.000010674 -0.000000535 16 1 0.000078805 -0.000012868 -0.000049727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507887 RMS 0.000132910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123823 RMS 0.000048563 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00541 0.01208 0.01675 0.01799 0.02878 Eigenvalues --- 0.03762 0.03816 0.05127 0.05162 0.05613 Eigenvalues --- 0.06223 0.06242 0.06455 0.06580 0.07359 Eigenvalues --- 0.07390 0.07752 0.08167 0.08264 0.08615 Eigenvalues --- 0.09781 0.10120 0.10895 0.14944 0.14968 Eigenvalues --- 0.15864 0.19215 0.22032 0.36022 0.36030 Eigenvalues --- 0.36030 0.36053 0.36058 0.36058 0.36076 Eigenvalues --- 0.36085 0.36370 0.36626 0.37059 0.38360 Eigenvalues --- 0.39915 0.445161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D26 D11 D30 1 0.21659 0.21659 0.21393 0.21393 0.21381 D15 D27 D12 D28 D13 1 0.21381 0.21115 0.21115 0.21042 0.21042 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07915 0.00282 0.00000 0.00541 2 R2 -0.58676 0.00040 0.00013 0.01208 3 R3 0.00407 0.00000 0.00012 0.01675 4 R4 0.00338 0.00000 -0.00003 0.01799 5 R5 -0.07915 -0.00282 0.00000 0.02878 6 R6 0.00000 0.00000 -0.00008 0.03762 7 R7 0.58676 -0.00040 0.00000 0.03816 8 R8 -0.00407 0.00000 0.00000 0.05127 9 R9 -0.00338 0.00000 0.00000 0.05162 10 R10 -0.07659 0.00277 -0.00014 0.05613 11 R11 -0.00338 0.00000 0.00000 0.06223 12 R12 -0.00407 0.00000 -0.00002 0.06242 13 R13 0.07659 -0.00277 0.00000 0.06455 14 R14 0.00000 0.00000 0.00000 0.06580 15 R15 0.00338 0.00000 -0.00015 0.07359 16 R16 0.00407 0.00000 -0.00006 0.07390 17 A1 0.10892 0.00764 0.00003 0.07752 18 A2 -0.04123 -0.00957 0.00000 0.08167 19 A3 -0.01966 0.00825 0.00000 0.08264 20 A4 0.03661 0.00876 0.00001 0.08615 21 A5 0.01023 -0.01165 0.00000 0.09781 22 A6 -0.01973 -0.00104 -0.00005 0.10120 23 A7 0.00000 0.00000 0.00027 0.10895 24 A8 -0.00661 0.00378 0.00000 0.14944 25 A9 0.00661 -0.00378 0.00000 0.14968 26 A10 -0.10892 -0.00764 0.00000 0.15864 27 A11 0.04123 0.00957 0.00000 0.19215 28 A12 0.01966 -0.00825 0.00018 0.22032 29 A13 -0.03661 -0.00876 -0.00001 0.36022 30 A14 -0.01023 0.01165 0.00000 0.36030 31 A15 0.01973 0.00104 0.00000 0.36030 32 A16 -0.10795 0.00784 -0.00001 0.36053 33 A17 -0.00962 -0.01218 0.00000 0.36058 34 A18 -0.03787 0.00921 0.00000 0.36058 35 A19 0.01946 0.00805 -0.00003 0.36076 36 A20 0.04146 -0.00941 0.00001 0.36085 37 A21 0.01973 -0.00109 -0.00001 0.36370 38 A22 0.00000 0.00000 -0.00001 0.36626 39 A23 0.00709 0.00393 -0.00011 0.37059 40 A24 -0.00709 -0.00393 0.00000 0.38360 41 A25 0.10795 -0.00784 0.00000 0.39915 42 A26 0.00962 0.01218 -0.00002 0.44516 43 A27 0.03787 -0.00921 0.000001000.00000 44 A28 -0.01946 -0.00805 0.000001000.00000 45 A29 -0.04146 0.00941 0.000001000.00000 46 A30 -0.01973 0.00109 0.000001000.00000 47 D1 0.05506 -0.09788 0.000001000.00000 48 D2 0.05372 -0.09712 0.000001000.00000 49 D3 0.15747 -0.08615 0.000001000.00000 50 D4 0.15613 -0.08538 0.000001000.00000 51 D5 -0.01570 -0.09131 0.000001000.00000 52 D6 -0.01704 -0.09055 0.000001000.00000 53 D7 0.00030 0.20392 0.000001000.00000 54 D8 -0.00018 0.21009 0.000001000.00000 55 D9 0.01334 0.20731 0.000001000.00000 56 D10 -0.01277 0.20776 0.000001000.00000 57 D11 -0.01324 0.21393 0.000001000.00000 58 D12 0.00027 0.21115 0.000001000.00000 59 D13 0.00079 0.21042 0.000001000.00000 60 D14 0.00032 0.21659 0.000001000.00000 61 D15 0.01383 0.21381 0.000001000.00000 62 D16 0.05506 -0.09788 0.000001000.00000 63 D17 0.15747 -0.08615 0.000001000.00000 64 D18 -0.01570 -0.09131 0.000001000.00000 65 D19 0.05372 -0.09712 0.000001000.00000 66 D20 0.15613 -0.08538 0.000001000.00000 67 D21 -0.01704 -0.09055 0.000001000.00000 68 D22 0.00030 0.20392 0.000001000.00000 69 D23 -0.00018 0.21009 0.000001000.00000 70 D24 0.01334 0.20731 0.000001000.00000 71 D25 -0.01277 0.20776 0.000001000.00000 72 D26 -0.01324 0.21393 0.000001000.00000 73 D27 0.00027 0.21115 0.000001000.00000 74 D28 0.00079 0.21042 0.000001000.00000 75 D29 0.00032 0.21659 0.000001000.00000 76 D30 0.01383 0.21381 0.000001000.00000 77 D31 -0.05454 -0.09782 0.000001000.00000 78 D32 -0.05310 -0.09702 0.000001000.00000 79 D33 0.01493 -0.09067 0.000001000.00000 80 D34 0.01636 -0.08988 0.000001000.00000 81 D35 -0.15782 -0.08531 0.000001000.00000 82 D36 -0.15638 -0.08451 0.000001000.00000 83 D37 -0.05454 -0.09782 0.000001000.00000 84 D38 0.01493 -0.09067 0.000001000.00000 85 D39 -0.15782 -0.08531 0.000001000.00000 86 D40 -0.05310 -0.09702 0.000001000.00000 87 D41 0.01636 -0.08988 0.000001000.00000 88 D42 -0.15638 -0.08451 0.000001000.00000 RFO step: Lambda0=5.407945719D-03 Lambda=-4.04638147D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098219 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 2.47D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00000 0.00000 0.00039 0.00039 2.61067 R2 4.04678 0.00003 0.00000 -0.00132 -0.00132 4.04546 R3 2.02937 0.00001 0.00000 0.00008 0.00008 2.02945 R4 2.02999 -0.00001 0.00000 -0.00004 -0.00004 2.02994 R5 2.61028 0.00000 0.00000 0.00039 0.00039 2.61067 R6 2.03412 -0.00006 0.00000 -0.00011 -0.00011 2.03401 R7 4.04678 0.00003 0.00000 -0.00132 -0.00132 4.04546 R8 2.02937 0.00001 0.00000 0.00008 0.00008 2.02945 R9 2.02999 -0.00001 0.00000 -0.00004 -0.00004 2.02994 R10 2.61039 -0.00001 0.00000 0.00035 0.00035 2.61074 R11 2.03004 -0.00002 0.00000 -0.00008 -0.00008 2.02997 R12 2.02940 0.00000 0.00000 0.00004 0.00004 2.02944 R13 2.61039 -0.00001 0.00000 0.00035 0.00035 2.61074 R14 2.03411 -0.00006 0.00000 -0.00006 -0.00006 2.03405 R15 2.03004 -0.00002 0.00000 -0.00008 -0.00008 2.02997 R16 2.02940 0.00000 0.00000 0.00004 0.00004 2.02944 A1 1.80321 0.00002 0.00000 0.00078 0.00078 1.80400 A2 2.08822 -0.00001 0.00000 0.00037 0.00037 2.08859 A3 2.07532 -0.00003 0.00000 -0.00110 -0.00110 2.07422 A4 1.76222 0.00009 0.00000 0.00164 0.00163 1.76386 A5 1.59482 -0.00002 0.00000 0.00011 0.00011 1.59493 A6 2.00236 -0.00001 0.00000 -0.00063 -0.00063 2.00173 A7 2.12387 0.00011 0.00000 -0.00014 -0.00015 2.12372 A8 2.05047 -0.00007 0.00000 -0.00059 -0.00059 2.04987 A9 2.05047 -0.00007 0.00000 -0.00059 -0.00059 2.04987 A10 1.80321 0.00002 0.00000 0.00078 0.00078 1.80400 A11 2.08822 -0.00001 0.00000 0.00037 0.00037 2.08859 A12 2.07532 -0.00003 0.00000 -0.00110 -0.00110 2.07422 A13 1.76222 0.00009 0.00000 0.00164 0.00163 1.76386 A14 1.59482 -0.00002 0.00000 0.00011 0.00011 1.59493 A15 2.00236 -0.00001 0.00000 -0.00063 -0.00063 2.00173 A16 1.80355 0.00001 0.00000 0.00039 0.00039 1.80394 A17 1.59558 -0.00005 0.00000 -0.00065 -0.00065 1.59494 A18 1.76227 0.00009 0.00000 0.00139 0.00139 1.76366 A19 2.07470 -0.00001 0.00000 -0.00007 -0.00007 2.07462 A20 2.08857 -0.00001 0.00000 -0.00032 -0.00032 2.08825 A21 2.00202 0.00000 0.00000 -0.00021 -0.00021 2.00182 A22 2.12310 0.00012 0.00000 0.00107 0.00107 2.12417 A23 2.05056 -0.00007 0.00000 -0.00080 -0.00080 2.04976 A24 2.05056 -0.00007 0.00000 -0.00080 -0.00080 2.04976 A25 1.80355 0.00001 0.00000 0.00039 0.00039 1.80394 A26 1.59558 -0.00005 0.00000 -0.00065 -0.00065 1.59494 A27 1.76227 0.00009 0.00000 0.00139 0.00139 1.76366 A28 2.07470 -0.00001 0.00000 -0.00007 -0.00007 2.07462 A29 2.08857 -0.00001 0.00000 -0.00032 -0.00032 2.08825 A30 2.00202 0.00000 0.00000 -0.00021 -0.00021 2.00182 D1 1.13240 -0.00010 0.00000 -0.00114 -0.00114 1.13126 D2 -1.63959 -0.00001 0.00000 0.00303 0.00303 -1.63656 D3 3.07112 0.00002 0.00000 0.00162 0.00162 3.07274 D4 0.29913 0.00012 0.00000 0.00579 0.00579 0.30492 D5 -0.59797 -0.00008 0.00000 -0.00137 -0.00137 -0.59934 D6 2.91322 0.00001 0.00000 0.00280 0.00280 2.91602 D7 0.00037 -0.00001 0.00000 -0.00069 -0.00069 -0.00032 D8 -2.09663 0.00002 0.00000 -0.00049 -0.00049 -2.09712 D9 2.17049 0.00002 0.00000 -0.00030 -0.00030 2.17019 D10 -2.16920 -0.00004 0.00000 -0.00210 -0.00210 -2.17130 D11 2.01698 -0.00001 0.00000 -0.00190 -0.00190 2.01508 D12 0.00091 -0.00001 0.00000 -0.00171 -0.00171 -0.00079 D13 2.09775 -0.00004 0.00000 -0.00168 -0.00168 2.09607 D14 0.00075 -0.00001 0.00000 -0.00148 -0.00148 -0.00073 D15 -2.01532 -0.00001 0.00000 -0.00129 -0.00129 -2.01661 D16 -1.13240 0.00010 0.00000 0.00114 0.00114 -1.13126 D17 -3.07112 -0.00002 0.00000 -0.00162 -0.00162 -3.07274 D18 0.59797 0.00008 0.00000 0.00137 0.00137 0.59934 D19 1.63959 0.00001 0.00000 -0.00303 -0.00303 1.63656 D20 -0.29913 -0.00012 0.00000 -0.00579 -0.00579 -0.30492 D21 -2.91322 -0.00001 0.00000 -0.00280 -0.00280 -2.91602 D22 -0.00037 0.00001 0.00000 0.00069 0.00069 0.00032 D23 2.09663 -0.00002 0.00000 0.00049 0.00049 2.09712 D24 -2.17049 -0.00002 0.00000 0.00030 0.00030 -2.17019 D25 2.16920 0.00004 0.00000 0.00210 0.00210 2.17130 D26 -2.01698 0.00001 0.00000 0.00190 0.00190 -2.01508 D27 -0.00091 0.00001 0.00000 0.00171 0.00171 0.00079 D28 -2.09775 0.00004 0.00000 0.00168 0.00168 -2.09607 D29 -0.00075 0.00001 0.00000 0.00148 0.00148 0.00073 D30 2.01532 0.00001 0.00000 0.00129 0.00129 2.01661 D31 1.13256 -0.00009 0.00000 -0.00182 -0.00182 1.13074 D32 -1.63768 -0.00004 0.00000 -0.00002 -0.00002 -1.63770 D33 -0.59872 -0.00003 0.00000 -0.00126 -0.00126 -0.59998 D34 2.91423 0.00002 0.00000 0.00054 0.00054 2.91477 D35 3.07174 0.00002 0.00000 0.00004 0.00004 3.07177 D36 0.30151 0.00007 0.00000 0.00184 0.00184 0.30334 D37 -1.13256 0.00009 0.00000 0.00182 0.00182 -1.13074 D38 0.59872 0.00003 0.00000 0.00126 0.00126 0.59998 D39 -3.07174 -0.00002 0.00000 -0.00004 -0.00004 -3.07177 D40 1.63768 0.00004 0.00000 0.00002 0.00002 1.63770 D41 -2.91423 -0.00002 0.00000 -0.00054 -0.00054 -2.91477 D42 -0.30151 -0.00007 0.00000 -0.00184 -0.00184 -0.30334 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003708 0.001800 NO RMS Displacement 0.000982 0.001200 YES Predicted change in Energy=-2.023892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613210 2.660744 0.090166 2 6 0 -1.368258 1.505676 0.155582 3 6 0 -0.838249 0.317799 0.620981 4 6 0 0.664256 -0.155149 -0.828733 5 6 0 0.582618 0.891942 -1.726283 6 6 0 0.889328 2.188150 -1.359628 7 1 0 -1.038213 3.550194 -0.335980 8 1 0 -2.241498 1.447591 -0.471008 9 1 0 -0.043131 0.756031 -2.591466 10 1 0 1.671022 2.352785 -0.641448 11 1 0 0.752862 2.986228 -2.065163 12 1 0 0.132050 2.836068 0.843660 13 1 0 -1.434452 -0.575169 0.598657 14 1 0 -0.106790 0.349434 1.407029 15 1 0 1.432001 -0.135733 -0.077652 16 1 0 0.356654 -1.138810 -1.130600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381506 0.000000 3 C 2.412841 1.381506 0.000000 4 C 3.225763 2.803271 2.140764 0.000000 5 C 2.803240 2.779209 2.803240 1.381543 0.000000 6 C 2.140764 2.803271 3.225763 2.413204 1.381543 7 H 1.073941 2.128524 3.377001 4.107404 3.409741 8 H 2.106651 1.076353 2.106651 3.337685 3.140078 9 H 3.338274 3.140733 3.338274 2.106626 1.076371 10 H 2.418225 3.254240 3.468621 2.708945 2.120272 11 H 2.572458 3.409237 4.107009 3.377108 2.128346 12 H 1.074199 2.119981 2.707904 3.468071 3.253804 13 H 3.377001 2.128524 1.073941 2.572632 3.409741 14 H 2.707904 2.119981 1.074199 2.418211 3.253804 15 H 3.468621 3.254240 2.418225 1.074212 2.120272 16 H 4.107009 3.409237 2.572458 1.073933 2.128346 6 7 8 9 10 6 C 0.000000 7 H 2.572632 0.000000 8 H 3.337685 2.426328 0.000000 9 H 2.106626 3.726225 3.131679 0.000000 10 H 1.074212 2.977759 4.019482 3.048035 0.000000 11 H 1.073933 2.552662 3.724906 2.425774 1.808655 12 H 2.418211 1.808602 3.047942 4.019619 2.192611 13 H 4.107404 4.248432 2.426328 3.726225 4.444631 14 H 3.468071 3.761714 3.047942 4.019619 3.371986 15 H 2.708945 4.444631 4.019482 3.048035 2.562756 16 H 3.377108 4.956192 3.724906 2.425774 3.762721 11 12 13 14 15 11 H 0.000000 12 H 2.978122 0.000000 13 H 4.956192 3.761714 0.000000 14 H 4.443850 2.560816 1.808602 0.000000 15 H 3.762721 3.371986 2.977759 2.192611 0.000000 16 H 4.248098 4.443850 2.552662 2.978122 1.808655 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178422 1.070409 1.206420 2 6 0 0.414243 1.389562 0.000000 3 6 0 -0.178422 1.070409 -1.206420 4 6 0 -0.178422 -1.070355 -1.206602 5 6 0 0.413882 -1.389647 0.000000 6 6 0 -0.178422 -1.070355 1.206602 7 1 0 0.339758 1.276539 2.124216 8 1 0 1.476153 1.565293 0.000000 9 1 0 1.475644 -1.566386 0.000000 10 1 0 -1.249715 -1.096276 1.281378 11 1 0 0.340503 -1.276123 2.124049 12 1 0 -1.249756 1.096335 1.280408 13 1 0 0.339758 1.276539 -2.124216 14 1 0 -1.249756 1.096335 -1.280408 15 1 0 -1.249715 -1.096276 -1.281378 16 1 0 0.340503 -1.276123 -2.124049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339457 3.7579348 2.3797328 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8136086525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602802083 A.U. after 8 cycles Convg = 0.6455D-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 0.000000887 -0.000124636 -0.000046814 2 6 0.000073171 -0.000000931 0.000026910 3 6 0.000021526 0.000090242 -0.000095496 4 6 -0.000095569 0.000151536 -0.000034000 5 6 0.000090070 0.000004012 0.000055896 6 6 -0.000122750 -0.000131447 0.000030112 7 1 -0.000013076 -0.000036824 -0.000016831 8 1 -0.000052754 0.000017175 0.000053443 9 1 0.000011449 -0.000002595 -0.000006599 10 1 0.000026961 -0.000006371 0.000001719 11 1 0.000016158 -0.000021292 -0.000011334 12 1 0.000003612 0.000028145 0.000042573 13 1 -0.000006869 0.000027796 -0.000031471 14 1 0.000000198 -0.000007396 0.000050626 15 1 0.000027717 0.000001494 -0.000000063 16 1 0.000019268 0.000011091 -0.000018671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151536 RMS 0.000053519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160755 RMS 0.000035366 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00541 0.01279 0.01543 0.01829 0.01966 Eigenvalues --- 0.03728 0.03812 0.05126 0.05163 0.05309 Eigenvalues --- 0.06223 0.06255 0.06460 0.06581 0.07373 Eigenvalues --- 0.07404 0.07743 0.08166 0.08265 0.08623 Eigenvalues --- 0.09789 0.09968 0.10312 0.14931 0.14956 Eigenvalues --- 0.15874 0.19224 0.21908 0.36019 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36081 Eigenvalues --- 0.36094 0.36371 0.36631 0.36974 0.38363 Eigenvalues --- 0.39914 0.446411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D29 D11 D26 D15 1 0.21658 0.21658 0.21390 0.21390 0.21380 D30 D12 D27 D13 D28 1 0.21380 0.21111 0.21111 0.21042 0.21042 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07912 0.00281 0.00000 0.00541 2 R2 -0.58681 0.00044 0.00004 0.01279 3 R3 0.00407 0.00000 -0.00007 0.01543 4 R4 0.00338 0.00000 -0.00001 0.01829 5 R5 -0.07912 -0.00281 0.00002 0.01966 6 R6 0.00000 0.00000 -0.00001 0.03728 7 R7 0.58681 -0.00044 0.00000 0.03812 8 R8 -0.00407 0.00000 0.00000 0.05126 9 R9 -0.00338 0.00000 0.00000 0.05163 10 R10 -0.07660 0.00276 0.00001 0.05309 11 R11 -0.00338 0.00000 0.00000 0.06223 12 R12 -0.00407 0.00000 0.00001 0.06255 13 R13 0.07660 -0.00276 0.00000 0.06460 14 R14 0.00000 0.00000 0.00000 0.06581 15 R15 0.00338 0.00000 0.00001 0.07373 16 R16 0.00407 0.00000 0.00001 0.07404 17 A1 0.10889 0.00764 0.00002 0.07743 18 A2 -0.04147 -0.00955 0.00000 0.08166 19 A3 -0.01978 0.00823 0.00000 0.08265 20 A4 0.03659 0.00874 0.00002 0.08623 21 A5 0.01031 -0.01164 0.00000 0.09789 22 A6 -0.01985 -0.00105 -0.00005 0.09968 23 A7 0.00000 0.00000 -0.00001 0.10312 24 A8 -0.00656 0.00382 0.00000 0.14931 25 A9 0.00656 -0.00382 0.00000 0.14956 26 A10 -0.10889 -0.00764 0.00000 0.15874 27 A11 0.04147 0.00955 0.00000 0.19224 28 A12 0.01978 -0.00823 -0.00006 0.21908 29 A13 -0.03659 -0.00874 0.00000 0.36019 30 A14 -0.01031 0.01164 0.00000 0.36030 31 A15 0.01985 0.00105 0.00000 0.36030 32 A16 -0.10797 0.00779 0.00001 0.36054 33 A17 -0.00958 -0.01217 0.00000 0.36058 34 A18 -0.03793 0.00921 0.00000 0.36058 35 A19 0.01945 0.00805 0.00001 0.36081 36 A20 0.04164 -0.00940 0.00006 0.36094 37 A21 0.01977 -0.00108 0.00001 0.36371 38 A22 0.00000 0.00000 0.00004 0.36631 39 A23 0.00704 0.00395 0.00000 0.36974 40 A24 -0.00704 -0.00395 0.00000 0.38363 41 A25 0.10797 -0.00779 0.00000 0.39914 42 A26 0.00958 0.01217 -0.00030 0.44641 43 A27 0.03793 -0.00921 0.000001000.00000 44 A28 -0.01945 -0.00805 0.000001000.00000 45 A29 -0.04164 0.00940 0.000001000.00000 46 A30 -0.01977 0.00108 0.000001000.00000 47 D1 0.05500 -0.09791 0.000001000.00000 48 D2 0.05366 -0.09713 0.000001000.00000 49 D3 0.15742 -0.08619 0.000001000.00000 50 D4 0.15608 -0.08541 0.000001000.00000 51 D5 -0.01565 -0.09135 0.000001000.00000 52 D6 -0.01699 -0.09057 0.000001000.00000 53 D7 0.00032 0.20394 0.000001000.00000 54 D8 -0.00009 0.21011 0.000001000.00000 55 D9 0.01347 0.20732 0.000001000.00000 56 D10 -0.01287 0.20774 0.000001000.00000 57 D11 -0.01329 0.21390 0.000001000.00000 58 D12 0.00027 0.21111 0.000001000.00000 59 D13 0.00075 0.21042 0.000001000.00000 60 D14 0.00033 0.21658 0.000001000.00000 61 D15 0.01389 0.21380 0.000001000.00000 62 D16 0.05500 -0.09791 0.000001000.00000 63 D17 0.15742 -0.08619 0.000001000.00000 64 D18 -0.01565 -0.09135 0.000001000.00000 65 D19 0.05366 -0.09713 0.000001000.00000 66 D20 0.15608 -0.08541 0.000001000.00000 67 D21 -0.01699 -0.09057 0.000001000.00000 68 D22 0.00032 0.20394 0.000001000.00000 69 D23 -0.00009 0.21011 0.000001000.00000 70 D24 0.01347 0.20732 0.000001000.00000 71 D25 -0.01287 0.20774 0.000001000.00000 72 D26 -0.01329 0.21390 0.000001000.00000 73 D27 0.00027 0.21111 0.000001000.00000 74 D28 0.00075 0.21042 0.000001000.00000 75 D29 0.00033 0.21658 0.000001000.00000 76 D30 0.01389 0.21380 0.000001000.00000 77 D31 -0.05445 -0.09781 0.000001000.00000 78 D32 -0.05302 -0.09700 0.000001000.00000 79 D33 0.01495 -0.09064 0.000001000.00000 80 D34 0.01638 -0.08984 0.000001000.00000 81 D35 -0.15775 -0.08534 0.000001000.00000 82 D36 -0.15631 -0.08454 0.000001000.00000 83 D37 -0.05445 -0.09781 0.000001000.00000 84 D38 0.01495 -0.09064 0.000001000.00000 85 D39 -0.15775 -0.08534 0.000001000.00000 86 D40 -0.05302 -0.09700 0.000001000.00000 87 D41 0.01638 -0.08984 0.000001000.00000 88 D42 -0.15631 -0.08454 0.000001000.00000 RFO step: Lambda0=5.407767888D-03 Lambda=-7.34146782D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047466 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.80D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00012 0.00000 -0.00012 -0.00012 2.61055 R2 4.04546 -0.00002 0.00000 -0.00144 -0.00144 4.04402 R3 2.02945 -0.00002 0.00000 -0.00001 -0.00001 2.02944 R4 2.02994 0.00004 0.00000 0.00008 0.00008 2.03002 R5 2.61067 -0.00012 0.00000 -0.00012 -0.00012 2.61055 R6 2.03401 0.00001 0.00000 0.00002 0.00002 2.03403 R7 4.04546 -0.00002 0.00000 -0.00144 -0.00144 4.04402 R8 2.02945 -0.00002 0.00000 -0.00001 -0.00001 2.02944 R9 2.02994 0.00004 0.00000 0.00008 0.00008 2.03002 R10 2.61074 -0.00016 0.00000 -0.00021 -0.00021 2.61053 R11 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R12 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R13 2.61074 -0.00016 0.00000 -0.00021 -0.00021 2.61053 R14 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R15 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R16 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 A1 1.80400 0.00001 0.00000 0.00042 0.00042 1.80442 A2 2.08859 -0.00002 0.00000 -0.00036 -0.00036 2.08823 A3 2.07422 0.00001 0.00000 0.00007 0.00007 2.07429 A4 1.76386 0.00001 0.00000 0.00013 0.00013 1.76399 A5 1.59493 0.00000 0.00000 0.00020 0.00020 1.59512 A6 2.00173 0.00001 0.00000 -0.00008 -0.00008 2.00165 A7 2.12372 -0.00005 0.00000 -0.00006 -0.00006 2.12366 A8 2.04987 0.00002 0.00000 0.00008 0.00008 2.04995 A9 2.04987 0.00002 0.00000 0.00008 0.00008 2.04995 A10 1.80400 0.00001 0.00000 0.00042 0.00042 1.80442 A11 2.08859 -0.00002 0.00000 -0.00036 -0.00036 2.08823 A12 2.07422 0.00001 0.00000 0.00007 0.00007 2.07429 A13 1.76386 0.00001 0.00000 0.00013 0.00013 1.76399 A14 1.59493 0.00000 0.00000 0.00020 0.00020 1.59512 A15 2.00173 0.00001 0.00000 -0.00008 -0.00008 2.00165 A16 1.80394 0.00003 0.00000 0.00042 0.00042 1.80436 A17 1.59494 -0.00001 0.00000 0.00018 0.00018 1.59511 A18 1.76366 0.00002 0.00000 0.00027 0.00027 1.76393 A19 2.07462 0.00000 0.00000 -0.00013 -0.00013 2.07449 A20 2.08825 -0.00002 0.00000 -0.00019 -0.00019 2.08806 A21 2.00182 0.00001 0.00000 -0.00012 -0.00012 2.00170 A22 2.12417 -0.00004 0.00000 -0.00028 -0.00028 2.12389 A23 2.04976 0.00002 0.00000 0.00012 0.00012 2.04988 A24 2.04976 0.00002 0.00000 0.00012 0.00012 2.04988 A25 1.80394 0.00003 0.00000 0.00042 0.00042 1.80436 A26 1.59494 -0.00001 0.00000 0.00018 0.00018 1.59511 A27 1.76366 0.00002 0.00000 0.00027 0.00027 1.76393 A28 2.07462 0.00000 0.00000 -0.00013 -0.00013 2.07449 A29 2.08825 -0.00002 0.00000 -0.00019 -0.00019 2.08806 A30 2.00182 0.00001 0.00000 -0.00012 -0.00012 2.00170 D1 1.13126 -0.00002 0.00000 -0.00097 -0.00097 1.13030 D2 -1.63656 -0.00002 0.00000 -0.00129 -0.00129 -1.63785 D3 3.07274 -0.00001 0.00000 -0.00068 -0.00068 3.07206 D4 0.30492 -0.00001 0.00000 -0.00100 -0.00100 0.30392 D5 -0.59934 -0.00003 0.00000 -0.00147 -0.00147 -0.60081 D6 2.91602 -0.00003 0.00000 -0.00179 -0.00179 2.91423 D7 -0.00032 0.00000 0.00000 0.00018 0.00018 -0.00014 D8 -2.09712 0.00000 0.00000 0.00020 0.00020 -2.09692 D9 2.17019 -0.00001 0.00000 0.00025 0.00025 2.17044 D10 -2.17130 0.00001 0.00000 0.00035 0.00035 -2.17095 D11 2.01508 0.00001 0.00000 0.00037 0.00037 2.01545 D12 -0.00079 0.00001 0.00000 0.00042 0.00042 -0.00037 D13 2.09607 0.00001 0.00000 0.00038 0.00038 2.09645 D14 -0.00073 0.00001 0.00000 0.00040 0.00040 -0.00033 D15 -2.01661 0.00000 0.00000 0.00045 0.00045 -2.01616 D16 -1.13126 0.00002 0.00000 0.00097 0.00097 -1.13030 D17 -3.07274 0.00001 0.00000 0.00068 0.00068 -3.07206 D18 0.59934 0.00003 0.00000 0.00147 0.00147 0.60081 D19 1.63656 0.00002 0.00000 0.00129 0.00129 1.63785 D20 -0.30492 0.00001 0.00000 0.00100 0.00100 -0.30392 D21 -2.91602 0.00003 0.00000 0.00179 0.00179 -2.91423 D22 0.00032 0.00000 0.00000 -0.00018 -0.00018 0.00014 D23 2.09712 0.00000 0.00000 -0.00020 -0.00020 2.09692 D24 -2.17019 0.00001 0.00000 -0.00025 -0.00025 -2.17044 D25 2.17130 -0.00001 0.00000 -0.00035 -0.00035 2.17095 D26 -2.01508 -0.00001 0.00000 -0.00037 -0.00037 -2.01545 D27 0.00079 -0.00001 0.00000 -0.00042 -0.00042 0.00037 D28 -2.09607 -0.00001 0.00000 -0.00038 -0.00038 -2.09645 D29 0.00073 -0.00001 0.00000 -0.00040 -0.00040 0.00033 D30 2.01661 0.00000 0.00000 -0.00045 -0.00045 2.01616 D31 1.13074 -0.00002 0.00000 -0.00060 -0.00060 1.13014 D32 -1.63770 -0.00001 0.00000 -0.00053 -0.00053 -1.63822 D33 -0.59998 -0.00003 0.00000 -0.00101 -0.00101 -0.60099 D34 2.91477 -0.00002 0.00000 -0.00094 -0.00094 2.91383 D35 3.07177 0.00001 0.00000 -0.00006 -0.00006 3.07171 D36 0.30334 0.00002 0.00000 0.00001 0.00001 0.30335 D37 -1.13074 0.00002 0.00000 0.00060 0.00060 -1.13014 D38 0.59998 0.00003 0.00000 0.00101 0.00101 0.60099 D39 -3.07177 -0.00001 0.00000 0.00006 0.00006 -3.07171 D40 1.63770 0.00001 0.00000 0.00053 0.00053 1.63822 D41 -2.91477 0.00002 0.00000 0.00094 0.00094 -2.91383 D42 -0.30334 -0.00002 0.00000 -0.00001 -0.00001 -0.30335 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002622 0.001800 NO RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-3.670722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612982 2.660572 0.089852 2 6 0 -1.368220 1.505740 0.155879 3 6 0 -0.838007 0.317776 0.620633 4 6 0 0.664007 -0.154890 -0.828555 5 6 0 0.582786 0.891922 -1.726300 6 6 0 0.889045 2.188042 -1.359367 7 1 0 -1.038286 3.549806 -0.336427 8 1 0 -2.242275 1.447980 -0.469621 9 1 0 -0.042361 0.755860 -2.591891 10 1 0 1.670874 2.352638 -0.641285 11 1 0 0.752872 2.986025 -2.065070 12 1 0 0.132160 2.836360 0.843416 13 1 0 -1.434473 -0.575003 0.598085 14 1 0 -0.106745 0.349051 1.406938 15 1 0 1.431889 -0.135506 -0.077574 16 1 0 0.356705 -1.138592 -1.130602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381442 0.000000 3 C 2.412687 1.381442 0.000000 4 C 3.225058 2.802989 2.140001 0.000000 5 C 2.802926 2.779532 2.802926 1.381434 0.000000 6 C 2.140001 2.802989 3.225058 2.412827 1.381434 7 H 1.073934 2.128245 3.376699 4.106673 3.409395 8 H 2.106653 1.076363 2.106653 3.338338 3.141562 9 H 3.338455 3.141729 3.338455 2.106603 1.076369 10 H 2.417723 3.254043 3.468080 2.708606 2.120114 11 H 2.571997 3.409236 4.106513 3.376716 2.128135 12 H 1.074243 2.120000 2.708158 3.467841 3.253820 13 H 3.376699 2.128245 1.073934 2.572044 3.409395 14 H 2.708158 2.120000 1.074243 2.417735 3.253820 15 H 3.468080 3.254043 2.417723 1.074240 2.120114 16 H 4.106513 3.409236 2.571997 1.073935 2.128135 6 7 8 9 10 6 C 0.000000 7 H 2.572044 0.000000 8 H 3.338338 2.425902 0.000000 9 H 2.106603 3.726274 3.134116 0.000000 10 H 1.074240 2.977533 4.020026 3.047907 0.000000 11 H 1.073935 2.552314 3.725848 2.425607 1.808610 12 H 2.417735 1.808585 3.047886 4.019984 2.192251 13 H 4.106673 4.247862 2.425902 3.726274 4.444130 14 H 3.467841 3.761904 3.047886 4.019984 3.371869 15 H 2.708606 4.444130 4.020026 3.047907 2.562370 16 H 3.376716 4.955582 3.725848 2.425607 3.762334 11 12 13 14 15 11 H 0.000000 12 H 2.977747 0.000000 13 H 4.955582 3.761904 0.000000 14 H 4.443806 2.561511 1.808585 0.000000 15 H 3.762334 3.371869 2.977533 2.192251 0.000000 16 H 4.247663 4.443806 2.552314 2.977747 1.808610 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178355 1.070001 1.206344 2 6 0 0.413985 1.389767 0.000000 3 6 0 -0.178355 1.070001 -1.206344 4 6 0 -0.178355 -1.069999 -1.206413 5 6 0 0.413824 -1.389765 0.000000 6 6 0 -0.178355 -1.069999 1.206413 7 1 0 0.340146 1.276217 2.123931 8 1 0 1.475672 1.566904 0.000000 9 1 0 1.475466 -1.567212 0.000000 10 1 0 -1.249671 -1.096116 1.281185 11 1 0 0.340494 -1.276097 2.123832 12 1 0 -1.249699 1.096135 1.280755 13 1 0 0.340146 1.276217 -2.123931 14 1 0 -1.249699 1.096135 -1.280755 15 1 0 -1.249671 -1.096116 -1.281185 16 1 0 0.340494 -1.276097 -2.123832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349663 3.7587829 2.3802145 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8329398518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602802473 A.U. after 8 cycles Convg = 0.2265D-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 0.000002751 0.000000103 0.000000293 2 6 0.000001983 0.000000489 0.000003000 3 6 0.000002697 -0.000000465 0.000000422 4 6 -0.000021039 -0.000001378 0.000003184 5 6 0.000026283 -0.000007010 -0.000019798 6 6 -0.000020292 0.000006392 0.000001424 7 1 -0.000006870 -0.000005955 -0.000001393 8 1 -0.000005957 0.000001064 0.000002169 9 1 -0.000012685 0.000002846 0.000007182 10 1 0.000003273 -0.000002819 0.000002840 11 1 0.000014136 -0.000001645 -0.000003122 12 1 0.000002379 0.000007188 0.000003237 13 1 -0.000005729 0.000005924 -0.000004084 14 1 0.000001169 -0.000005416 0.000006092 15 1 0.000003843 0.000003118 0.000001495 16 1 0.000014059 -0.000002437 -0.000002942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026283 RMS 0.000008055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010661 RMS 0.000003431 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00541 0.01111 0.01614 0.01832 0.02027 Eigenvalues --- 0.03767 0.03812 0.05127 0.05162 0.05271 Eigenvalues --- 0.06222 0.06253 0.06462 0.06582 0.07371 Eigenvalues --- 0.07377 0.07743 0.08167 0.08266 0.08619 Eigenvalues --- 0.09792 0.09827 0.10343 0.14931 0.14956 Eigenvalues --- 0.15881 0.19227 0.22080 0.36019 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36081 Eigenvalues --- 0.36115 0.36372 0.36645 0.36988 0.38363 Eigenvalues --- 0.39912 0.452531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D26 D11 D30 1 0.21658 0.21658 0.21389 0.21389 0.21379 D15 D27 D12 D28 D13 1 0.21379 0.21111 0.21111 0.21043 0.21043 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07912 0.00281 0.00000 0.00541 2 R2 -0.58682 0.00043 -0.00001 0.01111 3 R3 0.00407 0.00000 0.00000 0.01614 4 R4 0.00338 0.00000 0.00000 0.01832 5 R5 -0.07912 -0.00281 0.00001 0.02027 6 R6 0.00000 0.00000 -0.00001 0.03767 7 R7 0.58682 -0.00043 0.00000 0.03812 8 R8 -0.00407 0.00000 0.00000 0.05127 9 R9 -0.00338 0.00000 0.00000 0.05162 10 R10 -0.07659 0.00276 0.00001 0.05271 11 R11 -0.00338 0.00000 0.00000 0.06222 12 R12 -0.00407 0.00000 0.00000 0.06253 13 R13 0.07659 -0.00276 0.00000 0.06462 14 R14 0.00000 0.00000 0.00000 0.06582 15 R15 0.00338 0.00000 0.00000 0.07371 16 R16 0.00407 0.00000 -0.00001 0.07377 17 A1 0.10890 0.00763 0.00000 0.07743 18 A2 -0.04152 -0.00954 0.00000 0.08167 19 A3 -0.01983 0.00823 0.00000 0.08266 20 A4 0.03662 0.00874 0.00001 0.08619 21 A5 0.01029 -0.01164 0.00000 0.09792 22 A6 -0.01988 -0.00105 0.00002 0.09827 23 A7 0.00000 0.00000 0.00001 0.10343 24 A8 -0.00656 0.00381 0.00000 0.14931 25 A9 0.00656 -0.00381 0.00000 0.14956 26 A10 -0.10890 -0.00763 0.00000 0.15881 27 A11 0.04152 0.00954 0.00000 0.19227 28 A12 0.01983 -0.00823 0.00000 0.22080 29 A13 -0.03662 -0.00874 0.00000 0.36019 30 A14 -0.01029 0.01164 0.00000 0.36030 31 A15 0.01988 0.00105 0.00000 0.36030 32 A16 -0.10797 0.00779 0.00000 0.36054 33 A17 -0.00959 -0.01217 0.00000 0.36058 34 A18 -0.03794 0.00920 0.00000 0.36058 35 A19 0.01951 0.00804 0.00000 0.36081 36 A20 0.04170 -0.00939 0.00001 0.36115 37 A21 0.01981 -0.00109 0.00000 0.36372 38 A22 0.00000 0.00000 0.00000 0.36645 39 A23 0.00704 0.00395 0.00000 0.36988 40 A24 -0.00704 -0.00395 0.00000 0.38363 41 A25 0.10797 -0.00779 0.00000 0.39912 42 A26 0.00959 0.01217 0.00000 0.45253 43 A27 0.03794 -0.00920 0.000001000.00000 44 A28 -0.01951 -0.00804 0.000001000.00000 45 A29 -0.04170 0.00939 0.000001000.00000 46 A30 -0.01981 0.00109 0.000001000.00000 47 D1 0.05499 -0.09790 0.000001000.00000 48 D2 0.05366 -0.09712 0.000001000.00000 49 D3 0.15739 -0.08620 0.000001000.00000 50 D4 0.15605 -0.08542 0.000001000.00000 51 D5 -0.01565 -0.09134 0.000001000.00000 52 D6 -0.01699 -0.09056 0.000001000.00000 53 D7 0.00031 0.20396 0.000001000.00000 54 D8 -0.00010 0.21011 0.000001000.00000 55 D9 0.01348 0.20732 0.000001000.00000 56 D10 -0.01290 0.20774 0.000001000.00000 57 D11 -0.01331 0.21389 0.000001000.00000 58 D12 0.00027 0.21111 0.000001000.00000 59 D13 0.00074 0.21043 0.000001000.00000 60 D14 0.00033 0.21658 0.000001000.00000 61 D15 0.01391 0.21379 0.000001000.00000 62 D16 0.05499 -0.09790 0.000001000.00000 63 D17 0.15739 -0.08620 0.000001000.00000 64 D18 -0.01565 -0.09134 0.000001000.00000 65 D19 0.05366 -0.09712 0.000001000.00000 66 D20 0.15605 -0.08542 0.000001000.00000 67 D21 -0.01699 -0.09056 0.000001000.00000 68 D22 0.00031 0.20396 0.000001000.00000 69 D23 -0.00010 0.21011 0.000001000.00000 70 D24 0.01348 0.20732 0.000001000.00000 71 D25 -0.01290 0.20774 0.000001000.00000 72 D26 -0.01331 0.21389 0.000001000.00000 73 D27 0.00027 0.21111 0.000001000.00000 74 D28 0.00074 0.21043 0.000001000.00000 75 D29 0.00033 0.21658 0.000001000.00000 76 D30 0.01391 0.21379 0.000001000.00000 77 D31 -0.05445 -0.09781 0.000001000.00000 78 D32 -0.05302 -0.09700 0.000001000.00000 79 D33 0.01493 -0.09064 0.000001000.00000 80 D34 0.01637 -0.08984 0.000001000.00000 81 D35 -0.15772 -0.08535 0.000001000.00000 82 D36 -0.15629 -0.08455 0.000001000.00000 83 D37 -0.05445 -0.09781 0.000001000.00000 84 D38 0.01493 -0.09064 0.000001000.00000 85 D39 -0.15772 -0.08535 0.000001000.00000 86 D40 -0.05302 -0.09700 0.000001000.00000 87 D41 0.01637 -0.08984 0.000001000.00000 88 D42 -0.15629 -0.08455 0.000001000.00000 RFO step: Lambda0=5.407329988D-03 Lambda=-2.61297522D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010103 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.29D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00003 0.00003 2.61058 R2 4.04402 0.00001 0.00000 -0.00009 -0.00009 4.04392 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03002 0.00001 0.00000 0.00001 0.00001 2.03004 R5 2.61055 0.00000 0.00000 0.00003 0.00003 2.61058 R6 2.03403 0.00000 0.00000 0.00002 0.00002 2.03405 R7 4.04402 0.00001 0.00000 -0.00009 -0.00009 4.04392 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03002 0.00001 0.00000 0.00001 0.00001 2.03004 R10 2.61053 0.00000 0.00000 0.00005 0.00005 2.61058 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61053 0.00000 0.00000 0.00005 0.00005 2.61058 R14 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00004 0.00004 1.80446 A2 2.08823 0.00000 0.00000 -0.00010 -0.00010 2.08813 A3 2.07429 0.00000 0.00000 0.00007 0.00007 2.07436 A4 1.76399 0.00000 0.00000 0.00002 0.00002 1.76401 A5 1.59512 0.00000 0.00000 0.00003 0.00003 1.59515 A6 2.00165 0.00000 0.00000 -0.00002 -0.00002 2.00163 A7 2.12366 0.00000 0.00000 0.00007 0.00007 2.12373 A8 2.04995 0.00000 0.00000 -0.00004 -0.00004 2.04992 A9 2.04995 0.00000 0.00000 -0.00004 -0.00004 2.04992 A10 1.80442 0.00000 0.00000 0.00004 0.00004 1.80446 A11 2.08823 0.00000 0.00000 -0.00010 -0.00010 2.08813 A12 2.07429 0.00000 0.00000 0.00007 0.00007 2.07436 A13 1.76399 0.00000 0.00000 0.00002 0.00002 1.76401 A14 1.59512 0.00000 0.00000 0.00003 0.00003 1.59515 A15 2.00165 0.00000 0.00000 -0.00002 -0.00002 2.00163 A16 1.80436 0.00000 0.00000 0.00006 0.00006 1.80442 A17 1.59511 0.00000 0.00000 0.00003 0.00003 1.59514 A18 1.76393 0.00001 0.00000 0.00010 0.00010 1.76403 A19 2.07449 0.00000 0.00000 -0.00006 -0.00006 2.07442 A20 2.08806 0.00000 0.00000 0.00002 0.00002 2.08808 A21 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00164 A22 2.12389 0.00000 0.00000 -0.00006 -0.00006 2.12383 A23 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 A24 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 A25 1.80436 0.00000 0.00000 0.00006 0.00006 1.80442 A26 1.59511 0.00000 0.00000 0.00003 0.00003 1.59514 A27 1.76393 0.00001 0.00000 0.00010 0.00010 1.76403 A28 2.07449 0.00000 0.00000 -0.00006 -0.00006 2.07442 A29 2.08806 0.00000 0.00000 0.00002 0.00002 2.08808 A30 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00164 D1 1.13030 0.00000 0.00000 -0.00017 -0.00017 1.13013 D2 -1.63785 0.00000 0.00000 -0.00014 -0.00014 -1.63799 D3 3.07206 0.00000 0.00000 -0.00015 -0.00015 3.07191 D4 0.30392 0.00000 0.00000 -0.00013 -0.00013 0.30378 D5 -0.60081 0.00000 0.00000 -0.00024 -0.00024 -0.60106 D6 2.91423 0.00000 0.00000 -0.00022 -0.00022 2.91400 D7 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00005 D8 -2.09692 0.00000 0.00000 0.00013 0.00013 -2.09679 D9 2.17044 0.00000 0.00000 0.00017 0.00017 2.17061 D10 -2.17095 0.00000 0.00000 0.00017 0.00017 -2.17078 D11 2.01545 0.00000 0.00000 0.00021 0.00021 2.01567 D12 -0.00037 0.00000 0.00000 0.00025 0.00025 -0.00012 D13 2.09645 0.00000 0.00000 0.00017 0.00017 2.09662 D14 -0.00033 0.00000 0.00000 0.00022 0.00022 -0.00011 D15 -2.01616 0.00000 0.00000 0.00026 0.00026 -2.01590 D16 -1.13030 0.00000 0.00000 0.00017 0.00017 -1.13013 D17 -3.07206 0.00000 0.00000 0.00015 0.00015 -3.07191 D18 0.60081 0.00000 0.00000 0.00024 0.00024 0.60106 D19 1.63785 0.00000 0.00000 0.00014 0.00014 1.63799 D20 -0.30392 0.00000 0.00000 0.00013 0.00013 -0.30378 D21 -2.91423 0.00000 0.00000 0.00022 0.00022 -2.91400 D22 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00005 D23 2.09692 0.00000 0.00000 -0.00013 -0.00013 2.09679 D24 -2.17044 0.00000 0.00000 -0.00017 -0.00017 -2.17061 D25 2.17095 0.00000 0.00000 -0.00017 -0.00017 2.17078 D26 -2.01545 0.00000 0.00000 -0.00021 -0.00021 -2.01567 D27 0.00037 0.00000 0.00000 -0.00025 -0.00025 0.00012 D28 -2.09645 0.00000 0.00000 -0.00017 -0.00017 -2.09662 D29 0.00033 0.00000 0.00000 -0.00022 -0.00022 0.00011 D30 2.01616 0.00000 0.00000 -0.00026 -0.00026 2.01590 D31 1.13014 0.00000 0.00000 -0.00005 -0.00005 1.13009 D32 -1.63822 0.00000 0.00000 0.00015 0.00015 -1.63807 D33 -0.60099 0.00000 0.00000 -0.00010 -0.00010 -0.60109 D34 2.91383 0.00000 0.00000 0.00010 0.00010 2.91393 D35 3.07171 0.00001 0.00000 0.00012 0.00012 3.07183 D36 0.30335 0.00001 0.00000 0.00032 0.00032 0.30367 D37 -1.13014 0.00000 0.00000 0.00005 0.00005 -1.13009 D38 0.60099 0.00000 0.00000 0.00010 0.00010 0.60109 D39 -3.07171 -0.00001 0.00000 -0.00012 -0.00012 -3.07183 D40 1.63822 0.00000 0.00000 -0.00015 -0.00015 1.63807 D41 -2.91383 0.00000 0.00000 -0.00010 -0.00010 -2.91393 D42 -0.30335 -0.00001 0.00000 -0.00032 -0.00032 -0.30367 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.306512D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5578 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 3.3796 1.6431 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5578 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.6431 3.3796 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5505 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3161 1.5505 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3854 62.8308 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6469 121.8675 113.2026 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8478 121.8227 113.3275 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.069 100.3989 110.7116 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3939 107.6986 111.8257 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6861 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.677 123.8369 123.8369 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4537 119.6797 116.4698 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4537 116.4698 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3854 100.0 62.8308 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6469 113.2026 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8478 113.3275 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.069 110.7116 100.3989 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3939 111.8257 107.6986 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6861 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3822 100.0 63.0852 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3932 111.7718 107.9292 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0658 110.6588 99.9334 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8594 113.3795 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.637 113.2524 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6887 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.69 123.9872 123.9872 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4494 116.3259 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4494 119.6797 116.3259 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3822 63.0852 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3932 107.9292 111.7718 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0658 99.9334 110.6588 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8594 121.8227 113.3795 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.637 121.8675 113.2524 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6887 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7612 96.1804 116.0638 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8418 -85.2116 -65.2873 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0162 -178.4181 -126.1414 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4132 0.1899 52.5076 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4241 1.3817 -3.0907 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9729 179.9897 175.5583 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0078 -0.1992 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1446 -117.4108 -120.286 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3571 120.6111 119.6634 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3863 -120.8068 -119.6283 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4769 121.9816 120.0857 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0213 0.0035 0.0351 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1176 117.0814 120.2491 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0192 -0.1301 -0.0369 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5174 -122.1082 -120.0875 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7612 -116.0638 -96.1804 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0162 126.1414 178.4181 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4241 3.0907 -1.3817 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8418 65.2873 85.2116 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4132 -52.5076 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9729 -175.5583 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0078 0.0 0.1992 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1446 120.286 117.4108 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3571 -119.6634 -120.6111 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3863 119.6283 120.8068 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4769 -120.0857 -121.9816 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0213 -0.0351 -0.0035 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1176 -120.2491 -117.0814 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0192 0.0369 0.1301 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5174 120.0875 122.1082 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7521 115.8563 96.2468 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8634 -65.1326 -84.7734 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4343 -3.2578 1.0099 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9502 175.7533 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9962 -126.3895 -178.7899 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3807 52.6216 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7521 -96.2468 -115.8563 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4343 -1.0099 3.2578 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9962 178.7899 126.3895 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8634 84.7734 65.1326 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9502 -179.9897 -175.7533 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3807 -0.1899 -52.6216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612982 2.660572 0.089852 2 6 0 -1.368220 1.505740 0.155879 3 6 0 -0.838007 0.317776 0.620633 4 6 0 0.664007 -0.154890 -0.828555 5 6 0 0.582786 0.891922 -1.726300 6 6 0 0.889045 2.188042 -1.359367 7 1 0 -1.038286 3.549806 -0.336427 8 1 0 -2.242275 1.447980 -0.469621 9 1 0 -0.042361 0.755860 -2.591891 10 1 0 1.670874 2.352638 -0.641285 11 1 0 0.752872 2.986025 -2.065070 12 1 0 0.132160 2.836360 0.843416 13 1 0 -1.434473 -0.575003 0.598085 14 1 0 -0.106745 0.349051 1.406938 15 1 0 1.431889 -0.135506 -0.077574 16 1 0 0.356705 -1.138592 -1.130602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381442 0.000000 3 C 2.412687 1.381442 0.000000 4 C 3.225058 2.802989 2.140001 0.000000 5 C 2.802926 2.779532 2.802926 1.381434 0.000000 6 C 2.140001 2.802989 3.225058 2.412827 1.381434 7 H 1.073934 2.128245 3.376699 4.106673 3.409395 8 H 2.106653 1.076363 2.106653 3.338338 3.141562 9 H 3.338455 3.141729 3.338455 2.106603 1.076369 10 H 2.417723 3.254043 3.468080 2.708606 2.120114 11 H 2.571997 3.409236 4.106513 3.376716 2.128135 12 H 1.074243 2.120000 2.708158 3.467841 3.253820 13 H 3.376699 2.128245 1.073934 2.572044 3.409395 14 H 2.708158 2.120000 1.074243 2.417735 3.253820 15 H 3.468080 3.254043 2.417723 1.074240 2.120114 16 H 4.106513 3.409236 2.571997 1.073935 2.128135 6 7 8 9 10 6 C 0.000000 7 H 2.572044 0.000000 8 H 3.338338 2.425902 0.000000 9 H 2.106603 3.726274 3.134116 0.000000 10 H 1.074240 2.977533 4.020026 3.047907 0.000000 11 H 1.073935 2.552314 3.725848 2.425607 1.808610 12 H 2.417735 1.808585 3.047886 4.019984 2.192251 13 H 4.106673 4.247862 2.425902 3.726274 4.444130 14 H 3.467841 3.761904 3.047886 4.019984 3.371869 15 H 2.708606 4.444130 4.020026 3.047907 2.562370 16 H 3.376716 4.955582 3.725848 2.425607 3.762334 11 12 13 14 15 11 H 0.000000 12 H 2.977747 0.000000 13 H 4.955582 3.761904 0.000000 14 H 4.443806 2.561511 1.808585 0.000000 15 H 3.762334 3.371869 2.977533 2.192251 0.000000 16 H 4.247663 4.443806 2.552314 2.977747 1.808610 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178355 1.070001 1.206344 2 6 0 0.413985 1.389767 0.000000 3 6 0 -0.178355 1.070001 -1.206344 4 6 0 -0.178355 -1.069999 -1.206413 5 6 0 0.413824 -1.389765 0.000000 6 6 0 -0.178355 -1.069999 1.206413 7 1 0 0.340146 1.276217 2.123931 8 1 0 1.475672 1.566904 0.000000 9 1 0 1.475466 -1.567212 0.000000 10 1 0 -1.249671 -1.096116 1.281185 11 1 0 0.340494 -1.276097 2.123832 12 1 0 -1.249699 1.096135 1.280755 13 1 0 0.340146 1.276217 -2.123931 14 1 0 -1.249699 1.096135 -1.280755 15 1 0 -1.249671 -1.096116 -1.281185 16 1 0 0.340494 -1.276097 -2.123832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349663 3.7587829 2.3802145 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03910 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31347 -0.29214 Alpha virt. eigenvalues -- 0.14564 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43029 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00487 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09472 1.12983 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25786 1.31745 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37361 1.40833 1.41337 Alpha virt. eigenvalues -- 1.43863 1.46682 1.47397 1.61230 1.78587 Alpha virt. eigenvalues -- 1.84863 1.86657 1.97389 2.11071 2.63468 Alpha virt. eigenvalues -- 2.69575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342130 0.439235 -0.105832 -0.020013 -0.032996 0.081173 2 C 0.439235 5.281989 0.439235 -0.032991 -0.086040 -0.032991 3 C -0.105832 0.439235 5.342130 0.081173 -0.032996 -0.020013 4 C -0.020013 -0.032991 0.081173 5.342118 0.439226 -0.105787 5 C -0.032996 -0.086040 -0.032996 0.439226 5.281989 0.439226 6 C 0.081173 -0.032991 -0.020013 -0.105787 0.439226 5.342118 7 H 0.392459 -0.044215 0.003247 0.000120 0.000417 -0.009494 8 H -0.043462 0.407750 -0.043462 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043470 0.407764 -0.043470 10 H -0.016282 -0.000075 0.000332 0.000912 -0.054296 0.395191 11 H -0.009494 0.000417 0.000120 0.003246 -0.044234 0.392459 12 H 0.395192 -0.054317 0.000908 0.000333 -0.000075 -0.016282 13 H 0.003247 -0.044215 0.392459 -0.009494 0.000417 0.000120 14 H 0.000908 -0.054317 0.395192 -0.016282 -0.000075 0.000333 15 H 0.000332 -0.000075 -0.016282 0.395191 -0.054296 0.000912 16 H 0.000120 0.000417 -0.009494 0.392459 -0.044234 0.003246 7 8 9 10 11 12 1 C 0.392459 -0.043462 0.000474 -0.016282 -0.009494 0.395192 2 C -0.044215 0.407750 -0.000293 -0.000075 0.000417 -0.054317 3 C 0.003247 -0.043462 0.000474 0.000332 0.000120 0.000908 4 C 0.000120 0.000474 -0.043470 0.000912 0.003246 0.000333 5 C 0.000417 -0.000293 0.407764 -0.054296 -0.044234 -0.000075 6 C -0.009494 0.000474 -0.043470 0.395191 0.392459 -0.016282 7 H 0.468322 -0.002368 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002368 0.469737 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469737 0.002373 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477405 -0.023481 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023481 0.468339 0.000227 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000227 0.477443 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002373 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000908 0.000332 0.000120 2 C -0.044215 -0.054317 -0.000075 0.000417 3 C 0.392459 0.395192 -0.016282 -0.009494 4 C -0.009494 -0.016282 0.395191 0.392459 5 C 0.000417 -0.000075 -0.054296 -0.044234 6 C 0.000120 0.000333 0.000912 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468322 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477443 -0.001575 0.000227 15 H 0.000226 -0.001575 0.477405 -0.023481 16 H -0.000081 0.000227 -0.023481 0.468339 Mulliken atomic charges: 1 1 C -0.427192 2 C -0.219514 3 C -0.427192 4 C -0.427216 5 C -0.219503 6 C -0.427216 7 H 0.214952 8 H 0.208755 9 H 0.208762 10 H 0.217635 11 H 0.214951 12 H 0.217620 13 H 0.214952 14 H 0.217620 15 H 0.217635 16 H 0.214951 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005380 2 C -0.010759 3 C 0.005380 4 C 0.005369 5 C -0.010740 6 C 0.005369 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1583 Y= 0.0000 Z= 0.0000 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1430 YY= -44.8237 ZZ= -35.7147 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7508 YY= -5.9299 ZZ= 3.1791 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4129 YYY= -0.0007 ZZZ= 0.0000 XYY= 2.2481 XXY= -0.0010 XXZ= 0.0000 XZZ= 1.4211 YZZ= 0.0015 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1399 YYYY= -435.1759 ZZZZ= -307.7682 XXXY= -0.0009 XXXZ= 0.0000 YYYX= -0.0052 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.9965 XXZZ= -68.2306 YYZZ= -116.4747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288329398518D+02 E-N=-9.960115644571D+02 KE= 2.312136994299D+02 Symmetry A' KE= 1.504208299062D+02 Symmetry A" KE= 8.079286952365D+01 1|1|UNPC-CHWS-LAP71|FTS|RHF|3-21G|C6H10|RL1210|15-Mar-2013|0||# opt=qs t2 freq hf/3-21g geom=connectivity||boat opt||0,1|C,-0.6129818417,2.66 05723952,0.0898522442|C,-1.3682201251,1.5057401202,0.1558791053|C,-0.8 380065547,0.3177758937,0.6206334073|C,0.6640068829,-0.1548900332,-0.82 85546812|C,0.5827859946,0.8919223895,-1.7263004243|C,0.8890445999,2.18 80418574,-1.3593665179|H,-1.038286236,3.5498062638,-0.3364266098|H,-2. 2422746855,1.4479802524,-0.4696206596|H,-0.0423612209,0.7558603481,-2. 5918911411|H,1.6708740667,2.3526375773,-0.6412847176|H,0.7528724474,2. 9860245723,-2.065069911|H,0.1321604999,2.836359909,0.8434163871|H,-1.4 344725996,-0.5750030259,0.5980852313|H,-0.1067445619,0.3490511349,1.40 69380772|H,1.4318888325,-0.1355058947,-0.0775739194|H,0.3567046008,-1. 1385919315,-1.1306017472||Version=EM64W-G09RevC.01|State=1-A'|HF=-231. 6028025|RMSD=2.265e-009|RMSF=8.055e-006|Dipole=0.0439948,0.0056837,0.0 437388|Quadrupole=-1.1319239,2.0306711,-0.8987472,1.0292504,3.0610475, -1.0331245|PG=CS [SG(C2H2),X(C4H8)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 12:04:42 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: G:\computational labs\module 3\boat\rl_boatopt.chk -------- boat opt -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6129818417,2.6605723952,0.0898522442 C,0,-1.3682201251,1.5057401202,0.1558791053 C,0,-0.8380065547,0.3177758937,0.6206334073 C,0,0.6640068829,-0.1548900332,-0.8285546812 C,0,0.5827859946,0.8919223895,-1.7263004243 C,0,0.8890445999,2.1880418574,-1.3593665179 H,0,-1.038286236,3.5498062638,-0.3364266098 H,0,-2.2422746855,1.4479802524,-0.4696206596 H,0,-0.0423612209,0.7558603481,-2.5918911411 H,0,1.6708740667,2.3526375773,-0.6412847176 H,0,0.7528724474,2.9860245723,-2.065069911 H,0,0.1321604999,2.836359909,0.8434163871 H,0,-1.4344725996,-0.5750030259,0.5980852313 H,0,-0.1067445619,0.3490511349,1.4069380772 H,0,1.4318888325,-0.1355058947,-0.0775739194 H,0,0.3567046008,-1.1385919315,-1.1306017472 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3854 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6469 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8478 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.069 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3939 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6861 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.677 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4537 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4537 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3854 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6469 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8478 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.069 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3939 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6861 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3822 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3932 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0658 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8594 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.637 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6887 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.69 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4494 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4494 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3822 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3932 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0658 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8594 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.637 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6887 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7612 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8418 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0162 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4132 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4241 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9729 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0078 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1446 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3571 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3863 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4769 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0213 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1176 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0192 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5174 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7612 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0162 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4241 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8418 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4132 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9729 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0078 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1446 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3571 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3863 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4769 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0213 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1176 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0192 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5174 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7521 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8634 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4343 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9502 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9962 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3807 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7521 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4343 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9962 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8634 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9502 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3807 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612982 2.660572 0.089852 2 6 0 -1.368220 1.505740 0.155879 3 6 0 -0.838007 0.317776 0.620633 4 6 0 0.664007 -0.154890 -0.828555 5 6 0 0.582786 0.891922 -1.726300 6 6 0 0.889045 2.188042 -1.359367 7 1 0 -1.038286 3.549806 -0.336427 8 1 0 -2.242275 1.447980 -0.469621 9 1 0 -0.042361 0.755860 -2.591891 10 1 0 1.670874 2.352638 -0.641285 11 1 0 0.752872 2.986025 -2.065070 12 1 0 0.132160 2.836360 0.843416 13 1 0 -1.434473 -0.575003 0.598085 14 1 0 -0.106745 0.349051 1.406938 15 1 0 1.431889 -0.135506 -0.077574 16 1 0 0.356705 -1.138592 -1.130602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381442 0.000000 3 C 2.412687 1.381442 0.000000 4 C 3.225058 2.802989 2.140001 0.000000 5 C 2.802926 2.779532 2.802926 1.381434 0.000000 6 C 2.140001 2.802989 3.225058 2.412827 1.381434 7 H 1.073934 2.128245 3.376699 4.106673 3.409395 8 H 2.106653 1.076363 2.106653 3.338338 3.141562 9 H 3.338455 3.141729 3.338455 2.106603 1.076369 10 H 2.417723 3.254043 3.468080 2.708606 2.120114 11 H 2.571997 3.409236 4.106513 3.376716 2.128135 12 H 1.074243 2.120000 2.708158 3.467841 3.253820 13 H 3.376699 2.128245 1.073934 2.572044 3.409395 14 H 2.708158 2.120000 1.074243 2.417735 3.253820 15 H 3.468080 3.254043 2.417723 1.074240 2.120114 16 H 4.106513 3.409236 2.571997 1.073935 2.128135 6 7 8 9 10 6 C 0.000000 7 H 2.572044 0.000000 8 H 3.338338 2.425902 0.000000 9 H 2.106603 3.726274 3.134116 0.000000 10 H 1.074240 2.977533 4.020026 3.047907 0.000000 11 H 1.073935 2.552314 3.725848 2.425607 1.808610 12 H 2.417735 1.808585 3.047886 4.019984 2.192251 13 H 4.106673 4.247862 2.425902 3.726274 4.444130 14 H 3.467841 3.761904 3.047886 4.019984 3.371869 15 H 2.708606 4.444130 4.020026 3.047907 2.562370 16 H 3.376716 4.955582 3.725848 2.425607 3.762334 11 12 13 14 15 11 H 0.000000 12 H 2.977747 0.000000 13 H 4.955582 3.761904 0.000000 14 H 4.443806 2.561511 1.808585 0.000000 15 H 3.762334 3.371869 2.977533 2.192251 0.000000 16 H 4.247663 4.443806 2.552314 2.977747 1.808610 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178355 1.070001 1.206344 2 6 0 0.413985 1.389767 0.000000 3 6 0 -0.178355 1.070001 -1.206344 4 6 0 -0.178355 -1.069999 -1.206413 5 6 0 0.413824 -1.389765 0.000000 6 6 0 -0.178355 -1.069999 1.206413 7 1 0 0.340146 1.276217 2.123931 8 1 0 1.475672 1.566904 0.000000 9 1 0 1.475466 -1.567212 0.000000 10 1 0 -1.249671 -1.096116 1.281185 11 1 0 0.340494 -1.276097 2.123832 12 1 0 -1.249699 1.096135 1.280755 13 1 0 0.340146 1.276217 -2.123931 14 1 0 -1.249699 1.096135 -1.280755 15 1 0 -1.249671 -1.096116 -1.281185 16 1 0 0.340494 -1.276097 -2.123832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349663 3.7587829 2.3802145 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8329398518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the checkpoint file: G:\computational labs\module 3\boat\rl_boatopt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602802473 A.U. after 1 cycles Convg = 0.7708D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.78D-14 4.38D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652927. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 30 vectors produced by pass 0 Test12= 3.55D-15 3.03D-09 XBig12= 7.60D-02 1.40D-01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.55D-15 3.03D-09 XBig12= 5.77D-03 2.83D-02. 30 vectors produced by pass 2 Test12= 3.55D-15 3.03D-09 XBig12= 9.25D-05 2.30D-03. 30 vectors produced by pass 3 Test12= 3.55D-15 3.03D-09 XBig12= 6.70D-07 1.37D-04. 30 vectors produced by pass 4 Test12= 3.55D-15 3.03D-09 XBig12= 5.52D-09 1.25D-05. 30 vectors produced by pass 5 Test12= 3.55D-15 3.03D-09 XBig12= 3.28D-11 9.41D-07. 26 vectors produced by pass 6 Test12= 3.55D-15 3.03D-09 XBig12= 1.75D-13 8.06D-08. 2 vectors produced by pass 7 Test12= 3.55D-15 3.03D-09 XBig12= 8.00D-16 3.84D-09. Inverted reduced A of dimension 208 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03910 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31347 -0.29214 Alpha virt. eigenvalues -- 0.14564 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43029 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00487 1.01014 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09472 1.12983 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25786 1.31745 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37361 1.40833 1.41337 Alpha virt. eigenvalues -- 1.43863 1.46682 1.47397 1.61230 1.78587 Alpha virt. eigenvalues -- 1.84863 1.86657 1.97389 2.11071 2.63468 Alpha virt. eigenvalues -- 2.69575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342130 0.439235 -0.105832 -0.020013 -0.032996 0.081173 2 C 0.439235 5.281989 0.439235 -0.032991 -0.086040 -0.032991 3 C -0.105832 0.439235 5.342130 0.081173 -0.032996 -0.020013 4 C -0.020013 -0.032991 0.081173 5.342118 0.439226 -0.105787 5 C -0.032996 -0.086040 -0.032996 0.439226 5.281989 0.439226 6 C 0.081173 -0.032991 -0.020013 -0.105787 0.439226 5.342118 7 H 0.392459 -0.044215 0.003247 0.000120 0.000417 -0.009494 8 H -0.043462 0.407750 -0.043462 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043470 0.407764 -0.043470 10 H -0.016282 -0.000075 0.000332 0.000912 -0.054296 0.395191 11 H -0.009494 0.000417 0.000120 0.003246 -0.044234 0.392459 12 H 0.395192 -0.054317 0.000908 0.000333 -0.000075 -0.016282 13 H 0.003247 -0.044215 0.392459 -0.009494 0.000417 0.000120 14 H 0.000908 -0.054317 0.395192 -0.016282 -0.000075 0.000333 15 H 0.000332 -0.000075 -0.016282 0.395191 -0.054296 0.000912 16 H 0.000120 0.000417 -0.009494 0.392459 -0.044234 0.003246 7 8 9 10 11 12 1 C 0.392459 -0.043462 0.000474 -0.016282 -0.009494 0.395192 2 C -0.044215 0.407750 -0.000293 -0.000075 0.000417 -0.054317 3 C 0.003247 -0.043462 0.000474 0.000332 0.000120 0.000908 4 C 0.000120 0.000474 -0.043470 0.000912 0.003246 0.000333 5 C 0.000417 -0.000293 0.407764 -0.054296 -0.044234 -0.000075 6 C -0.009494 0.000474 -0.043470 0.395191 0.392459 -0.016282 7 H 0.468322 -0.002368 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002368 0.469737 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469737 0.002373 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477405 -0.023481 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023481 0.468339 0.000227 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000227 0.477443 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002373 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000908 0.000332 0.000120 2 C -0.044215 -0.054317 -0.000075 0.000417 3 C 0.392459 0.395192 -0.016282 -0.009494 4 C -0.009494 -0.016282 0.395191 0.392459 5 C 0.000417 -0.000075 -0.054296 -0.044234 6 C 0.000120 0.000333 0.000912 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468322 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477443 -0.001575 0.000227 15 H 0.000226 -0.001575 0.477405 -0.023481 16 H -0.000081 0.000227 -0.023481 0.468339 Mulliken atomic charges: 1 1 C -0.427192 2 C -0.219514 3 C -0.427192 4 C -0.427216 5 C -0.219503 6 C -0.427216 7 H 0.214952 8 H 0.208755 9 H 0.208762 10 H 0.217635 11 H 0.214951 12 H 0.217620 13 H 0.214952 14 H 0.217620 15 H 0.217635 16 H 0.214951 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005380 2 C -0.010759 3 C 0.005380 4 C 0.005369 5 C -0.010740 6 C 0.005369 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064394 2 C -0.168915 3 C 0.064394 4 C 0.064350 5 C -0.168839 6 C 0.064350 7 H 0.004938 8 H 0.022906 9 H 0.022882 10 H 0.003702 11 H 0.004925 12 H 0.003674 13 H 0.004938 14 H 0.003674 15 H 0.003702 16 H 0.004925 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073006 2 C -0.146009 3 C 0.073006 4 C 0.072977 5 C -0.145957 6 C 0.072977 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1583 Y= 0.0000 Z= 0.0000 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1430 YY= -44.8237 ZZ= -35.7147 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7508 YY= -5.9299 ZZ= 3.1791 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4129 YYY= -0.0007 ZZZ= 0.0000 XYY= 2.2481 XXY= -0.0010 XXZ= 0.0000 XZZ= 1.4211 YZZ= 0.0015 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1399 YYYY= -435.1759 ZZZZ= -307.7682 XXXY= -0.0009 XXXZ= 0.0000 YYYX= -0.0052 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.9965 XXZZ= -68.2306 YYZZ= -116.4747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288329398518D+02 E-N=-9.960115644717D+02 KE= 2.312136994423D+02 Symmetry A' KE= 1.504208298950D+02 Symmetry A" KE= 8.079286954725D+01 Exact polarizability: 50.334 0.000 63.747 0.000 0.000 74.237 Approx polarizability: 47.595 0.001 59.556 0.000 0.000 74.158 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9692 -2.5610 -1.5575 -1.4536 0.0011 0.0024 Low frequencies --- 0.0066 155.2506 382.0147 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- -839.9692 155.2506 382.0147 Red. masses -- 8.4528 2.2249 5.3923 Frc consts -- 3.5138 0.0316 0.4636 IR Inten -- 1.6158 0.0000 0.0609 Raman Activ -- 27.0121 0.1942 42.1130 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.40 -0.06 0.16 0.01 0.04 0.00 0.29 0.01 2 6 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 3 6 -0.03 -0.40 -0.06 -0.16 -0.01 0.04 0.00 0.29 -0.01 4 6 -0.03 0.40 -0.06 0.16 -0.01 -0.04 0.00 -0.29 -0.01 5 6 0.00 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 6 6 0.03 -0.40 -0.06 -0.16 0.01 -0.04 0.00 -0.29 0.01 7 1 0.03 0.02 0.01 0.33 -0.05 -0.04 -0.01 0.28 0.02 8 1 0.00 0.00 0.05 0.00 0.00 -0.19 -0.03 0.36 0.00 9 1 0.00 0.00 0.05 0.00 0.00 0.19 -0.03 -0.36 0.00 10 1 0.03 0.27 -0.06 -0.17 0.12 -0.22 0.00 -0.08 0.00 11 1 0.03 -0.02 0.01 -0.33 -0.05 0.04 -0.01 -0.28 0.02 12 1 0.03 -0.27 -0.06 0.17 0.12 0.22 0.00 0.08 0.00 13 1 -0.03 -0.02 0.01 -0.33 0.05 -0.04 -0.01 0.28 -0.02 14 1 -0.03 0.27 -0.06 -0.17 -0.12 0.22 0.00 0.08 0.00 15 1 -0.03 -0.27 -0.06 0.17 -0.12 -0.22 0.00 -0.08 0.00 16 1 -0.03 0.02 0.01 0.33 0.05 0.04 -0.01 -0.28 -0.02 4 5 6 A" A' A' Frequencies -- 395.2224 441.8356 459.2412 Red. masses -- 4.5463 2.1411 2.1492 Frc consts -- 0.4184 0.2463 0.2671 IR Inten -- 0.0000 12.2038 0.0283 Raman Activ -- 21.0850 18.1866 1.7804 Depolar (P) -- 0.7500 0.7500 0.1188 Depolar (U) -- 0.8571 0.8571 0.2123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.21 0.16 0.09 -0.08 0.00 0.05 -0.07 0.04 2 6 0.00 0.00 0.14 -0.01 0.15 0.00 -0.10 0.14 0.00 3 6 0.04 -0.21 0.16 0.09 -0.08 0.00 0.05 -0.07 -0.04 4 6 -0.04 -0.21 -0.16 -0.09 -0.08 0.00 0.05 0.07 -0.05 5 6 0.00 0.00 -0.14 0.01 0.15 0.00 -0.13 -0.13 0.00 6 6 0.04 0.21 -0.16 -0.09 -0.08 0.00 0.05 0.07 0.05 7 1 -0.04 0.23 0.16 0.09 -0.04 0.00 0.11 0.03 -0.02 8 1 0.00 0.00 0.17 -0.07 0.54 0.00 -0.16 0.48 0.00 9 1 0.00 0.00 -0.17 0.07 0.54 0.00 -0.18 -0.45 0.00 10 1 0.04 0.22 -0.17 -0.09 -0.24 -0.06 0.07 0.17 0.24 11 1 0.04 0.23 -0.16 -0.09 -0.04 0.00 0.17 -0.03 -0.03 12 1 -0.04 0.22 0.17 0.09 -0.24 0.06 0.05 -0.19 0.16 13 1 0.04 -0.23 0.16 0.09 -0.04 0.00 0.11 0.03 0.02 14 1 0.04 -0.22 0.17 0.09 -0.24 -0.06 0.05 -0.19 -0.16 15 1 -0.04 -0.22 -0.17 -0.09 -0.24 0.06 0.07 0.17 -0.24 16 1 -0.04 -0.23 -0.16 -0.09 -0.04 0.00 0.17 -0.03 0.03 7 8 9 A' A' A' Frequencies -- 459.7828 494.1994 858.4948 Red. masses -- 1.7212 1.8142 1.4369 Frc consts -- 0.2144 0.2611 0.6240 IR Inten -- 2.7512 0.0413 0.1262 Raman Activ -- 0.6510 8.2001 5.1436 Depolar (P) -- 0.7231 0.1988 0.7302 Depolar (U) -- 0.8393 0.3317 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.09 0.02 0.05 0.09 -0.01 0.00 -0.03 2 6 0.13 0.02 0.00 -0.08 -0.10 0.00 0.00 0.13 0.00 3 6 -0.03 -0.01 0.09 0.02 0.05 -0.09 -0.01 0.00 0.03 4 6 0.02 -0.02 -0.08 0.02 -0.05 -0.08 -0.01 0.00 0.03 5 6 -0.11 0.04 0.00 -0.08 0.10 0.00 0.00 -0.13 0.00 6 6 0.02 -0.02 0.08 0.02 -0.05 0.08 -0.01 0.00 -0.03 7 1 -0.29 0.03 0.04 0.25 -0.01 -0.03 0.13 -0.38 -0.03 8 1 0.11 0.09 0.00 -0.04 -0.31 0.00 0.07 -0.23 0.00 9 1 -0.08 0.17 0.00 -0.04 0.31 0.00 0.07 0.23 0.00 10 1 0.04 -0.10 0.34 0.04 -0.12 0.32 0.00 -0.21 0.08 11 1 0.26 0.04 -0.04 0.25 0.01 -0.03 0.13 0.38 -0.03 12 1 -0.05 -0.07 -0.38 0.04 0.12 0.32 0.00 0.21 0.08 13 1 -0.29 0.03 -0.04 0.25 -0.01 0.03 0.13 -0.38 0.03 14 1 -0.05 -0.07 0.38 0.04 0.12 -0.32 0.00 0.21 -0.08 15 1 0.04 -0.10 -0.34 0.04 -0.12 -0.32 0.00 -0.21 -0.08 16 1 0.26 0.04 0.04 0.25 0.01 0.03 0.13 0.38 0.03 10 11 12 A" A' A" Frequencies -- 865.4200 872.0844 886.0910 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8549 71.8062 7.4301 Raman Activ -- 1.1321 6.2469 0.6291 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 -0.02 -0.03 -0.03 -0.03 0.01 -0.02 2 6 0.00 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 3 6 -0.03 0.04 -0.03 -0.02 -0.03 0.03 0.03 -0.01 -0.02 4 6 -0.03 -0.04 -0.03 0.02 -0.03 -0.03 0.03 0.01 -0.02 5 6 0.00 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 6 6 0.03 0.04 -0.03 0.02 -0.03 0.03 -0.03 -0.01 -0.02 7 1 -0.04 -0.29 0.06 0.04 -0.38 0.01 0.20 -0.37 -0.07 8 1 0.00 0.00 0.06 0.09 -0.39 0.00 0.00 0.00 0.09 9 1 0.00 0.00 0.06 -0.09 -0.39 0.00 0.00 0.00 0.09 10 1 0.03 0.37 -0.12 0.02 0.12 -0.02 -0.01 -0.18 0.18 11 1 -0.04 0.29 0.06 -0.04 -0.38 -0.01 0.20 0.37 -0.07 12 1 0.03 -0.37 -0.12 -0.02 0.12 0.02 -0.02 0.18 0.18 13 1 0.04 0.29 0.06 0.04 -0.38 -0.01 -0.20 0.37 -0.07 14 1 -0.03 0.37 -0.12 -0.02 0.12 -0.02 0.02 -0.18 0.18 15 1 -0.03 -0.37 -0.12 0.02 0.12 0.02 0.01 0.18 0.18 16 1 0.04 -0.29 0.06 -0.04 -0.38 0.01 -0.20 -0.37 -0.07 13 14 15 A" A" A' Frequencies -- 981.2442 1085.2261 1105.8466 Red. masses -- 1.2295 1.0423 1.8279 Frc consts -- 0.6975 0.7232 1.3170 IR Inten -- 0.0000 0.0000 2.6496 Raman Activ -- 0.7784 3.8278 7.1368 Depolar (P) -- 0.7500 0.7500 0.0481 Depolar (U) -- 0.8571 0.8571 0.0919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.03 0.02 0.01 0.01 -0.01 0.04 -0.11 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.11 0.00 3 6 0.07 0.00 -0.03 -0.02 -0.01 0.01 -0.01 0.04 0.11 4 6 -0.07 0.00 0.03 0.02 -0.01 -0.01 -0.01 -0.04 0.11 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.11 0.00 6 6 0.07 0.00 0.03 -0.02 0.01 -0.01 -0.01 -0.04 -0.11 7 1 0.19 -0.27 -0.11 -0.14 -0.25 0.15 0.23 -0.18 -0.20 8 1 0.00 0.00 0.14 0.00 0.00 -0.19 -0.11 0.41 0.00 9 1 0.00 0.00 -0.14 0.00 0.00 0.19 -0.11 -0.41 0.00 10 1 0.04 0.27 -0.20 -0.01 0.24 0.26 0.01 0.09 0.07 11 1 -0.19 -0.27 0.11 0.14 -0.25 -0.15 0.23 0.18 -0.20 12 1 -0.04 0.27 0.20 0.01 0.24 -0.26 0.01 -0.09 0.07 13 1 -0.19 0.27 -0.11 0.14 0.25 0.15 0.23 -0.18 0.20 14 1 0.04 -0.27 0.20 -0.01 -0.24 -0.26 0.01 -0.09 -0.07 15 1 -0.04 -0.27 -0.20 0.01 -0.24 0.26 0.01 0.09 -0.07 16 1 0.19 0.27 0.11 -0.14 0.25 -0.15 0.23 0.18 0.20 16 17 18 A" A' A' Frequencies -- 1119.2896 1131.1419 1160.6905 Red. masses -- 1.0766 1.9130 1.2593 Frc consts -- 0.7947 1.4421 0.9995 IR Inten -- 0.2041 26.4773 0.1532 Raman Activ -- 0.0001 0.1133 19.3024 Depolar (P) -- 0.7500 0.7500 0.3198 Depolar (U) -- 0.8571 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 0.01 0.01 0.14 0.00 -0.03 -0.06 2 6 0.00 0.00 0.00 0.03 0.03 0.00 -0.02 0.03 0.00 3 6 0.03 0.01 -0.02 0.01 0.01 -0.14 0.00 -0.03 0.06 4 6 0.03 -0.01 -0.02 -0.01 0.01 0.14 0.00 0.03 0.06 5 6 0.00 0.00 0.00 -0.03 0.03 0.00 -0.02 -0.03 0.00 6 6 -0.03 0.01 -0.02 -0.01 0.01 -0.14 0.00 0.03 -0.06 7 1 0.15 0.19 -0.17 -0.27 -0.05 0.32 0.10 0.36 -0.20 8 1 0.00 0.00 0.26 0.07 -0.18 0.00 0.00 -0.13 0.00 9 1 0.00 0.00 0.26 -0.07 -0.18 0.00 0.00 0.13 0.00 10 1 -0.01 0.25 0.25 0.01 -0.17 0.08 0.01 -0.24 0.03 11 1 0.15 -0.19 -0.17 0.27 -0.05 -0.32 0.10 -0.36 -0.20 12 1 -0.01 -0.25 0.25 -0.01 -0.17 -0.08 0.01 0.24 0.03 13 1 -0.15 -0.19 -0.17 -0.27 -0.05 -0.32 0.10 0.36 0.20 14 1 0.01 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 15 1 0.01 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 16 1 -0.15 0.19 -0.17 0.27 -0.05 0.32 0.10 -0.36 0.20 19 20 21 A' A' A" Frequencies -- 1162.5754 1188.2066 1198.1487 Red. masses -- 1.2210 1.2190 1.2364 Frc consts -- 0.9724 1.0140 1.0458 IR Inten -- 31.5056 0.0000 0.0000 Raman Activ -- 2.9789 5.4277 6.9380 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2608 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.02 0.04 0.00 -0.07 0.01 2 6 0.04 -0.06 0.00 0.05 -0.03 0.00 0.00 0.00 0.01 3 6 -0.03 0.03 -0.02 -0.02 -0.02 -0.04 0.00 0.07 0.01 4 6 0.03 0.03 0.02 -0.02 0.02 -0.04 0.00 0.07 -0.01 5 6 -0.04 -0.06 0.00 0.05 0.03 0.00 0.00 0.00 -0.01 6 6 0.03 0.03 -0.02 -0.02 0.02 0.04 0.00 -0.07 -0.01 7 1 0.02 -0.35 0.07 -0.02 -0.03 0.06 -0.04 0.33 -0.05 8 1 -0.05 0.46 0.00 -0.03 0.44 0.00 0.00 0.00 0.02 9 1 0.05 0.46 0.00 -0.03 -0.44 0.00 0.00 0.00 -0.02 10 1 0.03 0.09 -0.02 -0.03 -0.38 0.02 0.00 0.36 0.02 11 1 -0.02 -0.35 -0.07 -0.02 0.03 0.06 0.04 0.33 0.05 12 1 -0.03 0.09 0.02 -0.03 0.38 0.02 0.00 0.36 -0.02 13 1 0.02 -0.35 -0.07 -0.02 -0.03 -0.06 0.04 -0.33 -0.05 14 1 -0.03 0.09 -0.02 -0.03 0.38 -0.02 0.00 -0.36 -0.02 15 1 0.03 0.09 0.02 -0.03 -0.38 -0.02 0.00 -0.36 0.02 16 1 -0.02 -0.35 0.07 -0.02 0.03 -0.06 -0.04 -0.33 0.05 22 23 24 A' A" A' Frequencies -- 1218.4656 1396.5531 1403.1257 Red. masses -- 1.2707 1.4487 2.0928 Frc consts -- 1.1115 1.6648 2.4276 IR Inten -- 20.3699 3.5345 2.1058 Raman Activ -- 3.2397 7.0419 2.6128 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.03 0.05 -0.02 -0.05 0.09 0.03 -0.02 2 6 0.00 -0.02 0.00 0.00 0.00 0.10 -0.17 -0.04 0.00 3 6 0.00 0.07 0.03 -0.05 0.02 -0.05 0.09 0.03 0.02 4 6 0.00 0.07 -0.03 -0.05 -0.02 -0.05 -0.09 0.03 -0.02 5 6 0.00 -0.02 0.00 0.00 0.00 0.10 0.17 -0.04 0.00 6 6 0.00 0.07 0.03 0.05 0.02 -0.05 -0.09 0.03 0.02 7 1 0.09 -0.13 -0.05 0.06 0.11 -0.08 -0.04 -0.15 0.07 8 1 0.02 -0.15 0.00 0.00 0.00 0.50 -0.18 -0.04 0.00 9 1 -0.02 -0.14 0.00 0.00 0.00 0.50 0.18 -0.04 0.00 10 1 -0.01 -0.45 -0.06 0.05 -0.23 -0.20 -0.07 0.06 0.41 11 1 -0.09 -0.13 0.05 0.06 -0.11 -0.08 0.04 -0.15 -0.07 12 1 0.01 -0.45 0.06 0.05 0.23 -0.20 0.07 0.06 -0.41 13 1 0.09 -0.13 0.05 -0.06 -0.11 -0.08 -0.04 -0.15 -0.07 14 1 0.01 -0.45 -0.06 -0.05 -0.23 -0.20 0.07 0.06 0.41 15 1 -0.01 -0.45 0.06 -0.05 0.23 -0.20 -0.07 0.06 -0.41 16 1 -0.09 -0.13 -0.05 -0.06 0.11 -0.08 0.04 -0.15 0.07 25 26 27 A' A" A" Frequencies -- 1417.6792 1423.6028 1583.0204 Red. masses -- 1.8758 1.3467 1.3352 Frc consts -- 2.2212 1.6081 1.9713 IR Inten -- 0.1061 0.0000 10.4168 Raman Activ -- 9.9369 8.8673 0.0176 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.01 0.06 0.02 -0.04 -0.03 -0.02 -0.01 2 6 0.15 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.11 3 6 -0.08 -0.01 -0.01 -0.06 -0.02 -0.04 0.03 0.02 -0.01 4 6 -0.08 0.01 -0.01 0.06 -0.02 0.04 0.03 -0.02 -0.01 5 6 0.15 -0.03 0.00 0.00 0.00 -0.07 0.00 0.00 0.11 6 6 -0.08 0.01 0.01 -0.06 0.02 0.04 -0.03 0.02 -0.01 7 1 0.06 0.10 -0.08 0.06 -0.01 -0.05 0.24 0.08 -0.19 8 1 0.17 0.02 0.00 0.00 0.00 0.62 0.00 0.00 -0.49 9 1 0.16 -0.02 0.00 0.00 0.00 -0.62 0.00 0.00 -0.49 10 1 -0.06 0.20 0.39 -0.05 0.03 0.19 -0.03 0.01 -0.15 11 1 0.06 -0.10 -0.08 -0.06 -0.01 0.05 0.24 -0.08 -0.19 12 1 -0.06 -0.20 0.39 0.05 0.02 -0.19 -0.03 -0.01 -0.15 13 1 0.06 0.10 0.08 -0.06 0.01 -0.05 -0.24 -0.08 -0.19 14 1 -0.06 -0.20 -0.39 -0.05 -0.02 -0.19 0.03 0.01 -0.15 15 1 -0.06 0.20 -0.39 0.05 -0.03 0.19 0.03 -0.01 -0.15 16 1 0.06 -0.10 0.08 0.06 0.01 0.05 -0.24 0.08 -0.19 28 29 30 A" A' A" Frequencies -- 1599.7588 1671.4496 1687.0899 Red. masses -- 1.1983 1.2691 1.5069 Frc consts -- 1.8068 2.0890 2.5270 IR Inten -- 0.0000 0.5769 0.0557 Raman Activ -- 9.3346 3.5397 23.4313 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.04 0.01 -0.06 -0.02 0.02 0.07 2 6 0.00 0.00 0.08 -0.03 -0.02 0.00 0.00 0.00 -0.10 3 6 0.03 0.00 0.01 0.04 0.01 0.06 0.02 -0.02 0.07 4 6 -0.03 0.00 -0.01 -0.04 0.01 -0.06 0.02 0.02 0.07 5 6 0.00 0.00 -0.08 0.03 -0.02 0.00 0.00 0.00 -0.10 6 6 0.03 0.00 -0.01 -0.04 0.01 0.06 -0.02 -0.02 0.07 7 1 0.30 0.03 -0.19 -0.33 -0.03 0.16 0.27 -0.06 -0.08 8 1 0.00 0.00 -0.29 -0.04 0.00 0.00 0.00 0.00 0.24 9 1 0.00 0.00 0.29 0.04 0.00 0.00 0.00 0.00 0.24 10 1 0.04 -0.05 0.26 -0.06 0.04 -0.32 -0.05 0.09 -0.34 11 1 -0.30 0.03 0.19 0.33 -0.03 -0.16 0.27 0.06 -0.08 12 1 -0.04 -0.05 -0.26 0.06 0.04 0.32 -0.05 -0.09 -0.34 13 1 -0.30 -0.03 -0.19 -0.33 -0.03 -0.16 -0.27 0.06 -0.08 14 1 0.04 0.05 -0.26 0.06 0.04 -0.32 0.05 0.09 -0.34 15 1 -0.04 0.05 0.26 -0.06 0.04 0.32 0.05 -0.09 -0.34 16 1 0.30 -0.03 0.19 0.33 -0.03 0.16 -0.27 -0.06 -0.08 31 32 33 A' A" A' Frequencies -- 1687.1650 1747.5968 3302.0494 Red. masses -- 1.2401 2.8551 1.0709 Frc consts -- 2.0798 5.1375 6.8794 IR Inten -- 8.4675 0.0000 0.3729 Raman Activ -- 10.5287 22.2505 20.5802 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.06 -0.03 -0.02 0.12 0.01 0.00 -0.02 2 6 -0.03 -0.02 0.00 0.00 0.00 -0.22 0.04 0.01 0.00 3 6 0.04 0.01 0.06 0.03 0.02 0.12 0.01 0.00 0.02 4 6 0.04 -0.01 0.06 -0.03 0.02 -0.12 -0.01 0.00 -0.02 5 6 -0.03 0.02 0.00 0.00 0.00 0.22 -0.04 0.01 0.00 6 6 0.04 -0.01 -0.06 0.03 -0.02 -0.12 -0.01 0.00 0.02 7 1 -0.33 -0.01 0.16 0.20 -0.01 0.00 0.13 0.05 0.22 8 1 -0.04 0.00 0.00 0.00 0.00 0.38 -0.53 -0.09 0.00 9 1 -0.04 0.00 0.00 0.00 0.00 -0.38 0.54 -0.09 0.00 10 1 0.06 -0.07 0.32 0.08 -0.01 0.30 0.19 0.00 -0.01 11 1 -0.33 0.01 0.16 -0.20 -0.01 0.00 -0.13 0.05 -0.22 12 1 0.06 0.07 0.32 -0.08 -0.01 -0.30 -0.19 0.00 0.01 13 1 -0.33 -0.01 -0.16 -0.20 0.01 0.00 0.13 0.05 -0.22 14 1 0.06 0.07 -0.32 0.08 0.01 -0.30 -0.19 0.00 -0.01 15 1 0.06 -0.07 -0.32 -0.08 0.01 0.30 0.19 0.00 0.01 16 1 -0.33 0.01 -0.16 0.20 0.01 0.00 -0.13 0.05 0.22 34 35 36 A" A' A' Frequencies -- 3302.8784 3307.3548 3309.0026 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8063 6.9704 6.9382 IR Inten -- 0.0000 27.4476 31.1162 Raman Activ -- 26.9809 77.5422 2.2194 Depolar (P) -- 0.7500 0.7020 0.7498 Depolar (U) -- 0.8571 0.8249 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.00 0.00 0.01 0.02 0.00 -0.02 2 6 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00 3 6 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.02 0.00 0.02 4 6 0.02 0.00 0.03 0.00 0.00 -0.01 -0.02 0.00 -0.02 5 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 6 6 -0.02 0.00 0.03 0.00 0.00 0.01 -0.02 0.00 0.02 7 1 0.16 0.05 0.26 -0.09 -0.03 -0.15 0.10 0.03 0.17 8 1 0.00 0.00 0.00 0.64 0.11 0.00 0.42 0.07 0.00 9 1 0.00 0.00 0.00 0.64 -0.11 0.00 -0.40 0.07 0.00 10 1 0.39 0.00 -0.02 0.06 0.00 0.00 0.35 0.00 -0.02 11 1 -0.16 0.05 -0.26 -0.09 0.03 -0.15 -0.10 0.03 -0.17 12 1 -0.39 0.00 0.02 0.07 0.00 0.00 -0.35 0.00 0.02 13 1 -0.16 -0.05 0.26 -0.09 -0.03 0.15 0.10 0.03 -0.17 14 1 0.39 0.00 0.02 0.07 0.00 0.00 -0.35 0.00 -0.02 15 1 -0.39 0.00 -0.02 0.06 0.00 0.00 0.35 0.00 0.02 16 1 0.16 -0.05 -0.26 -0.09 0.03 0.15 -0.10 0.03 0.17 37 38 39 A" A' A" Frequencies -- 3317.5082 3324.6478 3379.7991 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8456 6.9320 7.5046 IR Inten -- 30.9420 1.0982 0.0000 Raman Activ -- 0.2741 361.9847 23.4765 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.02 0.00 0.03 0.04 0.01 0.03 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.02 0.00 -0.03 -0.04 -0.01 0.03 4 6 -0.02 -0.01 -0.03 -0.02 0.00 -0.03 0.04 -0.01 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.01 -0.03 -0.02 0.00 0.03 -0.04 0.01 -0.03 7 1 0.17 0.06 0.29 -0.15 -0.05 -0.26 -0.19 -0.07 -0.34 8 1 0.00 0.00 0.00 -0.22 -0.04 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.04 0.00 0.00 0.00 0.00 10 1 -0.36 0.00 0.02 0.36 0.00 -0.02 0.30 0.00 -0.03 11 1 0.17 -0.06 0.29 -0.15 0.05 -0.26 0.19 -0.07 0.34 12 1 -0.36 0.00 0.02 0.36 0.00 -0.02 -0.30 0.00 0.03 13 1 -0.17 -0.06 0.29 -0.15 -0.05 0.26 0.19 0.07 -0.34 14 1 0.36 0.00 0.02 0.36 0.00 0.02 0.30 0.00 0.03 15 1 0.36 0.00 0.02 0.36 0.00 0.02 -0.30 0.00 -0.03 16 1 -0.17 0.06 0.29 -0.15 0.05 0.26 -0.19 0.07 0.34 40 41 42 A' A" A' Frequencies -- 3383.9014 3396.8455 3403.6724 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5770 12.5431 40.1136 Raman Activ -- 36.0716 92.0611 97.7219 Depolar (P) -- 0.7500 0.7500 0.6038 Depolar (U) -- 0.8571 0.8571 0.7530 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 0.02 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.04 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 4 6 -0.04 0.01 0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.04 0.01 -0.03 -0.04 0.01 -0.02 0.04 0.00 0.02 7 1 -0.18 -0.07 -0.33 0.17 0.07 0.31 -0.17 -0.06 -0.30 8 1 -0.15 -0.03 0.00 0.00 0.00 0.00 -0.13 -0.02 0.00 9 1 0.15 -0.03 0.00 0.00 0.00 0.00 -0.13 0.02 0.00 10 1 0.30 0.00 -0.03 0.34 0.00 -0.03 -0.34 0.00 0.03 11 1 0.18 -0.07 0.33 0.17 -0.07 0.31 -0.17 0.06 -0.30 12 1 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 0.00 0.03 13 1 -0.18 -0.07 0.33 -0.17 -0.07 0.31 -0.17 -0.06 0.30 14 1 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 0.00 -0.03 15 1 0.30 0.00 0.03 -0.34 0.00 -0.03 -0.34 0.00 -0.03 16 1 0.18 -0.07 -0.33 -0.17 0.07 0.31 -0.17 0.06 0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96132 480.13979 758.22628 X 0.00002 0.00000 1.00000 Y 1.00000 0.00000 -0.00002 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53497 3.75878 2.38021 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.3 (Joules/Mol) 95.30265 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.37 549.63 568.64 635.70 660.74 (Kelvin) 661.52 711.04 1235.18 1245.14 1254.73 1274.89 1411.79 1561.40 1591.06 1610.41 1627.46 1669.97 1672.68 1709.56 1723.87 1753.10 2009.33 2018.78 2039.72 2048.24 2277.61 2301.69 2404.84 2427.34 2427.45 2514.40 4750.91 4752.10 4758.54 4760.91 4773.15 4783.42 4862.77 4868.67 4887.30 4897.12 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257473D-56 -56.589269 -130.301606 Total V=0 0.185342D+14 13.267975 30.550641 Vib (Bot) 0.646523D-69 -69.189416 -159.314518 Vib (Bot) 1 0.130406D+01 0.115299 0.265486 Vib (Bot) 2 0.472627D+00 -0.325481 -0.749448 Vib (Bot) 3 0.452549D+00 -0.344335 -0.792860 Vib (Bot) 4 0.390685D+00 -0.408174 -0.939855 Vib (Bot) 5 0.370600D+00 -0.431095 -0.992632 Vib (Bot) 6 0.369998D+00 -0.431801 -0.994258 Vib (Bot) 7 0.334273D+00 -0.475899 -1.095798 Vib (V=0) 0.465401D+01 0.667827 1.537729 Vib (V=0) 1 0.189663D+01 0.277983 0.640080 Vib (V=0) 2 0.118802D+01 0.074825 0.172291 Vib (V=0) 3 0.117439D+01 0.069812 0.160748 Vib (V=0) 4 0.113453D+01 0.054818 0.126223 Vib (V=0) 5 0.112237D+01 0.050136 0.115442 Vib (V=0) 6 0.112201D+01 0.049997 0.115123 Vib (V=0) 7 0.110145D+01 0.041964 0.096625 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136254D+06 5.134350 11.822278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002747 0.000000099 0.000000293 2 6 0.000001978 0.000000490 0.000003001 3 6 0.000002694 -0.000000460 0.000000420 4 6 -0.000021040 -0.000001377 0.000003181 5 6 0.000026282 -0.000007010 -0.000019799 6 6 -0.000020294 0.000006390 0.000001422 7 1 -0.000006869 -0.000005954 -0.000001394 8 1 -0.000005954 0.000001064 0.000002171 9 1 -0.000012684 0.000002846 0.000007184 10 1 0.000003276 -0.000002818 0.000002842 11 1 0.000014135 -0.000001644 -0.000003122 12 1 0.000002381 0.000007190 0.000003238 13 1 -0.000005728 0.000005923 -0.000004085 14 1 0.000001170 -0.000005417 0.000006094 15 1 0.000003846 0.000003117 0.000001497 16 1 0.000014059 -0.000002438 -0.000002942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026282 RMS 0.000008055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010661 RMS 0.000003431 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08519 0.08741 0.10154 0.13075 0.13197 Eigenvalues --- 0.14246 0.16303 0.22101 0.38563 0.38613 Eigenvalues --- 0.38965 0.39089 0.39276 0.39610 0.39768 Eigenvalues --- 0.39803 0.39882 0.40185 0.40265 0.48022 Eigenvalues --- 0.48506 0.57780 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R13 1 -0.55519 0.55519 0.14997 -0.14997 -0.14996 R10 D34 D41 D6 D21 1 0.14996 -0.11747 -0.11747 0.11742 0.11742 Angle between quadratic step and forces= 47.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013783 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.07D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00001 0.00001 2.61055 R2 4.04402 0.00001 0.00000 -0.00003 -0.00003 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R5 2.61055 0.00000 0.00000 0.00001 0.00001 2.61055 R6 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R7 4.04402 0.00001 0.00000 -0.00003 -0.00003 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R10 2.61053 0.00000 0.00000 0.00002 0.00002 2.61055 R11 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61053 0.00000 0.00000 0.00002 0.00002 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08823 0.00000 0.00000 -0.00013 -0.00013 2.08810 A3 2.07429 0.00000 0.00000 0.00010 0.00010 2.07439 A4 1.76399 0.00000 0.00000 0.00007 0.00007 1.76406 A5 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12366 0.00000 0.00000 0.00013 0.00013 2.12379 A8 2.04995 0.00000 0.00000 -0.00006 -0.00006 2.04989 A9 2.04995 0.00000 0.00000 -0.00006 -0.00006 2.04989 A10 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08823 0.00000 0.00000 -0.00013 -0.00013 2.08810 A12 2.07429 0.00000 0.00000 0.00010 0.00010 2.07439 A13 1.76399 0.00000 0.00000 0.00007 0.00007 1.76406 A14 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80436 0.00000 0.00000 0.00006 0.00006 1.80442 A17 1.59511 0.00000 0.00000 0.00001 0.00001 1.59512 A18 1.76393 0.00001 0.00000 0.00013 0.00013 1.76406 A19 2.07449 0.00000 0.00000 -0.00010 -0.00010 2.07439 A20 2.08806 0.00000 0.00000 0.00004 0.00004 2.08810 A21 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00165 A22 2.12389 0.00000 0.00000 -0.00010 -0.00010 2.12379 A23 2.04988 0.00000 0.00000 0.00002 0.00002 2.04989 A24 2.04988 0.00000 0.00000 0.00002 0.00002 2.04989 A25 1.80436 0.00000 0.00000 0.00006 0.00006 1.80442 A26 1.59511 0.00000 0.00000 0.00001 0.00001 1.59512 A27 1.76393 0.00001 0.00000 0.00013 0.00013 1.76406 A28 2.07449 0.00000 0.00000 -0.00010 -0.00010 2.07439 A29 2.08806 0.00000 0.00000 0.00004 0.00004 2.08810 A30 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00165 D1 1.13030 0.00000 0.00000 -0.00015 -0.00015 1.13015 D2 -1.63785 0.00000 0.00000 -0.00016 -0.00016 -1.63801 D3 3.07206 0.00000 0.00000 -0.00012 -0.00012 3.07194 D4 0.30392 0.00000 0.00000 -0.00013 -0.00013 0.30379 D5 -0.60081 0.00000 0.00000 -0.00018 -0.00018 -0.60100 D6 2.91423 0.00000 0.00000 -0.00019 -0.00019 2.91404 D7 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D8 -2.09692 0.00000 0.00000 0.00023 0.00023 -2.09669 D9 2.17044 0.00000 0.00000 0.00026 0.00026 2.17070 D10 -2.17095 0.00000 0.00000 0.00025 0.00025 -2.17070 D11 2.01545 0.00000 0.00000 0.00034 0.00034 2.01580 D12 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D13 2.09645 0.00000 0.00000 0.00024 0.00024 2.09669 D14 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D15 -2.01616 0.00000 0.00000 0.00036 0.00036 -2.01580 D16 -1.13030 0.00000 0.00000 0.00015 0.00015 -1.13015 D17 -3.07206 0.00000 0.00000 0.00012 0.00012 -3.07194 D18 0.60081 0.00000 0.00000 0.00018 0.00018 0.60100 D19 1.63785 0.00000 0.00000 0.00016 0.00016 1.63801 D20 -0.30392 0.00000 0.00000 0.00013 0.00013 -0.30379 D21 -2.91423 0.00000 0.00000 0.00019 0.00019 -2.91404 D22 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D23 2.09692 0.00000 0.00000 -0.00023 -0.00023 2.09669 D24 -2.17044 0.00000 0.00000 -0.00026 -0.00026 -2.17070 D25 2.17095 0.00000 0.00000 -0.00025 -0.00025 2.17070 D26 -2.01545 0.00000 0.00000 -0.00034 -0.00034 -2.01580 D27 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D28 -2.09645 0.00000 0.00000 -0.00024 -0.00024 -2.09669 D29 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D30 2.01616 0.00000 0.00000 -0.00036 -0.00036 2.01580 D31 1.13014 0.00000 0.00000 0.00001 0.00001 1.13015 D32 -1.63822 0.00000 0.00000 0.00022 0.00022 -1.63801 D33 -0.60099 0.00000 0.00000 0.00000 0.00000 -0.60100 D34 2.91383 0.00000 0.00000 0.00020 0.00020 2.91404 D35 3.07171 0.00001 0.00000 0.00023 0.00023 3.07194 D36 0.30335 0.00001 0.00000 0.00044 0.00044 0.30379 D37 -1.13014 0.00000 0.00000 -0.00001 -0.00001 -1.13015 D38 0.60099 0.00000 0.00000 0.00000 0.00000 0.60100 D39 -3.07171 -0.00001 0.00000 -0.00023 -0.00023 -3.07194 D40 1.63822 0.00000 0.00000 -0.00022 -0.00022 1.63801 D41 -2.91383 0.00000 0.00000 -0.00020 -0.00020 -2.91404 D42 -0.30335 -0.00001 0.00000 -0.00044 -0.00044 -0.30379 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.758140D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3854 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6469 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8478 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.069 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3939 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6861 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.677 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4537 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4537 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3854 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6469 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8478 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.069 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3939 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6861 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3822 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3932 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0658 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8594 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.637 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6887 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.69 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4494 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4494 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3822 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3932 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0658 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8594 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.637 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6887 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7612 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8418 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0162 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4132 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4241 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9729 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0078 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1446 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3571 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3863 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4769 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0213 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1176 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0192 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5174 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7612 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0162 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4241 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8418 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4132 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9729 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0078 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1446 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3571 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3863 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4769 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0213 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1176 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0192 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5174 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7521 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8634 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4343 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9502 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9962 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3807 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7521 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4343 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9962 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8634 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9502 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3807 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP71|Freq|RHF|3-21G|C6H10|RL1210|15-Mar-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||boat opt||0,1 |C,-0.6129818417,2.6605723952,0.0898522442|C,-1.3682201251,1.505740120 2,0.1558791053|C,-0.8380065547,0.3177758937,0.6206334073|C,0.664006882 9,-0.1548900332,-0.8285546812|C,0.5827859946,0.8919223895,-1.726300424 3|C,0.8890445999,2.1880418574,-1.3593665179|H,-1.038286236,3.549806263 8,-0.3364266098|H,-2.2422746855,1.4479802524,-0.4696206596|H,-0.042361 2209,0.7558603481,-2.5918911411|H,1.6708740667,2.3526375773,-0.6412847 176|H,0.7528724474,2.9860245723,-2.065069911|H,0.1321604999,2.83635990 9,0.8434163871|H,-1.4344725996,-0.5750030259,0.5980852313|H,-0.1067445 619,0.3490511349,1.4069380772|H,1.4318888325,-0.1355058947,-0.07757391 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 12:04:51 2013.