Entering Link 1 = C:\G09W\l1.exe PID= 4232. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Boat opt1.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.99807 0.22515 -0.13518 C -1.88112 -0.44553 0.14922 C -0.5594 0.17858 0.50435 C 0.5594 -0.17858 -0.50435 C 1.88112 0.44553 -0.14922 C 2.99807 -0.22515 0.13518 H -3.9234 -0.28381 -0.39201 H -1.89649 -1.5368 0.11672 H 1.89649 1.5368 -0.11672 H 3.03127 -1.31301 0.11767 H 3.9234 0.28381 0.39201 H -3.03127 1.31301 -0.11767 H -0.2436 -0.16068 1.50163 H -0.6682 1.26958 0.56283 H 0.6682 -1.26958 -0.56283 H 0.2436 0.16068 -1.50163 ---------------------- Boat TS optimisation 1 ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.5594 -0.17858 -0.50435 C 1.88112 0.44553 -0.14922 C 2.99807 -0.22515 0.13518 C -2.99807 0.22515 -0.13518 C -1.88112 -0.44553 0.14922 C -0.5594 0.17858 0.50435 H 0.2436 0.16068 -1.50163 H 1.89649 1.5368 -0.11672 H -1.89649 -1.5368 0.11672 H -0.6682 1.26958 0.56283 H -0.2436 -0.16068 1.50163 H 0.6682 -1.26958 -0.56283 H 3.9234 0.28381 0.39201 H 3.03127 -1.31301 0.11767 H -3.03127 1.31301 -0.11767 H -3.9234 -0.28381 -0.39201 Iteration 1 RMS(Cart)= 0.14462710 RMS(Int)= 1.09124651 Iteration 2 RMS(Cart)= 0.13076705 RMS(Int)= 1.04922642 Iteration 3 RMS(Cart)= 0.11065055 RMS(Int)= 1.01583626 Iteration 4 RMS(Cart)= 0.09193616 RMS(Int)= 0.99103094 Iteration 5 RMS(Cart)= 0.07289841 RMS(Int)= 0.97194012 Iteration 6 RMS(Cart)= 0.06518219 RMS(Int)= 0.95692064 Iteration 7 RMS(Cart)= 0.05933078 RMS(Int)= 0.94535140 Iteration 8 RMS(Cart)= 0.05456972 RMS(Int)= 0.93620400 Iteration 9 RMS(Cart)= 0.05167095 RMS(Int)= 0.92895568 Iteration 10 RMS(Cart)= 0.04901140 RMS(Int)= 0.92278131 Iteration 11 RMS(Cart)= 0.05565834 RMS(Int)= 0.90210196 Iteration 12 RMS(Cart)= 0.04469654 RMS(Int)= 0.89015673 Iteration 13 RMS(Cart)= 0.04931109 RMS(Int)= 0.86136506 Iteration 14 RMS(Cart)= 0.04500694 RMS(Int)= 0.84345004 Iteration 15 RMS(Cart)= 0.04209958 RMS(Int)= 0.83214097 Iteration 16 RMS(Cart)= 0.03962852 RMS(Int)= 0.82465294 Iteration 17 RMS(Cart)= 0.02454063 RMS(Int)= 0.81955393 Iteration 18 RMS(Cart)= 0.00809498 RMS(Int)= 0.81588177 Iteration 19 RMS(Cart)= 0.00521004 RMS(Int)= 0.81302052 Iteration 20 RMS(Cart)= 0.00389759 RMS(Int)= 0.81073520 Iteration 21 RMS(Cart)= 0.00308522 RMS(Int)= 0.80888925 Iteration 22 RMS(Cart)= 0.00249166 RMS(Int)= 0.80739056 Iteration 23 RMS(Cart)= 0.00202679 RMS(Int)= 0.80617089 Iteration 24 RMS(Cart)= 0.00165296 RMS(Int)= 0.80517713 Iteration 25 RMS(Cart)= 0.00134933 RMS(Int)= 0.80436692 Iteration 26 RMS(Cart)= 0.00110181 RMS(Int)= 0.80370612 Iteration 27 RMS(Cart)= 0.00089976 RMS(Int)= 0.80316706 Iteration 28 RMS(Cart)= 0.00073475 RMS(Int)= 0.80272724 Iteration 29 RMS(Cart)= 0.00059997 RMS(Int)= 0.80236835 Iteration 30 RMS(Cart)= 0.00048990 RMS(Int)= 0.80207547 Iteration 31 RMS(Cart)= 0.00040001 RMS(Int)= 0.80183644 Iteration 32 RMS(Cart)= 0.00032660 RMS(Int)= 0.80164136 Iteration 33 RMS(Cart)= 0.00026665 RMS(Int)= 0.80148213 Iteration 34 RMS(Cart)= 0.00021770 RMS(Int)= 0.80135217 Iteration 35 RMS(Cart)= 0.00017774 RMS(Int)= 0.80124608 Iteration 36 RMS(Cart)= 0.00014510 RMS(Int)= 0.80115949 Iteration 37 RMS(Cart)= 0.00011846 RMS(Int)= 0.80108881 Iteration 38 RMS(Cart)= 0.00009671 RMS(Int)= 0.80103111 Iteration 39 RMS(Cart)= 0.00007895 RMS(Int)= 0.80098401 Iteration 40 RMS(Cart)= 0.00006445 RMS(Int)= 0.80094556 Iteration 41 RMS(Cart)= 0.00005262 RMS(Int)= 0.80091417 Iteration 42 RMS(Cart)= 0.00004296 RMS(Int)= 0.80088855 Iteration 43 RMS(Cart)= 0.00003507 RMS(Int)= 0.80086764 Iteration 44 RMS(Cart)= 0.00002863 RMS(Int)= 0.80085056 Iteration 45 RMS(Cart)= 0.00002337 RMS(Int)= 0.80083663 Iteration 46 RMS(Cart)= 0.00001908 RMS(Int)= 0.80082525 Iteration 47 RMS(Cart)= 0.00001557 RMS(Int)= 0.80081596 Iteration 48 RMS(Cart)= 0.00001271 RMS(Int)= 0.80080838 Iteration 49 RMS(Cart)= 0.00001038 RMS(Int)= 0.80080219 Iteration 50 RMS(Cart)= 0.00000847 RMS(Int)= 0.80079714 Iteration 51 RMS(Cart)= 0.00000692 RMS(Int)= 0.80079301 Iteration 52 RMS(Cart)= 0.00000565 RMS(Int)= 0.80078964 Iteration 53 RMS(Cart)= 0.00000461 RMS(Int)= 0.80078690 Iteration 54 RMS(Cart)= 0.00000376 RMS(Int)= 0.80078465 Iteration 55 RMS(Cart)= 0.00000307 RMS(Int)= 0.80078282 Iteration 56 RMS(Cart)= 0.00000251 RMS(Int)= 0.80078132 Iteration 57 RMS(Cart)= 0.00000205 RMS(Int)= 0.80078010 Iteration 58 RMS(Cart)= 0.00000167 RMS(Int)= 0.80077911 Iteration 59 RMS(Cart)= 0.00000136 RMS(Int)= 0.80077829 Iteration 60 RMS(Cart)= 0.00000111 RMS(Int)= 0.80077763 Iteration 61 RMS(Cart)= 0.00000091 RMS(Int)= 0.80077709 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.80077664 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.80077628 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.80077599 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.80077575 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.80077555 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.80077539 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.80077526 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.80077515 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.80077506 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.7283 0.1613 0.2083 1.2915 2 11.3745 7.1140 -4.2244 -4.2605 1.0085 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.7283 -0.1613 -0.1143 0.7085 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 7.1140 4.2244 4.1884 0.9915 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.7283 -0.1613 -0.1143 0.7085 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.7283 0.1613 0.2083 1.2915 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 0.4915 0.9627 0.7375 0.4712 0.6389 18 2.1270 1.9072 -0.1055 -0.2199 2.0842 19 2.1232 2.2734 -0.1039 0.1502 -1.4449 20 2.5387 2.1735 -0.3252 -0.3652 1.1229 21 1.6754 1.6315 0.1188 -0.0439 -0.3695 22 2.0329 2.1026 -0.0857 0.0697 -0.8135 23 2.1867 2.2110 0.0000 0.0243 24 2.0766 1.9860 -0.0284 -0.0906 3.1901 25 2.0198 1.9860 0.0284 -0.0338 -1.1901 26 1.9665 0.9627 -0.7375 -1.0038 1.3611 27 1.9160 1.9072 0.1055 -0.0089 -0.0842 28 1.9154 2.2734 0.1039 0.3580 3.4449 29 1.8883 2.1735 0.3252 0.2852 0.8771 30 1.9130 1.6315 -0.1188 -0.2815 2.3695 31 1.8616 2.1026 0.0857 0.2411 2.8135 32 1.9665 0.9627 -0.7375 -1.0038 1.3611 33 1.9130 1.6315 -0.1188 -0.2815 2.3695 34 1.8883 2.1735 0.3252 0.2852 0.8771 35 1.9154 2.2734 0.1039 0.3580 3.4449 36 1.9160 1.9072 0.1055 -0.0089 -0.0842 37 1.8616 2.1026 0.0857 0.2411 2.8135 38 2.1867 2.2110 0.0000 0.0243 39 2.0198 1.9860 0.0284 -0.0338 -1.1901 40 2.0766 1.9860 -0.0284 -0.0906 3.1901 41 0.4915 0.9627 0.7375 0.4712 0.6389 42 1.6754 1.6315 0.1188 -0.0439 -0.3695 43 2.5387 2.1735 -0.3252 -0.3652 1.1229 44 2.1232 2.2734 -0.1039 0.1502 -1.4449 45 2.1270 1.9072 -0.1055 -0.2199 2.0842 46 2.0329 2.1026 -0.0857 0.0697 -0.8135 47 0.4576 1.0759 0.8056 0.6183 0.7676 48 -2.6697 -1.5668 0.8054 1.1029 1.3695 49 3.1340 -3.1263 -2.6214 -6.2603 2.3882 50 0.0067 0.5142 0.5200 0.5075 0.9759 51 -0.0125 0.0201 -0.0278 0.0326 -1.1703 52 -3.1397 -2.6226 3.1136 0.5172 0.1661 53 3.1416 3.1416 0.0000 0.0000 54 0.3981 0.7280 0.3027 0.3299 1.0901 55 -2.4048 -1.5616 0.6924 0.8432 1.2178 56 2.4048 1.5616 -0.6924 -0.8432 1.2178 57 -0.3387 -0.8519 -0.3897 -0.5132 1.3170 58 3.1416 3.1416 0.0000 0.0000 59 -0.3981 -0.7280 -0.3027 -0.3299 1.0901 60 3.1416 3.1416 0.0000 0.0000 61 0.3387 0.8519 0.3897 0.5132 1.3170 62 -2.0687 -1.0759 0.8056 0.9928 1.2324 63 2.1088 3.1263 -2.6214 1.0176 -0.3882 64 0.0681 -0.0201 -0.0278 -0.0882 3.1703 65 1.0590 1.5668 0.8054 0.5078 0.6305 66 -1.0467 -0.5142 0.5200 0.5325 1.0241 67 -3.0874 2.6226 3.1136 5.7100 1.8339 68 3.1416 3.1416 0.0000 0.0000 69 -1.0034 -0.7280 0.3027 0.2754 0.9099 70 1.0200 1.5616 0.6924 0.5416 0.7822 71 -1.0200 -1.5616 -0.6924 -0.5416 0.7822 72 1.1181 0.8519 -0.3897 -0.2662 0.6830 73 3.1416 -3.1416 0.0000 -6.2832 74 1.0034 0.7280 -0.3027 -0.2754 0.9099 75 3.1416 3.1416 0.0000 0.0000 76 -1.1181 -0.8519 0.3897 0.2662 0.6830 77 2.0687 1.0759 -0.8056 -0.9928 1.2324 78 -1.0590 -1.5668 -0.8054 -0.5078 0.6305 79 -0.0681 0.0201 0.0278 0.0882 3.1703 80 3.0874 -2.6226 -3.1136 -5.7100 1.8339 81 -2.1088 -3.1263 2.6214 -1.0176 -0.3882 82 1.0467 0.5142 -0.5200 -0.5325 1.0241 83 -0.4576 -1.0759 -0.8056 -0.6183 0.7676 84 0.0125 -0.0201 0.0278 -0.0326 -1.1703 85 -3.1340 3.1263 2.6214 6.2603 2.3882 86 2.6697 1.5668 -0.8054 -1.1029 1.3695 87 3.1397 2.6226 -3.1136 -0.5172 0.1661 88 -0.0067 -0.5142 -0.5200 -0.5075 0.9759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 3.7645 6.0191 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4437 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 3.7645 1.5481 6.0191 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4437 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4437 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 55.1581 28.1631 112.672 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2726 121.8701 109.7814 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.2555 121.6516 109.742 estimate D2E/DX2 ! ! A4 A(6,1,7) 124.5334 145.459 108.1898 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.4792 95.9939 109.6059 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.4713 116.4777 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.6814 125.2866 125.2866 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.7905 118.9816 115.7271 estimate D2E/DX2 ! ! A9 A(3,2,8) 113.7905 115.7271 118.9816 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.1581 112.672 28.1631 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.2726 109.7814 121.8701 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.2555 109.742 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 124.5334 108.1898 145.459 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.4792 109.6059 95.9939 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.4713 106.6601 116.4777 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.1581 112.672 28.1631 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.4792 109.6059 95.9939 estimate D2E/DX2 ! ! A18 A(3,4,16) 124.5334 108.1898 145.459 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.2555 109.742 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.2726 109.7814 121.8701 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.4713 106.6601 116.4777 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.6814 125.2866 125.2866 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.7905 115.7271 118.9816 estimate D2E/DX2 ! ! A24 A(6,5,9) 113.7905 118.9816 115.7271 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.1581 28.1631 112.672 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.4792 95.9939 109.6059 estimate D2E/DX2 ! ! A27 A(1,6,11) 124.5334 145.459 108.1898 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.2555 121.6516 109.742 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.2726 121.8701 109.7814 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.4713 116.4777 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.6449 26.2177 118.5281 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -89.7683 -152.962 -60.6753 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.1251 179.564 -120.8237 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.4617 0.3843 59.9728 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.1514 -0.7141 -3.9022 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -150.2618 -179.8938 176.8944 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 41.7141 22.81 57.4932 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.4752 -137.7855 -58.4442 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.4752 137.7855 58.4442 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -48.8107 -19.4044 -64.0626 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -41.7141 -22.81 -57.4932 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 48.8107 19.4044 64.0626 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -61.6449 -118.5281 -26.2177 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.1251 120.8237 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.1514 3.9022 0.7141 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 89.7683 60.6753 152.962 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -29.4617 -59.9728 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 150.2618 -176.8944 179.8938 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -41.7141 -57.4932 -22.81 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.4752 58.4442 137.7855 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.4752 -58.4442 -137.7855 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 48.8107 64.0626 19.4044 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 41.7141 57.4932 22.81 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -48.8107 -64.0626 -19.4044 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.6449 118.5281 26.2177 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -89.7683 -60.6753 -152.962 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 1.1514 -3.9022 -0.7141 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -150.2618 176.8944 -179.8938 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -179.1251 -120.8237 179.564 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 29.4617 59.9728 0.3843 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -61.6449 -26.2177 -118.5281 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.1514 0.7141 3.9022 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 179.1251 -179.564 120.8237 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.7683 152.962 60.6753 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 150.2618 179.8938 -176.8944 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -29.4617 -0.3843 -59.9728 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845378 0.222947 -0.296354 2 6 0 -1.266287 -0.389297 0.875892 3 6 0 -0.380521 0.237798 1.828007 4 6 0 0.380521 -0.237798 -1.828007 5 6 0 1.266287 0.389297 -0.875892 6 6 0 1.845378 -0.222947 0.296354 7 1 0 -2.483667 -0.504277 -0.805278 8 1 0 -1.121715 -1.467618 0.783741 9 1 0 1.121715 1.467618 -0.783741 10 1 0 1.726595 -1.232930 0.697591 11 1 0 2.483667 0.504277 0.805278 12 1 0 -1.726595 1.232930 -0.697591 13 1 0 -0.127023 -0.480385 2.612367 14 1 0 0.030124 1.250740 1.850033 15 1 0 -0.030124 -1.250740 -1.850033 16 1 0 0.127023 0.480385 -2.612367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443728 0.000000 3 C 2.580492 1.443728 0.000000 4 C 2.740962 3.169542 3.764547 0.000000 5 C 3.169542 3.176301 3.169542 1.443728 0.000000 6 C 3.764547 3.169542 2.740962 2.580492 1.443728 7 H 1.093284 2.078838 3.450809 3.052959 3.855595 8 H 2.132675 1.091866 2.132675 3.254289 3.450372 9 H 3.254289 3.450372 3.254289 2.132675 1.091866 10 H 3.983277 3.114619 2.807279 3.029991 2.306372 11 H 4.475865 3.855595 3.052959 3.450809 2.078838 12 H 1.093237 2.306372 3.029991 2.807279 3.114619 13 H 3.450809 2.078838 1.093284 4.475865 3.855595 14 H 3.029991 2.306372 1.093237 3.983277 3.114619 15 H 2.807279 3.114619 3.983277 1.093237 2.306372 16 H 3.052959 3.855595 4.475865 1.093284 2.078838 6 7 8 9 10 6 C 0.000000 7 H 4.475865 0.000000 8 H 3.254289 2.303892 0.000000 9 H 2.132675 4.109454 4.013177 0.000000 10 H 1.093237 4.529443 2.859260 3.138978 0.000000 11 H 1.093284 5.318409 4.109454 2.303892 1.898063 12 H 3.983277 1.898063 3.138978 2.859260 4.466712 13 H 3.052959 4.151462 2.303892 4.109454 2.769222 14 H 2.807279 4.055848 3.138978 2.859260 3.220986 15 H 3.029991 2.769222 2.859260 3.138978 3.094635 16 H 3.450809 3.324279 4.109454 2.303892 4.055848 11 12 13 14 15 11 H 0.000000 12 H 4.529443 0.000000 13 H 3.324279 4.055848 0.000000 14 H 2.769222 3.094635 1.898063 0.000000 15 H 4.055848 3.220986 4.529443 4.466712 0.000000 16 H 4.151462 2.769222 5.318409 4.529443 1.898063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.370481 1.290246 2 6 0 0.642584 1.452346 0.000000 3 6 0 0.000000 1.370481 -1.290246 4 6 0 0.000000 -1.370481 1.290246 5 6 0 -0.642584 -1.452346 0.000000 6 6 0 0.000000 -1.370481 -1.290246 7 1 0 0.752198 1.482196 2.075731 8 1 0 1.676779 1.102185 0.000000 9 1 0 -1.676779 -1.102185 0.000000 10 1 0 1.051813 -1.219581 -1.547318 11 1 0 -0.752198 -1.482196 -2.075731 12 1 0 -1.051813 1.219581 1.547318 13 1 0 0.752198 1.482196 -2.075731 14 1 0 -1.051813 1.219581 -1.547318 15 1 0 1.051813 -1.219581 1.547318 16 1 0 -0.752198 -1.482196 2.075731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0549216 2.8014847 1.8744103 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4528378790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG) (AG) (AG) (BG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.501048470 A.U. after 11 cycles Convg = 0.2482D-08 -V/T = 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.19016 -11.18985 -11.18938 -11.18922 -11.18282 Alpha occ. eigenvalues -- -11.18251 -1.04917 -1.02593 -0.91543 -0.88797 Alpha occ. eigenvalues -- -0.74683 -0.74424 -0.62368 -0.62241 -0.61097 Alpha occ. eigenvalues -- -0.59909 -0.52413 -0.51081 -0.50665 -0.49941 Alpha occ. eigenvalues -- -0.41991 -0.32871 -0.23081 Alpha virt. eigenvalues -- 0.05434 0.17447 0.22118 0.25885 0.28476 Alpha virt. eigenvalues -- 0.28680 0.32511 0.33581 0.34735 0.35258 Alpha virt. eigenvalues -- 0.38467 0.38744 0.43318 0.49079 0.49358 Alpha virt. eigenvalues -- 0.55617 0.56696 0.86293 0.86544 0.93876 Alpha virt. eigenvalues -- 0.94053 0.97886 0.99890 1.00741 1.01283 Alpha virt. eigenvalues -- 1.04915 1.05351 1.09984 1.10233 1.16316 Alpha virt. eigenvalues -- 1.18915 1.24096 1.28031 1.28889 1.32186 Alpha virt. eigenvalues -- 1.32661 1.32893 1.36155 1.36189 1.40546 Alpha virt. eigenvalues -- 1.41061 1.53708 1.53888 1.54498 1.56337 Alpha virt. eigenvalues -- 1.64329 1.78539 1.89043 1.99075 2.20284 Alpha virt. eigenvalues -- 2.22401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290230 0.434452 -0.071513 0.067720 -0.009183 -0.007098 2 C 0.434452 5.185609 0.434452 -0.009183 -0.018879 -0.009183 3 C -0.071513 0.434452 5.290230 -0.007098 -0.009183 0.067720 4 C 0.067720 -0.009183 -0.007098 5.290230 0.434452 -0.071513 5 C -0.009183 -0.018879 -0.009183 0.434452 5.185609 0.434452 6 C -0.007098 -0.009183 0.067720 -0.071513 0.434452 5.290230 7 H 0.384652 -0.063865 0.002800 -0.000296 0.000042 -0.000003 8 H -0.048766 0.402495 -0.048766 0.000444 0.000318 0.000444 9 H 0.000444 0.000318 0.000444 -0.048766 0.402495 -0.048766 10 H 0.000023 0.000366 -0.000134 0.000023 -0.028298 0.381218 11 H -0.000003 0.000042 -0.000296 0.002800 -0.063865 0.384652 12 H 0.381218 -0.028298 0.000023 -0.000134 0.000366 0.000023 13 H 0.002800 -0.063865 0.384652 -0.000003 0.000042 -0.000296 14 H 0.000023 -0.028298 0.381218 0.000023 0.000366 -0.000134 15 H -0.000134 0.000366 0.000023 0.381218 -0.028298 0.000023 16 H -0.000296 0.000042 -0.000003 0.384652 -0.063865 0.002800 7 8 9 10 11 12 1 C 0.384652 -0.048766 0.000444 0.000023 -0.000003 0.381218 2 C -0.063865 0.402495 0.000318 0.000366 0.000042 -0.028298 3 C 0.002800 -0.048766 0.000444 -0.000134 -0.000296 0.000023 4 C -0.000296 0.000444 -0.048766 0.000023 0.002800 -0.000134 5 C 0.000042 0.000318 0.402495 -0.028298 -0.063865 0.000366 6 C -0.000003 0.000444 -0.048766 0.381218 0.384652 0.000023 7 H 0.490554 -0.002349 -0.000003 -0.000001 0.000000 -0.019761 8 H -0.002349 0.478111 0.000014 0.000297 -0.000003 0.001642 9 H -0.000003 0.000014 0.478111 0.001642 -0.002349 0.000297 10 H -0.000001 0.000297 0.001642 0.437415 -0.019761 0.000002 11 H 0.000000 -0.000003 -0.002349 -0.019761 0.490554 -0.000001 12 H -0.019761 0.001642 0.000297 0.000002 -0.000001 0.437415 13 H -0.000088 -0.002349 -0.000003 0.000168 -0.000017 -0.000011 14 H -0.000011 0.001642 0.000297 0.000025 0.000168 0.000613 15 H 0.000168 0.000297 0.001642 0.000613 -0.000011 0.000025 16 H -0.000017 -0.000003 -0.002349 -0.000011 -0.000088 0.000168 13 14 15 16 1 C 0.002800 0.000023 -0.000134 -0.000296 2 C -0.063865 -0.028298 0.000366 0.000042 3 C 0.384652 0.381218 0.000023 -0.000003 4 C -0.000003 0.000023 0.381218 0.384652 5 C 0.000042 0.000366 -0.028298 -0.063865 6 C -0.000296 -0.000134 0.000023 0.002800 7 H -0.000088 -0.000011 0.000168 -0.000017 8 H -0.002349 0.001642 0.000297 -0.000003 9 H -0.000003 0.000297 0.001642 -0.002349 10 H 0.000168 0.000025 0.000613 -0.000011 11 H -0.000017 0.000168 -0.000011 -0.000088 12 H -0.000011 0.000613 0.000025 0.000168 13 H 0.490554 -0.019761 -0.000001 0.000000 14 H -0.019761 0.437415 0.000002 -0.000001 15 H -0.000001 0.000002 0.437415 -0.019761 16 H 0.000000 -0.000001 -0.019761 0.490554 Mulliken atomic charges: 1 1 C -0.424568 2 C -0.236574 3 C -0.424568 4 C -0.424568 5 C -0.236574 6 C -0.424568 7 H 0.208178 8 H 0.216529 9 H 0.216529 10 H 0.226413 11 H 0.208178 12 H 0.226413 13 H 0.208178 14 H 0.226413 15 H 0.226413 16 H 0.208178 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010022 2 C -0.020045 3 C 0.010022 4 C 0.010022 5 C -0.020045 6 C 0.010022 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 701.4397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2061 YY= -47.8259 ZZ= -36.2595 XY= -0.4029 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5578 YY= -8.0621 ZZ= 3.5043 XY= -0.4029 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.0748 YYYY= -584.5571 ZZZZ= -360.4847 XXXY= -38.8208 XXXZ= 0.0000 YYYX= -42.9423 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -103.6278 XXZZ= -69.3259 YYZZ= -145.5811 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2093 N-N= 2.114528378790D+02 E-N=-9.599792004133D+02 KE= 2.300116044721D+02 Symmetry AG KE= 7.457618672801D+01 Symmetry BG KE= 3.922165696410D+01 Symmetry AU KE= 4.094733993273D+01 Symmetry BU KE= 7.526642084730D+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 0.037343207 -0.048406985 0.016443067 2 6 0.037619668 0.069661516 -0.026427701 3 6 -0.001776294 -0.048803587 -0.040288714 4 6 0.001776294 0.048803587 0.040288714 5 6 -0.037619668 -0.069661516 0.026427701 6 6 -0.037343207 0.048406985 -0.016443067 7 1 0.005295029 0.019702796 -0.007456095 8 1 -0.024461138 0.007387291 0.016815579 9 1 0.024461138 -0.007387291 -0.016815579 10 1 0.010648294 0.011573066 -0.021333751 11 1 -0.005295029 -0.019702796 0.007456095 12 1 -0.010648294 -0.011573066 0.021333751 13 1 0.008722538 0.019737545 -0.002485463 14 1 -0.023649542 -0.011704876 0.002479116 15 1 0.023649542 0.011704876 -0.002479116 16 1 -0.008722538 -0.019737545 0.002485463 ------------------------------------------------------------------- Cartesian Forces: Max 0.069661516 RMS 0.027588409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034877985 RMS 0.012504006 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00421 0.00949 0.00990 0.01633 0.01639 Eigenvalues --- 0.01700 0.02132 0.02234 0.02253 0.02317 Eigenvalues --- 0.02907 0.02928 0.03133 0.03525 0.06131 Eigenvalues --- 0.06811 0.10379 0.10507 0.10689 0.11402 Eigenvalues --- 0.11957 0.12651 0.13627 0.13743 0.14574 Eigenvalues --- 0.14609 0.17675 0.21756 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.36013 0.37412 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D24 D10 D25 1 0.22763 0.22763 0.22334 0.22334 0.22334 D9 D22 D7 D30 D26 1 0.22334 0.21904 0.21904 0.21882 0.21882 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03812 -0.03812 0.00000 0.01700 2 R2 -0.65942 0.65942 0.00000 0.00949 3 R3 0.00178 -0.00178 -0.01487 0.00990 4 R4 0.00131 -0.00131 -0.01522 0.01633 5 R5 -0.03812 0.03812 0.00000 0.01639 6 R6 0.00000 0.00000 0.00000 0.00421 7 R7 0.65942 -0.65942 -0.00673 0.02132 8 R8 -0.00178 0.00178 0.00000 0.02234 9 R9 -0.00131 0.00131 0.00000 0.02253 10 R10 -0.03812 0.03812 0.00000 0.02317 11 R11 -0.00131 0.00131 0.00179 0.02907 12 R12 -0.00178 0.00178 0.00000 0.02928 13 R13 0.03812 -0.03812 0.00000 0.03133 14 R14 0.00000 0.00000 0.00000 0.03525 15 R15 0.00131 -0.00131 0.02557 0.06131 16 R16 0.00178 -0.00178 0.00000 0.06811 17 A1 0.07939 -0.07939 0.00000 0.10379 18 A2 0.00901 -0.00901 0.00000 0.10507 19 A3 0.00662 -0.00662 0.01667 0.10689 20 A4 -0.01330 0.01330 0.00000 0.11402 21 A5 -0.01052 0.01052 0.00000 0.11957 22 A6 -0.01539 0.01539 0.00000 0.12651 23 A7 0.00000 0.00000 -0.00729 0.13627 24 A8 0.01356 -0.01356 0.00000 0.13743 25 A9 -0.01356 0.01356 0.00000 0.14574 26 A10 -0.07939 0.07939 0.00000 0.14609 27 A11 -0.00901 0.00901 0.00000 0.17675 28 A12 -0.00662 0.00662 0.00860 0.21756 29 A13 0.01330 -0.01330 0.00000 0.34435 30 A14 0.01052 -0.01052 -0.00629 0.34436 31 A15 0.01539 -0.01539 -0.00933 0.34436 32 A16 -0.07939 0.07939 -0.00595 0.34436 33 A17 0.01052 -0.01052 0.00000 0.34441 34 A18 0.01330 -0.01330 -0.01522 0.34441 35 A19 -0.00662 0.00662 -0.01151 0.34441 36 A20 -0.00901 0.00901 -0.00480 0.34441 37 A21 0.01539 -0.01539 -0.00843 0.34598 38 A22 0.00000 0.00000 -0.00058 0.34598 39 A23 -0.01356 0.01356 -0.03548 0.36013 40 A24 0.01356 -0.01356 0.00000 0.37412 41 A25 0.07939 -0.07939 0.00000 0.39078 42 A26 -0.01052 0.01052 0.00000 0.39078 43 A27 -0.01330 0.01330 0.000001000.00000 44 A28 0.00662 -0.00662 0.000001000.00000 45 A29 0.00901 -0.00901 0.000001000.00000 46 A30 -0.01539 0.01539 0.000001000.00000 47 D1 0.06935 -0.06935 0.000001000.00000 48 D2 0.07261 -0.07261 0.000001000.00000 49 D3 0.04861 -0.04861 0.000001000.00000 50 D4 0.05187 -0.05187 0.000001000.00000 51 D5 -0.01142 0.01142 0.000001000.00000 52 D6 -0.00816 0.00816 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03518 -0.03518 0.000001000.00000 55 D9 0.07589 -0.07589 0.000001000.00000 56 D10 -0.07589 0.07589 0.000001000.00000 57 D11 -0.04071 0.04071 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03518 0.03518 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04071 -0.04071 0.000001000.00000 62 D16 0.06935 -0.06935 0.000001000.00000 63 D17 0.04861 -0.04861 0.000001000.00000 64 D18 -0.01142 0.01142 0.000001000.00000 65 D19 0.07261 -0.07261 0.000001000.00000 66 D20 0.05187 -0.05187 0.000001000.00000 67 D21 -0.00816 0.00816 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03518 -0.03518 0.000001000.00000 70 D24 0.07589 -0.07589 0.000001000.00000 71 D25 -0.07589 0.07589 0.000001000.00000 72 D26 -0.04071 0.04071 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03518 0.03518 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04071 -0.04071 0.000001000.00000 77 D31 -0.06935 0.06935 0.000001000.00000 78 D32 -0.07261 0.07261 0.000001000.00000 79 D33 0.01142 -0.01142 0.000001000.00000 80 D34 0.00816 -0.00816 0.000001000.00000 81 D35 -0.04861 0.04861 0.000001000.00000 82 D36 -0.05187 0.05187 0.000001000.00000 83 D37 -0.06935 0.06935 0.000001000.00000 84 D38 0.01142 -0.01142 0.000001000.00000 85 D39 -0.04861 0.04861 0.000001000.00000 86 D40 -0.07261 0.07261 0.000001000.00000 87 D41 0.00816 -0.00816 0.000001000.00000 88 D42 -0.05187 0.05187 0.000001000.00000 RFO step: Lambda0=1.700160249D-02 Lambda=-2.72532962D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.04850252 RMS(Int)= 0.00097284 Iteration 2 RMS(Cart)= 0.00098237 RMS(Int)= 0.00020970 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00020970 ClnCor: largest displacement from symmetrization is 4.44D-05 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72825 -0.03488 0.00000 -0.03624 -0.03645 2.69180 R2 7.11396 -0.02879 0.00000 -0.18353 -0.18337 6.93060 R3 2.06601 -0.01273 0.00000 -0.01115 -0.01115 2.05486 R4 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R5 2.72825 -0.03488 0.00000 -0.03624 -0.03645 2.69180 R6 2.06333 -0.01195 0.00000 -0.01042 -0.01042 2.05290 R7 7.11396 -0.02879 0.00000 -0.18361 -0.18337 6.93060 R8 2.06601 -0.01273 0.00000 -0.01115 -0.01115 2.05486 R9 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R10 2.72825 -0.03488 0.00000 -0.03624 -0.03645 2.69180 R11 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R12 2.06601 -0.01273 0.00000 -0.01115 -0.01115 2.05486 R13 2.72825 -0.03488 0.00000 -0.03624 -0.03645 2.69180 R14 2.06333 -0.01195 0.00000 -0.01042 -0.01042 2.05290 R15 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R16 2.06601 -0.01273 0.00000 -0.01115 -0.01115 2.05486 A1 0.96269 0.00178 0.00000 -0.01295 -0.01298 0.94971 A2 1.90717 0.01238 0.00000 0.04265 0.04256 1.94972 A3 2.27339 -0.00905 0.00000 -0.03438 -0.03452 2.23886 A4 2.17352 0.00576 0.00000 0.01341 0.01355 2.18707 A5 1.63152 -0.00152 0.00000 0.01209 0.01237 1.64389 A6 2.10262 -0.00329 0.00000 -0.00812 -0.00850 2.09412 A7 2.21101 0.01257 0.00000 0.00023 -0.00030 2.21071 A8 1.98602 -0.00336 0.00000 0.00905 0.00887 1.99488 A9 1.98602 -0.00336 0.00000 0.00905 0.00887 1.99488 A10 0.96269 0.00178 0.00000 -0.01294 -0.01298 0.94971 A11 1.90717 0.01238 0.00000 0.04265 0.04256 1.94972 A12 2.27339 -0.00905 0.00000 -0.03438 -0.03452 2.23886 A13 2.17352 0.00576 0.00000 0.01341 0.01355 2.18707 A14 1.63152 -0.00152 0.00000 0.01209 0.01237 1.64389 A15 2.10262 -0.00329 0.00000 -0.00812 -0.00850 2.09412 A16 0.96269 0.00178 0.00000 -0.01294 -0.01298 0.94971 A17 1.63152 -0.00152 0.00000 0.01209 0.01237 1.64389 A18 2.17352 0.00576 0.00000 0.01341 0.01355 2.18707 A19 2.27339 -0.00905 0.00000 -0.03438 -0.03452 2.23886 A20 1.90717 0.01238 0.00000 0.04265 0.04256 1.94972 A21 2.10262 -0.00329 0.00000 -0.00812 -0.00850 2.09412 A22 2.21101 0.01257 0.00000 0.00023 -0.00030 2.21071 A23 1.98602 -0.00336 0.00000 0.00905 0.00887 1.99488 A24 1.98602 -0.00336 0.00000 0.00905 0.00887 1.99488 A25 0.96269 0.00178 0.00000 -0.01295 -0.01298 0.94971 A26 1.63152 -0.00152 0.00000 0.01209 0.01237 1.64389 A27 2.17352 0.00576 0.00000 0.01341 0.01355 2.18707 A28 2.27339 -0.00905 0.00000 -0.03438 -0.03452 2.23886 A29 1.90717 0.01238 0.00000 0.04265 0.04256 1.94972 A30 2.10262 -0.00329 0.00000 -0.00812 -0.00850 2.09412 D1 1.07591 0.00667 0.00000 -0.00221 -0.00245 1.07345 D2 -1.56675 -0.00542 0.00000 -0.04773 -0.04792 -1.61468 D3 -3.12632 0.00625 0.00000 -0.01169 -0.01186 -3.13819 D4 0.51420 -0.00584 0.00000 -0.05721 -0.05733 0.45687 D5 0.02010 -0.00454 0.00000 -0.05061 -0.05038 -0.03028 D6 -2.62256 -0.01663 0.00000 -0.09613 -0.09585 -2.71842 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.72805 0.01240 0.00000 0.05102 0.05130 0.77935 D9 -1.56164 0.01452 0.00000 0.04147 0.04145 -1.52018 D10 1.56164 -0.01452 0.00000 -0.04147 -0.04145 1.52018 D11 -0.85191 -0.00212 0.00000 0.00955 0.00985 -0.84206 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.72805 -0.01240 0.00000 -0.05102 -0.05130 -0.77935 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.85191 0.00212 0.00000 -0.00955 -0.00985 0.84206 D16 -1.07591 -0.00667 0.00000 0.00220 0.00245 -1.07345 D17 3.12632 -0.00625 0.00000 0.01168 0.01186 3.13819 D18 -0.02010 0.00454 0.00000 0.05061 0.05038 0.03028 D19 1.56675 0.00542 0.00000 0.04772 0.04792 1.61468 D20 -0.51420 0.00584 0.00000 0.05721 0.05733 -0.45687 D21 2.62256 0.01663 0.00000 0.09613 0.09585 2.71842 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.72805 -0.01240 0.00000 -0.05102 -0.05130 -0.77935 D24 1.56164 -0.01452 0.00000 -0.04148 -0.04145 1.52018 D25 -1.56164 0.01452 0.00000 0.04148 0.04145 -1.52018 D26 0.85191 0.00212 0.00000 -0.00954 -0.00985 0.84206 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.72805 0.01240 0.00000 0.05102 0.05130 0.77935 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.85191 -0.00212 0.00000 0.00954 0.00985 -0.84206 D31 1.07591 0.00667 0.00000 -0.00220 -0.00245 1.07345 D32 -1.56675 -0.00542 0.00000 -0.04772 -0.04792 -1.61468 D33 0.02010 -0.00454 0.00000 -0.05061 -0.05038 -0.03028 D34 -2.62256 -0.01663 0.00000 -0.09613 -0.09585 -2.71842 D35 -3.12632 0.00625 0.00000 -0.01168 -0.01186 -3.13819 D36 0.51420 -0.00584 0.00000 -0.05721 -0.05733 0.45687 D37 -1.07591 -0.00667 0.00000 0.00221 0.00245 -1.07345 D38 -0.02010 0.00454 0.00000 0.05061 0.05038 0.03028 D39 3.12632 -0.00625 0.00000 0.01169 0.01186 3.13819 D40 1.56675 0.00542 0.00000 0.04773 0.04792 1.61468 D41 2.62256 0.01663 0.00000 0.09613 0.09585 2.71842 D42 -0.51420 0.00584 0.00000 0.05721 0.05733 -0.45687 Item Value Threshold Converged? Maximum Force 0.034878 0.000450 NO RMS Force 0.012504 0.000300 NO Maximum Displacement 0.130182 0.001800 NO RMS Displacement 0.048428 0.001200 NO Predicted change in Energy=-3.209599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794129 0.217463 -0.310602 2 6 0 -1.220167 -0.387774 0.844079 3 6 0 -0.348949 0.232114 1.785223 4 6 0 0.348949 -0.232114 -1.785223 5 6 0 1.220167 0.387774 -0.844079 6 6 0 1.794129 -0.217463 0.310602 7 1 0 -2.426196 -0.478249 -0.857306 8 1 0 -1.109163 -1.466232 0.775076 9 1 0 1.109163 1.466232 -0.775076 10 1 0 1.691630 -1.240749 0.653662 11 1 0 2.426196 0.478249 0.857306 12 1 0 -1.691630 1.240749 -0.653662 13 1 0 -0.058134 -0.454241 2.576898 14 1 0 0.001445 1.257914 1.801664 15 1 0 -0.001445 -1.257914 -1.801664 16 1 0 0.058134 0.454241 -2.576898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424442 0.000000 3 C 2.545829 1.424442 0.000000 4 C 2.639964 3.065875 3.667514 0.000000 5 C 3.065875 3.067016 3.065875 1.424442 0.000000 6 C 3.667514 3.065875 2.639964 2.545829 1.424442 7 H 1.087385 2.087439 3.435481 2.936501 3.747817 8 H 2.117240 1.086350 2.117240 3.194412 3.388921 9 H 3.194412 3.388921 3.194412 2.117240 1.086350 10 H 3.899577 3.040129 2.759297 2.961131 2.262210 11 H 4.386703 3.747817 2.936501 3.435481 2.087439 12 H 1.084118 2.262210 2.961131 2.759297 3.040129 13 H 3.435481 2.087439 1.087385 4.386703 3.747817 14 H 2.961131 2.262210 1.084118 3.899577 3.040129 15 H 2.759297 3.040129 3.899577 1.084118 2.262210 16 H 2.936501 3.747817 4.386703 1.087385 2.087439 6 7 8 9 10 6 C 0.000000 7 H 4.386703 0.000000 8 H 3.194412 2.318481 0.000000 9 H 2.117240 4.035657 3.990399 0.000000 10 H 1.084118 4.452068 2.812476 3.115815 0.000000 11 H 1.087385 5.234547 4.035657 2.318481 1.880429 12 H 3.899577 1.880429 3.115815 2.812476 4.394698 13 H 2.936501 4.171577 2.318481 4.035657 2.716451 14 H 2.759297 3.997226 3.115815 2.812476 3.227685 15 H 2.961131 2.716451 2.812476 3.115815 2.982519 16 H 3.435481 3.162029 4.035657 2.318481 3.997226 11 12 13 14 15 11 H 0.000000 12 H 4.452068 0.000000 13 H 3.162029 3.997226 0.000000 14 H 2.716451 2.982519 1.880429 0.000000 15 H 3.997226 3.227685 4.452068 4.394698 0.000000 16 H 4.171577 2.716451 5.234547 4.452068 1.880429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.319982 1.272914 2 6 0 0.634784 1.395957 0.000000 3 6 0 0.000000 1.319982 -1.272914 4 6 0 0.000000 -1.319982 1.272914 5 6 0 -0.634784 -1.395957 0.000000 6 6 0 0.000000 -1.319982 -1.272914 7 1 0 0.716713 1.409230 2.085788 8 1 0 1.675272 1.083644 0.000000 9 1 0 -1.675272 -1.083644 0.000000 10 1 0 1.057129 -1.219412 -1.491260 11 1 0 -0.716713 -1.409230 -2.085788 12 1 0 -1.057129 1.219412 1.491260 13 1 0 0.716713 1.409230 -2.085788 14 1 0 -1.057129 1.219412 -1.491260 15 1 0 1.057129 -1.219412 1.491260 16 1 0 -0.716713 -1.409230 2.085788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1492945 2.9962139 1.9785410 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3926846246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.533834134 A.U. after 10 cycles Convg = 0.5521D-08 -V/T = 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036014679 -0.041302061 0.010208556 2 6 0.027559530 0.054749939 -0.019386470 3 6 0.003532057 -0.041631376 -0.036898307 4 6 -0.003532057 0.041631376 0.036898307 5 6 -0.027559530 -0.054749939 0.019386470 6 6 -0.036014679 0.041302061 -0.010208556 7 1 0.003288334 0.015853627 -0.005337479 8 1 -0.021198818 0.004738166 0.014584560 9 1 0.021198818 -0.004738166 -0.014584560 10 1 0.009897793 0.006861529 -0.016411456 11 1 -0.003288334 -0.015853627 0.005337479 12 1 -0.009897793 -0.006861529 0.016411456 13 1 0.006054122 0.015881667 -0.001326484 14 1 -0.018812896 -0.006951913 0.003482619 15 1 0.018812896 0.006951913 -0.003482619 16 1 -0.006054122 -0.015881667 0.001326484 ------------------------------------------------------------------- Cartesian Forces: Max 0.054749939 RMS 0.022768560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025959050 RMS 0.009686272 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00425 0.00494 0.00949 0.01625 0.01684 Eigenvalues --- 0.01707 0.02116 0.02257 0.02276 0.02296 Eigenvalues --- 0.02874 0.02891 0.03100 0.03537 0.06173 Eigenvalues --- 0.06613 0.10202 0.10239 0.10410 0.11360 Eigenvalues --- 0.11898 0.12607 0.13566 0.13714 0.14770 Eigenvalues --- 0.14791 0.17647 0.21670 0.34411 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34521 0.34598 0.34626 0.35688 0.37312 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D24 D10 D25 1 0.22808 0.22808 0.22271 0.22271 0.22271 D9 D30 D11 D26 D15 1 0.22271 0.21923 0.21923 0.21923 0.21923 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03735 -0.03735 0.00000 0.01684 2 R2 -0.65836 0.65836 -0.01860 0.00494 3 R3 0.00178 -0.00178 0.00000 0.00949 4 R4 0.00131 -0.00131 0.00000 0.01625 5 R5 -0.03735 0.03735 0.00000 0.00425 6 R6 0.00000 0.00000 -0.01255 0.01707 7 R7 0.65836 -0.65836 0.00138 0.02116 8 R8 -0.00178 0.00178 0.00000 0.02257 9 R9 -0.00131 0.00131 0.00000 0.02276 10 R10 -0.03735 0.03735 0.00000 0.02296 11 R11 -0.00131 0.00131 0.00000 0.02874 12 R12 -0.00178 0.00178 -0.00115 0.02891 13 R13 0.03735 -0.03735 0.00000 0.03100 14 R14 0.00000 0.00000 0.00000 0.03537 15 R15 0.00131 -0.00131 0.02102 0.06173 16 R16 0.00178 -0.00178 0.00000 0.06613 17 A1 0.07908 -0.07908 0.00000 0.10202 18 A2 0.00936 -0.00936 0.01143 0.10239 19 A3 0.00447 -0.00447 0.00000 0.10410 20 A4 -0.01576 0.01576 0.00000 0.11360 21 A5 -0.00700 0.00700 0.00000 0.11898 22 A6 -0.01555 0.01555 0.00000 0.12607 23 A7 0.00000 0.00000 -0.00465 0.13566 24 A8 0.01142 -0.01142 0.00000 0.13714 25 A9 -0.01142 0.01142 0.00000 0.14770 26 A10 -0.07908 0.07908 0.00000 0.14791 27 A11 -0.00936 0.00936 0.00000 0.17647 28 A12 -0.00447 0.00447 0.00625 0.21670 29 A13 0.01576 -0.01576 -0.00867 0.34411 30 A14 0.00700 -0.00700 0.00000 0.34435 31 A15 0.01555 -0.01555 0.00000 0.34436 32 A16 -0.07908 0.07908 0.00000 0.34436 33 A17 0.00700 -0.00700 0.00000 0.34441 34 A18 0.01576 -0.01576 0.00000 0.34441 35 A19 -0.00447 0.00447 0.00000 0.34441 36 A20 -0.00936 0.00936 -0.01026 0.34521 37 A21 0.01555 -0.01555 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00975 0.34626 39 A23 -0.01142 0.01142 -0.02547 0.35688 40 A24 0.01142 -0.01142 0.00000 0.37312 41 A25 0.07908 -0.07908 0.00000 0.39078 42 A26 -0.00700 0.00700 0.00000 0.39078 43 A27 -0.01576 0.01576 0.000001000.00000 44 A28 0.00447 -0.00447 0.000001000.00000 45 A29 0.00936 -0.00936 0.000001000.00000 46 A30 -0.01555 0.01555 0.000001000.00000 47 D1 0.07076 -0.07076 0.000001000.00000 48 D2 0.07327 -0.07327 0.000001000.00000 49 D3 0.05068 -0.05068 0.000001000.00000 50 D4 0.05320 -0.05320 0.000001000.00000 51 D5 -0.01005 0.01005 0.000001000.00000 52 D6 -0.00754 0.00754 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03627 -0.03627 0.000001000.00000 55 D9 0.07707 -0.07707 0.000001000.00000 56 D10 -0.07707 0.07707 0.000001000.00000 57 D11 -0.04080 0.04080 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03627 0.03627 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04080 -0.04080 0.000001000.00000 62 D16 0.07076 -0.07076 0.000001000.00000 63 D17 0.05068 -0.05068 0.000001000.00000 64 D18 -0.01005 0.01005 0.000001000.00000 65 D19 0.07327 -0.07327 0.000001000.00000 66 D20 0.05320 -0.05320 0.000001000.00000 67 D21 -0.00754 0.00754 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03627 -0.03627 0.000001000.00000 70 D24 0.07707 -0.07707 0.000001000.00000 71 D25 -0.07707 0.07707 0.000001000.00000 72 D26 -0.04080 0.04080 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03627 0.03627 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04080 -0.04080 0.000001000.00000 77 D31 -0.07076 0.07076 0.000001000.00000 78 D32 -0.07327 0.07327 0.000001000.00000 79 D33 0.01005 -0.01005 0.000001000.00000 80 D34 0.00754 -0.00754 0.000001000.00000 81 D35 -0.05068 0.05068 0.000001000.00000 82 D36 -0.05320 0.05320 0.000001000.00000 83 D37 -0.07076 0.07076 0.000001000.00000 84 D38 0.01005 -0.01005 0.000001000.00000 85 D39 -0.05068 0.05068 0.000001000.00000 86 D40 -0.07327 0.07327 0.000001000.00000 87 D41 0.00754 -0.00754 0.000001000.00000 88 D42 -0.05320 0.05320 0.000001000.00000 RFO step: Lambda0=1.684122771D-02 Lambda=-2.45042798D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.04489564 RMS(Int)= 0.00075761 Iteration 2 RMS(Cart)= 0.00071258 RMS(Int)= 0.00025962 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00025962 ClnCor: largest displacement from symmetrization is 5.57D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69180 -0.02544 0.00000 -0.02595 -0.02645 2.66536 R2 6.93060 -0.02596 0.00000 -0.19388 -0.19363 6.73697 R3 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 R4 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R5 2.69180 -0.02544 0.00000 -0.02601 -0.02645 2.66536 R6 2.05290 -0.00780 0.00000 -0.00424 -0.00424 2.04866 R7 6.93060 -0.02596 0.00000 -0.19285 -0.19363 6.73697 R8 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 R9 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R10 2.69180 -0.02544 0.00000 -0.02601 -0.02645 2.66536 R11 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R12 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 R13 2.69180 -0.02544 0.00000 -0.02595 -0.02645 2.66536 R14 2.05290 -0.00780 0.00000 -0.00424 -0.00424 2.04866 R15 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R16 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 A1 0.94971 0.00122 0.00000 -0.00941 -0.00963 0.94008 A2 1.94972 0.01019 0.00000 0.03341 0.03322 1.98294 A3 2.23886 -0.00740 0.00000 -0.02727 -0.02756 2.21130 A4 2.18707 0.00564 0.00000 0.02547 0.02544 2.21251 A5 1.64389 -0.00079 0.00000 0.01246 0.01257 1.65647 A6 2.09412 -0.00307 0.00000 -0.00766 -0.00837 2.08575 A7 2.21071 0.00901 0.00000 -0.00242 -0.00297 2.20774 A8 1.99488 -0.00251 0.00000 0.00528 0.00538 2.00027 A9 1.99488 -0.00251 0.00000 0.00527 0.00538 2.00027 A10 0.94971 0.00122 0.00000 -0.00953 -0.00963 0.94008 A11 1.94972 0.01019 0.00000 0.03340 0.03322 1.98294 A12 2.23886 -0.00740 0.00000 -0.02728 -0.02756 2.21130 A13 2.18707 0.00564 0.00000 0.02550 0.02544 2.21251 A14 1.64389 -0.00079 0.00000 0.01247 0.01257 1.65647 A15 2.09412 -0.00307 0.00000 -0.00764 -0.00837 2.08575 A16 0.94971 0.00122 0.00000 -0.00953 -0.00963 0.94008 A17 1.64389 -0.00079 0.00000 0.01247 0.01257 1.65647 A18 2.18707 0.00564 0.00000 0.02550 0.02544 2.21251 A19 2.23886 -0.00740 0.00000 -0.02728 -0.02756 2.21130 A20 1.94972 0.01019 0.00000 0.03340 0.03322 1.98294 A21 2.09412 -0.00307 0.00000 -0.00764 -0.00837 2.08575 A22 2.21071 0.00901 0.00000 -0.00242 -0.00297 2.20774 A23 1.99488 -0.00251 0.00000 0.00527 0.00538 2.00027 A24 1.99488 -0.00251 0.00000 0.00528 0.00538 2.00027 A25 0.94971 0.00122 0.00000 -0.00941 -0.00963 0.94008 A26 1.64389 -0.00079 0.00000 0.01246 0.01257 1.65647 A27 2.18707 0.00564 0.00000 0.02547 0.02544 2.21251 A28 2.23886 -0.00740 0.00000 -0.02727 -0.02756 2.21130 A29 1.94972 0.01019 0.00000 0.03341 0.03322 1.98294 A30 2.09412 -0.00307 0.00000 -0.00766 -0.00837 2.08575 D1 1.07345 0.00395 0.00000 -0.02002 -0.02054 1.05291 D2 -1.61468 -0.00540 0.00000 -0.04268 -0.04291 -1.65758 D3 -3.13819 0.00488 0.00000 -0.00921 -0.00959 3.13541 D4 0.45687 -0.00447 0.00000 -0.03188 -0.03196 0.42491 D5 -0.03028 -0.00507 0.00000 -0.06282 -0.06283 -0.09311 D6 -2.71842 -0.01442 0.00000 -0.08549 -0.08519 -2.80361 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.77935 0.01020 0.00000 0.04349 0.04371 0.82306 D9 -1.52018 0.01126 0.00000 0.02316 0.02301 -1.49717 D10 1.52018 -0.01126 0.00000 -0.02316 -0.02301 1.49717 D11 -0.84206 -0.00106 0.00000 0.02033 0.02070 -0.82136 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -0.77935 -0.01020 0.00000 -0.04349 -0.04371 -0.82306 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.84206 0.00106 0.00000 -0.02033 -0.02070 0.82136 D16 -1.07345 -0.00395 0.00000 0.02013 0.02054 -1.05291 D17 3.13819 -0.00488 0.00000 0.00929 0.00959 -3.13541 D18 0.03028 0.00507 0.00000 0.06281 0.06283 0.09311 D19 1.61468 0.00540 0.00000 0.04280 0.04291 1.65758 D20 -0.45687 0.00447 0.00000 0.03196 0.03196 -0.42491 D21 2.71842 0.01442 0.00000 0.08548 0.08519 2.80361 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.77935 -0.01020 0.00000 -0.04343 -0.04371 -0.82306 D24 1.52018 -0.01126 0.00000 -0.02304 -0.02301 1.49717 D25 -1.52018 0.01126 0.00000 0.02304 0.02301 -1.49717 D26 0.84206 0.00106 0.00000 -0.02039 -0.02070 0.82136 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.77935 0.01020 0.00000 0.04343 0.04371 0.82306 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.84206 -0.00106 0.00000 0.02039 0.02070 -0.82136 D31 1.07345 0.00395 0.00000 -0.02013 -0.02054 1.05291 D32 -1.61468 -0.00540 0.00000 -0.04280 -0.04291 -1.65758 D33 -0.03028 -0.00507 0.00000 -0.06281 -0.06283 -0.09311 D34 -2.71842 -0.01442 0.00000 -0.08548 -0.08519 -2.80361 D35 -3.13819 0.00488 0.00000 -0.00929 -0.00959 3.13541 D36 0.45687 -0.00447 0.00000 -0.03196 -0.03196 0.42491 D37 -1.07345 -0.00395 0.00000 0.02002 0.02054 -1.05291 D38 0.03028 0.00507 0.00000 0.06282 0.06283 0.09311 D39 3.13819 -0.00488 0.00000 0.00921 0.00959 -3.13541 D40 1.61468 0.00540 0.00000 0.04268 0.04291 1.65758 D41 2.71842 0.01442 0.00000 0.08549 0.08519 2.80361 D42 -0.45687 0.00447 0.00000 0.03188 0.03196 -0.42491 Item Value Threshold Converged? Maximum Force 0.025959 0.000450 NO RMS Force 0.009686 0.000300 NO Maximum Displacement 0.114716 0.001800 NO RMS Displacement 0.045046 0.001200 NO Predicted change in Energy=-2.449843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738771 0.208795 -0.332380 2 6 0 -1.177222 -0.390142 0.814483 3 6 0 -0.308858 0.223292 1.741305 4 6 0 0.308858 -0.223292 -1.741305 5 6 0 1.177222 0.390142 -0.814483 6 6 0 1.738771 -0.208795 0.332380 7 1 0 -2.374415 -0.457474 -0.902705 8 1 0 -1.095382 -1.470048 0.765599 9 1 0 1.095382 1.470048 -0.765599 10 1 0 1.652694 -1.244876 0.627777 11 1 0 2.374415 0.457474 0.902705 12 1 0 -1.652694 1.244876 -0.627777 13 1 0 0.002572 -0.433376 2.544442 14 1 0 -0.008934 1.261541 1.756033 15 1 0 0.008934 -1.261541 -1.756033 16 1 0 -0.002572 0.433376 -2.544442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410446 0.000000 3 C 2.518935 1.410446 0.000000 4 C 2.522807 2.961136 3.565051 0.000000 5 C 2.961136 2.967454 2.961136 1.410446 0.000000 6 C 3.565051 2.961136 2.522807 2.518935 1.410446 7 H 1.083157 2.094407 3.423560 2.821001 3.652446 8 H 2.106662 1.084105 2.106662 3.132230 3.334921 9 H 3.132230 3.334921 3.132230 2.106662 1.084105 10 H 3.812755 2.962069 2.691310 2.908965 2.231473 11 H 4.301811 3.652446 2.821001 3.423560 2.094407 12 H 1.080802 2.231473 2.908965 2.691310 2.962069 13 H 3.423560 2.094407 1.083157 4.301811 3.652446 14 H 2.908965 2.231473 1.080802 3.812755 2.962069 15 H 2.691310 2.962069 3.812755 1.080802 2.231473 16 H 2.821001 3.652446 4.301811 1.083157 2.094407 6 7 8 9 10 6 C 0.000000 7 H 4.301811 0.000000 8 H 3.132230 2.333339 0.000000 9 H 2.106662 3.971603 3.973435 0.000000 10 H 1.080802 4.379496 2.760728 3.102081 0.000000 11 H 1.083157 5.162172 3.971603 2.333339 1.869348 12 H 3.812755 1.869348 3.102081 2.760728 4.324450 13 H 2.821001 4.187298 2.333339 3.971603 2.656133 14 H 2.691310 3.952139 3.102081 2.760728 3.211868 15 H 2.908965 2.656133 2.760728 3.102081 2.895648 16 H 3.423560 3.019032 3.971603 2.333339 3.952139 11 12 13 14 15 11 H 0.000000 12 H 4.379496 0.000000 13 H 3.019032 3.952139 0.000000 14 H 2.656133 2.895648 1.869348 0.000000 15 H 3.952139 3.211868 4.379496 4.324450 0.000000 16 H 4.187298 2.656133 5.162172 4.379496 1.869348 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.261404 1.259467 2 6 0 0.629566 1.343537 0.000000 3 6 0 0.000000 1.261404 -1.259467 4 6 0 0.000000 -1.261404 1.259467 5 6 0 -0.629566 -1.343537 0.000000 6 6 0 0.000000 -1.261404 -1.259467 7 1 0 0.685880 1.344696 2.093649 8 1 0 1.677240 1.064853 0.000000 9 1 0 -1.677240 -1.064853 0.000000 10 1 0 1.062714 -1.204020 -1.447824 11 1 0 -0.685880 -1.344696 -2.093649 12 1 0 -1.062714 1.204020 1.447824 13 1 0 0.685880 1.344696 -2.093649 14 1 0 -1.062714 1.204020 -1.447824 15 1 0 1.062714 -1.204020 1.447824 16 1 0 -0.685880 -1.344696 2.093649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2252259 3.2241507 2.0912736 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2352920733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.557983437 A.U. after 10 cycles Convg = 0.2715D-08 -V/T = 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033623000 -0.032966452 0.005084713 2 6 0.019003853 0.040810363 -0.013389439 3 6 0.007416321 -0.033232141 -0.032920669 4 6 -0.007416321 0.033232141 0.032920669 5 6 -0.019003853 -0.040810363 0.013389439 6 6 -0.033623000 0.032966452 -0.005084713 7 1 0.001897088 0.012706521 -0.003992206 8 1 -0.018563808 0.003797852 0.012774157 9 1 0.018563808 -0.003797852 -0.012774157 10 1 0.009456175 0.005291547 -0.013403383 11 1 -0.001897088 -0.012706521 0.003992206 12 1 -0.009456175 -0.005291547 0.013403383 13 1 0.004322724 0.012731112 -0.000474507 14 1 -0.015854661 -0.005356416 0.004124188 15 1 0.015854661 0.005356416 -0.004124188 16 1 -0.004322724 -0.012731112 0.000474507 ------------------------------------------------------------------- Cartesian Forces: Max 0.040810363 RMS 0.018451002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021808614 RMS 0.007627828 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00431 0.00696 0.00937 0.01565 0.01619 Eigenvalues --- 0.01657 0.02190 0.02239 0.02257 0.02258 Eigenvalues --- 0.02784 0.02823 0.03052 0.03499 0.06445 Eigenvalues --- 0.06618 0.10052 0.10109 0.10286 0.11421 Eigenvalues --- 0.11842 0.12569 0.13529 0.13696 0.14859 Eigenvalues --- 0.14876 0.17649 0.21639 0.34423 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34518 0.34598 0.34625 0.35597 0.37235 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D10 D24 D25 1 0.22903 0.22903 0.22214 0.22214 0.22214 D9 D11 D30 D26 D15 1 0.22214 0.21956 0.21956 0.21956 0.21956 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03649 -0.03649 0.00000 0.01657 2 R2 -0.65777 0.65777 -0.01707 0.00696 3 R3 0.00178 -0.00178 0.00000 0.00937 4 R4 0.00131 -0.00131 0.00791 0.01565 5 R5 -0.03649 0.03649 0.00000 0.01619 6 R6 0.00000 0.00000 0.00000 0.00431 7 R7 0.65777 -0.65777 -0.00303 0.02190 8 R8 -0.00178 0.00178 0.00000 0.02239 9 R9 -0.00131 0.00131 0.00000 0.02257 10 R10 -0.03649 0.03649 0.00000 0.02258 11 R11 -0.00131 0.00131 0.00000 0.02784 12 R12 -0.00178 0.00178 -0.00120 0.02823 13 R13 0.03649 -0.03649 0.00000 0.03052 14 R14 0.00000 0.00000 0.00000 0.03499 15 R15 0.00131 -0.00131 0.00000 0.06445 16 R16 0.00178 -0.00178 -0.01795 0.06618 17 A1 0.07808 -0.07808 0.00812 0.10052 18 A2 0.00889 -0.00889 0.00000 0.10109 19 A3 0.00227 -0.00227 0.00000 0.10286 20 A4 -0.01700 0.01700 0.00000 0.11421 21 A5 -0.00395 0.00395 0.00000 0.11842 22 A6 -0.01561 0.01561 0.00000 0.12569 23 A7 0.00000 0.00000 -0.00339 0.13529 24 A8 0.01032 -0.01032 0.00000 0.13696 25 A9 -0.01032 0.01032 0.00000 0.14859 26 A10 -0.07808 0.07808 0.00000 0.14876 27 A11 -0.00889 0.00889 0.00000 0.17649 28 A12 -0.00227 0.00227 0.00422 0.21639 29 A13 0.01700 -0.01700 -0.00549 0.34423 30 A14 0.00395 -0.00395 0.00000 0.34435 31 A15 0.01561 -0.01561 0.00000 0.34436 32 A16 -0.07808 0.07808 0.00000 0.34436 33 A17 0.00395 -0.00395 0.00000 0.34441 34 A18 0.01700 -0.01700 0.00000 0.34441 35 A19 -0.00227 0.00227 0.00000 0.34441 36 A20 -0.00889 0.00889 -0.00772 0.34518 37 A21 0.01561 -0.01561 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00684 0.34625 39 A23 -0.01032 0.01032 -0.01902 0.35597 40 A24 0.01032 -0.01032 0.00000 0.37235 41 A25 0.07808 -0.07808 0.00000 0.39078 42 A26 -0.00395 0.00395 0.00000 0.39078 43 A27 -0.01700 0.01700 0.000001000.00000 44 A28 0.00227 -0.00227 0.000001000.00000 45 A29 0.00889 -0.00889 0.000001000.00000 46 A30 -0.01561 0.01561 0.000001000.00000 47 D1 0.07130 -0.07130 0.000001000.00000 48 D2 0.07347 -0.07347 0.000001000.00000 49 D3 0.05206 -0.05206 0.000001000.00000 50 D4 0.05424 -0.05424 0.000001000.00000 51 D5 -0.00910 0.00910 0.000001000.00000 52 D6 -0.00693 0.00693 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03702 -0.03702 0.000001000.00000 55 D9 0.07843 -0.07843 0.000001000.00000 56 D10 -0.07843 0.07843 0.000001000.00000 57 D11 -0.04141 0.04141 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03702 0.03702 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04141 -0.04141 0.000001000.00000 62 D16 0.07130 -0.07130 0.000001000.00000 63 D17 0.05206 -0.05206 0.000001000.00000 64 D18 -0.00910 0.00910 0.000001000.00000 65 D19 0.07347 -0.07347 0.000001000.00000 66 D20 0.05424 -0.05424 0.000001000.00000 67 D21 -0.00693 0.00693 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03702 -0.03702 0.000001000.00000 70 D24 0.07843 -0.07843 0.000001000.00000 71 D25 -0.07843 0.07843 0.000001000.00000 72 D26 -0.04141 0.04141 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03702 0.03702 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04141 -0.04141 0.000001000.00000 77 D31 -0.07130 0.07130 0.000001000.00000 78 D32 -0.07347 0.07347 0.000001000.00000 79 D33 0.00910 -0.00910 0.000001000.00000 80 D34 0.00693 -0.00693 0.000001000.00000 81 D35 -0.05206 0.05206 0.000001000.00000 82 D36 -0.05424 0.05424 0.000001000.00000 83 D37 -0.07130 0.07130 0.000001000.00000 84 D38 0.00910 -0.00910 0.000001000.00000 85 D39 -0.05206 0.05206 0.000001000.00000 86 D40 -0.07347 0.07347 0.000001000.00000 87 D41 0.00693 -0.00693 0.000001000.00000 88 D42 -0.05424 0.05424 0.000001000.00000 RFO step: Lambda0=1.657108605D-02 Lambda=-1.90697191D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.04044302 RMS(Int)= 0.00106097 Iteration 2 RMS(Cart)= 0.00097337 RMS(Int)= 0.00043726 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00043726 ClnCor: largest displacement from symmetrization is 8.10D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66536 -0.01830 0.00000 -0.02031 -0.02059 2.64476 R2 6.73697 -0.02181 0.00000 -0.19024 -0.18999 6.54698 R3 2.04687 -0.00683 0.00000 -0.00649 -0.00649 2.04038 R4 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R5 2.66536 -0.01830 0.00000 -0.02030 -0.02059 2.64476 R6 2.04866 -0.00576 0.00000 -0.00322 -0.00322 2.04544 R7 6.73697 -0.02181 0.00000 -0.19039 -0.18999 6.54698 R8 2.04687 -0.00683 0.00000 -0.00649 -0.00649 2.04038 R9 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R10 2.66536 -0.01830 0.00000 -0.02030 -0.02059 2.64476 R11 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R12 2.04687 -0.00683 0.00000 -0.00649 -0.00649 2.04038 R13 2.66536 -0.01830 0.00000 -0.02031 -0.02059 2.64476 R14 2.04866 -0.00576 0.00000 -0.00322 -0.00322 2.04544 R15 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R16 2.04687 -0.00683 0.00000 -0.00649 -0.00649 2.04038 A1 0.94008 0.00131 0.00000 -0.00053 -0.00072 0.93937 A2 1.98294 0.00815 0.00000 0.03170 0.03109 2.01403 A3 2.21130 -0.00601 0.00000 -0.02722 -0.02802 2.18328 A4 2.21251 0.00549 0.00000 0.03913 0.03879 2.25130 A5 1.65647 -0.00064 0.00000 0.01294 0.01301 1.66947 A6 2.08575 -0.00283 0.00000 -0.01050 -0.01187 2.07388 A7 2.20774 0.00565 0.00000 -0.00669 -0.00710 2.20065 A8 2.00027 -0.00144 0.00000 0.00573 0.00588 2.00614 A9 2.00027 -0.00144 0.00000 0.00574 0.00588 2.00614 A10 0.94008 0.00131 0.00000 -0.00051 -0.00072 0.93937 A11 1.98294 0.00815 0.00000 0.03170 0.03109 2.01403 A12 2.21130 -0.00601 0.00000 -0.02722 -0.02802 2.18328 A13 2.21251 0.00549 0.00000 0.03913 0.03879 2.25130 A14 1.65647 -0.00064 0.00000 0.01294 0.01301 1.66947 A15 2.08575 -0.00283 0.00000 -0.01050 -0.01187 2.07388 A16 0.94008 0.00131 0.00000 -0.00051 -0.00072 0.93937 A17 1.65647 -0.00064 0.00000 0.01294 0.01301 1.66947 A18 2.21251 0.00549 0.00000 0.03913 0.03879 2.25130 A19 2.21130 -0.00601 0.00000 -0.02722 -0.02802 2.18328 A20 1.98294 0.00815 0.00000 0.03170 0.03109 2.01403 A21 2.08575 -0.00283 0.00000 -0.01050 -0.01187 2.07388 A22 2.20774 0.00565 0.00000 -0.00669 -0.00710 2.20065 A23 2.00027 -0.00144 0.00000 0.00574 0.00588 2.00614 A24 2.00027 -0.00144 0.00000 0.00573 0.00588 2.00614 A25 0.94008 0.00131 0.00000 -0.00053 -0.00072 0.93937 A26 1.65647 -0.00064 0.00000 0.01294 0.01301 1.66947 A27 2.21251 0.00549 0.00000 0.03913 0.03879 2.25130 A28 2.21130 -0.00601 0.00000 -0.02722 -0.02802 2.18328 A29 1.98294 0.00815 0.00000 0.03170 0.03109 2.01403 A30 2.08575 -0.00283 0.00000 -0.01050 -0.01187 2.07388 D1 1.05291 0.00166 0.00000 -0.04045 -0.04091 1.01200 D2 -1.65758 -0.00535 0.00000 -0.05529 -0.05564 -1.71322 D3 3.13541 0.00377 0.00000 -0.01068 -0.01082 3.12459 D4 0.42491 -0.00325 0.00000 -0.02552 -0.02554 0.39937 D5 -0.09311 -0.00560 0.00000 -0.09269 -0.09240 -0.18552 D6 -2.80361 -0.01262 0.00000 -0.10752 -0.10713 -2.91074 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.82306 0.00832 0.00000 0.04855 0.04892 0.87198 D9 -1.49717 0.00878 0.00000 0.01816 0.01809 -1.47908 D10 1.49717 -0.00878 0.00000 -0.01816 -0.01809 1.47908 D11 -0.82136 -0.00046 0.00000 0.03040 0.03083 -0.79053 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.82306 -0.00832 0.00000 -0.04855 -0.04892 -0.87198 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.82136 0.00046 0.00000 -0.03040 -0.03083 0.79053 D16 -1.05291 -0.00166 0.00000 0.04044 0.04091 -1.01200 D17 -3.13541 -0.00377 0.00000 0.01067 0.01082 -3.12459 D18 0.09311 0.00560 0.00000 0.09269 0.09240 0.18552 D19 1.65758 0.00535 0.00000 0.05527 0.05564 1.71322 D20 -0.42491 0.00325 0.00000 0.02550 0.02554 -0.39937 D21 2.80361 0.01262 0.00000 0.10753 0.10713 2.91074 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.82306 -0.00832 0.00000 -0.04856 -0.04892 -0.87198 D24 1.49717 -0.00878 0.00000 -0.01817 -0.01809 1.47908 D25 -1.49717 0.00878 0.00000 0.01817 0.01809 -1.47908 D26 0.82136 0.00046 0.00000 -0.03039 -0.03083 0.79053 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.82306 0.00832 0.00000 0.04856 0.04892 0.87198 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.82136 -0.00046 0.00000 0.03039 0.03083 -0.79053 D31 1.05291 0.00166 0.00000 -0.04044 -0.04091 1.01200 D32 -1.65758 -0.00535 0.00000 -0.05527 -0.05564 -1.71322 D33 -0.09311 -0.00560 0.00000 -0.09269 -0.09240 -0.18552 D34 -2.80361 -0.01262 0.00000 -0.10753 -0.10713 -2.91074 D35 3.13541 0.00377 0.00000 -0.01067 -0.01082 3.12459 D36 0.42491 -0.00325 0.00000 -0.02550 -0.02554 0.39937 D37 -1.05291 -0.00166 0.00000 0.04045 0.04091 -1.01200 D38 0.09311 0.00560 0.00000 0.09269 0.09240 0.18552 D39 -3.13541 -0.00377 0.00000 0.01068 0.01082 -3.12459 D40 1.65758 0.00535 0.00000 0.05529 0.05564 1.71322 D41 2.80361 0.01262 0.00000 0.10752 0.10713 2.91074 D42 -0.42491 0.00325 0.00000 0.02552 0.02554 -0.39937 Item Value Threshold Converged? Maximum Force 0.021809 0.000450 NO RMS Force 0.007628 0.000300 NO Maximum Displacement 0.103240 0.001800 NO RMS Displacement 0.040476 0.001200 NO Predicted change in Energy=-2.184933D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684139 0.195117 -0.355411 2 6 0 -1.145231 -0.397065 0.792472 3 6 0 -0.267820 0.209476 1.698559 4 6 0 0.267820 -0.209476 -1.698559 5 6 0 1.145231 0.397065 -0.792472 6 6 0 1.684139 -0.195117 0.355411 7 1 0 -2.332394 -0.438178 -0.942353 8 1 0 -1.104726 -1.478516 0.772102 9 1 0 1.104726 1.478516 -0.772102 10 1 0 1.620263 -1.242975 0.600454 11 1 0 2.332394 0.438178 0.942353 12 1 0 -1.620263 1.242975 -0.600454 13 1 0 0.054442 -0.413979 2.519077 14 1 0 -0.022929 1.259169 1.716028 15 1 0 0.022929 -1.259169 -1.716028 16 1 0 -0.054442 0.413979 -2.519077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399548 0.000000 3 C 2.494987 1.399548 0.000000 4 C 2.403724 2.870042 3.464513 0.000000 5 C 2.870042 2.896361 2.870042 1.399548 0.000000 6 C 3.464513 2.870042 2.403724 2.494987 1.399548 7 H 1.079721 2.102538 3.414138 2.717585 3.579661 8 H 2.099536 1.082401 2.099536 3.098147 3.320844 9 H 3.098147 3.320844 3.098147 2.099536 1.082401 10 H 3.728386 2.898343 2.623034 2.860539 2.203549 11 H 4.227979 3.579661 2.717585 3.414138 2.102538 12 H 1.078023 2.203549 2.860539 2.623034 2.898343 13 H 3.414138 2.102538 1.079721 4.227979 3.579661 14 H 2.860539 2.203549 1.078023 3.728386 2.898343 15 H 2.623034 2.898343 3.728386 1.078023 2.203549 16 H 2.717585 3.579661 4.227979 1.079721 2.102538 6 7 8 9 10 6 C 0.000000 7 H 4.227979 0.000000 8 H 3.098147 2.351347 0.000000 9 H 2.099536 3.939098 4.001286 0.000000 10 H 1.078023 4.318733 2.740531 3.091311 0.000000 11 H 1.079721 5.106894 3.939098 2.351347 1.857499 12 H 3.728386 1.857499 3.091311 2.740531 4.257128 13 H 2.717585 4.204649 2.351347 3.939098 2.611541 14 H 2.623034 3.909170 3.091311 2.740531 3.194575 15 H 2.860539 2.611541 2.740531 3.091311 2.813863 16 H 3.414138 2.898499 3.939098 2.351347 3.909170 11 12 13 14 15 11 H 0.000000 12 H 4.318733 0.000000 13 H 2.898499 3.909170 0.000000 14 H 2.611541 2.813863 1.857499 0.000000 15 H 3.909170 3.194575 4.318733 4.257128 0.000000 16 H 4.204649 2.611541 5.106894 4.318733 1.857499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.201862 1.247493 2 6 0 0.625825 1.305975 0.000000 3 6 0 0.000000 1.201862 -1.247493 4 6 0 0.000000 -1.201862 1.247493 5 6 0 -0.625825 -1.305975 0.000000 6 6 0 0.000000 -1.201862 -1.247493 7 1 0 0.653165 1.293715 2.102324 8 1 0 1.684304 1.079671 0.000000 9 1 0 -1.684304 -1.079671 0.000000 10 1 0 1.066095 -1.189441 -1.406932 11 1 0 -0.653165 -1.293715 -2.102324 12 1 0 -1.066095 1.189441 1.406932 13 1 0 0.653165 1.293715 -2.102324 14 1 0 -1.066095 1.189441 -1.406932 15 1 0 1.066095 -1.189441 1.406932 16 1 0 -0.653165 -1.293715 2.102324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2972762 3.4499658 2.1984758 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7727861180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.579417263 A.U. after 10 cycles Convg = 0.2712D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029232372 -0.024617119 0.001888511 2 6 0.011325167 0.026918934 -0.007997474 3 6 0.008788178 -0.024824387 -0.027760014 4 6 -0.008788178 0.024824387 0.027760014 5 6 -0.011325167 -0.026918934 0.007997474 6 6 -0.029232372 0.024617119 -0.001888511 7 1 0.000881439 0.009549539 -0.002803357 8 1 -0.015354939 0.003346831 0.010564629 9 1 0.015354939 -0.003346831 -0.010564629 10 1 0.008248001 0.003904570 -0.010211184 11 1 -0.000881439 -0.009549539 0.002803357 12 1 -0.008248001 -0.003904570 0.010211184 13 1 0.002871120 0.009569711 0.000082114 14 1 -0.012450618 -0.003947177 0.004116475 15 1 0.012450618 0.003947177 -0.004116475 16 1 -0.002871120 -0.009569711 -0.000082114 ------------------------------------------------------------------- Cartesian Forces: Max 0.029232372 RMS 0.014110253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016799177 RMS 0.005721571 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00437 0.00884 0.00921 0.01518 0.01618 Eigenvalues --- 0.01625 0.02204 0.02215 0.02220 0.02222 Eigenvalues --- 0.02675 0.02749 0.03040 0.03475 0.06251 Eigenvalues --- 0.06900 0.09772 0.09983 0.10036 0.11665 Eigenvalues --- 0.11716 0.12475 0.13439 0.13657 0.14904 Eigenvalues --- 0.14921 0.17688 0.21616 0.34428 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34598 0.34624 0.35491 0.37209 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D9 D25 D10 1 0.23101 0.23101 0.22176 0.22176 0.22176 D24 D15 D26 D30 D11 1 0.22176 0.22021 0.22021 0.22021 0.22021 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03533 -0.03533 0.00000 0.01625 2 R2 -0.65755 0.65755 -0.01454 0.00884 3 R3 0.00178 -0.00178 0.00000 0.00921 4 R4 0.00130 -0.00130 0.00503 0.01518 5 R5 -0.03533 0.03533 0.00000 0.01618 6 R6 0.00000 0.00000 0.00000 0.00437 7 R7 0.65755 -0.65755 0.00000 0.02204 8 R8 -0.00178 0.00178 0.00000 0.02215 9 R9 -0.00130 0.00130 -0.00281 0.02220 10 R10 -0.03533 0.03533 0.00000 0.02222 11 R11 -0.00130 0.00130 0.00000 0.02675 12 R12 -0.00178 0.00178 -0.00065 0.02749 13 R13 0.03533 -0.03533 0.00000 0.03040 14 R14 0.00000 0.00000 0.00000 0.03475 15 R15 0.00130 -0.00130 0.00000 0.06251 16 R16 0.00178 -0.00178 -0.01413 0.06900 17 A1 0.07696 -0.07696 0.00540 0.09772 18 A2 0.00779 -0.00779 0.00000 0.09983 19 A3 -0.00073 0.00073 0.00000 0.10036 20 A4 -0.01741 0.01741 0.00000 0.11665 21 A5 -0.00105 0.00105 0.00000 0.11716 22 A6 -0.01573 0.01573 0.00000 0.12475 23 A7 0.00000 0.00000 -0.00245 0.13439 24 A8 0.00982 -0.00982 0.00000 0.13657 25 A9 -0.00982 0.00982 0.00000 0.14904 26 A10 -0.07696 0.07696 0.00000 0.14921 27 A11 -0.00779 0.00779 0.00000 0.17688 28 A12 0.00073 -0.00073 0.00199 0.21616 29 A13 0.01741 -0.01741 -0.00326 0.34428 30 A14 0.00105 -0.00105 0.00000 0.34435 31 A15 0.01573 -0.01573 0.00000 0.34436 32 A16 -0.07696 0.07696 0.00000 0.34436 33 A17 0.00105 -0.00105 0.00000 0.34441 34 A18 0.01741 -0.01741 0.00000 0.34441 35 A19 0.00073 -0.00073 0.00000 0.34441 36 A20 -0.00779 0.00779 -0.00529 0.34519 37 A21 0.01573 -0.01573 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00465 0.34624 39 A23 -0.00982 0.00982 -0.01327 0.35491 40 A24 0.00982 -0.00982 0.00000 0.37209 41 A25 0.07696 -0.07696 0.00000 0.39078 42 A26 -0.00105 0.00105 0.00000 0.39078 43 A27 -0.01741 0.01741 0.000001000.00000 44 A28 -0.00073 0.00073 0.000001000.00000 45 A29 0.00779 -0.00779 0.000001000.00000 46 A30 -0.01573 0.01573 0.000001000.00000 47 D1 0.07062 -0.07062 0.000001000.00000 48 D2 0.07264 -0.07264 0.000001000.00000 49 D3 0.05330 -0.05330 0.000001000.00000 50 D4 0.05532 -0.05532 0.000001000.00000 51 D5 -0.00856 0.00856 0.000001000.00000 52 D6 -0.00654 0.00654 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03739 -0.03739 0.000001000.00000 55 D9 0.08014 -0.08014 0.000001000.00000 56 D10 -0.08014 0.08014 0.000001000.00000 57 D11 -0.04275 0.04275 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03739 0.03739 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04275 -0.04275 0.000001000.00000 62 D16 0.07062 -0.07062 0.000001000.00000 63 D17 0.05330 -0.05330 0.000001000.00000 64 D18 -0.00856 0.00856 0.000001000.00000 65 D19 0.07264 -0.07264 0.000001000.00000 66 D20 0.05532 -0.05532 0.000001000.00000 67 D21 -0.00654 0.00654 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03739 -0.03739 0.000001000.00000 70 D24 0.08014 -0.08014 0.000001000.00000 71 D25 -0.08014 0.08014 0.000001000.00000 72 D26 -0.04275 0.04275 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03739 0.03739 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04275 -0.04275 0.000001000.00000 77 D31 -0.07062 0.07062 0.000001000.00000 78 D32 -0.07264 0.07264 0.000001000.00000 79 D33 0.00856 -0.00856 0.000001000.00000 80 D34 0.00654 -0.00654 0.000001000.00000 81 D35 -0.05330 0.05330 0.000001000.00000 82 D36 -0.05532 0.05532 0.000001000.00000 83 D37 -0.07062 0.07062 0.000001000.00000 84 D38 0.00856 -0.00856 0.000001000.00000 85 D39 -0.05330 0.05330 0.000001000.00000 86 D40 -0.07264 0.07264 0.000001000.00000 87 D41 0.00654 -0.00654 0.000001000.00000 88 D42 -0.05532 0.05532 0.000001000.00000 RFO step: Lambda0=1.624862794D-02 Lambda=-1.38113848D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03873041 RMS(Int)= 0.00149214 Iteration 2 RMS(Cart)= 0.00161499 RMS(Int)= 0.00064128 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00064128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064128 ClnCor: largest displacement from symmetrization is 6.00D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64476 -0.01244 0.00000 -0.01504 -0.01524 2.62952 R2 6.54698 -0.01680 0.00000 -0.18489 -0.18474 6.36224 R3 2.04038 -0.00461 0.00000 -0.00491 -0.00491 2.03547 R4 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R5 2.64476 -0.01244 0.00000 -0.01505 -0.01524 2.62952 R6 2.04544 -0.00412 0.00000 -0.00275 -0.00275 2.04269 R7 6.54698 -0.01680 0.00000 -0.18478 -0.18474 6.36224 R8 2.04038 -0.00461 0.00000 -0.00491 -0.00491 2.03547 R9 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R10 2.64476 -0.01244 0.00000 -0.01505 -0.01524 2.62952 R11 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R12 2.04038 -0.00461 0.00000 -0.00491 -0.00491 2.03547 R13 2.64476 -0.01244 0.00000 -0.01504 -0.01524 2.62952 R14 2.04544 -0.00412 0.00000 -0.00275 -0.00275 2.04269 R15 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R16 2.04038 -0.00461 0.00000 -0.00491 -0.00491 2.03547 A1 0.93937 0.00183 0.00000 0.01250 0.01235 0.95172 A2 2.01403 0.00580 0.00000 0.02688 0.02548 2.03951 A3 2.18328 -0.00467 0.00000 -0.02751 -0.02882 2.15446 A4 2.25130 0.00494 0.00000 0.05140 0.05080 2.30210 A5 1.66947 -0.00095 0.00000 0.00829 0.00841 1.67788 A6 2.07388 -0.00231 0.00000 -0.01441 -0.01631 2.05757 A7 2.20065 0.00239 0.00000 -0.01356 -0.01382 2.18683 A8 2.00614 -0.00032 0.00000 0.00752 0.00763 2.01378 A9 2.00614 -0.00032 0.00000 0.00752 0.00763 2.01378 A10 0.93937 0.00183 0.00000 0.01249 0.01235 0.95172 A11 2.01403 0.00580 0.00000 0.02687 0.02548 2.03951 A12 2.18328 -0.00467 0.00000 -0.02751 -0.02882 2.15446 A13 2.25130 0.00494 0.00000 0.05140 0.05080 2.30210 A14 1.66947 -0.00095 0.00000 0.00829 0.00841 1.67788 A15 2.07388 -0.00231 0.00000 -0.01441 -0.01631 2.05757 A16 0.93937 0.00183 0.00000 0.01249 0.01235 0.95172 A17 1.66947 -0.00095 0.00000 0.00829 0.00841 1.67788 A18 2.25130 0.00494 0.00000 0.05140 0.05080 2.30210 A19 2.18328 -0.00467 0.00000 -0.02751 -0.02882 2.15446 A20 2.01403 0.00580 0.00000 0.02687 0.02548 2.03951 A21 2.07388 -0.00231 0.00000 -0.01441 -0.01631 2.05757 A22 2.20065 0.00239 0.00000 -0.01356 -0.01382 2.18683 A23 2.00614 -0.00032 0.00000 0.00752 0.00763 2.01378 A24 2.00614 -0.00032 0.00000 0.00752 0.00763 2.01378 A25 0.93937 0.00183 0.00000 0.01250 0.01235 0.95172 A26 1.66947 -0.00095 0.00000 0.00829 0.00841 1.67788 A27 2.25130 0.00494 0.00000 0.05140 0.05080 2.30210 A28 2.18328 -0.00467 0.00000 -0.02751 -0.02882 2.15446 A29 2.01403 0.00580 0.00000 0.02688 0.02548 2.03951 A30 2.07388 -0.00231 0.00000 -0.01441 -0.01631 2.05757 D1 1.01200 -0.00030 0.00000 -0.06510 -0.06569 0.94631 D2 -1.71322 -0.00508 0.00000 -0.07163 -0.07213 -1.78535 D3 3.12459 0.00277 0.00000 -0.01499 -0.01506 3.10953 D4 0.39937 -0.00202 0.00000 -0.02152 -0.02150 0.37787 D5 -0.18552 -0.00561 0.00000 -0.12070 -0.12030 -0.30582 D6 -2.91074 -0.01040 0.00000 -0.12724 -0.12674 -3.03748 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.87198 0.00627 0.00000 0.04989 0.05034 0.92231 D9 -1.47908 0.00649 0.00000 0.01426 0.01440 -1.46468 D10 1.47908 -0.00649 0.00000 -0.01426 -0.01440 1.46468 D11 -0.79053 -0.00022 0.00000 0.03563 0.03594 -0.75460 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -0.87198 -0.00627 0.00000 -0.04989 -0.05034 -0.92231 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.79053 0.00022 0.00000 -0.03563 -0.03594 0.75460 D16 -1.01200 0.00030 0.00000 0.06511 0.06569 -0.94631 D17 -3.12459 -0.00277 0.00000 0.01500 0.01506 -3.10953 D18 0.18552 0.00561 0.00000 0.12070 0.12030 0.30582 D19 1.71322 0.00508 0.00000 0.07164 0.07213 1.78535 D20 -0.39937 0.00202 0.00000 0.02153 0.02150 -0.37787 D21 2.91074 0.01040 0.00000 0.12723 0.12674 3.03748 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.87198 -0.00627 0.00000 -0.04989 -0.05034 -0.92231 D24 1.47908 -0.00649 0.00000 -0.01425 -0.01440 1.46468 D25 -1.47908 0.00649 0.00000 0.01425 0.01440 -1.46468 D26 0.79053 0.00022 0.00000 -0.03564 -0.03594 0.75460 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.87198 0.00627 0.00000 0.04989 0.05034 0.92231 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.79053 -0.00022 0.00000 0.03564 0.03594 -0.75460 D31 1.01200 -0.00030 0.00000 -0.06511 -0.06569 0.94631 D32 -1.71322 -0.00508 0.00000 -0.07164 -0.07213 -1.78535 D33 -0.18552 -0.00561 0.00000 -0.12070 -0.12030 -0.30582 D34 -2.91074 -0.01040 0.00000 -0.12723 -0.12674 -3.03748 D35 3.12459 0.00277 0.00000 -0.01500 -0.01506 3.10953 D36 0.39937 -0.00202 0.00000 -0.02153 -0.02150 0.37787 D37 -1.01200 0.00030 0.00000 0.06510 0.06569 -0.94631 D38 0.18552 0.00561 0.00000 0.12070 0.12030 0.30582 D39 -3.12459 -0.00277 0.00000 0.01499 0.01506 -3.10953 D40 1.71322 0.00508 0.00000 0.07163 0.07213 1.78535 D41 2.91074 0.01040 0.00000 0.12724 0.12674 3.03748 D42 -0.39937 0.00202 0.00000 0.02152 0.02150 -0.37787 Item Value Threshold Converged? Maximum Force 0.016799 0.000450 NO RMS Force 0.005722 0.000300 NO Maximum Displacement 0.100014 0.001800 NO RMS Displacement 0.038723 0.001200 NO Predicted change in Energy=-1.858931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631214 0.173903 -0.377695 2 6 0 -1.128467 -0.409955 0.781002 3 6 0 -0.228038 0.188129 1.657215 4 6 0 0.228038 -0.188129 -1.657215 5 6 0 1.128467 0.409955 -0.781002 6 6 0 1.631214 -0.173903 0.377695 7 1 0 -2.299365 -0.424783 -0.973801 8 1 0 -1.145423 -1.490596 0.800249 9 1 0 1.145423 1.490596 -0.800249 10 1 0 1.591673 -1.231105 0.574269 11 1 0 2.299365 0.424783 0.973801 12 1 0 -1.591673 1.231105 -0.574269 13 1 0 0.095488 -0.400504 2.499257 14 1 0 -0.037161 1.246865 1.680111 15 1 0 0.037161 -1.246865 -1.680111 16 1 0 -0.095488 0.400504 -2.499257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391483 0.000000 3 C 2.471833 1.391483 0.000000 4 C 2.285838 2.798967 3.366752 0.000000 5 C 2.798967 2.864587 2.798967 1.391483 0.000000 6 C 3.366752 2.798967 2.285838 2.471833 1.391483 7 H 1.077123 2.109634 3.404159 2.628845 3.533269 8 H 2.096211 1.080945 2.096211 3.101926 3.359021 9 H 3.101926 3.359021 3.101926 2.096211 1.080945 10 H 3.642428 2.848892 2.549185 2.815460 2.178163 11 H 4.164004 3.533269 2.628845 3.404159 2.109634 12 H 1.076048 2.178163 2.815460 2.549185 2.848892 13 H 3.404159 2.109634 1.077123 4.164004 3.533269 14 H 2.815460 2.178163 1.076048 3.642428 2.848892 15 H 2.549185 2.848892 3.642428 1.076048 2.178163 16 H 2.628845 3.533269 4.164004 1.077123 2.109634 6 7 8 9 10 6 C 0.000000 7 H 4.164004 0.000000 8 H 3.101926 2.369555 0.000000 9 H 2.096211 3.945296 4.086205 0.000000 10 H 1.076048 4.264604 2.758641 3.081573 0.000000 11 H 1.077123 5.065889 3.945296 2.369555 1.844565 12 H 3.642428 1.844565 3.081573 2.758641 4.185129 13 H 2.628845 4.218773 2.369555 3.945296 2.575664 14 H 2.549185 3.867198 3.081573 2.758641 3.164857 15 H 2.815460 2.575664 2.758641 3.081573 2.738428 16 H 3.404159 2.804494 3.945296 2.369555 3.867198 11 12 13 14 15 11 H 0.000000 12 H 4.264604 0.000000 13 H 2.804494 3.867198 0.000000 14 H 2.575664 2.738428 1.844565 0.000000 15 H 3.867198 3.164857 4.264604 4.185129 0.000000 16 H 4.218773 2.575664 5.065889 4.264604 1.844565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.142919 1.235917 2 6 0 0.622147 1.290116 0.000000 3 6 0 0.000000 1.142919 -1.235917 4 6 0 0.000000 -1.142919 1.235917 5 6 0 -0.622147 -1.290116 0.000000 6 6 0 0.000000 -1.142919 -1.235917 7 1 0 0.619700 1.257883 2.109386 8 1 0 1.693107 1.143528 0.000000 9 1 0 -1.693107 -1.143528 0.000000 10 1 0 1.067462 -1.168164 -1.369214 11 1 0 -0.619700 -1.257883 -2.109386 12 1 0 -1.067462 1.168164 1.369214 13 1 0 0.619700 1.257883 -2.109386 14 1 0 -1.067462 1.168164 -1.369214 15 1 0 1.067462 -1.168164 1.369214 16 1 0 -0.619700 -1.257883 2.109386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3749834 3.6523440 2.2921295 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8809962926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.597598391 A.U. after 10 cycles Convg = 0.3671D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022733008 -0.015851844 -0.000119153 2 6 0.005999728 0.013753194 -0.004233269 3 6 0.008296774 -0.015998202 -0.021054831 4 6 -0.008296774 0.015998202 0.021054831 5 6 -0.005999728 -0.013753194 0.004233269 6 6 -0.022733008 0.015851844 0.000119153 7 1 0.000099897 0.006593474 -0.001971588 8 1 -0.011582773 0.003055529 0.007965561 9 1 0.011582773 -0.003055529 -0.007965561 10 1 0.006534700 0.002725644 -0.007058623 11 1 -0.000099897 -0.006593474 0.001971588 12 1 -0.006534700 -0.002725644 0.007058623 13 1 0.001835176 0.006611067 0.000544944 14 1 -0.008902684 -0.002749651 0.003624530 15 1 0.008902684 0.002749651 -0.003624530 16 1 -0.001835176 -0.006611067 -0.000544944 ------------------------------------------------------------------- Cartesian Forces: Max 0.022733008 RMS 0.009748585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011949399 RMS 0.003940245 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00443 0.00896 0.01161 0.01457 0.01524 Eigenvalues --- 0.01622 0.02172 0.02185 0.02185 0.02243 Eigenvalues --- 0.02574 0.02702 0.03096 0.03476 0.06072 Eigenvalues --- 0.06792 0.09411 0.09620 0.09723 0.11518 Eigenvalues --- 0.12179 0.12321 0.13279 0.13680 0.14906 Eigenvalues --- 0.14917 0.17788 0.21520 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34598 0.34622 0.35588 0.37368 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D10 D24 D9 1 0.23446 0.23446 0.22172 0.22172 0.22172 D25 D11 D30 D15 D26 1 0.22172 0.22128 0.22128 0.22128 0.22128 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9975 Tangent TS vect // Eig F Eigenval 1 R1 0.03385 -0.00546 0.00000 0.01457 2 R2 -0.65779 0.65997 0.00000 0.00896 3 R3 0.00178 0.00000 -0.02238 0.01161 4 R4 0.00130 0.00000 0.00000 0.00443 5 R5 -0.03385 0.00546 0.00860 0.01524 6 R6 0.00000 0.00000 0.00000 0.01622 7 R7 0.65779 -0.65997 0.00000 0.02172 8 R8 -0.00178 0.00000 0.00000 0.02185 9 R9 -0.00130 0.00000 0.00000 0.02185 10 R10 -0.03385 0.00546 -0.00501 0.02243 11 R11 -0.00130 0.00000 0.00000 0.02574 12 R12 -0.00178 0.00000 0.00095 0.02702 13 R13 0.03385 -0.00546 0.00000 0.03096 14 R14 0.00000 0.00000 0.00000 0.03476 15 R15 0.00130 0.00000 0.00000 0.06072 16 R16 0.00178 0.00000 -0.02021 0.06792 17 A1 0.07602 -0.07955 0.00645 0.09411 18 A2 0.00604 -0.00460 0.00000 0.09620 19 A3 -0.00431 0.00913 0.00000 0.09723 20 A4 -0.01685 0.01007 0.00000 0.11518 21 A5 0.00126 0.00419 0.00000 0.12179 22 A6 -0.01600 0.01206 0.00000 0.12321 23 A7 0.00000 0.00000 -0.00334 0.13279 24 A8 0.01009 0.00009 0.00000 0.13680 25 A9 -0.01009 -0.00009 0.00000 0.14906 26 A10 -0.07602 0.07955 0.00000 0.14917 27 A11 -0.00604 0.00460 0.00000 0.17788 28 A12 0.00431 -0.00913 -0.00006 0.21520 29 A13 0.01685 -0.01007 -0.00313 0.34433 30 A14 -0.00126 -0.00419 0.00000 0.34436 31 A15 0.01600 -0.01206 0.00000 0.34436 32 A16 -0.07602 0.07955 0.00000 0.34436 33 A17 -0.00126 -0.00419 0.00000 0.34441 34 A18 0.01685 -0.01007 0.00000 0.34441 35 A19 0.00431 -0.00913 0.00000 0.34441 36 A20 -0.00604 0.00460 -0.00679 0.34519 37 A21 0.01600 -0.01206 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00604 0.34622 39 A23 -0.01009 -0.00009 -0.01456 0.35588 40 A24 0.01009 0.00009 0.00000 0.37368 41 A25 0.07602 -0.07955 0.00000 0.39078 42 A26 0.00126 0.00419 0.00000 0.39078 43 A27 -0.01685 0.01007 0.000001000.00000 44 A28 -0.00431 0.00913 0.000001000.00000 45 A29 0.00604 -0.00460 0.000001000.00000 46 A30 -0.01600 0.01206 0.000001000.00000 47 D1 0.06830 -0.06528 0.000001000.00000 48 D2 0.07038 -0.06527 0.000001000.00000 49 D3 0.05431 -0.06087 0.000001000.00000 50 D4 0.05639 -0.06085 0.000001000.00000 51 D5 -0.00855 0.01112 0.000001000.00000 52 D6 -0.00647 0.01114 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03739 -0.04062 0.000001000.00000 55 D9 0.08222 -0.07881 0.000001000.00000 56 D10 -0.08222 0.07881 0.000001000.00000 57 D11 -0.04483 0.03819 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03739 0.04062 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04483 -0.03819 0.000001000.00000 62 D16 0.06830 -0.06528 0.000001000.00000 63 D17 0.05431 -0.06087 0.000001000.00000 64 D18 -0.00855 0.01112 0.000001000.00000 65 D19 0.07038 -0.06527 0.000001000.00000 66 D20 0.05639 -0.06085 0.000001000.00000 67 D21 -0.00647 0.01114 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03739 -0.04062 0.000001000.00000 70 D24 0.08222 -0.07881 0.000001000.00000 71 D25 -0.08222 0.07881 0.000001000.00000 72 D26 -0.04483 0.03819 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03739 0.04062 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04483 -0.03819 0.000001000.00000 77 D31 -0.06830 0.06528 0.000001000.00000 78 D32 -0.07038 0.06527 0.000001000.00000 79 D33 0.00855 -0.01112 0.000001000.00000 80 D34 0.00647 -0.01114 0.000001000.00000 81 D35 -0.05431 0.06087 0.000001000.00000 82 D36 -0.05639 0.06085 0.000001000.00000 83 D37 -0.06830 0.06528 0.000001000.00000 84 D38 0.00855 -0.01112 0.000001000.00000 85 D39 -0.05431 0.06087 0.000001000.00000 86 D40 -0.07038 0.06527 0.000001000.00000 87 D41 0.00647 -0.01114 0.000001000.00000 88 D42 -0.05639 0.06085 0.000001000.00000 RFO step: Lambda0=1.456663530D-02 Lambda=-2.28070701D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.04057903 RMS(Int)= 0.00185531 Iteration 2 RMS(Cart)= 0.00213521 RMS(Int)= 0.00072302 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00072302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072302 ClnCor: largest displacement from symmetrization is 1.15D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62952 -0.00666 0.00000 -0.01259 -0.01237 2.61715 R2 6.36224 -0.01195 0.00000 -0.17410 -0.17429 6.18795 R3 2.03547 -0.00264 0.00000 -0.00438 -0.00438 2.03109 R4 2.03344 -0.00421 0.00000 -0.00508 -0.00508 2.02836 R5 2.62952 -0.00666 0.00000 -0.01259 -0.01237 2.61715 R6 2.04269 -0.00273 0.00000 -0.00406 -0.00406 2.03863 R7 6.36224 -0.01195 0.00000 -0.17407 -0.17429 6.18795 R8 2.03547 -0.00264 0.00000 -0.00438 -0.00438 2.03109 R9 2.03344 -0.00421 0.00000 -0.00508 -0.00508 2.02836 R10 2.62952 -0.00666 0.00000 -0.01259 -0.01237 2.61715 R11 2.03344 -0.00421 0.00000 -0.00508 -0.00508 2.02836 R12 2.03547 -0.00264 0.00000 -0.00438 -0.00438 2.03109 R13 2.62952 -0.00666 0.00000 -0.01259 -0.01237 2.61715 R14 2.04269 -0.00273 0.00000 -0.00406 -0.00406 2.03863 R15 2.03344 -0.00421 0.00000 -0.00508 -0.00508 2.02836 R16 2.03547 -0.00264 0.00000 -0.00438 -0.00438 2.03109 A1 0.95172 0.00181 0.00000 0.01781 0.01777 0.96948 A2 2.03951 0.00369 0.00000 0.02933 0.02730 2.06682 A3 2.15446 -0.00345 0.00000 -0.03325 -0.03459 2.11987 A4 2.30210 0.00394 0.00000 0.05729 0.05644 2.35854 A5 1.67788 -0.00094 0.00000 0.00297 0.00323 1.68111 A6 2.05757 -0.00179 0.00000 -0.02169 -0.02338 2.03419 A7 2.18683 -0.00073 0.00000 -0.02794 -0.02760 2.15923 A8 2.01378 0.00087 0.00000 0.01569 0.01556 2.02934 A9 2.01378 0.00087 0.00000 0.01569 0.01556 2.02934 A10 0.95172 0.00181 0.00000 0.01781 0.01777 0.96948 A11 2.03951 0.00369 0.00000 0.02933 0.02730 2.06682 A12 2.15446 -0.00345 0.00000 -0.03325 -0.03459 2.11987 A13 2.30210 0.00394 0.00000 0.05729 0.05644 2.35854 A14 1.67788 -0.00094 0.00000 0.00297 0.00323 1.68111 A15 2.05757 -0.00179 0.00000 -0.02169 -0.02338 2.03419 A16 0.95172 0.00181 0.00000 0.01781 0.01777 0.96948 A17 1.67788 -0.00094 0.00000 0.00297 0.00323 1.68111 A18 2.30210 0.00394 0.00000 0.05729 0.05644 2.35854 A19 2.15446 -0.00345 0.00000 -0.03325 -0.03459 2.11987 A20 2.03951 0.00369 0.00000 0.02933 0.02730 2.06682 A21 2.05757 -0.00179 0.00000 -0.02169 -0.02338 2.03419 A22 2.18683 -0.00073 0.00000 -0.02794 -0.02760 2.15923 A23 2.01378 0.00087 0.00000 0.01569 0.01556 2.02934 A24 2.01378 0.00087 0.00000 0.01569 0.01556 2.02934 A25 0.95172 0.00181 0.00000 0.01781 0.01777 0.96948 A26 1.67788 -0.00094 0.00000 0.00297 0.00323 1.68111 A27 2.30210 0.00394 0.00000 0.05729 0.05644 2.35854 A28 2.15446 -0.00345 0.00000 -0.03325 -0.03459 2.11987 A29 2.03951 0.00369 0.00000 0.02933 0.02730 2.06682 A30 2.05757 -0.00179 0.00000 -0.02169 -0.02338 2.03419 D1 0.94631 -0.00115 0.00000 -0.06322 -0.06375 0.88256 D2 -1.78535 -0.00424 0.00000 -0.07767 -0.07830 -1.86365 D3 3.10953 0.00203 0.00000 -0.00534 -0.00509 3.10445 D4 0.37787 -0.00105 0.00000 -0.01980 -0.01963 0.35824 D5 -0.30582 -0.00473 0.00000 -0.11656 -0.11603 -0.42185 D6 -3.03748 -0.00782 0.00000 -0.13102 -0.13058 3.11512 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.92231 0.00443 0.00000 0.05262 0.05314 0.97545 D9 -1.46468 0.00452 0.00000 0.02256 0.02311 -1.44157 D10 1.46468 -0.00452 0.00000 -0.02256 -0.02311 1.44157 D11 -0.75460 -0.00009 0.00000 0.03006 0.03003 -0.72457 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.92231 -0.00443 0.00000 -0.05262 -0.05314 -0.97545 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.75460 0.00009 0.00000 -0.03006 -0.03003 0.72457 D16 -0.94631 0.00115 0.00000 0.06322 0.06375 -0.88256 D17 -3.10953 -0.00203 0.00000 0.00535 0.00509 -3.10445 D18 0.30582 0.00473 0.00000 0.11656 0.11603 0.42185 D19 1.78535 0.00424 0.00000 0.07768 0.07830 1.86365 D20 -0.37787 0.00105 0.00000 0.01980 0.01963 -0.35824 D21 3.03748 0.00782 0.00000 0.13102 0.13058 -3.11512 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.92231 -0.00443 0.00000 -0.05262 -0.05314 -0.97545 D24 1.46468 -0.00452 0.00000 -0.02256 -0.02311 1.44157 D25 -1.46468 0.00452 0.00000 0.02256 0.02311 -1.44157 D26 0.75460 0.00009 0.00000 -0.03006 -0.03003 0.72457 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.92231 0.00443 0.00000 0.05262 0.05314 0.97545 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.75460 -0.00009 0.00000 0.03006 0.03003 -0.72457 D31 0.94631 -0.00115 0.00000 -0.06322 -0.06375 0.88256 D32 -1.78535 -0.00424 0.00000 -0.07768 -0.07830 -1.86365 D33 -0.30582 -0.00473 0.00000 -0.11656 -0.11603 -0.42185 D34 -3.03748 -0.00782 0.00000 -0.13102 -0.13058 3.11512 D35 3.10953 0.00203 0.00000 -0.00535 -0.00509 3.10445 D36 0.37787 -0.00105 0.00000 -0.01980 -0.01963 0.35824 D37 -0.94631 0.00115 0.00000 0.06322 0.06375 -0.88256 D38 0.30582 0.00473 0.00000 0.11656 0.11603 0.42185 D39 -3.10953 -0.00203 0.00000 0.00534 0.00509 -3.10445 D40 1.78535 0.00424 0.00000 0.07767 0.07830 1.86365 D41 3.03748 0.00782 0.00000 0.13102 0.13058 -3.11512 D42 -0.37787 0.00105 0.00000 0.01980 0.01963 -0.35824 Item Value Threshold Converged? Maximum Force 0.011949 0.000450 NO RMS Force 0.003940 0.000300 NO Maximum Displacement 0.094093 0.001800 NO RMS Displacement 0.040300 0.001200 NO Predicted change in Energy=-1.349164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581884 0.152552 -0.393694 2 6 0 -1.117713 -0.430307 0.773729 3 6 0 -0.195408 0.166608 1.616998 4 6 0 0.195408 -0.166608 -1.616998 5 6 0 1.117713 0.430307 -0.773729 6 6 0 1.581884 -0.152552 0.393694 7 1 0 -2.272188 -0.401990 -1.002932 8 1 0 -1.195215 -1.504586 0.834681 9 1 0 1.195215 1.504586 -0.834681 10 1 0 1.566921 -1.216744 0.532882 11 1 0 2.272188 0.401990 1.002932 12 1 0 -1.566921 1.216744 -0.532882 13 1 0 0.132229 -0.377613 2.483995 14 1 0 -0.066949 1.231951 1.642402 15 1 0 0.066949 -1.231951 -1.642402 16 1 0 -0.132229 0.377613 -2.483995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384939 0.000000 3 C 2.442415 1.384939 0.000000 4 C 2.181079 2.740328 3.274522 0.000000 5 C 2.740328 2.851739 2.740328 1.384939 0.000000 6 C 3.274522 2.740328 2.181079 2.442415 1.384939 7 H 1.074806 2.118995 3.391216 2.553726 3.498097 8 H 2.098696 1.078794 2.098696 3.120055 3.417664 9 H 3.120055 3.417664 3.120055 2.098696 1.078794 10 H 3.556471 2.807801 2.488930 2.757864 2.149837 11 H 4.106903 3.498097 2.553726 3.391216 2.118995 12 H 1.073360 2.149837 2.757864 2.488930 2.807801 13 H 3.391216 2.118995 1.074806 4.106903 3.498097 14 H 2.757864 2.149837 1.073360 3.556471 2.807801 15 H 2.488930 2.807801 3.556471 1.073360 2.149837 16 H 2.553726 3.498097 4.106903 1.074806 2.118995 6 7 8 9 10 6 C 0.000000 7 H 4.106903 0.000000 8 H 3.120055 2.398419 0.000000 9 H 2.098696 3.960584 4.189993 0.000000 10 H 1.073360 4.214417 2.793443 3.068229 0.000000 11 H 1.074806 5.032021 3.960584 2.398419 1.827197 12 H 3.556471 1.827197 3.068229 2.793443 4.108367 13 H 2.553726 4.235620 2.398419 3.960584 2.563069 14 H 2.488930 3.811907 3.068229 2.793443 3.145898 15 H 2.757864 2.563069 2.793443 3.068229 2.642348 16 H 3.391216 2.716755 3.960584 2.398419 3.811907 11 12 13 14 15 11 H 0.000000 12 H 4.214417 0.000000 13 H 2.716755 3.811907 0.000000 14 H 2.563069 2.642348 1.827197 0.000000 15 H 3.811907 3.145898 4.214417 4.108367 0.000000 16 H 4.235620 2.563069 5.032021 4.214417 1.827197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.090539 1.221207 2 6 0 0.624606 1.281784 0.000000 3 6 0 0.000000 1.090539 -1.221207 4 6 0 0.000000 -1.090539 1.221207 5 6 0 -0.624606 -1.281784 0.000000 6 6 0 0.000000 -1.090539 -1.221207 7 1 0 0.576028 1.230196 2.117810 8 1 0 1.701738 1.221923 0.000000 9 1 0 -1.701738 -1.221923 0.000000 10 1 0 1.066688 -1.156004 -1.321174 11 1 0 -0.576028 -1.230196 -2.117810 12 1 0 -1.066688 1.156004 1.321174 13 1 0 0.576028 1.230196 -2.117810 14 1 0 -1.066688 1.156004 -1.321174 15 1 0 1.066688 -1.156004 1.321174 16 1 0 -0.576028 -1.230196 2.117810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4708438 3.8245994 2.3782026 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7496037912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.610754794 A.U. after 10 cycles Convg = 0.3535D-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 0.014796668 -0.008289309 -0.002406627 2 6 0.001017751 0.002764160 -0.000721116 3 6 0.007563891 -0.008362637 -0.012895726 4 6 -0.007563891 0.008362637 0.012895726 5 6 -0.001017751 -0.002764160 0.000721116 6 6 -0.014796668 0.008289309 0.002406627 7 1 -0.000677083 0.003197026 -0.001078897 8 1 -0.007502590 0.002030639 0.005159228 9 1 0.007502590 -0.002030639 -0.005159228 10 1 0.004274057 0.000497834 -0.003547898 11 1 0.000677083 -0.003197026 0.001078897 12 1 -0.004274057 -0.000497834 0.003547898 13 1 0.000746791 0.003211461 0.000986029 14 1 -0.004832262 -0.000503493 0.002738381 15 1 0.004832262 0.000503493 -0.002738381 16 1 -0.000746791 -0.003211461 -0.000986029 ------------------------------------------------------------------- Cartesian Forces: Max 0.014796668 RMS 0.005660576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006429688 RMS 0.002179945 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00448 0.00870 0.01416 0.01444 0.01549 Eigenvalues --- 0.01623 0.02151 0.02161 0.02164 0.02225 Eigenvalues --- 0.02544 0.02712 0.03203 0.03485 0.05910 Eigenvalues --- 0.06647 0.09056 0.09069 0.09283 0.11328 Eigenvalues --- 0.12160 0.12530 0.13120 0.14008 0.14905 Eigenvalues --- 0.14917 0.17876 0.21383 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34529 0.34598 0.34621 0.35752 0.37350 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D26 1 0.23961 0.23961 0.22288 0.22288 0.22288 D15 D24 D10 D25 D9 1 0.22288 0.22226 0.22226 0.22226 0.22226 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9961 Tangent TS vect // Eig F Eigenval 1 R1 0.03204 -0.00603 0.00000 0.01444 2 R2 -0.65731 0.65646 0.00000 0.00870 3 R3 0.00178 0.00000 -0.01290 0.01416 4 R4 0.00130 0.00000 0.00000 0.00448 5 R5 -0.03204 0.00603 -0.01080 0.01549 6 R6 0.00000 0.00000 0.00000 0.01623 7 R7 0.65731 -0.65646 0.00000 0.02151 8 R8 -0.00178 0.00000 0.00000 0.02161 9 R9 -0.00130 0.00000 0.00000 0.02164 10 R10 -0.03204 0.00603 -0.00204 0.02225 11 R11 -0.00130 0.00000 0.00000 0.02544 12 R12 -0.00178 0.00000 0.00071 0.02712 13 R13 0.03204 -0.00603 0.00000 0.03203 14 R14 0.00000 0.00000 0.00000 0.03485 15 R15 0.00130 0.00000 0.00000 0.05910 16 R16 0.00178 0.00000 -0.01002 0.06647 17 A1 0.07525 -0.07853 0.00280 0.09056 18 A2 0.00387 -0.00752 0.00000 0.09069 19 A3 -0.00794 0.00650 0.00000 0.09283 20 A4 -0.01692 0.01413 0.00000 0.11328 21 A5 0.00395 0.00968 0.00000 0.12160 22 A6 -0.01638 0.01601 0.00000 0.12530 23 A7 0.00000 0.00000 -0.00182 0.13120 24 A8 0.01008 0.00012 0.00000 0.14008 25 A9 -0.01008 -0.00012 0.00000 0.14905 26 A10 -0.07525 0.07853 0.00000 0.14917 27 A11 -0.00387 0.00752 0.00000 0.17876 28 A12 0.00794 -0.00650 -0.00187 0.21383 29 A13 0.01692 -0.01413 -0.00062 0.34436 30 A14 -0.00395 -0.00968 0.00000 0.34436 31 A15 0.01638 -0.01601 0.00000 0.34436 32 A16 -0.07525 0.07853 0.00000 0.34436 33 A17 -0.00395 -0.00968 0.00000 0.34441 34 A18 0.01692 -0.01413 0.00000 0.34441 35 A19 0.00794 -0.00650 0.00000 0.34441 36 A20 -0.00387 0.00752 -0.00163 0.34529 37 A21 0.01638 -0.01601 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00229 0.34621 39 A23 -0.01008 -0.00012 -0.00265 0.35752 40 A24 0.01008 0.00012 0.00000 0.37350 41 A25 0.07525 -0.07853 0.00000 0.39078 42 A26 0.00395 0.00968 0.00000 0.39078 43 A27 -0.01692 0.01413 0.000001000.00000 44 A28 -0.00794 0.00650 0.000001000.00000 45 A29 0.00387 -0.00752 0.000001000.00000 46 A30 -0.01638 0.01601 0.000001000.00000 47 D1 0.06639 -0.06349 0.000001000.00000 48 D2 0.06846 -0.06346 0.000001000.00000 49 D3 0.05582 -0.05520 0.000001000.00000 50 D4 0.05789 -0.05518 0.000001000.00000 51 D5 -0.00818 -0.00746 0.000001000.00000 52 D6 -0.00610 -0.00744 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03785 -0.02686 0.000001000.00000 55 D9 0.08493 -0.09196 0.000001000.00000 56 D10 -0.08493 0.09196 0.000001000.00000 57 D11 -0.04707 0.06510 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03785 0.02686 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04707 -0.06510 0.000001000.00000 62 D16 0.06639 -0.06349 0.000001000.00000 63 D17 0.05582 -0.05520 0.000001000.00000 64 D18 -0.00818 -0.00746 0.000001000.00000 65 D19 0.06846 -0.06346 0.000001000.00000 66 D20 0.05789 -0.05518 0.000001000.00000 67 D21 -0.00610 -0.00744 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03785 -0.02686 0.000001000.00000 70 D24 0.08493 -0.09196 0.000001000.00000 71 D25 -0.08493 0.09196 0.000001000.00000 72 D26 -0.04707 0.06510 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03785 0.02686 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04707 -0.06510 0.000001000.00000 77 D31 -0.06639 0.06349 0.000001000.00000 78 D32 -0.06846 0.06346 0.000001000.00000 79 D33 0.00818 0.00746 0.000001000.00000 80 D34 0.00610 0.00744 0.000001000.00000 81 D35 -0.05582 0.05520 0.000001000.00000 82 D36 -0.05789 0.05518 0.000001000.00000 83 D37 -0.06639 0.06349 0.000001000.00000 84 D38 0.00818 0.00746 0.000001000.00000 85 D39 -0.05582 0.05520 0.000001000.00000 86 D40 -0.06846 0.06346 0.000001000.00000 87 D41 0.00610 0.00744 0.000001000.00000 88 D42 -0.05789 0.05518 0.000001000.00000 RFO step: Lambda0=1.444327682D-02 Lambda=-1.21262641D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.04443671 RMS(Int)= 0.00227840 Iteration 2 RMS(Cart)= 0.00297324 RMS(Int)= 0.00080036 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00080034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080034 ClnCor: largest displacement from symmetrization is 5.27D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61715 -0.00117 0.00000 0.00268 0.00304 2.62020 R2 6.18795 -0.00643 0.00000 -0.16855 -0.16873 6.01922 R3 2.03109 -0.00060 0.00000 0.00002 0.00002 2.03111 R4 2.02836 -0.00101 0.00000 0.00152 0.00152 2.02988 R5 2.61715 -0.00117 0.00000 0.00269 0.00304 2.62020 R6 2.03863 -0.00119 0.00000 -0.00268 -0.00268 2.03595 R7 6.18795 -0.00643 0.00000 -0.16953 -0.16873 6.01922 R8 2.03109 -0.00060 0.00000 0.00002 0.00002 2.03111 R9 2.02836 -0.00101 0.00000 0.00152 0.00152 2.02988 R10 2.61715 -0.00117 0.00000 0.00269 0.00304 2.62020 R11 2.02836 -0.00101 0.00000 0.00152 0.00152 2.02988 R12 2.03109 -0.00060 0.00000 0.00002 0.00002 2.03111 R13 2.61715 -0.00117 0.00000 0.00268 0.00304 2.62020 R14 2.03863 -0.00119 0.00000 -0.00268 -0.00268 2.03595 R15 2.02836 -0.00101 0.00000 0.00152 0.00152 2.02988 R16 2.03109 -0.00060 0.00000 0.00002 0.00002 2.03111 A1 0.96948 0.00139 0.00000 0.02837 0.02797 0.99745 A2 2.06682 0.00155 0.00000 0.01500 0.01246 2.07928 A3 2.11987 -0.00181 0.00000 -0.02745 -0.02882 2.09105 A4 2.35854 0.00277 0.00000 0.06576 0.06527 2.42381 A5 1.68111 -0.00084 0.00000 -0.00471 -0.00445 1.67666 A6 2.03419 -0.00115 0.00000 -0.02583 -0.02762 2.00657 A7 2.15923 -0.00208 0.00000 -0.03262 -0.03214 2.12710 A8 2.02934 0.00121 0.00000 0.01693 0.01677 2.04610 A9 2.02934 0.00121 0.00000 0.01693 0.01677 2.04610 A10 0.96948 0.00139 0.00000 0.02848 0.02797 0.99745 A11 2.06682 0.00155 0.00000 0.01501 0.01246 2.07928 A12 2.11987 -0.00181 0.00000 -0.02746 -0.02882 2.09105 A13 2.35854 0.00277 0.00000 0.06574 0.06527 2.42381 A14 1.68111 -0.00084 0.00000 -0.00473 -0.00445 1.67666 A15 2.03419 -0.00115 0.00000 -0.02586 -0.02762 2.00657 A16 0.96948 0.00139 0.00000 0.02848 0.02797 0.99745 A17 1.68111 -0.00084 0.00000 -0.00473 -0.00445 1.67666 A18 2.35854 0.00277 0.00000 0.06574 0.06527 2.42381 A19 2.11987 -0.00181 0.00000 -0.02746 -0.02882 2.09105 A20 2.06682 0.00155 0.00000 0.01501 0.01246 2.07928 A21 2.03419 -0.00115 0.00000 -0.02586 -0.02762 2.00657 A22 2.15923 -0.00208 0.00000 -0.03262 -0.03214 2.12710 A23 2.02934 0.00121 0.00000 0.01693 0.01677 2.04610 A24 2.02934 0.00121 0.00000 0.01693 0.01677 2.04610 A25 0.96948 0.00139 0.00000 0.02837 0.02797 0.99745 A26 1.68111 -0.00084 0.00000 -0.00471 -0.00445 1.67666 A27 2.35854 0.00277 0.00000 0.06576 0.06527 2.42381 A28 2.11987 -0.00181 0.00000 -0.02745 -0.02882 2.09105 A29 2.06682 0.00155 0.00000 0.01500 0.01246 2.07928 A30 2.03419 -0.00115 0.00000 -0.02583 -0.02762 2.00657 D1 0.88256 -0.00199 0.00000 -0.09094 -0.09122 0.79134 D2 -1.86365 -0.00327 0.00000 -0.09916 -0.09965 -1.96330 D3 3.10445 0.00092 0.00000 -0.01280 -0.01263 3.09182 D4 0.35824 -0.00036 0.00000 -0.02101 -0.02106 0.33718 D5 -0.42185 -0.00350 0.00000 -0.13144 -0.13069 -0.55255 D6 3.11512 -0.00477 0.00000 -0.13965 -0.13913 2.97600 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.97545 0.00211 0.00000 0.04034 0.04093 1.01638 D9 -1.44157 0.00209 0.00000 0.01216 0.01286 -1.42871 D10 1.44157 -0.00209 0.00000 -0.01216 -0.01286 1.42871 D11 -0.72457 0.00001 0.00000 0.02818 0.02807 -0.69650 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.97545 -0.00211 0.00000 -0.04034 -0.04093 -1.01638 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.72457 -0.00001 0.00000 -0.02818 -0.02807 0.69650 D16 -0.88256 0.00199 0.00000 0.09085 0.09122 -0.79134 D17 -3.10445 -0.00092 0.00000 0.01272 0.01263 -3.09182 D18 0.42185 0.00350 0.00000 0.13143 0.13069 0.55255 D19 1.86365 0.00327 0.00000 0.09906 0.09965 1.96330 D20 -0.35824 0.00036 0.00000 0.02093 0.02106 -0.33718 D21 -3.11512 0.00477 0.00000 0.13964 0.13913 -2.97600 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.97545 -0.00211 0.00000 -0.04038 -0.04093 -1.01638 D24 1.44157 -0.00209 0.00000 -0.01230 -0.01286 1.42871 D25 -1.44157 0.00209 0.00000 0.01230 0.01286 -1.42871 D26 0.72457 -0.00001 0.00000 -0.02808 -0.02807 0.69650 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.97545 0.00211 0.00000 0.04038 0.04093 1.01638 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.72457 0.00001 0.00000 0.02808 0.02807 -0.69650 D31 0.88256 -0.00199 0.00000 -0.09085 -0.09122 0.79134 D32 -1.86365 -0.00327 0.00000 -0.09906 -0.09965 -1.96330 D33 -0.42185 -0.00350 0.00000 -0.13143 -0.13069 -0.55255 D34 3.11512 -0.00477 0.00000 -0.13964 -0.13913 2.97600 D35 3.10445 0.00092 0.00000 -0.01272 -0.01263 3.09182 D36 0.35824 -0.00036 0.00000 -0.02093 -0.02106 0.33718 D37 -0.88256 0.00199 0.00000 0.09094 0.09122 -0.79134 D38 0.42185 0.00350 0.00000 0.13144 0.13069 0.55255 D39 -3.10445 -0.00092 0.00000 0.01280 0.01263 -3.09182 D40 1.86365 0.00327 0.00000 0.09916 0.09965 1.96330 D41 -3.11512 0.00477 0.00000 0.13965 0.13913 -2.97600 D42 -0.35824 0.00036 0.00000 0.02101 0.02106 -0.33718 Item Value Threshold Converged? Maximum Force 0.006430 0.000450 NO RMS Force 0.002180 0.000300 NO Maximum Displacement 0.151487 0.001800 NO RMS Displacement 0.044454 0.001200 NO Predicted change in Energy=-7.895229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532617 0.119532 -0.416202 2 6 0 -1.119559 -0.457084 0.775189 3 6 0 -0.156640 0.133482 1.579263 4 6 0 0.156640 -0.133482 -1.579263 5 6 0 1.119559 0.457084 -0.775189 6 6 0 1.532617 -0.119532 0.416202 7 1 0 -2.248226 -0.398938 -1.028020 8 1 0 -1.275378 -1.516928 0.890044 9 1 0 1.275378 1.516928 -0.890044 10 1 0 1.539605 -1.188873 0.517672 11 1 0 2.248226 0.398938 1.028020 12 1 0 -1.539605 1.188873 -0.517672 13 1 0 0.164176 -0.374481 2.470487 14 1 0 -0.071272 1.203759 1.611729 15 1 0 0.071272 -1.203759 -1.611729 16 1 0 -0.164176 0.374481 -2.470487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386548 0.000000 3 C 2.423920 1.386548 0.000000 4 C 2.066474 2.697563 3.185232 0.000000 5 C 2.697563 2.872807 2.697563 1.386548 0.000000 6 C 3.185232 2.697563 2.066474 2.423920 1.386548 7 H 1.074815 2.128105 3.384690 2.481474 3.484059 8 H 2.109609 1.077377 2.109609 3.172078 3.522137 9 H 3.172078 3.522137 3.172078 2.109609 1.077377 10 H 3.467361 2.770014 2.398508 2.724625 2.134737 11 H 4.056922 3.484059 2.481474 3.384690 2.128105 12 H 1.074167 2.134737 2.724625 2.398508 2.770014 13 H 3.384690 2.128105 1.074815 4.056922 3.484059 14 H 2.724625 2.134737 1.074167 3.467361 2.770014 15 H 2.398508 2.770014 3.467361 1.074167 2.134737 16 H 2.481474 3.484059 4.056922 1.074815 2.128105 6 7 8 9 10 6 C 0.000000 7 H 4.056922 0.000000 8 H 3.172078 2.423902 0.000000 9 H 2.109609 4.013149 4.345038 0.000000 10 H 1.074167 4.166632 2.858393 3.061509 0.000000 11 H 1.074815 5.008191 4.013149 2.423902 1.812110 12 H 3.467361 1.812110 3.061509 2.858393 4.025810 13 H 2.481474 4.249685 2.423902 4.013149 2.523593 14 H 2.398508 3.778365 3.061509 2.858393 3.084894 15 H 2.724625 2.523593 2.858393 3.061509 2.586614 16 H 3.384690 2.649935 4.013149 2.423902 3.778365 11 12 13 14 15 11 H 0.000000 12 H 4.166632 0.000000 13 H 2.649935 3.778365 0.000000 14 H 2.523593 2.586614 1.812110 0.000000 15 H 3.778365 3.084894 4.166632 4.025810 0.000000 16 H 4.249685 2.523593 5.008191 4.166632 1.812110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.033237 1.211960 2 6 0 0.620382 1.295523 0.000000 3 6 0 0.000000 1.033237 -1.211960 4 6 0 0.000000 -1.033237 1.211960 5 6 0 -0.620382 -1.295523 0.000000 6 6 0 0.000000 -1.033237 -1.211960 7 1 0 0.538971 1.210392 2.124843 8 1 0 1.695959 1.357778 0.000000 9 1 0 -1.695959 -1.357778 0.000000 10 1 0 1.068126 -1.112767 -1.293307 11 1 0 -0.538971 -1.210392 -2.124843 12 1 0 -1.068126 1.112767 1.293307 13 1 0 0.538971 1.210392 -2.124843 14 1 0 -1.068126 1.112767 -1.293307 15 1 0 1.068126 -1.112767 1.293307 16 1 0 -0.538971 -1.210392 2.124843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5521014 3.9811313 2.4435691 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9873981328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (AG) (BG) (BU) (BG) (AU) (BU) (BU) (AG) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.617982028 A.U. after 10 cycles Convg = 0.5005D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006263189 0.000622585 -0.001157568 2 6 0.000952596 -0.001953426 -0.000643208 3 6 0.003304484 0.000592589 -0.005448333 4 6 -0.003304484 -0.000592589 0.005448333 5 6 -0.000952596 0.001953426 0.000643208 6 6 -0.006263189 -0.000622585 0.001157568 7 1 -0.000681285 0.000936698 -0.000210515 8 1 -0.003139730 0.001174405 0.002156796 9 1 0.003139730 -0.001174405 -0.002156796 10 1 0.003157706 0.000439532 -0.002050625 11 1 0.000681285 -0.000936698 0.000210515 12 1 -0.003157706 -0.000439532 0.002050625 13 1 -0.000051566 0.000943082 0.000702713 14 1 -0.003036343 -0.000438301 0.002226628 15 1 0.003036343 0.000438301 -0.002226628 16 1 0.000051566 -0.000943082 -0.000702713 ------------------------------------------------------------------- Cartesian Forces: Max 0.006263189 RMS 0.002366842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003312744 RMS 0.001213827 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00454 0.00821 0.01148 0.01416 0.01626 Eigenvalues --- 0.01817 0.02083 0.02102 0.02168 0.02560 Eigenvalues --- 0.02606 0.03056 0.03336 0.03463 0.05938 Eigenvalues --- 0.06133 0.08449 0.08823 0.08890 0.11108 Eigenvalues --- 0.11976 0.12629 0.12996 0.14866 0.14887 Eigenvalues --- 0.14964 0.18074 0.21250 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34532 0.34598 0.34621 0.35936 0.37361 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D26 D15 D30 1 0.24730 0.24730 0.22497 0.22497 0.22497 D11 D24 D10 D25 D9 1 0.22497 0.22341 0.22341 0.22341 0.22341 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9861 Tangent TS vect // Eig F Eigenval 1 R1 0.03029 -0.00654 0.00000 0.01416 2 R2 -0.65795 0.64638 0.00000 0.00821 3 R3 0.00178 0.00000 -0.00729 0.01148 4 R4 0.00131 0.00000 0.00000 0.00454 5 R5 -0.03029 0.00654 0.00000 0.01626 6 R6 0.00000 0.00000 -0.00253 0.01817 7 R7 0.65795 -0.64638 0.00000 0.02083 8 R8 -0.00178 0.00000 0.00000 0.02102 9 R9 -0.00131 0.00000 0.00000 0.02168 10 R10 -0.03029 0.00654 0.00000 0.02560 11 R11 -0.00131 0.00000 0.00174 0.02606 12 R12 -0.00178 0.00000 -0.00072 0.03056 13 R13 0.03029 -0.00654 0.00000 0.03336 14 R14 0.00000 0.00000 0.00000 0.03463 15 R15 0.00131 0.00000 0.00000 0.05938 16 R16 0.00178 0.00000 0.00605 0.06133 17 A1 0.07436 -0.07651 0.00000 0.08449 18 A2 0.00071 -0.01339 0.00000 0.08823 19 A3 -0.01138 0.00261 -0.00127 0.08890 20 A4 -0.01507 0.01825 0.00000 0.11108 21 A5 0.00491 0.01510 0.00000 0.11976 22 A6 -0.01674 0.01903 0.00000 0.12629 23 A7 0.00000 0.00000 0.00262 0.12996 24 A8 0.01115 0.00017 0.00000 0.14866 25 A9 -0.01115 -0.00017 0.00000 0.14887 26 A10 -0.07436 0.07651 0.00000 0.14964 27 A11 -0.00071 0.01339 0.00000 0.18074 28 A12 0.01138 -0.00261 -0.00425 0.21250 29 A13 0.01507 -0.01825 0.00000 0.34436 30 A14 -0.00491 -0.01510 0.00000 0.34436 31 A15 0.01674 -0.01903 0.00000 0.34436 32 A16 -0.07436 0.07651 0.00049 0.34438 33 A17 -0.00491 -0.01510 0.00000 0.34441 34 A18 0.01507 -0.01825 0.00000 0.34441 35 A19 0.01138 -0.00261 0.00000 0.34441 36 A20 -0.00071 0.01339 -0.00101 0.34532 37 A21 0.01674 -0.01903 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00113 0.34621 39 A23 -0.01115 -0.00017 0.00095 0.35936 40 A24 0.01115 0.00017 0.00000 0.37361 41 A25 0.07436 -0.07651 0.00000 0.39078 42 A26 0.00491 0.01510 0.00000 0.39078 43 A27 -0.01507 0.01825 0.000001000.00000 44 A28 -0.01138 0.00261 0.000001000.00000 45 A29 0.00071 -0.01339 0.000001000.00000 46 A30 -0.01674 0.01903 0.000001000.00000 47 D1 0.06203 -0.05868 0.000001000.00000 48 D2 0.06437 -0.05864 0.000001000.00000 49 D3 0.05631 -0.04484 0.000001000.00000 50 D4 0.05865 -0.04480 0.000001000.00000 51 D5 -0.00870 -0.02136 0.000001000.00000 52 D6 -0.00637 -0.02132 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03775 -0.01374 0.000001000.00000 55 D9 0.08765 -0.11175 0.000001000.00000 56 D10 -0.08765 0.11175 0.000001000.00000 57 D11 -0.04990 0.09801 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03775 0.01374 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04990 -0.09801 0.000001000.00000 62 D16 0.06203 -0.05868 0.000001000.00000 63 D17 0.05631 -0.04484 0.000001000.00000 64 D18 -0.00870 -0.02136 0.000001000.00000 65 D19 0.06437 -0.05864 0.000001000.00000 66 D20 0.05865 -0.04480 0.000001000.00000 67 D21 -0.00637 -0.02132 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03775 -0.01374 0.000001000.00000 70 D24 0.08765 -0.11175 0.000001000.00000 71 D25 -0.08765 0.11175 0.000001000.00000 72 D26 -0.04990 0.09801 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03775 0.01374 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04990 -0.09801 0.000001000.00000 77 D31 -0.06203 0.05868 0.000001000.00000 78 D32 -0.06437 0.05864 0.000001000.00000 79 D33 0.00870 0.02136 0.000001000.00000 80 D34 0.00637 0.02132 0.000001000.00000 81 D35 -0.05631 0.04484 0.000001000.00000 82 D36 -0.05865 0.04480 0.000001000.00000 83 D37 -0.06203 0.05868 0.000001000.00000 84 D38 0.00870 0.02136 0.000001000.00000 85 D39 -0.05631 0.04484 0.000001000.00000 86 D40 -0.06437 0.05864 0.000001000.00000 87 D41 0.00637 0.02132 0.000001000.00000 88 D42 -0.05865 0.04480 0.000001000.00000 RFO step: Lambda0=1.416100308D-02 Lambda=-4.45036721D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06402555 RMS(Int)= 0.00279799 Iteration 2 RMS(Cart)= 0.00255389 RMS(Int)= 0.00127502 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00127502 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127502 ClnCor: largest displacement from symmetrization is 2.52D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62020 0.00017 0.00000 0.00215 0.00207 2.62227 R2 6.01922 -0.00133 0.00000 0.00618 0.00625 6.02546 R3 2.03111 0.00012 0.00000 0.00156 0.00156 2.03266 R4 2.02988 -0.00061 0.00000 0.00016 0.00016 2.03004 R5 2.62020 0.00017 0.00000 0.00215 0.00207 2.62227 R6 2.03595 -0.00047 0.00000 -0.00171 -0.00171 2.03424 R7 6.01922 -0.00133 0.00000 0.00619 0.00625 6.02546 R8 2.03111 0.00012 0.00000 0.00156 0.00156 2.03266 R9 2.02988 -0.00061 0.00000 0.00016 0.00016 2.03004 R10 2.62020 0.00017 0.00000 0.00215 0.00207 2.62227 R11 2.02988 -0.00061 0.00000 0.00016 0.00016 2.03004 R12 2.03111 0.00012 0.00000 0.00156 0.00156 2.03266 R13 2.62020 0.00017 0.00000 0.00215 0.00207 2.62227 R14 2.03595 -0.00047 0.00000 -0.00171 -0.00171 2.03424 R15 2.02988 -0.00061 0.00000 0.00016 0.00016 2.03004 R16 2.03111 0.00012 0.00000 0.00156 0.00156 2.03266 A1 0.99745 0.00102 0.00000 0.02162 0.02248 1.01993 A2 2.07928 0.00013 0.00000 0.00180 -0.00027 2.07901 A3 2.09105 -0.00073 0.00000 -0.04385 -0.04660 2.04445 A4 2.42381 0.00013 0.00000 0.03667 0.03595 2.45976 A5 1.67666 0.00090 0.00000 0.03230 0.03283 1.70949 A6 2.00657 -0.00062 0.00000 -0.02042 -0.02436 1.98221 A7 2.12710 -0.00331 0.00000 -0.03926 -0.03983 2.08727 A8 2.04610 0.00184 0.00000 0.02983 0.02943 2.07553 A9 2.04610 0.00184 0.00000 0.02983 0.02943 2.07553 A10 0.99745 0.00102 0.00000 0.02162 0.02248 1.01993 A11 2.07928 0.00013 0.00000 0.00180 -0.00027 2.07901 A12 2.09105 -0.00073 0.00000 -0.04385 -0.04660 2.04445 A13 2.42381 0.00013 0.00000 0.03667 0.03595 2.45976 A14 1.67666 0.00090 0.00000 0.03230 0.03283 1.70949 A15 2.00657 -0.00062 0.00000 -0.02042 -0.02436 1.98221 A16 0.99745 0.00102 0.00000 0.02162 0.02248 1.01993 A17 1.67666 0.00090 0.00000 0.03230 0.03283 1.70949 A18 2.42381 0.00013 0.00000 0.03667 0.03595 2.45976 A19 2.09105 -0.00073 0.00000 -0.04385 -0.04660 2.04445 A20 2.07928 0.00013 0.00000 0.00180 -0.00027 2.07901 A21 2.00657 -0.00062 0.00000 -0.02042 -0.02436 1.98221 A22 2.12710 -0.00331 0.00000 -0.03926 -0.03983 2.08727 A23 2.04610 0.00184 0.00000 0.02983 0.02943 2.07553 A24 2.04610 0.00184 0.00000 0.02983 0.02943 2.07553 A25 0.99745 0.00102 0.00000 0.02162 0.02248 1.01993 A26 1.67666 0.00090 0.00000 0.03230 0.03283 1.70949 A27 2.42381 0.00013 0.00000 0.03667 0.03595 2.45976 A28 2.09105 -0.00073 0.00000 -0.04385 -0.04660 2.04445 A29 2.07928 0.00013 0.00000 0.00180 -0.00027 2.07901 A30 2.00657 -0.00062 0.00000 -0.02042 -0.02436 1.98221 D1 0.79134 0.00116 0.00000 0.00534 0.00470 0.79605 D2 -1.96330 -0.00034 0.00000 -0.06111 -0.06175 -2.02505 D3 3.09182 0.00145 0.00000 0.05245 0.05164 -3.13973 D4 0.33718 -0.00006 0.00000 -0.01400 -0.01482 0.32236 D5 -0.55255 -0.00143 0.00000 -0.09068 -0.08926 -0.64181 D6 2.97600 -0.00294 0.00000 -0.15713 -0.15572 2.82028 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.01638 0.00180 0.00000 0.08192 0.08230 1.09868 D9 -1.42871 0.00123 0.00000 0.00798 0.00786 -1.42084 D10 1.42871 -0.00123 0.00000 -0.00798 -0.00786 1.42084 D11 -0.69650 0.00057 0.00000 0.07393 0.07443 -0.62207 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01638 -0.00180 0.00000 -0.08192 -0.08230 -1.09868 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.69650 -0.00057 0.00000 -0.07393 -0.07443 0.62207 D16 -0.79134 -0.00116 0.00000 -0.00534 -0.00470 -0.79605 D17 -3.09182 -0.00145 0.00000 -0.05245 -0.05164 3.13973 D18 0.55255 0.00143 0.00000 0.09068 0.08926 0.64181 D19 1.96330 0.00034 0.00000 0.06111 0.06175 2.02505 D20 -0.33718 0.00006 0.00000 0.01400 0.01482 -0.32236 D21 -2.97600 0.00294 0.00000 0.15713 0.15572 -2.82028 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.01638 -0.00180 0.00000 -0.08192 -0.08230 -1.09868 D24 1.42871 -0.00123 0.00000 -0.00798 -0.00786 1.42084 D25 -1.42871 0.00123 0.00000 0.00798 0.00786 -1.42084 D26 0.69650 -0.00057 0.00000 -0.07393 -0.07443 0.62207 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.01638 0.00180 0.00000 0.08192 0.08230 1.09868 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.69650 0.00057 0.00000 0.07393 0.07443 -0.62207 D31 0.79134 0.00116 0.00000 0.00534 0.00470 0.79605 D32 -1.96330 -0.00034 0.00000 -0.06111 -0.06175 -2.02505 D33 -0.55255 -0.00143 0.00000 -0.09068 -0.08926 -0.64181 D34 2.97600 -0.00294 0.00000 -0.15713 -0.15572 2.82028 D35 3.09182 0.00145 0.00000 0.05245 0.05164 -3.13973 D36 0.33718 -0.00006 0.00000 -0.01400 -0.01482 0.32236 D37 -0.79134 -0.00116 0.00000 -0.00534 -0.00470 -0.79605 D38 0.55255 0.00143 0.00000 0.09068 0.08926 0.64181 D39 -3.09182 -0.00145 0.00000 -0.05245 -0.05164 3.13973 D40 1.96330 0.00034 0.00000 0.06111 0.06175 2.02505 D41 -2.97600 0.00294 0.00000 0.15713 0.15572 -2.82028 D42 -0.33718 0.00006 0.00000 0.01400 0.01482 -0.32236 Item Value Threshold Converged? Maximum Force 0.003313 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.240791 0.001800 NO RMS Displacement 0.064381 0.001200 NO Predicted change in Energy=-2.666755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539188 0.124752 -0.396274 2 6 0 -1.140895 -0.474924 0.790026 3 6 0 -0.177636 0.138556 1.578272 4 6 0 0.177636 -0.138556 -1.578272 5 6 0 1.140895 0.474924 -0.790026 6 6 0 1.539188 -0.124752 0.396274 7 1 0 -2.287661 -0.356547 -1.000539 8 1 0 -1.346776 -1.520929 0.939304 9 1 0 1.346776 1.520929 -0.939304 10 1 0 1.603665 -1.197027 0.405765 11 1 0 2.287661 0.356547 1.000539 12 1 0 -1.603665 1.197027 -0.405765 13 1 0 0.124194 -0.332095 2.497176 14 1 0 -0.198694 1.211271 1.631749 15 1 0 0.198694 -1.211271 -1.631749 16 1 0 -0.124194 0.332095 -2.497176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387644 0.000000 3 C 2.398508 1.387644 0.000000 4 C 2.100937 2.731392 3.188539 0.000000 5 C 2.731392 2.933486 2.731392 1.387644 0.000000 6 C 3.188539 2.731392 2.100937 2.398508 1.387644 7 H 1.075639 2.129603 3.368619 2.541454 3.534212 8 H 2.128158 1.076474 2.128158 3.251612 3.628019 9 H 3.251612 3.628019 3.251612 2.128158 1.076474 10 H 3.502555 2.863860 2.516265 2.662766 2.107011 11 H 4.080390 3.534212 2.541454 3.368619 2.129603 12 H 1.074253 2.107011 2.662766 2.516265 2.863860 13 H 3.368619 2.129603 1.075639 4.080390 3.534212 14 H 2.662766 2.107011 1.074253 3.502555 2.863860 15 H 2.516265 2.863860 3.502555 1.074253 2.107011 16 H 2.541454 3.534212 4.080390 1.075639 2.129603 6 7 8 9 10 6 C 0.000000 7 H 4.080390 0.000000 8 H 3.251612 2.450315 0.000000 9 H 2.128158 4.091185 4.476303 0.000000 10 H 1.074253 4.222146 3.015738 3.043434 0.000000 11 H 1.075639 5.044441 4.091185 2.450315 1.798666 12 H 3.502555 1.798666 3.043434 3.015738 4.083753 13 H 2.541454 4.248723 2.450315 4.091185 2.703874 14 H 2.516265 3.708204 3.043434 3.015738 3.248296 15 H 2.662766 2.703874 3.015738 3.043434 2.474997 16 H 3.368619 2.719327 4.091185 2.450315 3.708204 11 12 13 14 15 11 H 0.000000 12 H 4.222146 0.000000 13 H 2.719327 3.708204 0.000000 14 H 2.703874 2.474997 1.798666 0.000000 15 H 3.708204 3.248296 4.222146 4.083753 0.000000 16 H 4.248723 2.703874 5.044441 4.222146 1.798666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.050469 1.199254 2 6 0 0.645112 1.317257 0.000000 3 6 0 0.000000 1.050469 -1.199254 4 6 0 0.000000 -1.050469 1.199254 5 6 0 -0.645112 -1.317257 0.000000 6 6 0 0.000000 -1.050469 -1.199254 7 1 0 0.506465 1.261815 2.124362 8 1 0 1.714750 1.438387 0.000000 9 1 0 -1.714750 -1.438387 0.000000 10 1 0 1.058078 -1.232204 -1.237498 11 1 0 -0.506465 -1.261815 -2.124362 12 1 0 -1.058078 1.232204 1.237498 13 1 0 0.506465 1.261815 -2.124362 14 1 0 -1.058078 1.232204 -1.237498 15 1 0 1.058078 -1.232204 1.237498 16 1 0 -0.506465 -1.261815 2.124362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6170297 3.8060543 2.4051434 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5604454345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (AG) (BU) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.615350542 A.U. after 10 cycles Convg = 0.4578D-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 -0.001895712 -0.004148675 0.000353224 2 6 0.003879917 -0.001821105 -0.002662673 3 6 -0.000976979 -0.004139361 0.001685586 4 6 0.000976979 0.004139361 -0.001685586 5 6 -0.003879917 0.001821105 0.002662673 6 6 0.001895712 0.004148675 -0.000353224 7 1 0.001632196 -0.000984082 -0.001655598 8 1 0.001567070 0.000311743 -0.001082755 9 1 -0.001567070 -0.000311743 0.001082755 10 1 -0.005435568 -0.000832748 0.005698929 11 1 -0.001632196 0.000984082 0.001655598 12 1 0.005435568 0.000832748 -0.005698929 13 1 0.002134097 -0.000978993 -0.000927733 14 1 0.007253463 0.000851178 -0.003062587 15 1 -0.007253463 -0.000851178 0.003062587 16 1 -0.002134097 0.000978993 0.000927733 ------------------------------------------------------------------- Cartesian Forces: Max 0.007253463 RMS 0.002952580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011240467 RMS 0.004371528 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 --- -0.00343 0.00449 0.00837 0.01401 0.01596 Eigenvalues --- 0.01852 0.01977 0.01992 0.02213 0.02497 Eigenvalues --- 0.02760 0.03512 0.03665 0.04976 0.05998 Eigenvalues --- 0.08198 0.08675 0.08676 0.08983 0.10875 Eigenvalues --- 0.11716 0.12395 0.13192 0.15109 0.15110 Eigenvalues --- 0.15169 0.17963 0.24710 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34536 0.34598 0.34624 0.36554 0.37301 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D34 D21 1 0.33031 0.33031 -0.23789 0.23789 -0.23789 D6 D40 D19 D32 D2 1 0.23789 -0.20283 -0.20283 0.20283 0.20283 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9597 Tangent TS vect // Eig F Eigenval 1 R1 0.02920 -0.00622 0.00000 0.01401 2 R2 -0.65555 0.61992 0.00000 0.00449 3 R3 0.00177 0.00000 0.00000 0.00837 4 R4 0.00130 0.00000 -0.00614 -0.00343 5 R5 -0.02920 0.00622 0.00000 0.01596 6 R6 0.00000 0.00000 0.00106 0.01852 7 R7 0.65555 -0.61992 0.00000 0.01977 8 R8 -0.00177 0.00000 0.00000 0.01992 9 R9 -0.00130 0.00000 0.00000 0.02213 10 R10 -0.02920 0.00622 0.00107 0.02497 11 R11 -0.00130 0.00000 0.00000 0.02760 12 R12 -0.00177 0.00000 0.00000 0.03512 13 R13 0.02920 -0.00622 0.00000 0.03665 14 R14 0.00000 0.00000 -0.00734 0.04976 15 R15 0.00130 0.00000 0.00000 0.05998 16 R16 0.00177 0.00000 0.00000 0.08198 17 A1 0.07533 -0.07456 0.00000 0.08675 18 A2 -0.00266 -0.02319 -0.01477 0.08676 19 A3 -0.01654 -0.00390 -0.00947 0.08983 20 A4 -0.01686 0.02219 0.00000 0.10875 21 A5 0.01054 0.01963 0.00000 0.11716 22 A6 -0.01715 0.01987 0.00000 0.12395 23 A7 0.00000 0.00000 -0.00858 0.13192 24 A8 0.00853 0.00019 0.00000 0.15109 25 A9 -0.00853 -0.00019 0.00000 0.15110 26 A10 -0.07533 0.07456 0.00000 0.15169 27 A11 0.00266 0.02319 0.00000 0.17963 28 A12 0.01654 0.00390 0.03127 0.24710 29 A13 0.01686 -0.02219 0.00000 0.34436 30 A14 -0.01054 -0.01963 0.00000 0.34436 31 A15 0.01715 -0.01987 0.00000 0.34436 32 A16 -0.07533 0.07456 -0.00024 0.34438 33 A17 -0.01054 -0.01963 0.00000 0.34441 34 A18 0.01686 -0.02219 0.00000 0.34441 35 A19 0.01654 0.00390 0.00000 0.34441 36 A20 0.00266 0.02319 0.00062 0.34536 37 A21 0.01715 -0.01987 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00126 0.34624 39 A23 -0.00853 -0.00019 0.01505 0.36554 40 A24 0.00853 0.00019 0.00000 0.37301 41 A25 0.07533 -0.07456 0.00000 0.39078 42 A26 0.01054 0.01963 0.00000 0.39078 43 A27 -0.01686 0.02219 0.000001000.00000 44 A28 -0.01654 -0.00390 0.000001000.00000 45 A29 -0.00266 -0.02319 0.000001000.00000 46 A30 -0.01715 0.01987 0.000001000.00000 47 D1 0.06387 -0.05831 0.000001000.00000 48 D2 0.06543 -0.05828 0.000001000.00000 49 D3 0.05805 -0.03791 0.000001000.00000 50 D4 0.05962 -0.03788 0.000001000.00000 51 D5 -0.00654 -0.04219 0.000001000.00000 52 D6 -0.00498 -0.04215 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03792 0.00506 0.000001000.00000 55 D9 0.08982 -0.13379 0.000001000.00000 56 D10 -0.08982 0.13379 0.000001000.00000 57 D11 -0.05190 0.13885 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03792 -0.00506 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05190 -0.13885 0.000001000.00000 62 D16 0.06387 -0.05831 0.000001000.00000 63 D17 0.05805 -0.03791 0.000001000.00000 64 D18 -0.00654 -0.04219 0.000001000.00000 65 D19 0.06543 -0.05828 0.000001000.00000 66 D20 0.05962 -0.03788 0.000001000.00000 67 D21 -0.00498 -0.04215 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03792 0.00506 0.000001000.00000 70 D24 0.08982 -0.13379 0.000001000.00000 71 D25 -0.08982 0.13379 0.000001000.00000 72 D26 -0.05190 0.13885 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03792 -0.00506 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05190 -0.13885 0.000001000.00000 77 D31 -0.06387 0.05831 0.000001000.00000 78 D32 -0.06543 0.05828 0.000001000.00000 79 D33 0.00654 0.04219 0.000001000.00000 80 D34 0.00498 0.04215 0.000001000.00000 81 D35 -0.05805 0.03791 0.000001000.00000 82 D36 -0.05962 0.03788 0.000001000.00000 83 D37 -0.06387 0.05831 0.000001000.00000 84 D38 0.00654 0.04219 0.000001000.00000 85 D39 -0.05805 0.03791 0.000001000.00000 86 D40 -0.06543 0.05828 0.000001000.00000 87 D41 0.00498 0.04215 0.000001000.00000 88 D42 -0.05962 0.03788 0.000001000.00000 RFO step: Lambda0=1.401055821D-02 Lambda=-1.28640210D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.06301336 RMS(Int)= 0.00215253 Iteration 2 RMS(Cart)= 0.00188626 RMS(Int)= 0.00083431 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00083430 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083430 ClnCor: largest displacement from symmetrization is 7.14D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62227 0.00574 0.00000 0.01643 0.01496 2.63723 R2 6.02546 -0.01124 0.00000 -0.19654 -0.19520 5.83026 R3 2.03266 0.00023 0.00000 0.00217 0.00217 2.03483 R4 2.03004 0.00056 0.00000 0.00281 0.00281 2.03285 R5 2.62227 0.00574 0.00000 0.01643 0.01496 2.63723 R6 2.03424 -0.00075 0.00000 -0.00196 -0.00196 2.03228 R7 6.02546 -0.01124 0.00000 -0.19654 -0.19520 5.83026 R8 2.03266 0.00023 0.00000 0.00217 0.00217 2.03483 R9 2.03004 0.00056 0.00000 0.00281 0.00281 2.03285 R10 2.62227 0.00574 0.00000 0.01643 0.01496 2.63723 R11 2.03004 0.00056 0.00000 0.00281 0.00281 2.03285 R12 2.03266 0.00023 0.00000 0.00217 0.00217 2.03483 R13 2.62227 0.00574 0.00000 0.01643 0.01496 2.63723 R14 2.03424 -0.00075 0.00000 -0.00196 -0.00196 2.03228 R15 2.03004 0.00056 0.00000 0.00281 0.00281 2.03285 R16 2.03266 0.00023 0.00000 0.00217 0.00217 2.03483 A1 1.01993 -0.00779 0.00000 -0.01463 -0.01522 1.00471 A2 2.07901 0.00372 0.00000 -0.00831 -0.00664 2.07237 A3 2.04445 0.00245 0.00000 -0.00014 -0.00045 2.04400 A4 2.45976 0.00253 0.00000 0.04641 0.04628 2.50605 A5 1.70949 -0.00177 0.00000 -0.00579 -0.00612 1.70337 A6 1.98221 -0.00085 0.00000 -0.01289 -0.01406 1.96815 A7 2.08727 0.00904 0.00000 0.00162 -0.00094 2.08633 A8 2.07553 -0.00487 0.00000 0.00137 0.00248 2.07802 A9 2.07553 -0.00487 0.00000 0.00137 0.00248 2.07802 A10 1.01993 -0.00779 0.00000 -0.01462 -0.01522 1.00471 A11 2.07901 0.00372 0.00000 -0.00831 -0.00664 2.07237 A12 2.04445 0.00245 0.00000 -0.00014 -0.00045 2.04400 A13 2.45976 0.00253 0.00000 0.04641 0.04628 2.50605 A14 1.70949 -0.00177 0.00000 -0.00579 -0.00612 1.70337 A15 1.98221 -0.00085 0.00000 -0.01289 -0.01406 1.96815 A16 1.01993 -0.00779 0.00000 -0.01462 -0.01522 1.00471 A17 1.70949 -0.00177 0.00000 -0.00579 -0.00612 1.70337 A18 2.45976 0.00253 0.00000 0.04641 0.04628 2.50605 A19 2.04445 0.00245 0.00000 -0.00014 -0.00045 2.04400 A20 2.07901 0.00372 0.00000 -0.00831 -0.00664 2.07237 A21 1.98221 -0.00085 0.00000 -0.01289 -0.01406 1.96815 A22 2.08727 0.00904 0.00000 0.00162 -0.00094 2.08633 A23 2.07553 -0.00487 0.00000 0.00137 0.00248 2.07802 A24 2.07553 -0.00487 0.00000 0.00137 0.00248 2.07802 A25 1.01993 -0.00779 0.00000 -0.01463 -0.01522 1.00471 A26 1.70949 -0.00177 0.00000 -0.00579 -0.00612 1.70337 A27 2.45976 0.00253 0.00000 0.04641 0.04628 2.50605 A28 2.04445 0.00245 0.00000 -0.00014 -0.00045 2.04400 A29 2.07901 0.00372 0.00000 -0.00831 -0.00664 2.07237 A30 1.98221 -0.00085 0.00000 -0.01289 -0.01406 1.96815 D1 0.79605 -0.00610 0.00000 -0.07095 -0.07165 0.72440 D2 -2.02505 -0.00274 0.00000 -0.08628 -0.08642 -2.11147 D3 -3.13973 -0.00565 0.00000 -0.01584 -0.01672 3.12674 D4 0.32236 -0.00229 0.00000 -0.03118 -0.03149 0.29087 D5 -0.64181 0.00258 0.00000 -0.05465 -0.05462 -0.69643 D6 2.82028 0.00594 0.00000 -0.06999 -0.06939 2.75088 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09868 -0.00522 0.00000 -0.00571 -0.00589 1.09279 D9 -1.42084 -0.00396 0.00000 -0.05073 -0.05161 -1.47245 D10 1.42084 0.00396 0.00000 0.05073 0.05161 1.47245 D11 -0.62207 -0.00126 0.00000 0.04501 0.04571 -0.57635 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.09868 0.00522 0.00000 0.00571 0.00589 -1.09279 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.62207 0.00126 0.00000 -0.04501 -0.04571 0.57635 D16 -0.79605 0.00610 0.00000 0.07095 0.07165 -0.72440 D17 3.13973 0.00565 0.00000 0.01584 0.01672 -3.12674 D18 0.64181 -0.00258 0.00000 0.05465 0.05462 0.69643 D19 2.02505 0.00274 0.00000 0.08628 0.08642 2.11147 D20 -0.32236 0.00229 0.00000 0.03118 0.03149 -0.29087 D21 -2.82028 -0.00594 0.00000 0.06999 0.06939 -2.75088 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.09868 0.00522 0.00000 0.00571 0.00589 -1.09279 D24 1.42084 0.00396 0.00000 0.05073 0.05161 1.47245 D25 -1.42084 -0.00396 0.00000 -0.05073 -0.05161 -1.47245 D26 0.62207 0.00126 0.00000 -0.04501 -0.04571 0.57635 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.09868 -0.00522 0.00000 -0.00571 -0.00589 1.09279 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.62207 -0.00126 0.00000 0.04501 0.04571 -0.57635 D31 0.79605 -0.00610 0.00000 -0.07095 -0.07165 0.72440 D32 -2.02505 -0.00274 0.00000 -0.08628 -0.08642 -2.11147 D33 -0.64181 0.00258 0.00000 -0.05465 -0.05462 -0.69643 D34 2.82028 0.00594 0.00000 -0.06999 -0.06939 2.75088 D35 -3.13973 -0.00565 0.00000 -0.01584 -0.01672 3.12674 D36 0.32236 -0.00229 0.00000 -0.03118 -0.03149 0.29087 D37 -0.79605 0.00610 0.00000 0.07095 0.07165 -0.72440 D38 0.64181 -0.00258 0.00000 0.05465 0.05462 0.69643 D39 3.13973 0.00565 0.00000 0.01584 0.01672 -3.12674 D40 2.02505 0.00274 0.00000 0.08628 0.08642 2.11147 D41 -2.82028 -0.00594 0.00000 0.06999 0.06939 -2.75088 D42 -0.32236 0.00229 0.00000 0.03118 0.03149 -0.29087 Item Value Threshold Converged? Maximum Force 0.011240 0.000450 NO RMS Force 0.004372 0.000300 NO Maximum Displacement 0.163843 0.001800 NO RMS Displacement 0.063450 0.001200 NO Predicted change in Energy=-6.591608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472186 0.098335 -0.450201 2 6 0 -1.097032 -0.486975 0.759865 3 6 0 -0.103241 0.112214 1.535067 4 6 0 0.103241 -0.112214 -1.535067 5 6 0 1.097032 0.486975 -0.759865 6 6 0 1.472186 -0.098335 0.450201 7 1 0 -2.230495 -0.382315 -1.044682 8 1 0 -1.356949 -1.513745 0.946269 9 1 0 1.356949 1.513745 -0.946269 10 1 0 1.541956 -1.171527 0.474879 11 1 0 2.230495 0.382315 1.044682 12 1 0 -1.541956 1.171527 -0.474879 13 1 0 0.185944 -0.357817 2.459680 14 1 0 -0.111992 1.186024 1.598880 15 1 0 0.111992 -1.186024 -1.598880 16 1 0 -0.185944 0.357817 -2.459680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395560 0.000000 3 C 2.411533 1.395560 0.000000 4 C 1.924379 2.616832 3.085243 0.000000 5 C 2.616832 2.841140 2.616832 1.395560 0.000000 6 C 3.085243 2.616832 1.924379 2.411533 1.395560 7 H 1.076785 2.133561 3.380070 2.399949 3.450974 8 H 2.135934 1.075435 2.135934 3.202104 3.596637 9 H 3.202104 3.596637 3.202104 2.135934 1.075435 10 H 3.399025 2.741183 2.340654 2.689224 2.114989 11 H 4.003144 3.450974 2.399949 3.380070 2.133561 12 H 1.075740 2.114989 2.689224 2.340654 2.741183 13 H 3.380070 2.133561 1.076785 4.003144 3.450974 14 H 2.689224 2.114989 1.075740 3.399025 2.741183 15 H 2.340654 2.741183 3.399025 1.075740 2.114989 16 H 2.399949 3.450974 4.003144 1.076785 2.133561 6 7 8 9 10 6 C 0.000000 7 H 4.003144 0.000000 8 H 3.202104 2.450939 0.000000 9 H 2.135934 4.058878 4.484712 0.000000 10 H 1.075740 4.142862 2.956852 3.043776 0.000000 11 H 1.076785 4.985031 4.058878 2.450939 1.792536 12 H 3.399025 1.792536 3.043776 2.956852 3.987788 13 H 2.399949 4.256798 2.450939 4.058878 2.537781 14 H 2.340654 3.733117 3.043776 2.956852 3.091434 15 H 2.689224 2.537781 2.956852 3.043776 2.519024 16 H 3.380070 2.594264 4.058878 2.450939 3.733117 11 12 13 14 15 11 H 0.000000 12 H 4.142862 0.000000 13 H 2.594264 3.733117 0.000000 14 H 2.537781 2.519024 1.792536 0.000000 15 H 3.733117 3.091434 4.142862 3.987788 0.000000 16 H 4.256798 2.537781 4.985031 4.142862 1.792536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.962189 1.205767 2 6 0 0.630071 1.273196 0.000000 3 6 0 0.000000 0.962189 -1.205767 4 6 0 0.000000 -0.962189 1.205767 5 6 0 -0.630071 -1.273196 0.000000 6 6 0 0.000000 -0.962189 -1.205767 7 1 0 0.503875 1.195266 2.128399 8 1 0 1.685683 1.478727 0.000000 9 1 0 -1.685683 -1.478727 0.000000 10 1 0 1.062321 -1.122816 -1.259512 11 1 0 -0.503875 -1.195266 -2.128399 12 1 0 -1.062321 1.122816 1.259512 13 1 0 0.503875 1.195266 -2.128399 14 1 0 -1.062321 1.122816 -1.259512 15 1 0 1.062321 -1.122816 1.259512 16 1 0 -0.503875 -1.195266 2.128399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6140812 4.2319151 2.5424359 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8404239583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.616849642 A.U. after 11 cycles Convg = 0.1445D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006237104 0.002376815 0.006202889 2 6 -0.006457319 -0.000441897 0.004455745 3 6 -0.008030414 0.002358634 0.003602199 4 6 0.008030414 -0.002358634 -0.003602199 5 6 0.006457319 0.000441897 -0.004455745 6 6 0.006237104 -0.002376815 -0.006202889 7 1 0.000409804 -0.001118658 0.000109817 8 1 0.003461099 -0.001090273 -0.002378985 9 1 -0.003461099 0.001090273 0.002378985 10 1 -0.001129447 0.000097273 0.002391406 11 1 -0.000409804 0.001118658 -0.000109817 12 1 0.001129447 -0.000097273 -0.002391406 13 1 0.000050358 -0.001122302 -0.000411457 14 1 0.002637292 -0.000081987 -0.000204703 15 1 -0.002637292 0.000081987 0.000204703 16 1 -0.000050358 0.001122302 0.000411457 ------------------------------------------------------------------- Cartesian Forces: Max 0.008030414 RMS 0.003313465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008734158 RMS 0.002275189 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00461 0.00622 0.00755 0.01309 0.01585 Eigenvalues --- 0.01768 0.01781 0.01966 0.02070 0.02297 Eigenvalues --- 0.02693 0.03356 0.03515 0.06026 0.06188 Eigenvalues --- 0.08254 0.08819 0.08842 0.09294 0.10993 Eigenvalues --- 0.11861 0.12502 0.13489 0.15179 0.15193 Eigenvalues --- 0.15835 0.18151 0.28455 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34441 Eigenvalues --- 0.34537 0.34598 0.34626 0.37244 0.38381 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D26 D15 D11 1 0.26361 0.26361 0.22845 0.22845 0.22845 D30 D9 D25 D10 D24 1 0.22845 0.22701 0.22701 0.22701 0.22701 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9395 Tangent TS vect // Eig F Eigenval 1 R1 0.02899 -0.00566 0.00000 0.01309 2 R2 -0.65871 0.60436 0.00473 0.00622 3 R3 0.00178 0.00000 0.00000 0.00755 4 R4 0.00131 0.00000 0.00000 0.00461 5 R5 -0.02899 0.00566 0.00000 0.01585 6 R6 0.00000 0.00000 0.00000 0.01768 7 R7 0.65871 -0.60436 0.00000 0.01781 8 R8 -0.00178 0.00000 -0.00291 0.01966 9 R9 -0.00131 0.00000 0.00000 0.02070 10 R10 -0.02899 0.00566 0.00018 0.02297 11 R11 -0.00131 0.00000 0.00000 0.02693 12 R12 -0.00178 0.00000 0.00000 0.03356 13 R13 0.02899 -0.00566 0.00000 0.03515 14 R14 0.00000 0.00000 0.00910 0.06026 15 R15 0.00131 0.00000 0.00000 0.06188 16 R16 0.00178 0.00000 0.00000 0.08254 17 A1 0.07138 -0.06895 0.00000 0.08819 18 A2 -0.00470 -0.02986 -0.00650 0.08842 19 A3 -0.01608 -0.00652 0.00429 0.09294 20 A4 -0.01176 0.02419 0.00000 0.10993 21 A5 0.00887 0.01973 0.00000 0.11861 22 A6 -0.01709 0.01846 0.00000 0.12502 23 A7 0.00000 0.00000 0.00160 0.13489 24 A8 0.00930 0.00028 0.00000 0.15179 25 A9 -0.00930 -0.00028 0.00000 0.15193 26 A10 -0.07138 0.06895 0.00000 0.15835 27 A11 0.00470 0.02986 0.00000 0.18151 28 A12 0.01608 0.00652 -0.01015 0.28455 29 A13 0.01176 -0.02419 0.00000 0.34436 30 A14 -0.00887 -0.01973 0.00000 0.34436 31 A15 0.01709 -0.01846 0.00000 0.34436 32 A16 -0.07138 0.06895 0.00051 0.34440 33 A17 -0.00887 -0.01973 0.00000 0.34441 34 A18 0.01176 -0.02419 0.00000 0.34441 35 A19 0.01608 0.00652 0.00000 0.34441 36 A20 0.00470 0.02986 0.00099 0.34537 37 A21 0.01709 -0.01846 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00002 0.34626 39 A23 -0.00930 -0.00028 0.00000 0.37244 40 A24 0.00930 0.00028 -0.01321 0.38381 41 A25 0.07138 -0.06895 0.00000 0.39078 42 A26 0.00887 0.01973 0.00000 0.39078 43 A27 -0.01176 0.02419 0.000001000.00000 44 A28 -0.01608 -0.00652 0.000001000.00000 45 A29 -0.00470 -0.02986 0.000001000.00000 46 A30 -0.01709 0.01846 0.000001000.00000 47 D1 0.05984 -0.05295 0.000001000.00000 48 D2 0.06147 -0.05290 0.000001000.00000 49 D3 0.05579 -0.02201 0.000001000.00000 50 D4 0.05742 -0.02197 0.000001000.00000 51 D5 -0.00739 -0.04165 0.000001000.00000 52 D6 -0.00576 -0.04160 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03778 0.00823 0.000001000.00000 55 D9 0.09043 -0.15432 0.000001000.00000 56 D10 -0.09043 0.15432 0.000001000.00000 57 D11 -0.05265 0.16255 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03778 -0.00823 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05265 -0.16255 0.000001000.00000 62 D16 0.05984 -0.05295 0.000001000.00000 63 D17 0.05579 -0.02201 0.000001000.00000 64 D18 -0.00739 -0.04165 0.000001000.00000 65 D19 0.06147 -0.05290 0.000001000.00000 66 D20 0.05742 -0.02197 0.000001000.00000 67 D21 -0.00576 -0.04160 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03778 0.00823 0.000001000.00000 70 D24 0.09043 -0.15432 0.000001000.00000 71 D25 -0.09043 0.15432 0.000001000.00000 72 D26 -0.05265 0.16255 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03778 -0.00823 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05265 -0.16255 0.000001000.00000 77 D31 -0.05984 0.05295 0.000001000.00000 78 D32 -0.06147 0.05290 0.000001000.00000 79 D33 0.00739 0.04165 0.000001000.00000 80 D34 0.00576 0.04160 0.000001000.00000 81 D35 -0.05579 0.02201 0.000001000.00000 82 D36 -0.05742 0.02197 0.000001000.00000 83 D37 -0.05984 0.05295 0.000001000.00000 84 D38 0.00739 0.04165 0.000001000.00000 85 D39 -0.05579 0.02201 0.000001000.00000 86 D40 -0.06147 0.05290 0.000001000.00000 87 D41 0.00576 0.04160 0.000001000.00000 88 D42 -0.05742 0.02197 0.000001000.00000 RFO step: Lambda0=1.309290092D-02 Lambda=-5.05942656D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02849088 RMS(Int)= 0.00163606 Iteration 2 RMS(Cart)= 0.00114763 RMS(Int)= 0.00086457 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00086457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086457 ClnCor: largest displacement from symmetrization is 2.57D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 -0.00387 0.00000 -0.00963 -0.01015 2.62707 R2 5.83026 0.00873 0.00000 0.12590 0.12637 5.95663 R3 2.03483 0.00015 0.00000 -0.00184 -0.00184 2.03299 R4 2.03285 -0.00012 0.00000 -0.00256 -0.00256 2.03029 R5 2.63723 -0.00387 0.00000 -0.00963 -0.01015 2.62707 R6 2.03228 -0.00021 0.00000 0.00098 0.00098 2.03326 R7 5.83026 0.00873 0.00000 0.12590 0.12637 5.95663 R8 2.03483 0.00015 0.00000 -0.00184 -0.00184 2.03299 R9 2.03285 -0.00012 0.00000 -0.00256 -0.00256 2.03029 R10 2.63723 -0.00387 0.00000 -0.00963 -0.01015 2.62707 R11 2.03285 -0.00012 0.00000 -0.00256 -0.00256 2.03029 R12 2.03483 0.00015 0.00000 -0.00184 -0.00184 2.03299 R13 2.63723 -0.00387 0.00000 -0.00963 -0.01015 2.62707 R14 2.03228 -0.00021 0.00000 0.00098 0.00098 2.03326 R15 2.03285 -0.00012 0.00000 -0.00256 -0.00256 2.03029 R16 2.03483 0.00015 0.00000 -0.00184 -0.00184 2.03299 A1 1.00471 0.00470 0.00000 0.00096 0.00152 1.00623 A2 2.07237 -0.00389 0.00000 0.00895 0.00895 2.08131 A3 2.04400 0.00199 0.00000 0.02952 0.02863 2.07264 A4 2.50605 -0.00194 0.00000 -0.04876 -0.04930 2.45674 A5 1.70337 -0.00030 0.00000 -0.01161 -0.01257 1.69080 A6 1.96815 0.00116 0.00000 0.02107 0.01802 1.98617 A7 2.08633 -0.00104 0.00000 0.02054 0.01941 2.10574 A8 2.07802 0.00037 0.00000 -0.01610 -0.01595 2.06207 A9 2.07802 0.00037 0.00000 -0.01610 -0.01595 2.06207 A10 1.00471 0.00470 0.00000 0.00096 0.00152 1.00623 A11 2.07237 -0.00389 0.00000 0.00895 0.00895 2.08131 A12 2.04400 0.00199 0.00000 0.02952 0.02863 2.07264 A13 2.50605 -0.00194 0.00000 -0.04876 -0.04930 2.45674 A14 1.70337 -0.00030 0.00000 -0.01161 -0.01257 1.69080 A15 1.96815 0.00116 0.00000 0.02107 0.01802 1.98617 A16 1.00471 0.00470 0.00000 0.00096 0.00152 1.00623 A17 1.70337 -0.00030 0.00000 -0.01161 -0.01257 1.69080 A18 2.50605 -0.00194 0.00000 -0.04876 -0.04930 2.45674 A19 2.04400 0.00199 0.00000 0.02952 0.02863 2.07264 A20 2.07237 -0.00389 0.00000 0.00895 0.00895 2.08131 A21 1.96815 0.00116 0.00000 0.02107 0.01802 1.98617 A22 2.08633 -0.00104 0.00000 0.02054 0.01941 2.10574 A23 2.07802 0.00037 0.00000 -0.01610 -0.01595 2.06207 A24 2.07802 0.00037 0.00000 -0.01610 -0.01595 2.06207 A25 1.00471 0.00470 0.00000 0.00096 0.00152 1.00623 A26 1.70337 -0.00030 0.00000 -0.01161 -0.01257 1.69080 A27 2.50605 -0.00194 0.00000 -0.04876 -0.04930 2.45674 A28 2.04400 0.00199 0.00000 0.02952 0.02863 2.07264 A29 2.07237 -0.00389 0.00000 0.00895 0.00895 2.08131 A30 1.96815 0.00116 0.00000 0.02107 0.01802 1.98617 D1 0.72440 0.00079 0.00000 0.04159 0.04134 0.76573 D2 -2.11147 0.00181 0.00000 0.08692 0.08686 -2.02462 D3 3.12674 0.00035 0.00000 -0.01941 -0.02030 3.10644 D4 0.29087 0.00138 0.00000 0.02592 0.02522 0.31609 D5 -0.69643 -0.00027 0.00000 0.07774 0.07833 -0.61810 D6 2.75088 0.00075 0.00000 0.12307 0.12385 2.87473 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09279 -0.00173 0.00000 -0.04271 -0.04231 1.05048 D9 -1.47245 0.00026 0.00000 0.04161 0.04100 -1.43145 D10 1.47245 -0.00026 0.00000 -0.04161 -0.04100 1.43145 D11 -0.57635 -0.00199 0.00000 -0.08431 -0.08331 -0.65967 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.09279 0.00173 0.00000 0.04271 0.04231 -1.05048 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.57635 0.00199 0.00000 0.08431 0.08331 0.65967 D16 -0.72440 -0.00079 0.00000 -0.04159 -0.04134 -0.76573 D17 -3.12674 -0.00035 0.00000 0.01941 0.02030 -3.10644 D18 0.69643 0.00027 0.00000 -0.07774 -0.07833 0.61810 D19 2.11147 -0.00181 0.00000 -0.08692 -0.08686 2.02462 D20 -0.29087 -0.00138 0.00000 -0.02592 -0.02522 -0.31609 D21 -2.75088 -0.00075 0.00000 -0.12307 -0.12385 -2.87473 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.09279 0.00173 0.00000 0.04271 0.04231 -1.05048 D24 1.47245 -0.00026 0.00000 -0.04161 -0.04100 1.43145 D25 -1.47245 0.00026 0.00000 0.04161 0.04100 -1.43145 D26 0.57635 0.00199 0.00000 0.08431 0.08331 0.65967 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.09279 -0.00173 0.00000 -0.04271 -0.04231 1.05048 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.57635 -0.00199 0.00000 -0.08431 -0.08331 -0.65967 D31 0.72440 0.00079 0.00000 0.04159 0.04134 0.76573 D32 -2.11147 0.00181 0.00000 0.08692 0.08686 -2.02462 D33 -0.69643 -0.00027 0.00000 0.07774 0.07833 -0.61810 D34 2.75088 0.00075 0.00000 0.12307 0.12385 2.87473 D35 3.12674 0.00035 0.00000 -0.01941 -0.02030 3.10644 D36 0.29087 0.00138 0.00000 0.02592 0.02522 0.31609 D37 -0.72440 -0.00079 0.00000 -0.04159 -0.04134 -0.76573 D38 0.69643 0.00027 0.00000 -0.07774 -0.07833 0.61810 D39 -3.12674 -0.00035 0.00000 0.01941 0.02030 -3.10644 D40 2.11147 -0.00181 0.00000 -0.08692 -0.08686 2.02462 D41 -2.75088 -0.00075 0.00000 -0.12307 -0.12385 -2.87473 D42 -0.29087 -0.00138 0.00000 -0.02592 -0.02522 -0.31609 Item Value Threshold Converged? Maximum Force 0.008734 0.000450 NO RMS Force 0.002275 0.000300 NO Maximum Displacement 0.078708 0.001800 NO RMS Displacement 0.028332 0.001200 NO Predicted change in Energy=-3.085944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513836 0.111265 -0.424118 2 6 0 -1.118030 -0.471749 0.774237 3 6 0 -0.142511 0.125168 1.564602 4 6 0 0.142511 -0.125168 -1.564602 5 6 0 1.118030 0.471749 -0.774237 6 6 0 1.513836 -0.111265 0.424118 7 1 0 -2.247049 -0.386578 -1.033974 8 1 0 -1.318911 -1.518676 0.920074 9 1 0 1.318911 1.518676 -0.920074 10 1 0 1.550464 -1.182993 0.490167 11 1 0 2.247049 0.386578 1.033974 12 1 0 -1.550464 1.182993 -0.490167 13 1 0 0.170078 -0.362072 2.471387 14 1 0 -0.100802 1.197690 1.612158 15 1 0 0.100802 -1.197690 -1.612158 16 1 0 -0.170078 0.362072 -2.471387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390188 0.000000 3 C 2.415726 1.390188 0.000000 4 C 2.024867 2.679412 3.152114 0.000000 5 C 2.679412 2.878876 2.679412 1.390188 0.000000 6 C 3.152114 2.679412 2.024867 2.415726 1.390188 7 H 1.075813 2.133440 3.382834 2.461686 3.482520 8 H 2.121687 1.075954 2.121687 3.201754 3.573676 9 H 3.201754 3.573676 3.201754 2.121687 1.075954 10 H 3.449776 2.776225 2.394130 2.706178 2.126943 11 H 4.043030 3.482520 2.461686 3.382834 2.133440 12 H 1.074386 2.126943 2.706178 2.394130 2.776225 13 H 3.382834 2.133440 1.075813 4.043030 3.482520 14 H 2.706178 2.126943 1.074386 3.449776 2.776225 15 H 2.394130 2.776225 3.449776 1.074386 2.126943 16 H 2.461686 3.482520 4.043030 1.075813 2.133440 6 7 8 9 10 6 C 0.000000 7 H 4.043030 0.000000 8 H 3.201754 2.441596 0.000000 9 H 2.121687 4.044630 4.423771 0.000000 10 H 1.074386 4.168740 2.920756 3.056372 0.000000 11 H 1.075813 5.007105 4.044630 2.441596 1.801252 12 H 3.449776 1.801252 3.056372 2.920756 4.021778 13 H 2.461686 4.258011 2.441596 4.044630 2.550413 14 H 2.394130 3.757431 3.056372 2.920756 3.106959 15 H 2.706178 2.550413 2.920756 3.056372 2.553724 16 H 3.382834 2.634472 4.044630 2.441596 3.757431 11 12 13 14 15 11 H 0.000000 12 H 4.168740 0.000000 13 H 2.634472 3.757431 0.000000 14 H 2.550413 2.553724 1.801252 0.000000 15 H 3.757431 3.106959 4.168740 4.021778 0.000000 16 H 4.258011 2.550413 5.007105 4.168740 1.801252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.012434 1.207863 2 6 0 0.627324 1.295548 0.000000 3 6 0 0.000000 1.012434 -1.207863 4 6 0 0.000000 -1.012434 1.207863 5 6 0 -0.627324 -1.295548 0.000000 6 6 0 0.000000 -1.012434 -1.207863 7 1 0 0.519238 1.210579 2.129006 8 1 0 1.696084 1.419766 0.000000 9 1 0 -1.696084 -1.419766 0.000000 10 1 0 1.065665 -1.130334 -1.276862 11 1 0 -0.519238 -1.210579 -2.129006 12 1 0 -1.065665 1.130334 1.276862 13 1 0 0.519238 1.210579 -2.129006 14 1 0 -1.065665 1.130334 -1.276862 15 1 0 1.065665 -1.130334 1.276862 16 1 0 -0.519238 -1.210579 2.129006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5804327 4.0264903 2.4661423 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5669249629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (BU) (AG) (AU) (AG) (BU) (AU) (BU) (AG) (BG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619301077 A.U. after 10 cycles Convg = 0.4144D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001247570 0.000508581 0.001021876 2 6 -0.000179152 -0.000047548 0.000123867 3 6 -0.000514894 0.000490712 -0.001534080 4 6 0.000514894 -0.000490712 0.001534080 5 6 0.000179152 0.000047548 -0.000123867 6 6 -0.001247570 -0.000508581 -0.001021876 7 1 0.000089531 -0.000370164 0.000192034 8 1 -0.000029506 0.000037599 0.000020083 9 1 0.000029506 -0.000037599 -0.000020083 10 1 0.000126738 0.000085190 0.000048458 11 1 -0.000089531 0.000370164 -0.000192034 12 1 -0.000126738 -0.000085190 -0.000048458 13 1 -0.000145236 -0.000372544 -0.000148430 14 1 0.000000791 -0.000083897 0.000136487 15 1 -0.000000791 0.000083897 -0.000136487 16 1 0.000145236 0.000372544 0.000148430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534080 RMS 0.000507698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000905542 RMS 0.000281804 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00456 0.00802 0.01034 0.01387 0.01609 Eigenvalues --- 0.01989 0.02005 0.02074 0.02157 0.02551 Eigenvalues --- 0.02624 0.03388 0.03499 0.05995 0.06005 Eigenvalues --- 0.08260 0.08376 0.08709 0.09223 0.10991 Eigenvalues --- 0.11869 0.12539 0.13533 0.14995 0.15010 Eigenvalues --- 0.15341 0.18093 0.28398 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34441 Eigenvalues --- 0.34537 0.34598 0.34624 0.37315 0.39021 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D26 D15 D30 1 0.25289 0.25289 0.22632 0.22632 0.22632 D11 D25 D9 D24 D10 1 0.22632 0.22469 0.22469 0.22469 0.22469 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9724 Tangent TS vect // Eig F Eigenval 1 R1 0.02958 -0.00641 0.00000 0.01387 2 R2 -0.65780 0.63323 0.00000 0.00802 3 R3 0.00178 0.00000 -0.00002 0.01034 4 R4 0.00131 0.00000 0.00000 0.00456 5 R5 -0.02958 0.00641 0.00000 0.01609 6 R6 0.00000 0.00000 0.00000 0.01989 7 R7 0.65780 -0.63323 0.00000 0.02005 8 R8 -0.00178 0.00000 -0.00044 0.02074 9 R9 -0.00131 0.00000 0.00000 0.02157 10 R10 -0.02958 0.00641 -0.00012 0.02551 11 R11 -0.00131 0.00000 0.00000 0.02624 12 R12 -0.00178 0.00000 0.00000 0.03388 13 R13 0.02958 -0.00641 0.00000 0.03499 14 R14 0.00000 0.00000 -0.00063 0.05995 15 R15 0.00131 0.00000 0.00000 0.06005 16 R16 0.00178 0.00000 0.00000 0.08260 17 A1 0.07363 -0.07433 -0.00124 0.08376 18 A2 -0.00140 -0.01903 0.00000 0.08709 19 A3 -0.01386 -0.00094 -0.00041 0.09223 20 A4 -0.01451 0.02089 0.00000 0.10991 21 A5 0.00676 0.01794 0.00000 0.11869 22 A6 -0.01687 0.01980 0.00000 0.12539 23 A7 0.00000 0.00000 0.00013 0.13533 24 A8 0.01030 0.00021 0.00000 0.14995 25 A9 -0.01030 -0.00021 0.00000 0.15010 26 A10 -0.07363 0.07433 0.00000 0.15341 27 A11 0.00140 0.01903 0.00000 0.18093 28 A12 0.01386 0.00094 -0.00037 0.28398 29 A13 0.01451 -0.02089 0.00000 0.34436 30 A14 -0.00676 -0.01794 0.00000 0.34436 31 A15 0.01687 -0.01980 0.00000 0.34436 32 A16 -0.07363 0.07433 0.00003 0.34441 33 A17 -0.00676 -0.01794 0.00000 0.34441 34 A18 0.01451 -0.02089 0.00000 0.34441 35 A19 0.01386 0.00094 0.00000 0.34441 36 A20 0.00140 0.01903 0.00002 0.34537 37 A21 0.01687 -0.01980 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00007 0.34624 39 A23 -0.01030 -0.00021 0.00000 0.37315 40 A24 0.01030 0.00021 -0.00212 0.39021 41 A25 0.07363 -0.07433 0.00000 0.39078 42 A26 0.00676 0.01794 0.00000 0.39078 43 A27 -0.01451 0.02089 0.000001000.00000 44 A28 -0.01386 -0.00094 0.000001000.00000 45 A29 -0.00140 -0.01903 0.000001000.00000 46 A30 -0.01687 0.01980 0.000001000.00000 47 D1 0.06134 -0.05695 0.000001000.00000 48 D2 0.06336 -0.05691 0.000001000.00000 49 D3 0.05669 -0.03787 0.000001000.00000 50 D4 0.05871 -0.03783 0.000001000.00000 51 D5 -0.00820 -0.03171 0.000001000.00000 52 D6 -0.00618 -0.03167 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03766 -0.00366 0.000001000.00000 55 D9 0.08897 -0.12645 0.000001000.00000 56 D10 -0.08897 0.12645 0.000001000.00000 57 D11 -0.05131 0.12278 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03766 0.00366 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05131 -0.12278 0.000001000.00000 62 D16 0.06134 -0.05695 0.000001000.00000 63 D17 0.05669 -0.03787 0.000001000.00000 64 D18 -0.00820 -0.03171 0.000001000.00000 65 D19 0.06336 -0.05691 0.000001000.00000 66 D20 0.05871 -0.03783 0.000001000.00000 67 D21 -0.00618 -0.03167 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03766 -0.00366 0.000001000.00000 70 D24 0.08897 -0.12645 0.000001000.00000 71 D25 -0.08897 0.12645 0.000001000.00000 72 D26 -0.05131 0.12278 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03766 0.00366 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05131 -0.12278 0.000001000.00000 77 D31 -0.06134 0.05695 0.000001000.00000 78 D32 -0.06336 0.05691 0.000001000.00000 79 D33 0.00820 0.03171 0.000001000.00000 80 D34 0.00618 0.03167 0.000001000.00000 81 D35 -0.05669 0.03787 0.000001000.00000 82 D36 -0.05871 0.03783 0.000001000.00000 83 D37 -0.06134 0.05695 0.000001000.00000 84 D38 0.00820 0.03171 0.000001000.00000 85 D39 -0.05669 0.03787 0.000001000.00000 86 D40 -0.06336 0.05691 0.000001000.00000 87 D41 0.00618 0.03167 0.000001000.00000 88 D42 -0.05871 0.03783 0.000001000.00000 RFO step: Lambda0=1.387481166D-02 Lambda=-4.91393698D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249739 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 3.43D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62707 -0.00091 0.00000 -0.00297 -0.00296 2.62411 R2 5.95663 -0.00056 0.00000 -0.01369 -0.01370 5.94293 R3 2.03299 0.00000 0.00000 0.00008 0.00008 2.03307 R4 2.03029 -0.00008 0.00000 -0.00019 -0.00019 2.03010 R5 2.62707 -0.00091 0.00000 -0.00297 -0.00296 2.62411 R6 2.03326 -0.00003 0.00000 -0.00011 -0.00011 2.03315 R7 5.95663 -0.00056 0.00000 -0.01370 -0.01370 5.94293 R8 2.03299 0.00000 0.00000 0.00008 0.00008 2.03307 R9 2.03029 -0.00008 0.00000 -0.00019 -0.00019 2.03010 R10 2.62707 -0.00091 0.00000 -0.00297 -0.00296 2.62411 R11 2.03029 -0.00008 0.00000 -0.00019 -0.00019 2.03010 R12 2.03299 0.00000 0.00000 0.00008 0.00008 2.03307 R13 2.62707 -0.00091 0.00000 -0.00297 -0.00296 2.62411 R14 2.03326 -0.00003 0.00000 -0.00011 -0.00011 2.03315 R15 2.03029 -0.00008 0.00000 -0.00019 -0.00019 2.03010 R16 2.03299 0.00000 0.00000 0.00008 0.00008 2.03307 A1 1.00623 0.00049 0.00000 0.00234 0.00234 1.00858 A2 2.08131 -0.00047 0.00000 -0.00427 -0.00427 2.07704 A3 2.07264 0.00020 0.00000 0.00163 0.00163 2.07427 A4 2.45674 -0.00029 0.00000 -0.00049 -0.00049 2.45625 A5 1.69080 0.00005 0.00000 0.00144 0.00144 1.69223 A6 1.98617 0.00016 0.00000 0.00059 0.00059 1.98676 A7 2.10574 -0.00030 0.00000 -0.00431 -0.00431 2.10143 A8 2.06207 0.00014 0.00000 0.00142 0.00141 2.06348 A9 2.06207 0.00014 0.00000 0.00142 0.00141 2.06348 A10 1.00623 0.00049 0.00000 0.00234 0.00234 1.00858 A11 2.08131 -0.00047 0.00000 -0.00427 -0.00427 2.07704 A12 2.07264 0.00020 0.00000 0.00163 0.00163 2.07427 A13 2.45674 -0.00029 0.00000 -0.00049 -0.00049 2.45625 A14 1.69080 0.00005 0.00000 0.00144 0.00144 1.69223 A15 1.98617 0.00016 0.00000 0.00059 0.00059 1.98676 A16 1.00623 0.00049 0.00000 0.00234 0.00234 1.00858 A17 1.69080 0.00005 0.00000 0.00144 0.00144 1.69223 A18 2.45674 -0.00029 0.00000 -0.00049 -0.00049 2.45625 A19 2.07264 0.00020 0.00000 0.00163 0.00163 2.07427 A20 2.08131 -0.00047 0.00000 -0.00427 -0.00427 2.07704 A21 1.98617 0.00016 0.00000 0.00059 0.00059 1.98676 A22 2.10574 -0.00030 0.00000 -0.00431 -0.00431 2.10143 A23 2.06207 0.00014 0.00000 0.00142 0.00141 2.06348 A24 2.06207 0.00014 0.00000 0.00142 0.00141 2.06348 A25 1.00623 0.00049 0.00000 0.00234 0.00234 1.00858 A26 1.69080 0.00005 0.00000 0.00144 0.00144 1.69223 A27 2.45674 -0.00029 0.00000 -0.00049 -0.00049 2.45625 A28 2.07264 0.00020 0.00000 0.00163 0.00163 2.07427 A29 2.08131 -0.00047 0.00000 -0.00427 -0.00427 2.07704 A30 1.98617 0.00016 0.00000 0.00059 0.00059 1.98676 D1 0.76573 0.00011 0.00000 -0.00227 -0.00226 0.76347 D2 -2.02462 0.00011 0.00000 0.00211 0.00212 -2.02250 D3 3.10644 0.00000 0.00000 -0.00102 -0.00102 3.10542 D4 0.31609 0.00001 0.00000 0.00336 0.00336 0.31945 D5 -0.61810 -0.00014 0.00000 -0.00459 -0.00459 -0.62270 D6 2.87473 -0.00014 0.00000 -0.00021 -0.00022 2.87452 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05048 -0.00010 0.00000 -0.00049 -0.00049 1.04998 D9 -1.43145 -0.00009 0.00000 -0.00412 -0.00412 -1.43557 D10 1.43145 0.00009 0.00000 0.00412 0.00412 1.43557 D11 -0.65967 -0.00001 0.00000 0.00363 0.00363 -0.65604 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05048 0.00010 0.00000 0.00049 0.00049 -1.04998 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65967 0.00001 0.00000 -0.00363 -0.00363 0.65604 D16 -0.76573 -0.00011 0.00000 0.00227 0.00226 -0.76347 D17 -3.10644 0.00000 0.00000 0.00102 0.00102 -3.10542 D18 0.61810 0.00014 0.00000 0.00459 0.00459 0.62270 D19 2.02462 -0.00011 0.00000 -0.00211 -0.00212 2.02250 D20 -0.31609 -0.00001 0.00000 -0.00336 -0.00336 -0.31945 D21 -2.87473 0.00014 0.00000 0.00021 0.00022 -2.87452 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05048 0.00010 0.00000 0.00049 0.00049 -1.04998 D24 1.43145 0.00009 0.00000 0.00412 0.00412 1.43557 D25 -1.43145 -0.00009 0.00000 -0.00412 -0.00412 -1.43557 D26 0.65967 0.00001 0.00000 -0.00363 -0.00363 0.65604 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05048 -0.00010 0.00000 -0.00049 -0.00049 1.04998 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65967 -0.00001 0.00000 0.00363 0.00363 -0.65604 D31 0.76573 0.00011 0.00000 -0.00227 -0.00226 0.76347 D32 -2.02462 0.00011 0.00000 0.00211 0.00212 -2.02250 D33 -0.61810 -0.00014 0.00000 -0.00459 -0.00459 -0.62270 D34 2.87473 -0.00014 0.00000 -0.00021 -0.00022 2.87452 D35 3.10644 0.00000 0.00000 -0.00102 -0.00102 3.10542 D36 0.31609 0.00001 0.00000 0.00336 0.00336 0.31945 D37 -0.76573 -0.00011 0.00000 0.00227 0.00226 -0.76347 D38 0.61810 0.00014 0.00000 0.00459 0.00459 0.62270 D39 -3.10644 0.00000 0.00000 0.00102 0.00102 -3.10542 D40 2.02462 -0.00011 0.00000 -0.00211 -0.00212 2.02250 D41 -2.87473 0.00014 0.00000 0.00021 0.00022 -2.87452 D42 -0.31609 -0.00001 0.00000 -0.00336 -0.00336 -0.31945 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.007132 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-2.460380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510328 0.111613 -0.423081 2 6 0 -1.118231 -0.472013 0.774378 3 6 0 -0.142235 0.125483 1.560951 4 6 0 0.142235 -0.125483 -1.560951 5 6 0 1.118231 0.472013 -0.774378 6 6 0 1.510328 -0.111613 0.423081 7 1 0 -2.244074 -0.387723 -1.031150 8 1 0 -1.318373 -1.519093 0.919706 9 1 0 1.318373 1.519093 -0.919706 10 1 0 1.548014 -1.183178 0.489523 11 1 0 2.244074 0.387723 1.031150 12 1 0 -1.548014 1.183178 -0.489523 13 1 0 0.168505 -0.363263 2.467613 14 1 0 -0.100535 1.197853 1.609637 15 1 0 0.100535 -1.197853 -1.609637 16 1 0 -0.168505 0.363263 -2.467613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388620 0.000000 3 C 2.410032 1.388620 0.000000 4 C 2.020378 2.676307 3.144866 0.000000 5 C 2.676307 2.879511 2.676307 1.388620 0.000000 6 C 3.144866 2.676307 2.020378 2.410032 1.388620 7 H 1.075857 2.129450 3.376403 2.458440 3.479967 8 H 2.121114 1.075897 2.121114 3.198310 3.573718 9 H 3.198310 3.573718 3.198310 2.121114 1.075897 10 H 3.444239 2.774123 2.391128 2.701736 2.126456 11 H 4.035661 3.479967 2.458440 3.376403 2.129450 12 H 1.074285 2.126456 2.701736 2.391128 2.774123 13 H 3.376403 2.129450 1.075857 4.035661 3.479967 14 H 2.701736 2.126456 1.074285 3.444239 2.774123 15 H 2.391128 2.774123 3.444239 1.074285 2.126456 16 H 2.458440 3.479967 4.035661 1.075857 2.129450 6 7 8 9 10 6 C 0.000000 7 H 4.035661 0.000000 8 H 3.198310 2.437778 0.000000 9 H 2.121114 4.042201 4.423397 0.000000 10 H 1.074285 4.162346 2.917888 3.056294 0.000000 11 H 1.075857 4.999787 4.042201 2.437778 1.801552 12 H 3.444239 1.801552 3.056294 2.917888 4.017906 13 H 2.458440 4.249997 2.437778 4.042201 2.547184 14 H 2.391128 3.752675 3.056294 2.917888 3.105106 15 H 2.701736 2.547184 2.917888 3.056294 2.549879 16 H 3.376403 2.633513 4.042201 2.437778 3.752675 11 12 13 14 15 11 H 0.000000 12 H 4.162346 0.000000 13 H 2.633513 3.752675 0.000000 14 H 2.547184 2.549879 1.801552 0.000000 15 H 3.752675 3.105106 4.162346 4.017906 0.000000 16 H 4.249997 2.547184 4.999787 4.162346 1.801552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010189 1.205016 2 6 0 0.628382 1.295389 0.000000 3 6 0 0.000000 1.010189 -1.205016 4 6 0 0.000000 -1.010189 1.205016 5 6 0 -0.628382 -1.295389 0.000000 6 6 0 0.000000 -1.010189 -1.205016 7 1 0 0.521015 1.209294 2.124999 8 1 0 1.697262 1.418066 0.000000 9 1 0 -1.697262 -1.418066 0.000000 10 1 0 1.065364 -1.129345 -1.274940 11 1 0 -0.521015 -1.209294 -2.124999 12 1 0 -1.065364 1.129345 1.274940 13 1 0 0.521015 1.209294 -2.124999 14 1 0 -1.065364 1.129345 -1.274940 15 1 0 1.065364 -1.129345 1.274940 16 1 0 -0.521015 -1.209294 2.124999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5974985 4.0333776 2.4738840 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8395281674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619316791 A.U. after 8 cycles Convg = 0.6051D-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 -0.000328415 0.000317375 -0.000499731 2 6 0.000016138 -0.000249591 -0.000009383 3 6 0.000348245 0.000324236 0.000481572 4 6 -0.000348245 -0.000324236 -0.000481572 5 6 -0.000016138 0.000249591 0.000009383 6 6 0.000328415 -0.000317375 0.000499731 7 1 0.000035182 -0.000039200 -0.000200022 8 1 -0.000107196 0.000077868 0.000073373 9 1 0.000107196 -0.000077868 -0.000073373 10 1 0.000147679 0.000044467 -0.000029432 11 1 -0.000035182 0.000039200 0.000200022 12 1 -0.000147679 -0.000044467 0.000029432 13 1 0.000199714 -0.000037532 0.000038585 14 1 -0.000079720 -0.000043778 0.000127988 15 1 0.000079720 0.000043778 -0.000127988 16 1 -0.000199714 0.000037532 -0.000038585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499731 RMS 0.000217666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000584515 RMS 0.000163023 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00456 0.00801 0.00891 0.01387 0.01388 Eigenvalues --- 0.01612 0.01988 0.02003 0.02160 0.02635 Eigenvalues --- 0.02730 0.03394 0.03511 0.06022 0.06496 Eigenvalues --- 0.08281 0.08282 0.08739 0.09755 0.10965 Eigenvalues --- 0.11845 0.12520 0.13781 0.14963 0.14980 Eigenvalues --- 0.15390 0.18089 0.28523 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34467 Eigenvalues --- 0.34547 0.34598 0.34623 0.37304 0.39078 Eigenvalues --- 0.39078 0.416591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D26 D15 D30 1 0.25299 0.25299 0.22632 0.22632 0.22632 D11 D25 D9 D24 D10 1 0.22632 0.22468 0.22468 0.22467 0.22467 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 0.9716 Tangent TS vect // Eig F Eigenval 1 R1 0.02952 -0.00645 0.00000 0.01388 2 R2 -0.65773 0.63243 0.00000 0.00801 3 R3 0.00178 0.00000 -0.00010 0.00891 4 R4 0.00131 0.00000 0.00003 0.01387 5 R5 -0.02952 0.00645 0.00000 0.00456 6 R6 0.00000 0.00000 0.00000 0.01612 7 R7 0.65773 -0.63243 0.00000 0.01988 8 R8 -0.00178 0.00000 0.00000 0.02003 9 R9 -0.00131 0.00000 0.00000 0.02160 10 R10 -0.02952 0.00645 0.00000 0.02635 11 R11 -0.00131 0.00000 0.00012 0.02730 12 R12 -0.00178 0.00000 0.00000 0.03394 13 R13 0.02952 -0.00645 0.00000 0.03511 14 R14 0.00000 0.00000 0.00000 0.06022 15 R15 0.00131 0.00000 0.00024 0.06496 16 R16 0.00178 0.00000 -0.00001 0.08281 17 A1 0.07374 -0.07436 0.00000 0.08282 18 A2 -0.00154 -0.01936 0.00000 0.08739 19 A3 -0.01401 -0.00114 0.00040 0.09755 20 A4 -0.01446 0.02104 0.00000 0.10965 21 A5 0.00682 0.01807 0.00000 0.11845 22 A6 -0.01686 0.01981 0.00000 0.12520 23 A7 0.00000 0.00000 0.00043 0.13781 24 A8 0.01050 0.00021 0.00000 0.14963 25 A9 -0.01050 -0.00021 0.00000 0.14980 26 A10 -0.07374 0.07436 0.00000 0.15390 27 A11 0.00154 0.01936 0.00000 0.18089 28 A12 0.01401 0.00114 -0.00001 0.28523 29 A13 0.01446 -0.02104 0.00000 0.34436 30 A14 -0.00682 -0.01807 0.00000 0.34436 31 A15 0.01686 -0.01981 0.00000 0.34436 32 A16 -0.07374 0.07436 0.00000 0.34441 33 A17 -0.00682 -0.01807 0.00000 0.34441 34 A18 0.01446 -0.02104 0.00000 0.34441 35 A19 0.01401 0.00114 0.00016 0.34467 36 A20 0.00154 0.01936 -0.00010 0.34547 37 A21 0.01686 -0.01981 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00008 0.34623 39 A23 -0.01050 -0.00021 0.00000 0.37304 40 A24 0.01050 0.00021 0.00000 0.39078 41 A25 0.07374 -0.07436 0.00000 0.39078 42 A26 0.00682 0.01807 0.00136 0.41659 43 A27 -0.01446 0.02104 0.000001000.00000 44 A28 -0.01401 -0.00114 0.000001000.00000 45 A29 -0.00154 -0.01936 0.000001000.00000 46 A30 -0.01686 0.01981 0.000001000.00000 47 D1 0.06146 -0.05701 0.000001000.00000 48 D2 0.06355 -0.05697 0.000001000.00000 49 D3 0.05659 -0.03729 0.000001000.00000 50 D4 0.05868 -0.03725 0.000001000.00000 51 D5 -0.00824 -0.03206 0.000001000.00000 52 D6 -0.00615 -0.03202 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03759 -0.00318 0.000001000.00000 55 D9 0.08896 -0.12721 0.000001000.00000 56 D10 -0.08896 0.12721 0.000001000.00000 57 D11 -0.05137 0.12403 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03759 0.00318 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05137 -0.12403 0.000001000.00000 62 D16 0.06146 -0.05701 0.000001000.00000 63 D17 0.05659 -0.03729 0.000001000.00000 64 D18 -0.00824 -0.03206 0.000001000.00000 65 D19 0.06355 -0.05697 0.000001000.00000 66 D20 0.05868 -0.03725 0.000001000.00000 67 D21 -0.00615 -0.03202 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03759 -0.00318 0.000001000.00000 70 D24 0.08896 -0.12721 0.000001000.00000 71 D25 -0.08896 0.12721 0.000001000.00000 72 D26 -0.05137 0.12403 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03759 0.00318 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05137 -0.12403 0.000001000.00000 77 D31 -0.06146 0.05701 0.000001000.00000 78 D32 -0.06355 0.05697 0.000001000.00000 79 D33 0.00824 0.03206 0.000001000.00000 80 D34 0.00615 0.03202 0.000001000.00000 81 D35 -0.05659 0.03729 0.000001000.00000 82 D36 -0.05868 0.03725 0.000001000.00000 83 D37 -0.06146 0.05701 0.000001000.00000 84 D38 0.00824 0.03206 0.000001000.00000 85 D39 -0.05659 0.03729 0.000001000.00000 86 D40 -0.06355 0.05697 0.000001000.00000 87 D41 0.00615 0.03202 0.000001000.00000 88 D42 -0.05868 0.03725 0.000001000.00000 RFO step: Lambda0=1.388365009D-02 Lambda=-1.03825693D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143124 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 7.65D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62411 0.00058 0.00000 0.00195 0.00195 2.62606 R2 5.94293 0.00018 0.00000 0.00092 0.00092 5.94385 R3 2.03307 0.00011 0.00000 0.00036 0.00036 2.03343 R4 2.03010 -0.00004 0.00000 -0.00006 -0.00006 2.03004 R5 2.62411 0.00058 0.00000 0.00195 0.00195 2.62606 R6 2.03315 -0.00005 0.00000 -0.00017 -0.00017 2.03298 R7 5.94293 0.00018 0.00000 0.00092 0.00092 5.94385 R8 2.03307 0.00011 0.00000 0.00036 0.00036 2.03343 R9 2.03010 -0.00004 0.00000 -0.00006 -0.00006 2.03004 R10 2.62411 0.00058 0.00000 0.00195 0.00195 2.62606 R11 2.03010 -0.00004 0.00000 -0.00006 -0.00006 2.03004 R12 2.03307 0.00011 0.00000 0.00036 0.00036 2.03343 R13 2.62411 0.00058 0.00000 0.00195 0.00195 2.62606 R14 2.03315 -0.00005 0.00000 -0.00017 -0.00017 2.03298 R15 2.03010 -0.00004 0.00000 -0.00006 -0.00006 2.03004 R16 2.03307 0.00011 0.00000 0.00036 0.00036 2.03343 A1 1.00858 -0.00029 0.00000 -0.00030 -0.00030 1.00827 A2 2.07704 0.00020 0.00000 0.00012 0.00012 2.07716 A3 2.07427 -0.00002 0.00000 -0.00066 -0.00066 2.07360 A4 2.45625 -0.00003 0.00000 -0.00027 -0.00027 2.45598 A5 1.69223 0.00016 0.00000 0.00160 0.00160 1.69384 A6 1.98676 -0.00010 0.00000 -0.00049 -0.00049 1.98627 A7 2.10143 0.00003 0.00000 0.00062 0.00062 2.10205 A8 2.06348 -0.00001 0.00000 -0.00043 -0.00043 2.06304 A9 2.06348 -0.00001 0.00000 -0.00043 -0.00043 2.06304 A10 1.00858 -0.00029 0.00000 -0.00030 -0.00030 1.00827 A11 2.07704 0.00020 0.00000 0.00012 0.00012 2.07716 A12 2.07427 -0.00002 0.00000 -0.00066 -0.00066 2.07360 A13 2.45625 -0.00003 0.00000 -0.00027 -0.00027 2.45598 A14 1.69223 0.00016 0.00000 0.00160 0.00160 1.69384 A15 1.98676 -0.00010 0.00000 -0.00049 -0.00049 1.98627 A16 1.00858 -0.00029 0.00000 -0.00030 -0.00030 1.00827 A17 1.69223 0.00016 0.00000 0.00160 0.00160 1.69384 A18 2.45625 -0.00003 0.00000 -0.00027 -0.00027 2.45598 A19 2.07427 -0.00002 0.00000 -0.00066 -0.00066 2.07360 A20 2.07704 0.00020 0.00000 0.00012 0.00012 2.07716 A21 1.98676 -0.00010 0.00000 -0.00049 -0.00049 1.98627 A22 2.10143 0.00003 0.00000 0.00062 0.00062 2.10205 A23 2.06348 -0.00001 0.00000 -0.00043 -0.00043 2.06304 A24 2.06348 -0.00001 0.00000 -0.00043 -0.00043 2.06304 A25 1.00858 -0.00029 0.00000 -0.00030 -0.00030 1.00827 A26 1.69223 0.00016 0.00000 0.00160 0.00160 1.69384 A27 2.45625 -0.00003 0.00000 -0.00027 -0.00027 2.45598 A28 2.07427 -0.00002 0.00000 -0.00066 -0.00066 2.07360 A29 2.07704 0.00020 0.00000 0.00012 0.00012 2.07716 A30 1.98676 -0.00010 0.00000 -0.00049 -0.00049 1.98627 D1 0.76347 0.00000 0.00000 -0.00174 -0.00174 0.76173 D2 -2.02250 0.00002 0.00000 -0.00088 -0.00088 -2.02338 D3 3.10542 -0.00015 0.00000 -0.00216 -0.00216 3.10326 D4 0.31945 -0.00014 0.00000 -0.00130 -0.00130 0.31816 D5 -0.62270 -0.00003 0.00000 -0.00422 -0.00422 -0.62691 D6 2.87452 -0.00002 0.00000 -0.00335 -0.00335 2.87116 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04998 0.00007 0.00000 0.00178 0.00178 1.05177 D9 -1.43557 0.00002 0.00000 -0.00002 -0.00002 -1.43559 D10 1.43557 -0.00002 0.00000 0.00002 0.00002 1.43559 D11 -0.65604 0.00005 0.00000 0.00180 0.00180 -0.65423 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04998 -0.00007 0.00000 -0.00178 -0.00178 -1.05177 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65604 -0.00005 0.00000 -0.00180 -0.00180 0.65423 D16 -0.76347 0.00000 0.00000 0.00174 0.00174 -0.76173 D17 -3.10542 0.00015 0.00000 0.00216 0.00216 -3.10326 D18 0.62270 0.00003 0.00000 0.00422 0.00422 0.62691 D19 2.02250 -0.00002 0.00000 0.00088 0.00088 2.02338 D20 -0.31945 0.00014 0.00000 0.00130 0.00130 -0.31816 D21 -2.87452 0.00002 0.00000 0.00335 0.00335 -2.87116 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.04998 -0.00007 0.00000 -0.00178 -0.00178 -1.05177 D24 1.43557 -0.00002 0.00000 0.00002 0.00002 1.43559 D25 -1.43557 0.00002 0.00000 -0.00002 -0.00002 -1.43559 D26 0.65604 -0.00005 0.00000 -0.00180 -0.00180 0.65423 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04998 0.00007 0.00000 0.00178 0.00178 1.05177 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65604 0.00005 0.00000 0.00180 0.00180 -0.65423 D31 0.76347 0.00000 0.00000 -0.00174 -0.00174 0.76173 D32 -2.02250 0.00002 0.00000 -0.00088 -0.00088 -2.02338 D33 -0.62270 -0.00003 0.00000 -0.00422 -0.00422 -0.62691 D34 2.87452 -0.00002 0.00000 -0.00335 -0.00335 2.87116 D35 3.10542 -0.00015 0.00000 -0.00216 -0.00216 3.10326 D36 0.31945 -0.00014 0.00000 -0.00130 -0.00130 0.31816 D37 -0.76347 0.00000 0.00000 0.00174 0.00174 -0.76173 D38 0.62270 0.00003 0.00000 0.00422 0.00422 0.62691 D39 -3.10542 0.00015 0.00000 0.00216 0.00216 -3.10326 D40 2.02250 -0.00002 0.00000 0.00088 0.00088 2.02338 D41 -2.87452 0.00002 0.00000 0.00335 0.00335 -2.87116 D42 -0.31945 0.00014 0.00000 0.00130 0.00130 -0.31816 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.003790 0.001800 NO RMS Displacement 0.001432 0.001200 NO Predicted change in Energy=-5.193083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510178 0.111561 -0.424532 2 6 0 -1.118528 -0.471429 0.774579 3 6 0 -0.140825 0.125443 1.561327 4 6 0 0.140825 -0.125443 -1.561327 5 6 0 1.118528 0.471429 -0.774579 6 6 0 1.510178 -0.111561 0.424532 7 1 0 -2.243439 -0.388466 -1.032952 8 1 0 -1.319748 -1.518104 0.920647 9 1 0 1.319748 1.518104 -0.920647 10 1 0 1.549752 -1.183050 0.490590 11 1 0 2.243439 0.388466 1.032952 12 1 0 -1.549752 1.183050 -0.490590 13 1 0 0.170419 -0.363994 2.467667 14 1 0 -0.100154 1.197746 1.611643 15 1 0 0.100154 -1.197746 -1.611643 16 1 0 -0.170419 0.363994 -2.467667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389652 0.000000 3 C 2.412251 1.389652 0.000000 4 C 2.018485 2.676216 3.145352 0.000000 5 C 2.676216 2.879808 2.676216 1.389652 0.000000 6 C 3.145352 2.676216 2.018485 2.412251 1.389652 7 H 1.076046 2.130605 3.378665 2.456232 3.479799 8 H 2.121693 1.075804 2.121693 3.198902 3.574524 9 H 3.198902 3.574524 3.198902 2.121693 1.075804 10 H 3.446250 2.776108 2.390958 2.704436 2.126948 11 H 4.036159 3.479799 2.456232 3.378665 2.130605 12 H 1.074253 2.126948 2.704436 2.390958 2.776108 13 H 3.378665 2.130605 1.076046 4.036159 3.479799 14 H 2.704436 2.126948 1.074253 3.446250 2.776108 15 H 2.390958 2.776108 3.446250 1.074253 2.126948 16 H 2.456232 3.479799 4.036159 1.076046 2.130605 6 7 8 9 10 6 C 0.000000 7 H 4.036159 0.000000 8 H 3.198902 2.438409 0.000000 9 H 2.121693 4.042762 4.424462 0.000000 10 H 1.074253 4.164235 2.920829 3.056260 0.000000 11 H 1.076046 5.000367 4.042762 2.438409 1.801394 12 H 3.446250 1.801394 3.056260 2.920829 4.020954 13 H 2.456232 4.252252 2.438409 4.042762 2.546025 14 H 2.390958 3.755479 3.056260 2.920829 3.105984 15 H 2.704436 2.546025 2.920829 3.056260 2.553612 16 H 3.378665 2.630972 4.042762 2.438409 3.755479 11 12 13 14 15 11 H 0.000000 12 H 4.164235 0.000000 13 H 2.630972 3.755479 0.000000 14 H 2.546025 2.553612 1.801394 0.000000 15 H 3.755479 3.105984 4.164235 4.020954 0.000000 16 H 4.252252 2.546025 5.000367 4.164235 1.801394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009243 1.206126 2 6 0 0.627928 1.295774 0.000000 3 6 0 0.000000 1.009243 -1.206126 4 6 0 0.000000 -1.009243 1.206126 5 6 0 -0.627928 -1.295774 0.000000 6 6 0 0.000000 -1.009243 -1.206126 7 1 0 0.521644 1.207639 2.126126 8 1 0 1.696568 1.419727 0.000000 9 1 0 -1.696568 -1.419727 0.000000 10 1 0 1.065076 -1.130220 -1.276806 11 1 0 -0.521644 -1.207639 -2.126126 12 1 0 -1.065076 1.130220 1.276806 13 1 0 0.521644 1.207639 -2.126126 14 1 0 -1.065076 1.130220 -1.276806 15 1 0 1.065076 -1.130220 1.276806 16 1 0 -0.521644 -1.207639 2.126126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912582 4.0361070 2.4726762 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7820151342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619320958 A.U. after 8 cycles Convg = 0.3222D-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 -0.000096326 0.000019263 0.000292367 2 6 0.000270759 0.000137273 -0.000187662 3 6 -0.000307631 0.000017120 -0.000014072 4 6 0.000307631 -0.000017120 0.000014072 5 6 -0.000270759 -0.000137273 0.000187662 6 6 0.000096326 -0.000019263 -0.000292367 7 1 0.000058973 -0.000022682 0.000000735 8 1 -0.000039426 -0.000016407 0.000027301 9 1 0.000039426 0.000016407 -0.000027301 10 1 0.000028118 -0.000009770 0.000053732 11 1 -0.000058973 0.000022682 -0.000000735 12 1 -0.000028118 0.000009770 -0.000053732 13 1 0.000020427 -0.000023073 -0.000055165 14 1 0.000040160 0.000010462 0.000045287 15 1 -0.000040160 -0.000010462 -0.000045287 16 1 -0.000020427 0.000023073 0.000055165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307631 RMS 0.000118274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200140 RMS 0.000056588 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 --- 0.00394 0.00457 0.00800 0.01387 0.01613 Eigenvalues --- 0.01986 0.02001 0.02026 0.02160 0.02637 Eigenvalues --- 0.02725 0.03395 0.03517 0.06025 0.06269 Eigenvalues --- 0.08106 0.08285 0.08744 0.09645 0.10959 Eigenvalues --- 0.11841 0.12516 0.13294 0.14960 0.14977 Eigenvalues --- 0.15403 0.18097 0.28702 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34473 Eigenvalues --- 0.34549 0.34598 0.34632 0.37309 0.39078 Eigenvalues --- 0.39078 0.437251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D21 D41 D6 D34 D19 1 -0.30359 -0.30359 0.30359 0.30359 -0.27634 D40 D2 D32 D42 D20 1 -0.27634 0.27634 0.27634 -0.18720 -0.18720 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9714 Tangent TS vect // Eig F Eigenval 1 R1 0.02949 -0.00644 0.00000 0.01387 2 R2 -0.65787 0.63252 0.00000 0.00457 3 R3 0.00178 0.00000 0.00000 0.00800 4 R4 0.00131 0.00000 -0.00001 0.00394 5 R5 -0.02949 0.00644 0.00000 0.01613 6 R6 0.00000 0.00000 0.00000 0.01986 7 R7 0.65787 -0.63252 0.00000 0.02001 8 R8 -0.00178 0.00000 0.00008 0.02026 9 R9 -0.00131 0.00000 0.00000 0.02160 10 R10 -0.02949 0.00644 0.00000 0.02637 11 R11 -0.00131 0.00000 -0.00003 0.02725 12 R12 -0.00178 0.00000 0.00000 0.03395 13 R13 0.02949 -0.00644 0.00000 0.03517 14 R14 0.00000 0.00000 0.00000 0.06025 15 R15 0.00131 0.00000 0.00013 0.06269 16 R16 0.00178 0.00000 -0.00013 0.08106 17 A1 0.07364 -0.07426 0.00000 0.08285 18 A2 -0.00147 -0.01940 0.00000 0.08744 19 A3 -0.01413 -0.00122 0.00003 0.09645 20 A4 -0.01435 0.02105 0.00000 0.10959 21 A5 0.00684 0.01805 0.00000 0.11841 22 A6 -0.01690 0.01974 0.00000 0.12516 23 A7 0.00000 0.00000 0.00020 0.13294 24 A8 0.01058 0.00021 0.00000 0.14960 25 A9 -0.01058 -0.00021 0.00000 0.14977 26 A10 -0.07364 0.07426 0.00000 0.15403 27 A11 0.00147 0.01940 0.00000 0.18097 28 A12 0.01413 0.00122 0.00017 0.28702 29 A13 0.01435 -0.02105 0.00000 0.34436 30 A14 -0.00684 -0.01805 0.00000 0.34436 31 A15 0.01690 -0.01974 0.00000 0.34436 32 A16 -0.07364 0.07426 0.00000 0.34441 33 A17 -0.00684 -0.01805 0.00000 0.34441 34 A18 0.01435 -0.02105 0.00000 0.34441 35 A19 0.01413 0.00122 -0.00003 0.34473 36 A20 0.00147 0.01940 0.00002 0.34549 37 A21 0.01690 -0.01974 0.00000 0.34598 38 A22 0.00000 0.00000 0.00004 0.34632 39 A23 -0.01058 -0.00021 0.00000 0.37309 40 A24 0.01058 0.00021 0.00000 0.39078 41 A25 0.07364 -0.07426 0.00000 0.39078 42 A26 0.00684 0.01805 -0.00041 0.43725 43 A27 -0.01435 0.02105 0.000001000.00000 44 A28 -0.01413 -0.00122 0.000001000.00000 45 A29 -0.00147 -0.01940 0.000001000.00000 46 A30 -0.01690 0.01974 0.000001000.00000 47 D1 0.06128 -0.05684 0.000001000.00000 48 D2 0.06339 -0.05680 0.000001000.00000 49 D3 0.05650 -0.03707 0.000001000.00000 50 D4 0.05862 -0.03703 0.000001000.00000 51 D5 -0.00826 -0.03218 0.000001000.00000 52 D6 -0.00615 -0.03213 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03750 -0.00287 0.000001000.00000 55 D9 0.08887 -0.12711 0.000001000.00000 56 D10 -0.08887 0.12711 0.000001000.00000 57 D11 -0.05137 0.12424 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03750 0.00287 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05137 -0.12424 0.000001000.00000 62 D16 0.06128 -0.05684 0.000001000.00000 63 D17 0.05650 -0.03707 0.000001000.00000 64 D18 -0.00826 -0.03218 0.000001000.00000 65 D19 0.06339 -0.05680 0.000001000.00000 66 D20 0.05862 -0.03703 0.000001000.00000 67 D21 -0.00615 -0.03213 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03750 -0.00287 0.000001000.00000 70 D24 0.08887 -0.12711 0.000001000.00000 71 D25 -0.08887 0.12711 0.000001000.00000 72 D26 -0.05137 0.12424 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03750 0.00287 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05137 -0.12424 0.000001000.00000 77 D31 -0.06128 0.05684 0.000001000.00000 78 D32 -0.06339 0.05680 0.000001000.00000 79 D33 0.00826 0.03218 0.000001000.00000 80 D34 0.00615 0.03213 0.000001000.00000 81 D35 -0.05650 0.03707 0.000001000.00000 82 D36 -0.05862 0.03703 0.000001000.00000 83 D37 -0.06128 0.05684 0.000001000.00000 84 D38 0.00826 0.03218 0.000001000.00000 85 D39 -0.05650 0.03707 0.000001000.00000 86 D40 -0.06339 0.05680 0.000001000.00000 87 D41 0.00615 0.03213 0.000001000.00000 88 D42 -0.05862 0.03703 0.000001000.00000 RFO step: Lambda0=1.386565057D-02 Lambda=-1.70442232D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059130 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000020 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 2.62606 -0.00020 0.00000 -0.00054 -0.00054 2.62552 R2 5.94385 0.00004 0.00000 0.00140 0.00140 5.94525 R3 2.03343 -0.00003 0.00000 -0.00010 -0.00010 2.03333 R4 2.03004 0.00001 0.00000 0.00006 0.00006 2.03010 R5 2.62606 -0.00020 0.00000 -0.00054 -0.00054 2.62552 R6 2.03298 0.00003 0.00000 0.00008 0.00008 2.03306 R7 5.94385 0.00004 0.00000 0.00140 0.00140 5.94525 R8 2.03343 -0.00003 0.00000 -0.00010 -0.00010 2.03333 R9 2.03004 0.00001 0.00000 0.00006 0.00006 2.03010 R10 2.62606 -0.00020 0.00000 -0.00054 -0.00054 2.62552 R11 2.03004 0.00001 0.00000 0.00006 0.00006 2.03010 R12 2.03343 -0.00003 0.00000 -0.00010 -0.00010 2.03333 R13 2.62606 -0.00020 0.00000 -0.00054 -0.00054 2.62552 R14 2.03298 0.00003 0.00000 0.00008 0.00008 2.03306 R15 2.03004 0.00001 0.00000 0.00006 0.00006 2.03010 R16 2.03343 -0.00003 0.00000 -0.00010 -0.00010 2.03333 A1 1.00827 0.00001 0.00000 -0.00016 -0.00016 1.00811 A2 2.07716 -0.00003 0.00000 -0.00022 -0.00022 2.07694 A3 2.07360 0.00005 0.00000 0.00060 0.00060 2.07420 A4 2.45598 -0.00007 0.00000 -0.00049 -0.00049 2.45549 A5 1.69384 0.00006 0.00000 0.00016 0.00016 1.69399 A6 1.98627 -0.00001 0.00000 0.00009 0.00009 1.98635 A7 2.10205 0.00009 0.00000 0.00061 0.00061 2.10266 A8 2.06304 -0.00004 0.00000 0.00001 0.00001 2.06305 A9 2.06304 -0.00004 0.00000 0.00001 0.00001 2.06305 A10 1.00827 0.00001 0.00000 -0.00016 -0.00016 1.00811 A11 2.07716 -0.00003 0.00000 -0.00022 -0.00022 2.07694 A12 2.07360 0.00005 0.00000 0.00060 0.00060 2.07420 A13 2.45598 -0.00007 0.00000 -0.00049 -0.00049 2.45549 A14 1.69384 0.00006 0.00000 0.00016 0.00016 1.69399 A15 1.98627 -0.00001 0.00000 0.00009 0.00009 1.98635 A16 1.00827 0.00001 0.00000 -0.00016 -0.00016 1.00811 A17 1.69384 0.00006 0.00000 0.00016 0.00016 1.69399 A18 2.45598 -0.00007 0.00000 -0.00049 -0.00049 2.45549 A19 2.07360 0.00005 0.00000 0.00060 0.00060 2.07420 A20 2.07716 -0.00003 0.00000 -0.00022 -0.00022 2.07694 A21 1.98627 -0.00001 0.00000 0.00009 0.00009 1.98635 A22 2.10205 0.00009 0.00000 0.00061 0.00061 2.10266 A23 2.06304 -0.00004 0.00000 0.00001 0.00001 2.06305 A24 2.06304 -0.00004 0.00000 0.00001 0.00001 2.06305 A25 1.00827 0.00001 0.00000 -0.00016 -0.00016 1.00811 A26 1.69384 0.00006 0.00000 0.00016 0.00016 1.69399 A27 2.45598 -0.00007 0.00000 -0.00049 -0.00049 2.45549 A28 2.07360 0.00005 0.00000 0.00060 0.00060 2.07420 A29 2.07716 -0.00003 0.00000 -0.00022 -0.00022 2.07694 A30 1.98627 -0.00001 0.00000 0.00009 0.00009 1.98635 D1 0.76173 0.00008 0.00000 0.00074 0.00074 0.76247 D2 -2.02338 0.00002 0.00000 -0.00120 -0.00120 -2.02458 D3 3.10326 0.00001 0.00000 0.00021 0.00021 3.10347 D4 0.31816 -0.00004 0.00000 -0.00173 -0.00173 0.31643 D5 -0.62691 0.00003 0.00000 0.00108 0.00108 -0.62584 D6 2.87116 -0.00002 0.00000 -0.00086 -0.00086 2.87030 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05177 -0.00002 0.00000 -0.00065 -0.00065 1.05112 D9 -1.43559 0.00000 0.00000 -0.00033 -0.00033 -1.43592 D10 1.43559 0.00000 0.00000 0.00033 0.00033 1.43592 D11 -0.65423 -0.00002 0.00000 -0.00032 -0.00032 -0.65455 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05177 0.00002 0.00000 0.00065 0.00065 -1.05112 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65423 0.00002 0.00000 0.00032 0.00032 0.65455 D16 -0.76173 -0.00008 0.00000 -0.00074 -0.00074 -0.76247 D17 -3.10326 -0.00001 0.00000 -0.00021 -0.00021 -3.10347 D18 0.62691 -0.00003 0.00000 -0.00108 -0.00108 0.62584 D19 2.02338 -0.00002 0.00000 0.00120 0.00120 2.02458 D20 -0.31816 0.00004 0.00000 0.00173 0.00173 -0.31643 D21 -2.87116 0.00002 0.00000 0.00086 0.00086 -2.87030 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05177 0.00002 0.00000 0.00065 0.00065 -1.05112 D24 1.43559 0.00000 0.00000 0.00033 0.00033 1.43592 D25 -1.43559 0.00000 0.00000 -0.00033 -0.00033 -1.43592 D26 0.65423 0.00002 0.00000 0.00032 0.00032 0.65455 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05177 -0.00002 0.00000 -0.00065 -0.00065 1.05112 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65423 -0.00002 0.00000 -0.00032 -0.00032 -0.65455 D31 0.76173 0.00008 0.00000 0.00074 0.00074 0.76247 D32 -2.02338 0.00002 0.00000 -0.00120 -0.00120 -2.02458 D33 -0.62691 0.00003 0.00000 0.00108 0.00108 -0.62584 D34 2.87116 -0.00002 0.00000 -0.00086 -0.00086 2.87030 D35 3.10326 0.00001 0.00000 0.00021 0.00021 3.10347 D36 0.31816 -0.00004 0.00000 -0.00173 -0.00173 0.31643 D37 -0.76173 -0.00008 0.00000 -0.00074 -0.00074 -0.76247 D38 0.62691 -0.00003 0.00000 -0.00108 -0.00108 0.62584 D39 -3.10326 -0.00001 0.00000 -0.00021 -0.00021 -3.10347 D40 2.02338 -0.00002 0.00000 0.00120 0.00120 2.02458 D41 -2.87116 0.00002 0.00000 0.00086 0.00086 -2.87030 D42 -0.31816 0.00004 0.00000 0.00173 0.00173 -0.31643 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001435 0.001800 YES RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-8.523055D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 1.3335 1.5042 -DE/DX = -0.0002 ! ! R2 R(1,6) 3.1454 6.0191 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3897 1.5042 1.3335 -DE/DX = -0.0002 ! ! R6 R(2,8) 1.0758 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1454 1.5481 6.0191 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3897 1.5042 1.3335 -DE/DX = -0.0002 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3897 1.3335 1.5042 -DE/DX = -0.0002 ! ! R14 R(5,9) 1.0758 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7698 28.1631 112.672 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0125 121.8701 109.7814 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8087 121.6516 109.742 -DE/DX = 0.0001 ! ! A4 A(6,1,7) 140.717 145.459 108.1898 -DE/DX = -0.0001 ! ! A5 A(6,1,12) 97.0496 95.9939 109.6059 -DE/DX = 0.0001 ! ! A6 A(7,1,12) 113.8047 116.4777 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4388 125.2866 125.2866 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 118.2037 118.9816 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.2037 115.7271 118.9816 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7698 112.672 28.1631 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0125 109.7814 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8087 109.742 121.6516 -DE/DX = 0.0001 ! ! A13 A(4,3,13) 140.717 108.1898 145.459 -DE/DX = -0.0001 ! ! A14 A(4,3,14) 97.0496 109.6059 95.9939 -DE/DX = 0.0001 ! ! A15 A(13,3,14) 113.8047 106.6601 116.4777 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7698 112.672 28.1631 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0496 109.6059 95.9939 -DE/DX = 0.0001 ! ! A18 A(3,4,16) 140.717 108.1898 145.459 -DE/DX = -0.0001 ! ! A19 A(5,4,15) 118.8087 109.742 121.6516 -DE/DX = 0.0001 ! ! A20 A(5,4,16) 119.0125 109.7814 121.8701 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8047 106.6601 116.4777 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4388 125.2866 125.2866 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 118.2037 115.7271 118.9816 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.2037 118.9816 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7698 28.1631 112.672 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0496 95.9939 109.6059 -DE/DX = 0.0001 ! ! A27 A(1,6,11) 140.717 145.459 108.1898 -DE/DX = -0.0001 ! ! A28 A(5,6,10) 118.8087 121.6516 109.742 -DE/DX = 0.0001 ! ! A29 A(5,6,11) 119.0125 121.8701 109.7814 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8047 116.4777 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.6438 26.2177 118.5281 -DE/DX = 0.0001 ! ! D2 D(6,1,2,8) -115.9312 -152.962 -60.6753 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.8039 179.564 -120.8237 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2289 0.3843 59.9728 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.9195 -0.7141 -3.9022 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5055 -179.8938 176.8944 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.2618 22.81 57.4932 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2534 -137.7855 -58.4442 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2534 137.7855 58.4442 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.4848 -19.4044 -64.0626 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2618 -22.81 -57.4932 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.4848 19.4044 64.0626 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.6438 -118.5281 -26.2177 -DE/DX = -0.0001 ! ! D17 D(1,2,3,13) -177.8039 120.8237 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.9195 3.9022 0.7141 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9312 60.6753 152.962 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2289 -59.9728 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5055 -176.8944 179.8938 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2618 -57.4932 -22.81 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2534 58.4442 137.7855 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2534 -58.4442 -137.7855 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.4848 64.0626 19.4044 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2618 57.4932 22.81 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.4848 -64.0626 -19.4044 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.6438 118.5281 26.2177 -DE/DX = 0.0001 ! ! D32 D(3,4,5,9) -115.9312 -60.6753 -152.962 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.9195 -3.9022 -0.7141 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5055 176.8944 -179.8938 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.8039 -120.8237 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2289 59.9728 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.6438 -26.2177 -118.5281 -DE/DX = -0.0001 ! ! D38 D(4,5,6,10) 35.9195 0.7141 3.9022 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.8039 -179.564 120.8237 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9312 152.962 60.6753 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5055 179.8938 -176.8944 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2289 -0.3843 -59.9728 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510178 0.111561 -0.424532 2 6 0 -1.118528 -0.471429 0.774579 3 6 0 -0.140825 0.125443 1.561327 4 6 0 0.140825 -0.125443 -1.561327 5 6 0 1.118528 0.471429 -0.774579 6 6 0 1.510178 -0.111561 0.424532 7 1 0 -2.243439 -0.388466 -1.032952 8 1 0 -1.319748 -1.518104 0.920647 9 1 0 1.319748 1.518104 -0.920647 10 1 0 1.549752 -1.183050 0.490590 11 1 0 2.243439 0.388466 1.032952 12 1 0 -1.549752 1.183050 -0.490590 13 1 0 0.170419 -0.363994 2.467667 14 1 0 -0.100154 1.197746 1.611643 15 1 0 0.100154 -1.197746 -1.611643 16 1 0 -0.170419 0.363994 -2.467667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389652 0.000000 3 C 2.412251 1.389652 0.000000 4 C 2.018485 2.676216 3.145352 0.000000 5 C 2.676216 2.879808 2.676216 1.389652 0.000000 6 C 3.145352 2.676216 2.018485 2.412251 1.389652 7 H 1.076046 2.130605 3.378665 2.456232 3.479799 8 H 2.121693 1.075804 2.121693 3.198902 3.574524 9 H 3.198902 3.574524 3.198902 2.121693 1.075804 10 H 3.446250 2.776108 2.390958 2.704436 2.126948 11 H 4.036159 3.479799 2.456232 3.378665 2.130605 12 H 1.074253 2.126948 2.704436 2.390958 2.776108 13 H 3.378665 2.130605 1.076046 4.036159 3.479799 14 H 2.704436 2.126948 1.074253 3.446250 2.776108 15 H 2.390958 2.776108 3.446250 1.074253 2.126948 16 H 2.456232 3.479799 4.036159 1.076046 2.130605 6 7 8 9 10 6 C 0.000000 7 H 4.036159 0.000000 8 H 3.198902 2.438409 0.000000 9 H 2.121693 4.042762 4.424462 0.000000 10 H 1.074253 4.164235 2.920829 3.056260 0.000000 11 H 1.076046 5.000367 4.042762 2.438409 1.801394 12 H 3.446250 1.801394 3.056260 2.920829 4.020954 13 H 2.456232 4.252252 2.438409 4.042762 2.546025 14 H 2.390958 3.755479 3.056260 2.920829 3.105984 15 H 2.704436 2.546025 2.920829 3.056260 2.553612 16 H 3.378665 2.630972 4.042762 2.438409 3.755479 11 12 13 14 15 11 H 0.000000 12 H 4.164235 0.000000 13 H 2.630972 3.755479 0.000000 14 H 2.546025 2.553612 1.801394 0.000000 15 H 3.755479 3.105984 4.164235 4.020954 0.000000 16 H 4.252252 2.546025 5.000367 4.164235 1.801394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009243 1.206126 2 6 0 0.627928 1.295774 0.000000 3 6 0 0.000000 1.009243 -1.206126 4 6 0 0.000000 -1.009243 1.206126 5 6 0 -0.627928 -1.295774 0.000000 6 6 0 0.000000 -1.009243 -1.206126 7 1 0 0.521644 1.207639 2.126126 8 1 0 1.696568 1.419727 0.000000 9 1 0 -1.696568 -1.419727 0.000000 10 1 0 1.065076 -1.130220 -1.276806 11 1 0 -0.521644 -1.207639 -2.126126 12 1 0 -1.065076 1.130220 1.276806 13 1 0 0.521644 1.207639 -2.126126 14 1 0 -1.065076 1.130220 -1.276806 15 1 0 1.065076 -1.130220 1.276806 16 1 0 -0.521644 -1.207639 2.126126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912582 4.0361070 2.4726762 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17067 -11.17005 -11.16996 -11.16976 -11.15041 Alpha occ. eigenvalues -- -11.15040 -1.10060 -1.03213 -0.95533 -0.87189 Alpha occ. eigenvalues -- -0.76468 -0.74771 -0.65473 -0.63072 -0.60675 Alpha occ. eigenvalues -- -0.57195 -0.52889 -0.50800 -0.50761 -0.50282 Alpha occ. eigenvalues -- -0.47905 -0.33761 -0.28079 Alpha virt. eigenvalues -- 0.14365 0.20741 0.28016 0.28804 0.30979 Alpha virt. eigenvalues -- 0.32771 0.33085 0.34129 0.37762 0.38008 Alpha virt. eigenvalues -- 0.38445 0.38838 0.41853 0.52997 0.53974 Alpha virt. eigenvalues -- 0.57283 0.57314 0.87998 0.88858 0.89368 Alpha virt. eigenvalues -- 0.93618 0.97967 0.98256 1.06951 1.07121 Alpha virt. eigenvalues -- 1.07480 1.09161 1.12101 1.14744 1.20015 Alpha virt. eigenvalues -- 1.26132 1.28901 1.29554 1.31537 1.33172 Alpha virt. eigenvalues -- 1.34282 1.38382 1.40632 1.41952 1.43377 Alpha virt. eigenvalues -- 1.45959 1.48895 1.61236 1.62648 1.67692 Alpha virt. eigenvalues -- 1.77703 1.95964 2.00053 2.28223 2.30905 Alpha virt. eigenvalues -- 2.75533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373986 0.438373 -0.112993 0.093263 -0.055985 -0.018427 2 C 0.438373 5.303969 0.438373 -0.055985 -0.052602 -0.055985 3 C -0.112993 0.438373 5.373986 -0.018427 -0.055985 0.093263 4 C 0.093263 -0.055985 -0.018427 5.373986 0.438373 -0.112993 5 C -0.055985 -0.052602 -0.055985 0.438373 5.303969 0.438373 6 C -0.018427 -0.055985 0.093263 -0.112993 0.438373 5.373986 7 H 0.387606 -0.044390 0.003387 -0.010589 0.001086 0.000187 8 H -0.042375 0.407643 -0.042375 0.000214 0.000009 0.000214 9 H 0.000214 0.000009 0.000214 -0.042375 0.407643 -0.042375 10 H 0.000462 -0.006422 -0.021131 0.000544 -0.049773 0.397054 11 H 0.000187 0.001086 -0.010589 0.003387 -0.044390 0.387606 12 H 0.397054 -0.049773 0.000544 -0.021131 -0.006422 0.000462 13 H 0.003387 -0.044390 0.387606 0.000187 0.001086 -0.010589 14 H 0.000544 -0.049773 0.397054 0.000462 -0.006422 -0.021131 15 H -0.021131 -0.006422 0.000462 0.397054 -0.049773 0.000544 16 H -0.010589 0.001086 0.000187 0.387606 -0.044390 0.003387 7 8 9 10 11 12 1 C 0.387606 -0.042375 0.000214 0.000462 0.000187 0.397054 2 C -0.044390 0.407643 0.000009 -0.006422 0.001086 -0.049773 3 C 0.003387 -0.042375 0.000214 -0.021131 -0.010589 0.000544 4 C -0.010589 0.000214 -0.042375 0.000544 0.003387 -0.021131 5 C 0.001086 0.000009 0.407643 -0.049773 -0.044390 -0.006422 6 C 0.000187 0.000214 -0.042375 0.397054 0.387606 0.000462 7 H 0.471712 -0.002374 -0.000017 -0.000011 0.000000 -0.024083 8 H -0.002374 0.468831 0.000004 0.000400 -0.000017 0.002277 9 H -0.000017 0.000004 0.468831 0.002277 -0.002374 0.000400 10 H -0.000011 0.000400 0.002277 0.474570 -0.024083 -0.000005 11 H 0.000000 -0.000017 -0.002374 -0.024083 0.471712 -0.000011 12 H -0.024083 0.002277 0.000400 -0.000005 -0.000011 0.474570 13 H -0.000062 -0.002374 -0.000017 -0.000566 -0.000294 -0.000042 14 H -0.000042 0.002277 0.000400 0.000966 -0.000566 0.001865 15 H -0.000566 0.000400 0.002277 0.001865 -0.000042 0.000966 16 H -0.000294 -0.000017 -0.002374 -0.000042 -0.000062 -0.000566 13 14 15 16 1 C 0.003387 0.000544 -0.021131 -0.010589 2 C -0.044390 -0.049773 -0.006422 0.001086 3 C 0.387606 0.397054 0.000462 0.000187 4 C 0.000187 0.000462 0.397054 0.387606 5 C 0.001086 -0.006422 -0.049773 -0.044390 6 C -0.010589 -0.021131 0.000544 0.003387 7 H -0.000062 -0.000042 -0.000566 -0.000294 8 H -0.002374 0.002277 0.000400 -0.000017 9 H -0.000017 0.000400 0.002277 -0.002374 10 H -0.000566 0.000966 0.001865 -0.000042 11 H -0.000294 -0.000566 -0.000042 -0.000062 12 H -0.000042 0.001865 0.000966 -0.000566 13 H 0.471712 -0.024083 -0.000011 0.000000 14 H -0.024083 0.474570 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474570 -0.024083 16 H 0.000000 -0.000011 -0.024083 0.471712 Mulliken atomic charges: 1 1 C -0.433575 2 C -0.224798 3 C -0.433575 4 C -0.433575 5 C -0.224798 6 C -0.433575 7 H 0.218449 8 H 0.207261 9 H 0.207261 10 H 0.223894 11 H 0.218449 12 H 0.223894 13 H 0.218449 14 H 0.223894 15 H 0.223894 16 H 0.218449 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008769 2 C -0.017537 3 C 0.008769 4 C 0.008769 5 C -0.017537 6 C 0.008769 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.7200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3713 YY= -44.8894 ZZ= -35.6439 XY= -0.0800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5969 YY= -5.9212 ZZ= 3.3243 XY= -0.0800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7558 YYYY= -393.1539 ZZZZ= -308.1530 XXXY= -29.5426 XXXZ= 0.0000 YYYX= -34.8647 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9552 XXZZ= -69.6334 YYZZ= -110.6424 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9750 N-N= 2.317820151342D+02 E-N=-1.001902978521D+03 KE= 2.312253581352D+02 Symmetry AG KE= 7.470558846048D+01 Symmetry BG KE= 3.950792833429D+01 Symmetry AU KE= 4.131980986263D+01 Symmetry BU KE= 7.569203147779D+01 1|1|UNPC-CHWS-LAP79|FTS|RHF|3-21G|C6H10|RR1210|25-Oct-2012|0||# opt=qs t2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.5101 775318,0.1115606056,-0.4245321653|C,-1.1185283281,-0.4714288049,0.7745 788942|C,-0.1408248073,0.125443385,1.5613269473|C,0.1408248074,-0.1254 43385,-1.5613269474|C,1.1185283281,0.4714288049,-0.7745788943|C,1.5101 775319,-0.1115606056,0.4245321652|H,-2.2434393598,-0.3884658964,-1.032 9522597|H,-1.319747944,-1.5181043117,0.9206473603|H,1.319747944,1.5181 043117,-0.9206473603|H,1.5497523479,-1.1830497451,0.4905904997|H,2.243 4393598,0.3884658964,1.0329522596|H,-1.5497523479,1.1830497451,-0.4905 904998|H,0.1704191936,-0.3639937023,2.4676673535|H,-0.10015378,1.19774 60733,1.6116425292|H,0.10015378,-1.1977460733,-1.6116425292|H,-0.17041 91935,0.3639937023,-2.4676673536||Version=EM64W-G09RevC.01|State=1-AG| HF=-231.619321|RMSD=3.222e-009|RMSF=1.183e-004|Dipole=0.,0.,0.|Quadrup ole=-2.1410618,1.8573407,0.2837211,0.5623275,3.1766933,-0.3834602|PG=C 02H [SGH(C2H2),X(C4H8)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 14:04:00 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Boatopt1.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5101775318,0.1115606056,-0.4245321653 C,0,-1.1185283281,-0.4714288049,0.7745788942 C,0,-0.1408248073,0.125443385,1.5613269473 C,0,0.1408248074,-0.125443385,-1.5613269474 C,0,1.1185283281,0.4714288049,-0.7745788943 C,0,1.5101775319,-0.1115606056,0.4245321652 H,0,-2.2434393598,-0.3884658964,-1.0329522597 H,0,-1.319747944,-1.5181043117,0.9206473603 H,0,1.319747944,1.5181043117,-0.9206473603 H,0,1.5497523479,-1.1830497451,0.4905904997 H,0,2.2434393598,0.3884658964,1.0329522596 H,0,-1.5497523479,1.1830497451,-0.4905904998 H,0,0.1704191936,-0.3639937023,2.4676673535 H,0,-0.10015378,1.1977460733,1.6116425292 H,0,0.10015378,-1.1977460733,-1.6116425292 H,0,-0.1704191935,0.3639937023,-2.4676673536 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1454 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3897 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1454 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3897 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3897 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7698 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0125 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8087 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.717 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0496 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8047 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4388 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.2037 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.2037 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7698 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0125 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8087 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.717 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0496 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8047 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7698 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0496 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.717 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8087 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0125 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8047 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4388 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.2037 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.2037 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7698 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0496 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.717 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8087 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0125 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8047 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.6438 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9312 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.8039 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2289 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.9195 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.5055 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.2618 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2534 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2534 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.4848 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.2618 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.4848 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.6438 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.8039 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.9195 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9312 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2289 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.5055 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2618 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2534 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2534 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.4848 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.2618 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.4848 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.6438 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9312 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.9195 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.5055 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.8039 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2289 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.6438 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.9195 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.8039 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9312 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.5055 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2289 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 -1.510178 0.111561 -0.424532 2 6 0 -1.118528 -0.471429 0.774579 3 6 0 -0.140825 0.125443 1.561327 4 6 0 0.140825 -0.125443 -1.561327 5 6 0 1.118528 0.471429 -0.774579 6 6 0 1.510178 -0.111561 0.424532 7 1 0 -2.243439 -0.388466 -1.032952 8 1 0 -1.319748 -1.518104 0.920647 9 1 0 1.319748 1.518104 -0.920647 10 1 0 1.549752 -1.183050 0.490590 11 1 0 2.243439 0.388466 1.032952 12 1 0 -1.549752 1.183050 -0.490590 13 1 0 0.170419 -0.363994 2.467667 14 1 0 -0.100154 1.197746 1.611643 15 1 0 0.100154 -1.197746 -1.611643 16 1 0 -0.170419 0.363994 -2.467667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389652 0.000000 3 C 2.412251 1.389652 0.000000 4 C 2.018485 2.676216 3.145352 0.000000 5 C 2.676216 2.879808 2.676216 1.389652 0.000000 6 C 3.145352 2.676216 2.018485 2.412251 1.389652 7 H 1.076046 2.130605 3.378665 2.456232 3.479799 8 H 2.121693 1.075804 2.121693 3.198902 3.574524 9 H 3.198902 3.574524 3.198902 2.121693 1.075804 10 H 3.446250 2.776108 2.390958 2.704436 2.126948 11 H 4.036159 3.479799 2.456232 3.378665 2.130605 12 H 1.074253 2.126948 2.704436 2.390958 2.776108 13 H 3.378665 2.130605 1.076046 4.036159 3.479799 14 H 2.704436 2.126948 1.074253 3.446250 2.776108 15 H 2.390958 2.776108 3.446250 1.074253 2.126948 16 H 2.456232 3.479799 4.036159 1.076046 2.130605 6 7 8 9 10 6 C 0.000000 7 H 4.036159 0.000000 8 H 3.198902 2.438409 0.000000 9 H 2.121693 4.042762 4.424462 0.000000 10 H 1.074253 4.164235 2.920829 3.056260 0.000000 11 H 1.076046 5.000367 4.042762 2.438409 1.801394 12 H 3.446250 1.801394 3.056260 2.920829 4.020954 13 H 2.456232 4.252252 2.438409 4.042762 2.546025 14 H 2.390958 3.755479 3.056260 2.920829 3.105984 15 H 2.704436 2.546025 2.920829 3.056260 2.553612 16 H 3.378665 2.630972 4.042762 2.438409 3.755479 11 12 13 14 15 11 H 0.000000 12 H 4.164235 0.000000 13 H 2.630972 3.755479 0.000000 14 H 2.546025 2.553612 1.801394 0.000000 15 H 3.755479 3.105984 4.164235 4.020954 0.000000 16 H 4.252252 2.546025 5.000367 4.164235 1.801394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009243 1.206126 2 6 0 0.627928 1.295774 0.000000 3 6 0 0.000000 1.009243 -1.206126 4 6 0 0.000000 -1.009243 1.206126 5 6 0 -0.627928 -1.295774 0.000000 6 6 0 0.000000 -1.009243 -1.206126 7 1 0 0.521644 1.207639 2.126126 8 1 0 1.696568 1.419727 0.000000 9 1 0 -1.696568 -1.419727 0.000000 10 1 0 1.065076 -1.130220 -1.276806 11 1 0 -0.521644 -1.207639 -2.126126 12 1 0 -1.065076 1.130220 1.276806 13 1 0 0.521644 1.207639 -2.126126 14 1 0 -1.065076 1.130220 -1.276806 15 1 0 1.065076 -1.130220 1.276806 16 1 0 -0.521644 -1.207639 2.126126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912582 4.0361070 2.4726762 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7820151342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Boatopt1.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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687656. SCF Done: E(RHF) = -231.619320958 A.U. after 1 cycles Convg = 0.4581D-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=4652847. 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= 2.59D+01 3.41D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.97D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.53D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.12D-04 3.28D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-06 8.61D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.64D-08 6.57D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.02D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.82D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-14 1.09D-07. Inverted reduced A of dimension 28 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=4653183. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 6.96D-02 1.25D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.01D-03 3.22D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.83D-04 4.27D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 3.74D-06 4.58D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 4.12D-08 4.65D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 5.22D-10 3.49D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 3.92D-12 2.79D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 3.36D-14 3.06D-08. Inverted reduced A of dimension 111 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17067 -11.17005 -11.16996 -11.16976 -11.15041 Alpha occ. eigenvalues -- -11.15040 -1.10060 -1.03213 -0.95533 -0.87189 Alpha occ. eigenvalues -- -0.76468 -0.74771 -0.65473 -0.63072 -0.60675 Alpha occ. eigenvalues -- -0.57195 -0.52889 -0.50800 -0.50761 -0.50282 Alpha occ. eigenvalues -- -0.47905 -0.33761 -0.28079 Alpha virt. eigenvalues -- 0.14365 0.20741 0.28016 0.28804 0.30979 Alpha virt. eigenvalues -- 0.32771 0.33085 0.34129 0.37762 0.38008 Alpha virt. eigenvalues -- 0.38445 0.38838 0.41853 0.52997 0.53974 Alpha virt. eigenvalues -- 0.57283 0.57314 0.87998 0.88858 0.89368 Alpha virt. eigenvalues -- 0.93618 0.97967 0.98256 1.06951 1.07121 Alpha virt. eigenvalues -- 1.07480 1.09161 1.12101 1.14744 1.20015 Alpha virt. eigenvalues -- 1.26132 1.28901 1.29554 1.31537 1.33172 Alpha virt. eigenvalues -- 1.34282 1.38382 1.40632 1.41952 1.43377 Alpha virt. eigenvalues -- 1.45959 1.48895 1.61236 1.62648 1.67692 Alpha virt. eigenvalues -- 1.77703 1.95964 2.00053 2.28223 2.30905 Alpha virt. eigenvalues -- 2.75533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373986 0.438373 -0.112993 0.093263 -0.055985 -0.018427 2 C 0.438373 5.303969 0.438373 -0.055985 -0.052602 -0.055985 3 C -0.112993 0.438373 5.373986 -0.018427 -0.055985 0.093263 4 C 0.093263 -0.055985 -0.018427 5.373986 0.438373 -0.112993 5 C -0.055985 -0.052602 -0.055985 0.438373 5.303969 0.438373 6 C -0.018427 -0.055985 0.093263 -0.112993 0.438373 5.373986 7 H 0.387606 -0.044390 0.003387 -0.010589 0.001086 0.000187 8 H -0.042375 0.407643 -0.042375 0.000214 0.000009 0.000214 9 H 0.000214 0.000009 0.000214 -0.042375 0.407643 -0.042375 10 H 0.000462 -0.006422 -0.021131 0.000544 -0.049773 0.397054 11 H 0.000187 0.001086 -0.010589 0.003387 -0.044390 0.387606 12 H 0.397054 -0.049773 0.000544 -0.021131 -0.006422 0.000462 13 H 0.003387 -0.044390 0.387606 0.000187 0.001086 -0.010589 14 H 0.000544 -0.049773 0.397054 0.000462 -0.006422 -0.021131 15 H -0.021131 -0.006422 0.000462 0.397054 -0.049773 0.000544 16 H -0.010589 0.001086 0.000187 0.387606 -0.044390 0.003387 7 8 9 10 11 12 1 C 0.387606 -0.042375 0.000214 0.000462 0.000187 0.397054 2 C -0.044390 0.407643 0.000009 -0.006422 0.001086 -0.049773 3 C 0.003387 -0.042375 0.000214 -0.021131 -0.010589 0.000544 4 C -0.010589 0.000214 -0.042375 0.000544 0.003387 -0.021131 5 C 0.001086 0.000009 0.407643 -0.049773 -0.044390 -0.006422 6 C 0.000187 0.000214 -0.042375 0.397054 0.387606 0.000462 7 H 0.471712 -0.002374 -0.000017 -0.000011 0.000000 -0.024083 8 H -0.002374 0.468831 0.000004 0.000400 -0.000017 0.002277 9 H -0.000017 0.000004 0.468831 0.002277 -0.002374 0.000400 10 H -0.000011 0.000400 0.002277 0.474570 -0.024083 -0.000005 11 H 0.000000 -0.000017 -0.002374 -0.024083 0.471712 -0.000011 12 H -0.024083 0.002277 0.000400 -0.000005 -0.000011 0.474570 13 H -0.000062 -0.002374 -0.000017 -0.000566 -0.000294 -0.000042 14 H -0.000042 0.002277 0.000400 0.000966 -0.000566 0.001865 15 H -0.000566 0.000400 0.002277 0.001865 -0.000042 0.000966 16 H -0.000294 -0.000017 -0.002374 -0.000042 -0.000062 -0.000566 13 14 15 16 1 C 0.003387 0.000544 -0.021131 -0.010589 2 C -0.044390 -0.049773 -0.006422 0.001086 3 C 0.387606 0.397054 0.000462 0.000187 4 C 0.000187 0.000462 0.397054 0.387606 5 C 0.001086 -0.006422 -0.049773 -0.044390 6 C -0.010589 -0.021131 0.000544 0.003387 7 H -0.000062 -0.000042 -0.000566 -0.000294 8 H -0.002374 0.002277 0.000400 -0.000017 9 H -0.000017 0.000400 0.002277 -0.002374 10 H -0.000566 0.000966 0.001865 -0.000042 11 H -0.000294 -0.000566 -0.000042 -0.000062 12 H -0.000042 0.001865 0.000966 -0.000566 13 H 0.471712 -0.024083 -0.000011 0.000000 14 H -0.024083 0.474570 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474570 -0.024083 16 H 0.000000 -0.000011 -0.024083 0.471712 Mulliken atomic charges: 1 1 C -0.433575 2 C -0.224798 3 C -0.433575 4 C -0.433575 5 C -0.224798 6 C -0.433575 7 H 0.218449 8 H 0.207261 9 H 0.207261 10 H 0.223894 11 H 0.218449 12 H 0.223894 13 H 0.218449 14 H 0.223894 15 H 0.223894 16 H 0.218449 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008769 2 C -0.017537 3 C 0.008769 4 C 0.008769 5 C -0.017537 6 C 0.008769 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084421 2 C -0.213187 3 C 0.084421 4 C 0.084421 5 C -0.213187 6 C 0.084421 7 H 0.018195 8 H 0.027625 9 H 0.027625 10 H -0.009835 11 H 0.018195 12 H -0.009835 13 H 0.018195 14 H -0.009835 15 H -0.009835 16 H 0.018195 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092781 2 C -0.185562 3 C 0.092781 4 C 0.092781 5 C -0.185562 6 C 0.092781 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.7200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3713 YY= -44.8894 ZZ= -35.6439 XY= -0.0800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5969 YY= -5.9212 ZZ= 3.3243 XY= -0.0800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7558 YYYY= -393.1539 ZZZZ= -308.1530 XXXY= -29.5426 XXXZ= 0.0000 YYYX= -34.8647 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9552 XXZZ= -69.6334 YYZZ= -110.6424 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9750 N-N= 2.317820151342D+02 E-N=-1.001902978511D+03 KE= 2.312253581316D+02 Symmetry AG KE= 7.470558846138D+01 Symmetry BG KE= 3.950792833288D+01 Symmetry AU KE= 4.131980985813D+01 Symmetry BU KE= 7.569203147926D+01 Exact polarizability: 53.567 8.657 60.394 0.000 0.000 70.898 Approx polarizability: 50.709 10.935 59.138 0.000 0.000 69.132 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 --- -818.2840 -0.0052 -0.0009 -0.0002 1.4378 7.1590 Low frequencies --- 10.7944 209.9053 396.6623 ****** 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 AU AU AG Frequencies -- -818.2840 209.9053 396.6622 Red. masses -- 9.8852 2.2177 6.7584 Frc consts -- 3.8998 0.0576 0.6265 IR Inten -- 6.0402 1.5714 0.0000 Raman Activ -- 0.0000 0.0000 16.5742 Depolar (P) -- 0.0000 0.0000 0.3932 Depolar (U) -- 0.0000 0.0000 0.5645 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.43 -0.07 0.16 0.00 0.03 0.04 0.33 0.00 2 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.04 0.19 0.00 3 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 0.04 0.33 0.00 4 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 -0.04 -0.33 0.00 5 6 0.00 0.00 0.13 0.00 0.00 -0.06 -0.04 -0.19 0.00 6 6 0.05 0.43 -0.07 0.16 0.00 0.03 -0.04 -0.33 0.00 7 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 0.05 0.24 0.01 8 1 0.00 0.00 0.05 0.00 0.00 -0.21 0.03 0.26 0.00 9 1 0.00 0.00 0.05 0.00 0.00 -0.21 -0.03 -0.26 0.00 10 1 0.00 -0.21 -0.05 0.18 0.12 0.20 -0.03 -0.15 0.02 11 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 -0.05 -0.24 -0.01 12 1 0.00 -0.21 -0.05 0.18 0.12 0.20 0.03 0.15 -0.02 13 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 0.05 0.24 -0.01 14 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 0.03 0.15 0.02 15 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 -0.03 -0.15 -0.02 16 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 -0.05 -0.24 0.01 4 5 6 BG BU AG Frequencies -- 419.5950 422.3259 497.3248 Red. masses -- 4.3743 1.9980 1.8035 Frc consts -- 0.4538 0.2100 0.2628 IR Inten -- 0.0000 6.3146 0.0000 Raman Activ -- 17.1163 0.0000 3.8626 Depolar (P) -- 0.7500 0.7500 0.5390 Depolar (U) -- 0.8571 0.8571 0.7004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.20 0.17 0.05 -0.06 0.05 0.06 -0.02 0.09 2 6 0.00 0.00 0.12 -0.11 0.12 0.00 -0.11 0.03 0.00 3 6 -0.01 -0.20 0.17 0.05 -0.06 -0.05 0.06 -0.02 -0.09 4 6 0.01 0.20 -0.17 0.05 -0.06 -0.05 -0.06 0.02 0.09 5 6 0.00 0.00 -0.12 -0.11 0.12 0.00 0.11 -0.03 0.00 6 6 -0.01 -0.20 -0.17 0.05 -0.06 0.05 -0.06 0.02 -0.09 7 1 0.09 0.14 0.14 0.16 -0.02 -0.02 0.29 -0.02 -0.03 8 1 0.00 0.00 0.11 -0.15 0.42 0.00 -0.12 0.13 0.00 9 1 0.00 0.00 -0.11 -0.15 0.42 0.00 0.12 -0.13 0.00 10 1 -0.02 -0.26 -0.23 0.04 -0.20 0.24 -0.08 0.00 -0.36 11 1 -0.09 -0.14 -0.14 0.16 -0.02 -0.02 -0.29 0.02 0.03 12 1 0.02 0.26 0.23 0.04 -0.20 0.24 0.08 0.00 0.36 13 1 -0.09 -0.14 0.14 0.16 -0.02 0.02 0.29 -0.02 0.03 14 1 -0.02 -0.26 0.23 0.04 -0.20 -0.24 0.08 0.00 -0.36 15 1 0.02 0.26 -0.23 0.04 -0.20 -0.24 -0.08 0.00 0.36 16 1 0.09 0.14 -0.14 0.16 -0.02 0.02 -0.29 0.02 -0.03 7 8 9 BU AG BU Frequencies -- 528.5934 575.4013 876.2522 Red. masses -- 1.5763 2.6399 1.6058 Frc consts -- 0.2595 0.5150 0.7265 IR Inten -- 1.2951 0.0000 174.0883 Raman Activ -- 0.0000 36.5057 0.0000 Depolar (P) -- 0.0000 0.7498 0.7500 Depolar (U) -- 0.0000 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.07 0.07 -0.08 -0.05 -0.02 -0.04 -0.02 2 6 0.07 0.08 0.00 0.07 0.21 0.00 0.02 0.15 0.00 3 6 -0.01 -0.05 0.07 0.07 -0.08 0.05 -0.02 -0.04 0.02 4 6 -0.01 -0.05 0.07 -0.07 0.08 -0.05 -0.02 -0.04 0.02 5 6 0.07 0.08 0.00 -0.07 -0.21 0.00 0.02 0.15 0.00 6 6 -0.01 -0.05 -0.07 -0.07 0.08 0.05 -0.02 -0.04 -0.02 7 1 -0.23 0.06 0.03 -0.03 -0.05 0.01 0.02 -0.38 0.03 8 1 0.03 0.37 0.00 0.02 0.59 0.00 0.09 -0.37 0.00 9 1 0.03 0.37 0.00 -0.02 -0.59 0.00 0.09 -0.37 0.00 10 1 -0.04 -0.18 -0.27 -0.06 0.13 0.11 0.01 0.14 0.03 11 1 -0.23 0.06 0.03 0.03 0.05 -0.01 0.02 -0.38 0.03 12 1 -0.04 -0.18 -0.27 0.06 -0.13 -0.11 0.01 0.14 0.03 13 1 -0.23 0.06 -0.03 -0.03 -0.05 -0.01 0.02 -0.38 -0.03 14 1 -0.04 -0.18 0.27 0.06 -0.13 0.11 0.01 0.14 -0.03 15 1 -0.04 -0.18 0.27 -0.06 0.13 -0.11 0.01 0.14 -0.03 16 1 -0.23 0.06 -0.03 0.03 0.05 0.01 0.02 -0.38 -0.03 10 11 12 AG AU BG Frequencies -- 876.8389 905.5859 909.8415 Red. masses -- 1.3917 1.1829 1.1456 Frc consts -- 0.6304 0.5715 0.5588 IR Inten -- 0.0000 30.4107 0.0000 Raman Activ -- 9.7150 0.0000 0.7508 Depolar (P) -- 0.7194 0.7492 0.7500 Depolar (U) -- 0.8368 0.8566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.01 0.03 0.04 -0.05 -0.01 -0.03 2 6 -0.02 0.12 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 3 6 -0.02 0.00 0.04 0.01 -0.03 0.04 0.05 0.01 -0.03 4 6 0.02 0.00 -0.04 0.01 -0.03 0.04 -0.05 -0.01 0.03 5 6 0.02 -0.12 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 6 6 0.02 0.00 0.04 -0.01 0.03 0.04 0.05 0.01 0.03 7 1 0.07 -0.34 -0.02 -0.06 0.45 -0.02 0.19 -0.26 -0.11 8 1 0.05 -0.44 0.00 0.00 0.00 -0.11 0.00 0.00 0.06 9 1 -0.05 0.44 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 10 1 0.00 -0.14 -0.06 0.00 0.19 -0.03 0.00 -0.30 -0.20 11 1 -0.07 0.34 0.02 -0.06 0.45 -0.02 -0.19 0.26 0.11 12 1 0.00 0.14 0.06 0.00 0.19 -0.03 0.00 0.30 0.20 13 1 0.07 -0.34 0.02 0.06 -0.45 -0.02 -0.19 0.26 -0.11 14 1 0.00 0.14 -0.06 0.00 -0.19 -0.03 0.00 -0.30 0.20 15 1 0.00 -0.14 0.06 0.00 -0.19 -0.03 0.00 0.30 -0.20 16 1 -0.07 0.34 -0.02 0.06 -0.45 -0.02 0.19 -0.26 0.11 13 14 15 AU AG BU Frequencies -- 1019.3586 1086.3613 1096.7184 Red. masses -- 1.2978 1.9529 1.2743 Frc consts -- 0.7945 1.3579 0.9030 IR Inten -- 3.3867 0.0000 37.8882 Raman Activ -- 0.0000 37.3579 0.0000 Depolar (P) -- 0.0000 0.1282 0.0000 Depolar (U) -- 0.0000 0.2272 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.01 0.01 -0.03 0.12 -0.02 0.00 -0.06 2 6 0.00 0.00 0.02 0.03 0.10 0.00 0.02 -0.05 0.00 3 6 -0.08 0.02 0.01 0.01 -0.03 -0.12 -0.02 0.00 0.06 4 6 -0.08 0.02 0.01 -0.01 0.03 0.12 -0.02 0.00 0.06 5 6 0.00 0.00 0.02 -0.03 -0.10 0.00 0.02 -0.05 0.00 6 6 0.08 -0.02 0.01 -0.01 0.03 -0.12 -0.02 0.00 -0.06 7 1 -0.21 0.07 0.15 -0.24 0.21 0.22 0.17 -0.16 -0.14 8 1 0.00 0.00 -0.20 0.10 -0.36 0.00 -0.04 0.45 0.00 9 1 0.00 0.00 -0.20 -0.10 0.36 0.00 -0.04 0.45 0.00 10 1 0.03 -0.25 -0.29 0.01 -0.03 0.09 0.01 0.25 0.08 11 1 -0.21 0.07 0.15 0.24 -0.21 -0.22 0.17 -0.16 -0.14 12 1 0.03 -0.25 -0.29 -0.01 0.03 -0.09 0.01 0.25 0.08 13 1 0.21 -0.07 0.15 -0.24 0.21 -0.22 0.17 -0.16 0.14 14 1 -0.03 0.25 -0.29 -0.01 0.03 0.09 0.01 0.25 -0.08 15 1 -0.03 0.25 -0.29 0.01 -0.03 -0.09 0.01 0.25 -0.08 16 1 0.21 -0.07 0.15 0.24 -0.21 0.22 0.17 -0.16 0.14 16 17 18 BG BU AU Frequencies -- 1107.7503 1134.9513 1138.2716 Red. masses -- 1.0518 1.7038 1.0264 Frc consts -- 0.7604 1.2931 0.7835 IR Inten -- 0.0000 4.3983 2.8024 Raman Activ -- 3.5997 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.1132 Depolar (U) -- 0.8571 0.0000 0.2034 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.02 -0.02 -0.11 0.00 0.02 0.01 2 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.01 0.02 -0.02 0.11 0.00 -0.02 0.01 4 6 0.03 0.00 -0.01 0.02 -0.02 0.11 0.00 -0.02 0.01 5 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 -0.01 0.02 -0.02 -0.11 0.00 0.02 0.01 7 1 -0.16 -0.22 0.16 0.17 0.28 -0.26 -0.11 -0.22 0.12 8 1 0.00 0.00 -0.26 -0.03 -0.33 0.00 0.00 0.00 -0.16 9 1 0.00 0.00 0.26 -0.03 -0.33 0.00 0.00 0.00 -0.16 10 1 -0.03 -0.23 0.25 0.03 -0.05 0.02 0.02 0.36 -0.18 11 1 0.16 0.22 -0.16 0.17 0.28 -0.26 -0.11 -0.22 0.12 12 1 0.03 0.23 -0.25 0.03 -0.05 0.02 0.02 0.36 -0.18 13 1 0.16 0.22 0.16 0.17 0.28 0.26 0.11 0.22 0.12 14 1 -0.03 -0.23 -0.25 0.03 -0.05 -0.02 -0.02 -0.36 -0.18 15 1 0.03 0.23 0.25 0.03 -0.05 -0.02 -0.02 -0.36 -0.18 16 1 -0.16 -0.22 -0.16 0.17 0.28 0.26 0.11 0.22 0.12 19 20 21 AG AG BG Frequencies -- 1165.2558 1222.5247 1248.2239 Red. masses -- 1.2568 1.1712 1.2329 Frc consts -- 1.0055 1.0313 1.1318 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.1585 13.0434 7.6772 Depolar (P) -- 0.6715 0.0900 0.7500 Depolar (U) -- 0.8035 0.1651 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.06 0.04 0.02 -0.03 0.00 0.07 -0.01 2 6 0.03 -0.04 0.00 -0.04 0.01 0.00 0.00 0.00 -0.02 3 6 -0.01 0.03 -0.06 0.04 0.02 0.03 0.00 -0.07 -0.01 4 6 0.01 -0.03 0.06 -0.04 -0.02 -0.03 0.00 0.07 0.01 5 6 -0.03 0.04 0.00 0.04 -0.01 0.00 0.00 0.00 0.02 6 6 0.01 -0.03 -0.06 -0.04 -0.02 0.03 0.00 -0.07 0.01 7 1 -0.10 -0.39 0.20 0.02 0.03 -0.02 0.00 -0.36 0.07 8 1 0.01 0.20 0.00 0.00 -0.29 0.00 0.00 0.00 0.01 9 1 -0.01 -0.20 0.00 0.00 0.29 0.00 0.00 0.00 -0.01 10 1 0.03 0.15 -0.01 0.00 0.45 0.03 0.04 0.33 -0.05 11 1 0.10 0.39 -0.20 -0.02 -0.03 0.02 0.00 0.36 -0.07 12 1 -0.03 -0.15 0.01 0.00 -0.45 -0.03 -0.04 -0.33 0.05 13 1 -0.10 -0.39 -0.20 0.02 0.03 0.02 0.00 0.36 0.07 14 1 -0.03 -0.15 -0.01 0.00 -0.45 0.03 0.04 0.33 0.05 15 1 0.03 0.15 0.01 0.00 0.45 -0.03 -0.04 -0.33 -0.05 16 1 0.10 0.39 0.20 -0.02 -0.03 -0.02 0.00 -0.36 -0.07 22 23 24 BU AU AG Frequencies -- 1267.9735 1367.1135 1391.5138 Red. masses -- 1.3414 1.4598 1.8684 Frc consts -- 1.2707 1.6075 2.1315 IR Inten -- 6.1895 2.9736 0.0000 Raman Activ -- 0.0000 0.0000 24.0120 Depolar (P) -- 0.0000 0.2949 0.2134 Depolar (U) -- 0.0000 0.4554 0.3517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.04 0.05 -0.02 -0.05 0.08 0.00 -0.01 2 6 0.01 -0.03 0.00 0.00 0.00 0.10 -0.16 -0.03 0.00 3 6 -0.01 0.07 0.04 -0.05 0.02 -0.05 0.08 0.00 0.01 4 6 -0.01 0.07 0.04 -0.05 0.02 -0.05 -0.08 0.00 -0.01 5 6 0.01 -0.03 0.00 0.00 0.00 0.10 0.16 0.03 0.00 6 6 -0.01 0.07 -0.04 0.05 -0.02 -0.05 -0.08 0.00 0.01 7 1 0.07 -0.26 -0.03 0.05 0.13 -0.09 -0.09 -0.10 0.10 8 1 0.00 -0.02 0.00 0.00 0.00 0.52 -0.17 0.03 0.00 9 1 0.00 -0.02 0.00 0.00 0.00 0.52 0.17 -0.03 0.00 10 1 -0.04 -0.40 0.08 0.07 0.18 -0.19 -0.08 -0.18 0.39 11 1 0.07 -0.26 -0.03 0.05 0.13 -0.09 0.09 0.10 -0.10 12 1 -0.04 -0.40 0.08 0.07 0.18 -0.19 0.08 0.18 -0.39 13 1 0.07 -0.26 0.03 -0.05 -0.13 -0.09 -0.09 -0.10 -0.10 14 1 -0.04 -0.40 -0.08 -0.07 -0.18 -0.19 0.08 0.18 0.39 15 1 -0.04 -0.40 -0.08 -0.07 -0.18 -0.19 -0.08 -0.18 -0.39 16 1 0.07 -0.26 0.03 -0.05 -0.13 -0.09 0.09 0.10 0.10 25 26 27 BG BU AU Frequencies -- 1411.0835 1414.4008 1574.6250 Red. masses -- 1.3684 1.9605 1.4023 Frc consts -- 1.6054 2.3109 2.0486 IR Inten -- 0.0000 1.1545 4.8698 Raman Activ -- 26.0761 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.7304 Depolar (U) -- 0.8571 0.0000 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 2 6 0.00 0.00 -0.07 0.16 0.03 0.00 0.00 0.00 0.12 3 6 0.06 0.02 0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 4 6 -0.06 -0.02 -0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 5 6 0.00 0.00 0.07 0.16 0.03 0.00 0.00 0.00 0.12 6 6 0.06 0.02 -0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 7 1 -0.04 0.06 0.03 0.06 0.20 -0.09 0.23 0.06 -0.19 8 1 0.00 0.00 -0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 9 1 0.00 0.00 0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 10 1 0.06 0.06 -0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 11 1 0.04 -0.06 -0.03 0.06 0.20 -0.09 0.23 0.06 -0.19 12 1 -0.06 -0.06 0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 13 1 0.04 -0.06 0.03 0.06 0.20 0.09 -0.23 -0.06 -0.19 14 1 0.06 0.06 0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 15 1 -0.06 -0.06 -0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 16 1 -0.04 0.06 -0.03 0.06 0.20 0.09 -0.23 -0.06 -0.19 28 29 30 BG AU BU Frequencies -- 1605.6566 1677.3207 1679.3226 Red. masses -- 1.2467 1.4277 1.2220 Frc consts -- 1.8938 2.3666 2.0305 IR Inten -- 0.0000 0.2046 11.6712 Raman Activ -- 18.1992 0.0000 0.0000 Depolar (P) -- 0.7500 0.7492 0.0000 Depolar (U) -- 0.8571 0.8566 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.02 0.07 0.04 0.00 -0.06 2 6 0.00 0.00 -0.10 0.00 0.00 -0.09 -0.02 -0.02 0.00 3 6 -0.02 0.01 0.00 0.02 -0.02 0.07 0.04 0.00 0.06 4 6 0.02 -0.01 0.00 0.02 -0.02 0.07 0.04 0.00 0.06 5 6 0.00 0.00 0.10 0.00 0.00 -0.09 -0.02 -0.02 0.00 6 6 -0.02 0.01 0.00 -0.02 0.02 0.07 0.04 0.00 -0.06 7 1 -0.30 0.01 0.19 0.28 -0.08 -0.08 -0.33 0.01 0.15 8 1 0.00 0.00 0.30 0.00 0.00 0.21 -0.03 0.00 0.00 9 1 0.00 0.00 -0.30 0.00 0.00 0.21 -0.03 0.00 0.00 10 1 -0.04 -0.08 -0.26 -0.06 -0.09 -0.34 0.06 0.06 0.33 11 1 0.30 -0.01 -0.19 0.28 -0.08 -0.08 -0.33 0.01 0.15 12 1 0.04 0.08 0.26 -0.06 -0.09 -0.34 0.06 0.06 0.33 13 1 0.30 -0.01 0.19 -0.28 0.08 -0.08 -0.33 0.01 -0.15 14 1 -0.04 -0.08 0.26 0.06 0.09 -0.34 0.06 0.06 -0.33 15 1 0.04 0.08 -0.26 0.06 0.09 -0.34 0.06 0.06 -0.33 16 1 -0.30 0.01 -0.19 -0.28 0.08 -0.08 -0.33 0.01 -0.15 31 32 33 AG BG BU Frequencies -- 1680.5154 1730.8592 3298.9478 Red. masses -- 1.2175 2.4967 1.0602 Frc consts -- 2.0258 4.4071 6.7982 IR Inten -- 0.0000 0.0000 19.0749 Raman Activ -- 18.7597 3.1955 0.0000 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8553 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.06 -0.03 -0.01 0.11 0.01 -0.01 -0.03 2 6 -0.02 -0.01 0.00 0.00 0.00 -0.20 0.02 0.00 0.00 3 6 0.04 0.00 0.06 0.03 0.01 0.11 0.01 -0.01 0.03 4 6 -0.04 0.00 -0.06 -0.03 -0.01 -0.11 0.01 -0.01 0.03 5 6 0.02 0.01 0.00 0.00 0.00 0.20 0.02 0.00 0.00 6 6 -0.04 0.00 0.06 0.03 0.01 -0.11 0.01 -0.01 -0.03 7 1 -0.33 0.03 0.15 0.22 -0.03 -0.02 0.19 0.06 0.32 8 1 -0.03 -0.01 0.00 0.00 0.00 0.34 -0.27 -0.03 0.00 9 1 0.03 0.01 0.00 0.00 0.00 -0.34 -0.27 -0.03 0.00 10 1 -0.06 -0.06 -0.32 0.07 0.02 0.32 -0.26 0.02 0.01 11 1 0.33 -0.03 -0.15 -0.22 0.03 0.02 0.19 0.06 0.32 12 1 0.06 0.06 0.32 -0.07 -0.02 -0.32 -0.26 0.02 0.01 13 1 -0.33 0.03 -0.15 -0.22 0.03 -0.02 0.19 0.06 -0.32 14 1 0.06 0.06 -0.32 0.07 0.02 -0.32 -0.26 0.02 -0.01 15 1 -0.06 -0.06 0.32 -0.07 -0.02 0.32 -0.26 0.02 -0.01 16 1 0.33 -0.03 0.15 0.22 -0.03 0.02 0.19 0.06 -0.32 34 35 36 BG AG AU Frequencies -- 3299.3109 3303.8879 3305.6981 Red. masses -- 1.0588 1.0628 1.0571 Frc consts -- 6.7910 6.8355 6.8059 IR Inten -- 0.0000 0.0000 42.2778 Raman Activ -- 49.2058 154.6201 0.0000 Depolar (P) -- 0.7500 0.2521 0.1502 Depolar (U) -- 0.8571 0.4027 0.2611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.03 0.01 -0.01 0.03 -0.01 0.01 -0.03 4 6 -0.01 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.03 5 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.01 -0.01 -0.03 7 1 -0.19 -0.06 -0.32 0.17 0.06 0.30 0.18 0.06 0.31 8 1 0.00 0.00 0.00 -0.37 -0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.37 0.05 0.00 0.00 0.00 0.00 10 1 -0.32 0.03 0.01 0.24 -0.02 -0.01 -0.34 0.03 0.01 11 1 0.19 0.06 0.32 -0.17 -0.06 -0.30 0.18 0.06 0.31 12 1 0.32 -0.03 -0.01 -0.24 0.02 0.01 -0.34 0.03 0.01 13 1 0.19 0.06 -0.32 0.17 0.06 -0.30 -0.18 -0.06 0.31 14 1 -0.32 0.03 -0.01 -0.24 0.02 -0.01 0.34 -0.03 0.01 15 1 0.32 -0.03 0.01 0.24 -0.02 0.01 0.34 -0.03 0.01 16 1 -0.19 -0.06 0.32 -0.17 -0.06 0.30 -0.18 -0.06 0.31 37 38 39 BU AG AU Frequencies -- 3317.2414 3319.7056 3372.1384 Red. masses -- 1.0880 1.0842 1.1146 Frc consts -- 7.0539 7.0397 7.4676 IR Inten -- 26.3402 0.0000 6.1829 Raman Activ -- 0.0000 315.1682 0.0000 Depolar (P) -- 0.7500 0.1466 0.7478 Depolar (U) -- 0.8571 0.2558 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.02 2 6 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 4 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 5 6 -0.05 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 7 1 0.04 0.01 0.07 0.07 0.02 0.11 0.16 0.06 0.29 8 1 0.62 0.08 0.00 0.57 0.07 0.00 0.00 0.00 0.00 9 1 0.62 0.08 0.00 -0.57 -0.07 0.00 0.00 0.00 0.00 10 1 -0.21 0.02 0.01 0.26 -0.02 -0.01 0.36 -0.04 -0.03 11 1 0.04 0.01 0.07 -0.07 -0.02 -0.11 0.16 0.06 0.29 12 1 -0.21 0.02 0.01 -0.26 0.02 0.01 0.36 -0.04 -0.03 13 1 0.04 0.01 -0.07 0.07 0.02 -0.11 -0.16 -0.06 0.29 14 1 -0.21 0.02 -0.01 -0.26 0.02 -0.01 -0.36 0.04 -0.03 15 1 -0.21 0.02 -0.01 0.26 -0.02 0.01 -0.36 0.04 -0.03 16 1 0.04 0.01 -0.07 -0.07 -0.02 0.11 -0.16 -0.06 0.29 40 41 42 AG BG BU Frequencies -- 3377.8256 3378.1380 3382.7069 Red. masses -- 1.1145 1.1135 1.1121 Frc consts -- 7.4923 7.4870 7.4977 IR Inten -- 0.0000 0.0000 43.4803 Raman Activ -- 124.6614 92.6374 0.0000 Depolar (P) -- 0.6437 0.7500 0.7500 Depolar (U) -- 0.7832 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 4 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 -0.16 -0.06 -0.28 -0.15 -0.06 -0.28 -0.15 -0.05 -0.27 8 1 -0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 9 1 0.17 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 10 1 0.35 -0.03 -0.03 0.38 -0.04 -0.03 -0.37 0.04 0.03 11 1 0.16 0.06 0.28 0.15 0.06 0.28 -0.15 -0.05 -0.27 12 1 -0.35 0.03 0.03 -0.38 0.04 0.03 -0.37 0.04 0.03 13 1 -0.16 -0.06 0.28 0.15 0.06 -0.28 -0.15 -0.05 0.27 14 1 -0.35 0.03 -0.03 0.38 -0.04 0.03 -0.37 0.04 -0.03 15 1 0.35 -0.03 0.03 -0.38 0.04 -0.03 -0.37 0.04 -0.03 16 1 0.16 0.06 -0.28 -0.15 -0.06 0.28 -0.15 -0.05 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.08206 447.14900 729.87364 X 0.24112 0.00000 0.97050 Y 0.97050 0.00000 -0.24112 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22035 0.19370 0.11867 Rotational constants (GHZ): 4.59126 4.03611 2.47268 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.5 (Joules/Mol) 95.77234 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 302.01 570.71 603.70 607.63 715.54 (Kelvin) 760.53 827.87 1260.73 1261.57 1302.93 1309.06 1466.63 1563.03 1577.93 1593.80 1632.94 1637.72 1676.54 1758.94 1795.91 1824.33 1966.97 2002.08 2030.23 2035.00 2265.53 2310.18 2413.29 2416.17 2417.88 2490.32 4746.44 4746.97 4753.55 4756.16 4772.76 4776.31 4851.75 4859.93 4860.38 4866.95 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124775 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.494546 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.841 71.873 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.976 Vibrational 97.356 14.879 7.768 Vibration 1 0.642 1.826 2.045 Vibration 2 0.763 1.477 0.975 Vibration 3 0.782 1.428 0.893 Vibration 4 0.785 1.422 0.884 Vibration 5 0.853 1.256 0.665 Vibration 6 0.884 1.187 0.590 Vibration 7 0.932 1.084 0.494 Q Log10(Q) Ln(Q) Total Bot 0.405343D-57 -57.392178 -132.150373 Total V=0 0.644692D+13 12.809352 29.494624 Vib (Bot) 0.216330D-69 -69.664883 -160.409321 Vib (Bot) 1 0.946254D+00 -0.023992 -0.055244 Vib (Bot) 2 0.450435D+00 -0.346367 -0.797540 Vib (Bot) 3 0.418603D+00 -0.378198 -0.870832 Vib (Bot) 4 0.415027D+00 -0.381923 -0.879411 Vib (Bot) 5 0.331258D+00 -0.479833 -1.104857 Vib (Bot) 6 0.302952D+00 -0.518626 -1.194181 Vib (Bot) 7 0.266046D+00 -0.575043 -1.324085 Vib (V=0) 0.344070D+01 0.536647 1.235675 Vib (V=0) 1 0.157023D+01 0.195964 0.451224 Vib (V=0) 2 0.117297D+01 0.069288 0.159541 Vib (V=0) 3 0.115210D+01 0.061488 0.141582 Vib (V=0) 4 0.114981D+01 0.060625 0.139593 Vib (V=0) 5 0.109978D+01 0.041304 0.095107 Vib (V=0) 6 0.108462D+01 0.035277 0.081229 Vib (V=0) 7 0.106638D+01 0.027910 0.064265 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641074D+05 4.806908 11.068315 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096326 0.000019262 0.000292367 2 6 0.000270758 0.000137275 -0.000187661 3 6 -0.000307632 0.000017120 -0.000014072 4 6 0.000307632 -0.000017120 0.000014072 5 6 -0.000270758 -0.000137275 0.000187661 6 6 0.000096326 -0.000019262 -0.000292367 7 1 0.000058973 -0.000022682 0.000000735 8 1 -0.000039427 -0.000016407 0.000027302 9 1 0.000039427 0.000016407 -0.000027302 10 1 0.000028118 -0.000009770 0.000053733 11 1 -0.000058973 0.000022682 -0.000000735 12 1 -0.000028118 0.000009770 -0.000053733 13 1 0.000020427 -0.000023072 -0.000055165 14 1 0.000040161 0.000010462 0.000045287 15 1 -0.000040161 -0.000010462 -0.000045287 16 1 -0.000020427 0.000023072 0.000055165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307632 RMS 0.000118274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200141 RMS 0.000056588 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743188 trying DSYEV. Eigenvalues --- -0.27707 0.00750 0.00887 0.01578 0.01602 Eigenvalues --- 0.01703 0.02539 0.02689 0.02831 0.02950 Eigenvalues --- 0.03104 0.03648 0.03929 0.04888 0.05168 Eigenvalues --- 0.05738 0.07228 0.07919 0.08193 0.08298 Eigenvalues --- 0.08525 0.08855 0.09588 0.14221 0.14929 Eigenvalues --- 0.15582 0.16657 0.29249 0.38977 0.39050 Eigenvalues --- 0.39058 0.39112 0.39247 0.39436 0.39640 Eigenvalues --- 0.39753 0.39756 0.39915 0.46451 0.47603 Eigenvalues --- 0.53233 0.59755 Eigenvectors required to have negative eigenvalues: A10 A25 A16 A1 R5 1 -0.25416 -0.25416 0.25416 0.25416 -0.24312 R13 R10 R1 A11 A29 1 -0.24312 0.24312 0.24312 0.15573 0.15573 Angle between quadratic step and forces= 54.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077263 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62606 -0.00020 0.00000 -0.00073 -0.00073 2.62534 R2 5.94385 0.00004 0.00000 0.00248 0.00248 5.94633 R3 2.03343 -0.00003 0.00000 -0.00010 -0.00010 2.03333 R4 2.03004 0.00001 0.00000 -0.00002 -0.00002 2.03002 R5 2.62606 -0.00020 0.00000 -0.00073 -0.00073 2.62534 R6 2.03298 0.00003 0.00000 0.00009 0.00009 2.03306 R7 5.94385 0.00004 0.00000 0.00248 0.00248 5.94633 R8 2.03343 -0.00003 0.00000 -0.00010 -0.00010 2.03333 R9 2.03004 0.00001 0.00000 -0.00002 -0.00002 2.03002 R10 2.62606 -0.00020 0.00000 -0.00073 -0.00073 2.62534 R11 2.03004 0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.03343 -0.00003 0.00000 -0.00010 -0.00010 2.03333 R13 2.62606 -0.00020 0.00000 -0.00073 -0.00073 2.62534 R14 2.03298 0.00003 0.00000 0.00009 0.00009 2.03306 R15 2.03004 0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03343 -0.00003 0.00000 -0.00010 -0.00010 2.03333 A1 1.00827 0.00001 0.00000 -0.00049 -0.00049 1.00778 A2 2.07716 -0.00003 0.00000 -0.00008 -0.00008 2.07707 A3 2.07360 0.00005 0.00000 0.00114 0.00114 2.07474 A4 2.45598 -0.00007 0.00000 -0.00164 -0.00164 2.45433 A5 1.69384 0.00006 0.00000 0.00054 0.00054 1.69437 A6 1.98627 -0.00001 0.00000 0.00025 0.00025 1.98651 A7 2.10205 0.00009 0.00000 0.00109 0.00109 2.10314 A8 2.06304 -0.00004 0.00000 -0.00021 -0.00022 2.06283 A9 2.06304 -0.00004 0.00000 -0.00021 -0.00022 2.06283 A10 1.00827 0.00001 0.00000 -0.00049 -0.00049 1.00778 A11 2.07716 -0.00003 0.00000 -0.00008 -0.00008 2.07707 A12 2.07360 0.00005 0.00000 0.00114 0.00114 2.07474 A13 2.45598 -0.00007 0.00000 -0.00164 -0.00164 2.45433 A14 1.69384 0.00006 0.00000 0.00054 0.00054 1.69437 A15 1.98627 -0.00001 0.00000 0.00025 0.00025 1.98651 A16 1.00827 0.00001 0.00000 -0.00049 -0.00049 1.00778 A17 1.69384 0.00006 0.00000 0.00054 0.00054 1.69437 A18 2.45598 -0.00007 0.00000 -0.00164 -0.00164 2.45433 A19 2.07360 0.00005 0.00000 0.00114 0.00114 2.07474 A20 2.07716 -0.00003 0.00000 -0.00008 -0.00008 2.07707 A21 1.98627 -0.00001 0.00000 0.00025 0.00025 1.98651 A22 2.10205 0.00009 0.00000 0.00109 0.00109 2.10314 A23 2.06304 -0.00004 0.00000 -0.00021 -0.00022 2.06283 A24 2.06304 -0.00004 0.00000 -0.00021 -0.00022 2.06283 A25 1.00827 0.00001 0.00000 -0.00049 -0.00049 1.00778 A26 1.69384 0.00006 0.00000 0.00054 0.00054 1.69437 A27 2.45598 -0.00007 0.00000 -0.00164 -0.00164 2.45433 A28 2.07360 0.00005 0.00000 0.00114 0.00114 2.07474 A29 2.07716 -0.00003 0.00000 -0.00008 -0.00008 2.07707 A30 1.98627 -0.00001 0.00000 0.00025 0.00025 1.98651 D1 0.76173 0.00008 0.00000 0.00143 0.00143 0.76316 D2 -2.02338 0.00002 0.00000 -0.00058 -0.00058 -2.02396 D3 3.10326 0.00001 0.00000 -0.00058 -0.00058 3.10268 D4 0.31816 -0.00004 0.00000 -0.00259 -0.00259 0.31556 D5 -0.62691 0.00003 0.00000 0.00188 0.00188 -0.62503 D6 2.87116 -0.00002 0.00000 -0.00013 -0.00013 2.87103 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05177 -0.00002 0.00000 -0.00113 -0.00113 1.05064 D9 -1.43559 0.00000 0.00000 0.00007 0.00007 -1.43552 D10 1.43559 0.00000 0.00000 -0.00007 -0.00007 1.43552 D11 -0.65423 -0.00002 0.00000 -0.00120 -0.00120 -0.65543 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.05177 0.00002 0.00000 0.00113 0.00113 -1.05064 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65423 0.00002 0.00000 0.00120 0.00120 0.65543 D16 -0.76173 -0.00008 0.00000 -0.00143 -0.00143 -0.76316 D17 -3.10326 -0.00001 0.00000 0.00058 0.00058 -3.10268 D18 0.62691 -0.00003 0.00000 -0.00188 -0.00188 0.62503 D19 2.02338 -0.00002 0.00000 0.00058 0.00058 2.02396 D20 -0.31816 0.00004 0.00000 0.00259 0.00259 -0.31556 D21 -2.87116 0.00002 0.00000 0.00013 0.00013 -2.87103 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05177 0.00002 0.00000 0.00113 0.00113 -1.05064 D24 1.43559 0.00000 0.00000 -0.00007 -0.00007 1.43552 D25 -1.43559 0.00000 0.00000 0.00007 0.00007 -1.43552 D26 0.65423 0.00002 0.00000 0.00120 0.00120 0.65543 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05177 -0.00002 0.00000 -0.00113 -0.00113 1.05064 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65423 -0.00002 0.00000 -0.00120 -0.00120 -0.65543 D31 0.76173 0.00008 0.00000 0.00143 0.00143 0.76316 D32 -2.02338 0.00002 0.00000 -0.00058 -0.00058 -2.02396 D33 -0.62691 0.00003 0.00000 0.00188 0.00188 -0.62503 D34 2.87116 -0.00002 0.00000 -0.00013 -0.00013 2.87103 D35 3.10326 0.00001 0.00000 -0.00058 -0.00058 3.10268 D36 0.31816 -0.00004 0.00000 -0.00259 -0.00259 0.31556 D37 -0.76173 -0.00008 0.00000 -0.00143 -0.00143 -0.76316 D38 0.62691 -0.00003 0.00000 -0.00188 -0.00188 0.62503 D39 -3.10326 -0.00001 0.00000 0.00058 0.00058 -3.10268 D40 2.02338 -0.00002 0.00000 0.00058 0.00058 2.02396 D41 -2.87116 0.00002 0.00000 0.00013 0.00013 -2.87103 D42 -0.31816 0.00004 0.00000 0.00259 0.00259 -0.31556 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002155 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-1.518950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP79|Freq|RHF|3-21G|C6H10|RR1210|25-Oct-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,-1.5101775318,0.1115606056,-0.4245321653|C,-1.1185283281 ,-0.4714288049,0.7745788942|C,-0.1408248073,0.125443385,1.5613269473|C ,0.1408248074,-0.125443385,-1.5613269474|C,1.1185283281,0.4714288049,- 0.7745788943|C,1.5101775319,-0.1115606056,0.4245321652|H,-2.2434393598 ,-0.3884658964,-1.0329522597|H,-1.319747944,-1.5181043117,0.9206473603 |H,1.319747944,1.5181043117,-0.9206473603|H,1.5497523479,-1.1830497451 ,0.4905904997|H,2.2434393598,0.3884658964,1.0329522596|H,-1.5497523479 ,1.1830497451,-0.4905904998|H,0.1704191936,-0.3639937023,2.4676673535| 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 14:04:22 2012.