Entering Link 1 = C:\G09W\l1.exe PID= 3548. 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 27-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Boat\boat_input_me anttowork.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 1.07482 2.32465 -1.38652 C 1.3193 1.27666 -0.62872 C 0.49382 0.01376 -0.61323 C -0.48502 -0.00698 0.59248 C -0.3517 1.24124 1.42957 C -1.16111 2.27726 1.36763 H 1.68621 3.20606 -1.34893 H 2.15196 1.29494 0.05402 H 0.48727 1.25966 2.10454 H -2.00873 2.29549 0.70725 H -1.01345 3.14885 1.97643 H 0.25404 2.34344 -2.07998 H 1.14343 -0.85286 -0.54053 H -0.06948 -0.07214 -1.53626 H -1.50258 -0.10251 0.22899 H -0.26572 -0.88272 1.19523 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.66068 -0.07312 0.42221 C -0.78222 1.02763 1.44696 C -1.7122 1.95899 1.44227 C 0.76845 2.7165 -0.97837 C 1.07168 1.59375 -0.36208 C 0.4253 0.2585 -0.6375 H -0.38937 -1.00459 0.90911 H -0.02711 1.03197 2.21481 H 1.81978 1.59595 0.41259 H -0.02357 0.2607 -1.62501 H 1.17402 -0.52718 -0.61645 H -1.61352 -0.22483 -0.07353 H -1.74578 2.72994 2.18835 H -2.48224 1.98715 0.69318 H 0.0282 2.75376 -1.75653 H 1.24936 3.64456 -0.73434 Iteration 1 RMS(Cart)= 0.09825572 RMS(Int)= 0.65287998 Iteration 2 RMS(Cart)= 0.05929829 RMS(Int)= 0.64224925 Iteration 3 RMS(Cart)= 0.05474598 RMS(Int)= 0.63642632 Iteration 4 RMS(Cart)= 0.05022716 RMS(Int)= 0.63471564 Iteration 5 RMS(Cart)= 0.04373972 RMS(Int)= 0.63653621 Iteration 6 RMS(Cart)= 0.03904056 RMS(Int)= 0.64022421 Iteration 7 RMS(Cart)= 0.03641439 RMS(Int)= 0.64328426 Iteration 8 RMS(Cart)= 0.02246143 RMS(Int)= 0.64589852 Iteration 9 RMS(Cart)= 0.00199948 RMS(Int)= 0.64696118 Iteration 10 RMS(Cart)= 0.00068589 RMS(Int)= 0.64735248 Iteration 11 RMS(Cart)= 0.00026595 RMS(Int)= 0.64749577 Iteration 12 RMS(Cart)= 0.00010600 RMS(Int)= 0.64754847 Iteration 13 RMS(Cart)= 0.00004414 RMS(Int)= 0.64756797 Iteration 14 RMS(Cart)= 0.00001923 RMS(Int)= 0.64757525 Iteration 15 RMS(Cart)= 0.00000871 RMS(Int)= 0.64757799 Iteration 16 RMS(Cart)= 0.00000407 RMS(Int)= 0.64757904 Iteration 17 RMS(Cart)= 0.00000194 RMS(Int)= 0.64757945 Iteration 18 RMS(Cart)= 0.00000093 RMS(Int)= 0.64757961 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.64757968 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.64757970 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.64757972 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.64757972 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64757972 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64757972 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64757972 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64757972 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64757972 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6693 0.1820 0.1821 1.0003 2 6.7044 4.8501 -1.8847 -1.8543 0.9839 3 2.0284 2.0398 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8513 2.6688 -0.1820 -0.1824 1.0022 6 2.0351 2.0351 0.0000 0.0000 7 2.9351 4.7894 1.8847 1.8543 0.9839 8 2.0513 2.0398 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8513 2.6688 -0.1820 -0.1824 1.0022 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0513 2.0398 -0.0115 -0.0115 1.0000 13 2.4872 2.6693 0.1820 0.1821 1.0003 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0398 0.0115 0.0115 1.0000 17 1.2233 1.5727 0.3600 0.3494 0.9707 18 2.1269 2.0721 -0.1038 -0.0548 0.5276 19 2.1262 2.1105 -0.1034 -0.0157 0.1520 20 1.9207 1.8084 -0.0150 -0.1123 7.5037 21 1.5906 1.7360 0.1594 0.1453 0.9117 22 2.0300 2.0095 -0.0749 -0.0205 0.2739 23 2.1782 2.1778 0.0000 -0.0004 24 2.0888 2.0534 -0.0363 -0.0354 0.9732 25 2.0161 2.0519 0.0363 0.0359 0.9865 26 1.9433 1.5841 -0.3600 -0.3592 0.9977 27 1.9193 2.0471 0.1038 0.1278 1.2312 28 1.9195 2.0878 0.1034 0.1683 1.6284 29 1.8907 1.9923 0.0150 0.1016 6.7898 30 1.9095 1.7316 -0.1594 -0.1778 1.1154 31 1.8802 1.9546 0.0749 0.0743 0.9924 32 1.9433 1.5841 -0.3600 -0.3592 0.9977 33 1.9095 1.7316 -0.1594 -0.1778 1.1154 34 1.8907 1.9923 0.0150 0.1016 6.7899 35 1.9195 2.0878 0.1034 0.1683 1.6284 36 1.9193 2.0471 0.1038 0.1278 1.2312 37 1.8802 1.9546 0.0749 0.0743 0.9924 38 2.1782 2.1778 0.0000 -0.0004 39 2.0161 2.0519 0.0363 0.0359 0.9865 40 2.0888 2.0534 -0.0363 -0.0354 0.9732 41 1.2233 1.5727 0.3600 0.3494 0.9707 42 1.5906 1.7360 0.1594 0.1453 0.9117 43 1.9207 1.8084 -0.0150 -0.1123 7.5037 44 2.1262 2.1105 -0.1034 -0.0157 0.1520 45 2.1269 2.0721 -0.1038 -0.0548 0.5276 46 2.0300 2.0095 -0.0749 -0.0205 0.2739 47 1.3493 1.5532 0.1980 0.2039 1.0298 48 -1.7729 -1.5763 0.1976 0.1966 0.9945 49 3.1257 -2.8863 -2.7839 -6.0120 2.1596 50 0.0035 0.2673 0.3574 0.2638 0.7382 51 -0.0202 -0.2116 -0.1770 -0.1915 1.0817 52 3.1408 2.9420 -0.1774 -0.1988 1.1209 53 0.0000 0.0000 0.0000 0.0000 54 -2.1577 -2.1192 0.0162 0.0385 2.3787 55 2.0550 2.0886 0.0288 0.0336 1.1660 56 -2.0550 -2.0886 -0.0288 -0.0336 1.1660 57 2.0705 2.0754 -0.0126 0.0049 -0.3860 58 0.0000 0.0000 0.0000 0.0000 59 2.1577 2.1192 -0.0162 -0.0385 2.3787 60 0.0000 0.0000 0.0000 0.0000 61 -2.0705 -2.0754 0.0126 -0.0049 -0.3860 62 -1.7453 -1.5592 0.1980 0.1862 0.9402 63 2.4420 2.6670 -2.7839 0.2249 -0.0808 64 0.3742 0.2046 -0.1770 -0.1695 0.9577 65 1.3776 1.5704 0.1976 0.1928 0.9755 66 -0.7182 -0.4867 0.3574 0.2316 0.6480 67 -2.7861 -2.9490 -0.1774 -0.1629 0.9184 68 0.0000 0.0000 0.0000 0.0000 69 2.1253 2.0978 0.0162 -0.0275 -1.6993 70 -2.1126 -2.1042 0.0288 0.0084 0.2912 71 2.1126 2.1042 -0.0288 -0.0084 0.2912 72 -2.0452 -2.0811 -0.0126 -0.0359 2.8388 73 0.0000 0.0000 0.0000 0.0000 74 -2.1253 -2.0978 -0.0162 0.0275 -1.6993 75 0.0000 0.0000 0.0000 0.0000 76 2.0452 2.0811 0.0126 0.0359 2.8388 77 1.7453 1.5592 -0.1980 -0.1862 0.9402 78 -1.3776 -1.5704 -0.1976 -0.1928 0.9755 79 -0.3742 -0.2046 0.1770 0.1695 0.9577 80 2.7861 2.9490 0.1774 0.1629 0.9184 81 -2.4420 -2.6670 2.7839 -0.2249 -0.0808 82 0.7182 0.4867 -0.3574 -0.2316 0.6480 83 -1.3493 -1.5532 -0.1980 -0.2039 1.0298 84 0.0202 0.2116 0.1770 0.1915 1.0817 85 -3.1257 2.8863 2.7839 6.0120 2.1596 86 1.7729 1.5763 -0.1976 -0.1966 0.9945 87 -3.1408 -2.9420 0.1774 0.1988 1.1209 88 -0.0035 -0.2673 -0.3574 -0.2638 0.7382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3162 1.5088 estimate D2E/DX2 ! ! R2 R(1,6) 2.5666 3.5478 1.5532 estimate D2E/DX2 ! ! R3 R(1,7) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.4123 1.5088 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.5344 1.5532 3.5478 estimate D2E/DX2 ! ! R8 R(3,13) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4123 1.5088 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4125 1.3162 1.5088 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R16 R(6,11) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,6) 90.1117 70.091 111.3427 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.725 121.8623 109.9689 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.9242 121.8246 109.9779 estimate D2E/DX2 ! ! A4 A(6,1,7) 103.6126 110.0452 108.3307 estimate D2E/DX2 ! ! A5 A(6,1,12) 99.4632 91.1357 109.4043 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.1371 116.3127 107.7302 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.7793 124.8019 124.8019 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6506 119.6774 115.5122 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5667 115.5122 119.6774 estimate D2E/DX2 ! ! A10 A(2,3,4) 90.7633 111.3427 70.091 estimate D2E/DX2 ! ! A11 A(2,3,13) 117.2904 109.9689 121.8623 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.6235 109.9779 121.8246 estimate D2E/DX2 ! ! A13 A(4,3,13) 114.1513 108.3307 110.0452 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.2155 109.4043 91.1357 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.9889 107.7302 116.3127 estimate D2E/DX2 ! ! A16 A(3,4,5) 90.7633 111.3427 70.091 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.2155 109.4043 91.1357 estimate D2E/DX2 ! ! A18 A(3,4,16) 114.1513 108.3307 110.0452 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.6235 109.9779 121.8246 estimate D2E/DX2 ! ! A20 A(5,4,16) 117.2904 109.9689 121.8623 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.9889 107.7302 116.3127 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.7793 124.8019 124.8019 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5667 115.5122 119.6774 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6506 119.6774 115.5122 estimate D2E/DX2 ! ! A25 A(1,6,5) 90.1117 70.091 111.3427 estimate D2E/DX2 ! ! A26 A(1,6,10) 99.4632 91.1357 109.4043 estimate D2E/DX2 ! ! A27 A(1,6,11) 103.6126 110.0452 108.3307 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.9242 121.8246 109.9779 estimate D2E/DX2 ! ! A29 A(5,6,11) 118.725 121.8623 109.9689 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.1371 116.3127 107.7302 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 88.9931 77.3107 100.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -90.3164 -101.578 -78.9302 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -165.3752 179.0888 -139.9183 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 15.3153 0.2001 41.1515 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -12.1247 -1.1545 -21.4383 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 168.5659 179.9568 159.6315 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -121.4208 -123.626 -121.7719 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 119.6678 117.7422 121.045 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -119.6678 -117.7422 -121.045 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 118.9114 118.6318 117.1831 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 121.4208 123.626 121.7719 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -118.9114 -118.6318 -117.1831 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -89.3339 -100.0 -77.3107 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 152.8065 139.9183 -179.0888 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 11.7252 21.4383 1.1545 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 89.9761 78.9302 101.578 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -27.8835 -41.1515 -0.2001 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -168.9648 -159.6315 -179.9568 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1965 121.7719 123.626 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -120.5641 -121.045 -117.7422 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 120.5641 121.045 117.7422 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -119.2394 -117.1831 -118.6318 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.1965 -121.7719 -123.626 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 119.2394 117.1831 118.6318 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 89.3339 100.0 77.3107 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -89.9761 -78.9302 -101.578 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -11.7252 -21.4383 -1.1545 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 168.9648 159.6315 179.9568 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -152.8065 -139.9183 179.0888 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 27.8835 41.1515 0.2001 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -88.9931 -77.3107 -100.0 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 12.1247 1.1545 21.4383 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 165.3752 -179.0888 139.9183 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 90.3164 101.578 78.9302 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -168.5659 -179.9568 -159.6315 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -15.3153 -0.2001 -41.1515 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739928 2.425482 -1.024651 2 6 0 1.297532 1.200293 -0.596591 3 6 0 0.826462 -0.075690 -0.976738 4 6 0 -0.770803 -0.109538 0.990729 5 6 0 -0.323448 1.165943 1.400088 6 6 0 -0.877582 2.391206 0.967754 7 1 0 1.305801 3.332748 -0.876905 8 1 0 2.136597 1.241393 0.077261 9 1 0 0.507750 1.206876 2.083630 10 1 0 -1.816226 2.418337 0.434867 11 1 0 -0.631927 3.291686 1.509937 12 1 0 0.025038 2.457355 -1.833151 13 1 0 1.539868 -0.885758 -0.980419 14 1 0 0.111685 -0.162824 -1.781262 15 1 0 -1.703529 -0.201290 0.454669 16 1 0 -0.614072 -0.931402 1.672745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412531 0.000000 3 C 2.503127 1.412286 0.000000 4 C 3.573568 2.917747 2.534428 0.000000 5 C 2.931990 2.572058 2.917747 1.412286 0.000000 6 C 2.566553 2.931990 3.573568 2.503127 1.412531 7 H 1.079432 2.150816 3.443426 4.432795 3.540366 8 H 2.137045 1.076939 2.135902 3.333528 2.794170 9 H 3.346688 2.794170 3.333528 2.135902 1.076939 10 H 2.943496 3.499003 3.898281 2.791423 2.174517 11 H 3.009390 3.540366 4.432795 3.443426 2.150816 12 H 1.079702 2.174517 2.791423 3.898281 3.499003 13 H 3.406784 2.134868 1.079432 3.134827 3.653524 14 H 2.768841 2.160502 1.079702 2.909563 3.475047 15 H 3.880568 3.475047 2.909563 1.079702 2.160502 16 H 4.514193 3.653524 3.134827 1.079432 2.134868 6 7 8 9 10 6 C 0.000000 7 H 3.009391 0.000000 8 H 3.346688 2.444263 0.000000 9 H 2.137045 3.731084 2.584541 0.000000 10 H 1.079702 3.507698 4.139793 3.096275 0.000000 11 H 1.079432 3.074653 3.731084 2.444263 1.822382 12 H 2.943496 1.822382 3.096275 4.139793 2.921588 13 H 4.514193 4.226263 2.449397 3.851336 4.917666 14 H 3.880568 3.802999 3.086455 4.119507 3.910301 15 H 2.768841 4.828932 4.119507 3.086455 2.622125 16 H 3.406784 5.326313 3.851336 2.449397 3.768059 11 12 13 14 15 11 H 0.000000 12 H 3.507698 0.000000 13 H 5.326313 3.768059 0.000000 14 H 4.828932 2.622125 1.789886 0.000000 15 H 3.802999 3.910301 3.612146 2.880255 0.000000 16 H 4.226263 4.917666 3.417721 3.612146 1.789886 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400655 1.199557 1.283276 2 6 0 -0.400655 -0.212972 1.286029 3 6 0 0.759154 -1.018603 1.267214 4 6 0 0.759154 -1.018603 -1.267214 5 6 0 -0.400655 -0.212972 -1.286029 6 6 0 -0.400655 1.199557 -1.283276 7 1 0 -1.312238 1.718835 1.537326 8 1 0 -1.354587 -0.712744 1.292270 9 1 0 -1.354587 -0.712744 -1.292270 10 1 0 0.508182 1.754767 -1.460794 11 1 0 -1.312238 1.718835 -1.537326 12 1 0 0.508182 1.754767 1.460794 13 1 0 0.686664 -2.000879 1.708861 14 1 0 1.724919 -0.567874 1.440127 15 1 0 1.724919 -0.567874 -1.440127 16 1 0 0.686664 -2.000879 -1.708861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2612396 3.1831465 2.1027755 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8958576354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.549238822 A.U. after 12 cycles Convg = 0.8404D-08 -V/T = 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17629 -11.17588 -11.17539 -11.17516 -11.16853 Alpha occ. eigenvalues -- -11.16734 -1.06613 -1.03192 -0.91703 -0.88764 Alpha occ. eigenvalues -- -0.76293 -0.73704 -0.64480 -0.62490 -0.59446 Alpha occ. eigenvalues -- -0.57664 -0.52853 -0.51113 -0.50543 -0.48641 Alpha occ. eigenvalues -- -0.46731 -0.29866 -0.26135 Alpha virt. eigenvalues -- 0.09064 0.15240 0.27293 0.29429 0.29935 Alpha virt. eigenvalues -- 0.32285 0.32376 0.35147 0.36017 0.36448 Alpha virt. eigenvalues -- 0.37037 0.39603 0.42007 0.50108 0.55904 Alpha virt. eigenvalues -- 0.56167 0.61033 0.81957 0.86623 0.97329 Alpha virt. eigenvalues -- 0.97453 1.00347 1.00786 1.02188 1.02949 Alpha virt. eigenvalues -- 1.04744 1.05888 1.11984 1.14118 1.16967 Alpha virt. eigenvalues -- 1.23880 1.25927 1.26640 1.28272 1.31571 Alpha virt. eigenvalues -- 1.35393 1.35728 1.36264 1.36449 1.39141 Alpha virt. eigenvalues -- 1.43578 1.44764 1.46802 1.59299 1.69130 Alpha virt. eigenvalues -- 1.77114 1.85601 1.95289 2.02501 2.33588 Alpha virt. eigenvalues -- 2.66188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244724 0.459151 -0.082462 -0.005372 -0.020386 0.058862 2 C 0.459151 5.319119 0.430185 -0.021057 -0.114845 -0.020386 3 C -0.082462 0.430185 5.240117 0.092198 -0.021057 -0.005372 4 C -0.005372 -0.021057 0.092198 5.240117 0.430185 -0.082462 5 C -0.020386 -0.114845 -0.021057 0.430185 5.319119 0.459151 6 C 0.058862 -0.020386 -0.005372 -0.082462 0.459151 5.244724 7 H 0.388018 -0.047562 0.002336 -0.000008 0.000221 -0.000398 8 H -0.040684 0.401656 -0.040365 0.000107 -0.000186 0.000452 9 H 0.000452 -0.000186 0.000107 -0.040365 0.401656 -0.040684 10 H -0.001597 0.000115 0.000033 0.000036 -0.047533 0.391282 11 H -0.000398 0.000221 -0.000008 0.002336 -0.047562 0.388018 12 H 0.391282 -0.047533 0.000036 0.000033 0.000115 -0.001597 13 H 0.002529 -0.049322 0.387500 -0.001100 0.000076 0.000008 14 H -0.000239 -0.050710 0.390703 -0.002717 0.000204 0.000108 15 H 0.000108 0.000204 -0.002717 0.390703 -0.050710 -0.000239 16 H 0.000008 0.000076 -0.001100 0.387500 -0.049322 0.002529 7 8 9 10 11 12 1 C 0.388018 -0.040684 0.000452 -0.001597 -0.000398 0.391282 2 C -0.047562 0.401656 -0.000186 0.000115 0.000221 -0.047533 3 C 0.002336 -0.040365 0.000107 0.000033 -0.000008 0.000036 4 C -0.000008 0.000107 -0.040365 0.000036 0.002336 0.000033 5 C 0.000221 -0.000186 0.401656 -0.047533 -0.047562 0.000115 6 C -0.000398 0.000452 -0.040684 0.391282 0.388018 -0.001597 7 H 0.475338 -0.001494 -0.000008 -0.000035 0.000077 -0.025315 8 H -0.001494 0.459896 0.000696 0.000011 -0.000008 0.001876 9 H -0.000008 0.000696 0.459896 0.001876 -0.001494 0.000011 10 H -0.000035 0.000011 0.001876 0.471541 -0.025315 0.000187 11 H 0.000077 -0.000008 -0.001494 -0.025315 0.475338 -0.000035 12 H -0.025315 0.001876 0.000011 0.000187 -0.000035 0.471541 13 H -0.000059 -0.002171 -0.000002 0.000000 0.000000 -0.000008 14 H 0.000013 0.002115 0.000011 0.000010 0.000000 0.001494 15 H 0.000000 0.000011 0.002115 0.001494 0.000013 0.000010 16 H 0.000000 -0.000002 -0.002171 -0.000008 -0.000059 0.000000 13 14 15 16 1 C 0.002529 -0.000239 0.000108 0.000008 2 C -0.049322 -0.050710 0.000204 0.000076 3 C 0.387500 0.390703 -0.002717 -0.001100 4 C -0.001100 -0.002717 0.390703 0.387500 5 C 0.000076 0.000204 -0.050710 -0.049322 6 C 0.000008 0.000108 -0.000239 0.002529 7 H -0.000059 0.000013 0.000000 0.000000 8 H -0.002171 0.002115 0.000011 -0.000002 9 H -0.000002 0.000011 0.002115 -0.002171 10 H 0.000000 0.000010 0.001494 -0.000008 11 H 0.000000 0.000000 0.000013 -0.000059 12 H -0.000008 0.001494 0.000010 0.000000 13 H 0.487243 -0.029770 -0.000016 0.000018 14 H -0.029770 0.485267 0.000211 -0.000016 15 H -0.000016 0.000211 0.485267 -0.029770 16 H 0.000018 -0.000016 -0.029770 0.487243 Mulliken atomic charges: 1 1 C -0.393998 2 C -0.259127 3 C -0.390134 4 C -0.390134 5 C -0.259127 6 C -0.393998 7 H 0.208874 8 H 0.218089 9 H 0.218089 10 H 0.207904 11 H 0.208874 12 H 0.207904 13 H 0.205074 14 H 0.203316 15 H 0.203316 16 H 0.205074 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022780 2 C -0.041037 3 C 0.018257 4 C 0.018257 5 C -0.041037 6 C 0.022780 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 651.1421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1415 Y= 0.1842 Z= 0.0000 Tot= 0.2323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1787 YY= -36.9174 ZZ= -41.4500 XY= 0.4590 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0033 YY= 1.2647 ZZ= -3.2680 XY= 0.4590 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8703 YYY= 0.7868 ZZZ= 0.0000 XYY= -0.8457 XXY= 1.5306 XXZ= 0.0000 XZZ= 1.9336 YZZ= -1.1603 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.2278 YYYY= -284.0080 ZZZZ= -498.7766 XXXY= 49.7428 XXXZ= 0.0000 YYYX= 49.1665 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.5493 XXZZ= -93.2624 YYZZ= -108.8424 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.8623 N-N= 2.188958576354D+02 E-N=-9.756127727853D+02 KE= 2.306043826786D+02 Symmetry A' KE= 1.153487853626D+02 Symmetry A" KE= 1.152555973159D+02 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 0.017420071 -0.038816306 0.017495916 2 6 -0.007636888 0.014144236 -0.056510072 3 6 0.006958912 0.028831928 0.007446476 4 6 0.008231874 0.028858904 0.005878476 5 6 -0.057102737 0.013096007 0.004420603 6 6 0.021354970 -0.038732922 0.012649015 7 1 -0.007274552 -0.002300173 0.007420818 8 1 -0.002344494 0.000188988 -0.000542944 9 1 -0.001016538 0.000217129 -0.002178684 10 1 0.007574428 -0.002910155 -0.003016392 11 1 0.005804029 -0.002023026 -0.008689019 12 1 -0.001344992 -0.003099166 0.007970304 13 1 -0.008177716 -0.003194568 0.016582868 14 1 -0.003679294 0.004116243 0.007624521 15 1 0.006634626 0.004334804 -0.005079882 16 1 0.014598301 -0.002711922 -0.011472005 ------------------------------------------------------------------- Cartesian Forces: Max 0.057102737 RMS 0.017245686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051791984 RMS 0.010899584 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 --- 0.00635 0.01744 0.01925 0.01925 0.03330 Eigenvalues --- 0.03397 0.03518 0.05038 0.05075 0.05252 Eigenvalues --- 0.05796 0.06154 0.06184 0.06366 0.06723 Eigenvalues --- 0.06782 0.07594 0.07866 0.07938 0.08146 Eigenvalues --- 0.08482 0.09846 0.11018 0.12978 0.15993 Eigenvalues --- 0.15999 0.17852 0.21999 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36061 0.36063 0.36063 Eigenvalues --- 0.36063 0.36367 0.36367 0.39657 0.41507 Eigenvalues --- 0.43080 0.436251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D15 D11 D30 1 0.22496 0.22299 0.21956 0.21956 0.21882 D26 D12 D27 D23 D28 1 0.21882 0.21614 0.21269 0.20958 0.20958 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05913 -0.05913 0.00627 0.05075 2 R2 -0.61403 0.61403 0.00000 0.01744 3 R3 0.00372 -0.00372 0.00054 0.01925 4 R4 0.00309 -0.00309 0.00000 0.01925 5 R5 -0.05910 0.05910 -0.00334 0.03330 6 R6 0.00000 0.00000 0.00000 0.03397 7 R7 0.61403 -0.61403 -0.01269 0.03518 8 R8 -0.00372 0.00372 0.00000 0.05038 9 R9 -0.00309 0.00309 0.00000 0.00635 10 R10 -0.05910 0.05910 0.00152 0.05252 11 R11 -0.00309 0.00309 0.00000 0.05796 12 R12 -0.00372 0.00372 0.00000 0.06154 13 R13 0.05913 -0.05913 -0.01300 0.06184 14 R14 0.00000 0.00000 0.00339 0.06366 15 R15 0.00309 -0.00309 0.00000 0.06723 16 R16 0.00372 -0.00372 0.00026 0.06782 17 A1 0.11494 -0.11494 0.00000 0.07594 18 A2 -0.02394 0.02394 -0.00014 0.07866 19 A3 -0.02966 0.02966 0.00000 0.07938 20 A4 -0.00642 0.00642 0.01126 0.08146 21 A5 0.04630 -0.04630 -0.00990 0.08482 22 A6 -0.01721 0.01721 0.00000 0.09846 23 A7 0.00006 -0.00006 -0.00865 0.11018 24 A8 -0.01177 0.01177 0.00000 0.12978 25 A9 0.01172 -0.01172 0.00034 0.15993 26 A10 -0.11479 0.11479 0.00000 0.15999 27 A11 0.04097 -0.04097 0.00000 0.17852 28 A12 0.03482 -0.03482 -0.00083 0.21999 29 A13 0.00531 -0.00531 0.00085 0.36029 30 A14 -0.04849 0.04849 0.00000 0.36030 31 A15 0.02724 -0.02724 -0.00437 0.36030 32 A16 -0.11479 0.11479 0.00000 0.36030 33 A17 -0.04849 0.04849 0.00081 0.36061 34 A18 0.00531 -0.00531 0.00000 0.36063 35 A19 0.03482 -0.03482 -0.00390 0.36063 36 A20 0.04097 -0.04097 0.00000 0.36063 37 A21 0.02724 -0.02724 -0.00152 0.36367 38 A22 0.00006 -0.00006 -0.00009 0.36367 39 A23 0.01172 -0.01172 0.00000 0.39657 40 A24 -0.01177 0.01177 0.00000 0.41507 41 A25 0.11494 -0.11494 -0.01018 0.43080 42 A26 0.04630 -0.04630 -0.04250 0.43625 43 A27 -0.00642 0.00642 0.000001000.00000 44 A28 -0.02966 0.02966 0.000001000.00000 45 A29 -0.02394 0.02394 0.000001000.00000 46 A30 -0.01721 0.01721 0.000001000.00000 47 D1 0.05993 -0.05993 0.000001000.00000 48 D2 0.05964 -0.05964 0.000001000.00000 49 D3 0.11429 -0.11429 0.000001000.00000 50 D4 0.11400 -0.11400 0.000001000.00000 51 D5 -0.06100 0.06100 0.000001000.00000 52 D6 -0.06129 0.06129 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00282 -0.00282 0.000001000.00000 55 D9 0.00640 -0.00640 0.000001000.00000 56 D10 -0.00640 0.00640 0.000001000.00000 57 D11 -0.00358 0.00358 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00282 0.00282 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00358 -0.00358 0.000001000.00000 62 D16 0.06022 -0.06022 0.000001000.00000 63 D17 0.11006 -0.11006 0.000001000.00000 64 D18 -0.05836 0.05836 0.000001000.00000 65 D19 0.06036 -0.06036 0.000001000.00000 66 D20 0.11020 -0.11020 0.000001000.00000 67 D21 -0.05822 0.05822 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00772 -0.00772 0.000001000.00000 70 D24 0.01285 -0.01285 0.000001000.00000 71 D25 -0.01285 0.01285 0.000001000.00000 72 D26 -0.00513 0.00513 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00772 0.00772 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00513 -0.00513 0.000001000.00000 77 D31 -0.06022 0.06022 0.000001000.00000 78 D32 -0.06036 0.06036 0.000001000.00000 79 D33 0.05836 -0.05836 0.000001000.00000 80 D34 0.05822 -0.05822 0.000001000.00000 81 D35 -0.11006 0.11006 0.000001000.00000 82 D36 -0.11020 0.11020 0.000001000.00000 83 D37 -0.05993 0.05993 0.000001000.00000 84 D38 0.06100 -0.06100 0.000001000.00000 85 D39 -0.11429 0.11429 0.000001000.00000 86 D40 -0.05964 0.05964 0.000001000.00000 87 D41 0.06129 -0.06129 0.000001000.00000 88 D42 -0.11400 0.11400 0.000001000.00000 RFO step: Lambda0=5.151254486D-02 Lambda=-1.33019777D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.040 Iteration 1 RMS(Cart)= 0.03386199 RMS(Int)= 0.00064090 Iteration 2 RMS(Cart)= 0.00084417 RMS(Int)= 0.00024334 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00024334 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66930 -0.05179 0.00000 0.01707 0.01707 2.68636 R2 4.85008 -0.00016 0.00000 -0.20260 -0.20257 4.64751 R3 2.03983 -0.00473 0.00000 0.00097 0.00097 2.04080 R4 2.04034 -0.00517 0.00000 0.00074 0.00074 2.04108 R5 2.66883 -0.03389 0.00000 -0.02085 -0.02085 2.64798 R6 2.03512 -0.00216 0.00000 -0.00011 -0.00011 2.03500 R7 4.78938 -0.00948 0.00000 0.19849 0.19846 4.98784 R8 2.03983 -0.00306 0.00000 -0.00138 -0.00138 2.03845 R9 2.04034 -0.00358 0.00000 -0.00120 -0.00120 2.03914 R10 2.66883 -0.03389 0.00000 -0.02085 -0.02085 2.64798 R11 2.04034 -0.00358 0.00000 -0.00120 -0.00120 2.03914 R12 2.03983 -0.00306 0.00000 -0.00138 -0.00138 2.03845 R13 2.66930 -0.05179 0.00000 0.01707 0.01707 2.68636 R14 2.03512 -0.00216 0.00000 -0.00011 -0.00011 2.03500 R15 2.04034 -0.00517 0.00000 0.00074 0.00074 2.04108 R16 2.03983 -0.00473 0.00000 0.00097 0.00097 2.04080 A1 1.57274 0.00498 0.00000 0.03930 0.03934 1.61208 A2 2.07214 0.00139 0.00000 -0.00747 -0.00786 2.06428 A3 2.11053 -0.00166 0.00000 -0.01005 -0.01085 2.09967 A4 1.80838 -0.00276 0.00000 -0.00323 -0.00316 1.80522 A5 1.73596 -0.00919 0.00000 0.01356 0.01374 1.74970 A6 2.00952 0.00325 0.00000 -0.00521 -0.00551 2.00401 A7 2.17781 -0.00083 0.00000 -0.00003 -0.00003 2.17778 A8 2.05339 0.00007 0.00000 -0.00388 -0.00389 2.04950 A9 2.05193 0.00066 0.00000 0.00388 0.00388 2.05580 A10 1.58412 0.00686 0.00000 -0.03572 -0.03571 1.54841 A11 2.04710 0.00258 0.00000 0.01406 0.01363 2.06073 A12 2.08782 -0.00227 0.00000 0.01119 0.01034 2.09817 A13 1.99232 -0.00918 0.00000 -0.00084 -0.00067 1.99165 A14 1.73164 -0.00940 0.00000 -0.01755 -0.01736 1.71428 A15 1.95457 0.00655 0.00000 0.00992 0.00952 1.96409 A16 1.58412 0.00686 0.00000 -0.03572 -0.03571 1.54841 A17 1.73164 -0.00940 0.00000 -0.01755 -0.01736 1.71428 A18 1.99232 -0.00918 0.00000 -0.00084 -0.00067 1.99165 A19 2.08782 -0.00227 0.00000 0.01119 0.01034 2.09817 A20 2.04710 0.00258 0.00000 0.01406 0.01363 2.06073 A21 1.95457 0.00655 0.00000 0.00992 0.00952 1.96409 A22 2.17781 -0.00083 0.00000 -0.00003 -0.00003 2.17778 A23 2.05193 0.00066 0.00000 0.00388 0.00388 2.05580 A24 2.05339 0.00007 0.00000 -0.00388 -0.00389 2.04950 A25 1.57274 0.00498 0.00000 0.03930 0.03934 1.61208 A26 1.73596 -0.00919 0.00000 0.01356 0.01374 1.74970 A27 1.80838 -0.00276 0.00000 -0.00323 -0.00316 1.80522 A28 2.11053 -0.00166 0.00000 -0.01005 -0.01085 2.09967 A29 2.07214 0.00139 0.00000 -0.00747 -0.00786 2.06428 A30 2.00952 0.00325 0.00000 -0.00521 -0.00551 2.00401 D1 1.55322 -0.01179 0.00000 0.01620 0.01616 1.56938 D2 -1.57632 -0.00170 0.00000 0.01970 0.01967 -1.55665 D3 -2.88634 -0.01192 0.00000 0.03370 0.03360 -2.85274 D4 0.26730 -0.00182 0.00000 0.03721 0.03710 0.30441 D5 -0.21162 -0.00386 0.00000 -0.02250 -0.02232 -0.23393 D6 2.94203 0.00623 0.00000 -0.01899 -0.01881 2.92322 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11919 0.00167 0.00000 0.00111 0.00078 -2.11841 D9 2.08860 0.00245 0.00000 0.00278 0.00269 2.09128 D10 -2.08860 -0.00245 0.00000 -0.00278 -0.00269 -2.09128 D11 2.07540 -0.00077 0.00000 -0.00167 -0.00191 2.07349 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11919 -0.00167 0.00000 -0.00111 -0.00078 2.11841 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07540 0.00077 0.00000 0.00167 0.00191 -2.07349 D16 -1.55917 0.01081 0.00000 0.02304 0.02310 -1.53607 D17 2.66698 0.01667 0.00000 0.04107 0.04125 2.70823 D18 0.20464 0.00364 0.00000 -0.01667 -0.01685 0.18779 D19 1.57038 0.00071 0.00000 0.01948 0.01953 1.58991 D20 -0.48666 0.00658 0.00000 0.03751 0.03769 -0.44897 D21 -2.94899 -0.00645 0.00000 -0.02022 -0.02042 -2.96941 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09782 -0.00200 0.00000 0.00249 0.00280 2.10062 D24 -2.10424 -0.00397 0.00000 0.00321 0.00330 -2.10094 D25 2.10424 0.00397 0.00000 -0.00321 -0.00330 2.10094 D26 -2.08112 0.00197 0.00000 -0.00072 -0.00050 -2.08162 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09782 0.00200 0.00000 -0.00249 -0.00280 -2.10062 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08112 -0.00197 0.00000 0.00072 0.00050 2.08162 D31 1.55917 -0.01081 0.00000 -0.02304 -0.02310 1.53607 D32 -1.57038 -0.00071 0.00000 -0.01948 -0.01953 -1.58991 D33 -0.20464 -0.00364 0.00000 0.01667 0.01685 -0.18779 D34 2.94899 0.00645 0.00000 0.02022 0.02042 2.96941 D35 -2.66698 -0.01667 0.00000 -0.04107 -0.04125 -2.70823 D36 0.48666 -0.00658 0.00000 -0.03751 -0.03769 0.44897 D37 -1.55322 0.01179 0.00000 -0.01620 -0.01616 -1.56938 D38 0.21162 0.00386 0.00000 0.02250 0.02232 0.23393 D39 2.88634 0.01192 0.00000 -0.03370 -0.03360 2.85274 D40 1.57632 0.00170 0.00000 -0.01970 -0.01967 1.55665 D41 -2.94203 -0.00623 0.00000 0.01899 0.01881 -2.92322 D42 -0.26730 0.00182 0.00000 -0.03721 -0.03710 -0.30441 Item Value Threshold Converged? Maximum Force 0.051792 0.000450 NO RMS Force 0.010900 0.000300 NO Maximum Displacement 0.085978 0.001800 NO RMS Displacement 0.034126 0.001200 NO Predicted change in Energy= 3.703147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704603 2.424835 -0.984299 2 6 0 1.298954 1.192439 -0.598570 3 6 0 0.861058 -0.071412 -1.016221 4 6 0 -0.802394 -0.106662 1.032773 5 6 0 -0.324960 1.158027 1.401723 6 6 0 -0.845351 2.391990 0.924892 7 1 0 1.268235 3.333723 -0.834230 8 1 0 2.138340 1.235778 0.074646 9 1 0 0.505644 1.201179 2.085757 10 1 0 -1.791564 2.419799 0.404788 11 1 0 -0.597912 3.294177 1.464439 12 1 0 0.000653 2.457777 -1.802815 13 1 0 1.574421 -0.880547 -1.018688 14 1 0 0.132888 -0.159675 -1.807650 15 1 0 -1.725043 -0.199046 0.480898 16 1 0 -0.644500 -0.927568 1.714518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421563 0.000000 3 C 2.501349 1.401251 0.000000 4 C 3.570448 2.960508 2.639449 0.000000 5 C 2.891004 2.576714 2.960508 1.401251 0.000000 6 C 2.459359 2.891004 3.570448 2.501349 1.421563 7 H 1.079944 2.154431 3.434218 4.428256 3.503057 8 H 2.142621 1.076878 2.128423 3.371657 2.799112 9 H 3.310915 2.799112 3.371657 2.128423 1.076878 10 H 2.856648 3.473391 3.906635 2.784928 2.176436 11 H 2.906650 3.503057 4.428256 3.434218 2.154431 12 H 1.080093 2.176436 2.784928 3.906635 3.473391 13 H 3.418087 2.132991 1.078700 3.233673 3.690775 14 H 2.772085 2.156339 1.079065 2.990915 3.499434 15 H 3.864548 3.499434 2.990915 1.079065 2.156339 16 H 4.510244 3.690775 3.233673 1.078700 2.132991 6 7 8 9 10 6 C 0.000000 7 H 2.906650 0.000000 8 H 3.310915 2.446326 0.000000 9 H 2.142621 3.695349 2.590648 0.000000 10 H 1.080093 3.425317 4.117651 3.096426 0.000000 11 H 1.079944 2.961072 3.695349 2.446326 1.819946 12 H 2.856648 1.819946 3.096426 4.117651 2.843765 13 H 4.510244 4.229402 2.447900 3.887601 4.924269 14 H 3.864548 3.800051 3.084180 4.141194 3.905392 15 H 2.772085 4.813494 4.141194 3.084180 2.620795 16 H 3.418087 5.321021 3.887601 2.447900 3.773064 11 12 13 14 15 11 H 0.000000 12 H 3.425317 0.000000 13 H 5.321021 3.773064 0.000000 14 H 4.813494 2.620795 1.794473 0.000000 15 H 3.800051 3.905392 3.687772 2.948035 0.000000 16 H 4.229402 4.924269 3.520829 3.687772 1.794473 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200636 1.250057 1.229679 2 6 0 -0.453336 -0.010783 1.288357 3 6 0 0.200636 -1.249670 1.319724 4 6 0 0.200636 -1.249670 -1.319724 5 6 0 -0.453336 -0.010783 -1.288357 6 6 0 0.200636 1.250057 -1.229679 7 1 0 -0.367814 2.133355 1.480536 8 1 0 -1.530191 -0.011193 1.295324 9 1 0 -1.530191 -0.011193 -1.295324 10 1 0 1.260951 1.323484 -1.421882 11 1 0 -0.367814 2.133355 -1.480536 12 1 0 1.260951 1.323484 1.421882 13 1 0 -0.318139 -2.086484 1.760414 14 1 0 1.267573 -1.296784 1.474018 15 1 0 1.267573 -1.296784 -1.474018 16 1 0 -0.318139 -2.086484 -1.760414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2700248 3.1799102 2.1032534 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9975575598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.552103724 A.U. after 14 cycles Convg = 0.2407D-08 -V/T = 2.0040 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 -0.000351700 -0.025338818 0.026808041 2 6 -0.006083207 -0.009561508 -0.054425526 3 6 0.020783357 0.041362262 -0.001463025 4 6 0.002145824 0.040967315 0.021494177 5 6 -0.054344508 -0.010584211 0.005021420 6 6 0.026585498 -0.024767993 -0.006372460 7 1 -0.006284600 -0.003064886 0.005956734 8 1 -0.001886183 0.000020238 -0.000904714 9 1 -0.001273442 0.000033222 -0.001659471 10 1 0.006918254 -0.003074374 -0.001557585 11 1 0.004587879 -0.002834488 -0.007435688 12 1 -0.000049733 -0.003222032 0.007025391 13 1 -0.008504162 -0.003810670 0.017333690 14 1 -0.004421551 0.003471363 0.008042728 15 1 0.006902061 0.003711321 -0.005905387 16 1 0.015276214 -0.003306741 -0.011958325 ------------------------------------------------------------------- Cartesian Forces: Max 0.054425526 RMS 0.017354652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046645575 RMS 0.010561916 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 --- -0.07139 0.00634 0.01743 0.01924 0.01925 Eigenvalues --- 0.03325 0.03398 0.03518 0.05054 0.05242 Eigenvalues --- 0.05811 0.06127 0.06145 0.06384 0.06785 Eigenvalues --- 0.06786 0.07473 0.07721 0.07934 0.08270 Eigenvalues --- 0.08429 0.09861 0.11014 0.12989 0.15992 Eigenvalues --- 0.15998 0.17866 0.21975 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36060 0.36062 0.36063 Eigenvalues --- 0.36063 0.36367 0.36367 0.37537 0.39660 Eigenvalues --- 0.41509 0.436191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D4 D39 1 0.60996 -0.60980 -0.11948 0.11948 -0.11946 D3 D35 D17 D20 D36 1 0.11946 -0.11798 0.11798 0.11777 -0.11777 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05853 0.05853 0.01742 -0.07139 2 R2 -0.60980 -0.60980 0.00000 0.00634 3 R3 0.00370 0.00370 0.00000 0.01743 4 R4 0.00307 0.00307 -0.00020 0.01924 5 R5 -0.05853 -0.05853 0.00000 0.01925 6 R6 0.00000 0.00000 -0.00401 0.03325 7 R7 0.60996 0.60996 0.00000 0.03398 8 R8 -0.00368 -0.00368 -0.01231 0.03518 9 R9 -0.00306 -0.00306 0.00000 0.05054 10 R10 -0.05853 -0.05853 0.00014 0.05242 11 R11 -0.00306 -0.00306 0.00000 0.05811 12 R12 -0.00368 -0.00368 0.01250 0.06127 13 R13 0.05853 0.05853 0.00000 0.06145 14 R14 0.00000 0.00000 -0.00554 0.06384 15 R15 0.00307 0.00307 0.00000 0.06785 16 R16 0.00370 0.00370 -0.00220 0.06786 17 A1 0.11452 0.11452 0.00000 0.07473 18 A2 -0.02693 -0.02693 0.00356 0.07721 19 A3 -0.03508 -0.03508 0.00000 0.07934 20 A4 0.00006 0.00006 0.01108 0.08270 21 A5 0.04695 0.04695 -0.00590 0.08429 22 A6 -0.02043 -0.02043 0.00000 0.09861 23 A7 -0.00034 -0.00034 -0.00917 0.11014 24 A8 -0.01149 -0.01149 0.00000 0.12989 25 A9 0.01184 0.01184 0.00001 0.15992 26 A10 -0.11385 -0.11385 0.00000 0.15998 27 A11 0.03898 0.03898 0.00000 0.17866 28 A12 0.03027 0.03027 -0.00086 0.21975 29 A13 -0.00032 -0.00032 0.00111 0.36029 30 A14 -0.04669 -0.04669 -0.00437 0.36030 31 A15 0.02687 0.02687 0.00000 0.36030 32 A16 -0.11385 -0.11385 0.00000 0.36030 33 A17 -0.04669 -0.04669 -0.00067 0.36060 34 A18 -0.00032 -0.00032 -0.00405 0.36062 35 A19 0.03027 0.03027 0.00000 0.36063 36 A20 0.03898 0.03898 0.00000 0.36063 37 A21 0.02687 0.02687 -0.00141 0.36367 38 A22 -0.00034 -0.00034 0.00000 0.36367 39 A23 0.01184 0.01184 0.00349 0.37537 40 A24 -0.01149 -0.01149 0.00000 0.39660 41 A25 0.11452 0.11452 0.00000 0.41509 42 A26 0.04695 0.04695 -0.04138 0.43619 43 A27 0.00006 0.00006 0.000001000.00000 44 A28 -0.03508 -0.03508 0.000001000.00000 45 A29 -0.02693 -0.02693 0.000001000.00000 46 A30 -0.02043 -0.02043 0.000001000.00000 47 D1 0.05918 0.05918 0.000001000.00000 48 D2 0.05920 0.05920 0.000001000.00000 49 D3 0.11946 0.11946 0.000001000.00000 50 D4 0.11948 0.11948 0.000001000.00000 51 D5 -0.05941 -0.05941 0.000001000.00000 52 D6 -0.05939 -0.05939 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00149 0.00149 0.000001000.00000 55 D9 0.00612 0.00612 0.000001000.00000 56 D10 -0.00612 -0.00612 0.000001000.00000 57 D11 -0.00462 -0.00462 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00149 -0.00149 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00462 0.00462 0.000001000.00000 62 D16 0.06040 0.06040 0.000001000.00000 63 D17 0.11798 0.11798 0.000001000.00000 64 D18 -0.05838 -0.05838 0.000001000.00000 65 D19 0.06019 0.06019 0.000001000.00000 66 D20 0.11777 0.11777 0.000001000.00000 67 D21 -0.05860 -0.05860 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01033 0.01033 0.000001000.00000 70 D24 0.01396 0.01396 0.000001000.00000 71 D25 -0.01396 -0.01396 0.000001000.00000 72 D26 -0.00363 -0.00363 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01033 -0.01033 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00363 0.00363 0.000001000.00000 77 D31 -0.06040 -0.06040 0.000001000.00000 78 D32 -0.06019 -0.06019 0.000001000.00000 79 D33 0.05838 0.05838 0.000001000.00000 80 D34 0.05860 0.05860 0.000001000.00000 81 D35 -0.11798 -0.11798 0.000001000.00000 82 D36 -0.11777 -0.11777 0.000001000.00000 83 D37 -0.05918 -0.05918 0.000001000.00000 84 D38 0.05941 0.05941 0.000001000.00000 85 D39 -0.11946 -0.11946 0.000001000.00000 86 D40 -0.05920 -0.05920 0.000001000.00000 87 D41 0.05939 0.05939 0.000001000.00000 88 D42 -0.11948 -0.11948 0.000001000.00000 RFO step: Lambda0=4.025236650D-03 Lambda=-1.25390523D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.05160316 RMS(Int)= 0.00179537 Iteration 2 RMS(Cart)= 0.00235110 RMS(Int)= 0.00065146 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00065146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065146 ClnCor: largest displacement from symmetrization is 5.60D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68636 -0.03598 0.00000 -0.05286 -0.05288 2.63349 R2 4.64751 -0.01356 0.00000 0.09113 0.09085 4.73837 R3 2.04080 -0.00503 0.00000 -0.00763 -0.00763 2.03317 R4 2.04108 -0.00539 0.00000 -0.00795 -0.00795 2.03312 R5 2.64798 -0.04665 0.00000 -0.03850 -0.03849 2.60949 R6 2.03500 -0.00203 0.00000 -0.00268 -0.00268 2.03233 R7 4.98784 0.00277 0.00000 -0.20811 -0.20784 4.77999 R8 2.03845 -0.00281 0.00000 -0.00281 -0.00281 2.03563 R9 2.03914 -0.00320 0.00000 -0.00348 -0.00348 2.03565 R10 2.64798 -0.04665 0.00000 -0.03850 -0.03849 2.60949 R11 2.03914 -0.00320 0.00000 -0.00348 -0.00348 2.03565 R12 2.03845 -0.00281 0.00000 -0.00281 -0.00281 2.03563 R13 2.68636 -0.03598 0.00000 -0.05286 -0.05288 2.63349 R14 2.03500 -0.00203 0.00000 -0.00268 -0.00268 2.03233 R15 2.04108 -0.00539 0.00000 -0.00795 -0.00795 2.03312 R16 2.04080 -0.00503 0.00000 -0.00763 -0.00763 2.03317 A1 1.61208 0.00785 0.00000 0.01621 0.01606 1.62814 A2 2.06428 0.00073 0.00000 0.01468 0.01453 2.07881 A3 2.09967 -0.00213 0.00000 0.00042 0.00012 2.09980 A4 1.80522 -0.00365 0.00000 -0.03196 -0.03180 1.77342 A5 1.74970 -0.00838 0.00000 -0.05173 -0.05203 1.69767 A6 2.00401 0.00331 0.00000 0.01819 0.01642 2.02043 A7 2.17778 -0.00084 0.00000 -0.00125 -0.00232 2.17546 A8 2.04950 0.00019 0.00000 0.00287 0.00185 2.05136 A9 2.05580 0.00052 0.00000 -0.00273 -0.00377 2.05203 A10 1.54841 0.00392 0.00000 0.07180 0.07227 1.62068 A11 2.06073 0.00298 0.00000 0.00582 0.00717 2.06790 A12 2.09817 -0.00166 0.00000 -0.01282 -0.01241 2.08576 A13 1.99165 -0.00761 0.00000 -0.05783 -0.05877 1.93288 A14 1.71428 -0.00995 0.00000 -0.02905 -0.02916 1.68512 A15 1.96409 0.00615 0.00000 0.01346 0.01190 1.97599 A16 1.54841 0.00392 0.00000 0.07180 0.07227 1.62068 A17 1.71428 -0.00995 0.00000 -0.02905 -0.02916 1.68512 A18 1.99165 -0.00761 0.00000 -0.05783 -0.05877 1.93288 A19 2.09817 -0.00166 0.00000 -0.01282 -0.01241 2.08576 A20 2.06073 0.00298 0.00000 0.00582 0.00717 2.06790 A21 1.96409 0.00615 0.00000 0.01346 0.01190 1.97599 A22 2.17778 -0.00084 0.00000 -0.00125 -0.00232 2.17546 A23 2.05580 0.00052 0.00000 -0.00273 -0.00377 2.05203 A24 2.04950 0.00019 0.00000 0.00287 0.00185 2.05136 A25 1.61208 0.00785 0.00000 0.01621 0.01606 1.62814 A26 1.74970 -0.00838 0.00000 -0.05173 -0.05203 1.69767 A27 1.80522 -0.00365 0.00000 -0.03196 -0.03180 1.77342 A28 2.09967 -0.00213 0.00000 0.00042 0.00012 2.09980 A29 2.06428 0.00073 0.00000 0.01468 0.01453 2.07881 A30 2.00401 0.00331 0.00000 0.01819 0.01642 2.02043 D1 1.56938 -0.01019 0.00000 -0.09868 -0.09914 1.47025 D2 -1.55665 -0.00040 0.00000 -0.01180 -0.01211 -1.56876 D3 -2.85274 -0.00974 0.00000 -0.12326 -0.12360 -2.97635 D4 0.30441 0.00004 0.00000 -0.03637 -0.03658 0.26783 D5 -0.23393 -0.00477 0.00000 -0.04801 -0.04797 -0.28190 D6 2.92322 0.00502 0.00000 0.03888 0.03906 2.96227 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11841 0.00167 0.00000 0.00394 0.00437 -2.11405 D9 2.09128 0.00244 0.00000 0.01428 0.01378 2.10507 D10 -2.09128 -0.00244 0.00000 -0.01428 -0.01378 -2.10507 D11 2.07349 -0.00077 0.00000 -0.01035 -0.00941 2.06407 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11841 -0.00167 0.00000 -0.00394 -0.00437 2.11405 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07349 0.00077 0.00000 0.01035 0.00941 -2.06407 D16 -1.53607 0.01227 0.00000 0.06957 0.06972 -1.46636 D17 2.70823 0.01807 0.00000 0.09310 0.09266 2.80089 D18 0.18779 0.00292 0.00000 0.07710 0.07682 0.26461 D19 1.58991 0.00245 0.00000 -0.01755 -0.01730 1.57262 D20 -0.44897 0.00825 0.00000 0.00598 0.00565 -0.44332 D21 -2.96941 -0.00690 0.00000 -0.01002 -0.01020 -2.97961 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10062 -0.00166 0.00000 -0.00360 -0.00382 2.09680 D24 -2.10094 -0.00352 0.00000 -0.02916 -0.02785 -2.12880 D25 2.10094 0.00352 0.00000 0.02916 0.02785 2.12880 D26 -2.08162 0.00187 0.00000 0.02556 0.02404 -2.05758 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10062 0.00166 0.00000 0.00360 0.00382 -2.09680 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08162 -0.00187 0.00000 -0.02556 -0.02404 2.05758 D31 1.53607 -0.01227 0.00000 -0.06957 -0.06972 1.46636 D32 -1.58991 -0.00245 0.00000 0.01755 0.01730 -1.57262 D33 -0.18779 -0.00292 0.00000 -0.07710 -0.07682 -0.26461 D34 2.96941 0.00690 0.00000 0.01002 0.01020 2.97961 D35 -2.70823 -0.01807 0.00000 -0.09310 -0.09266 -2.80089 D36 0.44897 -0.00825 0.00000 -0.00598 -0.00565 0.44332 D37 -1.56938 0.01019 0.00000 0.09868 0.09914 -1.47025 D38 0.23393 0.00477 0.00000 0.04801 0.04797 0.28190 D39 2.85274 0.00974 0.00000 0.12326 0.12360 2.97635 D40 1.55665 0.00040 0.00000 0.01180 0.01211 1.56876 D41 -2.92322 -0.00502 0.00000 -0.03888 -0.03906 -2.96227 D42 -0.30441 -0.00004 0.00000 0.03637 0.03658 -0.26783 Item Value Threshold Converged? Maximum Force 0.046646 0.000450 NO RMS Force 0.010562 0.000300 NO Maximum Displacement 0.170663 0.001800 NO RMS Displacement 0.052520 0.001200 NO Predicted change in Energy=-1.743265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726182 2.406440 -0.998063 2 6 0 1.321818 1.199063 -0.638159 3 6 0 0.830600 -0.048183 -0.969708 4 6 0 -0.763536 -0.081964 0.993905 5 6 0 -0.359108 1.163443 1.432359 6 6 0 -0.854072 2.372953 0.948450 7 1 0 1.260210 3.324776 -0.827635 8 1 0 2.172289 1.240622 0.018794 9 1 0 0.457893 1.204293 2.130540 10 1 0 -1.768397 2.397737 0.381952 11 1 0 -0.592958 3.285506 1.455047 12 1 0 -0.016557 2.434860 -1.775917 13 1 0 1.500565 -0.890855 -0.931829 14 1 0 0.080844 -0.135992 -1.738189 15 1 0 -1.668176 -0.173055 0.416207 16 1 0 -0.574523 -0.934828 1.624207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393582 0.000000 3 C 2.457006 1.380885 0.000000 4 C 3.518430 2.941660 2.529464 0.000000 5 C 2.937660 2.667175 2.941660 1.380885 0.000000 6 C 2.507437 2.937660 3.518430 2.457006 1.393582 7 H 1.075906 2.135030 3.403175 4.361127 3.521522 8 H 2.117630 1.075461 2.106724 3.364394 2.900360 9 H 3.362335 2.900360 3.364394 2.106724 1.075461 10 H 2.850867 3.467979 3.816319 2.744658 2.147774 11 H 2.920725 3.521522 4.361127 3.403175 2.135030 12 H 1.075883 2.147774 2.744658 3.816319 3.467979 13 H 3.387655 2.118006 1.077211 3.080407 3.642513 14 H 2.725473 2.128956 1.077221 2.860111 3.454629 15 H 3.793007 3.454629 2.860111 1.077221 2.128956 16 H 4.442094 3.642513 3.080407 1.077211 2.118006 6 7 8 9 10 6 C 0.000000 7 H 2.920725 0.000000 8 H 3.362335 2.427350 0.000000 9 H 2.117630 3.727058 2.720284 0.000000 10 H 1.075883 3.390422 4.123082 3.072172 0.000000 11 H 1.075906 2.940478 3.727058 2.427350 1.822449 12 H 2.850867 1.822449 3.072172 4.123082 2.779699 13 H 4.442094 4.223762 2.428599 3.854207 4.819436 14 H 3.793007 3.767881 3.058790 4.111641 3.786090 15 H 2.725473 4.728362 4.111641 3.058790 2.572973 16 H 3.387655 5.246141 3.854207 2.428599 3.751602 11 12 13 14 15 11 H 0.000000 12 H 3.390422 0.000000 13 H 5.246141 3.751602 0.000000 14 H 4.728362 2.572973 1.798789 0.000000 15 H 3.767881 3.786090 3.517578 2.775223 0.000000 16 H 4.223762 4.819436 3.292604 3.517578 1.798789 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195183 1.228583 1.253718 2 6 0 -0.444865 -0.006743 1.333588 3 6 0 0.195183 -1.228398 1.264732 4 6 0 0.195183 -1.228398 -1.264732 5 6 0 -0.444865 -0.006743 -1.333588 6 6 0 0.195183 1.228583 -1.253718 7 1 0 -0.363279 2.122346 1.470239 8 1 0 -1.519996 -0.008830 1.360142 9 1 0 -1.519996 -0.008830 -1.360142 10 1 0 1.260151 1.298129 -1.389849 11 1 0 -0.363279 2.122346 -1.470239 12 1 0 1.260151 1.298129 1.389849 13 1 0 -0.314247 -2.097460 1.646302 14 1 0 1.264365 -1.274840 1.387612 15 1 0 1.264365 -1.274840 -1.387612 16 1 0 -0.314247 -2.097460 -1.646302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3877414 3.1938036 2.1307760 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8397091965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.570579676 A.U. after 12 cycles Convg = 0.6453D-08 -V/T = 2.0030 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 0.003482997 -0.018252940 0.017107414 2 6 -0.001723741 0.010643090 -0.028583907 3 6 0.002956984 0.009638593 -0.000573070 4 6 -0.000114953 0.009573496 0.003210857 5 6 -0.028502546 0.010075622 0.004401490 6 6 0.017762818 -0.017950337 -0.000482078 7 1 -0.004858640 -0.000805884 0.004425351 8 1 0.000250032 0.000461639 -0.000612875 9 1 -0.000556047 0.000444557 0.000380031 10 1 0.004225425 -0.001086337 -0.002895469 11 1 0.003344634 -0.000632048 -0.005679217 12 1 -0.001946021 -0.001217116 0.004706348 13 1 -0.007188268 -0.002476138 0.013456660 14 1 -0.003723231 0.001738573 0.005779042 15 1 0.004859841 0.001920457 -0.004793351 16 1 0.011730717 -0.002075226 -0.009847226 ------------------------------------------------------------------- Cartesian Forces: Max 0.028583907 RMS 0.009206658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023493094 RMS 0.005753075 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08607 -0.00293 0.00608 0.01710 0.01937 Eigenvalues --- 0.01958 0.03504 0.04978 0.05189 0.05253 Eigenvalues --- 0.05514 0.05826 0.06543 0.06563 0.06688 Eigenvalues --- 0.06782 0.07548 0.07756 0.07822 0.08047 Eigenvalues --- 0.08594 0.09494 0.10983 0.13424 0.15913 Eigenvalues --- 0.15917 0.18063 0.21969 0.36029 0.36030 Eigenvalues --- 0.36030 0.36041 0.36055 0.36063 0.36063 Eigenvalues --- 0.36064 0.36367 0.36375 0.38945 0.39715 Eigenvalues --- 0.41547 0.451311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.64613 -0.56009 -0.14912 -0.14912 0.13333 R5 A1 A25 A16 A10 1 0.13333 -0.11601 -0.11601 0.10855 0.10855 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05847 -0.14912 0.00046 -0.08607 2 R2 -0.61238 0.64613 -0.03123 -0.00293 3 R3 0.00365 -0.00032 0.00000 0.00608 4 R4 0.00301 -0.00077 0.00000 0.01710 5 R5 -0.05938 0.13333 0.00000 0.01937 6 R6 -0.00003 -0.00143 -0.00194 0.01958 7 R7 0.61123 -0.56009 0.00000 0.03504 8 R8 -0.00375 0.00227 0.00071 0.04978 9 R9 -0.00313 0.00032 0.00719 0.05189 10 R10 -0.05938 0.13333 0.00000 0.05253 11 R11 -0.00313 0.00032 0.01355 0.05514 12 R12 -0.00375 0.00227 0.00000 0.05826 13 R13 0.05847 -0.14912 0.00000 0.06543 14 R14 -0.00003 -0.00143 0.00298 0.06563 15 R15 0.00301 -0.00077 0.00000 0.06688 16 R16 0.00365 -0.00032 -0.00160 0.06782 17 A1 0.11620 -0.11601 0.00000 0.07548 18 A2 -0.02318 0.02222 -0.00364 0.07756 19 A3 -0.02978 0.02689 0.00000 0.07822 20 A4 -0.00623 0.02000 -0.01079 0.08047 21 A5 0.04683 -0.03378 -0.00331 0.08594 22 A6 -0.01593 0.00825 0.00000 0.09494 23 A7 -0.00007 0.00330 -0.00687 0.10983 24 A8 -0.01142 0.00566 0.00000 0.13424 25 A9 0.01142 -0.00909 0.00000 0.15913 26 A10 -0.11510 0.10855 0.00068 0.15917 27 A11 0.03736 -0.03414 0.00000 0.18063 28 A12 0.03181 -0.03223 -0.00252 0.21969 29 A13 0.00503 -0.01857 -0.00053 0.36029 30 A14 -0.04916 0.04564 0.00000 0.36030 31 A15 0.02405 -0.01362 0.00000 0.36030 32 A16 -0.11510 0.10855 -0.00290 0.36041 33 A17 -0.04916 0.04564 -0.00350 0.36055 34 A18 0.00503 -0.01857 0.00000 0.36063 35 A19 0.03181 -0.03223 0.00000 0.36063 36 A20 0.03736 -0.03414 -0.00239 0.36064 37 A21 0.02405 -0.01362 0.00000 0.36367 38 A22 -0.00007 0.00330 -0.00033 0.36375 39 A23 0.01142 -0.00909 -0.01419 0.38945 40 A24 -0.01142 0.00566 0.00000 0.39715 41 A25 0.11620 -0.11601 0.00000 0.41547 42 A26 0.04683 -0.03378 -0.03555 0.45131 43 A27 -0.00623 0.02000 0.000001000.00000 44 A28 -0.02978 0.02689 0.000001000.00000 45 A29 -0.02318 0.02222 0.000001000.00000 46 A30 -0.01593 0.00825 0.000001000.00000 47 D1 0.05931 -0.05184 0.000001000.00000 48 D2 0.05948 -0.04977 0.000001000.00000 49 D3 0.11604 -0.09263 0.000001000.00000 50 D4 0.11620 -0.09055 0.000001000.00000 51 D5 -0.06083 0.05340 0.000001000.00000 52 D6 -0.06067 0.05547 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00224 -0.00121 0.000001000.00000 55 D9 0.00645 -0.00480 0.000001000.00000 56 D10 -0.00645 0.00480 0.000001000.00000 57 D11 -0.00421 0.00359 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00224 0.00121 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00421 -0.00359 0.000001000.00000 62 D16 0.06137 -0.06534 0.000001000.00000 63 D17 0.11563 -0.10054 0.000001000.00000 64 D18 -0.05793 0.04603 0.000001000.00000 65 D19 0.05998 -0.06662 0.000001000.00000 66 D20 0.11424 -0.10182 0.000001000.00000 67 D21 -0.05933 0.04474 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00753 -0.00945 0.000001000.00000 70 D24 0.01205 -0.00850 0.000001000.00000 71 D25 -0.01205 0.00850 0.000001000.00000 72 D26 -0.00452 -0.00095 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00753 0.00945 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00452 0.00095 0.000001000.00000 77 D31 -0.06137 0.06534 0.000001000.00000 78 D32 -0.05998 0.06662 0.000001000.00000 79 D33 0.05793 -0.04603 0.000001000.00000 80 D34 0.05933 -0.04474 0.000001000.00000 81 D35 -0.11563 0.10054 0.000001000.00000 82 D36 -0.11424 0.10182 0.000001000.00000 83 D37 -0.05931 0.05184 0.000001000.00000 84 D38 0.06083 -0.05340 0.000001000.00000 85 D39 -0.11604 0.09263 0.000001000.00000 86 D40 -0.05948 0.04977 0.000001000.00000 87 D41 0.06067 -0.05547 0.000001000.00000 88 D42 -0.11620 0.09055 0.000001000.00000 RFO step: Lambda0=2.439965438D-06 Lambda=-3.65016283D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.05896635 RMS(Int)= 0.00125462 Iteration 2 RMS(Cart)= 0.00122153 RMS(Int)= 0.00063718 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00063718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063718 ClnCor: largest displacement from symmetrization is 9.48D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63349 -0.02349 0.00000 -0.01276 -0.01275 2.62074 R2 4.73837 -0.00994 0.00000 -0.15965 -0.15956 4.57881 R3 2.03317 -0.00240 0.00000 -0.00291 -0.00291 2.03026 R4 2.03312 -0.00209 0.00000 -0.00128 -0.00128 2.03184 R5 2.60949 -0.01020 0.00000 0.00191 0.00191 2.61140 R6 2.03233 -0.00016 0.00000 0.00205 0.00205 2.03437 R7 4.77999 -0.01029 0.00000 -0.20023 -0.20033 4.57967 R8 2.03563 -0.00206 0.00000 -0.00322 -0.00322 2.03241 R9 2.03565 -0.00167 0.00000 -0.00126 -0.00126 2.03440 R10 2.60949 -0.01020 0.00000 0.00191 0.00191 2.61140 R11 2.03565 -0.00167 0.00000 -0.00126 -0.00126 2.03440 R12 2.03563 -0.00206 0.00000 -0.00322 -0.00322 2.03241 R13 2.63349 -0.02349 0.00000 -0.01276 -0.01275 2.62074 R14 2.03233 -0.00016 0.00000 0.00205 0.00205 2.03437 R15 2.03312 -0.00209 0.00000 -0.00128 -0.00128 2.03184 R16 2.03317 -0.00240 0.00000 -0.00291 -0.00291 2.03026 A1 1.62814 0.00415 0.00000 0.02826 0.02859 1.65673 A2 2.07881 0.00119 0.00000 0.01286 0.01293 2.09173 A3 2.09980 -0.00067 0.00000 0.00053 0.00069 2.10049 A4 1.77342 -0.00228 0.00000 -0.02685 -0.02716 1.74626 A5 1.69767 -0.00668 0.00000 -0.04338 -0.04364 1.65403 A6 2.02043 0.00147 0.00000 0.00424 0.00308 2.02351 A7 2.17546 -0.00196 0.00000 -0.00969 -0.01007 2.16539 A8 2.05136 0.00012 0.00000 0.00010 -0.00028 2.05108 A9 2.05203 0.00131 0.00000 0.00514 0.00474 2.05677 A10 1.62068 0.00393 0.00000 0.03598 0.03619 1.65687 A11 2.06790 0.00264 0.00000 0.02003 0.02040 2.08829 A12 2.08576 -0.00053 0.00000 0.00608 0.00619 2.09194 A13 1.93288 -0.00745 0.00000 -0.06478 -0.06512 1.86776 A14 1.68512 -0.00744 0.00000 -0.04319 -0.04366 1.64146 A15 1.97599 0.00386 0.00000 0.01397 0.01106 1.98705 A16 1.62068 0.00393 0.00000 0.03598 0.03619 1.65687 A17 1.68512 -0.00744 0.00000 -0.04319 -0.04366 1.64146 A18 1.93288 -0.00745 0.00000 -0.06478 -0.06512 1.86776 A19 2.08576 -0.00053 0.00000 0.00608 0.00619 2.09194 A20 2.06790 0.00264 0.00000 0.02003 0.02040 2.08829 A21 1.97599 0.00386 0.00000 0.01397 0.01106 1.98705 A22 2.17546 -0.00196 0.00000 -0.00969 -0.01007 2.16539 A23 2.05203 0.00131 0.00000 0.00514 0.00474 2.05677 A24 2.05136 0.00012 0.00000 0.00010 -0.00028 2.05108 A25 1.62814 0.00415 0.00000 0.02826 0.02859 1.65673 A26 1.69767 -0.00668 0.00000 -0.04338 -0.04364 1.65403 A27 1.77342 -0.00228 0.00000 -0.02685 -0.02716 1.74626 A28 2.09980 -0.00067 0.00000 0.00053 0.00069 2.10049 A29 2.07881 0.00119 0.00000 0.01286 0.01293 2.09173 A30 2.02043 0.00147 0.00000 0.00424 0.00308 2.02351 D1 1.47025 -0.00746 0.00000 -0.06253 -0.06259 1.40766 D2 -1.56876 -0.00122 0.00000 -0.01038 -0.01054 -1.57930 D3 -2.97635 -0.00741 0.00000 -0.07431 -0.07421 -3.05056 D4 0.26783 -0.00117 0.00000 -0.02217 -0.02216 0.24567 D5 -0.28190 -0.00204 0.00000 -0.02894 -0.02890 -0.31080 D6 2.96227 0.00420 0.00000 0.02320 0.02315 2.98542 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11405 0.00089 0.00000 0.00052 0.00097 -2.11307 D9 2.10507 0.00194 0.00000 0.01601 0.01563 2.12069 D10 -2.10507 -0.00194 0.00000 -0.01601 -0.01563 -2.12069 D11 2.06407 -0.00105 0.00000 -0.01549 -0.01465 2.04942 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11405 -0.00089 0.00000 -0.00052 -0.00097 2.11307 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06407 0.00105 0.00000 0.01549 0.01465 -2.04942 D16 -1.46636 0.00758 0.00000 0.05852 0.05863 -1.40773 D17 2.80089 0.01309 0.00000 0.10620 0.10631 2.90720 D18 0.26461 0.00118 0.00000 0.03030 0.03008 0.29469 D19 1.57262 0.00127 0.00000 0.00609 0.00614 1.57876 D20 -0.44332 0.00678 0.00000 0.05377 0.05383 -0.38949 D21 -2.97961 -0.00513 0.00000 -0.02214 -0.02240 -3.00200 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09680 -0.00082 0.00000 0.00662 0.00579 2.10259 D24 -2.12880 -0.00261 0.00000 -0.02028 -0.01920 -2.14799 D25 2.12880 0.00261 0.00000 0.02028 0.01920 2.14799 D26 -2.05758 0.00178 0.00000 0.02690 0.02499 -2.03260 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09680 0.00082 0.00000 -0.00662 -0.00579 -2.10259 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05758 -0.00178 0.00000 -0.02690 -0.02499 2.03260 D31 1.46636 -0.00758 0.00000 -0.05852 -0.05863 1.40773 D32 -1.57262 -0.00127 0.00000 -0.00609 -0.00614 -1.57876 D33 -0.26461 -0.00118 0.00000 -0.03030 -0.03008 -0.29469 D34 2.97961 0.00513 0.00000 0.02214 0.02240 3.00200 D35 -2.80089 -0.01309 0.00000 -0.10620 -0.10631 -2.90720 D36 0.44332 -0.00678 0.00000 -0.05377 -0.05383 0.38949 D37 -1.47025 0.00746 0.00000 0.06253 0.06259 -1.40766 D38 0.28190 0.00204 0.00000 0.02894 0.02890 0.31080 D39 2.97635 0.00741 0.00000 0.07431 0.07421 3.05056 D40 1.56876 0.00122 0.00000 0.01038 0.01054 1.57930 D41 -2.96227 -0.00420 0.00000 -0.02320 -0.02315 -2.98542 D42 -0.26783 0.00117 0.00000 0.02217 0.02216 -0.24567 Item Value Threshold Converged? Maximum Force 0.023493 0.000450 NO RMS Force 0.005753 0.000300 NO Maximum Displacement 0.182520 0.001800 NO RMS Displacement 0.059203 0.001200 NO Predicted change in Energy=-1.458998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704553 2.402179 -0.961313 2 6 0 1.321284 1.203768 -0.634570 3 6 0 0.798091 -0.041212 -0.927701 4 6 0 -0.729235 -0.073577 0.953618 5 6 0 -0.355784 1.168229 1.431197 6 6 0 -0.822489 2.369819 0.919655 7 1 0 1.210424 3.331749 -0.776233 8 1 0 2.187104 1.247756 0.003683 9 1 0 0.446033 1.210861 2.148287 10 1 0 -1.710664 2.394094 0.314161 11 1 0 -0.553017 3.294380 1.395926 12 1 0 -0.070957 2.428841 -1.705585 13 1 0 1.421120 -0.913711 -0.842311 14 1 0 0.016311 -0.134741 -1.661899 15 1 0 -1.606818 -0.169137 0.337428 16 1 0 -0.502883 -0.954483 1.527622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386834 0.000000 3 C 2.445411 1.381894 0.000000 4 C 3.442684 2.891121 2.423455 0.000000 5 C 2.893277 2.661055 2.891121 1.381894 0.000000 6 C 2.423003 2.893277 3.442684 2.445411 1.386834 7 H 1.074366 2.135571 3.401445 4.283796 3.465051 8 H 2.112313 1.076544 2.111462 3.339661 2.917260 9 H 3.340012 2.917260 3.339661 2.111462 1.076544 10 H 2.731331 3.392591 3.710362 2.731576 2.141544 11 H 2.816750 3.465051 4.283796 3.401445 2.135571 12 H 1.075206 2.141544 2.731576 3.710362 3.392591 13 H 3.394518 2.129986 1.075505 2.924929 3.558188 14 H 2.720378 2.133064 1.076556 2.720387 3.376896 15 H 3.693349 3.376896 2.720387 1.076556 2.133064 16 H 4.349698 3.558188 2.924929 1.075505 2.129986 6 7 8 9 10 6 C 0.000000 7 H 2.816750 0.000000 8 H 3.340012 2.430061 0.000000 9 H 2.112313 3.692597 2.762611 0.000000 10 H 1.075206 3.255904 4.074688 3.068452 0.000000 11 H 1.074366 2.798106 3.692597 2.430061 1.822327 12 H 2.731331 1.822327 3.068452 4.074688 2.601773 13 H 4.349698 4.251199 2.444254 3.795824 4.699688 14 H 3.693349 3.771851 3.065583 4.063597 3.644484 15 H 2.720378 4.629611 4.063597 3.065583 2.565439 16 H 3.394518 5.158968 3.795824 2.444254 3.760876 11 12 13 14 15 11 H 0.000000 12 H 3.255904 0.000000 13 H 5.158968 3.760876 0.000000 14 H 4.629611 2.565439 1.803331 0.000000 15 H 3.771851 3.644484 3.333854 2.575469 0.000000 16 H 4.251199 4.699688 3.052872 3.333854 1.803331 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193432 1.222452 1.211501 2 6 0 -0.444778 -0.003039 1.330527 3 6 0 0.193432 -1.222959 1.211728 4 6 0 0.193432 -1.222959 -1.211728 5 6 0 -0.444778 -0.003039 -1.330527 6 6 0 0.193432 1.222452 -1.211501 7 1 0 -0.351152 2.129378 1.399053 8 1 0 -1.520121 -0.000973 1.381305 9 1 0 -1.520121 -0.000973 -1.381305 10 1 0 1.262847 1.288994 -1.300886 11 1 0 -0.351152 2.129378 -1.399053 12 1 0 1.262847 1.288994 1.300886 13 1 0 -0.310057 -2.119713 1.526436 14 1 0 1.265971 -1.276409 1.287734 15 1 0 1.265971 -1.276409 -1.287734 16 1 0 -0.310057 -2.119713 -1.526436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4071409 3.3630096 2.2089891 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1437831935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.583787427 A.U. after 12 cycles Convg = 0.2755D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001192605 -0.014634320 0.015211862 2 6 0.000634308 0.008058790 -0.026565422 3 6 -0.001793602 0.006593604 0.005372479 4 6 0.004777083 0.006732843 -0.002721111 5 6 -0.025999103 0.007494402 0.006240884 6 6 0.015376165 -0.014333757 -0.002259058 7 1 -0.002668728 -0.000732184 0.002675283 8 1 -0.000255254 -0.000284735 -0.001213858 9 1 -0.001235436 -0.000305506 -0.000006496 10 1 0.002775189 -0.000847418 -0.001385256 11 1 0.002081285 -0.000631527 -0.003175652 12 1 -0.000770531 -0.000922556 0.002982264 13 1 -0.004406610 -0.000479158 0.009734598 14 1 -0.001346109 0.002201070 0.003398603 15 1 0.003011634 0.002293415 -0.001969145 16 1 0.008627104 -0.000202961 -0.006319974 ------------------------------------------------------------------- Cartesian Forces: Max 0.026565422 RMS 0.007780857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018484953 RMS 0.004600382 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 Eigenvalues --- -0.08570 0.00610 0.01246 0.01677 0.01952 Eigenvalues --- 0.02001 0.03591 0.05114 0.05213 0.05271 Eigenvalues --- 0.05738 0.06007 0.06482 0.06638 0.06853 Eigenvalues --- 0.06933 0.07591 0.07775 0.07908 0.08051 Eigenvalues --- 0.08724 0.09254 0.11154 0.13815 0.15805 Eigenvalues --- 0.15832 0.18266 0.21972 0.36030 0.36030 Eigenvalues --- 0.36031 0.36042 0.36056 0.36063 0.36063 Eigenvalues --- 0.36065 0.36367 0.36390 0.38967 0.39579 Eigenvalues --- 0.41494 0.454291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.62172 -0.58955 -0.14784 -0.14784 0.13455 R5 A1 A25 A16 A10 1 0.13455 -0.11180 -0.11180 0.11126 0.11126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05823 -0.14784 0.00373 -0.08570 2 R2 -0.61441 0.62172 0.00000 0.00610 3 R3 0.00360 -0.00049 -0.02458 0.01246 4 R4 0.00298 -0.00069 0.00000 0.01677 5 R5 -0.05950 0.13455 0.00000 0.01952 6 R6 -0.00001 -0.00098 0.00572 0.02001 7 R7 0.60867 -0.58955 0.00000 0.03591 8 R8 -0.00380 0.00205 0.00594 0.05114 9 R9 -0.00316 0.00040 0.00311 0.05213 10 R10 -0.05950 0.13455 0.00000 0.05271 11 R11 -0.00316 0.00040 0.00000 0.05738 12 R12 -0.00380 0.00205 -0.01178 0.06007 13 R13 0.05823 -0.14784 0.00000 0.06482 14 R14 -0.00001 -0.00098 0.00392 0.06638 15 R15 0.00298 -0.00069 -0.00526 0.06853 16 R16 0.00360 -0.00049 0.00000 0.06933 17 A1 0.11637 -0.11180 0.00000 0.07591 18 A2 -0.02096 0.02195 -0.00254 0.07775 19 A3 -0.02672 0.02472 0.00000 0.07908 20 A4 -0.00808 0.01597 -0.00584 0.08051 21 A5 0.04634 -0.03875 -0.00215 0.08724 22 A6 -0.01349 0.00672 0.00000 0.09254 23 A7 -0.00019 0.00330 -0.00495 0.11154 24 A8 -0.01130 0.00471 0.00000 0.13815 25 A9 0.01128 -0.00898 0.00000 0.15805 26 A10 -0.11438 0.11126 -0.00001 0.15832 27 A11 0.03280 -0.02745 0.00000 0.18266 28 A12 0.02864 -0.02767 -0.00310 0.21972 29 A13 0.00605 -0.02743 0.00000 0.36030 30 A14 -0.04958 0.04095 0.00000 0.36030 31 A15 0.01978 -0.00969 -0.00051 0.36031 32 A16 -0.11438 0.11126 -0.00249 0.36042 33 A17 -0.04958 0.04095 -0.00190 0.36056 34 A18 0.00605 -0.02743 0.00000 0.36063 35 A19 0.02864 -0.02767 0.00000 0.36063 36 A20 0.03280 -0.02745 -0.00149 0.36065 37 A21 0.01978 -0.00969 0.00000 0.36367 38 A22 -0.00019 0.00330 -0.00096 0.36390 39 A23 0.01128 -0.00898 -0.00937 0.38967 40 A24 -0.01130 0.00471 0.00000 0.39579 41 A25 0.11637 -0.11180 0.00000 0.41494 42 A26 0.04634 -0.03875 -0.02836 0.45429 43 A27 -0.00808 0.01597 0.000001000.00000 44 A28 -0.02672 0.02472 0.000001000.00000 45 A29 -0.02096 0.02195 0.000001000.00000 46 A30 -0.01349 0.00672 0.000001000.00000 47 D1 0.05856 -0.05857 0.000001000.00000 48 D2 0.05927 -0.05029 0.000001000.00000 49 D3 0.11566 -0.10332 0.000001000.00000 50 D4 0.11637 -0.09504 0.000001000.00000 51 D5 -0.06146 0.05014 0.000001000.00000 52 D6 -0.06076 0.05842 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00275 -0.00255 0.000001000.00000 55 D9 0.00691 -0.00304 0.000001000.00000 56 D10 -0.00691 0.00304 0.000001000.00000 57 D11 -0.00416 0.00049 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00275 0.00255 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00416 -0.00049 0.000001000.00000 62 D16 0.06233 -0.05829 0.000001000.00000 63 D17 0.11893 -0.08903 0.000001000.00000 64 D18 -0.05829 0.05059 0.000001000.00000 65 D19 0.05977 -0.06547 0.000001000.00000 66 D20 0.11637 -0.09621 0.000001000.00000 67 D21 -0.06084 0.04341 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00677 -0.00742 0.000001000.00000 70 D24 0.01066 -0.00871 0.000001000.00000 71 D25 -0.01066 0.00871 0.000001000.00000 72 D26 -0.00390 0.00128 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00677 0.00742 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00390 -0.00128 0.000001000.00000 77 D31 -0.06233 0.05829 0.000001000.00000 78 D32 -0.05977 0.06547 0.000001000.00000 79 D33 0.05829 -0.05059 0.000001000.00000 80 D34 0.06084 -0.04341 0.000001000.00000 81 D35 -0.11893 0.08903 0.000001000.00000 82 D36 -0.11637 0.09621 0.000001000.00000 83 D37 -0.05856 0.05857 0.000001000.00000 84 D38 0.06146 -0.05014 0.000001000.00000 85 D39 -0.11566 0.10332 0.000001000.00000 86 D40 -0.05927 0.05029 0.000001000.00000 87 D41 0.06076 -0.05842 0.000001000.00000 88 D42 -0.11637 0.09504 0.000001000.00000 RFO step: Lambda0=1.621897889D-04 Lambda=-2.30887178D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.05965850 RMS(Int)= 0.00169082 Iteration 2 RMS(Cart)= 0.00213186 RMS(Int)= 0.00062065 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00062064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062064 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62074 -0.01848 0.00000 -0.01507 -0.01506 2.60568 R2 4.57881 -0.00572 0.00000 -0.17688 -0.17678 4.40203 R3 2.03026 -0.00143 0.00000 -0.00240 -0.00240 2.02785 R4 2.03184 -0.00153 0.00000 -0.00179 -0.00179 2.03005 R5 2.61140 -0.00935 0.00000 -0.01286 -0.01288 2.59852 R6 2.03437 -0.00094 0.00000 -0.00093 -0.00093 2.03344 R7 4.57967 -0.00921 0.00000 -0.16896 -0.16906 4.41060 R8 2.03241 -0.00139 0.00000 -0.00374 -0.00374 2.02867 R9 2.03440 -0.00153 0.00000 -0.00304 -0.00304 2.03136 R10 2.61140 -0.00935 0.00000 -0.01286 -0.01288 2.59852 R11 2.03440 -0.00153 0.00000 -0.00304 -0.00304 2.03136 R12 2.03241 -0.00139 0.00000 -0.00374 -0.00374 2.02867 R13 2.62074 -0.01848 0.00000 -0.01507 -0.01506 2.60568 R14 2.03437 -0.00094 0.00000 -0.00093 -0.00093 2.03344 R15 2.03184 -0.00153 0.00000 -0.00179 -0.00179 2.03005 R16 2.03026 -0.00143 0.00000 -0.00240 -0.00240 2.02785 A1 1.65673 0.00383 0.00000 0.05096 0.05148 1.70821 A2 2.09173 0.00044 0.00000 0.00615 0.00595 2.09768 A3 2.10049 -0.00053 0.00000 -0.00529 -0.00459 2.09590 A4 1.74626 -0.00067 0.00000 -0.01077 -0.01144 1.73483 A5 1.65403 -0.00561 0.00000 -0.04898 -0.04912 1.60491 A6 2.02351 0.00096 0.00000 0.00159 0.00101 2.02451 A7 2.16539 -0.00256 0.00000 -0.01888 -0.01956 2.14583 A8 2.05108 0.00101 0.00000 0.00586 0.00497 2.05606 A9 2.05677 0.00079 0.00000 0.00334 0.00248 2.05925 A10 1.65687 0.00422 0.00000 0.04955 0.05005 1.70692 A11 2.08829 0.00104 0.00000 0.01030 0.01087 2.09917 A12 2.09194 -0.00088 0.00000 -0.00303 -0.00250 2.08944 A13 1.86776 -0.00484 0.00000 -0.05716 -0.05764 1.81012 A14 1.64146 -0.00576 0.00000 -0.04868 -0.04902 1.59244 A15 1.98705 0.00279 0.00000 0.01882 0.01644 2.00350 A16 1.65687 0.00422 0.00000 0.04955 0.05005 1.70692 A17 1.64146 -0.00576 0.00000 -0.04868 -0.04902 1.59244 A18 1.86776 -0.00484 0.00000 -0.05716 -0.05764 1.81012 A19 2.09194 -0.00088 0.00000 -0.00303 -0.00250 2.08944 A20 2.08829 0.00104 0.00000 0.01030 0.01087 2.09917 A21 1.98705 0.00279 0.00000 0.01882 0.01644 2.00350 A22 2.16539 -0.00256 0.00000 -0.01888 -0.01956 2.14583 A23 2.05677 0.00079 0.00000 0.00334 0.00248 2.05925 A24 2.05108 0.00101 0.00000 0.00586 0.00497 2.05606 A25 1.65673 0.00383 0.00000 0.05096 0.05148 1.70821 A26 1.65403 -0.00561 0.00000 -0.04898 -0.04912 1.60491 A27 1.74626 -0.00067 0.00000 -0.01077 -0.01144 1.73483 A28 2.10049 -0.00053 0.00000 -0.00529 -0.00459 2.09590 A29 2.09173 0.00044 0.00000 0.00615 0.00595 2.09768 A30 2.02351 0.00096 0.00000 0.00159 0.00101 2.02451 D1 1.40766 -0.00733 0.00000 -0.09252 -0.09251 1.31515 D2 -1.57930 -0.00161 0.00000 -0.01819 -0.01828 -1.59758 D3 -3.05056 -0.00566 0.00000 -0.07238 -0.07208 -3.12264 D4 0.24567 0.00006 0.00000 0.00195 0.00215 0.24782 D5 -0.31080 -0.00298 0.00000 -0.06503 -0.06504 -0.37584 D6 2.98542 0.00274 0.00000 0.00931 0.00919 2.99462 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11307 0.00082 0.00000 0.00514 0.00583 -2.10725 D9 2.12069 0.00131 0.00000 0.01741 0.01748 2.13818 D10 -2.12069 -0.00131 0.00000 -0.01741 -0.01748 -2.13818 D11 2.04942 -0.00050 0.00000 -0.01226 -0.01166 2.03776 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11307 -0.00082 0.00000 -0.00514 -0.00583 2.10725 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04942 0.00050 0.00000 0.01226 0.01166 -2.03776 D16 -1.40773 0.00713 0.00000 0.09326 0.09326 -1.31447 D17 2.90720 0.00982 0.00000 0.12592 0.12567 3.03287 D18 0.29469 0.00277 0.00000 0.06534 0.06514 0.35983 D19 1.57876 0.00141 0.00000 0.01890 0.01910 1.59786 D20 -0.38949 0.00410 0.00000 0.05156 0.05151 -0.33798 D21 -3.00200 -0.00295 0.00000 -0.00902 -0.00902 -3.01102 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10259 -0.00115 0.00000 -0.00338 -0.00425 2.09834 D24 -2.14799 -0.00145 0.00000 -0.01481 -0.01379 -2.16178 D25 2.14799 0.00145 0.00000 0.01481 0.01379 2.16178 D26 -2.03260 0.00030 0.00000 0.01143 0.00954 -2.02306 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10259 0.00115 0.00000 0.00338 0.00425 -2.09834 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03260 -0.00030 0.00000 -0.01143 -0.00954 2.02306 D31 1.40773 -0.00713 0.00000 -0.09326 -0.09326 1.31447 D32 -1.57876 -0.00141 0.00000 -0.01890 -0.01910 -1.59786 D33 -0.29469 -0.00277 0.00000 -0.06534 -0.06514 -0.35983 D34 3.00200 0.00295 0.00000 0.00902 0.00902 3.01102 D35 -2.90720 -0.00982 0.00000 -0.12592 -0.12567 -3.03287 D36 0.38949 -0.00410 0.00000 -0.05156 -0.05151 0.33798 D37 -1.40766 0.00733 0.00000 0.09252 0.09251 -1.31515 D38 0.31080 0.00298 0.00000 0.06503 0.06504 0.37584 D39 3.05056 0.00566 0.00000 0.07238 0.07208 3.12264 D40 1.57930 0.00161 0.00000 0.01819 0.01828 1.59758 D41 -2.98542 -0.00274 0.00000 -0.00931 -0.00919 -2.99462 D42 -0.24567 -0.00006 0.00000 -0.00195 -0.00215 -0.24782 Item Value Threshold Converged? Maximum Force 0.018485 0.000450 NO RMS Force 0.004600 0.000300 NO Maximum Displacement 0.155722 0.001800 NO RMS Displacement 0.059894 0.001200 NO Predicted change in Energy=-1.179796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680660 2.390437 -0.920660 2 6 0 1.333675 1.205602 -0.654202 3 6 0 0.772413 -0.027243 -0.890685 4 6 0 -0.698531 -0.058414 0.921183 5 6 0 -0.372477 1.169447 1.447390 6 6 0 -0.787426 2.359327 0.887687 7 1 0 1.167553 3.328512 -0.734970 8 1 0 2.224176 1.247810 -0.051617 9 1 0 0.399545 1.209144 2.195914 10 1 0 -1.644065 2.379888 0.239784 11 1 0 -0.521403 3.292722 1.345440 12 1 0 -0.129799 2.411977 -1.625447 13 1 0 1.353947 -0.920355 -0.761739 14 1 0 -0.043595 -0.116961 -1.584658 15 1 0 -1.543856 -0.148753 0.263324 16 1 0 -0.437744 -0.958323 1.445217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378864 0.000000 3 C 2.419606 1.375080 0.000000 4 C 3.360271 2.865211 2.333990 0.000000 5 C 2.864887 2.707204 2.865211 1.375080 0.000000 6 C 2.329456 2.864887 3.360271 2.419606 1.378864 7 H 1.073094 2.130932 3.382525 4.206706 3.434524 8 H 2.107909 1.076049 2.106516 3.345860 2.999295 9 H 3.344774 2.999295 3.345860 2.106516 1.076049 10 H 2.598286 3.323417 3.593272 2.702527 2.130825 11 H 2.719243 3.434524 4.206706 3.382525 2.130932 12 H 1.074259 2.130825 2.702527 3.593272 3.323417 13 H 3.382295 2.128771 1.073526 2.790669 3.496864 14 H 2.693044 2.124098 1.074949 2.590677 3.310033 15 H 3.577399 3.310033 2.590677 1.074949 2.124098 16 H 4.249988 3.496864 2.790669 1.073526 2.128771 6 7 8 9 10 6 C 0.000000 7 H 2.719243 0.000000 8 H 3.344774 2.431614 0.000000 9 H 2.107909 3.697518 2.895198 0.000000 10 H 1.074259 3.123336 4.041016 3.061605 0.000000 11 H 1.073094 2.679917 3.697518 2.431614 1.821019 12 H 2.598286 1.821019 3.061605 4.041016 2.402731 13 H 4.249988 4.253038 2.441825 3.767407 4.569762 14 H 3.577399 3.749685 3.058692 4.030837 3.482004 15 H 2.693044 4.521030 4.030837 3.058692 2.530736 16 H 3.382295 5.070222 3.767407 2.441825 3.748591 11 12 13 14 15 11 H 0.000000 12 H 3.123336 0.000000 13 H 5.070222 3.748591 0.000000 14 H 4.521030 2.530736 1.809906 0.000000 15 H 3.749685 3.482004 3.169130 2.380511 0.000000 16 H 4.253038 4.569762 2.842930 3.169130 1.809906 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189853 1.209844 1.164728 2 6 0 -0.440370 -0.001936 1.353602 3 6 0 0.189853 -1.209761 1.166995 4 6 0 0.189853 -1.209761 -1.166995 5 6 0 -0.440370 -0.001936 -1.353602 6 6 0 0.189853 1.209844 -1.164728 7 1 0 -0.339706 2.126573 1.339959 8 1 0 -1.512306 -0.000907 1.447599 9 1 0 -1.512306 -0.000907 -1.447599 10 1 0 1.261751 1.270865 -1.201365 11 1 0 -0.339706 2.126573 -1.339959 12 1 0 1.261751 1.270865 1.201365 13 1 0 -0.309136 -2.125574 1.421465 14 1 0 1.263383 -1.259845 1.190255 15 1 0 1.263383 -1.259845 -1.190255 16 1 0 -0.309136 -2.125574 -1.421465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4814908 3.4917137 2.2782426 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5433604570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.594996439 A.U. after 12 cycles Convg = 0.4314D-08 -V/T = 2.0021 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 -0.003017037 -0.004689081 0.012986805 2 6 0.001952308 0.004347331 -0.016232644 3 6 -0.004339017 -0.000029380 0.006447747 4 6 0.005417297 0.000177365 -0.005569812 5 6 -0.015555136 0.003976331 0.005332546 6 6 0.012165945 -0.004367339 -0.005715175 7 1 -0.001068734 -0.000018881 0.000674052 8 1 0.000358578 -0.000121427 -0.001289226 9 1 -0.001185711 -0.000154152 0.000612987 10 1 0.000814620 -0.000237223 0.000255413 11 1 0.000440106 0.000013093 -0.001184495 12 1 0.000421420 -0.000245555 0.000739746 13 1 -0.002198949 -0.000355702 0.005408201 14 1 0.000161484 0.000948890 0.000786853 15 1 0.000787157 0.000962149 0.000016167 16 1 0.004845668 -0.000206420 -0.003269165 ------------------------------------------------------------------- Cartesian Forces: Max 0.016232644 RMS 0.004942594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007081074 RMS 0.002270285 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 --- -0.08556 0.00602 0.01432 0.01599 0.01981 Eigenvalues --- 0.02061 0.03755 0.04997 0.05220 0.05267 Eigenvalues --- 0.05850 0.06129 0.06393 0.06565 0.06956 Eigenvalues --- 0.06969 0.07724 0.07902 0.08056 0.08103 Eigenvalues --- 0.08956 0.09012 0.11293 0.14486 0.15578 Eigenvalues --- 0.15607 0.18542 0.21928 0.36030 0.36030 Eigenvalues --- 0.36031 0.36042 0.36062 0.36063 0.36063 Eigenvalues --- 0.36065 0.36367 0.36390 0.38978 0.39526 Eigenvalues --- 0.41467 0.458131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.62245 -0.59080 -0.14794 -0.14794 0.13357 R5 A1 A25 A16 A10 1 0.13357 -0.11066 -0.11066 0.10977 0.10977 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05842 -0.14794 0.00161 -0.08556 2 R2 -0.61321 0.62245 0.00000 0.00602 3 R3 0.00364 -0.00055 -0.01581 0.01432 4 R4 0.00303 -0.00065 0.00000 0.01599 5 R5 -0.05917 0.13357 0.00000 0.01981 6 R6 -0.00001 -0.00097 0.00559 0.02061 7 R7 0.60857 -0.59080 0.00000 0.03755 8 R8 -0.00377 0.00194 0.00269 0.04997 9 R9 -0.00313 0.00041 0.00168 0.05220 10 R10 -0.05917 0.13357 0.00000 0.05267 11 R11 -0.00313 0.00041 0.00000 0.05850 12 R12 -0.00377 0.00194 -0.00482 0.06129 13 R13 0.05842 -0.14794 0.00000 0.06393 14 R14 -0.00001 -0.00097 -0.00270 0.06565 15 R15 0.00303 -0.00065 0.00000 0.06956 16 R16 0.00364 -0.00055 -0.00538 0.06969 17 A1 0.11614 -0.11066 0.00000 0.07724 18 A2 -0.02196 0.02189 -0.00076 0.07902 19 A3 -0.02567 0.02403 0.00000 0.08056 20 A4 -0.00814 0.01557 0.00194 0.08103 21 A5 0.04737 -0.03974 0.00000 0.08956 22 A6 -0.01279 0.00659 -0.00105 0.09012 23 A7 -0.00025 0.00404 -0.00252 0.11293 24 A8 -0.01102 0.00401 0.00000 0.14486 25 A9 0.01103 -0.00951 0.00000 0.15578 26 A10 -0.11462 0.10977 0.00011 0.15607 27 A11 0.02926 -0.02445 0.00000 0.18542 28 A12 0.02625 -0.02516 -0.00015 0.21928 29 A13 0.00717 -0.02766 0.00000 0.36030 30 A14 -0.04986 0.04116 0.00000 0.36030 31 A15 0.01653 -0.00722 -0.00008 0.36031 32 A16 -0.11462 0.10977 -0.00130 0.36042 33 A17 -0.04986 0.04116 -0.00002 0.36062 34 A18 0.00717 -0.02766 0.00000 0.36063 35 A19 0.02625 -0.02516 0.00000 0.36063 36 A20 0.02926 -0.02445 -0.00065 0.36065 37 A21 0.01653 -0.00722 0.00000 0.36367 38 A22 -0.00025 0.00404 -0.00057 0.36390 39 A23 0.01103 -0.00951 -0.00494 0.38978 40 A24 -0.01102 0.00401 0.00000 0.39526 41 A25 0.11614 -0.11066 0.00000 0.41467 42 A26 0.04737 -0.03974 -0.00785 0.45813 43 A27 -0.00814 0.01557 0.000001000.00000 44 A28 -0.02567 0.02403 0.000001000.00000 45 A29 -0.02196 0.02189 0.000001000.00000 46 A30 -0.01279 0.00659 0.000001000.00000 47 D1 0.05928 -0.05836 0.000001000.00000 48 D2 0.05911 -0.04964 0.000001000.00000 49 D3 0.11750 -0.10418 0.000001000.00000 50 D4 0.11733 -0.09547 0.000001000.00000 51 D5 -0.06071 0.04971 0.000001000.00000 52 D6 -0.06088 0.05843 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00335 -0.00375 0.000001000.00000 55 D9 0.00781 -0.00432 0.000001000.00000 56 D10 -0.00781 0.00432 0.000001000.00000 57 D11 -0.00445 0.00058 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00335 0.00375 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00445 -0.00058 0.000001000.00000 62 D16 0.06206 -0.05756 0.000001000.00000 63 D17 0.12015 -0.08924 0.000001000.00000 64 D18 -0.05841 0.05011 0.000001000.00000 65 D19 0.05951 -0.06462 0.000001000.00000 66 D20 0.11760 -0.09630 0.000001000.00000 67 D21 -0.06096 0.04305 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00608 -0.00698 0.000001000.00000 70 D24 0.01024 -0.00683 0.000001000.00000 71 D25 -0.01024 0.00683 0.000001000.00000 72 D26 -0.00415 -0.00015 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00608 0.00698 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00415 0.00015 0.000001000.00000 77 D31 -0.06206 0.05756 0.000001000.00000 78 D32 -0.05951 0.06462 0.000001000.00000 79 D33 0.05841 -0.05011 0.000001000.00000 80 D34 0.06096 -0.04305 0.000001000.00000 81 D35 -0.12015 0.08924 0.000001000.00000 82 D36 -0.11760 0.09630 0.000001000.00000 83 D37 -0.05928 0.05836 0.000001000.00000 84 D38 0.06071 -0.04971 0.000001000.00000 85 D39 -0.11750 0.10418 0.000001000.00000 86 D40 -0.05911 0.04964 0.000001000.00000 87 D41 0.06088 -0.05843 0.000001000.00000 88 D42 -0.11733 0.09547 0.000001000.00000 RFO step: Lambda0=3.021126941D-05 Lambda=-1.17749303D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.05374563 RMS(Int)= 0.00134979 Iteration 2 RMS(Cart)= 0.00197597 RMS(Int)= 0.00037173 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00037172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037172 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60568 -0.00601 0.00000 0.00044 0.00046 2.60614 R2 4.40203 -0.00518 0.00000 -0.18218 -0.18208 4.21996 R3 2.02785 -0.00038 0.00000 -0.00029 -0.00029 2.02756 R4 2.03005 -0.00081 0.00000 -0.00138 -0.00138 2.02868 R5 2.59852 -0.00104 0.00000 0.00536 0.00534 2.60386 R6 2.03344 -0.00043 0.00000 -0.00049 -0.00049 2.03295 R7 4.41060 -0.00708 0.00000 -0.19326 -0.19336 4.21724 R8 2.02867 -0.00025 0.00000 -0.00093 -0.00093 2.02774 R9 2.03136 -0.00071 0.00000 -0.00204 -0.00204 2.02932 R10 2.59852 -0.00104 0.00000 0.00536 0.00534 2.60386 R11 2.03136 -0.00071 0.00000 -0.00204 -0.00204 2.02932 R12 2.02867 -0.00025 0.00000 -0.00093 -0.00093 2.02774 R13 2.60568 -0.00601 0.00000 0.00044 0.00046 2.60614 R14 2.03344 -0.00043 0.00000 -0.00049 -0.00049 2.03295 R15 2.03005 -0.00081 0.00000 -0.00138 -0.00138 2.02868 R16 2.02785 -0.00038 0.00000 -0.00029 -0.00029 2.02756 A1 1.70821 0.00244 0.00000 0.04895 0.04876 1.75697 A2 2.09768 0.00022 0.00000 0.00503 0.00441 2.10209 A3 2.09590 -0.00040 0.00000 -0.00791 -0.00747 2.08843 A4 1.73483 0.00020 0.00000 0.00448 0.00407 1.73889 A5 1.60491 -0.00286 0.00000 -0.03412 -0.03396 1.57095 A6 2.02451 0.00020 0.00000 -0.00566 -0.00578 2.01874 A7 2.14583 -0.00045 0.00000 -0.01016 -0.01088 2.13495 A8 2.05606 -0.00017 0.00000 -0.00114 -0.00178 2.05427 A9 2.05925 -0.00007 0.00000 -0.00173 -0.00237 2.05688 A10 1.70692 0.00255 0.00000 0.05097 0.05074 1.75766 A11 2.09917 0.00050 0.00000 0.00493 0.00550 2.10467 A12 2.08944 -0.00046 0.00000 -0.00477 -0.00434 2.08510 A13 1.81012 -0.00246 0.00000 -0.04143 -0.04148 1.76864 A14 1.59244 -0.00289 0.00000 -0.03094 -0.03092 1.56151 A15 2.00350 0.00110 0.00000 0.00773 0.00667 2.01017 A16 1.70692 0.00255 0.00000 0.05097 0.05074 1.75766 A17 1.59244 -0.00289 0.00000 -0.03094 -0.03092 1.56151 A18 1.81012 -0.00246 0.00000 -0.04143 -0.04148 1.76864 A19 2.08944 -0.00046 0.00000 -0.00477 -0.00434 2.08510 A20 2.09917 0.00050 0.00000 0.00493 0.00550 2.10467 A21 2.00350 0.00110 0.00000 0.00773 0.00667 2.01017 A22 2.14583 -0.00045 0.00000 -0.01016 -0.01088 2.13495 A23 2.05925 -0.00007 0.00000 -0.00173 -0.00237 2.05688 A24 2.05606 -0.00017 0.00000 -0.00114 -0.00178 2.05427 A25 1.70821 0.00244 0.00000 0.04895 0.04876 1.75697 A26 1.60491 -0.00286 0.00000 -0.03412 -0.03396 1.57095 A27 1.73483 0.00020 0.00000 0.00448 0.00407 1.73889 A28 2.09590 -0.00040 0.00000 -0.00791 -0.00747 2.08843 A29 2.09768 0.00022 0.00000 0.00503 0.00441 2.10209 A30 2.02451 0.00020 0.00000 -0.00566 -0.00578 2.01874 D1 1.31515 -0.00473 0.00000 -0.09418 -0.09435 1.22080 D2 -1.59758 -0.00121 0.00000 -0.02741 -0.02758 -1.62516 D3 -3.12264 -0.00285 0.00000 -0.05578 -0.05569 3.10485 D4 0.24782 0.00066 0.00000 0.01099 0.01108 0.25890 D5 -0.37584 -0.00275 0.00000 -0.08184 -0.08179 -0.45764 D6 2.99462 0.00077 0.00000 -0.01506 -0.01502 2.97959 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10725 0.00063 0.00000 0.00826 0.00874 -2.09851 D9 2.13818 0.00098 0.00000 0.02041 0.02085 2.15903 D10 -2.13818 -0.00098 0.00000 -0.02041 -0.02085 -2.15903 D11 2.03776 -0.00035 0.00000 -0.01215 -0.01211 2.02565 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10725 -0.00063 0.00000 -0.00826 -0.00874 2.09851 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03776 0.00035 0.00000 0.01215 0.01211 -2.02565 D16 -1.31447 0.00467 0.00000 0.09311 0.09332 -1.22116 D17 3.03287 0.00575 0.00000 0.10712 0.10704 3.13991 D18 0.35983 0.00271 0.00000 0.08601 0.08593 0.44577 D19 1.59786 0.00114 0.00000 0.02629 0.02652 1.62438 D20 -0.33798 0.00222 0.00000 0.04030 0.04024 -0.29774 D21 -3.01102 -0.00083 0.00000 0.01919 0.01914 -2.99188 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09834 -0.00069 0.00000 -0.00479 -0.00520 2.09314 D24 -2.16178 -0.00071 0.00000 -0.01137 -0.01077 -2.17255 D25 2.16178 0.00071 0.00000 0.01137 0.01077 2.17255 D26 -2.02306 0.00002 0.00000 0.00659 0.00557 -2.01749 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09834 0.00069 0.00000 0.00479 0.00520 -2.09314 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02306 -0.00002 0.00000 -0.00659 -0.00557 2.01749 D31 1.31447 -0.00467 0.00000 -0.09311 -0.09332 1.22116 D32 -1.59786 -0.00114 0.00000 -0.02629 -0.02652 -1.62438 D33 -0.35983 -0.00271 0.00000 -0.08601 -0.08593 -0.44577 D34 3.01102 0.00083 0.00000 -0.01919 -0.01914 2.99188 D35 -3.03287 -0.00575 0.00000 -0.10712 -0.10704 -3.13991 D36 0.33798 -0.00222 0.00000 -0.04030 -0.04024 0.29774 D37 -1.31515 0.00473 0.00000 0.09418 0.09435 -1.22080 D38 0.37584 0.00275 0.00000 0.08184 0.08179 0.45764 D39 3.12264 0.00285 0.00000 0.05578 0.05569 -3.10485 D40 1.59758 0.00121 0.00000 0.02741 0.02758 1.62516 D41 -2.99462 -0.00077 0.00000 0.01506 0.01502 -2.97959 D42 -0.24782 -0.00066 0.00000 -0.01099 -0.01108 -0.25890 Item Value Threshold Converged? Maximum Force 0.007081 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.145652 0.001800 NO RMS Displacement 0.053810 0.001200 NO Predicted change in Energy=-6.399718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656398 2.388762 -0.878327 2 6 0 1.336656 1.206415 -0.675241 3 6 0 0.742540 -0.024625 -0.848989 4 6 0 -0.663919 -0.054429 0.883448 5 6 0 -0.392464 1.169774 1.454642 6 6 0 -0.750964 2.358939 0.855223 7 1 0 1.138811 3.330721 -0.701720 8 1 0 2.253920 1.247138 -0.114624 9 1 0 0.344021 1.206665 2.237937 10 1 0 -1.584513 2.382916 0.179139 11 1 0 -0.494816 3.296103 1.310536 12 1 0 -0.176945 2.412744 -1.554664 13 1 0 1.298738 -0.927423 -0.684663 14 1 0 -0.093468 -0.118243 -1.516462 15 1 0 -1.487362 -0.147780 0.200499 16 1 0 -0.373560 -0.962861 1.375229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379108 0.000000 3 C 2.415102 1.377905 0.000000 4 C 3.288809 2.832232 2.231670 0.000000 5 C 2.833512 2.743648 2.832232 1.377905 0.000000 6 C 2.233104 2.833512 3.288809 2.415102 1.379108 7 H 1.072940 2.133663 3.381873 4.149919 3.415318 8 H 2.106804 1.075789 2.107354 3.347238 3.077650 9 H 3.347541 3.077650 3.347238 2.107354 1.075789 10 H 2.477892 3.263027 3.502638 2.698925 2.125935 11 H 2.634328 3.415318 4.149919 3.381873 2.133663 12 H 1.073531 2.125935 2.698925 3.502638 3.263027 13 H 3.383370 2.134196 1.073035 2.659532 3.440207 14 H 2.693434 2.123117 1.073868 2.467600 3.252052 15 H 3.491936 3.252052 2.467600 1.073868 2.123117 16 H 4.168057 3.440207 2.659532 1.073035 2.134196 6 7 8 9 10 6 C 0.000000 7 H 2.634328 0.000000 8 H 3.347541 2.435050 0.000000 9 H 2.106804 3.712801 3.030494 0.000000 10 H 1.073531 3.015085 4.013708 3.056380 0.000000 11 H 1.072940 2.592125 3.712801 2.435050 1.816978 12 H 2.477892 1.816978 3.056380 4.013708 2.233430 13 H 4.168057 4.261181 2.442546 3.742647 4.474107 14 H 3.491936 3.752021 3.056082 4.005282 3.369580 15 H 2.693434 4.450927 4.005282 3.056082 2.532651 16 H 3.383370 5.003582 3.742647 2.442546 3.753832 11 12 13 14 15 11 H 0.000000 12 H 3.015085 0.000000 13 H 5.003582 3.753832 0.000000 14 H 4.450927 2.532651 1.812429 0.000000 15 H 3.752021 3.369580 3.025509 2.211733 0.000000 16 H 4.261181 4.474107 2.653486 3.025509 1.812429 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711782 0.992747 1.116552 2 6 0 -0.383112 0.194010 1.371824 3 6 0 -0.383112 -1.159907 1.115835 4 6 0 -0.383112 -1.159907 -1.115835 5 6 0 -0.383112 0.194010 -1.371824 6 6 0 0.711782 0.992747 -1.116552 7 1 0 0.667342 2.049630 1.296062 8 1 0 -1.332926 0.678370 1.515247 9 1 0 -1.332926 0.678370 -1.515247 10 1 0 1.695125 0.562046 -1.116715 11 1 0 0.667342 2.049630 -1.296062 12 1 0 1.695125 0.562046 1.116715 13 1 0 -1.250407 -1.755493 1.326743 14 1 0 0.547517 -1.695652 1.105867 15 1 0 0.547517 -1.695652 -1.105867 16 1 0 -1.250407 -1.755493 -1.326743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5079066 3.6394200 2.3368585 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4275876549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.600781110 A.U. after 14 cycles Convg = 0.2218D-08 -V/T = 2.0019 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 -0.002880196 -0.002958713 0.008658086 2 6 0.000988749 0.001643657 -0.009603835 3 6 -0.003967774 0.001023834 0.006345845 4 6 0.005376196 0.001221841 -0.005163800 5 6 -0.009221566 0.001427290 0.002972951 6 6 0.007929367 -0.002729648 -0.004656837 7 1 0.000245118 -0.000151721 -0.000455303 8 1 0.000449770 -0.000162115 -0.000766314 9 1 -0.000654613 -0.000185518 0.000594035 10 1 -0.000985885 0.000076818 0.001605990 11 1 -0.000392550 -0.000165234 0.000330159 12 1 0.001367419 0.000126686 -0.001292745 13 1 -0.000133243 0.000210231 0.001559301 14 1 0.001642893 0.000219672 -0.001627646 15 1 -0.001258501 0.000158189 0.001946211 16 1 0.001494815 0.000244731 -0.000446097 ------------------------------------------------------------------- Cartesian Forces: Max 0.009603835 RMS 0.003275791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003208576 RMS 0.001077122 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 --- -0.08545 0.00600 0.01513 0.01624 0.02014 Eigenvalues --- 0.02165 0.03903 0.04814 0.05198 0.05259 Eigenvalues --- 0.06097 0.06105 0.06338 0.06493 0.06761 Eigenvalues --- 0.07419 0.07871 0.08075 0.08217 0.08315 Eigenvalues --- 0.08784 0.09348 0.11496 0.15197 0.15323 Eigenvalues --- 0.15340 0.18907 0.21836 0.36030 0.36030 Eigenvalues --- 0.36031 0.36042 0.36062 0.36063 0.36063 Eigenvalues --- 0.36065 0.36367 0.36391 0.38966 0.39445 Eigenvalues --- 0.41485 0.458661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.62291 -0.59458 -0.14738 -0.14738 0.13341 R5 A1 A25 A16 A10 1 0.13341 -0.10919 -0.10919 0.10828 0.10828 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05845 -0.14738 0.00070 -0.08545 2 R2 -0.61297 0.62291 0.00000 0.00600 3 R3 0.00368 -0.00055 0.00000 0.01513 4 R4 0.00305 -0.00065 -0.00701 0.01624 5 R5 -0.05879 0.13341 0.00000 0.02014 6 R6 -0.00001 -0.00099 -0.00394 0.02165 7 R7 0.60974 -0.59458 0.00000 0.03903 8 R8 -0.00374 0.00192 0.00114 0.04814 9 R9 -0.00311 0.00040 0.00000 0.05198 10 R10 -0.05879 0.13341 0.00186 0.05259 11 R11 -0.00311 0.00040 0.00000 0.06097 12 R12 -0.00374 0.00192 0.00053 0.06105 13 R13 0.05845 -0.14738 0.00000 0.06338 14 R14 -0.00001 -0.00099 -0.00045 0.06493 15 R15 0.00305 -0.00065 0.00000 0.06761 16 R16 0.00368 -0.00055 -0.00040 0.07419 17 A1 0.11566 -0.10919 0.00000 0.07871 18 A2 -0.02477 0.02344 -0.00001 0.08075 19 A3 -0.02648 0.02483 0.00000 0.08217 20 A4 -0.00763 0.01521 -0.00156 0.08315 21 A5 0.04817 -0.04072 0.00000 0.08784 22 A6 -0.01339 0.00753 -0.00060 0.09348 23 A7 -0.00018 0.00510 -0.00060 0.11496 24 A8 -0.01053 0.00293 0.00000 0.15197 25 A9 0.01051 -0.00997 0.00000 0.15323 26 A10 -0.11468 0.10828 -0.00008 0.15340 27 A11 0.02777 -0.02293 0.00000 0.18907 28 A12 0.02630 -0.02464 -0.00079 0.21836 29 A13 0.00727 -0.02689 0.00000 0.36030 30 A14 -0.04960 0.04046 0.00000 0.36030 31 A15 0.01475 -0.00608 -0.00010 0.36031 32 A16 -0.11468 0.10828 -0.00041 0.36042 33 A17 -0.04960 0.04046 0.00011 0.36062 34 A18 0.00727 -0.02689 0.00000 0.36063 35 A19 0.02630 -0.02464 0.00000 0.36063 36 A20 0.02777 -0.02293 -0.00017 0.36065 37 A21 0.01475 -0.00608 0.00000 0.36367 38 A22 -0.00018 0.00510 0.00000 0.36391 39 A23 0.01051 -0.00997 -0.00176 0.38966 40 A24 -0.01053 0.00293 0.00000 0.39445 41 A25 0.11566 -0.10919 0.00000 0.41485 42 A26 0.04817 -0.04072 -0.00494 0.45866 43 A27 -0.00763 0.01521 0.000001000.00000 44 A28 -0.02648 0.02483 0.000001000.00000 45 A29 -0.02477 0.02344 0.000001000.00000 46 A30 -0.01339 0.00753 0.000001000.00000 47 D1 0.05866 -0.05753 0.000001000.00000 48 D2 0.05773 -0.04827 0.000001000.00000 49 D3 0.11821 -0.10394 0.000001000.00000 50 D4 0.11728 -0.09468 0.000001000.00000 51 D5 -0.06003 0.04897 0.000001000.00000 52 D6 -0.06096 0.05822 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00388 -0.00452 0.000001000.00000 55 D9 0.00903 -0.00575 0.000001000.00000 56 D10 -0.00903 0.00575 0.000001000.00000 57 D11 -0.00516 0.00123 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00388 0.00452 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00516 -0.00123 0.000001000.00000 62 D16 0.06048 -0.05496 0.000001000.00000 63 D17 0.12004 -0.08786 0.000001000.00000 64 D18 -0.05852 0.04997 0.000001000.00000 65 D19 0.05803 -0.06215 0.000001000.00000 66 D20 0.11759 -0.09505 0.000001000.00000 67 D21 -0.06096 0.04278 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00508 -0.00596 0.000001000.00000 70 D24 0.01000 -0.00567 0.000001000.00000 71 D25 -0.01000 0.00567 0.000001000.00000 72 D26 -0.00492 -0.00029 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00508 0.00596 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00492 0.00029 0.000001000.00000 77 D31 -0.06048 0.05496 0.000001000.00000 78 D32 -0.05803 0.06215 0.000001000.00000 79 D33 0.05852 -0.04997 0.000001000.00000 80 D34 0.06096 -0.04278 0.000001000.00000 81 D35 -0.12004 0.08786 0.000001000.00000 82 D36 -0.11759 0.09505 0.000001000.00000 83 D37 -0.05866 0.05753 0.000001000.00000 84 D38 0.06003 -0.04897 0.000001000.00000 85 D39 -0.11821 0.10394 0.000001000.00000 86 D40 -0.05773 0.04827 0.000001000.00000 87 D41 0.06096 -0.05822 0.000001000.00000 88 D42 -0.11728 0.09468 0.000001000.00000 RFO step: Lambda0=5.702653341D-06 Lambda=-3.32877539D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03317007 RMS(Int)= 0.00102076 Iteration 2 RMS(Cart)= 0.00156509 RMS(Int)= 0.00032069 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00032069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032069 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60614 -0.00321 0.00000 -0.00098 -0.00096 2.60517 R2 4.21996 -0.00140 0.00000 -0.12719 -0.12714 4.09281 R3 2.02756 -0.00010 0.00000 0.00014 0.00014 2.02770 R4 2.02868 -0.00024 0.00000 -0.00036 -0.00036 2.02832 R5 2.60386 -0.00145 0.00000 0.00182 0.00181 2.60567 R6 2.03295 -0.00002 0.00000 0.00076 0.00076 2.03370 R7 4.21724 -0.00223 0.00000 -0.13669 -0.13674 4.08051 R8 2.02774 -0.00001 0.00000 -0.00019 -0.00019 2.02755 R9 2.02932 -0.00029 0.00000 -0.00124 -0.00124 2.02808 R10 2.60386 -0.00145 0.00000 0.00182 0.00181 2.60567 R11 2.02932 -0.00029 0.00000 -0.00124 -0.00124 2.02808 R12 2.02774 -0.00001 0.00000 -0.00019 -0.00019 2.02755 R13 2.60614 -0.00321 0.00000 -0.00098 -0.00096 2.60517 R14 2.03295 -0.00002 0.00000 0.00076 0.00076 2.03370 R15 2.02868 -0.00024 0.00000 -0.00036 -0.00036 2.02832 R16 2.02756 -0.00010 0.00000 0.00014 0.00014 2.02770 A1 1.75697 0.00114 0.00000 0.04312 0.04288 1.79984 A2 2.10209 -0.00033 0.00000 -0.00543 -0.00661 2.09549 A3 2.08843 -0.00035 0.00000 -0.00985 -0.01046 2.07797 A4 1.73889 0.00058 0.00000 0.01750 0.01748 1.75638 A5 1.57095 -0.00007 0.00000 0.00086 0.00113 1.57208 A6 2.01874 -0.00001 0.00000 -0.01062 -0.01109 2.00765 A7 2.13495 -0.00062 0.00000 -0.01203 -0.01267 2.12228 A8 2.05427 0.00013 0.00000 -0.00057 -0.00105 2.05323 A9 2.05688 0.00003 0.00000 -0.00207 -0.00252 2.05436 A10 1.75766 0.00118 0.00000 0.04482 0.04456 1.80223 A11 2.10467 -0.00029 0.00000 -0.00805 -0.00808 2.09658 A12 2.08510 -0.00041 0.00000 -0.00713 -0.00783 2.07727 A13 1.76864 -0.00047 0.00000 -0.01710 -0.01685 1.75179 A14 1.56151 0.00019 0.00000 0.01056 0.01068 1.57220 A15 2.01017 0.00031 0.00000 -0.00186 -0.00200 2.00816 A16 1.75766 0.00118 0.00000 0.04482 0.04456 1.80223 A17 1.56151 0.00019 0.00000 0.01056 0.01068 1.57220 A18 1.76864 -0.00047 0.00000 -0.01710 -0.01685 1.75179 A19 2.08510 -0.00041 0.00000 -0.00713 -0.00783 2.07727 A20 2.10467 -0.00029 0.00000 -0.00805 -0.00808 2.09658 A21 2.01017 0.00031 0.00000 -0.00186 -0.00200 2.00816 A22 2.13495 -0.00062 0.00000 -0.01203 -0.01267 2.12228 A23 2.05688 0.00003 0.00000 -0.00207 -0.00252 2.05436 A24 2.05427 0.00013 0.00000 -0.00057 -0.00105 2.05323 A25 1.75697 0.00114 0.00000 0.04312 0.04288 1.79984 A26 1.57095 -0.00007 0.00000 0.00086 0.00113 1.57208 A27 1.73889 0.00058 0.00000 0.01750 0.01748 1.75638 A28 2.08843 -0.00035 0.00000 -0.00985 -0.01046 2.07797 A29 2.10209 -0.00033 0.00000 -0.00543 -0.00661 2.09549 A30 2.01874 -0.00001 0.00000 -0.01062 -0.01109 2.00765 D1 1.22080 -0.00206 0.00000 -0.08327 -0.08337 1.13743 D2 -1.62516 -0.00029 0.00000 -0.02596 -0.02603 -1.65119 D3 3.10485 -0.00071 0.00000 -0.03471 -0.03494 3.06991 D4 0.25890 0.00106 0.00000 0.02260 0.02240 0.28130 D5 -0.45764 -0.00256 0.00000 -0.10738 -0.10716 -0.56480 D6 2.97959 -0.00080 0.00000 -0.05008 -0.04982 2.92977 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09851 0.00025 0.00000 0.00515 0.00523 -2.09328 D9 2.15903 0.00022 0.00000 0.01435 0.01479 2.17382 D10 -2.15903 -0.00022 0.00000 -0.01435 -0.01479 -2.17382 D11 2.02565 0.00003 0.00000 -0.00920 -0.00956 2.01609 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09851 -0.00025 0.00000 -0.00515 -0.00523 2.09328 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02565 -0.00003 0.00000 0.00920 0.00956 -2.01609 D16 -1.22116 0.00204 0.00000 0.08240 0.08252 -1.13864 D17 3.13991 0.00192 0.00000 0.07555 0.07567 -3.06760 D18 0.44577 0.00286 0.00000 0.11931 0.11915 0.56492 D19 1.62438 0.00029 0.00000 0.02525 0.02539 1.64976 D20 -0.29774 0.00016 0.00000 0.01840 0.01854 -0.27920 D21 -2.99188 0.00110 0.00000 0.06216 0.06202 -2.92987 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09314 -0.00027 0.00000 -0.00065 -0.00023 2.09291 D24 -2.17255 0.00005 0.00000 -0.00171 -0.00150 -2.17405 D25 2.17255 -0.00005 0.00000 0.00171 0.00150 2.17405 D26 -2.01749 -0.00032 0.00000 0.00106 0.00127 -2.01622 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09314 0.00027 0.00000 0.00065 0.00023 -2.09291 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01749 0.00032 0.00000 -0.00106 -0.00127 2.01622 D31 1.22116 -0.00204 0.00000 -0.08240 -0.08252 1.13864 D32 -1.62438 -0.00029 0.00000 -0.02525 -0.02539 -1.64976 D33 -0.44577 -0.00286 0.00000 -0.11931 -0.11915 -0.56492 D34 2.99188 -0.00110 0.00000 -0.06216 -0.06202 2.92987 D35 -3.13991 -0.00192 0.00000 -0.07555 -0.07567 3.06760 D36 0.29774 -0.00016 0.00000 -0.01840 -0.01854 0.27920 D37 -1.22080 0.00206 0.00000 0.08327 0.08337 -1.13743 D38 0.45764 0.00256 0.00000 0.10738 0.10716 0.56480 D39 -3.10485 0.00071 0.00000 0.03471 0.03494 -3.06991 D40 1.62516 0.00029 0.00000 0.02596 0.02603 1.65119 D41 -2.97959 0.00080 0.00000 0.05008 0.04982 -2.92977 D42 -0.25890 -0.00106 0.00000 -0.02260 -0.02240 -0.28130 Item Value Threshold Converged? Maximum Force 0.003209 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.125798 0.001800 NO RMS Displacement 0.033254 0.001200 NO Predicted change in Energy=-1.910491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640761 2.385324 -0.847747 2 6 0 1.340483 1.206332 -0.703180 3 6 0 0.721309 -0.020186 -0.819544 4 6 0 -0.639547 -0.049024 0.856722 5 6 0 -0.419014 1.169047 1.464120 6 6 0 -0.724200 2.356399 0.833574 7 1 0 1.132573 3.325404 -0.687343 8 1 0 2.280827 1.244613 -0.181193 9 1 0 0.284459 1.202308 2.277877 10 1 0 -1.558260 2.388969 0.158786 11 1 0 -0.481941 3.291191 1.301372 12 1 0 -0.191564 2.417930 -1.524672 13 1 0 1.273313 -0.921677 -0.635706 14 1 0 -0.106196 -0.123631 -1.495061 15 1 0 -1.468948 -0.152509 0.183540 16 1 0 -0.330982 -0.955673 1.340420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378598 0.000000 3 C 2.407023 1.378864 0.000000 4 C 3.235808 2.815978 2.159312 0.000000 5 C 2.819074 2.791847 2.815978 1.378864 0.000000 6 C 2.165824 2.819074 3.235808 2.407023 1.378598 7 H 1.073014 2.129305 3.373365 4.112337 3.418493 8 H 2.106023 1.076189 2.106966 3.358474 3.162579 9 H 3.360953 3.162579 3.358474 2.106966 1.076189 10 H 2.418432 3.247202 3.457975 2.697213 2.118959 11 H 2.588390 3.418493 4.112337 3.373365 2.129305 12 H 1.073339 2.118959 2.697213 3.457975 3.247202 13 H 3.373624 2.130138 1.072935 2.578352 3.412385 14 H 2.696630 2.118669 1.073214 2.412657 3.244322 15 H 3.457603 3.244322 2.412657 1.073214 2.118669 16 H 4.110307 3.412385 2.578352 1.072935 2.130138 6 7 8 9 10 6 C 0.000000 7 H 2.588390 0.000000 8 H 3.360953 2.429890 0.000000 9 H 2.106023 3.744245 3.167697 0.000000 10 H 1.073339 2.972108 4.020413 3.048660 0.000000 11 H 1.073014 2.561799 3.744245 2.429890 1.810516 12 H 2.418432 1.810516 3.048660 4.020413 2.168577 13 H 4.110307 4.249726 2.431970 3.738732 4.428250 14 H 3.457603 3.752706 3.048970 4.018183 3.340188 15 H 2.696630 4.429698 4.018183 3.048970 2.543167 16 H 3.373624 4.957968 3.738732 2.431970 3.753545 11 12 13 14 15 11 H 0.000000 12 H 2.972108 0.000000 13 H 4.957968 3.753545 0.000000 14 H 4.429698 2.543167 1.810639 0.000000 15 H 3.752706 3.340188 2.963575 2.162320 0.000000 16 H 4.249726 4.428250 2.545583 2.963575 1.810639 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178565 1.203590 1.082912 2 6 0 -0.415960 -0.000194 1.395924 3 6 0 0.178565 -1.203431 1.079656 4 6 0 0.178565 -1.203431 -1.079656 5 6 0 -0.415960 -0.000194 -1.395924 6 6 0 0.178565 1.203590 -1.082912 7 1 0 -0.335373 2.124475 1.280899 8 1 0 -1.475614 0.000225 1.583848 9 1 0 -1.475614 0.000225 -1.583848 10 1 0 1.249723 1.271959 -1.084289 11 1 0 -0.335373 2.124475 -1.280899 12 1 0 1.249723 1.271959 1.084289 13 1 0 -0.335391 -2.125243 1.272792 14 1 0 1.249636 -1.271206 1.081160 15 1 0 1.249636 -1.271206 -1.081160 16 1 0 -0.335391 -2.125243 -1.272792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505097 3.7144697 2.3672651 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5937938520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602580964 A.U. after 14 cycles Convg = 0.1555D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001583016 0.000870496 0.001907763 2 6 0.000878874 0.000679950 -0.000216120 3 6 -0.002409629 -0.001490106 0.002794316 4 6 0.002263794 -0.001391071 -0.002962278 5 6 -0.000042195 0.000660432 0.000918428 6 6 0.001526552 0.000936391 -0.001922518 7 1 0.000454493 0.000307197 -0.000425314 8 1 -0.000081683 -0.000080592 0.000128767 9 1 0.000110557 -0.000076518 -0.000108029 10 1 -0.000990174 0.000219520 0.000799790 11 1 -0.000327878 0.000290617 0.000538389 12 1 0.000575280 0.000252694 -0.001128493 13 1 0.000725491 -0.000245800 -0.000776534 14 1 0.000766760 -0.000308110 -0.001454872 15 1 -0.001260717 -0.000351074 0.001042518 16 1 -0.000606508 -0.000274026 0.000864186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962278 RMS 0.001121546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002049495 RMS 0.000643003 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 --- -0.08543 0.00595 0.01433 0.01583 0.02049 Eigenvalues --- 0.02137 0.04078 0.04614 0.05218 0.05240 Eigenvalues --- 0.05934 0.06350 0.06393 0.06519 0.06584 Eigenvalues --- 0.07457 0.07881 0.08198 0.08331 0.08502 Eigenvalues --- 0.08754 0.09691 0.11768 0.15063 0.15063 Eigenvalues --- 0.15853 0.19204 0.21792 0.36030 0.36030 Eigenvalues --- 0.36032 0.36044 0.36063 0.36063 0.36063 Eigenvalues --- 0.36067 0.36367 0.36391 0.38941 0.39445 Eigenvalues --- 0.41536 0.459551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.62301 -0.59896 -0.14709 -0.14709 0.13307 R5 A16 A10 A1 A25 1 0.13307 0.10794 0.10794 -0.10772 -0.10772 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05832 -0.14709 0.00031 -0.08543 2 R2 -0.61269 0.62301 0.00000 0.00595 3 R3 0.00370 -0.00058 0.00000 0.01433 4 R4 0.00307 -0.00067 -0.00137 0.01583 5 R5 -0.05846 0.13307 0.00000 0.02049 6 R6 0.00000 -0.00097 0.00065 0.02137 7 R7 0.61102 -0.59896 0.00000 0.04078 8 R8 -0.00372 0.00188 -0.00016 0.04614 9 R9 -0.00310 0.00036 0.00000 0.05218 10 R10 -0.05846 0.13307 -0.00027 0.05240 11 R11 -0.00310 0.00036 0.00031 0.05934 12 R12 -0.00372 0.00188 0.00000 0.06350 13 R13 0.05832 -0.14709 0.00000 0.06393 14 R14 0.00000 -0.00097 0.00059 0.06519 15 R15 0.00307 -0.00067 0.00000 0.06584 16 R16 0.00370 -0.00058 0.00281 0.07457 17 A1 0.11557 -0.10772 0.00000 0.07881 18 A2 -0.02948 0.02649 0.00021 0.08198 19 A3 -0.03104 0.02817 0.00000 0.08331 20 A4 -0.00649 0.01513 -0.00201 0.08502 21 A5 0.04909 -0.04110 0.00000 0.08754 22 A6 -0.01594 0.01004 -0.00003 0.09691 23 A7 -0.00008 0.00546 0.00097 0.11768 24 A8 -0.00996 0.00207 -0.00019 0.15063 25 A9 0.00992 -0.01013 0.00000 0.15063 26 A10 -0.11512 0.10794 0.00000 0.15853 27 A11 0.02933 -0.02422 0.00000 0.19204 28 A12 0.03110 -0.02785 0.00267 0.21792 29 A13 0.00622 -0.02537 0.00000 0.36030 30 A14 -0.04948 0.04024 0.00000 0.36030 31 A15 0.01577 -0.00719 0.00020 0.36032 32 A16 -0.11512 0.10794 0.00050 0.36044 33 A17 -0.04948 0.04024 0.00042 0.36063 34 A18 0.00622 -0.02537 0.00000 0.36063 35 A19 0.03110 -0.02785 0.00000 0.36063 36 A20 0.02933 -0.02422 0.00072 0.36067 37 A21 0.01577 -0.00719 0.00000 0.36367 38 A22 -0.00008 0.00546 -0.00005 0.36391 39 A23 0.00992 -0.01013 -0.00050 0.38941 40 A24 -0.00996 0.00207 0.00000 0.39445 41 A25 0.11557 -0.10772 0.00000 0.41536 42 A26 0.04909 -0.04110 0.00348 0.45955 43 A27 -0.00649 0.01513 0.000001000.00000 44 A28 -0.03104 0.02817 0.000001000.00000 45 A29 -0.02948 0.02649 0.000001000.00000 46 A30 -0.01594 0.01004 0.000001000.00000 47 D1 0.05808 -0.05788 0.000001000.00000 48 D2 0.05654 -0.04749 0.000001000.00000 49 D3 0.11790 -0.10278 0.000001000.00000 50 D4 0.11636 -0.09239 0.000001000.00000 51 D5 -0.05885 0.04581 0.000001000.00000 52 D6 -0.06039 0.05620 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00322 -0.00347 0.000001000.00000 55 D9 0.00985 -0.00653 0.000001000.00000 56 D10 -0.00985 0.00653 0.000001000.00000 57 D11 -0.00663 0.00306 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00322 0.00347 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00663 -0.00306 0.000001000.00000 62 D16 0.05897 -0.05153 0.000001000.00000 63 D17 0.11894 -0.08492 0.000001000.00000 64 D18 -0.05804 0.05129 0.000001000.00000 65 D19 0.05667 -0.05957 0.000001000.00000 66 D20 0.11663 -0.09296 0.000001000.00000 67 D21 -0.06034 0.04326 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00295 -0.00308 0.000001000.00000 70 D24 0.00953 -0.00449 0.000001000.00000 71 D25 -0.00953 0.00449 0.000001000.00000 72 D26 -0.00658 0.00141 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00295 0.00308 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00658 -0.00141 0.000001000.00000 77 D31 -0.05897 0.05153 0.000001000.00000 78 D32 -0.05667 0.05957 0.000001000.00000 79 D33 0.05804 -0.05129 0.000001000.00000 80 D34 0.06034 -0.04326 0.000001000.00000 81 D35 -0.11894 0.08492 0.000001000.00000 82 D36 -0.11663 0.09296 0.000001000.00000 83 D37 -0.05808 0.05788 0.000001000.00000 84 D38 0.05885 -0.04581 0.000001000.00000 85 D39 -0.11790 0.10278 0.000001000.00000 86 D40 -0.05654 0.04749 0.000001000.00000 87 D41 0.06039 -0.05620 0.000001000.00000 88 D42 -0.11636 0.09239 0.000001000.00000 RFO step: Lambda0=1.143697576D-06 Lambda=-3.67513423D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00850276 RMS(Int)= 0.00010541 Iteration 2 RMS(Cart)= 0.00008151 RMS(Int)= 0.00005721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005721 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60517 0.00136 0.00000 0.00426 0.00426 2.60943 R2 4.09281 -0.00049 0.00000 -0.03861 -0.03861 4.05420 R3 2.02770 0.00041 0.00000 0.00142 0.00142 2.02912 R4 2.02832 0.00027 0.00000 0.00090 0.00090 2.02922 R5 2.60567 0.00205 0.00000 0.00539 0.00539 2.61107 R6 2.03370 -0.00001 0.00000 -0.00003 -0.00003 2.03367 R7 4.08051 -0.00058 0.00000 -0.03301 -0.03301 4.04749 R8 2.02755 0.00045 0.00000 0.00149 0.00149 2.02904 R9 2.02808 0.00035 0.00000 0.00110 0.00110 2.02918 R10 2.60567 0.00205 0.00000 0.00539 0.00539 2.61107 R11 2.02808 0.00035 0.00000 0.00110 0.00110 2.02918 R12 2.02755 0.00045 0.00000 0.00149 0.00149 2.02904 R13 2.60517 0.00136 0.00000 0.00426 0.00426 2.60943 R14 2.03370 -0.00001 0.00000 -0.00003 -0.00003 2.03367 R15 2.02832 0.00027 0.00000 0.00090 0.00090 2.02922 R16 2.02770 0.00041 0.00000 0.00142 0.00142 2.02912 A1 1.79984 -0.00056 0.00000 0.00263 0.00262 1.80246 A2 2.09549 -0.00010 0.00000 -0.00450 -0.00456 2.09093 A3 2.07797 -0.00011 0.00000 -0.00225 -0.00236 2.07561 A4 1.75638 0.00031 0.00000 0.00710 0.00713 1.76351 A5 1.57208 0.00115 0.00000 0.01563 0.01563 1.58771 A6 2.00765 -0.00019 0.00000 -0.00506 -0.00521 2.00244 A7 2.12228 0.00144 0.00000 0.00592 0.00590 2.12818 A8 2.05323 -0.00061 0.00000 -0.00337 -0.00337 2.04986 A9 2.05436 -0.00076 0.00000 -0.00485 -0.00484 2.04951 A10 1.80223 -0.00060 0.00000 0.00142 0.00141 1.80363 A11 2.09658 -0.00025 0.00000 -0.00636 -0.00644 2.09015 A12 2.07727 -0.00014 0.00000 -0.00222 -0.00237 2.07490 A13 1.75179 0.00062 0.00000 0.00844 0.00847 1.76026 A14 1.57220 0.00135 0.00000 0.02000 0.02000 1.59220 A15 2.00816 -0.00022 0.00000 -0.00511 -0.00534 2.00282 A16 1.80223 -0.00060 0.00000 0.00142 0.00141 1.80363 A17 1.57220 0.00135 0.00000 0.02000 0.02000 1.59220 A18 1.75179 0.00062 0.00000 0.00844 0.00847 1.76026 A19 2.07727 -0.00014 0.00000 -0.00222 -0.00237 2.07490 A20 2.09658 -0.00025 0.00000 -0.00636 -0.00644 2.09015 A21 2.00816 -0.00022 0.00000 -0.00511 -0.00534 2.00282 A22 2.12228 0.00144 0.00000 0.00592 0.00590 2.12818 A23 2.05436 -0.00076 0.00000 -0.00485 -0.00484 2.04951 A24 2.05323 -0.00061 0.00000 -0.00337 -0.00337 2.04986 A25 1.79984 -0.00056 0.00000 0.00263 0.00262 1.80246 A26 1.57208 0.00115 0.00000 0.01563 0.01563 1.58771 A27 1.75638 0.00031 0.00000 0.00710 0.00713 1.76351 A28 2.07797 -0.00011 0.00000 -0.00225 -0.00236 2.07561 A29 2.09549 -0.00010 0.00000 -0.00450 -0.00456 2.09093 A30 2.00765 -0.00019 0.00000 -0.00506 -0.00521 2.00244 D1 1.13743 0.00043 0.00000 -0.00712 -0.00714 1.13029 D2 -1.65119 0.00037 0.00000 0.00126 0.00126 -1.64993 D3 3.06991 0.00038 0.00000 0.00149 0.00145 3.07137 D4 0.28130 0.00032 0.00000 0.00987 0.00985 0.29114 D5 -0.56480 -0.00056 0.00000 -0.02650 -0.02647 -0.59127 D6 2.92977 -0.00062 0.00000 -0.01812 -0.01808 2.91169 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09328 -0.00012 0.00000 -0.00224 -0.00225 -2.09552 D9 2.17382 -0.00019 0.00000 -0.00098 -0.00102 2.17280 D10 -2.17382 0.00019 0.00000 0.00098 0.00102 -2.17280 D11 2.01609 0.00008 0.00000 -0.00126 -0.00123 2.01486 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09328 0.00012 0.00000 0.00224 0.00225 2.09552 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01609 -0.00008 0.00000 0.00126 0.00123 -2.01486 D16 -1.13864 -0.00041 0.00000 0.00775 0.00775 -1.13088 D17 -3.06760 -0.00064 0.00000 -0.00081 -0.00077 -3.06837 D18 0.56492 0.00079 0.00000 0.03160 0.03157 0.59649 D19 1.64976 -0.00032 0.00000 -0.00036 -0.00035 1.64941 D20 -0.27920 -0.00055 0.00000 -0.00891 -0.00887 -0.28807 D21 -2.92987 0.00088 0.00000 0.02350 0.02346 -2.90641 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09291 0.00014 0.00000 0.00334 0.00334 2.09625 D24 -2.17405 0.00025 0.00000 0.00295 0.00301 -2.17105 D25 2.17405 -0.00025 0.00000 -0.00295 -0.00301 2.17105 D26 -2.01622 -0.00011 0.00000 0.00040 0.00034 -2.01589 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09291 -0.00014 0.00000 -0.00334 -0.00334 -2.09625 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01622 0.00011 0.00000 -0.00040 -0.00034 2.01589 D31 1.13864 0.00041 0.00000 -0.00775 -0.00775 1.13088 D32 -1.64976 0.00032 0.00000 0.00036 0.00035 -1.64941 D33 -0.56492 -0.00079 0.00000 -0.03160 -0.03157 -0.59649 D34 2.92987 -0.00088 0.00000 -0.02350 -0.02346 2.90641 D35 3.06760 0.00064 0.00000 0.00081 0.00077 3.06837 D36 0.27920 0.00055 0.00000 0.00891 0.00887 0.28807 D37 -1.13743 -0.00043 0.00000 0.00712 0.00714 -1.13029 D38 0.56480 0.00056 0.00000 0.02650 0.02647 0.59127 D39 -3.06991 -0.00038 0.00000 -0.00149 -0.00145 -3.07137 D40 1.65119 -0.00037 0.00000 -0.00126 -0.00126 1.64993 D41 -2.92977 0.00062 0.00000 0.01812 0.01808 -2.91169 D42 -0.28130 -0.00032 0.00000 -0.00987 -0.00985 -0.29114 Item Value Threshold Converged? Maximum Force 0.002049 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.023489 0.001800 NO RMS Displacement 0.008500 0.001200 NO Predicted change in Energy=-1.844767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634249 2.389406 -0.839802 2 6 0 1.332931 1.206433 -0.701339 3 6 0 0.715388 -0.024532 -0.813174 4 6 0 -0.634459 -0.053137 0.849530 5 6 0 -0.418767 1.169313 1.456355 6 6 0 -0.717834 2.360754 0.825657 7 1 0 1.134655 3.326302 -0.682345 8 1 0 2.273024 1.243786 -0.178863 9 1 0 0.285149 1.201661 2.269747 10 1 0 -1.562594 2.400316 0.163917 11 1 0 -0.476638 3.292157 1.302401 12 1 0 -0.187625 2.429453 -1.529732 13 1 0 1.277719 -0.921216 -0.632568 14 1 0 -0.098151 -0.135720 -1.505150 15 1 0 -1.476962 -0.164938 0.193232 16 1 0 -0.327013 -0.955222 1.344097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380853 0.000000 3 C 2.415448 1.381717 0.000000 4 C 3.229470 2.803985 2.141842 0.000000 5 C 2.805318 2.779473 2.803985 1.381717 0.000000 6 C 2.145391 2.805318 3.229470 2.415448 1.380853 7 H 1.073766 2.129206 3.379495 4.110597 3.411710 8 H 2.105912 1.076174 2.106469 3.345603 3.150433 9 H 3.346925 3.150433 3.345603 2.106469 1.076174 10 H 2.415304 3.249322 3.467535 2.711260 2.119931 11 H 2.576445 3.411710 4.110597 3.379495 2.129206 12 H 1.073818 2.119931 2.711260 3.467535 3.249322 13 H 3.378937 2.129476 1.073721 2.570331 3.407635 14 H 2.712076 2.120255 1.073796 2.416395 3.252140 15 H 3.471174 3.252140 2.416395 1.073796 2.120255 16 H 4.108525 3.407635 2.570331 1.073721 2.129476 6 7 8 9 10 6 C 0.000000 7 H 2.576445 0.000000 8 H 3.346925 2.426159 0.000000 9 H 2.105912 3.735051 3.154222 0.000000 10 H 1.073818 2.974687 4.020824 3.047203 0.000000 11 H 1.073766 2.556687 3.735051 2.426159 1.808543 12 H 2.415304 1.808543 3.047203 4.020824 2.181704 13 H 4.108525 4.250218 2.425637 3.730313 4.442336 14 H 3.471174 3.765955 3.047055 4.023103 3.370736 15 H 2.712076 4.447014 4.023103 3.047055 2.566851 16 H 3.378937 4.957256 3.730313 2.425637 3.765517 11 12 13 14 15 11 H 0.000000 12 H 2.974687 0.000000 13 H 4.957256 3.765517 0.000000 14 H 4.447014 2.566851 1.808707 0.000000 15 H 3.765955 3.370736 2.973579 2.187801 0.000000 16 H 4.250218 4.442336 2.546277 2.973579 1.808707 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177722 1.207672 1.072696 2 6 0 -0.412423 0.000209 1.389737 3 6 0 0.177722 -1.207775 1.070921 4 6 0 0.177722 -1.207775 -1.070921 5 6 0 -0.412423 0.000209 -1.389737 6 6 0 0.177722 1.207672 -1.072696 7 1 0 -0.340607 2.125286 1.278344 8 1 0 -1.472160 0.000063 1.577111 9 1 0 -1.472160 0.000063 -1.577111 10 1 0 1.248748 1.282895 -1.090852 11 1 0 -0.340607 2.125286 -1.278344 12 1 0 1.248748 1.282895 1.090852 13 1 0 -0.342678 -2.124928 1.273139 14 1 0 1.248567 -1.283954 1.093900 15 1 0 1.248567 -1.283954 -1.093900 16 1 0 -0.342678 -2.124928 -1.273139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5294747 3.7547831 2.3755984 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7419517221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602777330 A.U. after 11 cycles Convg = 0.7214D-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 -0.000192475 -0.000772397 0.000051548 2 6 0.001062631 0.000273592 -0.000868627 3 6 -0.000948052 0.000561918 0.000978698 4 6 0.000753237 0.000597970 -0.001116902 5 6 -0.000636037 0.000237596 0.001223747 6 6 0.000023863 -0.000767812 -0.000214931 7 1 0.000231777 -0.000089294 -0.000045495 8 1 -0.000110964 0.000023789 0.000548895 9 1 0.000513868 0.000037029 -0.000220756 10 1 -0.000346771 0.000013531 0.000068753 11 1 0.000004647 -0.000094107 0.000234278 12 1 -0.000004260 0.000020789 -0.000353143 13 1 0.000342785 0.000074681 -0.000348578 14 1 -0.000080351 -0.000086697 -0.000334177 15 1 -0.000342051 -0.000092243 -0.000011823 16 1 -0.000271850 0.000061656 0.000408512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223747 RMS 0.000484793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000779646 RMS 0.000236392 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08542 0.00600 0.01292 0.01426 0.02053 Eigenvalues --- 0.02237 0.04106 0.04582 0.05281 0.05292 Eigenvalues --- 0.05935 0.06310 0.06445 0.06578 0.06633 Eigenvalues --- 0.07103 0.07874 0.08169 0.08296 0.08332 Eigenvalues --- 0.08716 0.09731 0.11824 0.15035 0.15041 Eigenvalues --- 0.15891 0.19272 0.22132 0.36029 0.36030 Eigenvalues --- 0.36030 0.36036 0.36063 0.36063 0.36063 Eigenvalues --- 0.36066 0.36367 0.36393 0.38945 0.39389 Eigenvalues --- 0.41542 0.460471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R10 1 0.61951 -0.60235 0.14619 0.14619 -0.13410 R5 A16 A10 A1 A25 1 -0.13410 -0.11103 -0.11103 0.10408 0.10408 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05823 0.14619 -0.00060 -0.08542 2 R2 -0.61292 -0.60235 0.00000 0.00600 3 R3 0.00370 0.00026 -0.00058 0.01292 4 R4 0.00307 0.00034 0.00000 0.01426 5 R5 -0.05831 -0.13410 0.00000 0.02053 6 R6 0.00000 0.00083 0.00036 0.02237 7 R7 0.61177 0.61951 0.00000 0.04106 8 R8 -0.00372 -0.00220 -0.00017 0.04582 9 R9 -0.00309 -0.00072 0.00044 0.05281 10 R10 -0.05831 -0.13410 0.00000 0.05292 11 R11 -0.00309 -0.00072 0.00011 0.05935 12 R12 -0.00372 -0.00220 0.00000 0.06310 13 R13 0.05823 0.14619 0.00000 0.06445 14 R14 0.00000 0.00083 0.00018 0.06578 15 R15 0.00307 0.00034 0.00000 0.06633 16 R16 0.00370 0.00026 0.00079 0.07103 17 A1 0.11540 0.10408 0.00000 0.07874 18 A2 -0.03074 -0.02501 0.00022 0.08169 19 A3 -0.03321 -0.02846 0.00000 0.08296 20 A4 -0.00558 -0.01819 -0.00043 0.08332 21 A5 0.04900 0.03499 0.00000 0.08716 22 A6 -0.01707 -0.00846 0.00007 0.09731 23 A7 -0.00004 -0.00525 -0.00011 0.11824 24 A8 -0.00973 -0.00128 -0.00003 0.15035 25 A9 0.00969 0.01114 0.00000 0.15041 26 A10 -0.11511 -0.11103 0.00000 0.15891 27 A11 0.03068 0.02848 0.00000 0.19272 28 A12 0.03369 0.03085 -0.00140 0.22132 29 A13 0.00525 0.02195 0.00035 0.36029 30 A14 -0.04922 -0.04761 0.00000 0.36030 31 A15 0.01711 0.01065 0.00000 0.36030 32 A16 -0.11511 -0.11103 0.00039 0.36036 33 A17 -0.04922 -0.04761 0.00000 0.36063 34 A18 0.00525 0.02195 0.00000 0.36063 35 A19 0.03369 0.03085 -0.00007 0.36063 36 A20 0.03068 0.02848 -0.00002 0.36066 37 A21 0.01711 0.01065 0.00000 0.36367 38 A22 -0.00004 -0.00525 0.00028 0.36393 39 A23 0.00969 0.01114 -0.00021 0.38945 40 A24 -0.00973 -0.00128 0.00000 0.39389 41 A25 0.11540 0.10408 0.00000 0.41542 42 A26 0.04900 0.03499 -0.00077 0.46047 43 A27 -0.00558 -0.01819 0.000001000.00000 44 A28 -0.03321 -0.02846 0.000001000.00000 45 A29 -0.03074 -0.02501 0.000001000.00000 46 A30 -0.01707 -0.00846 0.000001000.00000 47 D1 0.05758 0.06421 0.000001000.00000 48 D2 0.05592 0.04745 0.000001000.00000 49 D3 0.11747 0.10313 0.000001000.00000 50 D4 0.11582 0.08637 0.000001000.00000 51 D5 -0.05851 -0.03004 0.000001000.00000 52 D6 -0.06016 -0.04680 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00267 0.00345 0.000001000.00000 55 D9 0.00980 0.00631 0.000001000.00000 56 D10 -0.00980 -0.00631 0.000001000.00000 57 D11 -0.00713 -0.00285 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00267 -0.00345 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00713 0.00285 0.000001000.00000 62 D16 0.05816 0.04379 0.000001000.00000 63 D17 0.11807 0.08108 0.000001000.00000 64 D18 -0.05788 -0.06884 0.000001000.00000 65 D19 0.05601 0.05811 0.000001000.00000 66 D20 0.11591 0.09540 0.000001000.00000 67 D21 -0.06004 -0.05452 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00228 0.00044 0.000001000.00000 70 D24 0.00946 0.00328 0.000001000.00000 71 D25 -0.00946 -0.00328 0.000001000.00000 72 D26 -0.00718 -0.00284 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00228 -0.00044 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00718 0.00284 0.000001000.00000 77 D31 -0.05816 -0.04379 0.000001000.00000 78 D32 -0.05601 -0.05811 0.000001000.00000 79 D33 0.05788 0.06884 0.000001000.00000 80 D34 0.06004 0.05452 0.000001000.00000 81 D35 -0.11807 -0.08108 0.000001000.00000 82 D36 -0.11591 -0.09540 0.000001000.00000 83 D37 -0.05758 -0.06421 0.000001000.00000 84 D38 0.05851 0.03004 0.000001000.00000 85 D39 -0.11747 -0.10313 0.000001000.00000 86 D40 -0.05592 -0.04745 0.000001000.00000 87 D41 0.06016 0.04680 0.000001000.00000 88 D42 -0.11582 -0.08637 0.000001000.00000 RFO step: Lambda0=4.211581495D-06 Lambda=-5.94465498D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00318966 RMS(Int)= 0.00002145 Iteration 2 RMS(Cart)= 0.00001794 RMS(Int)= 0.00001451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001451 ClnCor: largest displacement from symmetrization is 2.25D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60943 -0.00058 0.00000 0.00049 0.00050 2.60993 R2 4.05420 0.00055 0.00000 -0.01521 -0.01521 4.03899 R3 2.02912 0.00002 0.00000 0.00019 0.00019 2.02931 R4 2.02922 0.00023 0.00000 0.00095 0.00095 2.03017 R5 2.61107 -0.00022 0.00000 -0.00133 -0.00133 2.60973 R6 2.03367 0.00017 0.00000 0.00071 0.00071 2.03439 R7 4.04749 -0.00007 0.00000 -0.00381 -0.00381 4.04368 R8 2.02904 0.00006 0.00000 0.00027 0.00027 2.02931 R9 2.02918 0.00029 0.00000 0.00113 0.00113 2.03031 R10 2.61107 -0.00022 0.00000 -0.00133 -0.00133 2.60973 R11 2.02918 0.00029 0.00000 0.00113 0.00113 2.03031 R12 2.02904 0.00006 0.00000 0.00027 0.00027 2.02931 R13 2.60943 -0.00058 0.00000 0.00049 0.00050 2.60993 R14 2.03367 0.00017 0.00000 0.00071 0.00071 2.03439 R15 2.02922 0.00023 0.00000 0.00095 0.00095 2.03017 R16 2.02912 0.00002 0.00000 0.00019 0.00019 2.02931 A1 1.80246 0.00013 0.00000 0.00458 0.00460 1.80706 A2 2.09093 -0.00019 0.00000 -0.00426 -0.00429 2.08664 A3 2.07561 -0.00001 0.00000 -0.00064 -0.00068 2.07492 A4 1.76351 0.00000 0.00000 0.00157 0.00157 1.76508 A5 1.58771 0.00018 0.00000 0.00669 0.00669 1.59440 A6 2.00244 0.00005 0.00000 -0.00137 -0.00139 2.00104 A7 2.12818 -0.00078 0.00000 -0.00570 -0.00573 2.12246 A8 2.04986 0.00035 0.00000 0.00042 0.00038 2.05023 A9 2.04951 0.00034 0.00000 0.00062 0.00058 2.05010 A10 1.80363 0.00023 0.00000 0.00250 0.00252 1.80615 A11 2.09015 -0.00026 0.00000 -0.00402 -0.00404 2.08611 A12 2.07490 0.00002 0.00000 0.00054 0.00052 2.07542 A13 1.76026 0.00012 0.00000 0.00312 0.00312 1.76338 A14 1.59220 0.00014 0.00000 0.00473 0.00472 1.59692 A15 2.00282 0.00001 0.00000 -0.00156 -0.00158 2.00123 A16 1.80363 0.00023 0.00000 0.00250 0.00252 1.80615 A17 1.59220 0.00014 0.00000 0.00473 0.00472 1.59692 A18 1.76026 0.00012 0.00000 0.00312 0.00312 1.76338 A19 2.07490 0.00002 0.00000 0.00054 0.00052 2.07542 A20 2.09015 -0.00026 0.00000 -0.00402 -0.00404 2.08611 A21 2.00282 0.00001 0.00000 -0.00156 -0.00158 2.00123 A22 2.12818 -0.00078 0.00000 -0.00570 -0.00573 2.12246 A23 2.04951 0.00034 0.00000 0.00062 0.00058 2.05010 A24 2.04986 0.00035 0.00000 0.00042 0.00038 2.05023 A25 1.80246 0.00013 0.00000 0.00458 0.00460 1.80706 A26 1.58771 0.00018 0.00000 0.00669 0.00669 1.59440 A27 1.76351 0.00000 0.00000 0.00157 0.00157 1.76508 A28 2.07561 -0.00001 0.00000 -0.00064 -0.00068 2.07492 A29 2.09093 -0.00019 0.00000 -0.00426 -0.00429 2.08664 A30 2.00244 0.00005 0.00000 -0.00137 -0.00139 2.00104 D1 1.13029 0.00003 0.00000 -0.00377 -0.00376 1.12654 D2 -1.64993 0.00023 0.00000 0.01062 0.01063 -1.63930 D3 3.07137 0.00004 0.00000 -0.00061 -0.00061 3.07076 D4 0.29114 0.00023 0.00000 0.01378 0.01377 0.30491 D5 -0.59127 -0.00026 0.00000 -0.01423 -0.01422 -0.60550 D6 2.91169 -0.00007 0.00000 0.00016 0.00016 2.91185 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09552 -0.00006 0.00000 -0.00194 -0.00195 -2.09748 D9 2.17280 -0.00016 0.00000 -0.00221 -0.00222 2.17058 D10 -2.17280 0.00016 0.00000 0.00221 0.00222 -2.17058 D11 2.01486 0.00009 0.00000 0.00027 0.00027 2.01513 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09552 0.00006 0.00000 0.00194 0.00195 2.09748 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01486 -0.00009 0.00000 -0.00027 -0.00027 -2.01513 D16 -1.13088 -0.00008 0.00000 0.00481 0.00480 -1.12608 D17 -3.06837 -0.00026 0.00000 0.00107 0.00107 -3.06730 D18 0.59649 0.00022 0.00000 0.01210 0.01209 0.60858 D19 1.64941 -0.00027 0.00000 -0.00962 -0.00962 1.63979 D20 -0.28807 -0.00045 0.00000 -0.01336 -0.01335 -0.30143 D21 -2.90641 0.00003 0.00000 -0.00233 -0.00233 -2.90874 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09625 0.00009 0.00000 0.00233 0.00233 2.09858 D24 -2.17105 0.00015 0.00000 0.00214 0.00214 -2.16891 D25 2.17105 -0.00015 0.00000 -0.00214 -0.00214 2.16891 D26 -2.01589 -0.00006 0.00000 0.00019 0.00019 -2.01570 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09625 -0.00009 0.00000 -0.00233 -0.00233 -2.09858 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01589 0.00006 0.00000 -0.00019 -0.00019 2.01570 D31 1.13088 0.00008 0.00000 -0.00481 -0.00480 1.12608 D32 -1.64941 0.00027 0.00000 0.00962 0.00962 -1.63979 D33 -0.59649 -0.00022 0.00000 -0.01210 -0.01209 -0.60858 D34 2.90641 -0.00003 0.00000 0.00233 0.00233 2.90874 D35 3.06837 0.00026 0.00000 -0.00107 -0.00107 3.06730 D36 0.28807 0.00045 0.00000 0.01336 0.01335 0.30143 D37 -1.13029 -0.00003 0.00000 0.00377 0.00376 -1.12654 D38 0.59127 0.00026 0.00000 0.01423 0.01422 0.60550 D39 -3.07137 -0.00004 0.00000 0.00061 0.00061 -3.07076 D40 1.64993 -0.00023 0.00000 -0.01062 -0.01063 1.63930 D41 -2.91169 0.00007 0.00000 -0.00016 -0.00016 -2.91185 D42 -0.29114 -0.00023 0.00000 -0.01378 -0.01377 -0.30491 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.010717 0.001800 NO RMS Displacement 0.003189 0.001200 NO Predicted change in Energy=-2.760010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631349 2.387255 -0.837011 2 6 0 1.334877 1.206382 -0.702609 3 6 0 0.714281 -0.022408 -0.812736 4 6 0 -0.634294 -0.050986 0.848401 5 6 0 -0.419608 1.169203 1.458518 6 6 0 -0.715663 2.358711 0.822201 7 1 0 1.133260 3.323620 -0.680496 8 1 0 2.271507 1.243855 -0.173192 9 1 0 0.290385 1.201873 2.267100 10 1 0 -1.565223 2.398682 0.165839 11 1 0 -0.475070 3.289538 1.300601 12 1 0 -0.186257 2.427904 -1.532732 13 1 0 1.278905 -0.918306 -0.634529 14 1 0 -0.096346 -0.134403 -1.508911 15 1 0 -1.480293 -0.163730 0.195797 16 1 0 -0.328737 -0.952373 1.345720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381115 0.000000 3 C 2.411212 1.381011 0.000000 4 C 3.222962 2.804325 2.139824 0.000000 5 C 2.803144 2.783895 2.804325 1.381011 0.000000 6 C 2.137343 2.803144 3.222962 2.411212 1.381115 7 H 1.073867 2.126931 3.374750 4.104843 3.410029 8 H 2.106689 1.076551 2.106512 3.341249 3.148040 9 H 3.340193 3.148040 3.341249 2.106512 1.076551 10 H 2.414698 3.253669 3.466327 2.708023 2.120158 11 H 2.570537 3.410029 4.104843 3.374750 2.126931 12 H 1.074318 2.120158 2.708023 3.466327 3.253669 13 H 3.374472 2.126515 1.073867 2.571314 3.409323 14 H 2.709197 2.120431 1.074392 2.419353 3.257226 15 H 3.468897 3.257226 2.419353 1.074392 2.120431 16 H 4.103559 3.409323 2.571314 1.073867 2.126515 6 7 8 9 10 6 C 0.000000 7 H 2.570537 0.000000 8 H 3.340193 2.424539 0.000000 9 H 2.106689 3.728347 3.143507 0.000000 10 H 1.074318 2.975500 4.021077 3.048102 0.000000 11 H 1.073867 2.551986 3.728347 2.424539 1.808242 12 H 2.414698 1.808242 3.048102 4.021077 2.188046 13 H 4.103559 4.244674 2.423433 3.727168 4.442078 14 H 3.468897 3.762462 3.048027 4.024109 3.373264 15 H 2.709197 4.445240 4.024109 3.048027 2.563994 16 H 3.374472 4.952484 3.727168 2.423433 3.761726 11 12 13 14 15 11 H 0.000000 12 H 2.975500 0.000000 13 H 4.952484 3.761726 0.000000 14 H 4.445240 2.563994 1.808414 0.000000 15 H 3.762462 3.373264 2.978590 2.195951 0.000000 16 H 4.244674 4.442078 2.550894 2.978590 1.808414 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178180 1.205602 1.068672 2 6 0 -0.413210 0.000103 1.391947 3 6 0 0.178180 -1.205610 1.069912 4 6 0 0.178180 -1.205610 -1.069912 5 6 0 -0.413210 0.000103 -1.391947 6 6 0 0.178180 1.205602 -1.068672 7 1 0 -0.340725 2.122634 1.275993 8 1 0 -1.474640 0.000100 1.571753 9 1 0 -1.474640 0.000100 -1.571753 10 1 0 1.249523 1.281363 -1.094023 11 1 0 -0.340725 2.122634 -1.275993 12 1 0 1.249523 1.281363 1.094023 13 1 0 -0.342493 -2.122040 1.275447 14 1 0 1.249440 -1.282628 1.097975 15 1 0 1.249440 -1.282628 -1.097975 16 1 0 -0.342493 -2.122040 -1.275447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5401017 3.7566519 2.3803073 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8599541255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602793894 A.U. after 10 cycles Convg = 0.6166D-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 -0.000143336 0.000818101 -0.000176130 2 6 -0.000083580 -0.000193126 0.000633512 3 6 0.000206729 -0.000645641 -0.000262343 4 6 -0.000203322 -0.000654330 0.000242745 5 6 0.000605947 -0.000178514 -0.000215828 6 6 -0.000215586 0.000816570 -0.000087134 7 1 -0.000049608 0.000160089 -0.000007286 8 1 -0.000153909 0.000011398 -0.000012025 9 1 -0.000043606 0.000013735 -0.000147893 10 1 0.000010814 -0.000081877 0.000081714 11 1 -0.000020025 0.000160716 -0.000043726 12 1 0.000083557 -0.000080336 -0.000007890 13 1 -0.000047844 -0.000187433 -0.000082307 14 1 -0.000090235 0.000111052 0.000257180 15 1 0.000231223 0.000117864 -0.000138783 16 1 -0.000087219 -0.000188267 -0.000033806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818101 RMS 0.000280721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000790744 RMS 0.000200824 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08588 0.00599 0.00897 0.01420 0.02064 Eigenvalues --- 0.02069 0.04141 0.04524 0.05317 0.05584 Eigenvalues --- 0.05926 0.06288 0.06468 0.06656 0.06669 Eigenvalues --- 0.06867 0.07873 0.08158 0.08292 0.08328 Eigenvalues --- 0.08706 0.09763 0.11923 0.14954 0.14963 Eigenvalues --- 0.15948 0.19273 0.22665 0.36022 0.36030 Eigenvalues --- 0.36030 0.36033 0.36063 0.36063 0.36064 Eigenvalues --- 0.36085 0.36367 0.36414 0.38961 0.39399 Eigenvalues --- 0.41530 0.465361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.61843 -0.60257 -0.14982 -0.14982 0.13143 R10 A10 A16 A1 A25 1 0.13143 0.10813 0.10813 -0.10655 -0.10655 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05831 -0.14982 -0.00013 -0.08588 2 R2 -0.61181 0.61843 0.00000 0.00599 3 R3 0.00371 -0.00099 -0.00005 0.00897 4 R4 0.00309 -0.00035 0.00000 0.01420 5 R5 -0.05824 0.13143 0.00000 0.02064 6 R6 0.00000 -0.00035 0.00022 0.02069 7 R7 0.61272 -0.60257 0.00000 0.04141 8 R8 -0.00370 0.00146 -0.00024 0.04524 9 R9 -0.00308 0.00096 0.00000 0.05317 10 R10 -0.05824 0.13143 -0.00042 0.05584 11 R11 -0.00308 0.00096 0.00000 0.05926 12 R12 -0.00370 0.00146 0.00000 0.06288 13 R13 0.05831 -0.14982 0.00000 0.06468 14 R14 0.00000 -0.00035 0.00000 0.06656 15 R15 0.00309 -0.00035 -0.00023 0.06669 16 R16 0.00371 -0.00099 -0.00009 0.06867 17 A1 0.11515 -0.10655 0.00000 0.07873 18 A2 -0.03136 0.02580 0.00011 0.08158 19 A3 -0.03441 0.03147 0.00000 0.08292 20 A4 -0.00518 0.01668 0.00011 0.08328 21 A5 0.04935 -0.03918 0.00000 0.08706 22 A6 -0.01761 0.01052 0.00010 0.09763 23 A7 0.00004 0.00460 -0.00036 0.11923 24 A8 -0.00964 0.00282 -0.00003 0.14954 25 A9 0.00967 -0.00938 0.00000 0.14963 26 A10 -0.11540 0.10813 0.00000 0.15948 27 A11 0.03115 -0.02897 0.00000 0.19273 28 A12 0.03458 -0.03030 0.00089 0.22665 29 A13 0.00525 -0.02161 -0.00001 0.36022 30 A14 -0.04911 0.04645 0.00000 0.36030 31 A15 0.01758 -0.01020 0.00000 0.36030 32 A16 -0.11540 0.10813 0.00002 0.36033 33 A17 -0.04911 0.04645 0.00000 0.36063 34 A18 0.00525 -0.02161 0.00000 0.36063 35 A19 0.03458 -0.03030 -0.00001 0.36064 36 A20 0.03115 -0.02897 0.00027 0.36085 37 A21 0.01758 -0.01020 0.00000 0.36367 38 A22 0.00004 0.00460 -0.00024 0.36414 39 A23 0.00967 -0.00938 0.00023 0.38961 40 A24 -0.00964 0.00282 0.00000 0.39399 41 A25 0.11515 -0.10655 0.00000 0.41530 42 A26 0.04935 -0.03918 0.00143 0.46536 43 A27 -0.00518 0.01668 0.000001000.00000 44 A28 -0.03441 0.03147 0.000001000.00000 45 A29 -0.03136 0.02580 0.000001000.00000 46 A30 -0.01761 0.01052 0.000001000.00000 47 D1 0.05840 -0.05840 0.000001000.00000 48 D2 0.05621 -0.05055 0.000001000.00000 49 D3 0.11787 -0.10015 0.000001000.00000 50 D4 0.11568 -0.09230 0.000001000.00000 51 D5 -0.05770 0.04145 0.000001000.00000 52 D6 -0.05989 0.04930 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00217 -0.00352 0.000001000.00000 55 D9 0.00955 -0.00733 0.000001000.00000 56 D10 -0.00955 0.00733 0.000001000.00000 57 D11 -0.00738 0.00381 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00217 0.00352 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00738 -0.00381 0.000001000.00000 62 D16 0.05790 -0.04991 0.000001000.00000 63 D17 0.11736 -0.08497 0.000001000.00000 64 D18 -0.05817 0.06006 0.000001000.00000 65 D19 0.05614 -0.05526 0.000001000.00000 66 D20 0.11559 -0.09032 0.000001000.00000 67 D21 -0.05994 0.05472 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00205 0.00040 0.000001000.00000 70 D24 0.00950 -0.00209 0.000001000.00000 71 D25 -0.00950 0.00209 0.000001000.00000 72 D26 -0.00745 0.00249 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00205 -0.00040 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00745 -0.00249 0.000001000.00000 77 D31 -0.05790 0.04991 0.000001000.00000 78 D32 -0.05614 0.05526 0.000001000.00000 79 D33 0.05817 -0.06006 0.000001000.00000 80 D34 0.05994 -0.05472 0.000001000.00000 81 D35 -0.11736 0.08497 0.000001000.00000 82 D36 -0.11559 0.09032 0.000001000.00000 83 D37 -0.05840 0.05840 0.000001000.00000 84 D38 0.05770 -0.04145 0.000001000.00000 85 D39 -0.11787 0.10015 0.000001000.00000 86 D40 -0.05621 0.05055 0.000001000.00000 87 D41 0.05989 -0.04930 0.000001000.00000 88 D42 -0.11568 0.09230 0.000001000.00000 RFO step: Lambda0=2.040382610D-07 Lambda=-1.78799035D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236763 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 5.54D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60993 0.00079 0.00000 0.00120 0.00120 2.61113 R2 4.03899 -0.00022 0.00000 -0.00272 -0.00272 4.03628 R3 2.02931 0.00012 0.00000 0.00029 0.00029 2.02961 R4 2.03017 -0.00006 0.00000 -0.00020 -0.00020 2.02997 R5 2.60973 0.00057 0.00000 0.00117 0.00117 2.61090 R6 2.03439 -0.00014 0.00000 -0.00043 -0.00043 2.03396 R7 4.04368 -0.00022 0.00000 -0.00584 -0.00585 4.03784 R8 2.02931 0.00012 0.00000 0.00031 0.00031 2.02963 R9 2.03031 -0.00011 0.00000 -0.00032 -0.00032 2.02998 R10 2.60973 0.00057 0.00000 0.00117 0.00117 2.61090 R11 2.03031 -0.00011 0.00000 -0.00032 -0.00032 2.02998 R12 2.02931 0.00012 0.00000 0.00031 0.00031 2.02963 R13 2.60993 0.00079 0.00000 0.00120 0.00120 2.61113 R14 2.03439 -0.00014 0.00000 -0.00043 -0.00043 2.03396 R15 2.03017 -0.00006 0.00000 -0.00020 -0.00020 2.02997 R16 2.02931 0.00012 0.00000 0.00029 0.00029 2.02961 A1 1.80706 -0.00021 0.00000 -0.00170 -0.00170 1.80536 A2 2.08664 0.00015 0.00000 0.00104 0.00104 2.08768 A3 2.07492 -0.00009 0.00000 -0.00086 -0.00086 2.07406 A4 1.76508 -0.00001 0.00000 -0.00010 -0.00010 1.76497 A5 1.59440 0.00016 0.00000 0.00175 0.00175 1.59615 A6 2.00104 -0.00003 0.00000 -0.00013 -0.00013 2.00091 A7 2.12246 0.00048 0.00000 0.00189 0.00189 2.12435 A8 2.05023 -0.00020 0.00000 -0.00102 -0.00102 2.04921 A9 2.05010 -0.00022 0.00000 -0.00104 -0.00104 2.04905 A10 1.80615 -0.00019 0.00000 -0.00108 -0.00108 1.80507 A11 2.08611 0.00017 0.00000 0.00168 0.00168 2.08779 A12 2.07542 -0.00004 0.00000 -0.00095 -0.00095 2.07447 A13 1.76338 0.00000 0.00000 0.00071 0.00071 1.76409 A14 1.59692 -0.00002 0.00000 -0.00114 -0.00114 1.59577 A15 2.00123 -0.00003 0.00000 -0.00004 -0.00004 2.00119 A16 1.80615 -0.00019 0.00000 -0.00108 -0.00108 1.80507 A17 1.59692 -0.00002 0.00000 -0.00114 -0.00114 1.59577 A18 1.76338 0.00000 0.00000 0.00071 0.00071 1.76409 A19 2.07542 -0.00004 0.00000 -0.00095 -0.00095 2.07447 A20 2.08611 0.00017 0.00000 0.00168 0.00168 2.08779 A21 2.00123 -0.00003 0.00000 -0.00004 -0.00004 2.00119 A22 2.12246 0.00048 0.00000 0.00189 0.00189 2.12435 A23 2.05010 -0.00022 0.00000 -0.00104 -0.00104 2.04905 A24 2.05023 -0.00020 0.00000 -0.00102 -0.00102 2.04921 A25 1.80706 -0.00021 0.00000 -0.00170 -0.00170 1.80536 A26 1.59440 0.00016 0.00000 0.00175 0.00175 1.59615 A27 1.76508 -0.00001 0.00000 -0.00010 -0.00010 1.76497 A28 2.07492 -0.00009 0.00000 -0.00086 -0.00086 2.07406 A29 2.08664 0.00015 0.00000 0.00104 0.00104 2.08768 A30 2.00104 -0.00003 0.00000 -0.00013 -0.00013 2.00091 D1 1.12654 0.00014 0.00000 0.00170 0.00170 1.12824 D2 -1.63930 0.00001 0.00000 0.00247 0.00247 -1.63683 D3 3.07076 0.00005 0.00000 0.00088 0.00088 3.07163 D4 0.30491 -0.00008 0.00000 0.00164 0.00164 0.30656 D5 -0.60550 0.00010 0.00000 0.00092 0.00092 -0.60457 D6 2.91185 -0.00003 0.00000 0.00169 0.00169 2.91354 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09748 0.00008 0.00000 0.00067 0.00067 -2.09680 D9 2.17058 0.00008 0.00000 0.00042 0.00042 2.17100 D10 -2.17058 -0.00008 0.00000 -0.00042 -0.00042 -2.17100 D11 2.01513 0.00000 0.00000 0.00025 0.00025 2.01538 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09748 -0.00008 0.00000 -0.00067 -0.00067 2.09680 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01513 0.00000 0.00000 -0.00025 -0.00025 -2.01538 D16 -1.12608 -0.00015 0.00000 -0.00201 -0.00201 -1.12810 D17 -3.06730 -0.00010 0.00000 -0.00295 -0.00295 -3.07024 D18 0.60858 -0.00030 0.00000 -0.00434 -0.00434 0.60424 D19 1.63979 -0.00002 0.00000 -0.00278 -0.00278 1.63701 D20 -0.30143 0.00003 0.00000 -0.00371 -0.00371 -0.30514 D21 -2.90874 -0.00017 0.00000 -0.00510 -0.00510 -2.91384 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09858 -0.00008 0.00000 -0.00150 -0.00150 2.09708 D24 -2.16891 -0.00011 0.00000 -0.00172 -0.00172 -2.17063 D25 2.16891 0.00011 0.00000 0.00172 0.00172 2.17063 D26 -2.01570 0.00003 0.00000 0.00022 0.00022 -2.01548 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09858 0.00008 0.00000 0.00150 0.00150 -2.09708 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01570 -0.00003 0.00000 -0.00022 -0.00022 2.01548 D31 1.12608 0.00015 0.00000 0.00201 0.00201 1.12810 D32 -1.63979 0.00002 0.00000 0.00278 0.00278 -1.63701 D33 -0.60858 0.00030 0.00000 0.00434 0.00434 -0.60424 D34 2.90874 0.00017 0.00000 0.00510 0.00510 2.91384 D35 3.06730 0.00010 0.00000 0.00295 0.00295 3.07024 D36 0.30143 -0.00003 0.00000 0.00371 0.00371 0.30514 D37 -1.12654 -0.00014 0.00000 -0.00170 -0.00170 -1.12824 D38 0.60550 -0.00010 0.00000 -0.00092 -0.00092 0.60457 D39 -3.07076 -0.00005 0.00000 -0.00088 -0.00088 -3.07163 D40 1.63930 -0.00001 0.00000 -0.00247 -0.00247 1.63683 D41 -2.91185 0.00003 0.00000 -0.00169 -0.00169 -2.91354 D42 -0.30491 0.00008 0.00000 -0.00164 -0.00164 -0.30656 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.009518 0.001800 NO RMS Displacement 0.002368 0.001200 NO Predicted change in Energy=-8.837121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630710 2.388383 -0.836584 2 6 0 1.333132 1.206317 -0.700351 3 6 0 0.713622 -0.023643 -0.811300 4 6 0 -0.633003 -0.052180 0.847436 5 6 0 -0.417757 1.169214 1.456346 6 6 0 -0.715395 2.359858 0.821511 7 1 0 1.132482 3.325002 -0.680075 8 1 0 2.267922 1.243917 -0.168155 9 1 0 0.294575 1.202099 2.262559 10 1 0 -1.566033 2.399305 0.166684 11 1 0 -0.474842 3.290942 1.299782 12 1 0 -0.185608 2.428558 -1.533685 13 1 0 1.277958 -0.920170 -0.634347 14 1 0 -0.097763 -0.134657 -1.506484 15 1 0 -1.478206 -0.163910 0.193907 16 1 0 -0.328722 -0.954218 1.344717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381752 0.000000 3 C 2.413584 1.381631 0.000000 4 C 3.223235 2.800919 2.136731 0.000000 5 C 2.800569 2.778188 2.800919 1.381631 0.000000 6 C 2.135905 2.800569 3.223235 2.413584 1.381752 7 H 1.074023 2.128262 3.377291 4.105556 3.408073 8 H 2.106434 1.076326 2.106227 3.335664 3.139658 9 H 3.335408 3.139658 3.335664 2.106227 1.076326 10 H 2.415024 3.252711 3.467558 2.709934 2.120116 11 H 2.569224 3.408073 4.105556 3.377291 2.128262 12 H 1.074215 2.120116 2.709934 3.467558 3.252711 13 H 3.377330 2.128226 1.074033 2.569214 3.407634 14 H 2.710198 2.120265 1.074221 2.415414 3.252820 15 H 3.467512 3.252820 2.415414 1.074221 2.120265 16 H 4.105066 3.407634 2.569214 1.074033 2.128226 6 7 8 9 10 6 C 0.000000 7 H 2.569224 0.000000 8 H 3.335408 2.425326 0.000000 9 H 2.106434 3.723963 3.131169 0.000000 10 H 1.074215 2.975886 4.018239 3.047598 0.000000 11 H 1.074023 2.550389 3.723963 2.425326 1.808210 12 H 2.415024 1.808210 3.047598 4.018239 2.190362 13 H 4.105066 4.247911 2.425002 3.723324 4.443968 14 H 3.467512 3.763735 3.047631 4.018275 3.372873 15 H 2.710198 4.444327 4.018275 3.047631 2.564864 16 H 3.377330 4.954455 3.723324 2.425002 3.763617 11 12 13 14 15 11 H 0.000000 12 H 2.975886 0.000000 13 H 4.954455 3.763617 0.000000 14 H 4.444327 2.564864 1.808386 0.000000 15 H 3.763735 3.372873 2.975630 2.190390 0.000000 16 H 4.247911 4.443968 2.549368 2.975630 1.808386 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178148 1.206811 1.067953 2 6 0 -0.413228 0.000005 1.389094 3 6 0 0.178148 -1.206773 1.068366 4 6 0 0.178148 -1.206773 -1.068366 5 6 0 -0.413228 0.000005 -1.389094 6 6 0 0.178148 1.206811 -1.067953 7 1 0 -0.340859 2.123985 1.275194 8 1 0 -1.474985 -0.000077 1.565585 9 1 0 -1.474985 -0.000077 -1.565585 10 1 0 1.249361 1.282309 -1.095181 11 1 0 -0.340859 2.123985 -1.275194 12 1 0 1.249361 1.282309 1.095181 13 1 0 -0.341284 -2.123926 1.274684 14 1 0 1.249357 -1.282555 1.095195 15 1 0 1.249357 -1.282555 -1.095195 16 1 0 -0.341284 -2.123926 -1.274684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332319 3.7667817 2.3824543 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8972747844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602799955 A.U. after 10 cycles Convg = 0.7395D-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 0.000064647 -0.000077106 -0.000174285 2 6 0.000051654 -0.000136155 0.000067293 3 6 0.000228955 0.000186056 -0.000261137 4 6 -0.000211571 0.000176721 0.000281491 5 6 0.000078759 -0.000135580 0.000033906 6 6 -0.000155944 -0.000081781 0.000097433 7 1 -0.000000139 -0.000055202 0.000028782 8 1 0.000081127 0.000014486 -0.000015267 9 1 0.000001500 0.000012798 0.000082816 10 1 -0.000059813 -0.000021316 -0.000016304 11 1 0.000029064 -0.000054583 -0.000007189 12 1 -0.000027893 -0.000020639 -0.000055621 13 1 -0.000001359 0.000067721 -0.000019274 14 1 -0.000024071 0.000028742 -0.000029846 15 1 -0.000034637 0.000028518 -0.000016831 16 1 -0.000020279 0.000067320 0.000004031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281491 RMS 0.000100813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000380425 RMS 0.000080643 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08580 0.00600 0.01258 0.01423 0.01694 Eigenvalues --- 0.02064 0.04133 0.04238 0.05316 0.05702 Eigenvalues --- 0.06213 0.06289 0.06468 0.06654 0.06681 Eigenvalues --- 0.06949 0.07872 0.08128 0.08287 0.08507 Eigenvalues --- 0.08704 0.09752 0.11886 0.14956 0.14964 Eigenvalues --- 0.15929 0.19277 0.24592 0.36016 0.36030 Eigenvalues --- 0.36030 0.36033 0.36063 0.36063 0.36064 Eigenvalues --- 0.36177 0.36367 0.36544 0.38960 0.39383 Eigenvalues --- 0.41529 0.479041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.63141 -0.58371 -0.15240 -0.15240 0.12892 R10 A10 A16 D42 D4 1 0.12892 0.10979 0.10979 0.10464 -0.10464 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05828 -0.15240 -0.00012 -0.08580 2 R2 -0.61210 0.63141 0.00000 0.00600 3 R3 0.00371 -0.00175 -0.00002 0.01258 4 R4 0.00308 0.00004 0.00000 0.01423 5 R5 -0.05825 0.12892 0.00022 0.01694 6 R6 0.00000 0.00059 0.00000 0.02064 7 R7 0.61253 -0.58371 0.00000 0.04133 8 R8 -0.00371 0.00058 -0.00008 0.04238 9 R9 -0.00308 0.00153 0.00000 0.05316 10 R10 -0.05825 0.12892 -0.00002 0.05702 11 R11 -0.00308 0.00153 0.00015 0.06213 12 R12 -0.00371 0.00058 0.00000 0.06289 13 R13 0.05828 -0.15240 0.00000 0.06468 14 R14 0.00000 0.00059 0.00000 0.06654 15 R15 0.00308 0.00004 -0.00001 0.06681 16 R16 0.00371 -0.00175 0.00013 0.06949 17 A1 0.11517 -0.10372 0.00000 0.07872 18 A2 -0.03129 0.02443 0.00005 0.08128 19 A3 -0.03443 0.03366 0.00000 0.08287 20 A4 -0.00521 0.01671 -0.00016 0.08507 21 A5 0.04934 -0.04499 0.00000 0.08704 22 A6 -0.01762 0.01109 -0.00001 0.09752 23 A7 0.00002 0.00189 -0.00002 0.11886 24 A8 -0.00963 0.00594 -0.00001 0.14956 25 A9 0.00965 -0.00638 0.00000 0.14964 26 A10 -0.11528 0.10979 0.00000 0.15929 27 A11 0.03116 -0.03257 0.00000 0.19277 28 A12 0.03435 -0.02805 -0.00048 0.24592 29 A13 0.00529 -0.02395 0.00001 0.36016 30 A14 -0.04923 0.05010 0.00000 0.36030 31 A15 0.01754 -0.00992 0.00000 0.36030 32 A16 -0.11528 0.10979 0.00002 0.36033 33 A17 -0.04923 0.05010 0.00000 0.36063 34 A18 0.00529 -0.02395 0.00000 0.36063 35 A19 0.03435 -0.02805 0.00001 0.36064 36 A20 0.03116 -0.03257 -0.00010 0.36177 37 A21 0.01754 -0.00992 0.00000 0.36367 38 A22 0.00002 0.00189 0.00016 0.36544 39 A23 0.00965 -0.00638 0.00011 0.38960 40 A24 -0.00963 0.00594 0.00000 0.39383 41 A25 0.11517 -0.10372 0.00000 0.41529 42 A26 0.04934 -0.04499 -0.00039 0.47904 43 A27 -0.00521 0.01671 0.000001000.00000 44 A28 -0.03443 0.03366 0.000001000.00000 45 A29 -0.03129 0.02443 0.000001000.00000 46 A30 -0.01762 0.01109 0.000001000.00000 47 D1 0.05817 -0.06121 0.000001000.00000 48 D2 0.05609 -0.06418 0.000001000.00000 49 D3 0.11774 -0.10167 0.000001000.00000 50 D4 0.11567 -0.10464 0.000001000.00000 51 D5 -0.05781 0.04301 0.000001000.00000 52 D6 -0.05988 0.04004 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00215 -0.00455 0.000001000.00000 55 D9 0.00953 -0.00762 0.000001000.00000 56 D10 -0.00953 0.00762 0.000001000.00000 57 D11 -0.00737 0.00307 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00215 0.00455 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00737 -0.00307 0.000001000.00000 62 D16 0.05794 -0.04636 0.000001000.00000 63 D17 0.11753 -0.07817 0.000001000.00000 64 D18 -0.05805 0.06947 0.000001000.00000 65 D19 0.05606 -0.04087 0.000001000.00000 66 D20 0.11565 -0.07267 0.000001000.00000 67 D21 -0.05993 0.07497 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00216 0.00373 0.000001000.00000 70 D24 0.00954 0.00211 0.000001000.00000 71 D25 -0.00954 -0.00211 0.000001000.00000 72 D26 -0.00738 0.00162 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00216 -0.00373 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00738 -0.00162 0.000001000.00000 77 D31 -0.05794 0.04636 0.000001000.00000 78 D32 -0.05606 0.04087 0.000001000.00000 79 D33 0.05805 -0.06947 0.000001000.00000 80 D34 0.05993 -0.07497 0.000001000.00000 81 D35 -0.11753 0.07817 0.000001000.00000 82 D36 -0.11565 0.07267 0.000001000.00000 83 D37 -0.05817 0.06121 0.000001000.00000 84 D38 0.05781 -0.04301 0.000001000.00000 85 D39 -0.11774 0.10167 0.000001000.00000 86 D40 -0.05609 0.06418 0.000001000.00000 87 D41 0.05988 -0.04004 0.000001000.00000 88 D42 -0.11567 0.10464 0.000001000.00000 RFO step: Lambda0=1.809761387D-07 Lambda=-5.37763641D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136438 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 9.98D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61113 -0.00008 0.00000 -0.00055 -0.00055 2.61059 R2 4.03628 0.00021 0.00000 0.00813 0.00813 4.04440 R3 2.02961 -0.00004 0.00000 -0.00016 -0.00016 2.02945 R4 2.02997 0.00006 0.00000 0.00005 0.00005 2.03003 R5 2.61090 -0.00023 0.00000 -0.00041 -0.00041 2.61049 R6 2.03396 0.00006 0.00000 0.00011 0.00011 2.03407 R7 4.03784 0.00038 0.00000 0.00676 0.00676 4.04460 R8 2.02963 -0.00006 0.00000 -0.00019 -0.00019 2.02944 R9 2.02998 0.00003 0.00000 0.00002 0.00002 2.03001 R10 2.61090 -0.00023 0.00000 -0.00041 -0.00041 2.61049 R11 2.02998 0.00003 0.00000 0.00002 0.00002 2.03001 R12 2.02963 -0.00006 0.00000 -0.00019 -0.00019 2.02944 R13 2.61113 -0.00008 0.00000 -0.00055 -0.00055 2.61059 R14 2.03396 0.00006 0.00000 0.00011 0.00011 2.03407 R15 2.02997 0.00006 0.00000 0.00005 0.00005 2.03003 R16 2.02961 -0.00004 0.00000 -0.00016 -0.00016 2.02945 A1 1.80536 0.00007 0.00000 -0.00092 -0.00092 1.80444 A2 2.08768 -0.00003 0.00000 0.00031 0.00031 2.08799 A3 2.07406 -0.00001 0.00000 0.00029 0.00028 2.07434 A4 1.76497 -0.00004 0.00000 -0.00077 -0.00077 1.76420 A5 1.59615 0.00000 0.00000 -0.00057 -0.00057 1.59557 A6 2.00091 0.00002 0.00000 0.00058 0.00058 2.00150 A7 2.12435 -0.00026 0.00000 -0.00045 -0.00045 2.12389 A8 2.04921 0.00012 0.00000 0.00048 0.00048 2.04969 A9 2.04905 0.00014 0.00000 0.00066 0.00066 2.04972 A10 1.80507 0.00005 0.00000 -0.00066 -0.00066 1.80441 A11 2.08779 -0.00002 0.00000 0.00038 0.00038 2.08816 A12 2.07447 -0.00002 0.00000 -0.00003 -0.00004 2.07444 A13 1.76409 0.00000 0.00000 0.00000 0.00000 1.76409 A14 1.59577 -0.00001 0.00000 -0.00072 -0.00072 1.59505 A15 2.00119 0.00002 0.00000 0.00036 0.00036 2.00155 A16 1.80507 0.00005 0.00000 -0.00066 -0.00066 1.80441 A17 1.59577 -0.00001 0.00000 -0.00072 -0.00072 1.59505 A18 1.76409 0.00000 0.00000 0.00000 0.00000 1.76409 A19 2.07447 -0.00002 0.00000 -0.00003 -0.00004 2.07444 A20 2.08779 -0.00002 0.00000 0.00038 0.00038 2.08816 A21 2.00119 0.00002 0.00000 0.00036 0.00036 2.00155 A22 2.12435 -0.00026 0.00000 -0.00045 -0.00045 2.12389 A23 2.04905 0.00014 0.00000 0.00066 0.00066 2.04972 A24 2.04921 0.00012 0.00000 0.00048 0.00048 2.04969 A25 1.80536 0.00007 0.00000 -0.00092 -0.00092 1.80444 A26 1.59615 0.00000 0.00000 -0.00057 -0.00057 1.59557 A27 1.76497 -0.00004 0.00000 -0.00077 -0.00077 1.76420 A28 2.07406 -0.00001 0.00000 0.00029 0.00028 2.07434 A29 2.08768 -0.00003 0.00000 0.00031 0.00031 2.08799 A30 2.00091 0.00002 0.00000 0.00058 0.00058 2.00150 D1 1.12824 0.00002 0.00000 0.00184 0.00184 1.13008 D2 -1.63683 0.00000 0.00000 -0.00036 -0.00036 -1.63719 D3 3.07163 0.00001 0.00000 0.00039 0.00039 3.07202 D4 0.30656 -0.00001 0.00000 -0.00181 -0.00181 0.30474 D5 -0.60457 -0.00001 0.00000 0.00298 0.00298 -0.60160 D6 2.91354 -0.00003 0.00000 0.00078 0.00078 2.91432 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09680 0.00000 0.00000 0.00002 0.00002 -2.09678 D9 2.17100 -0.00002 0.00000 -0.00035 -0.00035 2.17065 D10 -2.17100 0.00002 0.00000 0.00035 0.00035 -2.17065 D11 2.01538 0.00002 0.00000 0.00037 0.00037 2.01576 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09680 0.00000 0.00000 -0.00002 -0.00002 2.09678 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01538 -0.00002 0.00000 -0.00037 -0.00037 -2.01576 D16 -1.12810 -0.00001 0.00000 -0.00197 -0.00197 -1.13007 D17 -3.07024 -0.00003 0.00000 -0.00168 -0.00168 -3.07193 D18 0.60424 0.00000 0.00000 -0.00323 -0.00323 0.60101 D19 1.63701 0.00001 0.00000 0.00019 0.00019 1.63720 D20 -0.30514 -0.00001 0.00000 0.00048 0.00048 -0.30466 D21 -2.91384 0.00002 0.00000 -0.00107 -0.00107 -2.91491 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09708 -0.00001 0.00000 -0.00036 -0.00036 2.09672 D24 -2.17063 0.00001 0.00000 -0.00015 -0.00015 -2.17078 D25 2.17063 -0.00001 0.00000 0.00015 0.00015 2.17078 D26 -2.01548 -0.00002 0.00000 -0.00021 -0.00021 -2.01569 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09708 0.00001 0.00000 0.00036 0.00036 -2.09672 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01548 0.00002 0.00000 0.00021 0.00021 2.01569 D31 1.12810 0.00001 0.00000 0.00197 0.00197 1.13007 D32 -1.63701 -0.00001 0.00000 -0.00019 -0.00019 -1.63720 D33 -0.60424 0.00000 0.00000 0.00323 0.00323 -0.60101 D34 2.91384 -0.00002 0.00000 0.00107 0.00107 2.91491 D35 3.07024 0.00003 0.00000 0.00168 0.00168 3.07193 D36 0.30514 0.00001 0.00000 -0.00048 -0.00048 0.30466 D37 -1.12824 -0.00002 0.00000 -0.00184 -0.00184 -1.13008 D38 0.60457 0.00001 0.00000 -0.00298 -0.00298 0.60160 D39 -3.07163 -0.00001 0.00000 -0.00039 -0.00039 -3.07202 D40 1.63683 0.00000 0.00000 0.00036 0.00036 1.63719 D41 -2.91354 0.00003 0.00000 -0.00078 -0.00078 -2.91432 D42 -0.30656 0.00001 0.00000 0.00181 0.00181 -0.30474 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.003391 0.001800 NO RMS Displacement 0.001364 0.001200 NO Predicted change in Energy=-2.597949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631971 2.387982 -0.838337 2 6 0 1.334232 1.206337 -0.700553 3 6 0 0.714768 -0.023295 -0.812668 4 6 0 -0.634112 -0.051879 0.848845 5 6 0 -0.417729 1.169211 1.457464 6 6 0 -0.716844 2.359400 0.823097 7 1 0 1.132983 3.324834 -0.681376 8 1 0 2.269065 1.244106 -0.168325 9 1 0 0.294640 1.202266 2.263717 10 1 0 -1.567144 2.398066 0.167738 11 1 0 -0.476008 3.290738 1.300536 12 1 0 -0.184785 2.427360 -1.535014 13 1 0 1.278549 -0.920135 -0.636142 14 1 0 -0.097217 -0.133333 -1.507327 15 1 0 -1.478940 -0.162613 0.194642 16 1 0 -0.330357 -0.954229 1.345665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381463 0.000000 3 C 2.412834 1.381412 0.000000 4 C 3.225286 2.803234 2.140308 0.000000 5 C 2.803208 2.779890 2.803234 1.381412 0.000000 6 C 2.140206 2.803208 3.225286 2.412834 1.381463 7 H 1.073937 2.128121 3.376700 4.106871 3.409700 8 H 2.106524 1.076386 2.106495 3.338061 3.141284 9 H 3.338031 3.141284 3.338061 2.106495 1.076386 10 H 2.418346 3.254555 3.468617 2.708632 2.120055 11 H 2.572424 3.409700 4.106871 3.376700 2.128121 12 H 1.074244 2.120055 2.708632 3.468617 3.254555 13 H 3.376772 2.128176 1.073934 2.572417 3.409679 14 H 2.708559 2.120057 1.074234 2.417941 3.254126 15 H 3.468217 3.254126 2.417941 1.074234 2.120057 16 H 4.106862 3.409679 2.572417 1.073934 2.128176 6 7 8 9 10 6 C 0.000000 7 H 2.572424 0.000000 8 H 3.338031 2.425558 0.000000 9 H 2.106524 3.725813 3.132879 0.000000 10 H 1.074244 2.978352 4.020082 3.047836 0.000000 11 H 1.073937 2.553036 3.725813 2.425558 1.808500 12 H 2.418346 1.808500 3.047836 4.020082 2.193431 13 H 4.106862 4.247705 2.425678 3.725834 4.444620 14 H 3.468217 3.762247 3.047877 4.019719 3.372612 15 H 2.708559 4.444304 4.019719 3.047877 2.562339 16 H 3.376772 4.955870 3.725834 2.425678 3.762318 11 12 13 14 15 11 H 0.000000 12 H 2.978352 0.000000 13 H 4.955870 3.762318 0.000000 14 H 4.444304 2.562339 1.808522 0.000000 15 H 3.762247 3.372612 2.977883 2.192421 0.000000 16 H 4.247705 4.444620 2.552900 2.977883 1.808522 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691672 1.004417 1.070103 2 6 0 -0.371487 0.182325 1.389945 3 6 0 -0.371487 -1.161562 1.070154 4 6 0 -0.371487 -1.161562 -1.070154 5 6 0 -0.371487 0.182325 -1.389945 6 6 0 0.691672 1.004417 -1.070103 7 1 0 0.630196 2.056536 1.276518 8 1 0 -1.324667 0.650197 1.566440 9 1 0 -1.324667 0.650197 -1.566440 10 1 0 1.686329 0.599510 -1.096716 11 1 0 0.630196 2.056536 -1.276518 12 1 0 1.686329 0.599510 1.096716 13 1 0 -1.241346 -1.756643 1.276450 14 1 0 0.557302 -1.700681 1.096211 15 1 0 0.557302 -1.700681 -1.096211 16 1 0 -1.241346 -1.756643 -1.276450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347979 3.7580660 2.3798379 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8230385945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602802342 A.U. after 12 cycles Convg = 0.4277D-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 -0.000037957 0.000029868 -0.000004161 2 6 -0.000016370 -0.000033441 0.000133098 3 6 0.000006598 -0.000002579 -0.000040871 4 6 -0.000038591 -0.000003536 0.000014792 5 6 0.000127431 -0.000030393 -0.000044033 6 6 -0.000012380 0.000030410 -0.000035667 7 1 -0.000006825 0.000002364 0.000022293 8 1 0.000021054 -0.000002217 -0.000044141 9 1 -0.000038825 -0.000003486 0.000029616 10 1 0.000009674 -0.000004605 -0.000035281 11 1 0.000020370 0.000002941 -0.000011205 12 1 -0.000032455 -0.000005498 0.000016613 13 1 0.000000905 0.000003801 0.000020392 14 1 -0.000013435 0.000006038 -0.000006548 15 1 -0.000009271 0.000006126 -0.000011676 16 1 0.000020075 0.000004207 -0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133098 RMS 0.000034259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101095 RMS 0.000016523 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08514 0.00600 0.01379 0.01424 0.01851 Eigenvalues --- 0.02063 0.04131 0.04302 0.05313 0.05683 Eigenvalues --- 0.06294 0.06397 0.06467 0.06649 0.06733 Eigenvalues --- 0.07020 0.07873 0.08202 0.08286 0.08642 Eigenvalues --- 0.08703 0.09744 0.11892 0.14966 0.14973 Eigenvalues --- 0.15916 0.19264 0.24812 0.36013 0.36030 Eigenvalues --- 0.36030 0.36033 0.36063 0.36063 0.36064 Eigenvalues --- 0.36184 0.36367 0.36572 0.38957 0.39391 Eigenvalues --- 0.41529 0.482841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.60959 -0.60175 -0.15230 -0.15230 0.12878 R5 A10 A16 D42 D4 1 0.12878 0.11201 0.11201 0.10267 -0.10267 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05828 -0.15230 -0.00006 -0.08514 2 R2 -0.61222 0.60959 0.00000 0.00600 3 R3 0.00371 -0.00166 0.00002 0.01379 4 R4 0.00308 0.00055 0.00000 0.01424 5 R5 -0.05828 0.12878 0.00005 0.01851 6 R6 0.00000 0.00082 0.00000 0.02063 7 R7 0.61230 -0.60175 0.00000 0.04131 8 R8 -0.00371 0.00064 0.00000 0.04302 9 R9 -0.00308 0.00213 0.00000 0.05313 10 R10 -0.05828 0.12878 0.00002 0.05683 11 R11 -0.00308 0.00213 0.00000 0.06294 12 R12 -0.00371 0.00064 -0.00006 0.06397 13 R13 0.05828 -0.15230 0.00000 0.06467 14 R14 0.00000 0.00082 0.00000 0.06649 15 R15 0.00308 0.00055 0.00004 0.06733 16 R16 0.00371 -0.00166 -0.00007 0.07020 17 A1 0.11522 -0.10085 0.00000 0.07873 18 A2 -0.03114 0.02229 -0.00004 0.08202 19 A3 -0.03426 0.03344 0.00000 0.08286 20 A4 -0.00531 0.01893 -0.00005 0.08642 21 A5 0.04933 -0.04278 0.00000 0.08703 22 A6 -0.01752 0.00941 0.00001 0.09744 23 A7 0.00000 0.00078 -0.00001 0.11892 24 A8 -0.00968 0.00632 0.00000 0.14966 25 A9 0.00968 -0.00659 0.00000 0.14973 26 A10 -0.11524 0.11201 0.00000 0.15916 27 A11 0.03111 -0.03579 0.00000 0.19264 28 A12 0.03420 -0.02820 -0.00002 0.24812 29 A13 0.00534 -0.02215 0.00002 0.36013 30 A14 -0.04931 0.05652 0.00000 0.36030 31 A15 0.01749 -0.01152 0.00000 0.36030 32 A16 -0.11524 0.11201 0.00000 0.36033 33 A17 -0.04931 0.05652 0.00000 0.36063 34 A18 0.00534 -0.02215 0.00000 0.36063 35 A19 0.03420 -0.02820 0.00000 0.36064 36 A20 0.03111 -0.03579 -0.00002 0.36184 37 A21 0.01749 -0.01152 0.00000 0.36367 38 A22 0.00000 0.00078 0.00001 0.36572 39 A23 0.00968 -0.00659 0.00003 0.38957 40 A24 -0.00968 0.00632 0.00000 0.39391 41 A25 0.11522 -0.10085 0.00000 0.41529 42 A26 0.04933 -0.04278 0.00003 0.48284 43 A27 -0.00531 0.01893 0.000001000.00000 44 A28 -0.03426 0.03344 0.000001000.00000 45 A29 -0.03114 0.02229 0.000001000.00000 46 A30 -0.01752 0.00941 0.000001000.00000 47 D1 0.05816 -0.06582 0.000001000.00000 48 D2 0.05617 -0.06597 0.000001000.00000 49 D3 0.11771 -0.10252 0.000001000.00000 50 D4 0.11571 -0.10267 0.000001000.00000 51 D5 -0.05791 0.03416 0.000001000.00000 52 D6 -0.05990 0.03400 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00217 -0.00561 0.000001000.00000 55 D9 0.00951 -0.00776 0.000001000.00000 56 D10 -0.00951 0.00776 0.000001000.00000 57 D11 -0.00733 0.00215 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00217 0.00561 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00733 -0.00215 0.000001000.00000 62 D16 0.05812 -0.04158 0.000001000.00000 63 D17 0.11767 -0.07570 0.000001000.00000 64 D18 -0.05797 0.08312 0.000001000.00000 65 D19 0.05616 -0.03880 0.000001000.00000 66 D20 0.11572 -0.07291 0.000001000.00000 67 D21 -0.05992 0.08591 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00220 0.00560 0.000001000.00000 70 D24 0.00952 0.00403 0.000001000.00000 71 D25 -0.00952 -0.00403 0.000001000.00000 72 D26 -0.00732 0.00157 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00220 -0.00560 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00732 -0.00157 0.000001000.00000 77 D31 -0.05812 0.04158 0.000001000.00000 78 D32 -0.05616 0.03880 0.000001000.00000 79 D33 0.05797 -0.08312 0.000001000.00000 80 D34 0.05992 -0.08591 0.000001000.00000 81 D35 -0.11767 0.07570 0.000001000.00000 82 D36 -0.11572 0.07291 0.000001000.00000 83 D37 -0.05816 0.06582 0.000001000.00000 84 D38 0.05791 -0.03416 0.000001000.00000 85 D39 -0.11771 0.10252 0.000001000.00000 86 D40 -0.05617 0.06597 0.000001000.00000 87 D41 0.05990 -0.03400 0.000001000.00000 88 D42 -0.11571 0.10267 0.000001000.00000 RFO step: Lambda0=3.945152069D-08 Lambda=-3.50587309D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026559 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 0.00004 0.00000 -0.00014 -0.00014 2.61045 R2 4.04440 -0.00010 0.00000 -0.00018 -0.00018 4.04422 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03003 0.00001 0.00000 0.00003 0.00003 2.03005 R5 2.61049 -0.00001 0.00000 -0.00001 -0.00001 2.61048 R6 2.03407 0.00000 0.00000 -0.00001 -0.00001 2.03407 R7 4.04460 -0.00002 0.00000 -0.00067 -0.00067 4.04393 R8 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R9 2.03001 0.00001 0.00000 0.00004 0.00004 2.03004 R10 2.61049 -0.00001 0.00000 -0.00001 -0.00001 2.61048 R11 2.03001 0.00001 0.00000 0.00004 0.00004 2.03004 R12 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R13 2.61059 0.00004 0.00000 -0.00014 -0.00014 2.61045 R14 2.03407 0.00000 0.00000 -0.00001 -0.00001 2.03407 R15 2.03003 0.00001 0.00000 0.00003 0.00003 2.03005 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80444 0.00000 0.00000 -0.00015 -0.00015 1.80429 A2 2.08799 0.00000 0.00000 0.00008 0.00008 2.08807 A3 2.07434 0.00001 0.00000 0.00016 0.00016 2.07450 A4 1.76420 -0.00002 0.00000 -0.00018 -0.00018 1.76402 A5 1.59557 -0.00002 0.00000 -0.00053 -0.00053 1.59505 A6 2.00150 0.00001 0.00000 0.00020 0.00020 2.00170 A7 2.12389 -0.00001 0.00000 -0.00003 -0.00004 2.12386 A8 2.04969 0.00001 0.00000 0.00020 0.00020 2.04989 A9 2.04972 0.00001 0.00000 0.00016 0.00016 2.04987 A10 1.80441 -0.00001 0.00000 -0.00006 -0.00006 1.80435 A11 2.08816 0.00000 0.00000 -0.00007 -0.00007 2.08810 A12 2.07444 0.00000 0.00000 0.00001 0.00001 2.07444 A13 1.76409 0.00000 0.00000 -0.00008 -0.00008 1.76401 A14 1.59505 0.00000 0.00000 0.00000 0.00000 1.59505 A15 2.00155 0.00001 0.00000 0.00014 0.00014 2.00170 A16 1.80441 -0.00001 0.00000 -0.00006 -0.00006 1.80435 A17 1.59505 0.00000 0.00000 0.00000 0.00000 1.59505 A18 1.76409 0.00000 0.00000 -0.00008 -0.00008 1.76401 A19 2.07444 0.00000 0.00000 0.00001 0.00001 2.07444 A20 2.08816 0.00000 0.00000 -0.00007 -0.00007 2.08810 A21 2.00155 0.00001 0.00000 0.00014 0.00014 2.00170 A22 2.12389 -0.00001 0.00000 -0.00003 -0.00004 2.12386 A23 2.04972 0.00001 0.00000 0.00016 0.00016 2.04987 A24 2.04969 0.00001 0.00000 0.00020 0.00020 2.04989 A25 1.80444 0.00000 0.00000 -0.00015 -0.00015 1.80429 A26 1.59557 -0.00002 0.00000 -0.00053 -0.00053 1.59505 A27 1.76420 -0.00002 0.00000 -0.00018 -0.00018 1.76402 A28 2.07434 0.00001 0.00000 0.00016 0.00016 2.07450 A29 2.08799 0.00000 0.00000 0.00008 0.00008 2.08807 A30 2.00150 0.00001 0.00000 0.00020 0.00020 2.00170 D1 1.13008 0.00001 0.00000 0.00022 0.00022 1.13030 D2 -1.63719 -0.00001 0.00000 -0.00077 -0.00077 -1.63797 D3 3.07202 0.00000 0.00000 -0.00007 -0.00007 3.07195 D4 0.30474 -0.00003 0.00000 -0.00106 -0.00106 0.30368 D5 -0.60160 0.00003 0.00000 0.00088 0.00088 -0.60071 D6 2.91432 0.00001 0.00000 -0.00011 -0.00011 2.91421 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09678 0.00000 0.00000 0.00001 0.00001 -2.09676 D9 2.17065 0.00000 0.00000 -0.00005 -0.00005 2.17060 D10 -2.17065 0.00000 0.00000 0.00005 0.00005 -2.17060 D11 2.01576 0.00000 0.00000 0.00007 0.00007 2.01582 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09678 0.00000 0.00000 -0.00001 -0.00001 2.09676 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01576 0.00000 0.00000 -0.00007 -0.00007 -2.01582 D16 -1.13007 -0.00001 0.00000 -0.00026 -0.00026 -1.13033 D17 -3.07193 0.00000 0.00000 -0.00008 -0.00008 -3.07201 D18 0.60101 -0.00001 0.00000 -0.00030 -0.00030 0.60071 D19 1.63720 0.00002 0.00000 0.00074 0.00074 1.63794 D20 -0.30466 0.00003 0.00000 0.00092 0.00092 -0.30374 D21 -2.91491 0.00001 0.00000 0.00070 0.00070 -2.91421 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 D24 -2.17078 0.00000 0.00000 0.00013 0.00013 -2.17065 D25 2.17078 0.00000 0.00000 -0.00013 -0.00013 2.17065 D26 -2.01569 -0.00001 0.00000 -0.00014 -0.00014 -2.01582 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09672 0.00000 0.00000 0.00000 0.00000 -2.09672 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01569 0.00001 0.00000 0.00014 0.00014 2.01582 D31 1.13007 0.00001 0.00000 0.00026 0.00026 1.13033 D32 -1.63720 -0.00002 0.00000 -0.00074 -0.00074 -1.63794 D33 -0.60101 0.00001 0.00000 0.00030 0.00030 -0.60071 D34 2.91491 -0.00001 0.00000 -0.00070 -0.00070 2.91421 D35 3.07193 0.00000 0.00000 0.00008 0.00008 3.07201 D36 0.30466 -0.00003 0.00000 -0.00092 -0.00092 0.30374 D37 -1.13008 -0.00001 0.00000 -0.00022 -0.00022 -1.13030 D38 0.60160 -0.00003 0.00000 -0.00088 -0.00088 0.60071 D39 -3.07202 0.00000 0.00000 0.00007 0.00007 -3.07195 D40 1.63719 0.00001 0.00000 0.00077 0.00077 1.63797 D41 -2.91432 -0.00001 0.00000 0.00011 0.00011 -2.91421 D42 -0.30474 0.00003 0.00000 0.00106 0.00106 -0.30368 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.555738D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3162 1.5088 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1402 3.5478 1.5532 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5088 1.3162 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1403 1.5532 3.5478 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5088 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3162 1.5088 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3868 70.091 111.3427 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6331 121.8623 109.9689 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8511 121.8246 109.9779 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0814 110.0452 108.3307 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4195 91.1357 109.4043 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6772 116.3127 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6902 124.8019 124.8019 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4385 119.6774 115.5122 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.44 115.5122 119.6774 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3851 111.3427 70.091 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6429 109.9689 121.8623 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8564 109.9779 121.8246 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.075 108.3307 110.0452 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3899 109.4043 91.1357 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6806 107.7302 116.3127 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3851 111.3427 70.091 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3899 109.4043 91.1357 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.075 108.3307 110.0452 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8564 109.9779 121.8246 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6429 109.9689 121.8623 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6806 107.7302 116.3127 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6902 124.8019 124.8019 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.44 115.5122 119.6774 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4385 119.6774 115.5122 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3868 70.091 111.3427 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4195 91.1357 109.4043 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0814 110.0452 108.3307 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8511 121.8246 109.9779 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6331 121.8623 109.9689 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6772 116.3127 107.7302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7488 77.3107 100.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8043 -101.578 -78.9302 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0137 179.0888 -139.9183 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4606 0.2001 41.1515 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4689 -1.1545 -21.4383 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.978 179.9568 159.6315 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1365 -123.626 -121.7719 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3691 117.7422 121.045 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3691 -117.7422 -121.045 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4944 118.6318 117.1831 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1365 123.626 121.7719 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4944 -118.6318 -117.1831 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.748 -100.0 -77.3107 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0083 139.9183 -179.0888 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4353 21.4383 1.1545 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8048 78.9302 101.578 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4555 -41.1515 -0.2001 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.0119 -159.6315 -179.9568 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1332 121.7719 123.626 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3765 -121.045 -117.7422 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3765 121.045 117.7422 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4903 -117.1831 -118.6318 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1332 -121.7719 -123.626 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4903 117.1831 118.6318 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.748 100.0 77.3107 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8048 -78.9302 -101.578 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4353 -21.4383 -1.1545 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.0119 159.6315 179.9568 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0083 -139.9183 179.0888 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4555 41.1515 0.2001 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7488 -77.3107 -100.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4689 1.1545 21.4383 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0137 -179.0888 139.9183 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8043 101.578 78.9302 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.978 -179.9568 -159.6315 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4606 -0.2001 -41.1515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631971 2.387982 -0.838337 2 6 0 1.334232 1.206337 -0.700553 3 6 0 0.714768 -0.023295 -0.812668 4 6 0 -0.634112 -0.051879 0.848845 5 6 0 -0.417729 1.169211 1.457464 6 6 0 -0.716844 2.359400 0.823097 7 1 0 1.132983 3.324834 -0.681376 8 1 0 2.269065 1.244106 -0.168325 9 1 0 0.294640 1.202266 2.263717 10 1 0 -1.567144 2.398066 0.167738 11 1 0 -0.476008 3.290738 1.300536 12 1 0 -0.184785 2.427360 -1.535014 13 1 0 1.278549 -0.920135 -0.636142 14 1 0 -0.097217 -0.133333 -1.507327 15 1 0 -1.478940 -0.162613 0.194642 16 1 0 -0.330357 -0.954229 1.345665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381463 0.000000 3 C 2.412834 1.381412 0.000000 4 C 3.225286 2.803234 2.140308 0.000000 5 C 2.803208 2.779890 2.803234 1.381412 0.000000 6 C 2.140206 2.803208 3.225286 2.412834 1.381463 7 H 1.073937 2.128121 3.376700 4.106871 3.409700 8 H 2.106524 1.076386 2.106495 3.338061 3.141284 9 H 3.338031 3.141284 3.338061 2.106495 1.076386 10 H 2.418346 3.254555 3.468617 2.708632 2.120055 11 H 2.572424 3.409700 4.106871 3.376700 2.128121 12 H 1.074244 2.120055 2.708632 3.468617 3.254555 13 H 3.376772 2.128176 1.073934 2.572417 3.409679 14 H 2.708559 2.120057 1.074234 2.417941 3.254126 15 H 3.468217 3.254126 2.417941 1.074234 2.120057 16 H 4.106862 3.409679 2.572417 1.073934 2.128176 6 7 8 9 10 6 C 0.000000 7 H 2.572424 0.000000 8 H 3.338031 2.425558 0.000000 9 H 2.106524 3.725813 3.132879 0.000000 10 H 1.074244 2.978352 4.020082 3.047836 0.000000 11 H 1.073937 2.553036 3.725813 2.425558 1.808500 12 H 2.418346 1.808500 3.047836 4.020082 2.193431 13 H 4.106862 4.247705 2.425678 3.725834 4.444620 14 H 3.468217 3.762247 3.047877 4.019719 3.372612 15 H 2.708559 4.444304 4.019719 3.047877 2.562339 16 H 3.376772 4.955870 3.725834 2.425678 3.762318 11 12 13 14 15 11 H 0.000000 12 H 2.978352 0.000000 13 H 4.955870 3.762318 0.000000 14 H 4.444304 2.562339 1.808522 0.000000 15 H 3.762247 3.372612 2.977883 2.192421 0.000000 16 H 4.247705 4.444620 2.552900 2.977883 1.808522 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691672 1.004417 1.070103 2 6 0 -0.371487 0.182325 1.389945 3 6 0 -0.371487 -1.161562 1.070154 4 6 0 -0.371487 -1.161562 -1.070154 5 6 0 -0.371487 0.182325 -1.389945 6 6 0 0.691672 1.004417 -1.070103 7 1 0 0.630196 2.056536 1.276518 8 1 0 -1.324667 0.650197 1.566440 9 1 0 -1.324667 0.650197 -1.566440 10 1 0 1.686329 0.599510 -1.096716 11 1 0 0.630196 2.056536 -1.276518 12 1 0 1.686329 0.599510 1.096716 13 1 0 -1.241346 -1.756643 1.276450 14 1 0 0.557302 -1.700681 1.096211 15 1 0 0.557302 -1.700681 -1.096211 16 1 0 -1.241346 -1.756643 -1.276450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347979 3.7580660 2.3798379 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03912 -0.94466 -0.87857 Alpha occ. eigenvalues -- -0.77582 -0.72508 -0.66471 -0.62740 -0.61202 Alpha occ. eigenvalues -- -0.56351 -0.54064 -0.52280 -0.50446 -0.48522 Alpha occ. eigenvalues -- -0.47659 -0.31347 -0.29220 Alpha virt. eigenvalues -- 0.14563 0.17061 0.26439 0.28743 0.30578 Alpha virt. eigenvalues -- 0.31835 0.34067 0.35700 0.37636 0.38684 Alpha virt. eigenvalues -- 0.38921 0.42530 0.43029 0.48102 0.53553 Alpha virt. eigenvalues -- 0.59312 0.63306 0.84098 0.87175 0.96810 Alpha virt. eigenvalues -- 0.96901 0.98637 1.00482 1.01018 1.07040 Alpha virt. eigenvalues -- 1.08302 1.09478 1.12993 1.16174 1.18644 Alpha virt. eigenvalues -- 1.25695 1.25774 1.31744 1.32581 1.32649 Alpha virt. eigenvalues -- 1.36834 1.37293 1.37345 1.40827 1.41332 Alpha virt. eigenvalues -- 1.43861 1.46662 1.47394 1.61228 1.78579 Alpha virt. eigenvalues -- 1.84834 1.86644 1.97387 2.11035 2.63462 Alpha virt. eigenvalues -- 2.69536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341914 0.439160 -0.105780 -0.020003 -0.032973 0.081365 2 C 0.439160 5.281866 0.439302 -0.032959 -0.085964 -0.032973 3 C -0.105780 0.439302 5.341997 0.081136 -0.032959 -0.020003 4 C -0.020003 -0.032959 0.081136 5.341997 0.439302 -0.105780 5 C -0.032973 -0.085964 -0.032959 0.439302 5.281866 0.439160 6 C 0.081365 -0.032973 -0.020003 -0.105780 0.439160 5.341914 7 H 0.392457 -0.044238 0.003248 0.000120 0.000416 -0.009488 8 H -0.043501 0.407753 -0.043503 0.000474 -0.000291 0.000476 9 H 0.000476 -0.000291 0.000474 -0.043503 0.407753 -0.043501 10 H -0.016248 -0.000075 0.000332 0.000902 -0.054299 0.395156 11 H -0.009488 0.000416 0.000120 0.003248 -0.044238 0.392457 12 H 0.395156 -0.054299 0.000902 0.000332 -0.000075 -0.016248 13 H 0.003246 -0.044224 0.392458 -0.009481 0.000416 0.000120 14 H 0.000905 -0.054299 0.395167 -0.016264 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016264 0.395167 -0.054299 0.000905 16 H 0.000120 0.000416 -0.009481 0.392458 -0.044224 0.003246 7 8 9 10 11 12 1 C 0.392457 -0.043501 0.000476 -0.016248 -0.009488 0.395156 2 C -0.044238 0.407753 -0.000291 -0.000075 0.000416 -0.054299 3 C 0.003248 -0.043503 0.000474 0.000332 0.000120 0.000902 4 C 0.000120 0.000474 -0.043503 0.000902 0.003248 0.000332 5 C 0.000416 -0.000291 0.407753 -0.054299 -0.044238 -0.000075 6 C -0.009488 0.000476 -0.043501 0.395156 0.392457 -0.016248 7 H 0.468381 -0.002374 -0.000007 0.000226 -0.000079 -0.023500 8 H -0.002374 0.469844 0.000042 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000042 0.469844 0.002376 -0.002374 -0.000006 10 H 0.000226 -0.000006 0.002376 0.477465 -0.023500 -0.001567 11 H -0.000079 -0.000007 -0.002374 -0.023500 0.468381 0.000226 12 H -0.023500 0.002376 -0.000006 -0.001567 0.000226 0.477465 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002376 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000905 0.000333 0.000120 2 C -0.044224 -0.054299 -0.000075 0.000416 3 C 0.392458 0.395167 -0.016264 -0.009481 4 C -0.009481 -0.016264 0.395167 0.392458 5 C 0.000416 -0.000075 -0.054299 -0.044224 6 C 0.000120 0.000333 0.000905 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002372 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468342 -0.023496 0.000226 -0.000080 14 H -0.023496 0.477457 -0.001571 0.000226 15 H 0.000226 -0.001571 0.477457 -0.023496 16 H -0.000080 0.000226 -0.023496 0.468342 Mulliken atomic charges: 1 1 C -0.427138 2 C -0.219515 3 C -0.427147 4 C -0.427147 5 C -0.219515 6 C -0.427138 7 H 0.214932 8 H 0.208725 9 H 0.208725 10 H 0.217594 11 H 0.214932 12 H 0.217594 13 H 0.214945 14 H 0.217604 15 H 0.217604 16 H 0.214945 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005388 2 C -0.010790 3 C 0.005402 4 C 0.005402 5 C -0.010790 6 C 0.005388 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1422 Y= -0.0701 Z= 0.0000 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0610 YY= -35.7976 ZZ= -44.8227 XY= 0.1698 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8328 YY= 3.0962 ZZ= -5.9289 XY= 0.1698 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2792 YYY= 1.3877 ZZZ= 0.0000 XYY= -0.2876 XXY= -1.3885 XXZ= 0.0000 XZZ= -2.0082 YZZ= 0.9898 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5419 YYYY= -267.2907 ZZZZ= -435.2693 XXXY= -44.7513 XXXZ= 0.0000 YYYX= -41.7360 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2825 XXZZ= -83.8691 YYZZ= -108.6216 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0010 N-N= 2.288230385945D+02 E-N=-9.959912579872D+02 KE= 2.312133636504D+02 Symmetry A' KE= 1.154370294103D+02 Symmetry A" KE= 1.157763342402D+02 1|1|UNPC-CHWS-LAP66|FTS|RHF|3-21G|C6H10|LL4310|27-Nov-2012|0||# opt=qs t2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.63197 12726,2.3879822621,-0.8383367973|C,1.3342318163,1.2063367231,-0.700553 3907|C,0.7147678836,-0.0232945144,-0.812667922|C,-0.6341119852,-0.0518 785724,0.8488452806|C,-0.4177293082,1.1692109867,1.4574642403|C,-0.716 8441508,2.3593995698,0.8230970232|H,1.1329833977,3.3248339527,-0.68137 57558|H,2.2690650395,1.244105687,-0.1683254589|H,0.2946402273,1.202265 7317,2.2637168372|H,-1.5671438208,2.3980664365,0.167737925|H,-0.476008 3434,3.2907378746,1.3005361125|H,-0.1847845135,2.4273599559,-1.5350143 312|H,1.2785489966,-0.9201350987,-0.6361415402|H,-0.0972170006,-0.1333 329015,-1.5073265183|H,-1.4789399267,-0.1626129354,0.1946418609|H,-0.3 303572451,-0.954229365,1.3456650121||Version=EM64W-G09RevC.01|State=1- A'|HF=-231.6028023|RMSD=4.277e-009|RMSF=3.426e-005|Dipole=-0.0483961,- 0.0021968,-0.0393276|Quadrupole=-0.5181326,2.3622124,-1.8440799,-0.065 0659,3.156835,0.0636495|PG=CS [X(C6H10)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:44:35 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\ll4310\Desktop\Module 3 Third year labs\Boat\boat_input_meanttowork.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6319712726,2.3879822621,-0.8383367973 C,0,1.3342318163,1.2063367231,-0.7005533907 C,0,0.7147678836,-0.0232945144,-0.812667922 C,0,-0.6341119852,-0.0518785724,0.8488452806 C,0,-0.4177293082,1.1692109867,1.4574642403 C,0,-0.7168441508,2.3593995698,0.8230970232 H,0,1.1329833977,3.3248339527,-0.6813757558 H,0,2.2690650395,1.244105687,-0.1683254589 H,0,0.2946402273,1.2022657317,2.2637168372 H,0,-1.5671438208,2.3980664365,0.167737925 H,0,-0.4760083434,3.2907378746,1.3005361125 H,0,-0.1847845135,2.4273599559,-1.5350143312 H,0,1.2785489966,-0.9201350987,-0.6361415402 H,0,-0.0972170006,-0.1333329015,-1.5073265183 H,0,-1.4789399267,-0.1626129354,0.1946418609 H,0,-0.3303572451,-0.954229365,1.3456650121 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1403 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3868 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6331 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8511 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0814 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4195 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6772 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6902 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4385 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.44 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3851 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6429 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8564 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.075 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3899 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6806 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3851 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3899 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.075 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8564 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6429 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6806 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6902 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.44 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4385 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3868 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4195 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0814 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8511 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6331 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6772 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7488 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8043 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0137 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4606 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4689 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.978 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1365 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3691 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3691 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4944 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1365 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4944 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.748 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0083 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4353 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8048 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4555 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.0119 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1332 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3765 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3765 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4903 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1332 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4903 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.748 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8048 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4353 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.0119 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0083 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4555 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7488 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4689 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0137 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8043 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.978 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4606 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631971 2.387982 -0.838337 2 6 0 1.334232 1.206337 -0.700553 3 6 0 0.714768 -0.023295 -0.812668 4 6 0 -0.634112 -0.051879 0.848845 5 6 0 -0.417729 1.169211 1.457464 6 6 0 -0.716844 2.359400 0.823097 7 1 0 1.132983 3.324834 -0.681376 8 1 0 2.269065 1.244106 -0.168325 9 1 0 0.294640 1.202266 2.263717 10 1 0 -1.567144 2.398066 0.167738 11 1 0 -0.476008 3.290738 1.300536 12 1 0 -0.184785 2.427360 -1.535014 13 1 0 1.278549 -0.920135 -0.636142 14 1 0 -0.097217 -0.133333 -1.507327 15 1 0 -1.478940 -0.162613 0.194642 16 1 0 -0.330357 -0.954229 1.345665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381463 0.000000 3 C 2.412834 1.381412 0.000000 4 C 3.225286 2.803234 2.140308 0.000000 5 C 2.803208 2.779890 2.803234 1.381412 0.000000 6 C 2.140206 2.803208 3.225286 2.412834 1.381463 7 H 1.073937 2.128121 3.376700 4.106871 3.409700 8 H 2.106524 1.076386 2.106495 3.338061 3.141284 9 H 3.338031 3.141284 3.338061 2.106495 1.076386 10 H 2.418346 3.254555 3.468617 2.708632 2.120055 11 H 2.572424 3.409700 4.106871 3.376700 2.128121 12 H 1.074244 2.120055 2.708632 3.468617 3.254555 13 H 3.376772 2.128176 1.073934 2.572417 3.409679 14 H 2.708559 2.120057 1.074234 2.417941 3.254126 15 H 3.468217 3.254126 2.417941 1.074234 2.120057 16 H 4.106862 3.409679 2.572417 1.073934 2.128176 6 7 8 9 10 6 C 0.000000 7 H 2.572424 0.000000 8 H 3.338031 2.425558 0.000000 9 H 2.106524 3.725813 3.132879 0.000000 10 H 1.074244 2.978352 4.020082 3.047836 0.000000 11 H 1.073937 2.553036 3.725813 2.425558 1.808500 12 H 2.418346 1.808500 3.047836 4.020082 2.193431 13 H 4.106862 4.247705 2.425678 3.725834 4.444620 14 H 3.468217 3.762247 3.047877 4.019719 3.372612 15 H 2.708559 4.444304 4.019719 3.047877 2.562339 16 H 3.376772 4.955870 3.725834 2.425678 3.762318 11 12 13 14 15 11 H 0.000000 12 H 2.978352 0.000000 13 H 4.955870 3.762318 0.000000 14 H 4.444304 2.562339 1.808522 0.000000 15 H 3.762247 3.372612 2.977883 2.192421 0.000000 16 H 4.247705 4.444620 2.552900 2.977883 1.808522 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691672 1.004417 1.070103 2 6 0 -0.371487 0.182325 1.389945 3 6 0 -0.371487 -1.161562 1.070154 4 6 0 -0.371487 -1.161562 -1.070154 5 6 0 -0.371487 0.182325 -1.389945 6 6 0 0.691672 1.004417 -1.070103 7 1 0 0.630196 2.056536 1.276518 8 1 0 -1.324667 0.650197 1.566440 9 1 0 -1.324667 0.650197 -1.566440 10 1 0 1.686329 0.599510 -1.096716 11 1 0 0.630196 2.056536 -1.276518 12 1 0 1.686329 0.599510 1.096716 13 1 0 -1.241346 -1.756643 1.276450 14 1 0 0.557302 -1.700681 1.096211 15 1 0 0.557302 -1.700681 -1.096211 16 1 0 -1.241346 -1.756643 -1.276450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347979 3.7580660 2.3798379 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8230385945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Boat\boat_input_meanttowork.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602802342 A.U. after 1 cycles Convg = 0.1130D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D+00 4.17D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.78D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.99D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-12 3.24D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.57D-13 1.15D-07. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.01D-02 1.26D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.89D-03 2.54D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.61D-05 1.33D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 3.71D-07 1.06D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.72D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.68D-11 1.51D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.09D-13 1.01D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.21D-15 5.92D-09. Inverted reduced A of dimension 172 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03912 -0.94466 -0.87857 Alpha occ. eigenvalues -- -0.77582 -0.72508 -0.66471 -0.62740 -0.61202 Alpha occ. eigenvalues -- -0.56351 -0.54064 -0.52280 -0.50446 -0.48522 Alpha occ. eigenvalues -- -0.47659 -0.31347 -0.29220 Alpha virt. eigenvalues -- 0.14563 0.17061 0.26439 0.28743 0.30578 Alpha virt. eigenvalues -- 0.31835 0.34067 0.35700 0.37636 0.38684 Alpha virt. eigenvalues -- 0.38921 0.42530 0.43029 0.48102 0.53553 Alpha virt. eigenvalues -- 0.59312 0.63306 0.84098 0.87175 0.96810 Alpha virt. eigenvalues -- 0.96901 0.98637 1.00482 1.01018 1.07040 Alpha virt. eigenvalues -- 1.08302 1.09478 1.12993 1.16174 1.18644 Alpha virt. eigenvalues -- 1.25695 1.25774 1.31744 1.32581 1.32649 Alpha virt. eigenvalues -- 1.36834 1.37293 1.37345 1.40827 1.41332 Alpha virt. eigenvalues -- 1.43861 1.46662 1.47394 1.61228 1.78579 Alpha virt. eigenvalues -- 1.84834 1.86644 1.97387 2.11035 2.63462 Alpha virt. eigenvalues -- 2.69536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341914 0.439160 -0.105780 -0.020003 -0.032973 0.081365 2 C 0.439160 5.281866 0.439302 -0.032959 -0.085964 -0.032973 3 C -0.105780 0.439302 5.341997 0.081136 -0.032959 -0.020003 4 C -0.020003 -0.032959 0.081136 5.341997 0.439302 -0.105780 5 C -0.032973 -0.085964 -0.032959 0.439302 5.281866 0.439160 6 C 0.081365 -0.032973 -0.020003 -0.105780 0.439160 5.341914 7 H 0.392457 -0.044238 0.003248 0.000120 0.000416 -0.009488 8 H -0.043501 0.407753 -0.043503 0.000474 -0.000291 0.000476 9 H 0.000476 -0.000291 0.000474 -0.043503 0.407753 -0.043501 10 H -0.016248 -0.000075 0.000332 0.000902 -0.054299 0.395156 11 H -0.009488 0.000416 0.000120 0.003248 -0.044238 0.392457 12 H 0.395156 -0.054299 0.000902 0.000332 -0.000075 -0.016248 13 H 0.003246 -0.044224 0.392458 -0.009481 0.000416 0.000120 14 H 0.000905 -0.054299 0.395167 -0.016264 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016264 0.395167 -0.054299 0.000905 16 H 0.000120 0.000416 -0.009481 0.392458 -0.044224 0.003246 7 8 9 10 11 12 1 C 0.392457 -0.043501 0.000476 -0.016248 -0.009488 0.395156 2 C -0.044238 0.407753 -0.000291 -0.000075 0.000416 -0.054299 3 C 0.003248 -0.043503 0.000474 0.000332 0.000120 0.000902 4 C 0.000120 0.000474 -0.043503 0.000902 0.003248 0.000332 5 C 0.000416 -0.000291 0.407753 -0.054299 -0.044238 -0.000075 6 C -0.009488 0.000476 -0.043501 0.395156 0.392457 -0.016248 7 H 0.468381 -0.002374 -0.000007 0.000226 -0.000079 -0.023500 8 H -0.002374 0.469844 0.000042 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000042 0.469844 0.002376 -0.002374 -0.000006 10 H 0.000226 -0.000006 0.002376 0.477465 -0.023500 -0.001567 11 H -0.000079 -0.000007 -0.002374 -0.023500 0.468381 0.000226 12 H -0.023500 0.002376 -0.000006 -0.001567 0.000226 0.477465 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002376 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000905 0.000333 0.000120 2 C -0.044224 -0.054299 -0.000075 0.000416 3 C 0.392458 0.395167 -0.016264 -0.009481 4 C -0.009481 -0.016264 0.395167 0.392458 5 C 0.000416 -0.000075 -0.054299 -0.044224 6 C 0.000120 0.000333 0.000905 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002372 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468342 -0.023496 0.000226 -0.000080 14 H -0.023496 0.477457 -0.001571 0.000226 15 H 0.000226 -0.001571 0.477457 -0.023496 16 H -0.000080 0.000226 -0.023496 0.468342 Mulliken atomic charges: 1 1 C -0.427138 2 C -0.219515 3 C -0.427147 4 C -0.427147 5 C -0.219515 6 C -0.427138 7 H 0.214932 8 H 0.208725 9 H 0.208725 10 H 0.217594 11 H 0.214932 12 H 0.217594 13 H 0.214945 14 H 0.217604 15 H 0.217604 16 H 0.214945 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005388 2 C -0.010790 3 C 0.005402 4 C 0.005402 5 C -0.010790 6 C 0.005388 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064557 2 C -0.168941 3 C 0.064425 4 C 0.064425 5 C -0.168941 6 C 0.064557 7 H 0.004859 8 H 0.022868 9 H 0.022868 10 H 0.003621 11 H 0.004859 12 H 0.003621 13 H 0.004931 14 H 0.003679 15 H 0.003679 16 H 0.004931 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073038 2 C -0.146073 3 C 0.073035 4 C 0.073035 5 C -0.146073 6 C 0.073038 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1422 Y= -0.0701 Z= 0.0000 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0610 YY= -35.7976 ZZ= -44.8227 XY= 0.1698 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8328 YY= 3.0962 ZZ= -5.9289 XY= 0.1698 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2792 YYY= 1.3877 ZZZ= 0.0000 XYY= -0.2876 XXY= -1.3885 XXZ= 0.0000 XZZ= -2.0082 YZZ= 0.9898 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5419 YYYY= -267.2907 ZZZZ= -435.2693 XXXY= -44.7513 XXXZ= 0.0000 YYYX= -41.7360 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2825 XXZZ= -83.8691 YYZZ= -108.6216 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0010 N-N= 2.288230385945D+02 E-N=-9.959912579826D+02 KE= 2.312133636505D+02 Symmetry A' KE= 1.154370294100D+02 Symmetry A" KE= 1.157763342405D+02 Exact polarizability: 54.977 9.452 69.603 0.000 0.000 63.758 Approx polarizability: 52.752 10.504 69.008 0.000 0.000 59.571 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.7531 -4.7304 -0.0004 0.0005 0.0013 3.7370 Low frequencies --- 4.6702 155.3220 381.7201 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.7531 155.3219 381.7201 Red. masses -- 8.4582 2.2249 5.3947 Frc consts -- 3.5142 0.0316 0.4631 IR Inten -- 1.6291 0.0000 0.0611 Raman Activ -- 26.9893 0.1939 42.1110 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.40 0.12 -0.11 -0.01 0.00 0.01 0.29 2 6 0.05 0.11 0.00 0.02 0.04 0.00 0.00 0.00 0.19 3 6 0.00 -0.07 -0.40 -0.16 0.03 0.01 -0.01 -0.01 0.29 4 6 0.00 -0.07 0.40 0.16 -0.03 0.01 -0.01 -0.01 -0.29 5 6 0.05 0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.05 -0.04 -0.40 -0.12 0.11 -0.01 0.00 0.01 -0.29 7 1 -0.02 0.03 0.02 0.31 -0.11 0.05 0.02 0.01 0.28 8 1 0.02 0.05 0.00 0.08 0.17 0.00 0.03 -0.01 0.36 9 1 0.02 0.05 0.00 -0.08 -0.17 0.00 0.03 -0.01 -0.36 10 1 -0.05 -0.04 0.27 -0.06 0.27 -0.12 0.00 0.00 -0.08 11 1 -0.02 0.03 -0.02 -0.31 0.11 0.05 0.02 0.01 -0.28 12 1 -0.05 -0.04 -0.27 0.06 -0.27 -0.12 0.00 0.00 0.08 13 1 0.03 0.00 -0.02 -0.28 0.18 -0.05 0.00 -0.02 0.28 14 1 0.00 -0.07 0.27 -0.25 -0.12 0.12 0.00 0.00 0.08 15 1 0.00 -0.07 -0.27 0.25 0.12 0.12 0.00 0.00 -0.08 16 1 0.03 0.00 0.02 0.28 -0.18 -0.05 0.00 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.1601 441.7579 459.0912 Red. masses -- 4.5462 2.1415 2.1542 Frc consts -- 0.4183 0.2462 0.2675 IR Inten -- 0.0000 12.2173 0.0032 Raman Activ -- 21.0842 18.1990 1.7926 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 0.21 -0.08 0.04 -0.08 -0.02 0.06 -0.07 2 6 0.06 0.12 0.00 0.01 0.00 0.15 0.11 -0.05 0.14 3 6 0.03 0.17 -0.21 -0.08 0.04 -0.08 -0.06 -0.02 -0.07 4 6 -0.03 -0.17 -0.21 0.08 -0.04 -0.08 -0.06 -0.02 0.07 5 6 -0.06 -0.12 0.00 -0.01 0.00 0.15 0.11 -0.05 -0.14 6 6 -0.11 -0.13 0.21 0.08 -0.04 -0.08 -0.02 0.06 0.07 7 1 0.10 0.12 0.23 -0.08 0.04 -0.04 -0.13 0.04 0.03 8 1 0.07 0.15 0.00 0.06 -0.03 0.54 0.15 -0.08 0.47 9 1 -0.07 -0.15 0.00 -0.06 0.03 0.54 0.15 -0.08 -0.47 10 1 -0.11 -0.13 0.22 0.05 -0.10 -0.24 0.04 0.21 0.18 11 1 -0.10 -0.12 0.23 0.08 -0.04 -0.04 -0.13 0.04 -0.03 12 1 0.11 0.13 0.22 -0.05 0.10 -0.24 0.04 0.21 -0.18 13 1 0.04 0.16 -0.23 -0.08 0.04 -0.04 -0.11 0.08 0.03 14 1 0.04 0.17 -0.22 -0.11 -0.02 -0.24 -0.14 -0.16 -0.18 15 1 -0.04 -0.17 -0.22 0.11 0.02 -0.24 -0.14 -0.16 0.18 16 1 -0.04 -0.16 -0.23 0.08 -0.04 -0.04 -0.11 0.08 -0.03 7 8 9 A" A' A' Frequencies -- 459.7321 494.0600 858.3085 Red. masses -- 1.7178 1.8138 1.4368 Frc consts -- 0.2139 0.2608 0.6236 IR Inten -- 2.7791 0.0411 0.1261 Raman Activ -- 0.6355 8.1825 5.1378 Depolar (P) -- 0.7500 0.1993 0.7301 Depolar (U) -- 0.8571 0.3323 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.01 0.02 0.08 0.05 0.00 -0.04 0.00 2 6 0.11 -0.05 -0.03 0.07 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.06 -0.07 0.01 -0.05 -0.07 0.05 0.03 0.03 0.00 4 6 0.06 0.07 0.01 -0.05 -0.07 -0.05 0.03 0.03 0.00 5 6 -0.11 0.05 -0.03 0.07 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 0.01 0.02 0.08 -0.05 0.00 -0.04 0.00 7 1 -0.27 0.09 -0.03 -0.24 0.08 -0.01 -0.13 0.03 -0.38 8 1 0.09 -0.04 -0.13 0.04 -0.02 -0.31 -0.06 0.03 -0.23 9 1 -0.09 0.04 -0.13 0.04 -0.02 0.31 -0.06 0.03 0.23 10 1 -0.12 -0.35 0.09 0.11 0.30 -0.12 0.04 0.07 -0.22 11 1 0.27 -0.09 -0.03 -0.24 0.08 0.01 -0.13 0.03 0.38 12 1 0.12 0.35 0.09 0.11 0.30 0.12 0.04 0.07 0.22 13 1 -0.23 0.16 -0.03 -0.21 0.14 -0.01 -0.10 0.08 -0.38 14 1 -0.20 -0.30 0.09 -0.17 -0.27 0.12 -0.03 -0.07 0.21 15 1 0.20 0.30 0.09 -0.17 -0.27 -0.12 -0.03 -0.07 -0.21 16 1 0.23 -0.16 -0.03 -0.21 0.14 0.01 -0.10 0.08 0.38 10 11 12 A' A" A' Frequencies -- 865.2573 871.9927 885.8815 Red. masses -- 1.2602 1.4576 1.0880 Frc consts -- 0.5559 0.6530 0.5031 IR Inten -- 15.8768 71.7292 7.4724 Raman Activ -- 1.1326 6.2596 0.6312 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.04 0.01 -0.03 -0.03 0.02 -0.03 0.01 2 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 3 6 0.02 -0.04 0.04 0.03 0.02 -0.03 -0.04 0.00 -0.01 4 6 0.02 -0.04 -0.04 -0.03 -0.02 -0.03 -0.04 0.00 0.01 5 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 6 6 -0.04 -0.01 0.04 -0.01 0.03 -0.03 0.02 -0.03 -0.01 7 1 0.07 0.04 -0.29 -0.03 0.03 -0.38 -0.21 0.03 -0.37 8 1 0.03 0.06 0.00 -0.08 0.04 -0.39 0.04 0.08 0.00 9 1 0.03 0.06 0.00 0.08 -0.04 -0.39 0.04 0.08 0.00 10 1 -0.08 -0.09 0.37 -0.02 -0.01 0.12 0.09 0.15 -0.18 11 1 0.07 0.04 0.29 0.03 -0.03 -0.38 -0.21 0.03 0.37 12 1 -0.08 -0.09 -0.37 0.02 0.01 0.12 0.09 0.15 0.18 13 1 -0.01 0.08 0.29 -0.04 0.01 -0.38 0.15 -0.15 0.37 14 1 -0.03 -0.12 0.37 0.01 -0.02 0.12 0.07 0.17 -0.18 15 1 -0.03 -0.12 -0.37 -0.01 0.02 0.12 0.07 0.17 0.18 16 1 -0.01 0.08 -0.29 0.04 -0.01 -0.38 0.15 -0.15 -0.37 13 14 15 A" A" A' Frequencies -- 981.1172 1085.2039 1105.8343 Red. masses -- 1.2294 1.0424 1.8287 Frc consts -- 0.6972 0.7233 1.3176 IR Inten -- 0.0000 0.0000 2.6605 Raman Activ -- 0.7827 3.8271 7.1620 Depolar (P) -- 0.7500 0.7500 0.0478 Depolar (U) -- 0.8571 0.8571 0.0912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.02 0.02 0.01 -0.04 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.11 3 6 0.07 0.00 0.00 0.03 0.00 -0.01 0.05 0.09 0.04 4 6 -0.07 0.00 0.00 -0.03 0.00 -0.01 0.05 0.09 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.11 6 6 0.05 -0.05 0.00 0.02 -0.02 0.01 -0.04 -0.10 -0.04 7 1 0.22 0.02 0.27 0.20 0.08 -0.25 -0.30 -0.08 -0.18 8 1 -0.06 -0.13 0.00 -0.09 -0.17 0.00 0.10 -0.05 0.41 9 1 0.06 0.13 0.00 0.09 0.17 0.00 0.10 -0.05 -0.41 10 1 0.13 0.16 -0.27 0.12 0.23 0.24 0.02 0.07 0.09 11 1 -0.22 -0.02 0.27 -0.20 -0.08 -0.25 -0.30 -0.08 0.18 12 1 -0.13 -0.16 -0.27 -0.12 -0.23 0.24 0.02 0.07 -0.09 13 1 -0.12 0.18 -0.27 -0.06 0.20 0.25 -0.12 0.29 -0.18 14 1 -0.05 -0.20 0.27 -0.11 -0.23 -0.24 -0.04 -0.06 -0.09 15 1 0.05 0.20 0.27 0.11 0.23 -0.24 -0.04 -0.06 0.09 16 1 0.12 -0.18 -0.27 0.06 -0.20 0.25 -0.12 0.29 0.18 16 17 18 A' A" A' Frequencies -- 1119.1878 1131.1205 1160.6688 Red. masses -- 1.0767 1.9126 1.2584 Frc consts -- 0.7946 1.4417 0.9988 IR Inten -- 0.2039 26.5369 0.1529 Raman Activ -- 0.0001 0.1134 19.2480 Depolar (P) -- 0.7113 0.7500 0.3205 Depolar (U) -- 0.8313 0.8571 0.4854 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.05 0.13 0.01 -0.03 -0.05 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.02 -0.01 0.03 3 6 -0.04 0.00 0.01 -0.07 -0.12 0.01 0.03 0.06 -0.03 4 6 -0.04 0.00 -0.01 0.07 0.12 0.01 0.03 0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.02 -0.01 -0.03 6 6 0.02 -0.03 0.01 -0.05 -0.13 0.01 -0.03 -0.05 0.03 7 1 -0.21 -0.08 0.19 0.38 0.17 -0.05 -0.18 -0.14 0.36 8 1 0.12 0.24 0.00 -0.07 0.03 -0.18 0.00 0.00 -0.13 9 1 0.12 0.24 0.00 0.07 -0.03 -0.18 0.00 0.00 0.13 10 1 0.12 0.22 0.25 0.03 0.08 -0.17 0.00 0.03 -0.24 11 1 -0.21 -0.08 -0.19 -0.38 -0.17 -0.05 -0.18 -0.14 -0.36 12 1 0.12 0.22 -0.25 -0.03 -0.08 -0.17 0.00 0.03 0.24 13 1 0.07 -0.22 -0.19 0.10 -0.40 -0.05 0.00 0.22 0.36 14 1 0.10 0.23 0.25 0.05 0.07 -0.17 -0.02 -0.02 0.24 15 1 0.10 0.23 -0.25 -0.05 -0.07 -0.17 -0.02 -0.02 -0.24 16 1 0.07 -0.22 0.19 -0.10 0.40 -0.05 0.00 0.22 -0.36 19 20 21 A" A' A" Frequencies -- 1162.6140 1188.1564 1198.0937 Red. masses -- 1.2212 1.2195 1.2365 Frc consts -- 0.9725 1.0143 1.0457 IR Inten -- 31.5459 0.0001 0.0001 Raman Activ -- 2.9697 5.4467 6.9595 Depolar (P) -- 0.7500 0.1507 0.7500 Depolar (U) -- 0.8571 0.2619 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.04 0.03 -0.02 0.00 0.01 -0.07 2 6 -0.03 0.02 -0.06 -0.05 0.02 -0.03 0.01 0.01 0.00 3 6 0.02 -0.03 0.03 0.00 -0.05 -0.02 0.00 0.01 0.07 4 6 -0.02 0.03 0.03 0.00 -0.05 0.02 0.00 -0.01 0.07 5 6 0.03 -0.02 -0.06 -0.05 0.02 0.03 -0.01 -0.01 0.00 6 6 -0.03 0.00 0.03 0.04 0.03 0.02 0.00 -0.01 -0.07 7 1 0.01 0.07 -0.35 0.04 0.04 -0.03 0.01 -0.06 0.33 8 1 0.05 -0.02 0.46 0.02 -0.01 0.44 0.01 0.01 0.00 9 1 -0.05 0.02 0.46 0.02 -0.01 -0.44 -0.01 -0.01 0.00 10 1 -0.04 -0.01 0.09 0.03 0.01 -0.38 0.01 0.02 0.36 11 1 -0.01 -0.07 -0.35 0.04 0.04 0.03 -0.01 0.06 0.33 12 1 0.04 0.01 0.09 0.03 0.01 0.38 -0.01 -0.02 0.36 13 1 -0.05 -0.06 -0.35 0.00 -0.06 -0.03 -0.06 -0.03 -0.33 14 1 0.02 -0.03 0.09 0.01 -0.03 0.38 -0.01 -0.02 -0.36 15 1 -0.02 0.03 0.09 0.01 -0.03 -0.38 0.01 0.02 -0.36 16 1 0.05 0.06 -0.35 0.00 -0.06 0.03 0.06 0.03 -0.33 22 23 24 A" A' A" Frequencies -- 1218.3635 1396.6209 1403.1142 Red. masses -- 1.2709 1.4492 2.0931 Frc consts -- 1.1115 1.6654 2.4279 IR Inten -- 20.2838 3.5568 2.1082 Raman Activ -- 3.2397 7.0401 2.6154 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 0.09 -0.02 -0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 0.04 3 6 0.01 0.03 0.07 0.03 -0.06 0.02 0.07 -0.06 -0.03 4 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 -0.07 0.06 -0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 0.04 6 6 0.02 0.03 0.07 -0.07 -0.02 0.02 -0.09 0.02 -0.03 7 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 -0.06 -0.05 0.15 8 1 -0.02 0.01 -0.15 0.22 0.45 0.00 -0.16 0.08 0.04 9 1 0.02 -0.01 -0.15 0.22 0.45 0.00 0.16 -0.08 0.04 10 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 -0.24 -0.34 -0.06 11 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 0.06 0.05 0.15 12 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 0.24 0.34 -0.06 13 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 0.08 0.15 14 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 -0.12 -0.40 -0.06 15 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 0.12 0.40 -0.06 16 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 -0.08 0.15 25 26 27 A' A" A' Frequencies -- 1417.6184 1423.7321 1583.0952 Red. masses -- 1.8763 1.3468 1.3350 Frc consts -- 2.2217 1.6084 1.9712 IR Inten -- 0.1070 0.0000 10.4178 Raman Activ -- 9.9397 8.8822 0.0173 Depolar (P) -- 0.0501 0.7500 0.7497 Depolar (U) -- 0.0954 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.01 -0.07 -0.01 0.02 0.02 -0.02 -0.02 2 6 -0.14 0.07 0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 0.07 -0.05 -0.01 0.03 -0.06 -0.02 -0.03 0.01 0.02 4 6 0.07 -0.05 0.01 -0.03 0.06 -0.02 -0.03 0.01 -0.02 5 6 -0.14 0.07 -0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 0.08 -0.03 0.01 0.07 0.01 0.02 0.02 -0.02 0.02 7 1 -0.09 -0.05 0.10 -0.08 -0.02 -0.01 -0.30 -0.06 0.08 8 1 -0.15 0.07 0.02 0.27 0.56 0.00 -0.21 -0.44 0.00 9 1 -0.15 0.07 -0.02 -0.27 -0.56 0.00 -0.21 -0.44 0.00 10 1 0.22 0.32 0.20 0.13 0.15 0.02 -0.04 -0.15 0.01 11 1 -0.09 -0.05 -0.10 0.08 0.02 -0.01 -0.30 -0.06 -0.08 12 1 0.22 0.32 -0.20 -0.13 -0.15 0.02 -0.04 -0.15 -0.01 13 1 -0.02 0.10 0.10 0.04 -0.07 0.01 0.13 -0.28 -0.08 14 1 -0.12 -0.38 -0.20 -0.04 -0.20 -0.02 -0.09 -0.12 0.01 15 1 -0.12 -0.38 0.20 0.04 0.20 -0.02 -0.09 -0.12 -0.01 16 1 -0.02 0.10 -0.10 -0.04 0.07 0.01 0.13 -0.28 0.08 28 29 30 A" A" A' Frequencies -- 1599.8365 1671.5021 1687.1346 Red. masses -- 1.1982 1.2690 1.4869 Frc consts -- 1.8069 2.0889 2.4937 IR Inten -- 0.0000 0.5769 0.5762 Raman Activ -- 9.3402 3.5419 22.6429 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.06 0.04 -0.01 -0.07 -0.06 -0.01 2 6 -0.04 -0.08 0.00 -0.02 0.01 0.02 0.05 0.08 0.00 3 6 0.02 -0.02 0.00 0.01 -0.07 -0.01 -0.01 -0.06 0.02 4 6 -0.02 0.02 0.00 -0.01 0.07 -0.01 -0.01 -0.06 -0.02 5 6 0.04 0.08 0.00 0.02 -0.01 0.02 0.05 0.08 0.00 6 6 0.03 0.00 0.00 -0.06 -0.04 -0.01 -0.07 -0.06 0.01 7 1 0.36 0.04 -0.03 -0.37 0.01 0.03 0.37 -0.05 0.06 8 1 0.13 0.26 0.00 -0.03 0.02 0.00 -0.09 -0.21 0.00 9 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 -0.09 -0.21 0.00 10 1 -0.08 -0.25 0.05 0.08 0.31 -0.04 0.12 0.40 -0.11 11 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 0.37 -0.05 -0.06 12 1 0.08 0.25 0.05 -0.08 -0.31 -0.04 0.12 0.40 0.11 13 1 -0.19 0.31 0.03 -0.23 0.29 0.03 -0.14 0.10 -0.06 14 1 0.15 0.22 -0.05 0.20 0.26 -0.04 0.13 0.20 -0.07 15 1 -0.15 -0.22 -0.05 -0.20 -0.26 -0.04 0.13 0.20 0.07 16 1 0.19 -0.31 0.03 0.23 -0.29 0.03 -0.14 0.10 0.06 31 32 33 A' A" A" Frequencies -- 1687.2020 1747.6445 3301.9369 Red. masses -- 1.2539 2.8548 1.0714 Frc consts -- 2.1030 5.1372 6.8824 IR Inten -- 7.9369 0.0000 0.5018 Raman Activ -- 11.3321 22.2372 20.7660 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.01 -0.09 -0.10 0.02 0.01 0.02 0.00 2 6 0.01 -0.03 -0.02 0.10 0.20 0.00 0.04 -0.02 -0.01 3 6 0.00 0.08 0.00 -0.02 -0.13 -0.02 0.00 -0.02 0.00 4 6 0.00 0.08 0.00 0.02 0.13 -0.02 0.00 0.02 0.00 5 6 0.01 -0.03 0.02 -0.10 -0.20 0.00 -0.04 0.02 -0.01 6 6 -0.05 -0.02 -0.01 0.09 0.10 0.02 -0.01 -0.02 0.00 7 1 0.29 0.01 -0.03 0.18 -0.09 0.01 0.02 -0.25 -0.05 8 1 0.06 0.03 0.00 -0.17 -0.34 0.00 -0.49 0.24 0.09 9 1 0.06 0.03 0.00 0.17 0.34 0.00 0.49 -0.24 0.09 10 1 0.06 0.23 -0.04 -0.06 -0.30 0.01 0.17 -0.07 0.00 11 1 0.29 0.01 0.03 -0.18 0.09 0.01 -0.02 0.25 -0.05 12 1 0.06 0.23 0.04 0.06 0.30 0.01 -0.17 0.07 0.00 13 1 0.27 -0.32 0.00 -0.18 0.09 -0.01 0.20 0.13 -0.04 14 1 -0.24 -0.32 0.08 0.20 0.24 -0.01 -0.15 0.09 0.00 15 1 -0.24 -0.32 -0.08 -0.20 -0.24 -0.01 0.15 -0.09 0.00 16 1 0.27 -0.32 0.00 0.18 -0.09 -0.01 -0.20 -0.13 -0.04 34 35 36 A" A' A" Frequencies -- 3302.9260 3307.1776 3308.9569 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8065 6.9704 6.9343 IR Inten -- 0.0011 27.4512 31.0171 Raman Activ -- 27.0362 77.9492 1.9722 Depolar (P) -- 0.7500 0.6984 0.7500 Depolar (U) -- 0.8571 0.8224 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.02 0.01 -0.03 0.02 0.01 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 4 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.00 0.00 0.00 -0.05 0.02 -0.01 0.03 -0.02 0.01 6 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 7 1 -0.03 0.30 0.05 -0.01 0.17 0.03 0.02 -0.20 -0.03 8 1 -0.01 0.00 0.00 0.58 -0.28 -0.11 0.36 -0.18 -0.07 9 1 0.01 0.00 0.00 0.58 -0.28 0.11 -0.36 0.18 -0.07 10 1 -0.36 0.15 0.00 0.06 -0.02 0.00 0.32 -0.13 0.00 11 1 0.03 -0.30 0.05 -0.01 0.17 -0.03 -0.02 0.20 -0.03 12 1 0.36 -0.15 0.00 0.06 -0.02 0.00 -0.32 0.13 0.00 13 1 0.26 0.17 -0.05 -0.15 -0.10 0.03 0.17 0.11 -0.03 14 1 -0.34 0.19 0.00 0.05 -0.03 0.00 -0.31 0.18 0.00 15 1 0.34 -0.19 0.00 0.05 -0.03 0.00 0.31 -0.18 0.00 16 1 -0.26 -0.17 -0.05 -0.15 -0.10 -0.03 -0.17 -0.11 -0.03 37 38 39 A' A' A" Frequencies -- 3317.5275 3324.6420 3379.7887 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8457 6.9312 7.5045 IR Inten -- 30.9643 1.1408 0.0001 Raman Activ -- 0.2853 361.6742 23.4955 Depolar (P) -- 0.7087 0.0784 0.7500 Depolar (U) -- 0.8295 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 -0.02 0.00 -0.03 0.04 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.05 0.01 -0.01 4 6 0.00 0.03 0.01 0.00 0.03 0.00 -0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 0.03 -0.04 0.01 7 1 0.03 -0.34 -0.06 -0.02 0.30 0.05 0.02 -0.39 -0.07 8 1 0.00 0.00 0.00 -0.20 0.10 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.20 0.10 -0.04 0.00 0.00 0.00 10 1 -0.34 0.14 0.00 0.33 -0.14 0.00 -0.29 0.11 0.00 11 1 0.03 -0.34 0.06 -0.02 0.30 -0.05 -0.02 0.39 -0.07 12 1 -0.34 0.14 0.00 0.33 -0.14 0.00 0.29 -0.11 0.00 13 1 -0.28 -0.18 0.06 -0.25 -0.17 0.06 -0.32 -0.22 0.07 14 1 0.32 -0.18 0.00 0.31 -0.18 0.00 -0.26 0.16 0.00 15 1 0.32 -0.18 0.00 0.31 -0.18 0.00 0.26 -0.16 0.00 16 1 -0.28 -0.18 -0.06 -0.25 -0.17 -0.06 0.32 0.22 0.07 40 41 42 A" A' A' Frequencies -- 3383.8849 3396.8161 3403.6388 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5730 7.6028 IR Inten -- 1.5691 12.5323 40.1451 Raman Activ -- 36.0745 92.1077 97.7374 Depolar (P) -- 0.7500 0.7500 0.6043 Depolar (U) -- 0.8571 0.8571 0.7533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 0.00 4 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 7 1 0.02 -0.37 -0.07 0.02 -0.36 -0.07 -0.02 0.34 0.06 8 1 0.13 -0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 0.02 9 1 -0.13 0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 -0.02 10 1 -0.28 0.11 0.00 0.32 -0.13 0.00 -0.32 0.12 0.00 11 1 -0.02 0.37 -0.07 0.02 -0.36 0.07 -0.02 0.34 -0.06 12 1 0.28 -0.11 0.00 0.32 -0.13 0.00 -0.32 0.12 0.00 13 1 0.31 0.22 -0.07 -0.29 -0.20 0.07 -0.28 -0.20 0.06 14 1 0.26 -0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 15 1 -0.26 0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 16 1 -0.31 -0.22 -0.07 -0.29 -0.20 -0.07 -0.28 -0.20 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.97611 480.23137 758.34627 X 0.00000 0.44063 0.89769 Y 0.00000 0.89769 -0.44063 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18036 0.11421 Rotational constants (GHZ): 4.53480 3.75807 2.37984 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.9 (Joules/Mol) 95.30017 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.47 549.21 568.55 635.59 660.53 (Kelvin) 661.45 710.84 1234.91 1244.91 1254.60 1274.58 1411.61 1561.36 1591.05 1610.26 1627.43 1669.94 1672.74 1709.49 1723.79 1752.95 2009.42 2018.77 2039.63 2048.43 2277.72 2301.81 2404.92 2427.41 2427.50 2514.47 4750.74 4752.17 4758.28 4760.85 4773.18 4783.41 4862.76 4868.65 4887.25 4897.07 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123025 Sum of electronic and zero-point Energies= -231.450932 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.563 74.548 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.055 15.602 8.944 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258681D-56 -56.587235 -130.296924 Total V=0 0.185435D+14 13.268192 30.551141 Vib (Bot) 0.649432D-69 -69.187466 -159.310028 Vib (Bot) 1 0.130344D+01 0.115090 0.265005 Vib (Bot) 2 0.473090D+00 -0.325056 -0.748470 Vib (Bot) 3 0.452641D+00 -0.344246 -0.792657 Vib (Bot) 4 0.390777D+00 -0.408071 -0.939617 Vib (Bot) 5 0.370767D+00 -0.430899 -0.992182 Vib (Bot) 6 0.370054D+00 -0.431735 -0.994106 Vib (Bot) 7 0.334408D+00 -0.475724 -1.095394 Vib (V=0) 0.465544D+01 0.667961 1.538036 Vib (V=0) 1 0.189605D+01 0.277849 0.639772 Vib (V=0) 2 0.118834D+01 0.074941 0.172559 Vib (V=0) 3 0.117445D+01 0.069835 0.160800 Vib (V=0) 4 0.113459D+01 0.054840 0.126273 Vib (V=0) 5 0.112247D+01 0.050174 0.115531 Vib (V=0) 6 0.112205D+01 0.050010 0.115153 Vib (V=0) 7 0.110152D+01 0.041993 0.096693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136281D+06 5.134434 11.822471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037969 0.000029875 -0.000004155 2 6 -0.000016372 -0.000033452 0.000133097 3 6 0.000006607 -0.000002571 -0.000040881 4 6 -0.000038599 -0.000003529 0.000014803 5 6 0.000127430 -0.000030405 -0.000044034 6 6 -0.000012376 0.000030417 -0.000035680 7 1 -0.000006824 0.000002364 0.000022292 8 1 0.000021056 -0.000002218 -0.000044140 9 1 -0.000038823 -0.000003487 0.000029618 10 1 0.000009675 -0.000004606 -0.000035277 11 1 0.000020369 0.000002941 -0.000011204 12 1 -0.000032452 -0.000005498 0.000016612 13 1 0.000000905 0.000003800 0.000020394 14 1 -0.000013435 0.000006037 -0.000006545 15 1 -0.000009269 0.000006126 -0.000011677 16 1 0.000020077 0.000004207 -0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133097 RMS 0.000034261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101101 RMS 0.000016524 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07800 0.00294 0.00917 0.01564 0.01653 Eigenvalues --- 0.01702 0.03079 0.03116 0.03760 0.03992 Eigenvalues --- 0.04921 0.04996 0.05483 0.05884 0.06445 Eigenvalues --- 0.06456 0.06622 0.06646 0.06908 0.07534 Eigenvalues --- 0.08516 0.08738 0.10145 0.13074 0.13193 Eigenvalues --- 0.14244 0.16302 0.22098 0.38566 0.38608 Eigenvalues --- 0.38960 0.39090 0.39276 0.39610 0.39768 Eigenvalues --- 0.39803 0.39882 0.40185 0.40266 0.48023 Eigenvalues --- 0.48508 0.57779 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.55543 -0.55519 -0.14996 -0.14996 0.14990 R10 D6 D41 D34 D21 1 0.14990 0.11739 -0.11739 -0.11736 0.11736 Angle between quadratic step and forces= 52.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028461 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.83D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 0.00004 0.00000 -0.00003 -0.00003 2.61055 R2 4.04440 -0.00010 0.00000 -0.00042 -0.00042 4.04398 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00001 0.00000 0.00001 0.00001 2.03003 R5 2.61049 -0.00001 0.00000 0.00006 0.00006 2.61055 R6 2.03407 0.00000 0.00000 -0.00003 -0.00003 2.03404 R7 4.04460 -0.00002 0.00000 -0.00062 -0.00062 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03001 0.00001 0.00000 0.00003 0.00003 2.03003 R10 2.61049 -0.00001 0.00000 0.00006 0.00006 2.61055 R11 2.03001 0.00001 0.00000 0.00003 0.00003 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61059 0.00004 0.00000 -0.00003 -0.00003 2.61055 R14 2.03407 0.00000 0.00000 -0.00003 -0.00003 2.03404 R15 2.03003 0.00001 0.00000 0.00001 0.00001 2.03003 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A2 2.08799 0.00000 0.00000 0.00011 0.00011 2.08810 A3 2.07434 0.00001 0.00000 0.00004 0.00004 2.07439 A4 1.76420 -0.00002 0.00000 -0.00014 -0.00014 1.76406 A5 1.59557 -0.00002 0.00000 -0.00045 -0.00045 1.59512 A6 2.00150 0.00001 0.00000 0.00016 0.00016 2.00165 A7 2.12389 -0.00001 0.00000 -0.00010 -0.00010 2.12379 A8 2.04969 0.00001 0.00000 0.00020 0.00020 2.04989 A9 2.04972 0.00001 0.00000 0.00018 0.00018 2.04989 A10 1.80441 -0.00001 0.00000 0.00001 0.00001 1.80442 A11 2.08816 0.00000 0.00000 -0.00006 -0.00006 2.08810 A12 2.07444 0.00000 0.00000 -0.00005 -0.00005 2.07439 A13 1.76409 0.00000 0.00000 -0.00003 -0.00003 1.76406 A14 1.59505 0.00000 0.00000 0.00007 0.00007 1.59512 A15 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 A16 1.80441 -0.00001 0.00000 0.00001 0.00001 1.80442 A17 1.59505 0.00000 0.00000 0.00007 0.00007 1.59512 A18 1.76409 0.00000 0.00000 -0.00003 -0.00003 1.76406 A19 2.07444 0.00000 0.00000 -0.00005 -0.00005 2.07439 A20 2.08816 0.00000 0.00000 -0.00006 -0.00006 2.08810 A21 2.00155 0.00001 0.00000 0.00010 0.00010 2.00165 A22 2.12389 -0.00001 0.00000 -0.00010 -0.00010 2.12379 A23 2.04972 0.00001 0.00000 0.00018 0.00018 2.04989 A24 2.04969 0.00001 0.00000 0.00020 0.00020 2.04989 A25 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A26 1.59557 -0.00002 0.00000 -0.00045 -0.00045 1.59512 A27 1.76420 -0.00002 0.00000 -0.00014 -0.00014 1.76406 A28 2.07434 0.00001 0.00000 0.00004 0.00004 2.07439 A29 2.08799 0.00000 0.00000 0.00011 0.00011 2.08810 A30 2.00150 0.00001 0.00000 0.00016 0.00016 2.00165 D1 1.13008 0.00001 0.00000 0.00007 0.00007 1.13015 D2 -1.63719 -0.00001 0.00000 -0.00081 -0.00081 -1.63801 D3 3.07202 0.00000 0.00000 -0.00008 -0.00008 3.07194 D4 0.30474 -0.00003 0.00000 -0.00096 -0.00096 0.30379 D5 -0.60160 0.00003 0.00000 0.00060 0.00060 -0.60100 D6 2.91432 0.00001 0.00000 -0.00028 -0.00028 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09678 0.00000 0.00000 0.00009 0.00009 -2.09669 D9 2.17065 0.00000 0.00000 0.00005 0.00005 2.17070 D10 -2.17065 0.00000 0.00000 -0.00005 -0.00005 -2.17070 D11 2.01576 0.00000 0.00000 0.00004 0.00004 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09678 0.00000 0.00000 -0.00009 -0.00009 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01576 0.00000 0.00000 -0.00004 -0.00004 -2.01580 D16 -1.13007 -0.00001 0.00000 -0.00008 -0.00008 -1.13015 D17 -3.07193 0.00000 0.00000 -0.00002 -0.00002 -3.07194 D18 0.60101 -0.00001 0.00000 -0.00001 -0.00001 0.60100 D19 1.63720 0.00002 0.00000 0.00080 0.00080 1.63801 D20 -0.30466 0.00003 0.00000 0.00087 0.00087 -0.30379 D21 -2.91491 0.00001 0.00000 0.00087 0.00087 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09669 D24 -2.17078 0.00000 0.00000 0.00008 0.00008 -2.17070 D25 2.17078 0.00000 0.00000 -0.00008 -0.00008 2.17070 D26 -2.01569 -0.00001 0.00000 -0.00011 -0.00011 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09672 0.00000 0.00000 0.00003 0.00003 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01569 0.00001 0.00000 0.00011 0.00011 2.01580 D31 1.13007 0.00001 0.00000 0.00008 0.00008 1.13015 D32 -1.63720 -0.00002 0.00000 -0.00080 -0.00080 -1.63801 D33 -0.60101 0.00001 0.00000 0.00001 0.00001 -0.60100 D34 2.91491 -0.00001 0.00000 -0.00087 -0.00087 2.91404 D35 3.07193 0.00000 0.00000 0.00002 0.00002 3.07194 D36 0.30466 -0.00003 0.00000 -0.00087 -0.00087 0.30379 D37 -1.13008 -0.00001 0.00000 -0.00007 -0.00007 -1.13015 D38 0.60160 -0.00003 0.00000 -0.00060 -0.00060 0.60100 D39 -3.07202 0.00000 0.00000 0.00008 0.00008 -3.07194 D40 1.63719 0.00001 0.00000 0.00081 0.00081 1.63801 D41 -2.91432 -0.00001 0.00000 0.00028 0.00028 -2.91404 D42 -0.30474 0.00003 0.00000 0.00096 0.00096 -0.30379 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000989 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-1.486694D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1402 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1403 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3868 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6331 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8511 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0814 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4195 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6772 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6902 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4385 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.44 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3851 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6429 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8564 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.075 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3899 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6806 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3851 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3899 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.075 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8564 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6429 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6806 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6902 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.44 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4385 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3868 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4195 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0814 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8511 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6331 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6772 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7488 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8043 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0137 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4606 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4689 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.978 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1365 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3691 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3691 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4944 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1365 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4944 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.748 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0083 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4353 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8048 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4555 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.0119 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1332 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3765 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3765 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4903 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1332 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4903 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.748 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8048 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4353 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.0119 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0083 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4555 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7488 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4689 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0137 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8043 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.978 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP66|Freq|RHF|3-21G|C6H10|LL4310|27-Nov-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,0.6319712726,2.3879822621,-0.8383367973|C,1.3342318163,1 .2063367231,-0.7005533907|C,0.7147678836,-0.0232945144,-0.812667922|C, -0.6341119852,-0.0518785724,0.8488452806|C,-0.4177293082,1.1692109867, 1.4574642403|C,-0.7168441508,2.3593995698,0.8230970232|H,1.1329833977, 3.3248339527,-0.6813757558|H,2.2690650395,1.244105687,-0.1683254589|H, 0.2946402273,1.2022657317,2.2637168372|H,-1.5671438208,2.3980664365,0. 167737925|H,-0.4760083434,3.2907378746,1.3005361125|H,-0.1847845135,2. 4273599559,-1.5350143312|H,1.2785489966,-0.9201350987,-0.6361415402|H, -0.0972170006,-0.1333329015,-1.5073265183|H,-1.4789399267,-0.162612935 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:44:48 2012.