Entering Link 1 = C:\G09W\l1.exe PID= 4016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\TS\chair redo 3\chair_ts_guess2.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-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 1.54409 -3.6531 1.08734 C 1.27217 -2.29242 1.03822 H 0.28296 -1.98814 0.74508 C 2.19296 -1.29896 1.34254 H 1.93239 -0.26022 1.28894 H 3.19532 -1.54293 1.64116 C 2.56136 -1.41124 -1.16996 H 3.30027 -0.68839 -0.88501 H 1.62511 -1.04061 -1.54363 C 2.80261 -2.77425 -1.06125 H 3.75891 -3.08627 -0.68023 C 1.89082 -3.7607 -1.41195 H 0.92929 -3.48884 -1.79465 H 2.14962 -4.79283 -1.29955 H 2.51673 -3.99428 1.37454 H 0.78101 -4.36052 0.83801 The following ModRedundant input section has been read: B 1 12 F B 4 7 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 estimate D2E/DX2 ! ! R2 R(1,10) 2.6406 estimate D2E/DX2 ! ! R3 R(1,11) 2.8898 estimate D2E/DX2 ! ! R4 R(1,12) 2.5255 Frozen ! ! R5 R(1,13) 2.9514 estimate D2E/DX2 ! ! R6 R(1,14) 2.7135 estimate D2E/DX2 ! ! R7 R(1,15) 1.07 estimate D2E/DX2 ! ! R8 R(1,16) 1.07 estimate D2E/DX2 ! ! R9 R(2,3) 1.0757 estimate D2E/DX2 ! ! R10 R(2,4) 1.3883 estimate D2E/DX2 ! ! R11 R(2,7) 2.7045 estimate D2E/DX2 ! ! R12 R(2,8) 3.2226 estimate D2E/DX2 ! ! R13 R(2,9) 2.8909 estimate D2E/DX2 ! ! R14 R(2,10) 2.6424 estimate D2E/DX2 ! ! R15 R(2,11) 3.1252 estimate D2E/DX2 ! ! R16 R(2,12) 2.9227 estimate D2E/DX2 ! ! R17 R(2,13) 3.0942 estimate D2E/DX2 ! ! R18 R(3,7) 3.0317 estimate D2E/DX2 ! ! R19 R(3,10) 3.1984 estimate D2E/DX2 ! ! R20 R(3,12) 3.2218 estimate D2E/DX2 ! ! R21 R(4,5) 1.0723 estimate D2E/DX2 ! ! R22 R(4,6) 1.074 estimate D2E/DX2 ! ! R23 R(4,7) 2.5418 Frozen ! ! R24 R(4,8) 2.5614 estimate D2E/DX2 ! ! R25 R(4,9) 2.9528 estimate D2E/DX2 ! ! R26 R(4,10) 2.8855 estimate D2E/DX2 ! ! R27 R(4,11) 3.1206 estimate D2E/DX2 ! ! R28 R(5,7) 2.7869 estimate D2E/DX2 ! ! R29 R(6,7) 2.8847 estimate D2E/DX2 ! ! R30 R(6,10) 2.9956 estimate D2E/DX2 ! ! R31 R(7,8) 1.0722 estimate D2E/DX2 ! ! R32 R(7,9) 1.074 estimate D2E/DX2 ! ! R33 R(7,10) 1.3885 estimate D2E/DX2 ! ! R34 R(10,11) 1.0757 estimate D2E/DX2 ! ! R35 R(10,12) 1.3883 estimate D2E/DX2 ! ! R36 R(10,15) 2.7392 estimate D2E/DX2 ! ! R37 R(10,16) 3.1954 estimate D2E/DX2 ! ! R38 R(12,13) 1.07 estimate D2E/DX2 ! ! R39 R(12,14) 1.07 estimate D2E/DX2 ! ! R40 R(12,15) 2.8655 estimate D2E/DX2 ! ! R41 R(12,16) 2.5795 estimate D2E/DX2 ! ! A1 A(2,1,14) 115.1005 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,16) 120.0 estimate D2E/DX2 ! ! A4 A(10,1,13) 44.4563 estimate D2E/DX2 ! ! A5 A(10,1,14) 46.9752 estimate D2E/DX2 ! ! A6 A(11,1,12) 45.3988 estimate D2E/DX2 ! ! A7 A(11,1,13) 63.3504 estimate D2E/DX2 ! ! A8 A(11,1,14) 51.1939 estimate D2E/DX2 ! ! A9 A(11,1,15) 61.9678 estimate D2E/DX2 ! ! A10 A(11,1,16) 122.2578 estimate D2E/DX2 ! ! A11 A(13,1,14) 37.8989 estimate D2E/DX2 ! ! A12 A(13,1,15) 117.9817 estimate D2E/DX2 ! ! A13 A(13,1,16) 70.1654 estimate D2E/DX2 ! ! A14 A(14,1,15) 84.2218 estimate D2E/DX2 ! ! A15 A(14,1,16) 71.1235 estimate D2E/DX2 ! ! A16 A(15,1,16) 120.0 estimate D2E/DX2 ! ! A17 A(1,2,3) 117.8374 estimate D2E/DX2 ! ! A18 A(1,2,4) 124.3066 estimate D2E/DX2 ! ! A19 A(1,2,7) 104.7633 estimate D2E/DX2 ! ! A20 A(1,2,8) 112.6843 estimate D2E/DX2 ! ! A21 A(1,2,9) 115.5968 estimate D2E/DX2 ! ! A22 A(3,2,4) 117.8561 estimate D2E/DX2 ! ! A23 A(3,2,8) 105.9812 estimate D2E/DX2 ! ! A24 A(3,2,9) 75.3096 estimate D2E/DX2 ! ! A25 A(3,2,11) 130.8249 estimate D2E/DX2 ! ! A26 A(3,2,13) 75.9935 estimate D2E/DX2 ! ! A27 A(4,2,12) 113.7573 estimate D2E/DX2 ! ! A28 A(4,2,13) 123.4267 estimate D2E/DX2 ! ! A29 A(7,2,11) 41.8002 estimate D2E/DX2 ! ! A30 A(7,2,12) 51.5598 estimate D2E/DX2 ! ! A31 A(7,2,13) 55.3398 estimate D2E/DX2 ! ! A32 A(8,2,9) 34.3752 estimate D2E/DX2 ! ! A33 A(8,2,10) 41.5888 estimate D2E/DX2 ! ! A34 A(8,2,11) 45.373 estimate D2E/DX2 ! ! A35 A(8,2,12) 67.4506 estimate D2E/DX2 ! ! A36 A(8,2,13) 73.4894 estimate D2E/DX2 ! ! A37 A(9,2,10) 45.4653 estimate D2E/DX2 ! ! A38 A(9,2,11) 61.4305 estimate D2E/DX2 ! ! A39 A(9,2,12) 56.1505 estimate D2E/DX2 ! ! A40 A(9,2,13) 50.4543 estimate D2E/DX2 ! ! A41 A(10,2,13) 42.7979 estimate D2E/DX2 ! ! A42 A(11,2,12) 40.7989 estimate D2E/DX2 ! ! A43 A(11,2,13) 59.1052 estimate D2E/DX2 ! ! A44 A(7,3,12) 46.1104 estimate D2E/DX2 ! ! A45 A(2,4,5) 121.4048 estimate D2E/DX2 ! ! A46 A(2,4,6) 121.1588 estimate D2E/DX2 ! ! A47 A(5,4,6) 117.4365 estimate D2E/DX2 ! ! A48 A(5,4,8) 80.2506 estimate D2E/DX2 ! ! A49 A(5,4,9) 79.6098 estimate D2E/DX2 ! ! A50 A(5,4,10) 120.3302 estimate D2E/DX2 ! ! A51 A(5,4,11) 130.1189 estimate D2E/DX2 ! ! A52 A(6,4,8) 83.8278 estimate D2E/DX2 ! ! A53 A(6,4,9) 118.108 estimate D2E/DX2 ! ! A54 A(6,4,11) 65.2777 estimate D2E/DX2 ! ! A55 A(7,4,11) 42.3759 estimate D2E/DX2 ! ! A56 A(8,4,9) 38.025 estimate D2E/DX2 ! ! A57 A(8,4,10) 46.0585 estimate D2E/DX2 ! ! A58 A(8,4,11) 49.901 estimate D2E/DX2 ! ! A59 A(9,4,10) 43.2074 estimate D2E/DX2 ! ! A60 A(9,4,11) 60.8597 estimate D2E/DX2 ! ! A61 A(2,7,5) 46.1002 estimate D2E/DX2 ! ! A62 A(2,7,6) 45.1094 estimate D2E/DX2 ! ! A63 A(3,7,4) 43.5402 estimate D2E/DX2 ! ! A64 A(3,7,5) 49.5827 estimate D2E/DX2 ! ! A65 A(3,7,6) 62.6722 estimate D2E/DX2 ! ! A66 A(3,7,8) 118.5747 estimate D2E/DX2 ! ! A67 A(3,7,9) 68.3042 estimate D2E/DX2 ! ! A68 A(5,7,6) 37.6882 estimate D2E/DX2 ! ! A69 A(5,7,8) 69.06 estimate D2E/DX2 ! ! A70 A(5,7,9) 88.1494 estimate D2E/DX2 ! ! A71 A(5,7,10) 112.0602 estimate D2E/DX2 ! ! A72 A(6,7,8) 67.6882 estimate D2E/DX2 ! ! A73 A(6,7,9) 123.1174 estimate D2E/DX2 ! ! A74 A(8,7,9) 117.4218 estimate D2E/DX2 ! ! A75 A(8,7,10) 121.4162 estimate D2E/DX2 ! ! A76 A(9,7,10) 121.1619 estimate D2E/DX2 ! ! A77 A(1,10,3) 41.131 estimate D2E/DX2 ! ! A78 A(1,10,4) 52.5285 estimate D2E/DX2 ! ! A79 A(1,10,6) 57.6721 estimate D2E/DX2 ! ! A80 A(1,10,7) 107.9159 estimate D2E/DX2 ! ! A81 A(2,10,6) 44.2908 estimate D2E/DX2 ! ! A82 A(2,10,15) 46.7046 estimate D2E/DX2 ! ! A83 A(2,10,16) 41.5679 estimate D2E/DX2 ! ! A84 A(3,10,4) 40.3074 estimate D2E/DX2 ! ! A85 A(3,10,6) 59.519 estimate D2E/DX2 ! ! A86 A(3,10,11) 124.8634 estimate D2E/DX2 ! ! A87 A(3,10,15) 61.6433 estimate D2E/DX2 ! ! A88 A(3,10,16) 44.595 estimate D2E/DX2 ! ! A89 A(4,10,12) 115.7822 estimate D2E/DX2 ! ! A90 A(4,10,15) 57.649 estimate D2E/DX2 ! ! A91 A(4,10,16) 67.9753 estimate D2E/DX2 ! ! A92 A(6,10,11) 71.5261 estimate D2E/DX2 ! ! A93 A(6,10,12) 127.3045 estimate D2E/DX2 ! ! A94 A(6,10,15) 52.7389 estimate D2E/DX2 ! ! A95 A(6,10,16) 75.5689 estimate D2E/DX2 ! ! A96 A(7,10,11) 117.8374 estimate D2E/DX2 ! ! A97 A(7,10,12) 124.3066 estimate D2E/DX2 ! ! A98 A(7,10,15) 119.2565 estimate D2E/DX2 ! ! A99 A(7,10,16) 115.0837 estimate D2E/DX2 ! ! A100 A(11,10,12) 117.8561 estimate D2E/DX2 ! ! A101 A(11,10,15) 69.4273 estimate D2E/DX2 ! ! A102 A(11,10,16) 102.0005 estimate D2E/DX2 ! ! A103 A(15,10,16) 35.3455 estimate D2E/DX2 ! ! A104 A(1,11,4) 48.0311 estimate D2E/DX2 ! ! A105 A(1,12,3) 41.017 estimate D2E/DX2 ! ! A106 A(2,12,14) 116.5979 estimate D2E/DX2 ! ! A107 A(2,12,15) 43.2771 estimate D2E/DX2 ! ! A108 A(2,12,16) 45.1308 estimate D2E/DX2 ! ! A109 A(3,12,13) 69.5865 estimate D2E/DX2 ! ! A110 A(3,12,14) 125.5263 estimate D2E/DX2 ! ! A111 A(3,12,15) 60.1848 estimate D2E/DX2 ! ! A112 A(3,12,16) 47.874 estimate D2E/DX2 ! ! A113 A(10,12,13) 120.0 estimate D2E/DX2 ! ! A114 A(10,12,14) 120.0 estimate D2E/DX2 ! ! A115 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A116 A(13,12,15) 124.3885 estimate D2E/DX2 ! ! A117 A(13,12,16) 89.1073 estimate D2E/DX2 ! ! A118 A(14,12,15) 76.4899 estimate D2E/DX2 ! ! A119 A(14,12,16) 77.7679 estimate D2E/DX2 ! ! A120 A(15,12,16) 39.3589 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 81.8317 estimate D2E/DX2 ! ! D2 D(14,1,2,4) -98.1683 estimate D2E/DX2 ! ! D3 D(14,1,2,7) -24.6567 estimate D2E/DX2 ! ! D4 D(14,1,2,8) -42.0986 estimate D2E/DX2 ! ! D5 D(14,1,2,9) -4.4404 estimate D2E/DX2 ! ! D6 D(15,1,2,3) -180.0 estimate D2E/DX2 ! ! D7 D(15,1,2,4) 0.0 estimate D2E/DX2 ! ! D8 D(15,1,2,7) 73.5116 estimate D2E/DX2 ! ! D9 D(15,1,2,8) 56.0697 estimate D2E/DX2 ! ! D10 D(15,1,2,9) 93.7279 estimate D2E/DX2 ! ! D11 D(16,1,2,3) 0.0 estimate D2E/DX2 ! ! D12 D(16,1,2,4) 180.0 estimate D2E/DX2 ! ! D13 D(16,1,2,7) -106.4884 estimate D2E/DX2 ! ! D14 D(16,1,2,8) -123.9303 estimate D2E/DX2 ! ! D15 D(16,1,2,9) -86.2721 estimate D2E/DX2 ! ! D16 D(13,1,10,3) 69.156 estimate D2E/DX2 ! ! D17 D(13,1,10,4) 123.4939 estimate D2E/DX2 ! ! D18 D(13,1,10,6) 148.3232 estimate D2E/DX2 ! ! D19 D(13,1,10,7) 94.5007 estimate D2E/DX2 ! ! D20 D(14,1,10,3) 123.001 estimate D2E/DX2 ! ! D21 D(14,1,10,4) 177.339 estimate D2E/DX2 ! ! D22 D(14,1,10,6) -157.8317 estimate D2E/DX2 ! ! D23 D(14,1,10,7) 148.3457 estimate D2E/DX2 ! ! D24 D(12,1,11,4) 120.063 estimate D2E/DX2 ! ! D25 D(13,1,11,4) 107.2082 estimate D2E/DX2 ! ! D26 D(14,1,11,4) 150.3734 estimate D2E/DX2 ! ! D27 D(15,1,11,4) -103.2581 estimate D2E/DX2 ! ! D28 D(16,1,11,4) 147.2423 estimate D2E/DX2 ! ! D29 D(11,1,12,3) -109.28 estimate D2E/DX2 ! ! D30 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D31 D(1,2,4,6) 0.0 estimate D2E/DX2 ! ! D32 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D33 D(3,2,4,6) 180.0 estimate D2E/DX2 ! ! D34 D(12,2,4,5) 111.4979 estimate D2E/DX2 ! ! D35 D(12,2,4,6) -68.5021 estimate D2E/DX2 ! ! D36 D(13,2,4,5) 91.1931 estimate D2E/DX2 ! ! D37 D(13,2,4,6) -88.8069 estimate D2E/DX2 ! ! D38 D(1,2,7,5) -148.5547 estimate D2E/DX2 ! ! D39 D(1,2,7,6) -94.8225 estimate D2E/DX2 ! ! D40 D(11,2,7,5) -121.7507 estimate D2E/DX2 ! ! D41 D(11,2,7,6) -68.0185 estimate D2E/DX2 ! ! D42 D(12,2,7,5) -177.5371 estimate D2E/DX2 ! ! D43 D(12,2,7,6) -123.8049 estimate D2E/DX2 ! ! D44 D(13,2,7,5) 157.6453 estimate D2E/DX2 ! ! D45 D(13,2,7,6) -148.6225 estimate D2E/DX2 ! ! D46 D(8,2,10,6) 52.2024 estimate D2E/DX2 ! ! D47 D(8,2,10,15) 129.1737 estimate D2E/DX2 ! ! D48 D(8,2,10,16) -179.6286 estimate D2E/DX2 ! ! D49 D(9,2,10,6) 102.7277 estimate D2E/DX2 ! ! D50 D(9,2,10,15) 179.699 estimate D2E/DX2 ! ! D51 D(9,2,10,16) -129.1033 estimate D2E/DX2 ! ! D52 D(13,2,10,6) 178.1274 estimate D2E/DX2 ! ! D53 D(13,2,10,15) -104.9013 estimate D2E/DX2 ! ! D54 D(13,2,10,16) -53.7036 estimate D2E/DX2 ! ! D55 D(4,2,12,14) 113.5079 estimate D2E/DX2 ! ! D56 D(4,2,12,15) 89.416 estimate D2E/DX2 ! ! D57 D(4,2,12,16) 147.1237 estimate D2E/DX2 ! ! D58 D(7,2,12,14) 143.5158 estimate D2E/DX2 ! ! D59 D(7,2,12,15) 119.4239 estimate D2E/DX2 ! ! D60 D(7,2,12,16) 177.1316 estimate D2E/DX2 ! ! D61 D(8,2,12,14) 132.9146 estimate D2E/DX2 ! ! D62 D(8,2,12,15) 108.8227 estimate D2E/DX2 ! ! D63 D(8,2,12,16) 166.5304 estimate D2E/DX2 ! ! D64 D(9,2,12,14) 170.0147 estimate D2E/DX2 ! ! D65 D(9,2,12,15) 145.9227 estimate D2E/DX2 ! ! D66 D(9,2,12,16) -156.3695 estimate D2E/DX2 ! ! D67 D(11,2,12,14) 85.9976 estimate D2E/DX2 ! ! D68 D(11,2,12,15) 61.9056 estimate D2E/DX2 ! ! D69 D(11,2,12,16) 119.6134 estimate D2E/DX2 ! ! D70 D(12,2,13,1) 52.4435 estimate D2E/DX2 ! ! D71 D(12,3,7,4) -121.0244 estimate D2E/DX2 ! ! D72 D(12,3,7,5) -151.2631 estimate D2E/DX2 ! ! D73 D(12,3,7,6) -108.1437 estimate D2E/DX2 ! ! D74 D(12,3,7,8) -147.9637 estimate D2E/DX2 ! ! D75 D(12,3,7,9) 101.6894 estimate D2E/DX2 ! ! D76 D(7,3,12,1) 114.6275 estimate D2E/DX2 ! ! D77 D(7,3,12,13) -103.6385 estimate D2E/DX2 ! ! D78 D(7,3,12,14) 143.4187 estimate D2E/DX2 ! ! D79 D(7,3,12,15) 101.1502 estimate D2E/DX2 ! ! D80 D(7,3,12,16) 148.0508 estimate D2E/DX2 ! ! D81 D(11,4,7,3) 107.8183 estimate D2E/DX2 ! ! D82 D(7,4,8,2) -3.196 estimate D2E/DX2 ! ! D83 D(7,4,9,2) 108.5338 estimate D2E/DX2 ! ! D84 D(5,4,10,1) -144.0413 estimate D2E/DX2 ! ! D85 D(5,4,10,3) -88.3357 estimate D2E/DX2 ! ! D86 D(5,4,10,12) -112.4224 estimate D2E/DX2 ! ! D87 D(5,4,10,15) -171.3042 estimate D2E/DX2 ! ! D88 D(5,4,10,16) -133.0544 estimate D2E/DX2 ! ! D89 D(8,4,10,1) -177.2895 estimate D2E/DX2 ! ! D90 D(8,4,10,3) -121.5838 estimate D2E/DX2 ! ! D91 D(8,4,10,12) -145.6705 estimate D2E/DX2 ! ! D92 D(8,4,10,15) 155.4476 estimate D2E/DX2 ! ! D93 D(8,4,10,16) -166.3026 estimate D2E/DX2 ! ! D94 D(9,4,10,1) -122.1755 estimate D2E/DX2 ! ! D95 D(9,4,10,3) -66.4699 estimate D2E/DX2 ! ! D96 D(9,4,10,12) -90.5566 estimate D2E/DX2 ! ! D97 D(9,4,10,15) -149.4384 estimate D2E/DX2 ! ! D98 D(9,4,10,16) -111.1887 estimate D2E/DX2 ! ! D99 D(5,4,11,1) -144.9144 estimate D2E/DX2 ! ! D100 D(6,4,11,1) 109.1019 estimate D2E/DX2 ! ! D101 D(7,4,11,1) -115.1532 estimate D2E/DX2 ! ! D102 D(8,4,11,1) -147.427 estimate D2E/DX2 ! ! D103 D(9,4,11,1) -102.6292 estimate D2E/DX2 ! ! D104 D(4,6,7,10) -112.4541 estimate D2E/DX2 ! ! D105 D(5,7,10,1) 24.3249 estimate D2E/DX2 ! ! D106 D(5,7,10,11) -78.2092 estimate D2E/DX2 ! ! D107 D(5,7,10,12) 101.7908 estimate D2E/DX2 ! ! D108 D(5,7,10,15) 2.6031 estimate D2E/DX2 ! ! D109 D(5,7,10,16) 42.2417 estimate D2E/DX2 ! ! D110 D(8,7,10,1) 102.534 estimate D2E/DX2 ! ! D111 D(8,7,10,11) 0.0 estimate D2E/DX2 ! ! D112 D(8,7,10,12) 180.0 estimate D2E/DX2 ! ! D113 D(8,7,10,15) 80.8123 estimate D2E/DX2 ! ! D114 D(8,7,10,16) 120.4508 estimate D2E/DX2 ! ! D115 D(9,7,10,1) -77.466 estimate D2E/DX2 ! ! D116 D(9,7,10,11) 180.0 estimate D2E/DX2 ! ! D117 D(9,7,10,12) 0.0 estimate D2E/DX2 ! ! D118 D(9,7,10,15) -99.1877 estimate D2E/DX2 ! ! D119 D(9,7,10,16) -59.5492 estimate D2E/DX2 ! ! D120 D(4,10,12,13) 72.1305 estimate D2E/DX2 ! ! D121 D(4,10,12,14) -107.8695 estimate D2E/DX2 ! ! D122 D(6,10,12,13) 92.7462 estimate D2E/DX2 ! ! D123 D(6,10,12,14) -87.2538 estimate D2E/DX2 ! ! D124 D(7,10,12,13) 0.0 estimate D2E/DX2 ! ! D125 D(7,10,12,14) 180.0 estimate D2E/DX2 ! ! D126 D(11,10,12,13) 180.0 estimate D2E/DX2 ! ! D127 D(11,10,12,14) 0.0 estimate D2E/DX2 ! ! D128 D(12,10,15,1) -59.2177 estimate D2E/DX2 ! ! D129 D(12,10,16,1) 174.7085 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544093 -3.653102 1.087343 2 6 0 1.272170 -2.292423 1.038222 3 1 0 0.282959 -1.988144 0.745083 4 6 0 2.192964 -1.298965 1.342537 5 1 0 1.932394 -0.260219 1.288936 6 1 0 3.195321 -1.542932 1.641157 7 6 0 2.561362 -1.411244 -1.169961 8 1 0 3.300267 -0.688394 -0.885006 9 1 0 1.625114 -1.040612 -1.543631 10 6 0 2.802608 -2.774250 -1.061253 11 1 0 3.758913 -3.086273 -0.680231 12 6 0 1.890819 -3.760697 -1.411954 13 1 0 0.929289 -3.488841 -1.794647 14 1 0 2.149618 -4.792826 -1.299551 15 1 0 2.516728 -3.994280 1.374535 16 1 0 0.781013 -4.360520 0.838006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388453 0.000000 3 H 2.116527 1.075665 0.000000 4 C 2.455223 1.388319 2.116611 0.000000 5 H 3.420975 2.151420 2.449926 1.072270 0.000000 6 H 2.736070 2.150297 3.079451 1.073971 1.834229 7 C 3.340088 2.704546 3.031721 2.541844 2.786868 8 H 3.970366 3.222561 3.667519 2.561419 2.603927 9 H 3.708597 2.890945 2.817341 2.952823 2.954127 10 C 2.640589 2.642384 3.198350 2.885540 3.549790 11 H 2.889817 3.125247 3.914034 3.120618 3.898765 12 C 2.525526 2.922656 3.221796 3.706567 4.421525 13 H 2.951413 3.094209 3.019945 4.029188 4.575883 14 H 2.713466 3.533711 3.940963 4.380591 5.224172 15 H 1.070000 2.135028 3.067656 2.714880 3.780474 16 H 1.070000 2.135028 2.425873 3.409000 4.282696 6 7 8 9 10 6 H 0.000000 7 C 2.884724 0.000000 8 H 2.668848 1.072237 0.000000 9 H 3.586188 1.074038 1.834116 0.000000 10 C 2.995561 1.388453 2.151633 2.150507 0.000000 11 H 2.844008 2.116527 2.449921 3.079494 1.075665 12 C 3.992705 2.455223 3.421004 2.736203 1.388319 13 H 4.552605 2.714830 3.780408 2.557539 2.134907 14 H 4.505893 3.409021 4.282780 3.796550 2.134908 15 H 2.557476 3.626090 4.080238 4.246743 2.739209 16 H 3.796411 3.987456 4.774927 4.172109 3.195354 11 12 13 14 15 11 H 0.000000 12 C 2.116611 0.000000 13 H 3.067695 1.070000 0.000000 14 H 2.426048 1.070000 1.853294 0.000000 15 H 2.567015 2.865457 3.580384 2.814815 0.000000 16 H 3.577239 2.579492 2.777171 2.574708 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534493 -1.560162 -0.198952 2 6 0 1.155549 -0.503244 0.452981 3 1 0 1.179458 -0.520682 1.528239 4 6 0 1.747611 0.574413 -0.191648 5 1 0 2.215165 1.366783 0.359083 6 1 0 1.754350 0.645586 -1.263237 7 6 0 -0.559010 1.571784 0.190089 8 1 0 -0.082354 2.358659 -0.360656 9 1 0 -0.582751 1.661096 1.260143 10 6 0 -1.124527 0.478502 -0.452349 11 1 0 -1.070264 0.443470 -1.526074 12 6 0 -1.755314 -0.572250 0.199922 13 1 0 -1.828756 -0.572383 1.267398 14 1 0 -2.168028 -1.381949 -0.364839 15 1 0 0.490775 -1.577933 -1.267910 16 1 0 0.099598 -2.356897 0.367601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5187168 3.3608306 2.2423904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2586168205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.558330884 A.U. after 14 cycles Convg = 0.2465D-08 -V/T = 2.0026 ********************************************************************** 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 -- -11.18062 -11.18042 -11.16342 -11.16246 -11.16114 Alpha occ. eigenvalues -- -11.16057 -1.08178 -1.03810 -0.92800 -0.88547 Alpha occ. eigenvalues -- -0.75590 -0.75071 -0.65084 -0.64391 -0.60318 Alpha occ. eigenvalues -- -0.58761 -0.53911 -0.52238 -0.50672 -0.49624 Alpha occ. eigenvalues -- -0.47573 -0.31074 -0.24269 Alpha virt. eigenvalues -- 0.07703 0.22426 0.25616 0.26856 0.28349 Alpha virt. eigenvalues -- 0.31001 0.31923 0.33670 0.36461 0.37808 Alpha virt. eigenvalues -- 0.38350 0.38507 0.42825 0.52598 0.54781 Alpha virt. eigenvalues -- 0.58015 0.60671 0.86310 0.87103 0.90302 Alpha virt. eigenvalues -- 0.95344 0.98935 1.01913 1.03265 1.03887 Alpha virt. eigenvalues -- 1.04131 1.07224 1.09805 1.10718 1.14384 Alpha virt. eigenvalues -- 1.20437 1.29448 1.30338 1.32389 1.35431 Alpha virt. eigenvalues -- 1.35541 1.37803 1.39479 1.41016 1.42939 Alpha virt. eigenvalues -- 1.45955 1.55180 1.57432 1.65339 1.71863 Alpha virt. eigenvalues -- 1.75700 1.82036 2.03637 2.11338 2.27060 Alpha virt. eigenvalues -- 2.41798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.321787 0.455300 -0.036816 -0.093041 0.002280 0.001461 2 C 0.455300 5.272361 0.404100 0.452817 -0.045085 -0.050874 3 H -0.036816 0.404100 0.452040 -0.038294 -0.001296 0.001853 4 C -0.093041 0.452817 -0.038294 5.267525 0.389670 0.393173 5 H 0.002280 -0.045085 -0.001296 0.389670 0.452512 -0.021231 6 H 0.001461 -0.050874 0.001853 0.393173 -0.021231 0.461086 7 C -0.021333 -0.041558 0.000120 0.060076 -0.000884 -0.002055 8 H 0.000032 -0.000334 0.000010 -0.002672 -0.000296 -0.000087 9 H 0.000198 -0.000112 0.000299 -0.001595 0.000029 0.000079 10 C -0.048109 -0.077745 0.000185 -0.021134 0.000286 0.000029 11 H -0.000515 0.000061 0.000021 0.000178 0.000004 0.000381 12 C 0.061161 -0.020255 0.000175 -0.006227 -0.000008 0.000046 13 H -0.001370 0.000246 0.000235 0.000037 0.000001 0.000002 14 H -0.001653 0.000275 0.000004 -0.000005 0.000000 0.000000 15 H 0.398596 -0.055279 0.001923 0.001519 0.000016 0.001611 16 H 0.395120 -0.048144 -0.001384 0.002412 -0.000045 0.000017 7 8 9 10 11 12 1 C -0.021333 0.000032 0.000198 -0.048109 -0.000515 0.061161 2 C -0.041558 -0.000334 -0.000112 -0.077745 0.000061 -0.020255 3 H 0.000120 0.000010 0.000299 0.000185 0.000021 0.000175 4 C 0.060076 -0.002672 -0.001595 -0.021134 0.000178 -0.006227 5 H -0.000884 -0.000296 0.000029 0.000286 0.000004 -0.000008 6 H -0.002055 -0.000087 0.000079 0.000029 0.000381 0.000046 7 C 5.302115 0.394622 0.397451 0.462228 -0.036405 -0.091894 8 H 0.394622 0.459329 -0.021289 -0.046513 -0.001380 0.002338 9 H 0.397451 -0.021289 0.470946 -0.053234 0.001893 0.001204 10 C 0.462228 -0.046513 -0.053234 5.283726 0.403936 0.445639 11 H -0.036405 -0.001380 0.001893 0.403936 0.453381 -0.039314 12 C -0.091894 0.002338 0.001204 0.445639 -0.039314 5.273275 13 H 0.001664 0.000011 0.001646 -0.052352 0.001894 0.394288 14 H 0.002362 -0.000046 0.000020 -0.048130 -0.001232 0.390974 15 H 0.000285 -0.000004 0.000002 -0.000969 0.000557 -0.002825 16 H 0.000028 -0.000001 0.000000 -0.000330 0.000023 -0.002449 13 14 15 16 1 C -0.001370 -0.001653 0.398596 0.395120 2 C 0.000246 0.000275 -0.055279 -0.048144 3 H 0.000235 0.000004 0.001923 -0.001384 4 C 0.000037 -0.000005 0.001519 0.002412 5 H 0.000001 0.000000 0.000016 -0.000045 6 H 0.000002 0.000000 0.001611 0.000017 7 C 0.001664 0.002362 0.000285 0.000028 8 H 0.000011 -0.000046 -0.000004 -0.000001 9 H 0.001646 0.000020 0.000002 0.000000 10 C -0.052352 -0.048130 -0.000969 -0.000330 11 H 0.001894 -0.001232 0.000557 0.000023 12 C 0.394288 0.390974 -0.002825 -0.002449 13 H 0.453491 -0.018439 0.000081 -0.000006 14 H -0.018439 0.449521 0.000043 -0.000332 15 H 0.000081 0.000043 0.465919 -0.018567 16 H -0.000006 -0.000332 -0.018567 0.452828 Mulliken atomic charges: 1 1 C -0.433096 2 C -0.245775 3 H 0.216826 4 C -0.404439 5 H 0.224048 6 H 0.214509 7 C -0.426822 8 H 0.216277 9 H 0.202463 10 C -0.247514 11 H 0.216517 12 C -0.406126 13 H 0.218571 14 H 0.226638 15 H 0.207092 16 H 0.220831 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005174 2 C -0.028949 4 C 0.034118 7 C -0.008082 10 C -0.030997 12 C 0.039084 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.0446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0146 Y= -0.0482 Z= 0.0133 Tot= 0.0521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9908 YY= -39.1056 ZZ= -35.4935 XY= 5.4073 XZ= -0.6277 YZ= 0.1001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7942 YY= 0.0910 ZZ= 3.7032 XY= 5.4073 XZ= -0.6277 YZ= 0.1001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0646 YYY= -0.0977 ZZZ= 0.0585 XYY= 0.1320 XXY= 0.1726 XXZ= 0.8107 XZZ= -0.0898 YZZ= -0.0660 YYZ= 0.3640 XYZ= -0.5260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -459.4257 YYYY= -323.7587 ZZZZ= -91.5544 XXXY= 29.0633 XXXZ= -1.0806 YYYX= 22.8549 YYYZ= -2.0638 ZZZX= -2.2572 ZZZY= 0.5581 XXYY= -130.0224 XXZZ= -83.4758 YYZZ= -68.2693 XXYZ= 2.2684 YYXZ= 0.5094 ZZXY= 2.4990 N-N= 2.242586168205D+02 E-N=-9.865413519627D+02 KE= 2.309629735696D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011097466 0.024277645 -0.030628056 2 6 -0.000895594 -0.005728288 0.051987895 3 1 0.001209604 0.000243585 -0.000918402 4 6 -0.014727510 -0.017626573 -0.042146442 5 1 -0.001702167 -0.001062014 0.005421967 6 1 -0.002046211 0.000052162 0.003140228 7 6 0.006568989 -0.018398828 0.030044896 8 1 0.003363029 -0.001160522 -0.010117875 9 1 0.001702625 -0.000201113 -0.001331759 10 6 0.005220202 0.010760976 -0.054963471 11 1 -0.001195147 0.000174659 0.000449282 12 6 0.018264843 0.021148618 0.045486260 13 1 -0.001499285 -0.003100984 -0.002961732 14 1 -0.000820316 -0.001479858 -0.007747026 15 1 -0.001460632 -0.004656106 0.003633203 16 1 -0.000884963 -0.003243359 0.010651032 ------------------------------------------------------------------- Cartesian Forces: Max 0.054963471 RMS 0.017323931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012712321 RMS 0.002605506 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01724 0.02232 0.02573 0.02724 0.03296 Eigenvalues --- 0.03535 0.03660 0.03964 0.04169 0.04201 Eigenvalues --- 0.04347 0.04475 0.04682 0.04735 0.05076 Eigenvalues --- 0.05259 0.06250 0.06315 0.06790 0.07231 Eigenvalues --- 0.07583 0.08009 0.08300 0.09340 0.09819 Eigenvalues --- 0.10316 0.21388 0.22442 0.22687 0.23693 Eigenvalues --- 0.24697 0.25333 0.26202 0.26648 0.26777 Eigenvalues --- 0.27088 0.28040 0.29229 0.31551 0.32434 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32013819D-02 EMin= 1.72393823D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.00913459 RMS(Int)= 0.00025657 Iteration 2 RMS(Cart)= 0.00009489 RMS(Int)= 0.00020589 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020589 Iteration 1 RMS(Cart)= 0.00000930 RMS(Int)= 0.00004400 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00004718 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00005379 Iteration 4 RMS(Cart)= 0.00000506 RMS(Int)= 0.00006103 Iteration 5 RMS(Cart)= 0.00000413 RMS(Int)= 0.00006779 Iteration 6 RMS(Cart)= 0.00000337 RMS(Int)= 0.00007371 Iteration 7 RMS(Cart)= 0.00000275 RMS(Int)= 0.00007875 Iteration 8 RMS(Cart)= 0.00000225 RMS(Int)= 0.00008298 Iteration 9 RMS(Cart)= 0.00000184 RMS(Int)= 0.00008650 Iteration 10 RMS(Cart)= 0.00000150 RMS(Int)= 0.00008942 Iteration 11 RMS(Cart)= 0.00000122 RMS(Int)= 0.00009182 Iteration 12 RMS(Cart)= 0.00000100 RMS(Int)= 0.00009379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62380 -0.01136 0.00000 -0.02562 -0.02552 2.59828 R2 4.98999 0.00143 0.00000 0.08147 0.08109 5.07108 R3 5.46096 0.00102 0.00000 0.06165 0.06145 5.52241 R4 4.77255 -0.00398 0.00000 0.00000 0.00006 4.77261 R5 5.57736 -0.00358 0.00000 -0.01214 -0.01254 5.56482 R6 5.12771 0.00053 0.00000 0.02539 0.02498 5.15269 R7 2.02201 0.00296 0.00000 0.00734 0.00733 2.02934 R8 2.02201 -0.00039 0.00000 0.00050 0.00060 2.02261 R9 2.03271 -0.00083 0.00000 0.00014 0.00026 2.03297 R10 2.62354 -0.01252 0.00000 -0.03007 -0.02956 2.59398 R11 5.11085 0.00085 0.00000 0.07637 0.07598 5.18683 R12 6.08976 0.00046 0.00000 0.08313 0.08292 6.17268 R13 5.46310 0.00105 0.00000 0.06483 0.06449 5.52759 R14 4.99338 0.00646 0.00000 0.09407 0.09372 5.08710 R15 5.90586 0.00361 0.00000 0.05887 0.05871 5.96457 R16 5.52302 -0.00456 0.00000 0.00822 0.00811 5.53113 R17 5.84721 -0.00054 0.00000 0.02044 0.01994 5.86715 R18 5.72912 0.00060 0.00000 0.05587 0.05571 5.78483 R19 6.04401 0.00364 0.00000 0.06078 0.06059 6.10460 R20 6.08831 -0.00305 0.00000 -0.00142 -0.00158 6.08674 R21 2.02630 -0.00181 0.00000 -0.00181 -0.00183 2.02447 R22 2.02951 0.00225 0.00000 0.00368 0.00384 2.03335 R23 4.80339 -0.00324 0.00000 0.00000 0.00004 4.80343 R24 4.84038 0.00232 0.00000 0.03826 0.03836 4.87874 R25 5.58003 -0.00542 0.00000 -0.01870 -0.01879 5.56124 R26 5.45288 -0.00434 0.00000 0.00815 0.00801 5.46089 R27 5.89711 -0.00282 0.00000 -0.00210 -0.00230 5.89481 R28 5.26642 -0.00010 0.00000 0.01613 0.01601 5.28242 R29 5.45134 -0.00372 0.00000 -0.00987 -0.01016 5.44118 R30 5.66079 -0.00158 0.00000 0.01388 0.01354 5.67433 R31 2.02624 -0.00120 0.00000 -0.00165 -0.00168 2.02456 R32 2.02964 0.00138 0.00000 0.00161 0.00160 2.03123 R33 2.62380 -0.01271 0.00000 -0.02921 -0.02925 2.59455 R34 2.03271 -0.00066 0.00000 0.00111 0.00121 2.03393 R35 2.62354 -0.01200 0.00000 -0.02790 -0.02730 2.59624 R36 5.17636 0.00300 0.00000 0.08111 0.08074 5.25709 R37 6.03834 0.00175 0.00000 0.09358 0.09322 6.13156 R38 2.02201 0.00423 0.00000 0.00757 0.00799 2.02999 R39 2.02201 -0.00085 0.00000 0.00064 0.00071 2.02271 R40 5.41493 -0.00537 0.00000 -0.01434 -0.01443 5.40050 R41 4.87453 0.00181 0.00000 0.04256 0.04249 4.91702 A1 2.00888 0.00188 0.00000 0.00752 0.00751 2.01639 A2 2.09440 0.00200 0.00000 0.00651 0.00635 2.10074 A3 2.09440 0.00218 0.00000 0.01798 0.01794 2.11234 A4 0.77591 -0.00052 0.00000 -0.00351 -0.00350 0.77241 A5 0.81987 -0.00230 0.00000 -0.01064 -0.01054 0.80933 A6 0.79236 -0.00266 0.00000 -0.01399 -0.01399 0.77837 A7 1.10567 -0.00076 0.00000 -0.00724 -0.00719 1.09849 A8 0.89350 -0.00278 0.00000 -0.01142 -0.01133 0.88218 A9 1.08154 0.00066 0.00000 0.00656 0.00648 1.08802 A10 2.13380 -0.00079 0.00000 0.00420 0.00417 2.13797 A11 0.66146 -0.00001 0.00000 -0.00432 -0.00431 0.65715 A12 2.05917 -0.00075 0.00000 -0.00787 -0.00800 2.05117 A13 1.22462 0.00159 0.00000 0.01564 0.01556 1.24018 A14 1.46995 -0.00208 0.00000 -0.01073 -0.01070 1.45925 A15 1.24134 0.00188 0.00000 0.01504 0.01500 1.25634 A16 2.09440 -0.00418 0.00000 -0.02449 -0.02454 2.06986 A17 2.05665 0.00057 0.00000 -0.00409 -0.00448 2.05217 A18 2.16956 0.00026 0.00000 0.00984 0.00940 2.17896 A19 1.82847 -0.00341 0.00000 -0.01211 -0.01205 1.81641 A20 1.96671 -0.00271 0.00000 -0.01067 -0.01065 1.95606 A21 2.01754 -0.00303 0.00000 -0.01504 -0.01498 2.00256 A22 2.05698 -0.00082 0.00000 -0.00576 -0.00620 2.05077 A23 1.84972 -0.00051 0.00000 -0.01066 -0.01057 1.83915 A24 1.31440 -0.00008 0.00000 -0.00419 -0.00416 1.31024 A25 2.28332 -0.00145 0.00000 -0.01969 -0.01955 2.26378 A26 1.32634 0.00004 0.00000 -0.00533 -0.00536 1.32098 A27 1.98544 -0.00412 0.00000 -0.03318 -0.03345 1.95199 A28 2.15420 -0.00304 0.00000 -0.03031 -0.03044 2.12376 A29 0.72955 -0.00261 0.00000 -0.01458 -0.01442 0.71513 A30 0.89989 -0.00402 0.00000 -0.01461 -0.01453 0.88536 A31 0.96586 -0.00240 0.00000 -0.00711 -0.00699 0.95887 A32 0.59996 -0.00048 0.00000 -0.00945 -0.00932 0.59064 A33 0.72586 -0.00243 0.00000 -0.01592 -0.01563 0.71023 A34 0.79191 -0.00211 0.00000 -0.01442 -0.01427 0.77763 A35 1.17724 -0.00400 0.00000 -0.01936 -0.01923 1.15801 A36 1.28263 -0.00254 0.00000 -0.01262 -0.01242 1.27021 A37 0.79352 -0.00241 0.00000 -0.01776 -0.01744 0.77608 A38 1.07216 -0.00217 0.00000 -0.01793 -0.01771 1.05446 A39 0.98001 -0.00307 0.00000 -0.01271 -0.01264 0.96737 A40 0.88059 -0.00231 0.00000 -0.00474 -0.00465 0.87594 A41 0.74696 -0.00097 0.00000 -0.00612 -0.00599 0.74098 A42 0.71208 -0.00246 0.00000 -0.01125 -0.01122 0.70086 A43 1.03158 -0.00127 0.00000 -0.00949 -0.00935 1.02223 A44 0.80478 -0.00368 0.00000 -0.01022 -0.01022 0.79456 A45 2.11891 0.00009 0.00000 0.00447 0.00401 2.12292 A46 2.11462 0.00226 0.00000 0.00661 0.00639 2.12100 A47 2.04965 -0.00236 0.00000 -0.01107 -0.01124 2.03841 A48 1.40064 0.00175 0.00000 0.00986 0.00975 1.41039 A49 1.38945 0.00107 0.00000 0.00674 0.00672 1.39617 A50 2.10016 -0.00024 0.00000 0.00217 0.00211 2.10226 A51 2.27100 -0.00015 0.00000 0.00324 0.00309 2.27410 A52 1.46307 -0.00139 0.00000 -0.00884 -0.00896 1.45411 A53 2.06137 -0.00043 0.00000 -0.00477 -0.00503 2.05634 A54 1.13931 0.00099 0.00000 0.00282 0.00270 1.14201 A55 0.73960 -0.00190 0.00000 -0.00581 -0.00586 0.73374 A56 0.66366 0.00004 0.00000 -0.00010 -0.00020 0.66346 A57 0.80387 -0.00202 0.00000 -0.00746 -0.00745 0.79642 A58 0.87094 -0.00191 0.00000 -0.00668 -0.00672 0.86421 A59 0.75411 -0.00109 0.00000 -0.00432 -0.00435 0.74976 A60 1.06220 -0.00081 0.00000 -0.00298 -0.00303 1.05917 A61 0.80460 -0.00272 0.00000 -0.01216 -0.01208 0.79252 A62 0.78731 -0.00113 0.00000 -0.00741 -0.00739 0.77992 A63 0.75992 -0.00267 0.00000 -0.01370 -0.01369 0.74623 A64 0.86538 -0.00310 0.00000 -0.01345 -0.01337 0.85201 A65 1.09384 -0.00129 0.00000 -0.00976 -0.00971 1.08413 A66 2.06952 -0.00044 0.00000 0.00590 0.00599 2.07551 A67 1.19213 0.00009 0.00000 -0.00020 -0.00024 1.19189 A68 0.65778 -0.00014 0.00000 -0.00214 -0.00215 0.65563 A69 1.20532 0.00259 0.00000 0.01928 0.01930 1.22462 A70 1.53850 -0.00189 0.00000 -0.01042 -0.01041 1.52809 A71 1.95582 0.00157 0.00000 0.00768 0.00768 1.96350 A72 1.18138 0.00175 0.00000 0.01391 0.01399 1.19537 A73 2.14880 -0.00127 0.00000 -0.01037 -0.01038 2.13843 A74 2.04940 -0.00229 0.00000 -0.00484 -0.00487 2.04452 A75 2.11911 0.00126 0.00000 0.00636 0.00632 2.12544 A76 2.11467 0.00103 0.00000 -0.00153 -0.00162 2.11305 A77 0.71787 -0.00250 0.00000 -0.01436 -0.01418 0.70369 A78 0.91680 -0.00409 0.00000 -0.01521 -0.01513 0.90167 A79 1.00657 -0.00295 0.00000 -0.01113 -0.01100 0.99557 A80 1.88349 -0.00316 0.00000 -0.01341 -0.01332 1.87017 A81 0.77302 -0.00156 0.00000 -0.00939 -0.00930 0.76372 A82 0.81515 -0.00196 0.00000 -0.01683 -0.01648 0.79867 A83 0.72550 -0.00198 0.00000 -0.01345 -0.01317 0.71232 A84 0.70350 -0.00256 0.00000 -0.01199 -0.01195 0.69155 A85 1.03880 -0.00176 0.00000 -0.01177 -0.01165 1.02715 A86 2.17928 -0.00145 0.00000 -0.01947 -0.01931 2.15997 A87 1.07588 -0.00178 0.00000 -0.01719 -0.01695 1.05893 A88 0.77833 -0.00164 0.00000 -0.01064 -0.01052 0.76781 A89 2.02078 -0.00441 0.00000 -0.03463 -0.03487 1.98592 A90 1.00616 -0.00275 0.00000 -0.01061 -0.01057 0.99560 A91 1.18639 -0.00386 0.00000 -0.01867 -0.01852 1.16787 A92 1.24837 0.00034 0.00000 -0.00472 -0.00478 1.24359 A93 2.22188 -0.00391 0.00000 -0.03556 -0.03567 2.18621 A94 0.92047 -0.00242 0.00000 -0.00557 -0.00552 0.91495 A95 1.31893 -0.00299 0.00000 -0.01670 -0.01648 1.30244 A96 2.05665 0.00069 0.00000 -0.00322 -0.00359 2.05306 A97 2.16956 0.00058 0.00000 0.01033 0.00993 2.17949 A98 2.08142 -0.00237 0.00000 -0.01302 -0.01298 2.06844 A99 2.00859 -0.00214 0.00000 -0.00896 -0.00897 1.99962 A100 2.05698 -0.00127 0.00000 -0.00711 -0.00766 2.04931 A101 1.21173 -0.00039 0.00000 -0.00245 -0.00246 1.20927 A102 1.78024 -0.00098 0.00000 -0.01361 -0.01347 1.76677 A103 0.61689 -0.00060 0.00000 -0.01400 -0.01380 0.60310 A104 0.83830 -0.00383 0.00000 -0.01091 -0.01091 0.82740 A105 0.71588 -0.00170 0.00000 -0.00560 -0.00563 0.71025 A106 2.03502 0.00048 0.00000 0.00715 0.00695 2.04196 A107 0.75533 -0.00037 0.00000 -0.00155 -0.00157 0.75376 A108 0.78768 -0.00130 0.00000 -0.00354 -0.00355 0.78413 A109 1.21451 0.00120 0.00000 0.00489 0.00469 1.21921 A110 2.19085 0.00032 0.00000 0.00644 0.00613 2.19698 A111 1.05042 -0.00020 0.00000 -0.00102 -0.00107 1.04935 A112 0.83556 -0.00115 0.00000 -0.00154 -0.00161 0.83395 A113 2.09440 0.00297 0.00000 0.01427 0.01407 2.10846 A114 2.09440 0.00141 0.00000 0.01425 0.01374 2.10814 A115 2.09440 -0.00438 0.00000 -0.02852 -0.02859 2.06580 A116 2.17099 -0.00038 0.00000 -0.00753 -0.00813 2.16286 A117 1.55522 -0.00180 0.00000 -0.01159 -0.01184 1.54337 A118 1.33500 0.00120 0.00000 0.00899 0.00882 1.34382 A119 1.35731 0.00140 0.00000 0.00742 0.00720 1.36451 A120 0.68694 0.00004 0.00000 -0.00410 -0.00421 0.68273 D1 1.42823 0.00046 0.00000 -0.00597 -0.00575 1.42249 D2 -1.71336 0.00534 0.00000 0.04955 0.05023 -1.66313 D3 -0.43034 0.00223 0.00000 0.01395 0.01397 -0.41637 D4 -0.73476 0.00319 0.00000 0.02247 0.02237 -0.71239 D5 -0.07750 0.00181 0.00000 0.00843 0.00861 -0.06888 D6 -3.14159 0.00013 0.00000 -0.01122 -0.01103 3.13056 D7 0.00000 0.00500 0.00000 0.04430 0.04495 0.04495 D8 1.28302 0.00189 0.00000 0.00870 0.00869 1.29171 D9 0.97860 0.00286 0.00000 0.01722 0.01708 0.99569 D10 1.63586 0.00148 0.00000 0.00318 0.00333 1.63919 D11 0.00000 -0.00365 0.00000 -0.03520 -0.03537 -0.03537 D12 3.14159 0.00123 0.00000 0.02032 0.02061 -3.12098 D13 -1.85857 -0.00188 0.00000 -0.01528 -0.01565 -1.87422 D14 -2.16299 -0.00092 0.00000 -0.00676 -0.00725 -2.17025 D15 -1.50573 -0.00230 0.00000 -0.02080 -0.02101 -1.52674 D16 1.20700 -0.00043 0.00000 0.00524 0.00533 1.21233 D17 2.15538 -0.00051 0.00000 0.00177 0.00188 2.15725 D18 2.58873 0.00094 0.00000 0.00439 0.00454 2.59327 D19 1.64935 0.00043 0.00000 0.01025 0.01045 1.65980 D20 2.14677 0.00110 0.00000 0.00643 0.00647 2.15325 D21 3.09515 0.00102 0.00000 0.00297 0.00302 3.09817 D22 -2.75468 0.00247 0.00000 0.00558 0.00568 -2.74901 D23 2.58912 0.00196 0.00000 0.01144 0.01159 2.60072 D24 2.09549 -0.00091 0.00000 -0.00444 -0.00448 2.09101 D25 1.87114 0.00004 0.00000 0.00064 0.00065 1.87179 D26 2.62451 0.00017 0.00000 -0.00171 -0.00171 2.62280 D27 -1.80219 -0.00143 0.00000 -0.01538 -0.01545 -1.81764 D28 2.56986 0.00313 0.00000 0.01304 0.01305 2.58292 D29 -1.90730 -0.00258 0.00000 -0.00030 -0.00026 -1.90755 D30 3.14159 -0.00050 0.00000 -0.00210 -0.00249 3.13910 D31 0.00000 -0.00549 0.00000 -0.04730 -0.04818 -0.04818 D32 0.00000 0.00438 0.00000 0.05343 0.05345 0.05345 D33 -3.14159 -0.00061 0.00000 0.00823 0.00776 -3.13383 D34 1.94600 0.00192 0.00000 0.01826 0.01884 1.96485 D35 -1.19559 -0.00307 0.00000 -0.02694 -0.02685 -1.22243 D36 1.59162 0.00223 0.00000 0.02611 0.02639 1.61801 D37 -1.54997 -0.00276 0.00000 -0.01909 -0.01930 -1.56927 D38 -2.59277 -0.00227 0.00000 -0.01634 -0.01650 -2.60927 D39 -1.65497 -0.00051 0.00000 -0.00966 -0.00978 -1.66475 D40 -2.12495 -0.00115 0.00000 -0.00805 -0.00808 -2.13303 D41 -1.18715 0.00061 0.00000 -0.00137 -0.00136 -1.18851 D42 -3.09861 -0.00121 0.00000 -0.00580 -0.00584 -3.10445 D43 -2.16080 0.00055 0.00000 0.00088 0.00088 -2.15993 D44 2.75143 -0.00292 0.00000 -0.00777 -0.00784 2.74359 D45 -2.59395 -0.00117 0.00000 -0.00108 -0.00112 -2.59507 D46 0.91110 -0.00022 0.00000 -0.00961 -0.00962 0.90148 D47 2.25451 -0.00133 0.00000 0.00234 0.00232 2.25682 D48 -3.13511 -0.00031 0.00000 -0.00352 -0.00355 -3.13866 D49 1.79294 0.00145 0.00000 -0.00717 -0.00713 1.78581 D50 3.13634 0.00034 0.00000 0.00478 0.00481 3.14115 D51 -2.25328 0.00135 0.00000 -0.00108 -0.00106 -2.25434 D52 3.10891 0.00044 0.00000 0.00479 0.00479 3.11370 D53 -1.83087 -0.00067 0.00000 0.01673 0.01673 -1.81414 D54 -0.93731 0.00034 0.00000 0.01088 0.01086 -0.92644 D55 1.98109 0.00264 0.00000 0.02533 0.02532 2.00640 D56 1.56060 0.00111 0.00000 0.02256 0.02251 1.58311 D57 2.56779 0.00217 0.00000 0.01924 0.01902 2.58682 D58 2.50482 0.00119 0.00000 0.00916 0.00940 2.51422 D59 2.08434 -0.00034 0.00000 0.00640 0.00659 2.09093 D60 3.09153 0.00072 0.00000 0.00308 0.00311 3.09464 D61 2.31980 0.00136 0.00000 0.01083 0.01102 2.33082 D62 1.89931 -0.00017 0.00000 0.00807 0.00822 1.90753 D63 2.90650 0.00088 0.00000 0.00474 0.00473 2.91123 D64 2.96732 0.00242 0.00000 0.00767 0.00800 2.97531 D65 2.54683 0.00089 0.00000 0.00491 0.00519 2.55202 D66 -2.72916 0.00194 0.00000 0.00159 0.00170 -2.72746 D67 1.50094 0.00123 0.00000 0.01671 0.01679 1.51774 D68 1.08046 -0.00030 0.00000 0.01395 0.01399 1.09445 D69 2.08765 0.00076 0.00000 0.01063 0.01050 2.09815 D70 0.91531 0.00286 0.00000 0.02286 0.02314 0.93845 D71 -2.11227 0.00099 0.00000 0.00505 0.00514 -2.10714 D72 -2.64004 -0.00009 0.00000 0.00072 0.00075 -2.63929 D73 -1.88746 0.00015 0.00000 0.00260 0.00264 -1.88482 D74 -2.58245 -0.00183 0.00000 -0.00021 -0.00021 -2.58267 D75 1.77482 0.00069 0.00000 0.00680 0.00689 1.78171 D76 2.00063 0.00037 0.00000 0.01150 0.01155 2.01217 D77 -1.80883 -0.00226 0.00000 -0.01311 -0.01320 -1.82203 D78 2.50313 0.00243 0.00000 0.01969 0.01988 2.52300 D79 1.76540 0.00084 0.00000 0.01356 0.01365 1.77905 D80 2.58397 0.00096 0.00000 0.00865 0.00861 2.59258 D81 1.88178 0.00287 0.00000 0.00342 0.00343 1.88522 D82 -0.05578 0.00088 0.00000 -0.00273 -0.00285 -0.05863 D83 1.89427 0.00019 0.00000 0.00933 0.00919 1.90346 D84 -2.51400 -0.00057 0.00000 -0.00271 -0.00290 -2.51690 D85 -1.54175 -0.00043 0.00000 -0.00974 -0.00975 -1.55150 D86 -1.96214 -0.00239 0.00000 -0.02059 -0.02051 -1.98265 D87 -2.98982 -0.00186 0.00000 0.00047 0.00019 -2.98963 D88 -2.32224 -0.00102 0.00000 -0.00831 -0.00842 -2.33066 D89 -3.09428 -0.00113 0.00000 -0.00657 -0.00663 -3.10091 D90 -2.12204 -0.00099 0.00000 -0.01360 -0.01347 -2.13551 D91 -2.54243 -0.00295 0.00000 -0.02445 -0.02423 -2.56666 D92 2.71307 -0.00242 0.00000 -0.00339 -0.00354 2.70954 D93 -2.90253 -0.00159 0.00000 -0.01217 -0.01215 -2.91468 D94 -2.13237 0.00067 0.00000 -0.00019 -0.00034 -2.13271 D95 -1.16012 0.00081 0.00000 -0.00722 -0.00719 -1.16731 D96 -1.58051 -0.00115 0.00000 -0.01807 -0.01795 -1.59846 D97 -2.60819 -0.00062 0.00000 0.00299 0.00275 -2.60544 D98 -1.94061 0.00022 0.00000 -0.00579 -0.00586 -1.94647 D99 -2.52923 -0.00158 0.00000 -0.01240 -0.01257 -2.54180 D100 1.90419 0.00078 0.00000 0.00098 0.00112 1.90530 D101 -2.00980 -0.00022 0.00000 -0.00966 -0.00968 -2.01949 D102 -2.57309 -0.00095 0.00000 -0.01027 -0.01021 -2.58330 D103 -1.79122 -0.00049 0.00000 -0.00890 -0.00894 -1.80015 D104 -1.96269 0.00146 0.00000 0.00942 0.00965 -1.95305 D105 0.42455 -0.00239 0.00000 -0.01347 -0.01351 0.41104 D106 -1.36501 -0.00074 0.00000 0.00565 0.00545 -1.35956 D107 1.77659 -0.00566 0.00000 -0.05066 -0.05132 1.72526 D108 0.04543 -0.00193 0.00000 -0.00470 -0.00498 0.04045 D109 0.73726 -0.00343 0.00000 -0.02433 -0.02420 0.71305 D110 1.78956 0.00194 0.00000 0.01575 0.01596 1.80551 D111 0.00000 0.00360 0.00000 0.03487 0.03492 0.03492 D112 3.14159 -0.00132 0.00000 -0.02144 -0.02186 3.11974 D113 1.41044 0.00240 0.00000 0.02452 0.02449 1.43493 D114 2.10226 0.00090 0.00000 0.00489 0.00526 2.10753 D115 -1.35204 -0.00161 0.00000 -0.00463 -0.00461 -1.35664 D116 3.14159 0.00004 0.00000 0.01449 0.01435 -3.12724 D117 0.00000 -0.00488 0.00000 -0.04182 -0.04242 -0.04242 D118 -1.73115 -0.00116 0.00000 0.00414 0.00392 -1.72723 D119 -1.03933 -0.00266 0.00000 -0.01549 -0.01530 -1.05463 D120 1.25891 0.00300 0.00000 0.02332 0.02342 1.28234 D121 -1.88268 -0.00187 0.00000 -0.01894 -0.01979 -1.90247 D122 1.61873 0.00247 0.00000 0.01586 0.01628 1.63501 D123 -1.52287 -0.00240 0.00000 -0.02640 -0.02693 -1.54980 D124 0.00000 0.00498 0.00000 0.04305 0.04412 0.04412 D125 3.14159 0.00011 0.00000 0.00079 0.00091 -3.14068 D126 3.14159 0.00006 0.00000 -0.01327 -0.01254 3.12906 D127 0.00000 -0.00481 0.00000 -0.05553 -0.05575 -0.05575 D128 -1.03354 -0.00158 0.00000 -0.00471 -0.00482 -1.03837 D129 3.04924 0.00237 0.00000 0.01140 0.01135 3.06058 Item Value Threshold Converged? Maximum Force 0.013145 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.051763 0.001800 NO RMS Displacement 0.009173 0.001200 NO Predicted change in Energy=-7.224614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530187 -3.647560 1.096210 2 6 0 1.265098 -2.298773 1.064765 3 1 0 0.279453 -1.991797 0.762072 4 6 0 2.182417 -1.312780 1.330437 5 1 0 1.919850 -0.274992 1.288669 6 1 0 3.188733 -1.546760 1.631037 7 6 0 2.574838 -1.413327 -1.178942 8 1 0 3.316001 -0.690227 -0.903996 9 1 0 1.637611 -1.038680 -1.548557 10 6 0 2.812506 -2.762557 -1.088645 11 1 0 3.765025 -3.076597 -0.698099 12 6 0 1.902026 -3.743175 -1.399994 13 1 0 0.930565 -3.490493 -1.782590 14 1 0 2.157413 -4.778232 -1.304413 15 1 0 2.502351 -4.003191 1.381939 16 1 0 0.771555 -4.364578 0.859691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374950 0.000000 3 H 2.101794 1.075804 0.000000 4 C 2.435460 1.372675 2.098898 0.000000 5 H 3.400455 2.138813 2.432205 1.071303 0.000000 6 H 2.729501 2.141625 3.068724 1.076001 1.828844 7 C 3.355505 2.744750 3.061202 2.541867 2.795339 8 H 3.991964 3.266442 3.700066 2.581720 2.632383 9 H 3.716530 2.925073 2.844650 2.942882 2.951734 10 C 2.683498 2.691977 3.230415 2.889779 3.554777 11 H 2.922336 3.156316 3.931679 3.119401 3.898835 12 C 2.525558 2.926945 3.220962 3.666155 4.388339 13 H 2.944776 3.104760 3.024127 4.000063 4.555300 14 H 2.726687 3.543578 3.944783 4.353438 5.201892 15 H 1.073879 2.129891 3.061245 2.709857 3.774583 16 H 1.070317 2.133820 2.425239 3.394937 4.269345 6 7 8 9 10 6 H 0.000000 7 C 2.879349 0.000000 8 H 2.678850 1.071350 0.000000 9 H 3.574065 1.074882 1.831358 0.000000 10 C 3.002729 1.372976 2.140597 2.136271 0.000000 11 H 2.845592 2.101005 2.436961 3.066313 1.076308 12 C 3.958157 2.435105 3.400858 2.721449 1.373872 13 H 4.531034 2.717103 3.782026 2.562435 2.133812 14 H 4.485856 3.393019 4.267839 3.783392 2.130411 15 H 2.562660 3.642906 4.106489 4.257219 2.781933 16 H 3.791810 4.014690 4.804753 4.196583 3.244683 11 12 13 14 15 11 H 0.000000 12 C 2.099464 0.000000 13 H 3.062938 1.074227 0.000000 14 H 2.418180 1.070374 1.841760 0.000000 15 H 2.603744 2.857822 3.570379 2.817118 0.000000 16 H 3.611990 2.601976 2.787643 2.602894 1.843637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661405 -1.518823 -0.200827 2 6 0 1.215989 -0.434780 0.437745 3 1 0 1.241375 -0.449495 1.513148 4 6 0 1.682873 0.692056 -0.191935 5 1 0 2.104227 1.509234 0.357948 6 1 0 1.680897 0.778909 -1.264424 7 6 0 -0.686195 1.528797 0.193380 8 1 0 -0.283896 2.356534 -0.355070 9 1 0 -0.702833 1.612169 1.264895 10 6 0 -1.183079 0.415745 -0.438509 11 1 0 -1.126264 0.384554 -1.512864 12 6 0 -1.690169 -0.689698 0.200537 13 1 0 -1.760808 -0.721651 1.271962 14 1 0 -2.060711 -1.523848 -0.358565 15 1 0 0.603835 -1.546407 -1.272807 16 1 0 0.299234 -2.359783 0.353427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342589 3.3498147 2.2343895 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5980206202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.567225852 A.U. after 15 cycles Convg = 0.1308D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003205359 0.007479236 -0.029999154 2 6 -0.011135349 -0.003117576 0.037752710 3 1 0.000090097 0.000120536 0.000695309 4 6 -0.001956043 -0.006802757 -0.035117573 5 1 -0.001953569 -0.000300421 0.004360779 6 1 -0.003165790 -0.000200158 0.002326827 7 6 0.001084673 -0.003869513 0.028773708 8 1 0.003676232 -0.000821032 -0.009538830 9 1 0.002051700 -0.000020070 -0.001198643 10 6 0.014275953 0.005263710 -0.039629964 11 1 -0.000219198 0.000251303 -0.001307125 12 6 0.003538913 0.008835452 0.037772751 13 1 0.001351933 -0.001826848 -0.001512947 14 1 0.000536450 -0.000873642 -0.006179753 15 1 -0.003119003 -0.002520425 0.002879988 16 1 -0.001851639 -0.001597798 0.009921917 ------------------------------------------------------------------- Cartesian Forces: Max 0.039629964 RMS 0.013149008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843616 RMS 0.001544598 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.89D-03 DEPred=-7.22D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0769D+00 Trust test= 1.23D+00 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01821263 RMS(Int)= 0.00135789 Iteration 2 RMS(Cart)= 0.00035819 RMS(Int)= 0.00122407 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122407 Iteration 1 RMS(Cart)= 0.00006015 RMS(Int)= 0.00028304 Iteration 2 RMS(Cart)= 0.00004932 RMS(Int)= 0.00030322 Iteration 3 RMS(Cart)= 0.00004044 RMS(Int)= 0.00034539 Iteration 4 RMS(Cart)= 0.00003315 RMS(Int)= 0.00039190 Iteration 5 RMS(Cart)= 0.00002718 RMS(Int)= 0.00043552 Iteration 6 RMS(Cart)= 0.00002229 RMS(Int)= 0.00047395 Iteration 7 RMS(Cart)= 0.00001827 RMS(Int)= 0.00050684 Iteration 8 RMS(Cart)= 0.00001498 RMS(Int)= 0.00053457 Iteration 9 RMS(Cart)= 0.00001228 RMS(Int)= 0.00055773 Iteration 10 RMS(Cart)= 0.00001007 RMS(Int)= 0.00057698 Iteration 11 RMS(Cart)= 0.00000826 RMS(Int)= 0.00059292 Iteration 12 RMS(Cart)= 0.00000677 RMS(Int)= 0.00060608 Iteration 13 RMS(Cart)= 0.00000555 RMS(Int)= 0.00061693 Iteration 14 RMS(Cart)= 0.00000455 RMS(Int)= 0.00062586 Iteration 15 RMS(Cart)= 0.00000373 RMS(Int)= 0.00063321 Iteration 16 RMS(Cart)= 0.00000306 RMS(Int)= 0.00063925 Iteration 17 RMS(Cart)= 0.00000251 RMS(Int)= 0.00064422 Iteration 18 RMS(Cart)= 0.00000206 RMS(Int)= 0.00064829 Iteration 19 RMS(Cart)= 0.00000169 RMS(Int)= 0.00065164 Iteration 20 RMS(Cart)= 0.00000138 RMS(Int)= 0.00065439 Iteration 21 RMS(Cart)= 0.00000113 RMS(Int)= 0.00065664 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00065849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59828 -0.00384 -0.05103 0.00000 -0.05007 2.54821 R2 5.07108 0.00152 0.16218 0.00000 0.15947 5.23055 R3 5.52241 0.00134 0.12290 0.00000 0.12149 5.64390 R4 4.77261 -0.00407 0.00012 0.00000 0.00000 4.77261 R5 5.56482 -0.00357 -0.02508 0.00000 -0.02780 5.53702 R6 5.15269 -0.00077 0.04997 0.00000 0.04724 5.19993 R7 2.02934 0.00116 0.01466 0.00000 0.01477 2.04411 R8 2.02261 -0.00102 0.00120 0.00000 0.00200 2.02460 R9 2.03297 -0.00120 0.00052 0.00000 0.00114 2.03412 R10 2.59398 -0.00444 -0.05912 0.00000 -0.05562 2.53836 R11 5.18683 0.00127 0.15195 0.00000 0.14928 5.33610 R12 6.17268 0.00220 0.16585 0.00000 0.16450 6.33718 R13 5.52759 0.00113 0.12898 0.00000 0.12675 5.65434 R14 5.08710 0.00484 0.18743 0.00000 0.18501 5.27211 R15 5.96457 0.00343 0.11743 0.00000 0.11647 6.08104 R16 5.53113 -0.00243 0.01621 0.00000 0.01532 5.54645 R17 5.86715 -0.00067 0.03988 0.00000 0.03652 5.90367 R18 5.78483 0.00109 0.11142 0.00000 0.11035 5.89518 R19 6.10460 0.00342 0.12119 0.00000 0.12003 6.22463 R20 6.08674 -0.00146 -0.00315 0.00000 -0.00422 6.08251 R21 2.02447 -0.00019 -0.00365 0.00000 -0.00365 2.02082 R22 2.03335 0.00058 0.00767 0.00000 0.00866 2.04200 R23 4.80343 -0.00363 0.00009 0.00000 0.00000 4.80343 R24 4.87874 0.00052 0.07673 0.00000 0.07700 4.95574 R25 5.56124 -0.00419 -0.03757 0.00000 -0.03813 5.52311 R26 5.46089 -0.00220 0.01602 0.00000 0.01500 5.47589 R27 5.89481 -0.00120 -0.00460 0.00000 -0.00589 5.88892 R28 5.28242 -0.00117 0.03202 0.00000 0.03114 5.31356 R29 5.44118 -0.00340 -0.02031 0.00000 -0.02218 5.41900 R30 5.67433 -0.00099 0.02709 0.00000 0.02483 5.69916 R31 2.02456 -0.00154 -0.00336 0.00000 -0.00339 2.02117 R32 2.03123 0.00089 0.00319 0.00000 0.00323 2.03447 R33 2.59455 -0.00439 -0.05849 0.00000 -0.05843 2.53612 R34 2.03393 -0.00129 0.00243 0.00000 0.00296 2.03689 R35 2.59624 -0.00427 -0.05460 0.00000 -0.05043 2.54581 R36 5.25709 0.00220 0.16147 0.00000 0.15894 5.41603 R37 6.13156 0.00277 0.18644 0.00000 0.18415 6.31572 R38 2.02999 0.00172 0.01598 0.00000 0.01856 2.04855 R39 2.02271 0.00001 0.00142 0.00000 0.00199 2.02470 R40 5.40050 -0.00423 -0.02886 0.00000 -0.02947 5.37103 R41 4.91702 0.00016 0.08498 0.00000 0.08405 5.00108 A1 2.01639 0.00147 0.01501 0.00000 0.01504 2.03143 A2 2.10074 0.00083 0.01269 0.00000 0.01178 2.11252 A3 2.11234 0.00091 0.03588 0.00000 0.03546 2.14780 A4 0.77241 0.00006 -0.00699 0.00000 -0.00681 0.76560 A5 0.80933 -0.00071 -0.02109 0.00000 -0.02039 0.78893 A6 0.77837 -0.00122 -0.02798 0.00000 -0.02780 0.75057 A7 1.09849 -0.00032 -0.01437 0.00000 -0.01391 1.08458 A8 0.88218 -0.00112 -0.02265 0.00000 -0.02199 0.86019 A9 1.08802 0.00060 0.01296 0.00000 0.01251 1.10053 A10 2.13797 0.00053 0.00834 0.00000 0.00822 2.14619 A11 0.65715 0.00019 -0.00862 0.00000 -0.00841 0.64874 A12 2.05117 -0.00006 -0.01600 0.00000 -0.01661 2.03456 A13 1.24018 0.00145 0.03113 0.00000 0.03064 1.27083 A14 1.45925 -0.00081 -0.02139 0.00000 -0.02110 1.43815 A15 1.25634 0.00162 0.03000 0.00000 0.02970 1.28604 A16 2.06986 -0.00181 -0.04907 0.00000 -0.04926 2.02060 A17 2.05217 0.00038 -0.00897 0.00000 -0.01131 2.04086 A18 2.17896 -0.00002 0.01881 0.00000 0.01579 2.19475 A19 1.81641 -0.00186 -0.02411 0.00000 -0.02384 1.79258 A20 1.95606 -0.00176 -0.02130 0.00000 -0.02121 1.93485 A21 2.00256 -0.00175 -0.02997 0.00000 -0.02968 1.97288 A22 2.05077 -0.00053 -0.01241 0.00000 -0.01497 2.03580 A23 1.83915 -0.00019 -0.02113 0.00000 -0.02045 1.81871 A24 1.31024 0.00016 -0.00833 0.00000 -0.00809 1.30215 A25 2.26378 -0.00067 -0.03909 0.00000 -0.03808 2.22570 A26 1.32098 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1.61873 D108 0.04045 -0.00062 -0.00996 0.00000 -0.01145 0.02900 D109 0.71305 -0.00186 -0.04840 0.00000 -0.04755 0.66550 D110 1.80551 0.00241 0.03191 0.00000 0.03333 1.83884 D111 0.03492 0.00306 0.06983 0.00000 0.07008 0.10499 D112 3.11974 -0.00096 -0.04371 0.00000 -0.04609 3.07364 D113 1.43493 0.00274 0.04897 0.00000 0.04899 1.48392 D114 2.10753 0.00150 0.01053 0.00000 0.01288 2.12041 D115 -1.35664 -0.00093 -0.00921 0.00000 -0.00905 -1.36569 D116 -3.12724 -0.00027 0.02871 0.00000 0.02770 -3.09954 D117 -0.04242 -0.00429 -0.08484 0.00000 -0.08847 -0.13089 D118 -1.72723 -0.00060 0.00785 0.00000 0.00661 -1.72062 D119 -1.05463 -0.00184 -0.03060 0.00000 -0.02949 -1.08412 D120 1.28234 0.00215 0.04684 0.00000 0.04755 1.32989 D121 -1.90247 -0.00227 -0.03959 0.00000 -0.04473 -1.94720 D122 1.63501 0.00177 0.03256 0.00000 0.03516 1.67017 D123 -1.54980 -0.00265 -0.05387 0.00000 -0.05712 -1.60692 D124 0.04412 0.00460 0.08825 0.00000 0.09478 0.13890 D125 -3.14068 0.00017 0.00182 0.00000 0.00250 -3.13819 D126 3.12906 0.00062 -0.02507 0.00000 -0.02037 3.10868 D127 -0.05575 -0.00380 -0.11150 0.00000 -0.11266 -0.16841 D128 -1.03837 -0.00011 -0.00965 0.00000 -0.01010 -1.04847 D129 3.06058 0.00098 0.02269 0.00000 0.02237 3.08296 Item Value Threshold Converged? Maximum Force 0.005616 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.101592 0.001800 NO RMS Displacement 0.018316 0.001200 NO Predicted change in Energy=-7.881943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502361 -3.636343 1.113470 2 6 0 1.251601 -2.311413 1.116893 3 1 0 0.272715 -1.999643 0.795588 4 6 0 2.161029 -1.341058 1.305706 5 1 0 1.895065 -0.305448 1.287398 6 1 0 3.175694 -1.554674 1.609812 7 6 0 2.601876 -1.417726 -1.196463 8 1 0 3.347290 -0.694194 -0.941889 9 1 0 1.662783 -1.034944 -1.557898 10 6 0 2.831564 -2.738877 -1.142405 11 1 0 3.776834 -3.056540 -0.733292 12 6 0 1.924844 -3.707610 -1.375478 13 1 0 0.933024 -3.493759 -1.757211 14 1 0 2.172719 -4.748078 -1.312727 15 1 0 2.473168 -4.020977 1.395697 16 1 0 0.753063 -4.372438 0.902385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348456 0.000000 3 H 2.071681 1.076409 0.000000 4 C 2.395649 1.343241 2.063900 0.000000 5 H 3.358471 2.113531 2.396705 1.069373 0.000000 6 H 2.716569 2.125501 3.047662 1.080582 1.817835 7 C 3.386294 2.823745 3.119597 2.541864 2.811815 8 H 4.035406 3.353489 3.765108 2.622467 2.688828 9 H 3.732187 2.992148 2.898592 2.922702 2.946494 10 C 2.767887 2.789881 3.293933 2.897717 3.564063 11 H 2.986625 3.217950 3.966529 3.116283 3.897788 12 C 2.525556 2.935052 3.218727 3.584006 4.320474 13 H 2.930066 3.124086 3.030705 3.939998 4.512261 14 H 2.751685 3.562141 3.950810 4.296989 5.155065 15 H 1.081694 2.119568 3.047608 2.699536 3.761793 16 H 1.071373 2.131286 2.423281 3.366645 4.241793 6 7 8 9 10 6 H 0.000000 7 C 2.867612 0.000000 8 H 2.698341 1.069555 0.000000 9 H 3.548719 1.076594 1.825689 0.000000 10 C 3.015868 1.342058 2.118232 2.107623 0.000000 11 H 2.847298 2.069001 2.410125 3.039085 1.077877 12 C 3.887378 2.394575 3.360361 2.691672 1.347185 13 H 4.486253 2.722026 3.785630 2.572557 2.133610 14 H 4.443537 3.359902 4.236875 3.755997 2.121314 15 H 2.573333 3.675972 4.158832 4.277481 2.866041 16 H 3.782775 4.068611 4.864240 4.244932 3.342133 11 12 13 14 15 11 H 0.000000 12 C 2.065468 0.000000 13 H 3.053985 1.084048 0.000000 14 H 2.402130 1.071426 1.818715 0.000000 15 H 2.676243 2.842229 3.548356 2.820373 0.000000 16 H 3.681062 2.646455 2.806762 2.657677 1.823635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902921 -1.406922 -0.202122 2 6 0 1.322161 -0.279465 0.407312 3 1 0 1.348707 -0.287867 1.483361 4 6 0 1.531934 0.904648 -0.191161 5 1 0 1.857414 1.764496 0.354991 6 1 0 1.506727 1.018903 -1.265389 7 6 0 -0.927963 1.413582 0.197385 8 1 0 -0.682254 2.301306 -0.346233 9 1 0 -0.929676 1.491395 1.271162 10 6 0 -1.287443 0.272385 -0.410531 11 1 0 -1.225463 0.248567 -1.486360 12 6 0 -1.538671 -0.901804 0.200265 13 1 0 -1.591354 -0.994600 1.279049 14 1 0 -1.819580 -1.780067 -0.345353 15 1 0 0.822519 -1.461763 -1.279429 16 1 0 0.695319 -2.314912 0.327306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5982008 3.3106876 2.2179209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3456178454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.574875106 A.U. after 15 cycles Convg = 0.1718D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012507904 -0.029892305 -0.028239144 2 6 -0.034713276 0.003035754 0.011589520 3 1 -0.002263858 0.000019489 0.004196059 4 6 0.026029867 0.017584182 -0.021251506 5 1 -0.002383994 0.001416481 0.002174074 6 1 -0.005564421 -0.000803267 0.000439781 7 6 -0.010458916 0.030038677 0.025355936 8 1 0.004286572 -0.000089272 -0.008197229 9 1 0.002668538 0.000422009 -0.000776838 10 6 0.035158468 -0.008776450 -0.011236898 11 1 0.001935375 0.000260413 -0.005071008 12 6 -0.028152047 -0.018267014 0.022747009 13 1 0.007495050 0.001076970 0.001574061 14 1 0.003257988 0.000284664 -0.003062560 15 1 -0.006060082 0.001817314 0.001426239 16 1 -0.003743169 0.001872353 0.008332506 ------------------------------------------------------------------- Cartesian Forces: Max 0.035158468 RMS 0.014267478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014901197 RMS 0.002499656 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01272 0.01659 0.02173 0.02565 0.03212 Eigenvalues --- 0.03481 0.03713 0.03952 0.04026 0.04153 Eigenvalues --- 0.04269 0.04408 0.04628 0.04646 0.05064 Eigenvalues --- 0.05210 0.06147 0.06241 0.06690 0.07297 Eigenvalues --- 0.07602 0.07893 0.08199 0.09503 0.09835 Eigenvalues --- 0.10237 0.21942 0.22664 0.23154 0.23867 Eigenvalues --- 0.25058 0.25750 0.26591 0.26908 0.27341 Eigenvalues --- 0.27659 0.28679 0.30948 0.31758 0.37246 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.05265936D-03 EMin= 1.27218304D-02 Quartic linear search produced a step of 0.04673. Iteration 1 RMS(Cart)= 0.01186292 RMS(Int)= 0.00023909 Iteration 2 RMS(Cart)= 0.00008637 RMS(Int)= 0.00018373 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018373 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54821 0.01303 -0.00234 0.03170 0.02935 2.57756 R2 5.23055 0.00219 0.00745 0.09265 0.10020 5.33075 R3 5.64390 0.00231 0.00568 0.09242 0.09808 5.74199 R4 4.77261 -0.00498 0.00000 0.00000 -0.00005 4.77256 R5 5.53702 -0.00375 -0.00130 -0.01527 -0.01671 5.52031 R6 5.19993 -0.00377 0.00221 0.01558 0.01775 5.21768 R7 2.04411 -0.00251 0.00069 -0.00762 -0.00719 2.03691 R8 2.02460 -0.00269 0.00009 -0.00290 -0.00272 2.02188 R9 2.03412 -0.00205 0.00005 -0.00225 -0.00222 2.03190 R10 2.53836 0.01302 -0.00260 0.03449 0.03251 2.57087 R11 5.33610 0.00274 0.00698 0.09177 0.09880 5.43490 R12 6.33718 0.00640 0.00769 0.12403 0.13162 6.46880 R13 5.65434 0.00192 0.00592 0.07615 0.08232 5.73666 R14 5.27211 0.00230 0.00865 0.11118 0.12018 5.39230 R15 6.08104 0.00357 0.00544 0.10558 0.11121 6.19225 R16 5.54645 0.00209 0.00072 0.03404 0.03474 5.58119 R17 5.90367 -0.00032 0.00171 0.01718 0.01904 5.92270 R18 5.89518 0.00231 0.00516 0.08999 0.09514 5.99032 R19 6.22463 0.00349 0.00561 0.10584 0.11163 6.33626 R20 6.08251 0.00187 -0.00020 0.04154 0.04109 6.12360 R21 2.02082 0.00349 -0.00017 0.00348 0.00327 2.02409 R22 2.04200 -0.00314 0.00040 -0.00732 -0.00695 2.03505 R23 4.80343 -0.00517 0.00000 0.00000 -0.00010 4.80333 R24 4.95574 -0.00384 0.00360 0.04760 0.05121 5.00696 R25 5.52311 -0.00204 -0.00178 -0.01120 -0.01327 5.50984 R26 5.47589 0.00248 0.00070 0.03721 0.03788 5.51377 R27 5.88892 0.00222 -0.00028 0.04516 0.04457 5.93349 R28 5.31356 -0.00390 0.00146 0.00975 0.01122 5.32478 R29 5.41900 -0.00286 -0.00104 -0.00822 -0.00936 5.40964 R30 5.69916 0.00080 0.00116 0.02383 0.02522 5.72439 R31 2.02117 -0.00225 -0.00016 -0.00125 -0.00131 2.01985 R32 2.03447 -0.00005 0.00015 -0.00265 -0.00267 2.03180 R33 2.53612 0.01490 -0.00273 0.03606 0.03326 2.56938 R34 2.03689 -0.00267 0.00014 -0.00390 -0.00380 2.03310 R35 2.54581 0.01205 -0.00236 0.03190 0.03027 2.57608 R36 5.41603 0.00124 0.00743 0.08203 0.08975 5.50578 R37 6.31572 0.00532 0.00861 0.12203 0.13047 6.44618 R38 2.04855 -0.00415 0.00087 -0.01106 -0.01015 2.03841 R39 2.02470 0.00184 0.00009 0.00104 0.00112 2.02582 R40 5.37103 -0.00223 -0.00138 -0.00684 -0.00850 5.36254 R41 5.00108 -0.00378 0.00393 0.04598 0.04979 5.05087 A1 2.03143 0.00061 0.00070 0.00701 0.00764 2.03907 A2 2.11252 -0.00170 0.00055 0.00053 0.00090 2.11343 A3 2.14780 -0.00171 0.00166 -0.00098 0.00034 2.14814 A4 0.76560 0.00120 -0.00032 -0.00127 -0.00180 0.76380 A5 0.78893 0.00255 -0.00095 -0.00274 -0.00384 0.78509 A6 0.75057 0.00180 -0.00130 -0.00705 -0.00843 0.74214 A7 1.08458 0.00056 -0.00065 -0.00791 -0.00862 1.07596 A8 0.86019 0.00234 -0.00103 -0.00566 -0.00675 0.85343 A9 1.10053 0.00055 0.00058 0.00617 0.00667 1.10720 A10 2.14619 0.00351 0.00038 0.01871 0.01906 2.16526 A11 0.64874 0.00063 -0.00039 -0.00128 -0.00173 0.64701 A12 2.03456 0.00157 -0.00078 -0.00260 -0.00348 2.03108 A13 1.27083 0.00139 0.00143 0.02271 0.02426 1.29509 A14 1.43815 0.00185 -0.00099 -0.00216 -0.00313 1.43502 A15 1.28604 0.00118 0.00139 0.02437 0.02580 1.31185 A16 2.02060 0.00322 -0.00230 -0.00180 -0.00425 2.01634 A17 2.04086 0.00006 -0.00053 0.00022 -0.00057 2.04029 A18 2.19475 -0.00045 0.00074 -0.00151 -0.00155 2.19320 A19 1.79258 0.00153 -0.00111 -0.00742 -0.00855 1.78403 A20 1.93485 0.00039 -0.00099 -0.01180 -0.01273 1.92213 A21 1.97288 0.00101 -0.00139 -0.00973 -0.01117 1.96171 A22 2.03580 0.00016 -0.00070 -0.00507 -0.00600 2.02979 A23 1.81871 0.00032 -0.00096 -0.00079 -0.00177 1.81693 A24 1.30215 0.00045 -0.00038 0.00835 0.00783 1.30998 A25 2.22570 0.00076 -0.00178 -0.00585 -0.00765 2.21804 A26 1.31012 0.00108 -0.00051 0.00876 0.00814 1.31826 A27 1.88358 0.00062 -0.00320 -0.02885 -0.03192 1.85166 A28 2.06208 -0.00039 -0.00288 -0.03150 -0.03425 2.02783 A29 0.68724 0.00157 -0.00130 -0.00772 -0.00890 0.67835 A30 0.85685 0.00441 -0.00133 0.00228 0.00077 0.85762 A31 0.94573 0.00297 -0.00061 0.00127 0.00047 0.94620 A32 0.57275 -0.00036 -0.00084 -0.01174 -0.01242 0.56032 A33 0.68062 0.00121 -0.00138 -0.00953 -0.01069 0.66993 A34 0.74996 0.00099 -0.00129 -0.00963 -0.01077 0.73919 A35 1.12046 0.00309 -0.00175 -0.00704 -0.00881 1.11165 A36 1.24659 0.00179 -0.00110 -0.00819 -0.00932 1.23727 A37 0.74308 0.00197 -0.00154 -0.00699 -0.00845 0.73463 A38 1.02039 0.00095 -0.00159 -0.01365 -0.01507 1.00532 A39 0.94259 0.00352 -0.00116 0.00177 0.00045 0.94304 A40 0.86723 0.00291 -0.00041 0.00506 0.00443 0.87166 A41 0.72988 0.00091 -0.00052 -0.00330 -0.00395 0.72593 A42 0.67870 0.00127 -0.00104 -0.00681 -0.00783 0.67087 A43 1.00444 0.00007 -0.00083 -0.01100 -0.01179 0.99265 A44 0.77422 0.00401 -0.00095 0.00241 0.00133 0.77555 A45 2.12798 -0.00033 0.00024 -0.00158 -0.00196 2.12602 A46 2.13234 -0.00213 0.00053 -0.00473 -0.00452 2.12781 A47 2.01507 0.00215 -0.00109 0.00136 0.00010 2.01517 A48 1.42928 0.00027 0.00088 0.00757 0.00848 1.43776 A49 1.40949 0.00008 0.00062 0.00376 0.00450 1.41399 A50 2.10626 0.00248 0.00019 0.00828 0.00849 2.11475 A51 2.27952 0.00215 0.00025 0.00593 0.00617 2.28569 A52 1.43559 0.00213 -0.00087 -0.00195 -0.00272 1.43287 A53 2.04487 0.00218 -0.00054 -0.00191 -0.00248 2.04239 A54 1.14663 0.00016 0.00022 -0.00106 -0.00076 1.14587 A55 0.72180 0.00203 -0.00056 0.00015 -0.00046 0.72134 A56 0.66252 0.00056 -0.00004 -0.00101 -0.00118 0.66134 A57 0.78164 0.00209 -0.00069 -0.00041 -0.00116 0.78047 A58 0.85060 0.00189 -0.00064 -0.00163 -0.00232 0.84828 A59 0.74101 0.00222 -0.00041 0.00400 0.00349 0.74450 A60 1.05293 0.00149 -0.00029 0.00017 -0.00020 1.05273 A61 0.76886 0.00299 -0.00111 -0.00124 -0.00251 0.76635 A62 0.76533 0.00139 -0.00068 -0.00193 -0.00282 0.76251 A63 0.71902 0.00192 -0.00127 -0.00626 -0.00763 0.71139 A64 0.82579 0.00269 -0.00122 -0.00410 -0.00540 0.82039 A65 1.06511 0.00084 -0.00089 -0.00759 -0.00855 1.05656 A66 2.08811 0.00343 0.00059 0.02083 0.02142 2.10954 A67 1.19118 0.00017 -0.00003 0.00159 0.00152 1.19270 A68 0.65133 0.00094 -0.00020 -0.00035 -0.00061 0.65072 A69 1.26331 0.00084 0.00181 0.02508 0.02698 1.29029 A70 1.50741 0.00134 -0.00097 -0.00545 -0.00642 1.50098 A71 1.97888 0.00096 0.00072 0.00879 0.00942 1.98830 A72 1.22379 0.00126 0.00133 0.02255 0.02408 1.24788 A73 2.11773 0.00139 -0.00097 -0.00624 -0.00728 2.11045 A74 2.03455 0.00287 -0.00047 0.00136 0.00080 2.03535 A75 2.13776 -0.00133 0.00058 -0.00240 -0.00219 2.13557 A76 2.10926 -0.00168 -0.00018 -0.00070 -0.00097 2.10829 A77 0.67644 0.00150 -0.00127 -0.00776 -0.00891 0.66753 A78 0.87203 0.00427 -0.00139 0.00100 -0.00053 0.87149 A79 0.97441 0.00293 -0.00099 -0.00092 -0.00207 0.97235 A80 1.84401 0.00103 -0.00122 -0.01015 -0.01133 1.83269 A81 0.74577 0.00114 -0.00084 -0.00416 -0.00513 0.74064 A82 0.76781 0.00130 -0.00144 -0.00984 -0.01115 0.75666 A83 0.68760 0.00086 -0.00116 -0.01019 -0.01111 0.67649 A84 0.66796 0.00147 -0.00110 -0.00650 -0.00758 0.66038 A85 1.00463 0.00036 -0.00105 -0.01103 -0.01206 0.99257 A86 2.12245 0.00097 -0.00175 -0.00451 -0.00629 2.11615 A87 1.02654 0.00047 -0.00151 -0.01552 -0.01683 1.00971 A88 0.74749 0.00080 -0.00095 -0.00912 -0.00994 0.73755 A89 1.91484 0.00062 -0.00332 -0.03052 -0.03369 1.88115 A90 0.97482 0.00305 -0.00097 -0.00055 -0.00166 0.97316 A91 1.13181 0.00293 -0.00169 -0.00802 -0.00967 1.12213 A92 1.23373 0.00097 -0.00046 0.00913 0.00854 1.24227 A93 2.11418 -0.00032 -0.00337 -0.03420 -0.03742 2.07676 A94 0.90430 0.00266 -0.00050 0.00249 0.00177 0.90607 A95 1.27087 0.00172 -0.00148 -0.01057 -0.01202 1.25885 A96 2.04373 -0.00045 -0.00044 -0.00140 -0.00206 2.04167 A97 2.19656 -0.00018 0.00080 0.00066 0.00054 2.19710 A98 2.04277 0.00014 -0.00120 -0.01367 -0.01489 2.02788 A99 1.98163 -0.00003 -0.00084 -0.01307 -0.01386 1.96777 A100 2.03084 0.00036 -0.00086 -0.00605 -0.00716 2.02368 A101 1.20435 0.00119 -0.00023 0.01159 0.01116 1.21551 A102 1.74074 0.00066 -0.00122 -0.00099 -0.00222 1.73852 A103 0.57676 -0.00068 -0.00123 -0.01416 -0.01517 0.56159 A104 0.80573 0.00395 -0.00101 0.00103 -0.00009 0.80564 A105 0.69887 0.00187 -0.00053 0.00016 -0.00043 0.69843 A106 2.05475 0.00248 0.00060 0.01110 0.01168 2.06643 A107 0.75065 0.00150 -0.00015 0.00221 0.00196 0.75261 A108 0.77708 0.00159 -0.00033 -0.00071 -0.00110 0.77598 A109 1.22731 -0.00002 0.00038 -0.00265 -0.00225 1.22506 A110 2.20750 0.00237 0.00049 0.00978 0.01020 2.21770 A111 1.04706 0.00095 -0.00011 -0.00109 -0.00130 1.04576 A112 0.83046 0.00154 -0.00016 -0.00069 -0.00092 0.82954 A113 2.13513 -0.00216 0.00125 -0.00365 -0.00265 2.13248 A114 2.13230 -0.00069 0.00113 -0.00076 -0.00043 2.13187 A115 2.00850 0.00251 -0.00268 -0.00059 -0.00339 2.00511 A116 2.14312 0.00166 -0.00092 -0.00650 -0.00758 2.13554 A117 1.51832 0.00207 -0.00117 -0.00377 -0.00493 1.51339 A118 1.36044 0.00065 0.00078 0.00720 0.00808 1.36853 A119 1.37767 0.00085 0.00061 0.01042 0.01104 1.38871 A120 0.67376 0.00019 -0.00042 -0.00384 -0.00439 0.66937 D1 1.41241 -0.00082 -0.00047 0.00109 0.00071 1.41312 D2 -1.55863 0.00075 0.00488 0.04721 0.05199 -1.50664 D3 -0.38840 -0.00213 0.00131 0.00221 0.00376 -0.38464 D4 -0.66831 -0.00160 0.00206 0.01136 0.01346 -0.65486 D5 -0.05070 -0.00185 0.00085 -0.00433 -0.00311 -0.05382 D6 3.10985 0.00102 -0.00097 0.00328 0.00228 3.11213 D7 0.13881 0.00260 0.00439 0.04940 0.05356 0.19237 D8 1.30904 -0.00028 0.00081 0.00440 0.00533 1.31437 D9 1.02912 0.00024 0.00156 0.01355 0.01503 1.04415 D10 1.64673 -0.00001 0.00035 -0.00214 -0.00154 1.64519 D11 -0.10717 -0.00193 -0.00336 -0.03404 -0.03750 -0.14467 D12 -3.07821 -0.00035 0.00200 0.01207 0.01378 -3.06443 D13 -1.90798 -0.00323 -0.00158 -0.03292 -0.03446 -1.94243 D14 -2.18789 -0.00270 -0.00082 -0.02377 -0.02476 -2.21265 D15 -1.57028 -0.00296 -0.00203 -0.03947 -0.04133 -1.61161 D16 1.22350 0.00181 0.00052 0.00765 0.00816 1.23166 D17 2.16152 0.00000 0.00020 -0.00270 -0.00254 2.15898 D18 2.60313 -0.00161 0.00046 -0.00612 -0.00564 2.59748 D19 1.68180 0.00013 0.00103 0.00394 0.00509 1.68689 D20 2.16644 0.00075 0.00062 0.00785 0.00855 2.17498 D21 3.10445 -0.00105 0.00029 -0.00251 -0.00214 3.10231 D22 -2.73713 -0.00266 0.00056 -0.00592 -0.00525 -2.74237 D23 2.62473 -0.00093 0.00112 0.00413 0.00548 2.63021 D24 2.08179 0.00083 -0.00043 -0.00218 -0.00263 2.07916 D25 1.87311 -0.00026 0.00006 -0.00385 -0.00377 1.86934 D26 2.61934 0.00054 -0.00016 -0.00092 -0.00106 2.61828 D27 -1.84894 0.00105 -0.00146 -0.00625 -0.00763 -1.85657 D28 2.60907 -0.00200 0.00122 -0.00066 0.00068 2.60975 D29 -1.90781 0.00361 -0.00001 0.00841 0.00834 -1.89947 D30 3.13176 -0.00007 -0.00034 -0.00703 -0.00731 3.12444 D31 -0.14986 -0.00274 -0.00475 -0.05115 -0.05569 -0.20555 D32 0.16028 0.00151 0.00499 0.03851 0.04322 0.20350 D33 -3.12134 -0.00116 0.00058 -0.00561 -0.00516 -3.12650 D34 2.00601 0.00247 0.00192 0.02527 0.02739 2.03340 D35 -1.27561 -0.00021 -0.00248 -0.01885 -0.02099 -1.29660 D36 1.67244 0.00274 0.00254 0.03186 0.03425 1.70669 D37 -1.60918 0.00007 -0.00186 -0.01226 -0.01413 -1.62331 D38 -2.64313 0.00121 -0.00158 -0.00389 -0.00572 -2.64885 D39 -1.68495 0.00028 -0.00094 -0.00273 -0.00378 -1.68873 D40 -2.14932 -0.00100 -0.00076 -0.00902 -0.00988 -2.15920 D41 -1.19114 -0.00193 -0.00012 -0.00786 -0.00794 -1.19908 D42 -3.11636 0.00121 -0.00056 0.00219 0.00155 -3.11481 D43 -2.15818 0.00028 0.00008 0.00335 0.00349 -2.15469 D44 2.72755 0.00302 -0.00075 0.00660 0.00571 2.73326 D45 -2.59745 0.00209 -0.00011 0.00776 0.00764 -2.58981 D46 0.88227 -0.00003 -0.00090 -0.00595 -0.00681 0.87545 D47 2.26142 0.00235 0.00021 0.01066 0.01083 2.27225 D48 3.13728 0.00002 -0.00034 -0.00165 -0.00196 3.13532 D49 1.77184 -0.00250 -0.00065 -0.01644 -0.01701 1.75483 D50 -3.13219 -0.00012 0.00046 0.00018 0.00064 -3.13155 D51 -2.25633 -0.00245 -0.00009 -0.01213 -0.01216 -2.26849 D52 3.12333 -0.00003 0.00045 0.00150 0.00193 3.12526 D53 -1.78070 0.00236 0.00156 0.01811 0.01957 -1.76113 D54 -0.90484 0.00003 0.00101 0.00581 0.00678 -0.89807 D55 2.05692 -0.00125 0.00236 0.01022 0.01262 2.06955 D56 1.62782 0.00005 0.00209 0.01555 0.01764 1.64547 D57 2.62358 -0.00141 0.00172 0.00888 0.01050 2.63408 D58 2.53431 -0.00103 0.00094 -0.00017 0.00099 2.53530 D59 2.10521 0.00027 0.00067 0.00516 0.00602 2.11122 D60 3.10097 -0.00120 0.00030 -0.00151 -0.00113 3.09984 D61 2.35392 -0.00081 0.00108 0.00196 0.00326 2.35718 D62 1.92482 0.00049 0.00081 0.00729 0.00829 1.93311 D63 2.92058 -0.00098 0.00044 0.00062 0.00114 2.92172 D64 2.99311 -0.00243 0.00083 -0.00840 -0.00721 2.98591 D65 2.56401 -0.00113 0.00056 -0.00306 -0.00219 2.56183 D66 -2.72341 -0.00259 0.00019 -0.00974 -0.00933 -2.73274 D67 1.55179 0.00075 0.00159 0.01285 0.01449 1.56627 D68 1.12268 0.00205 0.00132 0.01819 0.01951 1.14220 D69 2.11845 0.00058 0.00095 0.01151 0.01236 2.13081 D70 0.98603 -0.00319 0.00222 -0.00018 0.00229 0.98831 D71 -2.09634 -0.00055 0.00050 0.00264 0.00317 -2.09318 D72 -2.63761 -0.00048 0.00008 0.00076 0.00080 -2.63680 D73 -1.87926 0.00062 0.00026 0.00533 0.00556 -1.87370 D74 -2.58317 0.00216 -0.00002 0.00562 0.00552 -2.57765 D75 1.79600 -0.00051 0.00067 0.00798 0.00857 1.80456 D76 2.03549 0.00108 0.00109 0.01184 0.01295 2.04845 D77 -1.84879 0.00200 -0.00125 0.00430 0.00299 -1.84580 D78 2.56374 -0.00078 0.00190 0.00822 0.01026 2.57400 D79 1.80679 0.00014 0.00130 0.01121 0.01252 1.81931 D80 2.60953 -0.00016 0.00079 0.00672 0.00742 2.61695 D81 1.89213 -0.00387 0.00032 -0.00856 -0.00815 1.88399 D82 -0.06504 -0.00131 -0.00030 -0.00631 -0.00668 -0.07172 D83 1.92111 0.00186 0.00082 0.01132 0.01197 1.93308 D84 -2.52378 0.00085 -0.00032 -0.00118 -0.00172 -2.52549 D85 -1.57101 -0.00099 -0.00091 -0.01387 -0.01481 -1.58582 D86 -2.02321 0.00099 -0.00190 -0.01201 -0.01390 -2.03711 D87 -2.99083 0.00254 -0.00006 0.00848 0.00806 -2.98276 D88 -2.34812 0.00060 -0.00082 -0.00474 -0.00573 -2.35385 D89 -3.11444 0.00138 -0.00063 -0.00003 -0.00074 -3.11517 D90 -2.16167 -0.00046 -0.00122 -0.01272 -0.01383 -2.17550 D91 -2.61387 0.00152 -0.00221 -0.01086 -0.01292 -2.62679 D92 2.70170 0.00307 -0.00037 0.00963 0.00904 2.71074 D93 -2.93878 0.00113 -0.00113 -0.00359 -0.00474 -2.94353 D94 -2.13422 -0.00015 -0.00007 -0.00326 -0.00352 -2.13775 D95 -1.18146 -0.00199 -0.00066 -0.01594 -0.01662 -1.19807 D96 -1.63365 -0.00001 -0.00164 -0.01408 -0.01571 -1.64937 D97 -2.60127 0.00154 0.00019 0.00640 0.00625 -2.59502 D98 -1.95857 -0.00040 -0.00057 -0.00682 -0.00753 -1.96610 D99 -2.56791 0.00061 -0.00122 -0.00898 -0.01033 -2.57824 D100 1.90825 -0.00185 0.00014 -0.00846 -0.00827 1.89998 D101 -2.03890 -0.00132 -0.00091 -0.01265 -0.01357 -2.05247 D102 -2.60333 -0.00008 -0.00094 -0.00925 -0.01006 -2.61339 D103 -1.81823 -0.00020 -0.00084 -0.01082 -0.01168 -1.82990 D104 -1.93256 -0.00213 0.00096 -0.00477 -0.00356 -1.93612 D105 0.38393 0.00200 -0.00127 -0.00233 -0.00383 0.38010 D106 -1.34992 0.00079 0.00045 -0.00077 -0.00042 -1.35034 D107 1.61873 -0.00113 -0.00498 -0.04970 -0.05463 1.56411 D108 0.02900 0.00209 -0.00054 0.00677 0.00576 0.03477 D109 0.66550 0.00132 -0.00222 -0.01324 -0.01541 0.65009 D110 1.83884 0.00314 0.00156 0.03307 0.03451 1.87335 D111 0.10499 0.00192 0.00327 0.03463 0.03791 0.14291 D112 3.07364 0.00001 -0.00215 -0.01430 -0.01629 3.05735 D113 1.48392 0.00323 0.00229 0.04217 0.04410 1.52801 D114 2.12041 0.00245 0.00060 0.02216 0.02292 2.14333 D115 -1.36569 0.00054 -0.00042 -0.00095 -0.00147 -1.36716 D116 -3.09954 -0.00067 0.00129 0.00061 0.00194 -3.09760 D117 -0.13089 -0.00259 -0.00413 -0.04832 -0.05226 -0.18315 D118 -1.72062 0.00063 0.00031 0.00815 0.00813 -1.71249 D119 -1.08412 -0.00014 -0.00138 -0.01186 -0.01305 -1.09717 D120 1.32989 0.00014 0.00222 0.01677 0.01872 1.34861 D121 -1.94720 -0.00287 -0.00209 -0.02972 -0.03211 -1.97931 D122 1.67017 -0.00002 0.00164 0.00994 0.01172 1.68189 D123 -1.60692 -0.00303 -0.00267 -0.03655 -0.03911 -1.64603 D124 0.13890 0.00322 0.00443 0.05184 0.05621 0.19511 D125 -3.13819 0.00021 0.00012 0.00535 0.00538 -3.13281 D126 3.10868 0.00124 -0.00095 0.00364 0.00293 3.11162 D127 -0.16841 -0.00177 -0.00526 -0.04286 -0.04790 -0.21631 D128 -1.04847 0.00310 -0.00047 0.00946 0.00870 -1.03977 D129 3.08296 -0.00175 0.00105 -0.00141 -0.00037 3.08258 Item Value Threshold Converged? Maximum Force 0.014078 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.052667 0.001800 NO RMS Displacement 0.011848 0.001200 NO Predicted change in Energy=-4.808275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487690 -3.657061 1.120425 2 6 0 1.231390 -2.317547 1.142062 3 1 0 0.254340 -2.003946 0.820889 4 6 0 2.159498 -1.334840 1.296066 5 1 0 1.890633 -0.298062 1.288350 6 1 0 3.169996 -1.548799 1.600752 7 6 0 2.616317 -1.394933 -1.203635 8 1 0 3.369735 -0.674757 -0.966636 9 1 0 1.678021 -1.010576 -1.561246 10 6 0 2.852512 -2.733473 -1.169067 11 1 0 3.795621 -3.052302 -0.761162 12 6 0 1.925915 -3.713727 -1.366148 13 1 0 0.938020 -3.502809 -1.744466 14 1 0 2.177549 -4.754653 -1.317388 15 1 0 2.453535 -4.043595 1.402521 16 1 0 0.734858 -4.392639 0.928267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363984 0.000000 3 H 2.084146 1.075233 0.000000 4 C 2.423815 1.360446 2.074397 0.000000 5 H 3.387246 2.129395 2.409568 1.071101 0.000000 6 H 2.739641 2.135314 3.052277 1.076902 1.816235 7 C 3.433988 2.876027 3.169941 2.541811 2.817753 8 H 4.097810 3.423139 3.829840 2.649567 2.722977 9 H 3.772462 3.035708 2.947578 2.915681 2.945009 10 C 2.820909 2.853480 3.353004 2.917761 3.591009 11 H 3.038528 3.276798 4.017787 3.139867 3.926235 12 C 2.525529 2.953438 3.240469 3.577855 4.326011 13 H 2.921221 3.134159 3.048779 3.928986 4.513962 14 H 2.761077 3.589372 3.979617 4.304136 5.170435 15 H 1.077888 2.130896 3.055311 2.726746 3.789315 16 H 1.069934 2.144355 2.438910 3.393377 4.269782 6 7 8 9 10 6 H 0.000000 7 C 2.862660 0.000000 8 H 2.719434 1.068860 0.000000 9 H 3.537499 1.075181 1.824344 0.000000 10 C 3.029216 1.359660 2.132325 2.121699 0.000000 11 H 2.868897 2.081686 2.424112 3.048444 1.075869 12 C 3.877776 2.424844 3.388150 2.721496 1.363202 13 H 4.471058 2.748149 3.810005 2.606223 2.142018 14 H 4.447245 3.390159 4.264960 3.785117 2.136057 15 H 2.603194 3.719403 4.219170 4.310979 2.913532 16 H 3.803888 4.131724 4.935168 4.304136 3.411174 11 12 13 14 15 11 H 0.000000 12 C 2.073474 0.000000 13 H 3.055442 1.078678 0.000000 14 H 2.413616 1.072019 1.812716 0.000000 15 H 2.732285 2.837732 3.534510 2.824832 0.000000 16 H 3.744189 2.672804 2.824283 2.693581 1.816755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978247 -1.383579 -0.209055 2 6 0 1.366825 -0.227284 0.401223 3 1 0 1.404825 -0.233333 1.475767 4 6 0 1.474171 0.988938 -0.198858 5 1 0 1.771432 1.862560 0.344905 6 1 0 1.433708 1.101264 -1.269121 7 6 0 -1.002980 1.390475 0.205236 8 1 0 -0.828342 2.292114 -0.341581 9 1 0 -0.993987 1.468031 1.277579 10 6 0 -1.333242 0.221411 -0.405411 11 1 0 -1.281943 0.200488 -1.479852 12 6 0 -1.480749 -0.986833 0.208353 13 1 0 -1.516053 -1.085365 1.281941 14 1 0 -1.735803 -1.875181 -0.334796 15 1 0 0.890559 -1.444605 -1.281636 16 1 0 0.841966 -2.304742 0.317865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4933093 3.2678838 2.1746074 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4882069948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.581101824 A.U. after 13 cycles Convg = 0.8055D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009597783 -0.010961336 -0.027511028 2 6 -0.016912374 0.001017322 0.006379620 3 1 -0.003312674 -0.000151203 0.005240350 4 6 0.011702439 0.004692834 -0.021636769 5 1 -0.002407843 -0.000060850 0.001477292 6 1 -0.002971378 -0.001322498 0.000319523 7 6 -0.008357789 0.008946157 0.025544455 8 1 0.004500951 -0.000178287 -0.007236134 9 1 0.001677176 0.000302779 -0.000643883 10 6 0.017181287 -0.003341663 -0.007066907 11 1 0.003746336 0.000258264 -0.005902074 12 6 -0.013975565 -0.005851132 0.023503215 13 1 0.003829337 0.002167360 0.001020122 14 1 0.003700906 0.000956838 -0.002074326 15 1 -0.003240257 0.001699796 0.001507808 16 1 -0.004758335 0.001825620 0.007078736 ------------------------------------------------------------------- Cartesian Forces: Max 0.027511028 RMS 0.009329347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004516858 RMS 0.001220325 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -6.23D-03 DEPred=-4.81D-03 R= 1.30D+00 SS= 1.41D+00 RLast= 4.51D-01 DXNew= 8.4853D-01 1.3540D+00 Trust test= 1.30D+00 RLast= 4.51D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00798 0.01643 0.02147 0.02518 0.03081 Eigenvalues --- 0.03452 0.03716 0.03941 0.04044 0.04153 Eigenvalues --- 0.04266 0.04406 0.04620 0.04654 0.05104 Eigenvalues --- 0.05252 0.06137 0.06259 0.06695 0.07023 Eigenvalues --- 0.07522 0.07911 0.08209 0.09466 0.09870 Eigenvalues --- 0.10216 0.22034 0.22698 0.23159 0.23894 Eigenvalues --- 0.25170 0.25904 0.26621 0.26974 0.27349 Eigenvalues --- 0.27652 0.28908 0.31011 0.31785 0.36970 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.33256387D-03 EMin= 7.97581122D-03 Quartic linear search produced a step of 1.32673. Iteration 1 RMS(Cart)= 0.02251709 RMS(Int)= 0.00606906 Iteration 2 RMS(Cart)= 0.00303059 RMS(Int)= 0.00091936 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00091933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091933 Iteration 1 RMS(Cart)= 0.00001665 RMS(Int)= 0.00007555 Iteration 2 RMS(Cart)= 0.00001360 RMS(Int)= 0.00008101 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00009234 Iteration 4 RMS(Cart)= 0.00000907 RMS(Int)= 0.00010478 Iteration 5 RMS(Cart)= 0.00000741 RMS(Int)= 0.00011638 Iteration 6 RMS(Cart)= 0.00000605 RMS(Int)= 0.00012656 Iteration 7 RMS(Cart)= 0.00000494 RMS(Int)= 0.00013523 Iteration 8 RMS(Cart)= 0.00000404 RMS(Int)= 0.00014251 Iteration 9 RMS(Cart)= 0.00000330 RMS(Int)= 0.00014857 Iteration 10 RMS(Cart)= 0.00000269 RMS(Int)= 0.00015358 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00015772 Iteration 12 RMS(Cart)= 0.00000180 RMS(Int)= 0.00016112 Iteration 13 RMS(Cart)= 0.00000147 RMS(Int)= 0.00016392 Iteration 14 RMS(Cart)= 0.00000120 RMS(Int)= 0.00016621 Iteration 15 RMS(Cart)= 0.00000098 RMS(Int)= 0.00016809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57756 0.00404 0.03893 -0.01594 0.02238 2.59994 R2 5.33075 -0.00025 0.13294 0.06196 0.19560 5.52635 R3 5.74199 0.00148 0.13013 0.09481 0.22497 5.96695 R4 4.77256 -0.00441 -0.00007 0.00000 -0.00005 4.77251 R5 5.52031 -0.00317 -0.02218 -0.01616 -0.03870 5.48161 R6 5.21768 -0.00267 0.02355 0.02083 0.04524 5.26292 R7 2.03691 -0.00096 -0.00954 0.00134 -0.00935 2.02756 R8 2.02188 -0.00062 -0.00361 0.00532 0.00223 2.02411 R9 2.03190 -0.00092 -0.00295 0.00289 -0.00029 2.03160 R10 2.57087 0.00392 0.04314 -0.01533 0.03039 2.60126 R11 5.43490 -0.00012 0.13108 0.05594 0.18759 5.62249 R12 6.46880 0.00302 0.17462 0.10009 0.27444 6.74324 R13 5.73666 0.00023 0.10921 0.04422 0.15453 5.89118 R14 5.39230 0.00123 0.15945 0.08183 0.24319 5.63549 R15 6.19225 0.00317 0.14754 0.10885 0.25731 6.44956 R16 5.58119 -0.00104 0.04609 0.00004 0.04629 5.62748 R17 5.92270 -0.00167 0.02526 -0.01887 0.00755 5.93025 R18 5.99032 0.00130 0.12622 0.08464 0.21094 6.20126 R19 6.33626 0.00299 0.14810 0.10405 0.25312 6.58938 R20 6.12360 0.00049 0.05451 0.03545 0.08891 6.21251 R21 2.02409 0.00148 0.00433 -0.00091 0.00288 2.02697 R22 2.03505 -0.00072 -0.00922 0.00301 -0.00654 2.02851 R23 4.80333 -0.00434 -0.00013 0.00000 0.00001 4.80334 R24 5.00696 -0.00155 0.06794 0.07126 0.13971 5.14667 R25 5.50984 -0.00251 -0.01760 -0.01258 -0.03121 5.47863 R26 5.51377 -0.00076 0.05025 0.00500 0.05559 5.56936 R27 5.93349 0.00081 0.05913 0.04402 0.10201 6.03550 R28 5.32478 -0.00265 0.01489 0.01600 0.03170 5.35648 R29 5.40964 -0.00265 -0.01241 -0.01031 -0.02298 5.38666 R30 5.72439 -0.00084 0.03347 -0.00720 0.02776 5.75215 R31 2.01985 -0.00033 -0.00174 0.00508 0.00407 2.02392 R32 2.03180 0.00054 -0.00354 0.00115 -0.00305 2.02875 R33 2.56938 0.00452 0.04413 -0.01855 0.02484 2.59423 R34 2.03310 -0.00119 -0.00503 0.00375 -0.00155 2.03155 R35 2.57608 0.00355 0.04016 -0.01477 0.02848 2.60456 R36 5.50578 -0.00004 0.11907 0.05583 0.17639 5.68217 R37 6.44618 0.00256 0.17310 0.10160 0.27439 6.72057 R38 2.03841 -0.00111 -0.01346 0.00344 -0.01004 2.02836 R39 2.02582 0.00078 0.00149 0.00049 0.00154 2.02736 R40 5.36254 -0.00263 -0.01127 -0.00287 -0.01541 5.34713 R41 5.05087 -0.00170 0.06606 0.06731 0.13337 5.18424 A1 2.03907 0.00071 0.01014 0.00203 0.01191 2.05098 A2 2.11343 -0.00037 0.00120 0.00367 0.00380 2.11723 A3 2.14814 -0.00158 0.00045 -0.01082 -0.01276 2.13538 A4 0.76380 0.00053 -0.00239 -0.00497 -0.00839 0.75540 A5 0.78509 0.00082 -0.00510 -0.01258 -0.01849 0.76660 A6 0.74214 0.00050 -0.01118 -0.01304 -0.02461 0.71753 A7 1.07596 0.00024 -0.01144 -0.00971 -0.02147 1.05449 A8 0.85343 0.00057 -0.00896 -0.01726 -0.02648 0.82695 A9 1.10720 0.00052 0.00885 0.00420 0.01260 1.11980 A10 2.16526 0.00225 0.02529 0.02068 0.04626 2.21152 A11 0.64701 0.00060 -0.00230 0.00287 0.00009 0.64710 A12 2.03108 0.00110 -0.00461 0.00070 -0.00442 2.02666 A13 1.29509 0.00125 0.03219 0.03017 0.06326 1.35834 A14 1.43502 0.00078 -0.00416 -0.00363 -0.00770 1.42732 A15 1.31185 0.00169 0.03423 0.03792 0.07272 1.38457 A16 2.01634 0.00165 -0.00564 0.00311 -0.00360 2.01274 A17 2.04029 0.00033 -0.00075 0.00667 0.00508 2.04537 A18 2.19320 -0.00080 -0.00206 -0.01177 -0.01713 2.17606 A19 1.78403 -0.00007 -0.01134 -0.01243 -0.02394 1.76009 A20 1.92213 -0.00061 -0.01688 -0.01680 -0.03336 1.88877 A21 1.96171 -0.00004 -0.01482 -0.01104 -0.02639 1.93533 A22 2.02979 0.00032 -0.00797 0.00207 -0.00588 2.02391 A23 1.81693 0.00092 -0.00235 0.01204 0.00954 1.82648 A24 1.30998 0.00089 0.01039 0.01946 0.02917 1.33915 A25 2.21804 0.00095 -0.01015 0.00820 -0.00203 2.21602 A26 1.31826 0.00107 0.01080 0.01670 0.02710 1.34536 A27 1.85166 -0.00050 -0.04235 -0.03102 -0.07316 1.77850 A28 2.02783 -0.00083 -0.04544 -0.02977 -0.07511 1.95271 A29 0.67835 0.00028 -0.01180 -0.01305 -0.02417 0.65417 A30 0.85762 0.00140 0.00102 -0.01284 -0.01268 0.84494 A31 0.94620 0.00089 0.00063 -0.01072 -0.01103 0.93517 A32 0.56032 -0.00006 -0.01648 -0.00827 -0.02412 0.53621 A33 0.66993 0.00017 -0.01419 -0.01551 -0.02865 0.64128 A34 0.73919 0.00000 -0.01429 -0.01538 -0.02881 0.71038 A35 1.11165 0.00081 -0.01168 -0.01997 -0.03177 1.07988 A36 1.23727 0.00038 -0.01237 -0.01797 -0.03064 1.20663 A37 0.73463 0.00077 -0.01121 -0.00974 -0.02074 0.71389 A38 1.00532 0.00022 -0.01999 -0.01490 -0.03403 0.97129 A39 0.94304 0.00127 0.00059 -0.01052 -0.01079 0.93225 A40 0.87166 0.00089 0.00588 -0.00932 -0.00455 0.86711 A41 0.72593 0.00034 -0.00524 -0.00415 -0.01035 0.71558 A42 0.67087 0.00024 -0.01039 -0.01065 -0.02105 0.64981 A43 0.99265 -0.00009 -0.01565 -0.00957 -0.02525 0.96740 A44 0.77555 0.00104 0.00176 -0.01546 -0.01414 0.76141 A45 2.12602 -0.00067 -0.00260 -0.01167 -0.01744 2.10858 A46 2.12781 -0.00060 -0.00600 0.00168 -0.00568 2.12213 A47 2.01517 0.00087 0.00013 0.00426 0.00353 2.01869 A48 1.43776 0.00070 0.01126 0.01334 0.02503 1.46279 A49 1.41399 0.00021 0.00597 0.00562 0.01231 1.42630 A50 2.11475 0.00138 0.01126 0.00465 0.01609 2.13084 A51 2.28569 0.00113 0.00819 0.00152 0.00982 2.29551 A52 1.43287 0.00081 -0.00361 -0.00567 -0.00877 1.42411 A53 2.04239 0.00125 -0.00329 -0.00508 -0.00862 2.03378 A54 1.14587 0.00022 -0.00101 -0.00470 -0.00515 1.14072 A55 0.72134 0.00062 -0.00061 -0.00692 -0.00795 0.71338 A56 0.66134 0.00051 -0.00157 -0.00106 -0.00355 0.65778 A57 0.78047 0.00073 -0.00154 -0.00888 -0.01107 0.76940 A58 0.84828 0.00043 -0.00308 -0.01187 -0.01529 0.83299 A59 0.74450 0.00109 0.00463 -0.00104 0.00302 0.74752 A60 1.05273 0.00074 -0.00026 -0.00385 -0.00467 1.04806 A61 0.76635 0.00101 -0.00333 -0.01108 -0.01526 0.75109 A62 0.76251 0.00065 -0.00374 -0.00533 -0.01005 0.75246 A63 0.71139 0.00055 -0.01012 -0.01243 -0.02300 0.68839 A64 0.82039 0.00075 -0.00717 -0.01494 -0.02250 0.79789 A65 1.05656 0.00038 -0.01135 -0.00980 -0.02153 1.03503 A66 2.10954 0.00211 0.02842 0.02314 0.05177 2.16130 A67 1.19270 0.00035 0.00202 0.00070 0.00235 1.19505 A68 0.65072 0.00064 -0.00081 0.00101 -0.00025 0.65047 A69 1.29029 0.00141 0.03579 0.03787 0.07425 1.36454 A70 1.50098 0.00036 -0.00852 -0.00828 -0.01688 1.48410 A71 1.98830 0.00088 0.01250 0.00468 0.01696 2.00526 A72 1.24788 0.00122 0.03195 0.03197 0.06502 1.31289 A73 2.11045 0.00080 -0.00965 -0.00605 -0.01622 2.09423 A74 2.03535 0.00086 0.00106 -0.00241 -0.00198 2.03337 A75 2.13557 -0.00101 -0.00291 -0.00791 -0.01351 2.12206 A76 2.10829 -0.00008 -0.00129 0.00684 0.00485 2.11314 A77 0.66753 0.00031 -0.01182 -0.01248 -0.02361 0.64392 A78 0.87149 0.00134 -0.00071 -0.01385 -0.01523 0.85626 A79 0.97235 0.00091 -0.00274 -0.01247 -0.01597 0.95638 A80 1.83269 -0.00022 -0.01503 -0.01461 -0.02953 1.80316 A81 0.74064 0.00044 -0.00681 -0.00582 -0.01353 0.72710 A82 0.75666 0.00040 -0.01479 -0.01173 -0.02603 0.73064 A83 0.67649 -0.00002 -0.01473 -0.01587 -0.02945 0.64705 A84 0.66038 0.00031 -0.01006 -0.01134 -0.02141 0.63897 A85 0.99257 0.00003 -0.01601 -0.01112 -0.02718 0.96539 A86 2.11615 0.00109 -0.00835 0.01066 0.00213 2.11829 A87 1.00971 -0.00005 -0.02233 -0.01603 -0.03735 0.97236 A88 0.73755 -0.00012 -0.01319 -0.01514 -0.02753 0.71002 A89 1.88115 -0.00057 -0.04470 -0.03394 -0.07833 1.80281 A90 0.97316 0.00094 -0.00220 -0.01336 -0.01623 0.95693 A91 1.12213 0.00067 -0.01284 -0.02118 -0.03391 1.08823 A92 1.24227 0.00103 0.01133 0.01880 0.02966 1.27193 A93 2.07676 -0.00084 -0.04964 -0.03336 -0.08281 1.99395 A94 0.90607 0.00072 0.00235 -0.01228 -0.01091 0.89516 A95 1.25885 0.00035 -0.01594 -0.01988 -0.03585 1.22300 A96 2.04167 0.00002 -0.00274 0.00537 0.00189 2.04356 A97 2.19710 -0.00058 0.00072 -0.01094 -0.01440 2.18271 A98 2.02788 -0.00049 -0.01975 -0.01536 -0.03537 1.99251 A99 1.96777 -0.00082 -0.01839 -0.01877 -0.03680 1.93096 A100 2.02368 0.00037 -0.00950 0.00185 -0.00751 2.01617 A101 1.21551 0.00128 0.01480 0.02220 0.03608 1.25159 A102 1.73852 0.00115 -0.00294 0.01373 0.01075 1.74928 A103 0.56159 -0.00016 -0.02012 -0.00811 -0.02741 0.53419 A104 0.80564 0.00098 -0.00012 -0.01757 -0.01786 0.78778 A105 0.69843 0.00063 -0.00057 -0.00547 -0.00642 0.69202 A106 2.06643 0.00147 0.01549 0.00764 0.02353 2.08996 A107 0.75261 0.00073 0.00260 -0.00162 0.00039 0.75300 A108 0.77598 0.00049 -0.00146 -0.00808 -0.01011 0.76587 A109 1.22506 0.00002 -0.00298 -0.00838 -0.01096 1.21409 A110 2.21770 0.00138 0.01353 0.00688 0.02061 2.23830 A111 1.04576 0.00046 -0.00172 -0.00405 -0.00635 1.03941 A112 0.82954 0.00027 -0.00122 -0.01018 -0.01181 0.81773 A113 2.13248 -0.00090 -0.00352 -0.00056 -0.00489 2.12760 A114 2.13187 -0.00086 -0.00057 -0.01431 -0.01915 2.11272 A115 2.00511 0.00132 -0.00450 0.00894 0.00364 2.00875 A116 2.13554 0.00096 -0.01006 -0.00966 -0.02009 2.11545 A117 1.51339 0.00074 -0.00654 -0.00892 -0.01515 1.49824 A118 1.36853 0.00057 0.01072 0.00754 0.01933 1.38786 A119 1.38871 0.00113 0.01465 0.01713 0.03235 1.42105 A120 0.66937 0.00040 -0.00582 -0.00131 -0.00794 0.66144 D1 1.41312 0.00043 0.00095 0.02154 0.02271 1.43583 D2 -1.50664 0.00122 0.06898 0.03774 0.10560 -1.40104 D3 -0.38464 -0.00079 0.00498 0.00674 0.01297 -0.37167 D4 -0.65486 -0.00053 0.01785 0.01410 0.03238 -0.62248 D5 -0.05382 -0.00071 -0.00413 0.00137 -0.00084 -0.05466 D6 3.11213 0.00172 0.00303 0.02032 0.02294 3.13507 D7 0.19237 0.00250 0.07107 0.03651 0.10583 0.29820 D8 1.31437 0.00049 0.00707 0.00551 0.01320 1.32757 D9 1.04415 0.00075 0.01994 0.01287 0.03261 1.07676 D10 1.64519 0.00057 -0.00205 0.00014 -0.00061 1.64458 D11 -0.14467 -0.00142 -0.04975 -0.02341 -0.07316 -0.21783 D12 -3.06443 -0.00064 0.01828 -0.00721 0.00973 -3.05470 D13 -1.94243 -0.00264 -0.04571 -0.03821 -0.08290 -2.02533 D14 -2.21265 -0.00238 -0.03285 -0.03085 -0.06348 -2.27613 D15 -1.61161 -0.00256 -0.05483 -0.04358 -0.09670 -1.70831 D16 1.23166 0.00034 0.01082 -0.00781 0.00304 1.23470 D17 2.15898 -0.00047 -0.00337 -0.01169 -0.01522 2.14376 D18 2.59748 -0.00080 -0.00748 -0.00661 -0.01409 2.58339 D19 1.68689 -0.00043 0.00675 -0.01038 -0.00287 1.68401 D20 2.17498 0.00054 0.01134 0.00604 0.01785 2.19283 D21 3.10231 -0.00027 -0.00285 0.00216 -0.00041 3.10190 D22 -2.74237 -0.00060 -0.00696 0.00724 0.00072 -2.74166 D23 2.63021 -0.00023 0.00727 0.00347 0.01194 2.64215 D24 2.07916 0.00007 -0.00349 -0.00914 -0.01284 2.06632 D25 1.86934 -0.00041 -0.00500 -0.00985 -0.01490 1.85444 D26 2.61828 0.00031 -0.00141 -0.00172 -0.00316 2.61511 D27 -1.85657 0.00055 -0.01013 0.00103 -0.00891 -1.86548 D28 2.60975 -0.00105 0.00090 0.00187 0.00338 2.61313 D29 -1.89947 0.00078 0.01106 -0.01199 -0.00089 -1.90036 D30 3.12444 0.00006 -0.00970 0.00278 -0.00644 3.11801 D31 -0.20555 -0.00249 -0.07389 -0.03447 -0.10632 -0.31187 D32 0.20350 0.00084 0.05735 0.01836 0.07428 0.27778 D33 -3.12650 -0.00171 -0.00684 -0.01889 -0.02561 3.13108 D34 2.03340 0.00189 0.03634 0.02320 0.05936 2.09276 D35 -1.29660 -0.00066 -0.02785 -0.01405 -0.04052 -1.33712 D36 1.70669 0.00189 0.04544 0.02570 0.06946 1.77615 D37 -1.62331 -0.00066 -0.01875 -0.01155 -0.03042 -1.65373 D38 -2.64885 0.00043 -0.00759 -0.00165 -0.01054 -2.65939 D39 -1.68873 0.00052 -0.00502 0.00887 0.00312 -1.68561 D40 -2.15920 -0.00054 -0.01311 -0.00456 -0.01822 -2.17742 D41 -1.19908 -0.00046 -0.01054 0.00596 -0.00455 -1.20364 D42 -3.11481 0.00039 0.00206 -0.00151 0.00020 -3.11461 D43 -2.15469 0.00047 0.00463 0.00901 0.01387 -2.14083 D44 2.73326 0.00075 0.00757 -0.00728 -0.00027 2.73299 D45 -2.58981 0.00084 0.01014 0.00324 0.01340 -2.57641 D46 0.87545 0.00011 -0.00904 0.00421 -0.00452 0.87093 D47 2.27225 0.00060 0.01437 -0.00100 0.01332 2.28557 D48 3.13532 0.00005 -0.00260 -0.00042 -0.00294 3.13238 D49 1.75483 -0.00061 -0.02256 0.00362 -0.01862 1.73621 D50 -3.13155 -0.00012 0.00085 -0.00158 -0.00078 -3.13233 D51 -2.26849 -0.00067 -0.01613 -0.00101 -0.01704 -2.28552 D52 3.12526 -0.00006 0.00256 0.00002 0.00247 3.12772 D53 -1.76113 0.00043 0.02597 -0.00518 0.02031 -1.74082 D54 -0.89807 -0.00012 0.00899 -0.00461 0.00405 -0.89401 D55 2.06955 -0.00085 0.01675 -0.00244 0.01486 2.08440 D56 1.64547 -0.00021 0.02341 0.00268 0.02645 1.67191 D57 2.63408 -0.00026 0.01393 0.00640 0.01995 2.65403 D58 2.53530 -0.00077 0.00132 -0.00706 -0.00462 2.53069 D59 2.11122 -0.00012 0.00798 -0.00193 0.00697 2.11820 D60 3.09984 -0.00018 -0.00150 0.00179 0.00047 3.10031 D61 2.35718 -0.00078 0.00433 -0.00628 -0.00071 2.35648 D62 1.93311 -0.00013 0.01099 -0.00116 0.01088 1.94399 D63 2.92172 -0.00019 0.00151 0.00256 0.00439 2.92610 D64 2.98591 -0.00110 -0.00956 -0.00717 -0.01511 2.97080 D65 2.56183 -0.00045 -0.00290 -0.00205 -0.00352 2.55831 D66 -2.73274 -0.00051 -0.01238 0.00167 -0.01002 -2.74277 D67 1.56627 0.00013 0.01922 0.00011 0.01938 1.58565 D68 1.14220 0.00078 0.02589 0.00523 0.03097 1.17317 D69 2.13081 0.00072 0.01640 0.00895 0.02447 2.15528 D70 0.98831 -0.00181 0.00303 -0.00143 0.00275 0.99106 D71 -2.09318 0.00005 0.00420 0.00811 0.01251 -2.08067 D72 -2.63680 -0.00025 0.00107 0.00163 0.00262 -2.63418 D73 -1.87370 0.00046 0.00738 0.00810 0.01550 -1.85820 D74 -2.57765 0.00081 0.00732 -0.00252 0.00435 -2.57330 D75 1.80456 0.00008 0.01137 0.00496 0.01608 1.82064 D76 2.04845 0.00023 0.01719 0.00443 0.02210 2.07055 D77 -1.84580 0.00114 0.00396 0.00744 0.01118 -1.83463 D78 2.57400 -0.00033 0.01361 0.00288 0.01732 2.59132 D79 1.81931 -0.00002 0.01662 0.00558 0.02242 1.84173 D80 2.61695 0.00021 0.00984 0.00583 0.01508 2.63204 D81 1.88399 -0.00082 -0.01081 0.01350 0.00264 1.88663 D82 -0.07172 -0.00057 -0.00887 -0.00067 -0.00977 -0.08149 D83 1.93308 0.00074 0.01588 0.01184 0.02720 1.96027 D84 -2.52549 0.00051 -0.00228 0.00113 -0.00222 -2.52771 D85 -1.58582 -0.00034 -0.01965 -0.00454 -0.02423 -1.61005 D86 -2.03711 0.00051 -0.01845 -0.00347 -0.02231 -2.05942 D87 -2.98276 0.00100 0.01070 0.00149 0.01053 -2.97223 D88 -2.35385 0.00058 -0.00760 0.00055 -0.00809 -2.36194 D89 -3.11517 0.00030 -0.00098 -0.00265 -0.00372 -3.11889 D90 -2.17550 -0.00055 -0.01835 -0.00832 -0.02574 -2.20124 D91 -2.62679 0.00031 -0.01715 -0.00725 -0.02381 -2.65060 D92 2.71074 0.00079 0.01200 -0.00229 0.00903 2.71977 D93 -2.94353 0.00037 -0.00629 -0.00323 -0.00960 -2.95312 D94 -2.13775 0.00011 -0.00468 0.00179 -0.00394 -2.14169 D95 -1.19807 -0.00074 -0.02205 -0.00387 -0.02596 -1.22403 D96 -1.64937 0.00012 -0.02084 -0.00281 -0.02403 -1.67340 D97 -2.59502 0.00060 0.00830 0.00215 0.00881 -2.58621 D98 -1.96610 0.00018 -0.00999 0.00121 -0.00982 -1.97592 D99 -2.57824 0.00007 -0.01370 -0.00879 -0.02299 -2.60123 D100 1.89998 -0.00098 -0.01098 -0.01046 -0.02113 1.87885 D101 -2.05247 -0.00031 -0.01800 -0.00414 -0.02255 -2.07501 D102 -2.61339 -0.00028 -0.01335 -0.00659 -0.01913 -2.63251 D103 -1.82990 -0.00006 -0.01549 -0.00632 -0.02201 -1.85192 D104 -1.93612 -0.00112 -0.00473 -0.00702 -0.01047 -1.94660 D105 0.38010 0.00074 -0.00508 -0.00549 -0.01180 0.36830 D106 -1.35034 -0.00049 -0.00056 -0.02135 -0.02216 -1.37250 D107 1.56411 -0.00148 -0.07248 -0.04098 -0.11242 1.45168 D108 0.03477 0.00083 0.00765 0.00077 0.00600 0.04077 D109 0.65009 0.00043 -0.02045 -0.01360 -0.03407 0.61602 D110 1.87335 0.00263 0.04578 0.04146 0.08603 1.95937 D111 0.14291 0.00140 0.05030 0.02561 0.07567 0.21857 D112 3.05735 0.00041 -0.02162 0.00598 -0.01460 3.04276 D113 1.52801 0.00272 0.05850 0.04773 0.10383 1.63185 D114 2.14333 0.00231 0.03041 0.03335 0.06376 2.20710 D115 -1.36716 -0.00028 -0.00194 -0.00182 -0.00433 -1.37149 D116 -3.09760 -0.00151 0.00258 -0.01768 -0.01469 -3.11229 D117 -0.18315 -0.00250 -0.06934 -0.03731 -0.10495 -0.28811 D118 -1.71249 -0.00019 0.01078 0.00444 0.01347 -1.69902 D119 -1.09717 -0.00059 -0.01731 -0.00993 -0.02659 -1.12376 D120 1.34861 0.00065 0.02484 0.01084 0.03450 1.38311 D121 -1.97931 -0.00215 -0.04260 -0.02814 -0.07047 -2.04978 D122 1.68189 0.00063 0.01555 0.00658 0.02281 1.70469 D123 -1.64603 -0.00216 -0.05189 -0.03240 -0.08217 -1.72820 D124 0.19511 0.00274 0.07457 0.03560 0.10845 0.30356 D125 -3.13281 -0.00006 0.00713 -0.00339 0.00348 -3.12933 D126 3.11162 0.00172 0.00389 0.01657 0.02055 3.13216 D127 -0.21631 -0.00107 -0.06355 -0.02242 -0.08443 -0.30073 D128 -1.03977 0.00161 0.01154 0.01162 0.02212 -1.01765 D129 3.08258 -0.00121 -0.00049 -0.00013 -0.00076 3.08182 Item Value Threshold Converged? Maximum Force 0.003781 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.135860 0.001800 NO RMS Displacement 0.024845 0.001200 NO Predicted change in Energy=-4.806144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459323 -3.679980 1.136462 2 6 0 1.189868 -2.331932 1.191844 3 1 0 0.209728 -2.013858 0.885332 4 6 0 2.145832 -1.344818 1.272873 5 1 0 1.866303 -0.309415 1.291102 6 1 0 3.151939 -1.560174 1.578893 7 6 0 2.643795 -1.370866 -1.219552 8 1 0 3.419566 -0.656197 -1.033824 9 1 0 1.706866 -0.980812 -1.569654 10 6 0 2.895329 -2.720426 -1.223486 11 1 0 3.843695 -3.042759 -0.833057 12 6 0 1.937278 -3.704004 -1.343286 13 1 0 0.951911 -3.493989 -1.713495 14 1 0 2.205523 -4.742640 -1.327331 15 1 0 2.417809 -4.069126 1.421183 16 1 0 0.690866 -4.412723 0.995583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375830 0.000000 3 H 2.097741 1.075079 0.000000 4 C 2.437804 1.376527 2.084779 0.000000 5 H 3.398567 2.134945 2.411227 1.072627 0.000000 6 H 2.748504 2.143628 3.056708 1.073443 1.816614 7 C 3.505108 2.975296 3.281564 2.541816 2.834529 8 H 4.206657 3.568367 3.978627 2.723499 2.817475 9 H 3.830124 3.117481 3.055416 2.899164 2.942808 10 C 2.924416 2.982171 3.486948 2.947177 3.632495 11 H 3.157576 3.412960 4.149363 3.193851 3.986640 12 C 2.525504 2.977935 3.287517 3.528958 4.297473 13 H 2.900743 3.138152 3.081482 3.868175 4.472720 14 H 2.785020 3.631709 4.040461 4.278997 5.159917 15 H 1.072938 2.139691 3.063802 2.741865 3.802171 16 H 1.071113 2.148770 2.449122 3.406737 4.278565 6 7 8 9 10 6 H 0.000000 7 C 2.850499 0.000000 8 H 2.777605 1.071012 0.000000 9 H 3.512442 1.073569 1.823686 0.000000 10 C 3.043905 1.372806 2.138186 2.135072 0.000000 11 H 2.914461 2.093887 2.432257 3.059451 1.075050 12 C 3.822374 2.440903 3.403245 2.742282 1.378274 13 H 4.406766 2.759366 3.821562 2.628062 2.148344 14 H 4.412475 3.401846 4.273063 3.802463 2.139150 15 H 2.618904 3.782216 4.321882 4.357548 3.006873 16 H 3.812370 4.239534 5.067128 4.403488 3.556373 11 12 13 14 15 11 H 0.000000 12 C 2.081347 0.000000 13 H 3.056337 1.073363 0.000000 14 H 2.411952 1.072834 1.811020 0.000000 15 H 2.858002 2.829578 3.507968 2.837783 0.000000 16 H 3.893719 2.743380 2.872511 2.792661 1.811498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.178797 -1.264509 -0.222024 2 6 0 1.453845 -0.060233 0.383760 3 1 0 1.532513 -0.056286 1.455950 4 6 0 1.299795 1.170276 -0.213688 5 1 0 1.513071 2.073076 0.324821 6 1 0 1.221823 1.272080 -1.279444 7 6 0 -1.202951 1.268950 0.219159 8 1 0 -1.224208 2.186466 -0.332911 9 1 0 -1.172760 1.354092 1.288920 10 6 0 -1.423929 0.058376 -0.389343 11 1 0 -1.413715 0.041679 -1.464215 12 6 0 -1.305075 -1.169810 0.224719 13 1 0 -1.294711 -1.271135 1.293239 14 1 0 -1.482856 -2.078731 -0.316787 15 1 0 1.080214 -1.342980 -1.287538 16 1 0 1.237733 -2.196561 0.302465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4320056 3.1690320 2.1153547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3312537626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.586965040 A.U. after 13 cycles Convg = 0.8327D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003434030 0.000212032 -0.025368538 2 6 0.001781358 0.002002678 -0.007040198 3 1 -0.003754764 -0.000868688 0.006939679 4 6 -0.001187488 -0.002226911 -0.017243080 5 1 -0.000819618 -0.000539564 0.000262792 6 1 -0.000390023 -0.001551758 -0.000705221 7 6 -0.003372013 -0.002700091 0.023895724 8 1 0.002124039 -0.000643569 -0.005075747 9 1 0.000274415 -0.000291269 0.000206251 10 6 -0.002073322 -0.001643015 0.006031097 11 1 0.004987998 0.000698603 -0.007717377 12 6 -0.000258927 0.000499768 0.019916091 13 1 -0.000023294 0.002692797 0.001217431 14 1 0.001970447 0.000913507 -0.000677207 15 1 0.000550802 0.001486753 0.000848215 16 1 -0.003243641 0.001958726 0.004510088 ------------------------------------------------------------------- Cartesian Forces: Max 0.025368538 RMS 0.006892944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003936201 RMS 0.000963934 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -5.86D-03 DEPred=-4.81D-03 R= 1.22D+00 SS= 1.41D+00 RLast= 9.53D-01 DXNew= 1.4270D+00 2.8585D+00 Trust test= 1.22D+00 RLast= 9.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Eigenvalues --- 0.00586 0.01596 0.02081 0.02419 0.02944 Eigenvalues --- 0.03397 0.03717 0.03902 0.04081 0.04166 Eigenvalues --- 0.04266 0.04400 0.04603 0.04677 0.05227 Eigenvalues --- 0.05370 0.06177 0.06321 0.06702 0.06867 Eigenvalues --- 0.07501 0.07861 0.08175 0.09520 0.09887 Eigenvalues --- 0.10142 0.22075 0.22784 0.23240 0.23705 Eigenvalues --- 0.25420 0.26129 0.26609 0.26900 0.27400 Eigenvalues --- 0.27986 0.29181 0.30950 0.31732 0.39533 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.54996410D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.42598 -0.42598 Iteration 1 RMS(Cart)= 0.01680160 RMS(Int)= 0.00058899 Iteration 2 RMS(Cart)= 0.00018562 RMS(Int)= 0.00052643 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00052643 Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00003438 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00003687 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00004205 Iteration 4 RMS(Cart)= 0.00000415 RMS(Int)= 0.00004771 Iteration 5 RMS(Cart)= 0.00000338 RMS(Int)= 0.00005298 Iteration 6 RMS(Cart)= 0.00000276 RMS(Int)= 0.00005760 Iteration 7 RMS(Cart)= 0.00000225 RMS(Int)= 0.00006153 Iteration 8 RMS(Cart)= 0.00000184 RMS(Int)= 0.00006482 Iteration 9 RMS(Cart)= 0.00000150 RMS(Int)= 0.00006756 Iteration 10 RMS(Cart)= 0.00000122 RMS(Int)= 0.00006982 Iteration 11 RMS(Cart)= 0.00000100 RMS(Int)= 0.00007168 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59994 -0.00085 0.00954 -0.00239 0.00656 2.60650 R2 5.52635 -0.00268 0.08332 0.01003 0.09373 5.62008 R3 5.96695 0.00086 0.09583 0.06614 0.16187 6.12882 R4 4.77251 -0.00394 -0.00002 0.00000 -0.00001 4.77250 R5 5.48161 -0.00274 -0.01648 -0.01702 -0.03363 5.44798 R6 5.26292 -0.00199 0.01927 0.01339 0.03315 5.29607 R7 2.02756 0.00126 -0.00398 0.00415 -0.00023 2.02732 R8 2.02411 0.00025 0.00095 0.00001 0.00157 2.02568 R9 2.03160 -0.00016 -0.00012 0.00029 0.00041 2.03202 R10 2.60126 -0.00185 0.01294 -0.00636 0.00789 2.60915 R11 5.62249 -0.00278 0.07991 0.00477 0.08499 5.70749 R12 6.74324 -0.00034 0.11691 0.04175 0.15836 6.90160 R13 5.89118 -0.00189 0.06583 -0.00940 0.05687 5.94806 R14 5.63549 -0.00108 0.10359 0.01732 0.12178 5.75726 R15 6.44956 0.00193 0.10961 0.07157 0.18141 6.63097 R16 5.62748 -0.00274 0.01972 0.00205 0.02183 5.64931 R17 5.93025 -0.00238 0.00321 -0.02618 -0.02230 5.90795 R18 6.20126 0.00051 0.08985 0.05414 0.14388 6.34514 R19 6.58938 0.00160 0.10782 0.06308 0.17123 6.76061 R20 6.21251 0.00009 0.03787 0.05029 0.08769 6.30020 R21 2.02697 0.00015 0.00123 -0.00038 0.00055 2.02752 R22 2.02851 0.00125 -0.00279 0.00246 -0.00037 2.02815 R23 4.80334 -0.00357 0.00000 0.00000 0.00001 4.80335 R24 5.14667 -0.00022 0.05951 0.04962 0.10909 5.25576 R25 5.47863 -0.00260 -0.01330 -0.01126 -0.02515 5.45348 R26 5.56936 -0.00253 0.02368 0.00676 0.03062 5.59998 R27 6.03550 0.00049 0.04346 0.06120 0.10420 6.13970 R28 5.35648 -0.00185 0.01350 0.01015 0.02389 5.38038 R29 5.38666 -0.00253 -0.00979 -0.01316 -0.02318 5.36348 R30 5.75215 -0.00194 0.01182 -0.01414 -0.00151 5.75064 R31 2.02392 0.00021 0.00173 -0.00055 0.00204 2.02596 R32 2.02875 0.00123 -0.00130 0.00166 0.00030 2.02905 R33 2.59423 -0.00118 0.01058 -0.00302 0.00703 2.60126 R34 2.03155 -0.00021 -0.00066 0.00116 0.00082 2.03237 R35 2.60456 -0.00168 0.01213 -0.00581 0.00789 2.61245 R36 5.68217 -0.00176 0.07514 0.00006 0.07590 5.75807 R37 6.72057 -0.00028 0.11688 0.04217 0.15892 6.87949 R38 2.02836 0.00168 -0.00428 0.00307 -0.00105 2.02731 R39 2.02736 0.00002 0.00066 -0.00043 -0.00009 2.02727 R40 5.34713 -0.00259 -0.00656 -0.00287 -0.01012 5.33700 R41 5.18424 -0.00060 0.05681 0.04560 0.10242 5.28665 A1 2.05098 0.00069 0.00507 0.00028 0.00530 2.05628 A2 2.11723 -0.00012 0.00162 -0.00603 -0.00512 2.11211 A3 2.13538 -0.00090 -0.00543 -0.00782 -0.01520 2.12018 A4 0.75540 0.00027 -0.00358 -0.00237 -0.00644 0.74897 A5 0.76660 -0.00003 -0.00788 -0.00323 -0.01148 0.75513 A6 0.71753 -0.00026 -0.01048 -0.00771 -0.01838 0.69915 A7 1.05449 0.00020 -0.00914 -0.00656 -0.01587 1.03862 A8 0.82695 -0.00028 -0.01128 -0.00797 -0.01929 0.80767 A9 1.11980 0.00032 0.00537 -0.00172 0.00353 1.12333 A10 2.21152 0.00142 0.01971 0.01685 0.03708 2.24859 A11 0.64710 0.00067 0.00004 0.00351 0.00321 0.65031 A12 2.02666 0.00080 -0.00188 0.00121 -0.00105 2.02561 A13 1.35834 0.00112 0.02695 0.02450 0.05218 1.41053 A14 1.42732 0.00012 -0.00328 0.00072 -0.00249 1.42483 A15 1.38457 0.00170 0.03098 0.02482 0.05637 1.44093 A16 2.01274 0.00054 -0.00153 0.00925 0.00687 2.01960 A17 2.04537 -0.00012 0.00217 0.00400 0.00594 2.05132 A18 2.17606 -0.00038 -0.00730 -0.00334 -0.01210 2.16397 A19 1.76009 -0.00066 -0.01020 -0.00343 -0.01372 1.74637 A20 1.88877 -0.00073 -0.01421 -0.00560 -0.01967 1.86910 A21 1.93533 -0.00045 -0.01124 -0.00284 -0.01441 1.92092 A22 2.02391 0.00064 -0.00251 0.00594 0.00393 2.02784 A23 1.82648 0.00160 0.00407 0.02123 0.02531 1.85178 A24 1.33915 0.00141 0.01243 0.02612 0.03826 1.37741 A25 2.21602 0.00139 -0.00086 0.02226 0.02147 2.23748 A26 1.34536 0.00103 0.01154 0.02393 0.03561 1.38097 A27 1.77850 -0.00061 -0.03116 -0.00478 -0.03609 1.74241 A28 1.95271 -0.00050 -0.03200 -0.00570 -0.03798 1.91473 A29 0.65417 -0.00036 -0.01030 -0.00611 -0.01598 0.63820 A30 0.84494 -0.00011 -0.00540 -0.00284 -0.00861 0.83633 A31 0.93517 -0.00005 -0.00470 -0.00407 -0.00922 0.92596 A32 0.53621 0.00018 -0.01027 -0.00345 -0.01347 0.52273 A33 0.64128 -0.00018 -0.01220 -0.00511 -0.01682 0.62445 A34 0.71038 -0.00039 -0.01227 -0.00594 -0.01771 0.69267 A35 1.07988 -0.00028 -0.01353 -0.00732 -0.02092 1.05896 A36 1.20663 -0.00019 -0.01305 -0.00898 -0.02224 1.18438 A37 0.71389 0.00024 -0.00883 -0.00084 -0.00963 0.70426 A38 0.97129 -0.00004 -0.01450 -0.00600 -0.02003 0.95126 A39 0.93225 0.00013 -0.00460 -0.00216 -0.00719 0.92506 A40 0.86711 -0.00017 -0.00194 -0.00509 -0.00758 0.85953 A41 0.71558 0.00013 -0.00441 -0.00159 -0.00657 0.70901 A42 0.64981 -0.00029 -0.00897 -0.00589 -0.01489 0.63492 A43 0.96740 0.00003 -0.01076 -0.00557 -0.01646 0.95094 A44 0.76141 -0.00053 -0.00602 -0.00877 -0.01476 0.74665 A45 2.10858 -0.00036 -0.00743 0.00155 -0.00763 2.10095 A46 2.12213 -0.00004 -0.00242 -0.00634 -0.00924 2.11289 A47 2.01869 -0.00002 0.00150 0.00438 0.00550 2.02420 A48 1.46279 0.00076 0.01066 0.00533 0.01628 1.47907 A49 1.42630 0.00038 0.00524 0.00677 0.01237 1.43867 A50 2.13084 0.00075 0.00685 0.00458 0.01146 2.14230 A51 2.29551 0.00033 0.00418 -0.00350 0.00083 2.29635 A52 1.42411 0.00002 -0.00373 -0.00235 -0.00570 1.41840 A53 2.03378 0.00051 -0.00367 -0.00559 -0.00938 2.02439 A54 1.14072 0.00009 -0.00219 -0.00777 -0.00941 1.13131 A55 0.71338 -0.00031 -0.00339 -0.00724 -0.01088 0.70250 A56 0.65778 0.00039 -0.00151 -0.00147 -0.00362 0.65416 A57 0.76940 0.00000 -0.00471 -0.00444 -0.00963 0.75977 A58 0.83299 -0.00044 -0.00651 -0.00900 -0.01562 0.81738 A59 0.74752 0.00041 0.00129 -0.00039 0.00058 0.74810 A60 1.04806 0.00019 -0.00199 -0.00558 -0.00792 1.04014 A61 0.75109 -0.00004 -0.00650 -0.00186 -0.00870 0.74239 A62 0.75246 0.00025 -0.00428 -0.00167 -0.00640 0.74606 A63 0.68839 -0.00027 -0.00980 -0.00676 -0.01676 0.67163 A64 0.79789 -0.00024 -0.00958 -0.00549 -0.01519 0.78270 A65 1.03503 0.00015 -0.00917 -0.00584 -0.01518 1.01985 A66 2.16130 0.00127 0.02205 0.01839 0.04079 2.20209 A67 1.19505 0.00031 0.00100 -0.00355 -0.00275 1.19229 A68 0.65047 0.00050 -0.00010 0.00150 0.00117 0.65164 A69 1.36454 0.00151 0.03163 0.02353 0.05564 1.42018 A70 1.48410 -0.00013 -0.00719 -0.00366 -0.01091 1.47319 A71 2.00526 0.00070 0.00723 0.00285 0.01011 2.01537 A72 1.31289 0.00122 0.02770 0.02694 0.05538 1.36827 A73 2.09423 0.00047 -0.00691 -0.00424 -0.01145 2.08278 A74 2.03337 -0.00034 -0.00084 -0.00111 -0.00233 2.03104 A75 2.12206 -0.00032 -0.00576 -0.00137 -0.00944 2.11262 A76 2.11314 0.00025 0.00207 -0.00173 -0.00018 2.11295 A77 0.64392 -0.00031 -0.01006 -0.00586 -0.01547 0.62845 A78 0.85626 -0.00014 -0.00649 -0.00371 -0.01046 0.84581 A79 0.95638 -0.00004 -0.00680 -0.00455 -0.01169 0.94469 A80 1.80316 -0.00062 -0.01258 -0.00563 -0.01818 1.78498 A81 0.72710 0.00008 -0.00576 -0.00208 -0.00832 0.71878 A82 0.73064 0.00022 -0.01109 -0.00216 -0.01307 0.71757 A83 0.64705 -0.00024 -0.01254 -0.00622 -0.01823 0.62882 A84 0.63897 -0.00030 -0.00912 -0.00588 -0.01498 0.62399 A85 0.96539 -0.00003 -0.01158 -0.00613 -0.01776 0.94763 A86 2.11829 0.00151 0.00091 0.02581 0.02675 2.14504 A87 0.97236 -0.00003 -0.01591 -0.00665 -0.02201 0.95035 A88 0.71002 -0.00047 -0.01173 -0.00722 -0.01846 0.69156 A89 1.80281 -0.00074 -0.03337 -0.00700 -0.04041 1.76240 A90 0.95693 -0.00002 -0.00691 -0.00491 -0.01213 0.94480 A91 1.08823 -0.00039 -0.01444 -0.00871 -0.02308 1.06515 A92 1.27193 0.00116 0.01264 0.02708 0.03984 1.31177 A93 1.99395 -0.00064 -0.03527 -0.00788 -0.04334 1.95062 A94 0.89516 -0.00026 -0.00465 -0.00717 -0.01227 0.88289 A95 1.22300 -0.00021 -0.01527 -0.00956 -0.02489 1.19811 A96 2.04356 -0.00016 0.00081 0.00356 0.00421 2.04777 A97 2.18271 -0.00024 -0.00613 -0.00327 -0.01139 2.17132 A98 1.99251 -0.00053 -0.01507 -0.00711 -0.02239 1.97012 A99 1.93096 -0.00081 -0.01568 -0.00865 -0.02417 1.90679 A100 2.01617 0.00054 -0.00320 0.00608 0.00359 2.01976 A101 1.25159 0.00146 0.01537 0.02870 0.04376 1.29535 A102 1.74928 0.00178 0.00458 0.02498 0.02966 1.77894 A103 0.53419 0.00034 -0.01167 -0.00159 -0.01298 0.52121 A104 0.78778 -0.00061 -0.00761 -0.01093 -0.01826 0.76952 A105 0.69202 -0.00023 -0.00273 -0.00615 -0.00912 0.68290 A106 2.08996 0.00094 0.01002 0.00671 0.01699 2.10695 A107 0.75300 0.00042 0.00017 -0.00106 -0.00124 0.75176 A108 0.76587 -0.00002 -0.00431 -0.00489 -0.00967 0.75619 A109 1.21409 -0.00011 -0.00467 -0.01174 -0.01592 1.19817 A110 2.23830 0.00060 0.00878 0.00073 0.00976 2.24807 A111 1.03941 0.00022 -0.00270 -0.00565 -0.00872 1.03070 A112 0.81773 -0.00048 -0.00503 -0.00929 -0.01451 0.80322 A113 2.12760 -0.00046 -0.00208 -0.01065 -0.01283 2.11476 A114 2.11272 -0.00039 -0.00816 -0.00175 -0.01233 2.10040 A115 2.00875 0.00038 0.00155 0.01167 0.01284 2.02159 A116 2.11545 0.00050 -0.00856 -0.00802 -0.01672 2.09873 A117 1.49824 -0.00012 -0.00645 -0.00525 -0.01138 1.48686 A118 1.38786 0.00055 0.00824 0.00884 0.01774 1.40561 A119 1.42105 0.00108 0.01378 0.00993 0.02414 1.44519 A120 0.66144 0.00060 -0.00338 0.00035 -0.00364 0.65780 D1 1.43583 0.00180 0.00967 0.03116 0.04104 1.47687 D2 -1.40104 0.00114 0.04498 0.00416 0.04872 -1.35232 D3 -0.37167 0.00017 0.00552 0.00020 0.00635 -0.36532 D4 -0.62248 0.00035 0.01379 0.00530 0.01938 -0.60309 D5 -0.05466 0.00040 -0.00036 0.00048 0.00111 -0.05354 D6 3.13507 0.00236 0.00977 0.02866 0.03824 -3.10988 D7 0.29820 0.00170 0.04508 0.00166 0.04592 0.34412 D8 1.32757 0.00073 0.00562 -0.00229 0.00355 1.33112 D9 1.07676 0.00091 0.01389 0.00281 0.01658 1.09335 D10 1.64458 0.00096 -0.00026 -0.00201 -0.00169 1.64290 D11 -0.21783 -0.00039 -0.03116 0.00280 -0.02803 -0.24586 D12 -3.05470 -0.00105 0.00414 -0.02420 -0.02035 -3.07505 D13 -2.02533 -0.00202 -0.03531 -0.02815 -0.06272 -2.08805 D14 -2.27613 -0.00184 -0.02704 -0.02305 -0.04969 -2.32582 D15 -1.70831 -0.00179 -0.04119 -0.02787 -0.06796 -1.77627 D16 1.23470 -0.00038 0.00129 -0.00384 -0.00239 1.23231 D17 2.14376 -0.00073 -0.00648 -0.00951 -0.01606 2.12770 D18 2.58339 -0.00026 -0.00600 -0.00641 -0.01239 2.57100 D19 1.68401 -0.00050 -0.00122 -0.00848 -0.00921 1.67480 D20 2.19283 0.00053 0.00760 0.00467 0.01266 2.20549 D21 3.10190 0.00018 -0.00018 -0.00100 -0.00102 3.10088 D22 -2.74166 0.00065 0.00030 0.00210 0.00266 -2.73900 D23 2.64215 0.00041 0.00509 0.00003 0.00583 2.64798 D24 2.06632 -0.00010 -0.00547 -0.00072 -0.00623 2.06009 D25 1.85444 -0.00044 -0.00635 -0.00650 -0.01293 1.84151 D26 2.61511 0.00028 -0.00135 0.00199 0.00074 2.61585 D27 -1.86548 0.00034 -0.00379 0.01061 0.00696 -1.85852 D28 2.61313 -0.00011 0.00144 0.00522 0.00714 2.62027 D29 -1.90036 -0.00049 -0.00038 -0.00534 -0.00519 -1.90555 D30 3.11801 0.00018 -0.00274 0.00529 0.00284 3.12085 D31 -0.31187 -0.00156 -0.04529 0.00429 -0.03991 -0.35178 D32 0.27778 -0.00036 0.03164 -0.02113 0.01006 0.28784 D33 3.13108 -0.00210 -0.01091 -0.02213 -0.03268 3.09840 D34 2.09276 0.00128 0.02529 0.00893 0.03406 2.12682 D35 -1.33712 -0.00047 -0.01726 0.00793 -0.00869 -1.34581 D36 1.77615 0.00085 0.02959 0.00646 0.03526 1.81141 D37 -1.65373 -0.00089 -0.01296 0.00546 -0.00749 -1.66122 D38 -2.65939 -0.00031 -0.00449 0.00274 -0.00249 -2.66188 D39 -1.68561 0.00036 0.00133 0.00709 0.00801 -1.67760 D40 -2.17742 -0.00039 -0.00776 -0.00322 -0.01148 -2.18890 D41 -1.20364 0.00028 -0.00194 0.00114 -0.00098 -1.20462 D42 -3.11461 -0.00007 0.00009 0.00289 0.00279 -3.11182 D43 -2.14083 0.00060 0.00591 0.00725 0.01329 -2.12754 D44 2.73299 -0.00068 -0.00011 -0.00147 -0.00185 2.73114 D45 -2.57641 -0.00001 0.00571 0.00288 0.00864 -2.56777 D46 0.87093 0.00039 -0.00193 0.00911 0.00748 0.87841 D47 2.28557 -0.00036 0.00567 0.00040 0.00616 2.29173 D48 3.13238 0.00013 -0.00125 0.00140 0.00015 3.13254 D49 1.73621 0.00058 -0.00793 0.00576 -0.00203 1.73419 D50 -3.13233 -0.00017 -0.00033 -0.00294 -0.00334 -3.13567 D51 -2.28552 0.00032 -0.00726 -0.00194 -0.00935 -2.29487 D52 3.12772 -0.00008 0.00105 -0.00108 -0.00005 3.12767 D53 -1.74082 -0.00082 0.00865 -0.00978 -0.00137 -1.74219 D54 -0.89401 -0.00034 0.00173 -0.00878 -0.00738 -0.90139 D55 2.08440 -0.00017 0.00633 0.00071 0.00761 2.09201 D56 1.67191 -0.00031 0.01127 -0.00508 0.00650 1.67842 D57 2.65403 0.00041 0.00850 -0.00109 0.00715 2.66117 D58 2.53069 -0.00020 -0.00197 0.00112 -0.00019 2.53049 D59 2.11820 -0.00034 0.00297 -0.00468 -0.00130 2.11690 D60 3.10031 0.00038 0.00020 -0.00068 -0.00065 3.09966 D61 2.35648 -0.00022 -0.00030 0.00354 0.00408 2.36056 D62 1.94399 -0.00036 0.00464 -0.00225 0.00298 1.94697 D63 2.92610 0.00036 0.00187 0.00174 0.00362 2.92972 D64 2.97080 0.00018 -0.00644 0.00283 -0.00272 2.96807 D65 2.55831 0.00004 -0.00150 -0.00296 -0.00382 2.55448 D66 -2.74277 0.00076 -0.00427 0.00103 -0.00318 -2.74595 D67 1.58565 0.00025 0.00826 0.00762 0.01603 1.60168 D68 1.17317 0.00011 0.01319 0.00183 0.01492 1.18809 D69 2.15528 0.00083 0.01042 0.00582 0.01557 2.17084 D70 0.99106 -0.00073 0.00117 -0.00762 -0.00588 0.98518 D71 -2.08067 0.00018 0.00533 0.00039 0.00578 -2.07490 D72 -2.63418 -0.00019 0.00112 -0.00126 -0.00029 -2.63447 D73 -1.85820 0.00036 0.00660 0.00464 0.01133 -1.84687 D74 -2.57330 -0.00029 0.00186 -0.01018 -0.00887 -2.58216 D75 1.82064 0.00019 0.00685 -0.00320 0.00345 1.82409 D76 2.07055 -0.00011 0.00941 0.00086 0.01079 2.08134 D77 -1.83463 0.00062 0.00476 0.01152 0.01630 -1.81833 D78 2.59132 0.00031 0.00738 0.00502 0.01275 2.60407 D79 1.84173 -0.00023 0.00955 -0.00247 0.00721 1.84893 D80 2.63204 0.00038 0.00643 0.00123 0.00717 2.63921 D81 1.88663 0.00060 0.00113 0.00575 0.00629 1.89292 D82 -0.08149 -0.00009 -0.00416 0.00245 -0.00173 -0.08322 D83 1.96027 0.00003 0.01159 0.00553 0.01698 1.97726 D84 -2.52771 0.00000 -0.00094 -0.00581 -0.00737 -2.53508 D85 -1.61005 -0.00036 -0.01032 -0.01145 -0.02190 -1.63195 D86 -2.05942 -0.00017 -0.00950 -0.00646 -0.01644 -2.07586 D87 -2.97223 -0.00047 0.00449 -0.00852 -0.00493 -2.97716 D88 -2.36194 0.00014 -0.00345 -0.00674 -0.01094 -2.37289 D89 -3.11889 -0.00020 -0.00158 0.00263 0.00123 -3.11766 D90 -2.20124 -0.00057 -0.01096 -0.00301 -0.01329 -2.21453 D91 -2.65060 -0.00038 -0.01014 0.00198 -0.00783 -2.65844 D92 2.71977 -0.00067 0.00385 -0.00008 0.00368 2.72345 D93 -2.95312 -0.00006 -0.00409 0.00170 -0.00234 -2.95546 D94 -2.14169 0.00020 -0.00168 0.00323 0.00102 -2.14067 D95 -1.22403 -0.00016 -0.01106 -0.00241 -0.01351 -1.23754 D96 -1.67340 0.00003 -0.01024 0.00258 -0.00805 -1.68145 D97 -2.58621 -0.00027 0.00375 0.00052 0.00346 -2.58275 D98 -1.97592 0.00034 -0.00418 0.00230 -0.00256 -1.97848 D99 -2.60123 -0.00048 -0.00979 -0.00967 -0.01948 -2.62071 D100 1.87885 -0.00044 -0.00900 -0.01032 -0.01922 1.85963 D101 -2.07501 0.00019 -0.00960 -0.00037 -0.01049 -2.08550 D102 -2.63251 -0.00022 -0.00815 -0.00002 -0.00764 -2.64015 D103 -1.85192 0.00014 -0.00938 0.00106 -0.00850 -1.86041 D104 -1.94660 -0.00029 -0.00446 -0.01020 -0.01396 -1.96056 D105 0.36830 -0.00012 -0.00503 0.00064 -0.00506 0.36324 D106 -1.37250 -0.00188 -0.00944 -0.03240 -0.04206 -1.41456 D107 1.45168 -0.00128 -0.04789 -0.00706 -0.05447 1.39721 D108 0.04077 -0.00045 0.00256 -0.00029 0.00100 0.04177 D109 0.61602 -0.00027 -0.01451 -0.00413 -0.01877 0.59725 D110 1.95937 0.00207 0.03665 0.03158 0.06755 2.02692 D111 0.21857 0.00031 0.03223 -0.00147 0.03055 0.24912 D112 3.04276 0.00092 -0.00622 0.02388 0.01814 3.06089 D113 1.63185 0.00175 0.04423 0.03065 0.07361 1.70545 D114 2.20710 0.00193 0.02716 0.02680 0.05383 2.26093 D115 -1.37149 -0.00058 -0.00184 0.00443 0.00228 -1.36920 D116 -3.11229 -0.00234 -0.00626 -0.02862 -0.03471 3.13618 D117 -0.28811 -0.00173 -0.04471 -0.00327 -0.04712 -0.33523 D118 -1.69902 -0.00090 0.00574 0.00350 0.00834 -1.69067 D119 -1.12376 -0.00072 -0.01133 -0.00035 -0.01143 -1.13520 D120 1.38311 0.00047 0.01470 -0.00982 0.00423 1.38734 D121 -2.04978 -0.00141 -0.03002 -0.01094 -0.04053 -2.09031 D122 1.70469 0.00078 0.00971 -0.00880 0.00114 1.70583 D123 -1.72820 -0.00110 -0.03500 -0.00992 -0.04362 -1.77182 D124 0.30356 0.00160 0.04620 -0.00258 0.04249 0.34605 D125 -3.12933 -0.00028 0.00148 -0.00370 -0.00227 -3.13160 D126 3.13216 0.00208 0.00875 0.02204 0.03041 -3.12061 D127 -0.30073 0.00020 -0.03596 0.02092 -0.01434 -0.31508 D128 -1.01765 0.00056 0.00942 0.00748 0.01661 -1.00104 D129 3.08182 -0.00087 -0.00032 -0.00449 -0.00501 3.07682 Item Value Threshold Converged? Maximum Force 0.002634 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.112204 0.001800 NO RMS Displacement 0.016834 0.001200 NO Predicted change in Energy=-1.524659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441446 -3.687913 1.141453 2 6 0 1.164116 -2.338626 1.212082 3 1 0 0.174957 -2.019410 0.936529 4 6 0 2.130393 -1.353666 1.262123 5 1 0 1.849028 -0.318890 1.297149 6 1 0 3.134811 -1.578290 1.566344 7 6 0 2.660518 -1.364257 -1.223782 8 1 0 3.449085 -0.651554 -1.083794 9 1 0 1.721492 -0.974794 -1.569381 10 6 0 2.921129 -2.715671 -1.248119 11 1 0 3.883050 -3.039496 -0.892432 12 6 0 1.950975 -3.696952 -1.332093 13 1 0 0.965895 -3.474274 -1.693963 14 1 0 2.227530 -4.733467 -1.337103 15 1 0 2.400849 -4.070943 1.430870 16 1 0 0.660358 -4.415519 1.043702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379303 0.000000 3 H 2.104730 1.075297 0.000000 4 C 2.436784 1.380703 2.091162 0.000000 5 H 3.397157 2.134402 2.413365 1.072919 0.000000 6 H 2.738344 2.141787 3.058102 1.073248 1.819834 7 C 3.532683 3.020272 3.357704 2.541823 2.847174 8 H 4.266358 3.652169 4.083215 2.781229 2.887860 9 H 3.845525 3.147577 3.124512 2.885855 2.943377 10 C 2.974016 3.046612 3.577558 2.963382 3.656822 11 H 3.243234 3.508960 4.258595 3.248990 4.041437 12 C 2.525497 2.989485 3.333921 3.500448 4.281893 13 H 2.882945 3.126353 3.108327 3.819879 4.436566 14 H 2.802562 3.655743 4.092501 4.264794 5.154710 15 H 1.072814 2.139697 3.067207 2.735913 3.794772 16 H 1.071944 2.143737 2.447129 3.403477 4.273118 6 7 8 9 10 6 H 0.000000 7 C 2.838233 0.000000 8 H 2.825038 1.072091 0.000000 9 H 3.492055 1.073727 1.823419 0.000000 10 C 3.043106 1.376529 2.136894 2.138455 0.000000 11 H 2.956445 2.100192 2.434587 3.064896 1.075485 12 C 3.780361 2.440625 3.403004 2.742100 1.382448 13 H 4.350695 2.746814 3.808712 2.614163 2.144107 14 H 4.382728 3.398808 4.268299 3.799691 2.135533 15 H 2.601994 3.800099 4.372020 4.364536 3.047037 16 H 3.800781 4.295617 5.144965 4.448909 3.640469 11 12 13 14 15 11 H 0.000000 12 C 2.087693 0.000000 13 H 3.056350 1.072808 0.000000 14 H 2.409982 1.072787 1.817867 0.000000 15 H 2.942539 2.824221 3.489941 2.851430 0.000000 16 H 4.003473 2.797576 2.911031 2.867987 1.816023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261542 -1.201905 -0.228620 2 6 0 1.489404 0.018601 0.372146 3 1 0 1.617924 0.030860 1.439664 4 6 0 1.217277 1.234470 -0.222792 5 1 0 1.399978 2.150097 0.305794 6 1 0 1.113725 1.319020 -1.287682 7 6 0 -1.284428 1.204581 0.226031 8 1 0 -1.418619 2.116202 -0.321983 9 1 0 -1.236491 1.293382 1.295006 10 6 0 -1.463245 -0.019500 -0.377692 11 1 0 -1.507543 -0.038361 -1.452098 12 6 0 -1.220945 -1.235204 0.234286 13 1 0 -1.178116 -1.320117 1.302871 14 1 0 -1.374115 -2.151816 -0.301654 15 1 0 1.154216 -1.282653 -1.292993 16 1 0 1.431415 -2.122886 0.292916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4407637 3.1095249 2.0892156 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4967619136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.589221210 A.U. after 13 cycles Convg = 0.9352D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001533367 0.003108663 -0.022417264 2 6 0.007165064 0.002694249 -0.011648899 3 1 -0.003091885 -0.001214616 0.006475534 4 6 -0.003523506 -0.003271036 -0.014759750 5 1 0.000198574 -0.000351612 -0.000150121 6 1 -0.000062032 -0.000754200 -0.001535863 7 6 -0.001547183 -0.004792854 0.021047887 8 1 0.000680336 -0.000489216 -0.002954881 9 1 0.000085591 -0.000687100 0.001265447 10 6 -0.007212615 -0.001391683 0.011112454 11 1 0.004187754 0.001069339 -0.007554255 12 6 0.002916180 0.002270769 0.017631290 13 1 -0.000667043 0.001266388 0.001850812 14 1 0.000209241 0.000376448 -0.000344367 15 1 0.000532988 0.001062177 -0.000437563 16 1 -0.001404833 0.001104284 0.002419540 ------------------------------------------------------------------- Cartesian Forces: Max 0.022417264 RMS 0.006582696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003631686 RMS 0.000939506 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.26D-03 DEPred=-1.52D-03 R= 1.48D+00 SS= 1.41D+00 RLast= 5.97D-01 DXNew= 2.4000D+00 1.7913D+00 Trust test= 1.48D+00 RLast= 5.97D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00416 0.01562 0.02040 0.02308 0.02617 Eigenvalues --- 0.03364 0.03733 0.03773 0.03908 0.04178 Eigenvalues --- 0.04280 0.04421 0.04590 0.04686 0.05055 Eigenvalues --- 0.05354 0.06209 0.06266 0.06740 0.07089 Eigenvalues --- 0.07470 0.07791 0.08134 0.09488 0.09912 Eigenvalues --- 0.10058 0.21827 0.22641 0.23155 0.23314 Eigenvalues --- 0.25584 0.26183 0.26579 0.26786 0.27377 Eigenvalues --- 0.27972 0.29202 0.30831 0.31675 0.38029 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.68496660D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.62169 -3.66693 1.04524 Iteration 1 RMS(Cart)= 0.02308282 RMS(Int)= 0.00297674 Iteration 2 RMS(Cart)= 0.00132116 RMS(Int)= 0.00115468 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00115468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115468 Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00010684 Iteration 2 RMS(Cart)= 0.00001949 RMS(Int)= 0.00011463 Iteration 3 RMS(Cart)= 0.00001588 RMS(Int)= 0.00013075 Iteration 4 RMS(Cart)= 0.00001293 RMS(Int)= 0.00014835 Iteration 5 RMS(Cart)= 0.00001053 RMS(Int)= 0.00016471 Iteration 6 RMS(Cart)= 0.00000857 RMS(Int)= 0.00017900 Iteration 7 RMS(Cart)= 0.00000698 RMS(Int)= 0.00019115 Iteration 8 RMS(Cart)= 0.00000569 RMS(Int)= 0.00020131 Iteration 9 RMS(Cart)= 0.00000463 RMS(Int)= 0.00020973 Iteration 10 RMS(Cart)= 0.00000377 RMS(Int)= 0.00021669 Iteration 11 RMS(Cart)= 0.00000307 RMS(Int)= 0.00022240 Iteration 12 RMS(Cart)= 0.00000250 RMS(Int)= 0.00022709 Iteration 13 RMS(Cart)= 0.00000204 RMS(Int)= 0.00023092 Iteration 14 RMS(Cart)= 0.00000166 RMS(Int)= 0.00023406 Iteration 15 RMS(Cart)= 0.00000135 RMS(Int)= 0.00023663 Iteration 16 RMS(Cart)= 0.00000110 RMS(Int)= 0.00023872 Iteration 17 RMS(Cart)= 0.00000090 RMS(Int)= 0.00024043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60650 -0.00147 -0.00619 0.00489 -0.00066 2.60585 R2 5.62008 -0.00320 0.04128 -0.00101 0.04043 5.66051 R3 6.12882 0.00049 0.18923 0.04332 0.23135 6.36017 R4 4.77250 -0.00363 0.00002 0.00000 0.00010 4.77259 R5 5.44798 -0.00277 -0.04773 -0.02540 -0.07350 5.37448 R6 5.29607 -0.00180 0.03962 0.01208 0.05017 5.34624 R7 2.02732 0.00125 0.00916 -0.00768 0.00325 2.03058 R8 2.02568 0.00060 0.00179 -0.00107 0.00179 2.02747 R9 2.03202 0.00015 0.00138 -0.00104 0.00450 2.03652 R10 2.60915 -0.00262 -0.01107 0.00312 -0.01051 2.59864 R11 5.70749 -0.00333 0.02675 -0.00603 0.02131 5.72880 R12 6.90160 -0.00132 0.12832 0.01146 0.13896 7.04056 R13 5.94806 -0.00258 -0.01241 -0.02954 -0.04268 5.90538 R14 5.75726 -0.00191 0.06507 0.00167 0.06633 5.82359 R15 6.63097 0.00111 0.20666 0.04147 0.24547 6.87644 R16 5.64931 -0.00282 0.00884 0.00813 0.01732 5.66663 R17 5.90795 -0.00223 -0.06634 -0.01298 -0.08080 5.82715 R18 6.34514 0.00018 0.15674 0.03105 0.18674 6.53189 R19 6.76061 0.00080 0.18434 0.03382 0.21599 6.97660 R20 6.30020 -0.00006 0.13697 0.03760 0.17457 6.47476 R21 2.02752 -0.00006 -0.00156 0.00000 -0.00096 2.02656 R22 2.02815 0.00120 0.00587 -0.00623 0.00081 2.02895 R23 4.80335 -0.00318 0.00002 0.00000 0.00009 4.80344 R24 5.25576 -0.00033 0.13997 0.01896 0.15737 5.41313 R25 5.45348 -0.00263 -0.03331 -0.02137 -0.05387 5.39961 R26 5.59998 -0.00265 0.02218 0.01128 0.03356 5.63354 R27 6.13970 0.00036 0.16655 0.04757 0.21438 6.35408 R28 5.38038 -0.00163 0.02951 0.00727 0.03551 5.41588 R29 5.36348 -0.00257 -0.03675 -0.01963 -0.05667 5.30681 R30 5.75064 -0.00202 -0.03297 -0.00790 -0.04268 5.70796 R31 2.02596 0.00045 0.00109 -0.00001 0.00264 2.02860 R32 2.02905 0.00102 0.00397 -0.00409 0.00137 2.03042 R33 2.60126 -0.00206 -0.00753 0.00370 -0.00274 2.59852 R34 2.03237 -0.00001 0.00377 -0.00292 0.00601 2.03838 R35 2.61245 -0.00228 -0.00909 0.00391 -0.00810 2.60435 R36 5.75807 -0.00229 0.01462 -0.01725 -0.00397 5.75409 R37 6.87949 -0.00111 0.12983 0.01437 0.14397 7.02346 R38 2.02731 0.00180 0.00775 -0.00787 0.00110 2.02842 R39 2.02727 0.00001 -0.00184 -0.00037 -0.00166 2.02561 R40 5.33700 -0.00269 -0.01044 -0.01945 -0.02888 5.30813 R41 5.28665 -0.00075 0.12910 0.01827 0.14687 5.43353 A1 2.05628 0.00067 0.00143 0.00155 0.00330 2.05957 A2 2.11211 -0.00006 -0.01740 0.00004 -0.01620 2.09590 A3 2.12018 -0.00033 -0.02652 0.00688 -0.02002 2.10016 A4 0.74897 0.00030 -0.00810 0.00179 -0.00521 0.74376 A5 0.75513 -0.00003 -0.01076 0.00237 -0.00773 0.74740 A6 0.69915 -0.00033 -0.02245 -0.00380 -0.02613 0.67302 A7 1.03862 0.00023 -0.01917 -0.00279 -0.02206 1.01656 A8 0.80767 -0.00024 -0.02288 0.00034 -0.02210 0.78556 A9 1.12333 0.00028 -0.00392 -0.00375 -0.00616 1.11717 A10 2.24859 0.00094 0.04885 0.00484 0.05435 2.30294 A11 0.65031 0.00054 0.00833 -0.00263 0.00612 0.65644 A12 2.02561 0.00060 0.00188 -0.00800 -0.00646 2.01915 A13 1.41053 0.00083 0.07069 0.01067 0.08104 1.49156 A14 1.42483 -0.00003 0.00151 -0.00491 -0.00368 1.42115 A15 1.44093 0.00118 0.07177 0.00453 0.07659 1.51753 A16 2.01960 -0.00011 0.02177 -0.00803 0.01419 2.03380 A17 2.05132 -0.00039 0.01026 -0.00336 0.00611 2.05743 A18 2.16397 -0.00012 -0.01381 0.00315 -0.00786 2.15610 A19 1.74637 -0.00064 -0.01094 -0.00051 -0.01159 1.73478 A20 1.86910 -0.00055 -0.01670 0.00024 -0.01727 1.85183 A21 1.92092 -0.00047 -0.01020 -0.00059 -0.01058 1.91034 A22 2.02784 0.00073 0.01645 0.00638 0.02115 2.04899 A23 1.85178 0.00166 0.05637 0.01687 0.07370 1.92548 A24 1.37741 0.00147 0.06982 0.01974 0.09058 1.46799 A25 2.23748 0.00136 0.05840 0.01573 0.07382 2.31130 A26 1.38097 0.00094 0.06502 0.01757 0.08407 1.46504 A27 1.74241 -0.00041 -0.01815 0.00395 -0.01468 1.72773 A28 1.91473 -0.00020 -0.02106 0.00552 -0.01595 1.89878 A29 0.63820 -0.00043 -0.01662 -0.00382 -0.02137 0.61683 A30 0.83633 -0.00026 -0.00931 0.00157 -0.00710 0.82923 A31 0.92596 -0.00004 -0.01264 0.00340 -0.00852 0.91744 A32 0.52273 0.00021 -0.01012 -0.00183 -0.01285 0.50989 A33 0.62445 -0.00012 -0.01415 0.00029 -0.01518 0.60927 A34 0.69267 -0.00035 -0.01633 -0.00179 -0.01936 0.67331 A35 1.05896 -0.00029 -0.02164 0.00032 -0.02155 1.03741 A36 1.18438 -0.00006 -0.02629 0.00138 -0.02515 1.15923 A37 0.70426 0.00013 -0.00358 0.00119 -0.00284 0.70141 A38 0.95126 -0.00010 -0.01694 -0.00357 -0.02187 0.92939 A39 0.92506 -0.00002 -0.00756 0.00188 -0.00503 0.92003 A40 0.85953 -0.00016 -0.01511 0.00408 -0.01011 0.84943 A41 0.70901 0.00014 -0.00641 0.00089 -0.00470 0.70431 A42 0.63492 -0.00030 -0.01704 -0.00239 -0.01958 0.61535 A43 0.95094 0.00009 -0.01675 -0.00314 -0.02054 0.93040 A44 0.74665 -0.00066 -0.02391 -0.00274 -0.02523 0.72142 A45 2.10095 -0.00011 -0.00178 0.00687 0.00787 2.10882 A46 2.11289 0.00011 -0.01830 -0.00051 -0.01678 2.09611 A47 2.02420 -0.00036 0.01074 -0.00356 0.00833 2.03252 A48 1.47907 0.00058 0.01653 0.00085 0.01733 1.49640 A49 1.43867 0.00043 0.01956 0.00609 0.02482 1.46349 A50 2.14230 0.00056 0.01323 0.00379 0.01641 2.15872 A51 2.29635 0.00009 -0.00808 -0.00408 -0.01203 2.28432 A52 1.41840 -0.00017 -0.00579 -0.00590 -0.01245 1.40595 A53 2.02439 0.00027 -0.01559 -0.00759 -0.02355 2.00085 A54 1.13131 0.00011 -0.01929 -0.00516 -0.02379 1.10752 A55 0.70250 -0.00049 -0.02021 -0.00637 -0.02631 0.67619 A56 0.65416 0.00033 -0.00578 -0.00039 -0.00571 0.64845 A57 0.75977 -0.00004 -0.01368 -0.00050 -0.01403 0.74574 A58 0.81738 -0.00049 -0.02496 -0.00501 -0.02942 0.78796 A59 0.74810 0.00021 -0.00164 -0.00033 -0.00135 0.74675 A60 1.04014 0.00000 -0.01590 -0.00538 -0.02103 1.01911 A61 0.74239 -0.00012 -0.00686 0.00215 -0.00405 0.73834 A62 0.74606 0.00019 -0.00626 0.00105 -0.00417 0.74189 A63 0.67163 -0.00033 -0.01991 -0.00223 -0.02195 0.64967 A64 0.78270 -0.00026 -0.01631 0.00063 -0.01527 0.76743 A65 1.01985 0.00013 -0.01730 -0.00226 -0.01952 1.00033 A66 2.20209 0.00088 0.05281 0.00719 0.06000 2.26209 A67 1.19229 0.00021 -0.00968 -0.00886 -0.01766 1.17463 A68 0.65164 0.00038 0.00332 -0.00104 0.00277 0.65441 A69 1.42018 0.00113 0.06825 0.00634 0.07460 1.49477 A70 1.47319 -0.00019 -0.01095 -0.00695 -0.01794 1.45525 A71 2.01537 0.00064 0.00878 0.00367 0.01257 2.02795 A72 1.36827 0.00098 0.07722 0.01139 0.08786 1.45613 A73 2.08278 0.00031 -0.01307 -0.00997 -0.02301 2.05978 A74 2.03104 -0.00059 -0.00405 -0.00124 -0.00419 2.02685 A75 2.11262 0.00001 -0.01062 0.00426 -0.00753 2.10510 A76 2.11295 0.00014 -0.00555 -0.00383 -0.00838 2.10457 A77 0.62845 -0.00035 -0.01589 -0.00343 -0.02011 0.60833 A78 0.84581 -0.00026 -0.01149 0.00132 -0.00968 0.83613 A79 0.94469 -0.00007 -0.01395 0.00195 -0.01141 0.93328 A80 1.78498 -0.00053 -0.01681 -0.00243 -0.01953 1.76544 A81 0.71878 0.00003 -0.00767 -0.00014 -0.00694 0.71184 A82 0.71757 0.00021 -0.00706 0.00066 -0.00712 0.71045 A83 0.62882 -0.00009 -0.01701 0.00056 -0.01788 0.61094 A84 0.62399 -0.00030 -0.01688 -0.00173 -0.01866 0.60533 A85 0.94763 0.00001 -0.01816 -0.00307 -0.02155 0.92608 A86 2.14504 0.00155 0.06791 0.02063 0.08855 2.23359 A87 0.95035 0.00000 -0.01868 -0.00399 -0.02404 0.92631 A88 0.69156 -0.00034 -0.01962 -0.00117 -0.02186 0.66970 A89 1.76240 -0.00055 -0.02407 0.00243 -0.02220 1.74020 A90 0.94480 -0.00006 -0.01484 0.00210 -0.01233 0.93247 A91 1.06515 -0.00033 -0.02507 0.00017 -0.02535 1.03979 A92 1.31177 0.00116 0.07344 0.02119 0.09642 1.40819 A93 1.95062 -0.00040 -0.02706 0.00243 -0.02508 1.92553 A94 0.88289 -0.00022 -0.02077 0.00378 -0.01627 0.86662 A95 1.19811 -0.00011 -0.02779 -0.00027 -0.02849 1.16962 A96 2.04777 -0.00032 0.00905 -0.00155 0.00697 2.05474 A97 2.17132 -0.00001 -0.01480 0.00173 -0.00956 2.16176 A98 1.97012 -0.00039 -0.02173 -0.00179 -0.02353 1.94659 A99 1.90679 -0.00053 -0.02490 -0.00132 -0.02698 1.87981 A100 2.01976 0.00058 0.01725 0.00655 0.02235 2.04211 A101 1.29535 0.00150 0.07702 0.02499 0.10371 1.39906 A102 1.77894 0.00179 0.06652 0.01947 0.08662 1.86556 A103 0.52121 0.00033 -0.00538 -0.00435 -0.01084 0.51036 A104 0.76952 -0.00072 -0.02920 -0.00408 -0.03160 0.73792 A105 0.68290 -0.00036 -0.01719 -0.00524 -0.02224 0.66066 A106 2.10695 0.00079 0.01995 0.00709 0.02630 2.13325 A107 0.75176 0.00033 -0.00366 0.00007 -0.00300 0.74876 A108 0.75619 0.00005 -0.01479 0.00044 -0.01432 0.74187 A109 1.19817 -0.00003 -0.03029 -0.00645 -0.03609 1.16208 A110 2.24807 0.00035 0.00406 -0.00141 0.00254 2.25061 A111 1.03070 0.00015 -0.01621 -0.00469 -0.02059 1.01011 A112 0.80322 -0.00042 -0.02568 -0.00321 -0.02840 0.77482 A113 2.11476 -0.00010 -0.02853 0.00310 -0.02371 2.09105 A114 2.10040 -0.00002 -0.01230 0.01052 0.00167 2.10206 A115 2.02159 -0.00028 0.02986 -0.01127 0.01985 2.04144 A116 2.09873 0.00027 -0.02283 -0.01215 -0.03559 2.06314 A117 1.48686 -0.00032 -0.01401 -0.00901 -0.02365 1.46321 A118 1.40561 0.00054 0.02631 0.00903 0.03411 1.43971 A119 1.44519 0.00076 0.02947 0.00152 0.03062 1.47582 A120 0.65780 0.00051 -0.00124 -0.00302 -0.00400 0.65380 D1 1.47687 0.00189 0.08386 0.01986 0.10377 1.58064 D2 -1.35232 0.00092 0.01736 -0.00458 0.01435 -1.33797 D3 -0.36532 0.00027 0.00309 -0.00297 -0.00128 -0.36660 D4 -0.60309 0.00041 0.01697 -0.00007 0.01652 -0.58657 D5 -0.05354 0.00053 0.00380 -0.00197 -0.00041 -0.05395 D6 -3.10988 0.00226 0.07627 0.01447 0.09133 -3.01855 D7 0.34412 0.00130 0.00978 -0.00997 0.00191 0.34603 D8 1.33112 0.00065 -0.00449 -0.00835 -0.01373 1.31739 D9 1.09335 0.00078 0.00939 -0.00545 0.00407 1.09742 D10 1.64290 0.00091 -0.00379 -0.00735 -0.01286 1.63004 D11 -0.24586 0.00006 0.00298 0.00843 0.01202 -0.23384 D12 -3.07505 -0.00091 -0.06351 -0.01601 -0.07740 3.13074 D13 -2.08805 -0.00156 -0.07778 -0.01439 -0.09303 -2.18108 D14 -2.32582 -0.00143 -0.06391 -0.01150 -0.07523 -2.40105 D15 -1.77627 -0.00130 -0.07708 -0.01340 -0.09216 -1.86843 D16 1.23231 -0.00026 -0.00943 0.00657 -0.00232 1.22999 D17 2.12770 -0.00049 -0.02621 0.00234 -0.02392 2.10378 D18 2.57100 -0.00001 -0.01775 0.00020 -0.01781 2.55319 D19 1.67480 -0.00020 -0.02115 0.00334 -0.01899 1.65581 D20 2.20549 0.00043 0.01454 0.00008 0.01481 2.22030 D21 3.10088 0.00021 -0.00224 -0.00414 -0.00679 3.09409 D22 -2.73900 0.00068 0.00622 -0.00628 -0.00069 -2.73969 D23 2.64798 0.00049 0.00282 -0.00315 -0.00186 2.64612 D24 2.06009 0.00000 -0.00291 0.00549 0.00408 2.06417 D25 1.84151 -0.00021 -0.01833 0.00449 -0.01349 1.82802 D26 2.61585 0.00033 0.00524 0.00302 0.00957 2.62542 D27 -1.85852 0.00015 0.02755 -0.00077 0.02716 -1.83136 D28 2.62027 0.00038 0.01519 0.01395 0.02879 2.64906 D29 -1.90555 -0.00053 -0.01268 0.00184 -0.00826 -1.91381 D30 3.12085 0.00013 0.01417 0.00257 0.01644 3.13728 D31 -0.35178 -0.00118 0.00650 0.01189 0.01592 -0.33587 D32 0.28784 -0.00064 -0.05125 -0.01999 -0.07017 0.21768 D33 3.09840 -0.00195 -0.05892 -0.01067 -0.07069 3.02771 D34 2.12682 0.00099 0.02724 0.00378 0.03195 2.15876 D35 -1.34581 -0.00032 0.01957 0.01309 0.03143 -1.31438 D36 1.81141 0.00059 0.01984 0.00522 0.02786 1.83927 D37 -1.66122 -0.00071 0.01217 0.01454 0.02735 -1.63388 D38 -2.66188 -0.00048 0.00450 0.00086 0.00705 -2.65482 D39 -1.67760 0.00008 0.01773 -0.00263 0.01630 -1.66130 D40 -2.18890 -0.00035 -0.01106 -0.00221 -0.01371 -2.20261 D41 -1.20462 0.00021 0.00218 -0.00571 -0.00447 -1.20909 D42 -3.11182 -0.00016 0.00711 0.00296 0.01056 -3.10126 D43 -2.12754 0.00040 0.02034 -0.00054 0.01980 -2.10774 D44 2.73114 -0.00076 -0.00458 0.00556 0.00185 2.73298 D45 -2.56777 -0.00020 0.00865 0.00206 0.01109 -2.55668 D46 0.87841 0.00027 0.02433 0.00112 0.02604 0.90445 D47 2.29173 -0.00036 0.00223 0.00746 0.01029 2.30202 D48 3.13254 0.00007 0.00347 -0.00077 0.00257 3.13511 D49 1.73419 0.00057 0.01415 -0.00316 0.01083 1.74502 D50 -3.13567 -0.00006 -0.00795 0.00318 -0.00492 -3.14060 D51 -2.29487 0.00038 -0.00671 -0.00505 -0.01264 -2.30751 D52 3.12767 0.00001 -0.00272 0.00226 -0.00025 3.12742 D53 -1.74219 -0.00062 -0.02482 0.00859 -0.01600 -1.75820 D54 -0.90139 -0.00019 -0.02358 0.00036 -0.02372 -0.92511 D55 2.09201 0.00020 0.00441 0.01074 0.01465 2.10666 D56 1.67842 -0.00015 -0.01059 0.00120 -0.01043 1.66799 D57 2.66117 0.00044 -0.00212 -0.00384 -0.00678 2.65440 D58 2.53049 0.00010 0.00432 0.01046 0.01380 2.54430 D59 2.11690 -0.00025 -0.01068 0.00092 -0.01128 2.10563 D60 3.09966 0.00034 -0.00221 -0.00412 -0.00762 3.09203 D61 2.36056 0.00012 0.01144 0.01312 0.02391 2.38447 D62 1.94697 -0.00023 -0.00357 0.00358 -0.00117 1.94580 D63 2.92972 0.00036 0.00491 -0.00146 0.00248 2.93220 D64 2.96807 0.00053 0.00866 0.01084 0.01809 2.98616 D65 2.55448 0.00018 -0.00634 0.00130 -0.00699 2.54749 D66 -2.74595 0.00077 0.00214 -0.00374 -0.00334 -2.74929 D67 1.60168 0.00053 0.02176 0.01825 0.04133 1.64301 D68 1.18809 0.00018 0.00676 0.00871 0.01625 1.20434 D69 2.17084 0.00077 0.01523 0.00367 0.01990 2.19075 D70 0.98518 -0.00017 -0.01829 0.00683 -0.01254 0.97264 D71 -2.07490 0.00007 0.00206 -0.00504 -0.00416 -2.07906 D72 -2.63447 -0.00023 -0.00350 -0.00318 -0.00749 -2.64196 D73 -1.84687 0.00017 0.01351 -0.00275 0.01053 -1.83634 D74 -2.58216 -0.00063 -0.02780 -0.01053 -0.03915 -2.62131 D75 1.82409 0.00014 -0.00777 -0.00196 -0.01005 1.81404 D76 2.08134 -0.00020 0.00518 -0.00018 0.00531 2.08664 D77 -1.81833 0.00013 0.03104 -0.00611 0.02578 -1.79255 D78 2.60407 0.00058 0.01533 0.01290 0.02642 2.63049 D79 1.84893 -0.00024 -0.00454 -0.00047 -0.00537 1.84356 D80 2.63921 0.00032 0.00303 -0.00146 0.00194 2.64115 D81 1.89292 0.00064 0.01373 -0.00131 0.00981 1.90273 D82 -0.08322 0.00010 0.00568 0.00425 0.01102 -0.07219 D83 1.97726 -0.00013 0.01610 0.00148 0.01839 1.99565 D84 -2.53508 -0.00018 -0.01701 -0.00566 -0.02184 -2.55692 D85 -1.63195 -0.00049 -0.03208 -0.01288 -0.04599 -1.67794 D86 -2.07586 -0.00042 -0.01977 -0.00732 -0.02683 -2.10269 D87 -2.97716 -0.00069 -0.02393 -0.00394 -0.02665 -3.00381 D88 -2.37289 -0.00013 -0.02023 -0.00925 -0.02908 -2.40197 D89 -3.11766 -0.00025 0.00712 0.00403 0.01218 -3.10548 D90 -2.21453 -0.00056 -0.00795 -0.00319 -0.01197 -2.22650 D91 -2.65844 -0.00049 0.00436 0.00236 0.00719 -2.65124 D92 2.72345 -0.00076 0.00020 0.00575 0.00737 2.73082 D93 -2.95546 -0.00020 0.00390 0.00044 0.00494 -2.95052 D94 -2.14067 0.00018 0.00678 0.00390 0.01210 -2.12858 D95 -1.23754 -0.00013 -0.00828 -0.00332 -0.01206 -1.24959 D96 -1.68145 -0.00006 0.00402 0.00223 0.00711 -1.67434 D97 -2.58275 -0.00033 -0.00014 0.00561 0.00728 -2.57547 D98 -1.97848 0.00024 0.00356 0.00030 0.00486 -1.97362 D99 -2.62071 -0.00058 -0.02705 -0.00671 -0.03174 -2.65245 D100 1.85963 -0.00016 -0.02831 0.00117 -0.02789 1.83174 D101 -2.08550 0.00026 -0.00393 0.00139 -0.00325 -2.08875 D102 -2.64015 -0.00020 -0.00003 0.00103 0.00004 -2.64012 D103 -1.86041 0.00020 0.00073 0.00390 0.00464 -1.85577 D104 -1.96056 0.00005 -0.02566 -0.00228 -0.02917 -1.98973 D105 0.36324 -0.00024 -0.00092 0.00277 0.00323 0.36647 D106 -1.41456 -0.00206 -0.08709 -0.02403 -0.11124 -1.52580 D107 1.39721 -0.00105 -0.02528 0.00144 -0.02532 1.37189 D108 0.04177 -0.00058 -0.00365 0.00413 0.00307 0.04484 D109 0.59725 -0.00034 -0.01361 -0.00087 -0.01436 0.58289 D110 2.02692 0.00163 0.08717 0.01556 0.10428 2.13120 D111 0.24912 -0.00019 0.00100 -0.01124 -0.01019 0.23893 D112 3.06089 0.00082 0.06281 0.01423 0.07572 3.13661 D113 1.70545 0.00128 0.08444 0.01692 0.10411 1.80956 D114 2.26093 0.00153 0.07448 0.01192 0.08668 2.34761 D115 -1.36920 -0.00051 0.01052 0.01154 0.02293 -1.34627 D116 3.13618 -0.00232 -0.07566 -0.01526 -0.09154 3.04465 D117 -0.33523 -0.00132 -0.01385 0.01022 -0.00562 -0.34085 D118 -1.69067 -0.00085 0.00779 0.01291 0.02277 -1.66790 D119 -1.13520 -0.00061 -0.00217 0.00790 0.00534 -1.12985 D120 1.38734 0.00034 -0.02497 -0.01368 -0.03750 1.34984 D121 -2.09031 -0.00112 -0.03260 -0.00751 -0.04130 -2.13161 D122 1.70583 0.00064 -0.02085 -0.01465 -0.03642 1.66942 D123 -1.77182 -0.00083 -0.02847 -0.00848 -0.04022 -1.81203 D124 0.34605 0.00117 -0.00196 -0.01041 -0.01015 0.33590 D125 -3.13160 -0.00030 -0.00959 -0.00425 -0.01395 3.13764 D126 -3.12061 0.00201 0.05826 0.01334 0.07264 -3.04797 D127 -0.31508 0.00054 0.05064 0.01950 0.06884 -0.24624 D128 -1.00104 0.00016 0.02043 -0.00558 0.01619 -0.98485 D129 3.07682 -0.00039 -0.01234 0.00753 -0.00419 3.07262 Item Value Threshold Converged? Maximum Force 0.003397 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.188810 0.001800 NO RMS Displacement 0.023897 0.001200 NO Predicted change in Energy=-7.987734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418961 -3.684980 1.133742 2 6 0 1.135386 -2.337590 1.208861 3 1 0 0.122250 -2.024333 1.016985 4 6 0 2.100895 -1.359809 1.261349 5 1 0 1.831002 -0.323315 1.315250 6 1 0 3.103945 -1.608657 1.552460 7 6 0 2.680658 -1.370826 -1.213494 8 1 0 3.478463 -0.655445 -1.149368 9 1 0 1.732142 -0.993092 -1.548275 10 6 0 2.950175 -2.718670 -1.252494 11 1 0 3.946808 -3.038926 -0.992347 12 6 0 1.979433 -3.693948 -1.328813 13 1 0 0.993121 -3.439726 -1.667531 14 1 0 2.251955 -4.730171 -1.359761 15 1 0 2.386240 -4.049086 1.427729 16 1 0 0.624197 -4.405144 1.105293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378956 0.000000 3 H 2.110176 1.077679 0.000000 4 C 2.426466 1.375142 2.101510 0.000000 5 H 3.391683 2.133660 2.429456 1.072412 0.000000 6 H 2.706587 2.127117 3.057782 1.073676 1.824488 7 C 3.529406 3.031551 3.456525 2.541869 2.865963 8 H 4.316506 3.725703 4.222690 2.864504 2.983082 9 H 3.812815 3.124994 3.199339 2.857350 2.942473 10 C 2.995412 3.081712 3.691856 2.981139 3.685591 11 H 3.365657 3.638857 4.437799 3.362436 4.144416 12 C 2.525547 2.998652 3.426297 3.488825 4.286522 13 H 2.844050 3.083597 3.157274 3.759197 4.394433 14 H 2.829109 3.683611 4.184032 4.272280 5.172356 15 H 1.074537 2.131140 3.064961 2.709486 3.768596 16 H 1.072891 2.132328 2.434751 3.388076 4.261665 6 7 8 9 10 6 H 0.000000 7 C 2.808244 0.000000 8 H 2.889421 1.073487 0.000000 9 H 3.446059 1.074451 1.822847 0.000000 10 C 3.020520 1.375079 2.132281 2.132770 0.000000 11 H 3.038442 2.105849 2.434130 3.065818 1.078665 12 C 3.730241 2.429385 3.392904 2.721018 1.378163 13 H 4.263418 2.708187 3.767976 2.558591 2.126556 14 H 4.353248 3.389746 4.260515 3.777764 2.131937 15 H 2.546832 3.773038 4.398998 4.315500 3.044935 16 H 3.764233 4.337383 5.224038 4.462182 3.716656 11 12 13 14 15 11 H 0.000000 12 C 2.100673 0.000000 13 H 3.056270 1.073393 0.000000 14 H 2.422361 1.071907 1.828834 0.000000 15 H 3.051649 2.808939 3.448585 2.872631 0.000000 16 H 4.160095 2.875298 2.959171 2.971822 1.826345 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282193 -1.178798 -0.235785 2 6 0 1.506791 0.044757 0.359183 3 1 0 1.749157 0.057686 1.409175 4 6 0 1.196007 1.246136 -0.233371 5 1 0 1.386078 2.173179 0.271140 6 1 0 1.050468 1.300805 -1.295731 7 6 0 -1.301712 1.179140 0.233545 8 1 0 -1.542390 2.084789 -0.290143 9 1 0 -1.214108 1.259028 1.301435 10 6 0 -1.487622 -0.045525 -0.363510 11 1 0 -1.661105 -0.063752 -1.427977 12 6 0 -1.196450 -1.247942 0.243734 13 1 0 -1.101036 -1.297043 1.311750 14 1 0 -1.366577 -2.172058 -0.272065 15 1 0 1.150136 -1.244073 -1.300176 16 1 0 1.554133 -2.085171 0.269816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4887008 3.0647827 2.0759150 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3021364978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.592311521 A.U. after 12 cycles Convg = 0.7824D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002408020 0.002928521 -0.018068772 2 6 0.001396828 0.001700455 -0.006971048 3 1 0.000349719 -0.001127673 0.002714576 4 6 0.001997665 -0.000958232 -0.015879570 5 1 0.000385053 -0.000100680 0.000058269 6 1 -0.000163831 0.001055540 -0.001948988 7 6 -0.001808967 -0.001927166 0.016278516 8 1 -0.000834949 -0.000372347 0.000450735 9 1 0.000316349 -0.000557722 0.002835591 10 6 -0.000562965 -0.001077095 0.007588998 11 1 -0.000244198 0.001340867 -0.004195756 12 6 -0.001546840 0.001791927 0.018732188 13 1 -0.000562023 -0.001673986 0.002199800 14 1 -0.001018027 -0.000292332 -0.000664195 15 1 -0.001157203 -0.000215765 -0.002380716 16 1 0.001045370 -0.000514312 -0.000749629 ------------------------------------------------------------------- Cartesian Forces: Max 0.018732188 RMS 0.005401037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003673953 RMS 0.000742927 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.09D-03 DEPred=-7.99D-04 R= 3.87D+00 SS= 1.41D+00 RLast= 8.26D-01 DXNew= 3.0125D+00 2.4766D+00 Trust test= 3.87D+00 RLast= 8.26D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00389 0.01425 0.01520 0.02003 0.02390 Eigenvalues --- 0.03284 0.03335 0.03728 0.03827 0.04184 Eigenvalues --- 0.04300 0.04487 0.04571 0.04655 0.05086 Eigenvalues --- 0.05414 0.06260 0.06348 0.06731 0.06982 Eigenvalues --- 0.07436 0.07744 0.08080 0.09401 0.10009 Eigenvalues --- 0.10087 0.20866 0.22111 0.22684 0.22812 Eigenvalues --- 0.25817 0.26243 0.26557 0.26640 0.27299 Eigenvalues --- 0.27856 0.29101 0.30497 0.31536 0.35864 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.57929354D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.06032 -2.95072 2.47803 -0.58764 Iteration 1 RMS(Cart)= 0.01014614 RMS(Int)= 0.00053349 Iteration 2 RMS(Cart)= 0.00010234 RMS(Int)= 0.00051122 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00051122 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00001606 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00001723 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00001964 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00002228 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.00002475 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.00002691 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00002875 Iteration 8 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60585 0.00001 0.00005 -0.00350 -0.00320 2.60264 R2 5.66051 -0.00210 -0.01937 0.00919 -0.00994 5.65057 R3 6.36017 -0.00032 0.07150 0.02267 0.09384 6.45401 R4 4.77259 -0.00367 0.00010 0.00000 -0.00004 4.77255 R5 5.37448 -0.00293 -0.03709 -0.01687 -0.05444 5.32004 R6 5.34624 -0.00200 0.01711 0.00801 0.02556 5.37180 R7 2.03058 0.00035 -0.00160 -0.00122 -0.00327 2.02731 R8 2.02747 0.00076 0.00024 -0.00122 -0.00114 2.02633 R9 2.03652 -0.00053 0.00382 -0.00717 -0.00336 2.03316 R10 2.59864 0.00012 -0.00820 0.00067 -0.00631 2.59233 R11 5.72880 -0.00204 -0.02784 0.00592 -0.02185 5.70695 R12 7.04056 -0.00083 0.00924 0.00530 0.01458 7.05514 R13 5.90538 -0.00195 -0.06196 -0.01518 -0.07677 5.82862 R14 5.82359 -0.00093 -0.01697 0.01157 -0.00404 5.81956 R15 6.87644 0.00045 0.06854 0.02167 0.09061 6.96705 R16 5.66663 -0.00211 0.00431 -0.00052 0.00376 5.67039 R17 5.82715 -0.00138 -0.03908 -0.01195 -0.05077 5.77638 R18 6.53189 -0.00038 0.04996 0.01388 0.06374 6.59563 R19 6.97660 0.00034 0.05407 0.01673 0.07144 7.04804 R20 6.47476 -0.00078 0.07157 0.00651 0.07707 6.55183 R21 2.02656 0.00029 -0.00037 -0.00117 -0.00173 2.02483 R22 2.02895 0.00054 -0.00229 0.00021 -0.00205 2.02690 R23 4.80344 -0.00323 0.00007 0.00000 -0.00011 4.80333 R24 5.41313 -0.00199 0.04273 0.00172 0.04479 5.45792 R25 5.39961 -0.00287 -0.02791 -0.02049 -0.04901 5.35060 R26 5.63354 -0.00191 0.01035 0.00220 0.01254 5.64607 R27 6.35408 -0.00043 0.09028 0.01371 0.10269 6.45677 R28 5.41588 -0.00185 0.01111 0.00490 0.01659 5.43247 R29 5.30681 -0.00265 -0.02977 -0.01430 -0.04443 5.26238 R30 5.70796 -0.00136 -0.02609 -0.00817 -0.03381 5.67414 R31 2.02860 0.00032 0.00133 -0.00333 -0.00233 2.02627 R32 2.03042 0.00046 -0.00091 -0.00180 -0.00288 2.02754 R33 2.59852 -0.00033 -0.00160 -0.00360 -0.00520 2.59332 R34 2.03838 -0.00102 0.00391 -0.00827 -0.00401 2.03438 R35 2.60435 0.00027 -0.00676 0.00083 -0.00467 2.59968 R36 5.75409 -0.00164 -0.04404 -0.00505 -0.04847 5.70562 R37 7.02346 -0.00064 0.01348 0.00816 0.02140 7.04486 R38 2.02842 0.00105 -0.00275 0.00135 -0.00132 2.02710 R39 2.02561 0.00050 -0.00069 -0.00013 -0.00088 2.02473 R40 5.30813 -0.00309 -0.02054 -0.01646 -0.03750 5.27062 R41 5.43353 -0.00234 0.04050 0.00086 0.04106 5.47459 A1 2.05957 0.00076 0.00048 -0.00015 0.00011 2.05968 A2 2.09590 0.00029 -0.00526 0.00489 -0.00057 2.09533 A3 2.10016 0.00010 0.00001 0.00380 0.00382 2.10397 A4 0.74376 0.00069 0.00171 0.00254 0.00381 0.74757 A5 0.74740 0.00041 0.00263 -0.00174 0.00038 0.74777 A6 0.67302 -0.00005 -0.00743 -0.00356 -0.01125 0.66177 A7 1.01656 0.00041 -0.00600 -0.00081 -0.00706 1.00950 A8 0.78556 0.00019 -0.00254 -0.00318 -0.00607 0.77949 A9 1.11717 0.00035 -0.00579 -0.00358 -0.00979 1.10738 A10 2.30294 0.00029 0.01472 -0.00351 0.01061 2.31355 A11 0.65644 0.00039 0.00047 -0.00036 -0.00006 0.65638 A12 2.01915 0.00047 -0.00747 -0.00723 -0.01455 2.00460 A13 1.49156 0.00004 0.02445 -0.00092 0.02338 1.51494 A14 1.42115 -0.00011 -0.00372 -0.00893 -0.01259 1.40856 A15 1.51753 0.00010 0.01739 -0.00030 0.01692 1.53444 A16 2.03380 -0.00074 -0.00005 -0.00624 -0.00573 2.02807 A17 2.05743 -0.00007 -0.00176 0.00045 -0.00258 2.05485 A18 2.15610 -0.00026 0.00446 -0.00215 0.00033 2.15644 A19 1.73478 -0.00044 -0.00042 -0.00161 -0.00226 1.73252 A20 1.85183 -0.00037 -0.00072 -0.00114 -0.00185 1.84999 A21 1.91034 -0.00032 0.00053 -0.00014 0.00013 1.91047 A22 2.04899 0.00033 0.01155 0.00246 0.01253 2.06152 A23 1.92548 0.00092 0.03591 0.00508 0.04098 1.96646 A24 1.46799 0.00087 0.04086 0.00665 0.04744 1.51543 A25 2.31130 0.00074 0.03649 0.00357 0.03997 2.35127 A26 1.46504 0.00059 0.03775 0.00545 0.04239 1.50743 A27 1.72773 -0.00026 0.00967 -0.00365 0.00596 1.73369 A28 1.89878 0.00004 0.01075 -0.00007 0.01085 1.90963 A29 0.61683 -0.00024 -0.00666 -0.00366 -0.01024 0.60658 A30 0.82923 0.00027 0.00130 -0.00169 -0.00083 0.82840 A31 0.91744 0.00057 0.00191 0.00201 0.00360 0.92104 A32 0.50989 0.00010 -0.00232 -0.00158 -0.00363 0.50625 A33 0.60927 0.00007 -0.00113 -0.00134 -0.00188 0.60739 A34 0.67331 -0.00010 -0.00397 -0.00228 -0.00599 0.66732 A35 1.03741 0.00025 -0.00197 -0.00193 -0.00396 1.03345 A36 1.15923 0.00054 -0.00262 0.00130 -0.00124 1.15799 A37 0.70141 0.00022 0.00301 -0.00012 0.00316 0.70457 A38 0.92939 -0.00008 -0.00532 -0.00310 -0.00822 0.92116 A39 0.92003 0.00037 0.00191 -0.00016 0.00138 0.92141 A40 0.84943 0.00052 0.00093 0.00323 0.00388 0.85330 A41 0.70431 0.00046 0.00136 0.00220 0.00326 0.70757 A42 0.61535 -0.00009 -0.00497 -0.00251 -0.00755 0.60780 A43 0.93040 0.00018 -0.00551 -0.00096 -0.00636 0.92405 A44 0.72142 0.00002 -0.00716 -0.00227 -0.00997 0.71145 A45 2.10882 -0.00017 0.01252 -0.00415 0.00692 2.11574 A46 2.09611 0.00033 -0.00366 0.00674 0.00183 2.09793 A47 2.03252 -0.00048 0.00050 -0.00191 -0.00202 2.03051 A48 1.49640 0.00036 0.00230 0.00299 0.00555 1.50194 A49 1.46349 0.00034 0.01018 0.00149 0.01222 1.47571 A50 2.15872 0.00065 0.00519 0.00204 0.00761 2.16632 A51 2.28432 0.00033 -0.00856 0.00027 -0.00813 2.27619 A52 1.40595 -0.00011 -0.00758 -0.00754 -0.01514 1.39081 A53 2.00085 0.00033 -0.01229 -0.00646 -0.01895 1.98190 A54 1.10752 0.00036 -0.01046 -0.00250 -0.01327 1.09425 A55 0.67619 -0.00021 -0.01201 -0.00370 -0.01582 0.66037 A56 0.64845 0.00035 -0.00130 0.00010 -0.00132 0.64713 A57 0.74574 0.00027 -0.00317 -0.00119 -0.00430 0.74144 A58 0.78796 -0.00003 -0.01066 -0.00274 -0.01356 0.77440 A59 0.74675 0.00036 -0.00075 0.00061 -0.00029 0.74647 A60 1.01911 0.00009 -0.01006 -0.00211 -0.01227 1.00684 A61 0.73834 0.00031 0.00318 -0.00174 0.00095 0.73929 A62 0.74189 0.00050 0.00176 0.00188 0.00325 0.74514 A63 0.64967 0.00000 -0.00510 -0.00247 -0.00783 0.64184 A64 0.76743 0.00015 -0.00070 -0.00285 -0.00386 0.76357 A65 1.00033 0.00032 -0.00465 -0.00059 -0.00547 0.99486 A66 2.26209 0.00045 0.01694 -0.00106 0.01550 2.27759 A67 1.17463 0.00007 -0.01214 -0.00799 -0.02025 1.15438 A68 0.65441 0.00032 0.00059 -0.00007 0.00027 0.65467 A69 1.49477 0.00029 0.01755 0.00178 0.01925 1.51402 A70 1.45525 -0.00017 -0.00833 -0.01048 -0.01881 1.43644 A71 2.02795 0.00068 0.00419 0.00111 0.00515 2.03310 A72 1.45613 0.00022 0.02668 0.00043 0.02724 1.48337 A73 2.05978 0.00023 -0.01228 -0.00985 -0.02228 2.03750 A74 2.02685 -0.00037 -0.00119 -0.00096 -0.00204 2.02481 A75 2.10510 -0.00001 0.00192 0.00118 0.00344 2.10853 A76 2.10457 0.00008 -0.00569 0.00207 -0.00367 2.10090 A77 0.60833 -0.00013 -0.00595 -0.00319 -0.00906 0.59928 A78 0.83613 0.00028 0.00055 -0.00190 -0.00174 0.83439 A79 0.93328 0.00045 0.00061 0.00099 0.00128 0.93456 A80 1.76544 -0.00034 -0.00369 -0.00298 -0.00684 1.75861 A81 0.71184 0.00032 0.00042 0.00125 0.00130 0.71315 A82 0.71045 0.00028 0.00187 -0.00021 0.00206 0.71251 A83 0.61094 0.00019 -0.00181 -0.00079 -0.00197 0.60896 A84 0.60533 -0.00003 -0.00406 -0.00216 -0.00633 0.59900 A85 0.92608 0.00013 -0.00524 -0.00122 -0.00649 0.91958 A86 2.23359 0.00102 0.04457 0.00736 0.05187 2.28546 A87 0.92631 0.00003 -0.00582 -0.00271 -0.00820 0.91811 A88 0.66970 0.00005 -0.00446 -0.00138 -0.00567 0.66403 A89 1.74020 -0.00039 0.00682 -0.00486 0.00192 1.74212 A90 0.93247 0.00042 0.00032 0.00018 0.00021 0.93269 A91 1.03979 0.00032 -0.00318 -0.00154 -0.00469 1.03510 A92 1.40819 0.00086 0.04435 0.00861 0.05224 1.46042 A93 1.92553 -0.00023 0.00666 -0.00221 0.00457 1.93011 A94 0.86662 0.00048 -0.00047 0.00323 0.00248 0.86909 A95 1.16962 0.00047 -0.00422 0.00072 -0.00336 1.16627 A96 2.05474 -0.00006 0.00055 0.00098 0.00011 2.05485 A97 2.16176 -0.00019 0.00293 -0.00335 -0.00255 2.15921 A98 1.94659 -0.00018 -0.00341 -0.00080 -0.00439 1.94220 A99 1.87981 -0.00021 -0.00455 -0.00192 -0.00650 1.87331 A100 2.04211 0.00027 0.01251 0.00337 0.01405 2.05616 A101 1.39906 0.00104 0.04844 0.01034 0.05837 1.45743 A102 1.86556 0.00103 0.04209 0.00768 0.04977 1.91533 A103 0.51036 0.00006 -0.00306 -0.00245 -0.00498 0.50539 A104 0.73792 0.00001 -0.00949 -0.00308 -0.01308 0.72484 A105 0.66066 -0.00006 -0.01012 -0.00271 -0.01293 0.64773 A106 2.13325 0.00082 0.00959 0.00381 0.01367 2.14692 A107 0.74876 0.00048 -0.00061 0.00125 0.00053 0.74929 A108 0.74187 0.00046 -0.00284 0.00002 -0.00270 0.73916 A109 1.16208 0.00029 -0.01461 -0.00407 -0.01920 1.14288 A110 2.25061 0.00052 -0.00365 0.00204 -0.00156 2.24905 A111 1.01011 0.00028 -0.00908 -0.00100 -0.01022 0.99989 A112 0.77482 0.00020 -0.00963 -0.00091 -0.01077 0.76406 A113 2.09105 0.00056 -0.00376 0.00877 0.00379 2.09484 A114 2.10206 -0.00005 0.01382 -0.00283 0.00916 2.11122 A115 2.04144 -0.00088 -0.00109 -0.00560 -0.00706 2.03438 A116 2.06314 0.00025 -0.01793 -0.00895 -0.02688 2.03627 A117 1.46321 -0.00027 -0.01246 -0.00971 -0.02231 1.44090 A118 1.43971 0.00038 0.01398 0.00246 0.01694 1.45665 A119 1.47582 0.00032 0.00585 0.00295 0.00919 1.48501 A120 0.65380 0.00037 -0.00203 -0.00084 -0.00283 0.65097 D1 1.58064 0.00077 0.04580 0.00775 0.05334 1.63398 D2 -1.33797 0.00069 -0.01484 0.00336 -0.01219 -1.35015 D3 -0.36660 -0.00021 -0.00574 0.00031 -0.00495 -0.37156 D4 -0.58657 -0.00011 -0.00010 0.00161 0.00161 -0.58497 D5 -0.05395 -0.00007 -0.00303 -0.00030 -0.00264 -0.05659 D6 -3.01855 0.00128 0.03803 -0.00104 0.03671 -2.98184 D7 0.34603 0.00120 -0.02261 -0.00543 -0.02882 0.31720 D8 1.31739 0.00031 -0.01351 -0.00848 -0.02159 1.29580 D9 1.09742 0.00041 -0.00787 -0.00718 -0.01503 1.08239 D10 1.63004 0.00045 -0.01080 -0.00909 -0.01927 1.61077 D11 -0.23384 0.00000 0.02275 0.00563 0.02762 -0.20622 D12 3.13074 -0.00008 -0.03789 0.00124 -0.03791 3.09283 D13 -2.18108 -0.00098 -0.02879 -0.00181 -0.03068 -2.21176 D14 -2.40105 -0.00087 -0.02315 -0.00051 -0.02412 -2.42517 D15 -1.86843 -0.00083 -0.02608 -0.00243 -0.02836 -1.89679 D16 1.22999 0.00039 0.00384 0.00235 0.00621 1.23620 D17 2.10378 0.00002 -0.00393 0.00061 -0.00335 2.10043 D18 2.55319 0.00009 -0.00375 0.00016 -0.00365 2.54953 D19 1.65581 0.00016 -0.00441 -0.00007 -0.00421 1.65160 D20 2.22030 0.00038 0.00225 0.00133 0.00369 2.22399 D21 3.09409 0.00001 -0.00551 -0.00040 -0.00587 3.08822 D22 -2.73969 0.00008 -0.00533 -0.00086 -0.00617 -2.74586 D23 2.64612 0.00014 -0.00599 -0.00108 -0.00673 2.63939 D24 2.06417 0.00029 0.00855 0.00171 0.01005 2.07422 D25 1.82802 0.00025 0.00139 0.00267 0.00413 1.83215 D26 2.62542 0.00051 0.00689 0.00245 0.00902 2.63443 D27 -1.83136 -0.00022 0.01041 -0.00532 0.00480 -1.82656 D28 2.64906 0.00060 0.01901 0.00513 0.02394 2.67300 D29 -1.91381 0.00019 0.00054 0.00099 0.00106 -1.91275 D30 3.13728 -0.00001 0.00828 0.00201 0.01038 -3.13553 D31 -0.33587 -0.00120 0.02985 0.00409 0.03470 -0.30117 D32 0.21768 -0.00004 -0.04978 -0.00213 -0.05359 0.16408 D33 3.02771 -0.00124 -0.02821 -0.00005 -0.02927 2.99844 D34 2.15876 0.00095 0.00438 0.00394 0.00810 2.16687 D35 -1.31438 -0.00024 0.02594 0.00603 0.03242 -1.28196 D36 1.83927 0.00080 0.00371 0.00519 0.00803 1.84730 D37 -1.63388 -0.00039 0.02527 0.00728 0.03235 -1.60153 D38 -2.65482 -0.00016 0.00599 -0.00006 0.00553 -2.64929 D39 -1.66130 -0.00013 0.00397 -0.00029 0.00345 -1.65785 D40 -2.20261 -0.00044 -0.00354 -0.00263 -0.00627 -2.20888 D41 -1.20909 -0.00041 -0.00555 -0.00286 -0.00835 -1.21744 D42 -3.10126 -0.00001 0.00604 -0.00027 0.00567 -3.09558 D43 -2.10774 0.00002 0.00403 -0.00050 0.00360 -2.10414 D44 2.73298 -0.00014 0.00531 -0.00006 0.00517 2.73816 D45 -2.55668 -0.00011 0.00329 -0.00029 0.00310 -2.55359 D46 0.90445 -0.00013 0.01082 -0.00089 0.00976 0.91422 D47 2.30202 0.00017 0.00709 0.00396 0.01098 2.31300 D48 3.13511 -0.00002 0.00071 0.00003 0.00090 3.13600 D49 1.74502 -0.00016 0.00438 -0.00318 0.00113 1.74615 D50 -3.14060 0.00013 0.00064 0.00166 0.00234 -3.13825 D51 -2.30751 -0.00006 -0.00574 -0.00226 -0.00774 -2.31525 D52 3.12742 0.00011 0.00129 0.00069 0.00196 3.12938 D53 -1.75820 0.00041 -0.00244 0.00553 0.00317 -1.75502 D54 -0.92511 0.00022 -0.00882 0.00160 -0.00691 -0.93202 D55 2.10666 0.00022 0.00989 0.00003 0.00981 2.11647 D56 1.66799 0.00004 -0.00781 0.00011 -0.00770 1.66029 D57 2.65440 0.00007 -0.00897 -0.00199 -0.01097 2.64342 D58 2.54430 0.00005 0.01229 -0.00022 0.01251 2.55680 D59 2.10563 -0.00013 -0.00541 -0.00015 -0.00500 2.10062 D60 3.09203 -0.00009 -0.00657 -0.00224 -0.00828 3.08375 D61 2.38447 0.00015 0.01722 0.00105 0.01860 2.40307 D62 1.94580 -0.00003 -0.00048 0.00113 0.00109 1.94689 D63 2.93220 0.00000 -0.00164 -0.00097 -0.00219 2.93002 D64 2.98616 0.00017 0.01544 -0.00002 0.01601 3.00217 D65 2.54749 -0.00001 -0.00226 0.00006 -0.00150 2.54599 D66 -2.74929 0.00003 -0.00342 -0.00204 -0.00478 -2.75406 D67 1.64301 0.00076 0.02492 0.00418 0.02923 1.67224 D68 1.20434 0.00057 0.00722 0.00426 0.01172 1.21606 D69 2.19075 0.00061 0.00606 0.00217 0.00844 2.19919 D70 0.97264 0.00013 -0.00057 0.00802 0.00800 0.98064 D71 -2.07906 -0.00019 -0.00798 -0.00134 -0.00912 -2.08818 D72 -2.64196 -0.00034 -0.00585 -0.00212 -0.00777 -2.64973 D73 -1.83634 -0.00013 -0.00115 -0.00204 -0.00328 -1.83961 D74 -2.62131 -0.00041 -0.02219 -0.00374 -0.02559 -2.64691 D75 1.81404 0.00012 -0.00772 0.00323 -0.00427 1.80977 D76 2.08664 -0.00005 -0.00178 0.00143 -0.00035 2.08629 D77 -1.79255 -0.00064 0.00309 -0.00892 -0.00618 -1.79873 D78 2.63049 0.00040 0.01408 0.00172 0.01636 2.64685 D79 1.84356 -0.00004 -0.00614 0.00171 -0.00416 1.83941 D80 2.64115 0.00028 -0.00263 0.00121 -0.00110 2.64004 D81 1.90273 -0.00016 0.00006 -0.00033 0.00035 1.90308 D82 -0.07219 0.00022 0.00922 0.00454 0.01380 -0.05840 D83 1.99565 0.00002 0.00337 0.00221 0.00547 2.00112 D84 -2.55692 0.00002 -0.01052 0.00255 -0.00835 -2.56528 D85 -1.67794 -0.00053 -0.02161 -0.00098 -0.02262 -1.70057 D86 -2.10269 -0.00022 -0.01048 0.00183 -0.00846 -2.11115 D87 -3.00381 -0.00004 -0.01275 0.00329 -0.01000 -3.01382 D88 -2.40197 -0.00010 -0.01490 0.00094 -0.01408 -2.41605 D89 -3.10548 0.00004 0.00840 0.00252 0.01057 -3.09491 D90 -2.22650 -0.00050 -0.00269 -0.00101 -0.00370 -2.23020 D91 -2.65124 -0.00020 0.00844 0.00180 0.01047 -2.64078 D92 2.73082 -0.00002 0.00617 0.00326 0.00892 2.73974 D93 -2.95052 -0.00007 0.00402 0.00091 0.00484 -2.94568 D94 -2.12858 0.00024 0.00859 0.00301 0.01110 -2.11747 D95 -1.24959 -0.00031 -0.00250 -0.00051 -0.00317 -1.25276 D96 -1.67434 0.00000 0.00863 0.00230 0.01100 -1.66334 D97 -2.57547 0.00018 0.00636 0.00375 0.00945 -2.56601 D98 -1.97362 0.00012 0.00421 0.00141 0.00537 -1.96824 D99 -2.65245 -0.00021 -0.01033 0.00143 -0.00964 -2.66210 D100 1.83174 0.00026 -0.00565 0.00604 0.00061 1.83234 D101 -2.08875 0.00000 0.00314 -0.00087 0.00236 -2.08639 D102 -2.64012 -0.00030 0.00324 -0.00109 0.00203 -2.63808 D103 -1.85577 0.00012 0.00805 0.00038 0.00832 -1.84745 D104 -1.98973 0.00016 -0.01069 0.00284 -0.00730 -1.99703 D105 0.36647 0.00015 0.00605 -0.00023 0.00542 0.37190 D106 -1.52580 -0.00107 -0.05147 -0.01077 -0.06222 -1.58801 D107 1.37189 -0.00087 0.01005 -0.00539 0.00527 1.37716 D108 0.04484 0.00006 0.00489 0.00157 0.00562 0.05046 D109 0.58289 0.00008 0.00025 -0.00149 -0.00109 0.58180 D110 2.13120 0.00101 0.03343 0.00362 0.03675 2.16795 D111 0.23893 -0.00021 -0.02409 -0.00693 -0.03089 0.20804 D112 3.13661 -0.00002 0.03742 -0.00154 0.03660 -3.10997 D113 1.80956 0.00091 0.03226 0.00541 0.03695 1.84651 D114 2.34761 0.00093 0.02762 0.00235 0.03024 2.37786 D115 -1.34627 -0.00013 0.01745 0.01144 0.02852 -1.31775 D116 3.04465 -0.00135 -0.04007 0.00090 -0.03912 3.00553 D117 -0.34085 -0.00116 0.02145 0.00629 0.02837 -0.31249 D118 -1.66790 -0.00023 0.01629 0.01324 0.02872 -1.63919 D119 -1.12985 -0.00020 0.01165 0.01018 0.02201 -1.10784 D120 1.34984 0.00030 -0.02749 -0.00675 -0.03457 1.31526 D121 -2.13161 -0.00113 -0.00859 -0.00668 -0.01524 -2.14685 D122 1.66942 0.00041 -0.02737 -0.00834 -0.03531 1.63410 D123 -1.81203 -0.00102 -0.00847 -0.00826 -0.01598 -1.82802 D124 0.33590 0.00126 -0.02735 -0.00310 -0.03092 0.30498 D125 3.13764 -0.00017 -0.00845 -0.00303 -0.01159 3.12605 D126 -3.04797 0.00141 0.03160 0.00194 0.03482 -3.01315 D127 -0.24624 -0.00002 0.05049 0.00202 0.05416 -0.19208 D128 -0.98485 0.00007 -0.00123 -0.00349 -0.00515 -0.99000 D129 3.07262 0.00047 0.00458 0.00874 0.01418 3.08680 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.085458 0.001800 NO RMS Displacement 0.010159 0.001200 NO Predicted change in Energy=-5.314024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407789 -3.676969 1.126229 2 6 0 1.125278 -2.330841 1.196752 3 1 0 0.104415 -2.025061 1.048757 4 6 0 2.088505 -1.356511 1.265422 5 1 0 1.826167 -0.319316 1.324653 6 1 0 3.093413 -1.609765 1.541953 7 6 0 2.690952 -1.378978 -1.203862 8 1 0 3.484831 -0.659283 -1.164777 9 1 0 1.735553 -1.008883 -1.522318 10 6 0 2.962490 -2.723589 -1.243369 11 1 0 3.971578 -3.037177 -1.037569 12 6 0 1.993333 -3.696054 -1.330406 13 1 0 1.001991 -3.438859 -1.649420 14 1 0 2.256046 -4.733932 -1.372544 15 1 0 2.377017 -4.038170 1.410905 16 1 0 0.616273 -4.400332 1.119178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377260 0.000000 3 H 2.105608 1.075902 0.000000 4 C 2.422245 1.371802 2.104879 0.000000 5 H 3.389432 2.133973 2.439286 1.071496 0.000000 6 H 2.699535 2.124305 3.057749 1.072589 1.821645 7 C 3.515195 3.019988 3.490257 2.541813 2.874739 8 H 4.320792 3.733419 4.265243 2.888204 3.010649 9 H 3.773714 3.084372 3.209931 2.831416 2.930693 10 C 2.990155 3.079576 3.729662 2.987773 3.696823 11 H 3.415315 3.686804 4.509112 3.416778 4.191617 12 C 2.525527 3.000642 3.467081 3.495832 4.298796 13 H 2.815243 3.056729 3.175630 3.743392 4.388158 14 H 2.842636 3.695235 4.222582 4.288811 5.191195 15 H 1.072805 2.127836 3.057529 2.701055 3.760420 16 H 1.072288 2.132580 2.430818 3.384331 4.261544 6 7 8 9 10 6 H 0.000000 7 C 2.784733 0.000000 8 H 2.895343 1.072256 0.000000 9 H 3.405084 1.072927 1.819349 0.000000 10 C 3.002626 1.372325 2.130816 2.126830 0.000000 11 H 3.076136 2.101733 2.430531 3.057575 1.076545 12 C 3.716615 2.423124 3.387327 2.706320 1.375692 13 H 4.231370 2.700782 3.758380 2.541467 2.126040 14 H 4.353837 3.387229 4.260968 3.764218 2.134766 15 H 2.535262 3.742575 4.390703 4.265191 3.019284 16 H 3.755293 4.339285 5.238371 4.442096 3.727979 11 12 13 14 15 11 H 0.000000 12 C 2.105547 0.000000 13 H 3.058457 1.072696 0.000000 14 H 2.436029 1.071440 1.823877 0.000000 15 H 3.088631 2.789094 3.408146 2.871638 0.000000 16 H 4.215190 2.897027 2.956069 3.001470 1.821121 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263581 -1.189150 -0.239468 2 6 0 1.505249 0.029485 0.354980 3 1 0 1.804495 0.031897 1.388426 4 6 0 1.215736 1.232621 -0.237040 5 1 0 1.424774 2.159725 0.257818 6 1 0 1.042450 1.285954 -1.294194 7 6 0 -1.280933 1.188707 0.237855 8 1 0 -1.539278 2.099087 -0.266326 9 1 0 -1.160867 1.257775 1.301803 10 6 0 -1.489784 -0.029127 -0.359251 11 1 0 -1.731921 -0.037862 -1.408176 12 6 0 -1.214465 -1.233492 0.245922 13 1 0 -1.085253 -1.282554 1.309677 14 1 0 -1.408129 -2.159851 -0.256411 15 1 0 1.107480 -1.248468 -1.299196 16 1 0 1.549946 -2.099970 0.248592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5094485 3.0627927 2.0766594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5177832941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593144478 A.U. after 12 cycles Convg = 0.6069D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003902576 0.000981675 -0.018303112 2 6 -0.000943789 -0.000065242 -0.000583684 3 1 -0.000010835 0.000307462 0.000035422 4 6 0.004725474 0.000367237 -0.018600331 5 1 -0.000334805 0.000400409 0.000283831 6 1 0.000128889 0.000703873 -0.001129688 7 6 -0.003554655 0.000144026 0.015984414 8 1 0.000015123 0.000128074 0.001390719 9 1 -0.000465561 0.000034659 0.002397942 10 6 0.001376135 -0.000587152 0.001161178 11 1 -0.000032002 -0.000078600 -0.001220911 12 6 -0.004645283 -0.000045203 0.021307126 13 1 -0.000431587 -0.000936784 0.001441539 14 1 0.000015797 -0.000420908 -0.000635919 15 1 -0.000017640 -0.000443409 -0.001842869 16 1 0.000272162 -0.000490116 -0.001685655 ------------------------------------------------------------------- Cartesian Forces: Max 0.021307126 RMS 0.005572095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004026637 RMS 0.000759130 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -8.33D-04 DEPred=-5.31D-04 R= 1.57D+00 SS= 1.41D+00 RLast= 3.83D-01 DXNew= 4.1652D+00 1.1491D+00 Trust test= 1.57D+00 RLast= 3.83D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00385 0.01098 0.01509 0.01989 0.02366 Eigenvalues --- 0.03054 0.03321 0.03721 0.03783 0.04125 Eigenvalues --- 0.04192 0.04294 0.04574 0.04674 0.05144 Eigenvalues --- 0.05432 0.06199 0.06365 0.06526 0.06745 Eigenvalues --- 0.07354 0.07745 0.08071 0.09400 0.10104 Eigenvalues --- 0.10199 0.20269 0.21447 0.22651 0.22792 Eigenvalues --- 0.25944 0.26320 0.26529 0.26696 0.27276 Eigenvalues --- 0.27903 0.29097 0.30503 0.31489 0.36414 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.89197215D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62198 -0.75730 -0.02998 0.30498 -0.13968 Iteration 1 RMS(Cart)= 0.00537325 RMS(Int)= 0.00022139 Iteration 2 RMS(Cart)= 0.00002041 RMS(Int)= 0.00021926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021926 Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00002625 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00002816 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00003212 Iteration 4 RMS(Cart)= 0.00000318 RMS(Int)= 0.00003644 Iteration 5 RMS(Cart)= 0.00000259 RMS(Int)= 0.00004046 Iteration 6 RMS(Cart)= 0.00000211 RMS(Int)= 0.00004398 Iteration 7 RMS(Cart)= 0.00000172 RMS(Int)= 0.00004698 Iteration 8 RMS(Cart)= 0.00000140 RMS(Int)= 0.00004949 Iteration 9 RMS(Cart)= 0.00000114 RMS(Int)= 0.00005157 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00005329 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60264 0.00099 0.00014 -0.00055 -0.00071 2.60193 R2 5.65057 -0.00164 0.00018 0.00523 0.00545 5.65602 R3 6.45401 -0.00061 0.03173 0.01418 0.04596 6.49997 R4 4.77255 -0.00403 -0.00004 0.00000 -0.00004 4.77251 R5 5.32004 -0.00283 -0.02376 -0.01184 -0.03539 5.28465 R6 5.37180 -0.00227 0.00995 0.00626 0.01637 5.38817 R7 2.02731 0.00082 -0.00374 0.00252 -0.00144 2.02587 R8 2.02633 0.00107 -0.00090 0.00121 0.00025 2.02658 R9 2.03316 0.00025 -0.00281 0.00204 -0.00142 2.03174 R10 2.59233 0.00133 0.00044 -0.00031 0.00050 2.59283 R11 5.70695 -0.00147 -0.00432 0.00338 -0.00098 5.70597 R12 7.05514 -0.00002 0.00242 0.00096 0.00349 7.05863 R13 5.82862 -0.00126 -0.02979 -0.01137 -0.04099 5.78762 R14 5.81956 -0.00037 0.00235 0.00839 0.01079 5.83035 R15 6.96705 0.00074 0.02909 0.01716 0.04662 7.01367 R16 5.67039 -0.00185 0.00285 0.00414 0.00687 5.67726 R17 5.77638 -0.00111 -0.01591 -0.00689 -0.02233 5.75405 R18 6.59563 -0.00062 0.02006 0.00714 0.02733 6.62296 R19 7.04804 0.00067 0.02226 0.01227 0.03493 7.08297 R20 6.55183 -0.00069 0.02224 0.01102 0.03325 6.58508 R21 2.02483 0.00103 -0.00064 0.00133 0.00059 2.02542 R22 2.02690 0.00062 -0.00224 0.00143 -0.00093 2.02597 R23 4.80333 -0.00362 -0.00008 0.00000 0.00001 4.80334 R24 5.45792 -0.00257 0.00804 -0.00290 0.00537 5.46329 R25 5.35060 -0.00281 -0.02340 -0.01684 -0.04042 5.31018 R26 5.64607 -0.00158 0.00596 0.00614 0.01211 5.65818 R27 6.45677 -0.00038 0.03189 0.01730 0.04914 6.50591 R28 5.43247 -0.00208 0.00599 0.00471 0.01088 5.44335 R29 5.26238 -0.00248 -0.01934 -0.00934 -0.02846 5.23392 R30 5.67414 -0.00095 -0.01113 -0.00179 -0.01241 5.66173 R31 2.02627 0.00086 -0.00157 0.00156 -0.00017 2.02610 R32 2.02754 0.00082 -0.00245 0.00093 -0.00156 2.02598 R33 2.59332 0.00111 -0.00056 0.00060 -0.00030 2.59301 R34 2.03438 -0.00010 -0.00366 0.00212 -0.00218 2.03219 R35 2.59968 0.00125 0.00087 -0.00080 0.00054 2.60022 R36 5.70562 -0.00109 -0.01752 -0.00439 -0.02149 5.68413 R37 7.04486 -0.00010 0.00588 0.00023 0.00612 7.05098 R38 2.02710 0.00093 -0.00220 0.00162 -0.00065 2.02646 R39 2.02473 0.00097 -0.00009 0.00104 0.00089 2.02562 R40 5.27062 -0.00298 -0.01990 -0.01207 -0.03215 5.23847 R41 5.47459 -0.00293 0.00736 -0.00566 0.00169 5.47627 A1 2.05968 0.00089 0.00041 0.00162 0.00197 2.06165 A2 2.09533 0.00020 0.00321 0.00180 0.00465 2.09999 A3 2.10397 -0.00013 0.00581 -0.00050 0.00511 2.10908 A4 0.74757 0.00072 0.00297 0.00028 0.00296 0.75053 A5 0.74777 0.00060 0.00059 -0.00092 -0.00046 0.74732 A6 0.66177 0.00021 -0.00386 -0.00234 -0.00620 0.65557 A7 1.00950 0.00061 -0.00178 -0.00086 -0.00268 1.00682 A8 0.77949 0.00037 -0.00129 -0.00257 -0.00391 0.77558 A9 1.10738 0.00017 -0.00408 -0.00419 -0.00859 1.09879 A10 2.31355 0.00031 -0.00042 -0.00487 -0.00535 2.30820 A11 0.65638 0.00056 -0.00138 0.00102 -0.00053 0.65584 A12 2.00460 0.00059 -0.00862 -0.00580 -0.01440 1.99020 A13 1.51494 -0.00014 0.00378 -0.00478 -0.00085 1.51409 A14 1.40856 -0.00006 -0.00799 -0.00741 -0.01532 1.39324 A15 1.53444 -0.00006 0.00100 -0.00242 -0.00141 1.53303 A16 2.02807 -0.00040 -0.00712 0.00174 -0.00551 2.02256 A17 2.05485 0.00029 -0.00270 0.00146 -0.00085 2.05401 A18 2.15644 -0.00029 0.00088 0.00096 0.00139 2.15783 A19 1.73252 -0.00031 -0.00092 -0.00126 -0.00214 1.73037 A20 1.84999 -0.00028 -0.00022 -0.00095 -0.00103 1.84896 A21 1.91047 -0.00019 0.00021 0.00021 0.00033 1.91081 A22 2.06152 -0.00011 0.00346 -0.00249 0.00167 2.06319 A23 1.96646 0.00029 0.01267 0.00144 0.01408 1.98054 A24 1.51543 0.00016 0.01500 0.00107 0.01600 1.53144 A25 2.35127 0.00044 0.01104 0.00081 0.01206 2.36334 A26 1.50743 0.00030 0.01289 0.00301 0.01577 1.52319 A27 1.73369 -0.00027 0.00144 -0.00121 0.00026 1.73396 A28 1.90963 -0.00011 0.00469 -0.00051 0.00413 1.91377 A29 0.60658 0.00013 -0.00422 -0.00106 -0.00501 0.60157 A30 0.82840 0.00060 0.00010 -0.00037 -0.00042 0.82798 A31 0.92104 0.00073 0.00338 0.00062 0.00380 0.92484 A32 0.50625 0.00020 -0.00166 0.00039 -0.00118 0.50507 A33 0.60739 0.00026 -0.00034 0.00012 0.00000 0.60740 A34 0.66732 0.00021 -0.00221 -0.00041 -0.00231 0.66500 A35 1.03345 0.00059 -0.00052 -0.00003 -0.00052 1.03293 A36 1.15799 0.00074 0.00203 0.00117 0.00319 1.16118 A37 0.70457 0.00042 0.00104 0.00078 0.00178 0.70635 A38 0.92116 0.00029 -0.00360 -0.00021 -0.00356 0.91760 A39 0.92141 0.00069 0.00122 0.00159 0.00263 0.92404 A40 0.85330 0.00069 0.00440 0.00230 0.00650 0.85981 A41 0.70757 0.00048 0.00230 -0.00008 0.00198 0.70955 A42 0.60780 0.00008 -0.00253 -0.00202 -0.00448 0.60332 A43 0.92405 0.00029 -0.00198 -0.00140 -0.00326 0.92079 A44 0.71145 0.00037 -0.00233 -0.00085 -0.00338 0.70807 A45 2.11574 -0.00025 0.00207 -0.00081 0.00069 2.11643 A46 2.09793 0.00008 0.00414 0.00063 0.00442 2.10235 A47 2.03051 -0.00019 -0.00280 0.00057 -0.00234 2.02816 A48 1.50194 0.00027 0.00191 0.00249 0.00437 1.50631 A49 1.47571 0.00018 0.00392 0.00046 0.00453 1.48024 A50 2.16632 0.00079 0.00286 0.00170 0.00457 2.17090 A51 2.27619 0.00069 -0.00219 0.00139 -0.00081 2.27537 A52 1.39081 0.00008 -0.00801 -0.00606 -0.01381 1.37699 A53 1.98190 0.00069 -0.00825 -0.00373 -0.01189 1.97001 A54 1.09425 0.00026 -0.00420 -0.00290 -0.00719 1.08706 A55 0.66037 0.00024 -0.00559 -0.00163 -0.00727 0.65311 A56 0.64713 0.00059 0.00006 0.00192 0.00179 0.64892 A57 0.74144 0.00058 -0.00073 -0.00004 -0.00087 0.74057 A58 0.77440 0.00042 -0.00401 -0.00115 -0.00520 0.76920 A59 0.74647 0.00063 0.00033 0.00110 0.00120 0.74767 A60 1.00684 0.00057 -0.00413 0.00012 -0.00414 1.00270 A61 0.73929 0.00058 0.00045 -0.00056 -0.00023 0.73906 A62 0.74514 0.00062 0.00224 0.00050 0.00249 0.74763 A63 0.64184 0.00026 -0.00234 -0.00135 -0.00372 0.63812 A64 0.76357 0.00038 -0.00096 -0.00172 -0.00273 0.76084 A65 0.99486 0.00057 -0.00126 -0.00008 -0.00139 0.99347 A66 2.27759 0.00043 0.00201 -0.00295 -0.00090 2.27669 A67 1.15438 -0.00006 -0.00942 -0.00732 -0.01695 1.13743 A68 0.65467 0.00052 -0.00044 0.00075 0.00018 0.65485 A69 1.51402 0.00005 0.00305 -0.00123 0.00183 1.51585 A70 1.43644 -0.00013 -0.00983 -0.00966 -0.01947 1.41697 A71 2.03310 0.00081 0.00220 0.00243 0.00463 2.03773 A72 1.48337 -0.00003 0.00498 -0.00321 0.00197 1.48533 A73 2.03750 0.00040 -0.01112 -0.00853 -0.01969 2.01781 A74 2.02481 -0.00011 -0.00059 0.00171 0.00093 2.02575 A75 2.10853 -0.00018 0.00283 -0.00047 0.00223 2.11076 A76 2.10090 0.00004 -0.00044 0.00165 0.00091 2.10181 A77 0.59928 0.00017 -0.00365 -0.00075 -0.00417 0.59511 A78 0.83439 0.00058 -0.00017 -0.00081 -0.00108 0.83331 A79 0.93456 0.00065 0.00204 0.00023 0.00211 0.93667 A80 1.75861 -0.00028 -0.00273 -0.00236 -0.00501 1.75359 A81 0.71315 0.00042 0.00124 -0.00019 0.00082 0.71397 A82 0.71251 0.00042 0.00077 0.00035 0.00116 0.71367 A83 0.60896 0.00029 0.00009 -0.00005 0.00030 0.60926 A84 0.59900 0.00014 -0.00193 -0.00153 -0.00340 0.59560 A85 0.91958 0.00028 -0.00198 -0.00104 -0.00296 0.91662 A86 2.28546 0.00068 0.01616 0.00456 0.02091 2.30637 A87 0.91811 0.00035 -0.00342 0.00003 -0.00312 0.91500 A88 0.66403 0.00027 -0.00136 -0.00033 -0.00142 0.66261 A89 1.74212 -0.00037 -0.00006 -0.00194 -0.00195 1.74017 A90 0.93269 0.00069 0.00154 0.00081 0.00222 0.93491 A91 1.03510 0.00061 -0.00041 -0.00021 -0.00052 1.03458 A92 1.46042 0.00049 0.01700 0.00587 0.02273 1.48316 A93 1.93011 -0.00030 0.00183 -0.00150 0.00029 1.93040 A94 0.86909 0.00066 0.00425 0.00169 0.00578 0.87487 A95 1.16627 0.00069 0.00087 0.00108 0.00200 1.16827 A96 2.05485 0.00021 -0.00131 0.00129 0.00035 2.05520 A97 2.15921 -0.00023 -0.00042 0.00103 -0.00006 2.15915 A98 1.94220 -0.00014 -0.00078 -0.00123 -0.00203 1.94017 A99 1.87331 -0.00021 -0.00154 -0.00193 -0.00331 1.87000 A100 2.05616 -0.00009 0.00407 -0.00219 0.00258 2.05873 A101 1.45743 0.00035 0.02008 0.00421 0.02409 1.48152 A102 1.91533 0.00046 0.01583 0.00449 0.02028 1.93560 A103 0.50539 0.00019 -0.00331 0.00076 -0.00240 0.50298 A104 0.72484 0.00034 -0.00334 -0.00178 -0.00529 0.71955 A105 0.64773 0.00031 -0.00442 -0.00100 -0.00545 0.64228 A106 2.14692 0.00090 0.00542 0.00259 0.00807 2.15499 A107 0.74929 0.00068 0.00099 0.00101 0.00181 0.75110 A108 0.73916 0.00064 0.00044 0.00001 0.00039 0.73955 A109 1.14288 0.00019 -0.00596 -0.00514 -0.01115 1.13172 A110 2.24905 0.00084 -0.00005 0.00277 0.00275 2.25180 A111 0.99989 0.00068 -0.00302 0.00064 -0.00251 0.99738 A112 0.76406 0.00053 -0.00211 -0.00063 -0.00280 0.76126 A113 2.09484 0.00019 0.00700 -0.00033 0.00640 2.10124 A114 2.11122 -0.00024 0.00483 -0.00064 0.00335 2.11457 A115 2.03438 -0.00039 -0.00869 0.00126 -0.00747 2.02692 A116 2.03627 0.00064 -0.01194 -0.00540 -0.01713 2.01914 A117 1.44090 -0.00003 -0.01091 -0.00760 -0.01822 1.42268 A118 1.45665 0.00023 0.00569 0.00134 0.00726 1.46391 A119 1.48501 0.00031 0.00210 0.00339 0.00557 1.49058 A120 0.65097 0.00060 -0.00173 0.00204 0.00017 0.65114 D1 1.63398 0.00011 0.01552 0.00359 0.01918 1.65317 D2 -1.35015 0.00089 -0.00283 0.00438 0.00135 -1.34880 D3 -0.37156 -0.00028 -0.00215 0.00182 -0.00004 -0.37159 D4 -0.58497 -0.00026 0.00008 0.00136 0.00152 -0.58344 D5 -0.05659 -0.00010 -0.00189 0.00157 0.00004 -0.05655 D6 -2.98184 0.00071 0.00736 -0.00394 0.00329 -2.97856 D7 0.31720 0.00148 -0.01099 -0.00315 -0.01455 0.30266 D8 1.29580 0.00032 -0.01031 -0.00571 -0.01594 1.27987 D9 1.08239 0.00034 -0.00809 -0.00617 -0.01437 1.06802 D10 1.61077 0.00050 -0.01005 -0.00596 -0.01586 1.59491 D11 -0.20622 -0.00040 0.00997 0.00602 0.01594 -0.19027 D12 3.09283 0.00038 -0.00838 0.00681 -0.00189 3.09094 D13 -2.21176 -0.00079 -0.00770 0.00425 -0.00328 -2.21503 D14 -2.42517 -0.00077 -0.00547 0.00379 -0.00172 -2.42689 D15 -1.89679 -0.00061 -0.00744 0.00399 -0.00320 -1.89999 D16 1.23620 0.00034 0.00499 0.00119 0.00622 1.24242 D17 2.10043 -0.00007 0.00168 -0.00063 0.00115 2.10158 D18 2.54953 -0.00006 0.00022 -0.00072 -0.00041 2.54913 D19 1.65160 0.00009 0.00107 0.00102 0.00241 1.65402 D20 2.22399 0.00046 0.00069 0.00317 0.00392 2.22790 D21 3.08822 0.00005 -0.00262 0.00135 -0.00116 3.08706 D22 -2.74586 0.00006 -0.00409 0.00126 -0.00271 -2.74857 D23 2.63939 0.00021 -0.00323 0.00300 0.00011 2.63950 D24 2.07422 0.00004 0.00493 0.00054 0.00527 2.07949 D25 1.83215 -0.00001 0.00445 -0.00026 0.00418 1.83633 D26 2.63443 0.00034 0.00375 0.00162 0.00516 2.63960 D27 -1.82656 -0.00025 -0.00308 -0.00348 -0.00658 -1.83313 D28 2.67300 0.00026 0.01029 -0.00395 0.00646 2.67946 D29 -1.91275 0.00019 0.00251 0.00057 0.00283 -1.90992 D30 -3.13553 -0.00012 0.00286 0.00004 0.00299 -3.13253 D31 -0.30117 -0.00157 0.01117 0.00163 0.01342 -0.28775 D32 0.16408 0.00063 -0.01513 0.00049 -0.01472 0.14937 D33 2.99844 -0.00082 -0.00681 0.00208 -0.00429 2.99415 D34 2.16687 0.00107 0.00338 0.00288 0.00611 2.17297 D35 -1.28196 -0.00038 0.01169 0.00447 0.01653 -1.26543 D36 1.84730 0.00088 0.00510 0.00280 0.00750 1.85480 D37 -1.60153 -0.00057 0.01341 0.00439 0.01792 -1.58360 D38 -2.64929 -0.00019 0.00142 -0.00239 -0.00131 -2.65060 D39 -1.65785 -0.00007 -0.00095 -0.00117 -0.00240 -1.66025 D40 -2.20888 -0.00051 -0.00269 -0.00391 -0.00663 -2.21552 D41 -1.21744 -0.00039 -0.00506 -0.00268 -0.00772 -1.22516 D42 -3.09558 0.00001 0.00167 -0.00078 0.00079 -3.09480 D43 -2.10414 0.00013 -0.00070 0.00044 -0.00030 -2.10444 D44 2.73816 -0.00004 0.00324 -0.00103 0.00210 2.74026 D45 -2.55359 0.00009 0.00087 0.00019 0.00101 -2.55257 D46 0.91422 -0.00026 0.00068 -0.00351 -0.00296 0.91126 D47 2.31300 0.00011 0.00628 -0.00061 0.00558 2.31858 D48 3.13600 0.00000 -0.00023 0.00044 0.00024 3.13625 D49 1.74615 -0.00034 -0.00303 -0.00353 -0.00661 1.73954 D50 -3.13825 0.00003 0.00257 -0.00062 0.00193 -3.13633 D51 -2.31525 -0.00007 -0.00394 0.00042 -0.00341 -2.31866 D52 3.12938 0.00005 0.00160 -0.00001 0.00158 3.13095 D53 -1.75502 0.00042 0.00720 0.00290 0.01011 -1.74491 D54 -0.93202 0.00031 0.00070 0.00394 0.00477 -0.92725 D55 2.11647 0.00006 0.00494 0.00036 0.00556 2.12203 D56 1.66029 0.00002 -0.00076 0.00113 0.00067 1.66096 D57 2.64342 0.00021 -0.00430 0.00374 -0.00037 2.64305 D58 2.55680 -0.00011 0.00530 -0.00067 0.00490 2.56170 D59 2.10062 -0.00015 -0.00040 0.00009 0.00001 2.10063 D60 3.08375 0.00004 -0.00394 0.00271 -0.00103 3.08272 D61 2.40307 -0.00009 0.00756 -0.00142 0.00638 2.40944 D62 1.94689 -0.00013 0.00186 -0.00065 0.00149 1.94837 D63 2.93002 0.00005 -0.00168 0.00196 0.00045 2.93046 D64 3.00217 -0.00008 0.00585 -0.00082 0.00527 3.00744 D65 2.54599 -0.00012 0.00015 -0.00006 0.00038 2.54637 D66 -2.75406 0.00007 -0.00339 0.00256 -0.00066 -2.75472 D67 1.67224 0.00033 0.01264 0.00075 0.01324 1.68549 D68 1.21606 0.00029 0.00695 0.00151 0.00835 1.22442 D69 2.19919 0.00048 0.00340 0.00413 0.00732 2.20651 D70 0.98064 -0.00029 0.00803 0.00247 0.01065 0.99129 D71 -2.08818 0.00011 -0.00431 0.00036 -0.00376 -2.09193 D72 -2.64973 -0.00016 -0.00340 -0.00055 -0.00384 -2.65357 D73 -1.83961 0.00016 -0.00317 0.00044 -0.00270 -1.84231 D74 -2.64691 -0.00006 -0.00855 0.00247 -0.00600 -2.65290 D75 1.80977 0.00025 0.00038 0.00510 0.00550 1.81527 D76 2.08629 0.00003 0.00037 0.00137 0.00178 2.08807 D77 -1.79873 -0.00036 -0.00846 -0.00254 -0.01113 -1.80987 D78 2.64685 0.00023 0.00691 0.00016 0.00736 2.65421 D79 1.83941 -0.00005 0.00008 0.00084 0.00103 1.84044 D80 2.64004 0.00032 -0.00003 0.00318 0.00304 2.64309 D81 1.90308 -0.00019 -0.00178 -0.00031 -0.00183 1.90124 D82 -0.05840 -0.00001 0.00601 -0.00230 0.00356 -0.05483 D83 2.00112 0.00010 0.00191 -0.00172 0.00008 2.00120 D84 -2.56528 0.00017 -0.00133 0.00110 -0.00044 -2.56572 D85 -1.70057 -0.00019 -0.00761 0.00062 -0.00682 -1.70739 D86 -2.11115 -0.00011 -0.00203 -0.00084 -0.00305 -2.11420 D87 -3.01382 0.00013 -0.00033 0.00105 0.00051 -3.01331 D88 -2.41605 0.00012 -0.00414 0.00212 -0.00218 -2.41823 D89 -3.09491 0.00000 0.00420 -0.00191 0.00215 -3.09276 D90 -2.23020 -0.00036 -0.00208 -0.00240 -0.00424 -2.23443 D91 -2.64078 -0.00028 0.00350 -0.00386 -0.00047 -2.64124 D92 2.73974 -0.00004 0.00521 -0.00197 0.00310 2.74284 D93 -2.94568 -0.00005 0.00139 -0.00090 0.00041 -2.94527 D94 -2.11747 0.00023 0.00455 0.00051 0.00476 -2.11271 D95 -1.25276 -0.00013 -0.00173 0.00003 -0.00162 -1.25438 D96 -1.66334 -0.00005 0.00385 -0.00143 0.00215 -1.66119 D97 -2.56601 0.00019 0.00555 0.00046 0.00571 -2.56030 D98 -1.96824 0.00018 0.00174 0.00153 0.00302 -1.96522 D99 -2.66210 -0.00010 -0.00169 0.00062 -0.00133 -2.66342 D100 1.83234 0.00020 0.00438 0.00252 0.00702 1.83936 D101 -2.08639 -0.00005 0.00049 -0.00133 -0.00081 -2.08720 D102 -2.63808 -0.00031 -0.00015 -0.00303 -0.00297 -2.64105 D103 -1.84745 0.00012 0.00288 -0.00052 0.00235 -1.84510 D104 -1.99703 -0.00004 0.00025 0.00074 0.00118 -1.99584 D105 0.37190 0.00027 0.00212 -0.00187 -0.00003 0.37187 D106 -1.58801 -0.00034 -0.01979 -0.00653 -0.02643 -1.61445 D107 1.37716 -0.00103 0.00000 -0.00589 -0.00566 1.37150 D108 0.05046 0.00010 0.00375 -0.00158 0.00172 0.05218 D109 0.58180 0.00026 -0.00039 -0.00116 -0.00155 0.58025 D110 2.16795 0.00080 0.00960 -0.00206 0.00725 2.17520 D111 0.20804 0.00019 -0.01231 -0.00672 -0.01915 0.18888 D112 -3.10997 -0.00050 0.00748 -0.00607 0.00162 -3.10835 D113 1.84651 0.00063 0.01123 -0.00176 0.00900 1.85551 D114 2.37786 0.00079 0.00709 -0.00134 0.00573 2.38359 D115 -1.31775 -0.00011 0.01365 0.00809 0.02161 -1.29614 D116 3.00553 -0.00072 -0.00826 0.00343 -0.00480 3.00073 D117 -0.31249 -0.00141 0.01153 0.00408 0.01598 -0.29651 D118 -1.63919 -0.00029 0.01528 0.00839 0.02336 -1.61583 D119 -1.10784 -0.00012 0.01114 0.00881 0.02009 -1.08776 D120 1.31526 0.00045 -0.01231 -0.00512 -0.01784 1.29742 D121 -2.14685 -0.00122 -0.00703 -0.00383 -0.01068 -2.15753 D122 1.63410 0.00061 -0.01404 -0.00538 -0.01949 1.61461 D123 -1.82802 -0.00106 -0.00876 -0.00409 -0.01233 -1.84035 D124 0.30498 0.00165 -0.00973 -0.00103 -0.01142 0.29356 D125 3.12605 -0.00002 -0.00446 0.00026 -0.00426 3.12179 D126 -3.01315 0.00100 0.00967 -0.00005 0.00918 -3.00397 D127 -0.19208 -0.00067 0.01495 0.00124 0.01634 -0.17574 D128 -0.99000 0.00030 -0.00505 -0.00400 -0.00926 -0.99926 D129 3.08680 0.00013 0.01011 -0.00415 0.00585 3.09265 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.041505 0.001800 NO RMS Displacement 0.005369 0.001200 NO Predicted change in Energy=-1.380229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401209 -3.673024 1.124419 2 6 0 1.120319 -2.326931 1.194734 3 1 0 0.097869 -2.022357 1.061415 4 6 0 2.083452 -1.352305 1.265725 5 1 0 1.821454 -0.314849 1.327447 6 1 0 3.091365 -1.602696 1.531817 7 6 0 2.697037 -1.382023 -1.200743 8 1 0 3.489070 -0.660307 -1.163993 9 1 0 1.736735 -1.012669 -1.502069 10 6 0 2.968988 -2.726307 -1.242872 11 1 0 3.981643 -3.038365 -1.059532 12 6 0 1.999753 -3.699180 -1.328995 13 1 0 1.003283 -3.446719 -1.634376 14 1 0 2.259485 -4.738019 -1.377388 15 1 0 2.371511 -4.038376 1.397021 16 1 0 0.612458 -4.399594 1.116976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376883 0.000000 3 H 2.104130 1.075149 0.000000 4 C 2.423047 1.372064 2.105529 0.000000 5 H 3.390452 2.134872 2.440718 1.071806 0.000000 6 H 2.703490 2.126773 3.059152 1.072096 1.820162 7 C 3.512014 3.019471 3.504720 2.541817 2.880495 8 H 4.321164 3.735266 4.278769 2.891047 3.017873 9 H 3.753466 3.062679 3.205745 2.810026 2.915526 10 C 2.993037 3.085288 3.748147 2.994179 3.706549 11 H 3.439634 3.711473 4.540307 3.442782 4.216826 12 C 2.525506 3.004277 3.484674 3.499628 4.306062 13 H 2.796517 3.044911 3.180546 3.736832 4.387529 14 H 2.851297 3.704978 4.242071 4.298848 5.203119 15 H 1.072045 2.129658 3.057190 2.704661 3.764579 16 H 1.072421 2.135392 2.432930 3.387022 4.265105 6 7 8 9 10 6 H 0.000000 7 C 2.769671 0.000000 8 H 2.883341 1.072166 0.000000 9 H 3.374554 1.072100 1.819102 0.000000 10 C 2.996059 1.372164 2.131916 2.126543 0.000000 11 H 3.093352 2.100862 2.430782 3.055960 1.075390 12 C 3.710944 2.423195 3.388221 2.704898 1.375978 13 H 4.217259 2.705515 3.763574 2.545595 2.129851 14 H 4.357264 3.389007 4.264405 3.763914 2.137399 15 H 2.543402 3.729686 4.383957 4.238226 3.007912 16 H 3.760281 4.338552 5.240228 4.426585 3.731220 11 12 13 14 15 11 H 0.000000 12 C 2.106460 0.000000 13 H 3.060690 1.072355 0.000000 14 H 2.440427 1.071909 1.819764 0.000000 15 H 3.102773 2.772078 3.378086 2.863459 0.000000 16 H 4.235746 2.897920 2.937797 3.008169 1.817463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255504 -1.195533 -0.241683 2 6 0 1.508306 0.021485 0.350572 3 1 0 1.828912 0.020634 1.376805 4 6 0 1.224336 1.227312 -0.239260 5 1 0 1.444942 2.153208 0.253507 6 1 0 1.033211 1.285406 -1.292581 7 6 0 -1.271543 1.195189 0.240731 8 1 0 -1.528974 2.108841 -0.257777 9 1 0 -1.125833 1.261805 1.300792 10 6 0 -1.494942 -0.020588 -0.354929 11 1 0 -1.766467 -0.026101 -1.395461 12 6 0 -1.222077 -1.227492 0.246938 13 1 0 -1.071268 -1.283197 1.307173 14 1 0 -1.429715 -2.154402 -0.249766 15 1 0 1.079773 -1.257566 -1.297406 16 1 0 1.537914 -2.110863 0.240502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108786 3.0594483 2.0732380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4795742426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593399524 A.U. after 10 cycles Convg = 0.6730D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004742095 -0.000270963 -0.019315476 2 6 -0.000426484 -0.000362451 0.001264676 3 1 -0.000375664 0.000693999 -0.000622405 4 6 0.005004421 0.000447861 -0.019495390 5 1 -0.000504938 0.000171657 0.000230750 6 1 0.000049362 0.000197845 -0.000499203 7 6 -0.004218100 0.000364242 0.017038339 8 1 0.000152763 0.000035415 0.001180430 9 1 -0.000620247 0.000158549 0.001567221 10 6 0.000493234 -0.000288454 -0.000892910 11 1 0.000475000 -0.000529774 -0.000306439 12 6 -0.005469805 -0.000686084 0.021961472 13 1 -0.000157615 -0.000025288 0.000875031 14 1 0.000592069 -0.000034687 -0.000388771 15 1 0.000439650 0.000015461 -0.001025400 16 1 -0.000175739 0.000112671 -0.001571924 ------------------------------------------------------------------- Cartesian Forces: Max 0.021961472 RMS 0.005838989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004081029 RMS 0.000761902 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.55D-04 DEPred=-1.38D-04 R= 1.85D+00 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 4.1652D+00 5.5041D-01 Trust test= 1.85D+00 RLast= 1.83D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00347 0.00928 0.01507 0.01975 0.02279 Eigenvalues --- 0.02511 0.03307 0.03602 0.03723 0.03815 Eigenvalues --- 0.04177 0.04261 0.04569 0.04675 0.04945 Eigenvalues --- 0.05396 0.06261 0.06370 0.06681 0.07098 Eigenvalues --- 0.07405 0.07756 0.08068 0.09301 0.10188 Eigenvalues --- 0.10321 0.20026 0.21544 0.22630 0.22763 Eigenvalues --- 0.26041 0.26375 0.26545 0.26797 0.27286 Eigenvalues --- 0.27979 0.29125 0.30484 0.31432 0.36264 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.30678830D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.24842 -3.32243 1.41135 -0.54760 0.21025 Iteration 1 RMS(Cart)= 0.00697821 RMS(Int)= 0.00013522 Iteration 2 RMS(Cart)= 0.00003835 RMS(Int)= 0.00012449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012449 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00001667 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00001788 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00002039 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00002314 Iteration 5 RMS(Cart)= 0.00000165 RMS(Int)= 0.00002570 Iteration 6 RMS(Cart)= 0.00000134 RMS(Int)= 0.00002793 Iteration 7 RMS(Cart)= 0.00000109 RMS(Int)= 0.00002984 Iteration 8 RMS(Cart)= 0.00000089 RMS(Int)= 0.00003143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60193 0.00109 0.00024 0.00005 0.00056 2.60249 R2 5.65602 -0.00167 0.01685 0.00110 0.01790 5.67393 R3 6.49997 -0.00069 0.04655 0.00384 0.05043 6.55040 R4 4.77251 -0.00408 -0.00001 0.00000 0.00007 4.77259 R5 5.28465 -0.00268 -0.03882 -0.00428 -0.04336 5.24129 R6 5.38817 -0.00244 0.01930 0.00108 0.02035 5.40852 R7 2.02587 0.00085 0.00143 -0.00202 -0.00040 2.02547 R8 2.02658 0.00100 0.00207 -0.00191 0.00021 2.02680 R9 2.03174 0.00065 0.00184 -0.00051 0.00170 2.03344 R10 2.59283 0.00115 0.00269 -0.00098 0.00164 2.59447 R11 5.70597 -0.00152 0.01059 -0.00057 0.00998 5.71595 R12 7.05863 -0.00002 0.00577 -0.00483 0.00081 7.05945 R13 5.78762 -0.00106 -0.03608 -0.00569 -0.04193 5.74570 R14 5.83035 -0.00038 0.02537 0.00309 0.02847 5.85881 R15 7.01367 0.00080 0.05216 0.00520 0.05727 7.07094 R16 5.67726 -0.00188 0.01266 0.00179 0.01451 5.69177 R17 5.75405 -0.00114 -0.01825 -0.00290 -0.02149 5.73256 R18 6.62296 -0.00071 0.02574 -0.00111 0.02458 6.64754 R19 7.08297 0.00071 0.03867 0.00163 0.04020 7.12317 R20 6.58508 -0.00067 0.03243 0.00090 0.03327 6.61835 R21 2.02542 0.00095 0.00274 -0.00200 0.00082 2.02624 R22 2.02597 0.00061 0.00046 -0.00129 -0.00073 2.02524 R23 4.80334 -0.00368 0.00016 0.00000 0.00010 4.80344 R24 5.46329 -0.00254 -0.00587 -0.00420 -0.01013 5.45316 R25 5.31018 -0.00264 -0.05113 -0.00635 -0.05756 5.25262 R26 5.65818 -0.00164 0.01864 0.00337 0.02196 5.68014 R27 6.50591 -0.00038 0.05061 0.00575 0.05625 6.56217 R28 5.44335 -0.00220 0.01360 0.00099 0.01456 5.45790 R29 5.23392 -0.00233 -0.03053 -0.00217 -0.03292 5.20100 R30 5.66173 -0.00089 -0.00567 0.00213 -0.00385 5.65788 R31 2.02610 0.00090 0.00258 -0.00233 0.00033 2.02643 R32 2.02598 0.00091 -0.00002 -0.00086 -0.00061 2.02537 R33 2.59301 0.00114 0.00250 -0.00104 0.00177 2.59479 R34 2.03219 0.00046 0.00125 -0.00014 0.00155 2.03374 R35 2.60022 0.00108 0.00184 -0.00081 0.00096 2.60118 R36 5.68413 -0.00101 -0.01355 -0.00249 -0.01634 5.66779 R37 7.05098 -0.00013 0.00594 -0.00509 0.00071 7.05169 R38 2.02646 0.00081 0.00056 -0.00152 -0.00081 2.02564 R39 2.02562 0.00087 0.00240 -0.00161 0.00086 2.02648 R40 5.23847 -0.00280 -0.03963 -0.00322 -0.04281 5.19565 R41 5.47627 -0.00289 -0.01229 -0.00665 -0.01885 5.45742 A1 2.06165 0.00086 0.00430 0.00032 0.00457 2.06622 A2 2.09999 0.00001 0.00669 -0.00130 0.00545 2.10544 A3 2.10908 -0.00033 0.00383 -0.00172 0.00216 2.11124 A4 0.75053 0.00060 0.00216 -0.00047 0.00175 0.75228 A5 0.74732 0.00054 -0.00162 -0.00121 -0.00280 0.74451 A6 0.65557 0.00026 -0.00682 -0.00068 -0.00753 0.64804 A7 1.00682 0.00061 -0.00255 -0.00077 -0.00339 1.00343 A8 0.77558 0.00034 -0.00569 -0.00170 -0.00734 0.76824 A9 1.09879 0.00013 -0.01161 -0.00122 -0.01267 1.08613 A10 2.30820 0.00045 -0.01290 -0.00276 -0.01563 2.29257 A11 0.65584 0.00060 0.00026 0.00052 0.00082 0.65666 A12 1.99020 0.00069 -0.01871 -0.00111 -0.01987 1.97033 A13 1.51409 -0.00004 -0.01065 -0.00354 -0.01426 1.49983 A14 1.39324 0.00008 -0.02164 -0.00147 -0.02303 1.37021 A15 1.53303 0.00011 -0.00736 -0.00117 -0.00852 1.52451 A16 2.02256 -0.00006 -0.00289 0.00430 0.00108 2.02364 A17 2.05401 0.00034 0.00168 0.00006 0.00146 2.05546 A18 2.15783 -0.00028 0.00266 -0.00003 0.00265 2.16047 A19 1.73037 -0.00032 -0.00342 -0.00097 -0.00439 1.72598 A20 1.84896 -0.00031 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-2.09065 D102 -2.64105 -0.00025 -0.00725 -0.00079 -0.00825 -2.64930 D103 -1.84510 0.00013 -0.00029 -0.00013 -0.00045 -1.84555 D104 -1.99584 -0.00015 0.00359 -0.00023 0.00328 -1.99257 D105 0.37187 0.00022 -0.00374 -0.00139 -0.00498 0.36689 D106 -1.61445 -0.00017 -0.02129 -0.00234 -0.02352 -1.63797 D107 1.37150 -0.00110 -0.01547 -0.00287 -0.01836 1.35313 D108 0.05218 0.00000 -0.00134 -0.00124 -0.00238 0.04980 D109 0.58025 0.00022 -0.00322 -0.00073 -0.00390 0.57635 D110 2.17520 0.00080 -0.00219 -0.00159 -0.00367 2.17153 D111 0.18888 0.00041 -0.01975 -0.00254 -0.02221 0.16667 D112 -3.10835 -0.00051 -0.01393 -0.00306 -0.01705 -3.12541 D113 1.85551 0.00058 0.00020 -0.00143 -0.00107 1.85444 D114 2.38359 0.00081 -0.00168 -0.00093 -0.00259 2.38099 D115 -1.29614 -0.00027 0.02521 0.00200 0.02726 -1.26889 D116 3.00073 -0.00066 0.00765 0.00105 0.00871 3.00944 D117 -0.29651 -0.00158 0.01347 0.00052 0.01387 -0.28264 D118 -1.61583 -0.00048 0.02760 0.00215 0.02985 -1.58598 D119 -1.08776 -0.00026 0.02572 0.00266 0.02833 -1.05943 D120 1.29742 0.00059 -0.01653 -0.00165 -0.01785 1.27957 D121 -2.15753 -0.00119 -0.01306 -0.00060 -0.01372 -2.17126 D122 1.61461 0.00078 -0.01842 -0.00209 -0.02029 1.59432 D123 -1.84035 -0.00100 -0.01496 -0.00104 -0.01616 -1.85651 D124 0.29356 0.00182 -0.00484 0.00035 -0.00403 0.28953 D125 3.12179 0.00004 -0.00137 0.00140 0.00010 3.12188 D126 -3.00397 0.00093 0.00135 -0.00022 0.00149 -3.00248 D127 -0.17574 -0.00086 0.00481 0.00083 0.00561 -0.17013 D128 -0.99926 0.00048 -0.01333 0.00058 -0.01258 -1.01184 D129 3.09265 -0.00019 -0.00243 -0.00371 -0.00630 3.08635 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.053126 0.001800 NO RMS Displacement 0.006983 0.001200 NO Predicted change in Energy=-6.610379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394781 -3.669648 1.124992 2 6 0 1.115778 -2.323035 1.198529 3 1 0 0.092347 -2.015470 1.072530 4 6 0 2.078451 -1.346357 1.264184 5 1 0 1.811984 -0.309760 1.328664 6 1 0 3.090517 -1.591536 1.517506 7 6 0 2.702909 -1.385127 -1.199483 8 1 0 3.494766 -0.663366 -1.155479 9 1 0 1.736200 -1.012505 -1.473955 10 6 0 2.974643 -2.730156 -1.249133 11 1 0 3.990887 -3.044087 -1.085051 12 6 0 2.005937 -3.705104 -1.325233 13 1 0 1.003363 -3.457569 -1.612621 14 1 0 2.269249 -4.743206 -1.379844 15 1 0 2.367649 -4.040515 1.379574 16 1 0 0.606168 -4.396281 1.104406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377177 0.000000 3 H 2.106037 1.076050 0.000000 4 C 2.425791 1.372934 2.104531 0.000000 5 H 3.391812 2.134224 2.435611 1.072238 0.000000 6 H 2.710744 2.129889 3.060513 1.071710 1.820235 7 C 3.511897 3.024751 3.517728 2.541872 2.888199 8 H 4.318358 3.735697 4.285868 2.885688 3.021218 9 H 3.732493 3.040491 3.192613 2.779569 2.890375 10 C 3.002512 3.100351 3.769420 3.005799 3.722249 11 H 3.466321 3.741778 4.572944 3.472550 4.248551 12 C 2.525544 3.011956 3.502279 3.503432 4.313833 13 H 2.773573 3.033541 3.181137 3.726800 4.383347 14 H 2.862067 3.719642 4.265394 4.308814 5.215415 15 H 1.071833 2.133001 3.061385 2.712091 3.772252 16 H 1.072534 2.137033 2.435834 3.390454 4.266607 6 7 8 9 10 6 H 0.000000 7 C 2.752249 0.000000 8 H 2.858280 1.072339 0.000000 9 H 3.334410 1.071778 1.820955 0.000000 10 C 2.994023 1.373102 2.133289 2.129463 0.000000 11 H 3.113498 2.103362 2.432884 3.059769 1.076210 12 C 3.704679 2.425671 3.390811 2.710161 1.376483 13 H 4.199522 2.711855 3.771424 2.556290 2.132416 14 H 4.359144 3.390765 4.265832 3.769765 2.137062 15 H 2.557158 3.716857 4.370586 4.208349 2.999264 16 H 3.769513 4.332583 5.233137 4.401688 3.731593 11 12 13 14 15 11 H 0.000000 12 C 2.105863 0.000000 13 H 3.061797 1.071924 0.000000 14 H 2.436790 1.072367 1.819208 0.000000 15 H 3.114827 2.749422 3.339811 2.849183 0.000000 16 H 4.251878 2.887945 2.901927 3.009600 1.817993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246916 -1.204681 -0.244529 2 6 0 1.516603 0.011540 0.342575 3 1 0 1.852319 0.011283 1.364914 4 6 0 1.233687 1.221072 -0.242182 5 1 0 1.470141 2.143295 0.251062 6 1 0 1.021971 1.285884 -1.290770 7 6 0 -1.261213 1.204492 0.243937 8 1 0 -1.508184 2.120603 -0.255721 9 1 0 -1.079578 1.273140 1.297979 10 6 0 -1.506122 -0.010753 -0.346495 11 1 0 -1.804752 -0.016219 -1.380428 12 6 0 -1.230014 -1.220975 0.248345 13 1 0 -1.052971 -1.283005 1.303726 14 1 0 -1.456305 -2.144904 -0.246748 15 1 0 1.044802 -1.271169 -1.295032 16 1 0 1.513410 -2.123081 0.241117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5090102 3.0510577 2.0658526 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3231125605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593592170 A.U. after 11 cycles Convg = 0.4705D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005448825 -0.000533371 -0.021025333 2 6 -0.000056121 -0.000195094 0.000977722 3 1 0.000102109 0.000134099 -0.000481988 4 6 0.005054564 -0.000092221 -0.019513572 5 1 -0.000248910 -0.000026823 0.000049211 6 1 -0.000096169 -0.000130601 0.000245316 7 6 -0.004748254 -0.000123154 0.018916343 8 1 -0.000005995 -0.000066146 0.000309125 9 1 -0.000202165 -0.000010279 0.000265611 10 6 0.000211142 0.000169927 -0.000821287 11 1 -0.000033704 -0.000023172 -0.000178858 12 6 -0.005798641 -0.000380237 0.021792528 13 1 -0.000017218 0.000322048 0.000146804 14 1 0.000425406 0.000190447 -0.000155645 15 1 0.000157941 0.000401799 0.000156316 16 1 -0.000192809 0.000362779 -0.000682294 ------------------------------------------------------------------- Cartesian Forces: Max 0.021792528 RMS 0.006074301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004044837 RMS 0.000746366 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.93D-04 DEPred=-6.61D-05 R= 2.91D+00 SS= 1.41D+00 RLast= 2.19D-01 DXNew= 4.1652D+00 6.5656D-01 Trust test= 2.91D+00 RLast= 2.19D-01 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00367 0.00833 0.01506 0.01794 0.01977 Eigenvalues --- 0.02401 0.03285 0.03538 0.03718 0.03799 Eigenvalues --- 0.04159 0.04224 0.04556 0.04659 0.04794 Eigenvalues --- 0.05376 0.06278 0.06381 0.06672 0.06987 Eigenvalues --- 0.07443 0.07755 0.08058 0.09267 0.10138 Eigenvalues --- 0.10222 0.19872 0.21382 0.22637 0.22810 Eigenvalues --- 0.26174 0.26396 0.26680 0.26937 0.27323 Eigenvalues --- 0.28077 0.29153 0.30516 0.31375 0.36151 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.32524280D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53901 -1.20246 0.80697 -0.17421 0.03068 Iteration 1 RMS(Cart)= 0.00155420 RMS(Int)= 0.00003470 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00003444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003444 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60249 0.00086 0.00033 -0.00060 -0.00023 2.60226 R2 5.67393 -0.00179 0.00337 0.00123 0.00459 5.67851 R3 6.55040 -0.00081 0.00306 0.00238 0.00551 6.55591 R4 4.77259 -0.00404 0.00006 0.00000 0.00001 4.77260 R5 5.24129 -0.00246 -0.00545 -0.00107 -0.00649 5.23480 R6 5.40852 -0.00252 0.00224 0.00161 0.00388 5.41240 R7 2.02547 0.00060 0.00017 -0.00013 -0.00003 2.02544 R8 2.02680 0.00085 -0.00027 -0.00002 -0.00032 2.02648 R9 2.03344 0.00048 0.00124 -0.00119 -0.00007 2.03337 R10 2.59447 0.00087 -0.00003 0.00036 0.00036 2.59483 R11 5.71595 -0.00169 0.00224 -0.00007 0.00214 5.71809 R12 7.05945 -0.00014 -0.00405 -0.00007 -0.00409 7.05535 R13 5.74570 -0.00095 -0.00511 -0.00177 -0.00688 5.73882 R14 5.85881 -0.00055 0.00557 0.00209 0.00764 5.86645 R15 7.07094 0.00055 0.00541 0.00241 0.00789 7.07882 R16 5.69177 -0.00202 0.00327 0.00081 0.00406 5.69583 R17 5.73256 -0.00111 -0.00157 -0.00028 -0.00186 5.73070 R18 6.64754 -0.00080 -0.00147 -0.00103 -0.00246 6.64508 R19 7.12317 0.00048 0.00212 0.00023 0.00236 7.12553 R20 6.61835 -0.00094 0.00158 -0.00104 0.00056 6.61891 R21 2.02624 0.00078 -0.00017 0.00025 0.00008 2.02632 R22 2.02524 0.00054 -0.00009 0.00005 -0.00009 2.02515 R23 4.80344 -0.00364 0.00003 0.00000 -0.00001 4.80343 R24 5.45316 -0.00232 -0.00742 -0.00021 -0.00762 5.44554 R25 5.25262 -0.00235 -0.00959 -0.00143 -0.01100 5.24162 R26 5.68014 -0.00184 0.00457 0.00182 0.00636 5.68650 R27 6.56217 -0.00070 0.00588 0.00201 0.00791 6.57008 R28 5.45790 -0.00225 0.00192 0.00103 0.00296 5.46086 R29 5.20100 -0.00212 -0.00350 0.00111 -0.00238 5.19861 R30 5.65788 -0.00090 0.00262 0.00296 0.00557 5.66345 R31 2.02643 0.00078 -0.00013 0.00008 -0.00010 2.02633 R32 2.02537 0.00071 0.00025 -0.00017 -0.00003 2.02534 R33 2.59479 0.00069 0.00049 -0.00092 -0.00042 2.59437 R34 2.03374 0.00034 0.00152 -0.00145 -0.00014 2.03360 R35 2.60118 0.00096 -0.00027 0.00072 0.00046 2.60164 R36 5.66779 -0.00093 -0.00139 0.00154 0.00015 5.66794 R37 7.05169 -0.00017 -0.00503 -0.00024 -0.00528 7.04641 R38 2.02564 0.00072 -0.00023 0.00003 -0.00029 2.02535 R39 2.02648 0.00074 -0.00020 0.00000 -0.00021 2.02627 R40 5.19565 -0.00254 -0.00624 0.00097 -0.00527 5.19039 R41 5.45742 -0.00266 -0.00989 -0.00189 -0.01179 5.44563 A1 2.06622 0.00082 0.00108 0.00035 0.00142 2.06764 A2 2.10544 -0.00009 0.00027 -0.00084 -0.00054 2.10490 A3 2.11124 -0.00041 -0.00106 -0.00032 -0.00132 2.10992 A4 0.75228 0.00056 -0.00031 0.00004 -0.00025 0.75203 A5 0.74451 0.00051 -0.00092 -0.00024 -0.00114 0.74337 A6 0.64804 0.00025 -0.00075 -0.00034 -0.00109 0.64696 A7 1.00343 0.00056 -0.00038 -0.00034 -0.00069 1.00274 A8 0.76824 0.00033 -0.00155 -0.00038 -0.00195 0.76629 A9 1.08613 0.00027 -0.00235 0.00065 -0.00173 1.08440 A10 2.29257 0.00062 -0.00502 -0.00096 -0.00603 2.28654 A11 0.65666 0.00056 0.00060 0.00010 0.00072 0.65738 A12 1.97033 0.00085 -0.00305 0.00070 -0.00230 1.96803 A13 1.49983 0.00013 -0.00625 -0.00115 -0.00743 1.49240 A14 1.37021 0.00030 -0.00394 0.00067 -0.00329 1.36692 A15 1.52451 0.00028 -0.00358 -0.00061 -0.00418 1.52033 A16 2.02364 0.00006 0.00298 0.00115 0.00417 2.02781 A17 2.05546 0.00023 0.00079 -0.00037 0.00040 2.05587 A18 2.16047 -0.00033 0.00079 -0.00026 0.00055 2.16102 A19 1.72598 -0.00036 -0.00091 -0.00048 -0.00139 1.72459 A20 1.84601 -0.00035 -0.00064 -0.00036 -0.00099 1.84502 A21 1.91048 -0.00029 -0.00006 -0.00044 -0.00047 1.91001 A22 2.05913 -0.00001 -0.00215 0.00052 -0.00166 2.05748 A23 1.98768 0.00026 -0.00187 -0.00010 -0.00196 1.98572 A24 1.53875 0.00012 -0.00265 -0.00019 -0.00286 1.53589 A25 2.36660 0.00041 -0.00277 -0.00108 -0.00385 2.36275 A26 1.53393 0.00021 -0.00117 -0.00067 -0.00188 1.53205 A27 1.73074 -0.00032 -0.00060 -0.00005 -0.00064 1.73010 A28 1.91384 -0.00029 -0.00066 0.00003 -0.00061 1.91323 A29 0.59657 0.00013 -0.00019 -0.00069 -0.00089 0.59569 A30 0.82700 0.00050 -0.00015 -0.00012 -0.00027 0.82673 A31 0.92822 0.00050 0.00008 -0.00002 0.00009 0.92830 A32 0.50472 0.00020 0.00047 -0.00004 0.00046 0.50518 A33 0.60770 0.00018 0.00036 -0.00011 0.00026 0.60797 A34 0.66279 0.00015 0.00007 -0.00044 -0.00037 0.66242 A35 1.03288 0.00046 0.00041 -0.00004 0.00037 1.03325 A36 1.16561 0.00049 0.00087 0.00002 0.00091 1.16653 A37 0.70799 0.00032 0.00025 -0.00027 0.00002 0.70801 A38 0.91454 0.00027 0.00020 -0.00069 -0.00046 0.91407 A39 0.92852 0.00054 0.00102 -0.00012 0.00093 0.92944 A40 0.86877 0.00041 0.00138 -0.00003 0.00136 0.87014 A41 0.70980 0.00034 -0.00057 -0.00004 -0.00059 0.70921 A42 0.59725 0.00012 -0.00079 -0.00024 -0.00103 0.59622 A43 0.91581 0.00026 -0.00080 -0.00034 -0.00112 0.91469 A44 0.70561 0.00028 0.00026 0.00006 0.00028 0.70589 A45 2.11339 -0.00031 -0.00134 -0.00063 -0.00194 2.11145 A46 2.10681 -0.00008 0.00025 -0.00010 0.00012 2.10693 A47 2.02822 -0.00003 0.00104 0.00047 0.00148 2.02970 A48 1.51435 0.00029 0.00170 0.00052 0.00223 1.51658 A49 1.48321 0.00019 -0.00041 0.00037 -0.00005 1.48316 A50 2.17664 0.00070 0.00064 0.00011 0.00078 2.17741 A51 2.27864 0.00065 0.00150 -0.00008 0.00141 2.28005 A52 1.35805 0.00035 -0.00284 0.00067 -0.00218 1.35587 A53 1.95692 0.00087 -0.00117 0.00069 -0.00045 1.95648 A54 1.07922 0.00032 -0.00063 0.00099 0.00032 1.07954 A55 0.64607 0.00025 -0.00044 -0.00081 -0.00124 0.64483 A56 0.65343 0.00052 0.00124 0.00009 0.00136 0.65479 A57 0.73996 0.00047 0.00007 -0.00025 -0.00017 0.73979 A58 0.76432 0.00036 -0.00022 -0.00060 -0.00085 0.76348 A59 0.75000 0.00054 0.00046 -0.00033 0.00016 0.75016 A60 1.00048 0.00055 0.00043 -0.00073 -0.00026 1.00022 A61 0.73717 0.00048 -0.00061 -0.00009 -0.00068 0.73649 A62 0.74955 0.00049 -0.00003 0.00000 -0.00001 0.74954 A63 0.63413 0.00025 -0.00014 0.00014 0.00001 0.63414 A64 0.75604 0.00033 -0.00086 0.00005 -0.00082 0.75522 A65 0.99259 0.00052 0.00026 0.00000 0.00027 0.99286 A66 2.26804 0.00059 -0.00368 0.00000 -0.00369 2.26436 A67 1.11334 0.00018 -0.00410 -0.00072 -0.00484 1.10851 A68 0.65548 0.00050 0.00017 0.00002 0.00020 0.65568 A69 1.51202 0.00026 -0.00280 -0.00006 -0.00286 1.50917 A70 1.38624 0.00018 -0.00580 -0.00074 -0.00655 1.37969 A71 2.04588 0.00077 0.00168 0.00100 0.00268 2.04856 A72 1.47663 0.00020 -0.00478 0.00006 -0.00474 1.47189 A73 1.98877 0.00067 -0.00508 -0.00079 -0.00586 1.98292 A74 2.02924 -0.00009 0.00110 0.00005 0.00111 2.03035 A75 2.11141 -0.00029 -0.00041 0.00012 -0.00014 2.11126 A76 2.10574 0.00002 0.00124 -0.00024 0.00101 2.10676 A77 0.59163 0.00018 0.00020 -0.00036 -0.00017 0.59146 A78 0.83120 0.00050 -0.00037 -0.00034 -0.00070 0.83050 A79 0.93812 0.00048 -0.00008 -0.00047 -0.00053 0.93760 A80 1.74547 -0.00028 -0.00144 -0.00095 -0.00239 1.74308 A81 0.71322 0.00030 -0.00055 -0.00027 -0.00080 0.71243 A82 0.71375 0.00031 -0.00021 -0.00054 -0.00072 0.71303 A83 0.60965 0.00019 0.00028 -0.00014 0.00014 0.60979 A84 0.59119 0.00013 -0.00046 -0.00001 -0.00048 0.59071 A85 0.91264 0.00025 -0.00045 -0.00022 -0.00066 0.91199 A86 2.32327 0.00054 -0.00003 0.00088 0.00083 2.32411 A87 0.91254 0.00030 0.00030 -0.00057 -0.00025 0.91228 A88 0.66139 0.00018 0.00014 -0.00036 -0.00024 0.66115 A89 1.73400 -0.00042 -0.00107 -0.00056 -0.00163 1.73237 A90 0.93719 0.00049 0.00016 -0.00074 -0.00055 0.93664 A91 1.03438 0.00045 0.00034 -0.00019 0.00016 1.03454 A92 1.50425 0.00032 0.00082 0.00077 0.00154 1.50579 A93 1.92590 -0.00043 -0.00119 -0.00084 -0.00201 1.92388 A94 0.88161 0.00036 0.00066 -0.00085 -0.00017 0.88145 A95 1.17186 0.00046 0.00100 -0.00029 0.00074 1.17259 A96 2.05680 0.00020 0.00043 -0.00042 -0.00001 2.05679 A97 2.16101 -0.00027 0.00097 -0.00015 0.00086 2.16187 A98 1.93501 -0.00026 -0.00134 -0.00140 -0.00271 1.93231 A99 1.86393 -0.00031 -0.00118 -0.00085 -0.00202 1.86191 A100 2.05597 -0.00003 -0.00187 0.00050 -0.00141 2.05457 A101 1.50078 0.00022 -0.00041 0.00130 0.00088 1.50165 A102 1.95297 0.00037 0.00040 0.00133 0.00173 1.95471 A103 0.50266 0.00023 0.00104 0.00026 0.00132 0.50398 A104 0.71427 0.00027 -0.00024 -0.00034 -0.00064 0.71364 A105 0.63814 0.00032 0.00021 -0.00026 -0.00004 0.63810 A106 2.16450 0.00081 0.00093 0.00068 0.00163 2.16614 A107 0.75327 0.00056 0.00014 -0.00044 -0.00028 0.75299 A108 0.74015 0.00052 0.00012 -0.00013 0.00000 0.74015 A109 1.11643 0.00025 -0.00249 -0.00047 -0.00299 1.11344 A110 2.26016 0.00079 0.00239 0.00079 0.00319 2.26335 A111 0.99705 0.00061 0.00065 -0.00044 0.00024 0.99729 A112 0.75926 0.00041 0.00011 -0.00029 -0.00020 0.75906 A113 2.10538 -0.00014 -0.00075 -0.00018 -0.00097 2.10441 A114 2.11259 -0.00034 -0.00203 -0.00076 -0.00269 2.10990 A115 2.02590 0.00000 0.00278 0.00074 0.00344 2.02933 A116 1.99871 0.00086 -0.00241 -0.00065 -0.00300 1.99571 A117 1.39742 0.00028 -0.00400 -0.00074 -0.00476 1.39266 A118 1.47033 0.00026 0.00003 0.00098 0.00102 1.47135 A119 1.50091 0.00038 0.00226 0.00108 0.00338 1.50429 A120 0.65494 0.00059 0.00165 0.00032 0.00201 0.65695 D1 1.66579 0.00005 -0.00145 -0.00056 -0.00203 1.66376 D2 -1.33627 0.00093 0.00367 0.00034 0.00401 -1.33226 D3 -0.36694 -0.00021 0.00186 0.00012 0.00198 -0.36496 D4 -0.57912 -0.00017 0.00104 0.00019 0.00124 -0.57788 D5 -0.05322 -0.00003 0.00141 0.00010 0.00153 -0.05168 D6 -2.98978 0.00091 -0.00576 0.00005 -0.00572 -2.99549 D7 0.29135 0.00178 -0.00064 0.00095 0.00032 0.29167 D8 1.26068 0.00064 -0.00244 0.00073 -0.00171 1.25898 D9 1.04850 0.00068 -0.00326 0.00080 -0.00246 1.04605 D10 1.57441 0.00083 -0.00290 0.00070 -0.00216 1.57225 D11 -0.17105 -0.00066 0.00338 0.00024 0.00357 -0.16748 D12 3.11008 0.00021 0.00850 0.00114 0.00961 3.11969 D13 -2.20378 -0.00093 0.00670 0.00092 0.00758 -2.19619 D14 -2.41596 -0.00089 0.00588 0.00099 0.00683 -2.40912 D15 -1.89005 -0.00074 0.00624 0.00089 0.00713 -1.88292 D16 1.24906 0.00012 0.00042 -0.00018 0.00020 1.24925 D17 2.10252 -0.00021 0.00000 0.00017 0.00014 2.10266 D18 2.54780 -0.00013 -0.00042 0.00018 -0.00025 2.54756 D19 1.65970 -0.00005 0.00144 0.00037 0.00179 1.66149 D20 2.23639 0.00039 0.00205 0.00010 0.00213 2.23852 D21 3.08985 0.00006 0.00163 0.00044 0.00208 3.09193 D22 -2.74805 0.00014 0.00122 0.00045 0.00169 -2.74636 D23 2.64703 0.00022 0.00308 0.00064 0.00372 2.65075 D24 2.08385 -0.00008 0.00017 0.00097 0.00108 2.08493 D25 1.83936 -0.00020 -0.00013 0.00058 0.00041 1.83977 D26 2.64577 0.00019 0.00090 0.00096 0.00181 2.64758 D27 -1.84388 0.00011 -0.00157 0.00158 -0.00002 -1.84390 D28 2.67199 0.00004 -0.00576 -0.00087 -0.00658 2.66540 D29 -1.90599 0.00003 0.00064 0.00043 0.00095 -1.90504 D30 -3.13244 -0.00015 -0.00095 -0.00008 -0.00103 -3.13347 D31 -0.28168 -0.00184 -0.00114 -0.00105 -0.00218 -0.28386 D32 0.14896 0.00071 0.00401 0.00089 0.00486 0.15382 D33 2.99973 -0.00098 0.00382 -0.00008 0.00371 3.00343 D34 2.18206 0.00101 0.00103 0.00026 0.00130 2.18337 D35 -1.25036 -0.00068 0.00084 -0.00071 0.00015 -1.25021 D36 1.86570 0.00079 0.00120 0.00032 0.00150 1.86720 D37 -1.56672 -0.00090 0.00101 -0.00065 0.00034 -1.56638 D38 -2.65725 -0.00020 -0.00214 -0.00017 -0.00232 -2.65957 D39 -1.66600 0.00002 -0.00151 -0.00010 -0.00161 -1.66761 D40 -2.22731 -0.00037 -0.00243 -0.00056 -0.00295 -2.23026 D41 -1.23606 -0.00014 -0.00181 -0.00049 -0.00224 -1.23829 D42 -3.09681 -0.00001 -0.00112 -0.00026 -0.00137 -3.09818 D43 -2.10556 0.00021 -0.00049 -0.00018 -0.00066 -2.10622 D44 2.73996 -0.00013 -0.00087 -0.00023 -0.00114 2.73883 D45 -2.55197 0.00009 -0.00025 -0.00016 -0.00042 -2.55240 D46 0.90016 -0.00009 -0.00342 0.00000 -0.00343 0.89672 D47 2.32040 -0.00004 -0.00146 -0.00075 -0.00223 2.31817 D48 3.13733 0.00003 0.00047 0.00022 0.00069 3.13803 D49 1.72629 -0.00007 -0.00293 0.00020 -0.00270 1.72359 D50 -3.13666 -0.00002 -0.00097 -0.00055 -0.00150 -3.13815 D51 -2.31972 0.00006 0.00097 0.00042 0.00143 -2.31830 D52 3.13220 0.00003 -0.00008 0.00045 0.00036 3.13256 D53 -1.73074 0.00007 0.00188 -0.00030 0.00156 -1.72918 D54 -0.91381 0.00015 0.00381 0.00067 0.00449 -0.90932 D55 2.12382 -0.00004 -0.00177 -0.00088 -0.00268 2.12114 D56 1.66522 -0.00006 0.00107 -0.00057 0.00049 1.66571 D57 2.65169 0.00025 0.00353 0.00027 0.00384 2.65554 D58 2.56019 -0.00020 -0.00270 -0.00095 -0.00367 2.55652 D59 2.10160 -0.00022 0.00014 -0.00063 -0.00050 2.10110 D60 3.08806 0.00009 0.00261 0.00021 0.00285 3.09092 D61 2.40702 -0.00019 -0.00360 -0.00083 -0.00447 2.40255 D62 1.94842 -0.00021 -0.00077 -0.00051 -0.00130 1.94712 D63 2.93489 0.00011 0.00170 0.00033 0.00205 2.93694 D64 3.00480 -0.00013 -0.00318 -0.00086 -0.00402 3.00078 D65 2.54621 -0.00015 -0.00034 -0.00054 -0.00086 2.54535 D66 -2.75051 0.00016 0.00212 0.00030 0.00250 -2.74801 D67 1.69187 0.00014 -0.00242 0.00014 -0.00235 1.68952 D68 1.23327 0.00012 0.00042 0.00045 0.00082 1.23409 D69 2.21974 0.00043 0.00288 0.00130 0.00417 2.22391 D70 1.00338 -0.00062 0.00098 -0.00008 0.00091 1.00428 D71 -2.09385 0.00017 0.00028 -0.00056 -0.00024 -2.09409 D72 -2.65674 -0.00008 -0.00005 -0.00044 -0.00046 -2.65721 D73 -1.84433 0.00025 -0.00009 -0.00041 -0.00049 -1.84481 D74 -2.64936 -0.00009 0.00341 -0.00053 0.00291 -2.64645 D75 1.82981 0.00008 0.00389 -0.00006 0.00385 1.83366 D76 2.09175 -0.00003 0.00058 -0.00039 0.00015 2.09190 D77 -1.82311 0.00009 -0.00143 -0.00030 -0.00174 -1.82485 D78 2.65583 0.00015 -0.00247 -0.00069 -0.00315 2.65268 D79 1.84302 -0.00016 0.00028 -0.00066 -0.00039 1.84263 D80 2.65126 0.00023 0.00217 0.00014 0.00231 2.65357 D81 1.89852 0.00002 -0.00050 -0.00023 -0.00061 1.89791 D82 -0.05828 -0.00003 -0.00258 0.00046 -0.00216 -0.06044 D83 1.99745 0.00016 -0.00186 0.00026 -0.00161 1.99584 D84 -2.56171 0.00014 0.00192 0.00068 0.00262 -2.55909 D85 -1.70751 -0.00011 0.00263 0.00044 0.00311 -1.70440 D86 -2.11603 -0.00011 0.00065 0.00023 0.00089 -2.11514 D87 -3.00746 0.00006 0.00219 0.00048 0.00267 -3.00480 D88 -2.41264 0.00015 0.00333 0.00087 0.00423 -2.40841 D89 -3.09620 -0.00005 -0.00213 0.00002 -0.00215 -3.09835 D90 -2.24199 -0.00030 -0.00143 -0.00022 -0.00166 -2.24366 D91 -2.65052 -0.00029 -0.00341 -0.00044 -0.00388 -2.65440 D92 2.74123 -0.00013 -0.00186 -0.00019 -0.00210 2.73913 D93 -2.94713 -0.00004 -0.00073 0.00020 -0.00055 -2.94767 D94 -2.11005 0.00020 -0.00050 0.00050 0.00001 -2.11004 D95 -1.25584 -0.00005 0.00021 0.00026 0.00049 -1.25534 D96 -1.66436 -0.00005 -0.00178 0.00004 -0.00172 -1.66609 D97 -2.55580 0.00011 -0.00023 0.00029 0.00006 -2.55574 D98 -1.96097 0.00021 0.00091 0.00068 0.00161 -1.95936 D99 -2.66078 -0.00014 0.00189 0.00072 0.00255 -2.65823 D100 1.84907 -0.00011 0.00152 -0.00072 0.00081 1.84987 D101 -2.09065 0.00005 -0.00089 0.00013 -0.00071 -2.09136 D102 -2.64930 -0.00019 -0.00218 -0.00032 -0.00249 -2.65179 D103 -1.84555 0.00015 -0.00075 0.00034 -0.00040 -1.84595 D104 -1.99257 -0.00022 0.00083 -0.00049 0.00036 -1.99221 D105 0.36689 0.00022 -0.00198 -0.00033 -0.00232 0.36457 D106 -1.63797 -0.00019 -0.00066 -0.00096 -0.00160 -1.63957 D107 1.35313 -0.00102 -0.00461 -0.00143 -0.00607 1.34706 D108 0.04980 0.00002 -0.00171 -0.00037 -0.00210 0.04770 D109 0.57635 0.00021 -0.00079 -0.00021 -0.00102 0.57533 D110 2.17153 0.00094 -0.00471 0.00042 -0.00428 2.16726 D111 0.16667 0.00054 -0.00338 -0.00021 -0.00356 0.16311 D112 -3.12541 -0.00030 -0.00734 -0.00069 -0.00803 -3.13344 D113 1.85444 0.00074 -0.00444 0.00038 -0.00406 1.85038 D114 2.38099 0.00093 -0.00352 0.00053 -0.00298 2.37801 D115 -1.26889 -0.00050 0.00375 0.00013 0.00388 -1.26501 D116 3.00944 -0.00091 0.00507 -0.00050 0.00460 3.01404 D117 -0.28264 -0.00175 0.00112 -0.00097 0.00012 -0.28252 D118 -1.58598 -0.00070 0.00402 0.00009 0.00410 -1.58188 D119 -1.05943 -0.00052 0.00494 0.00025 0.00518 -1.05425 D120 1.27957 0.00073 -0.00160 -0.00007 -0.00169 1.27789 D121 -2.17126 -0.00111 -0.00123 -0.00074 -0.00195 -2.17321 D122 1.59432 0.00093 -0.00196 -0.00013 -0.00208 1.59224 D123 -1.85651 -0.00091 -0.00159 -0.00079 -0.00235 -1.85885 D124 0.28953 0.00188 0.00128 0.00109 0.00238 0.29191 D125 3.12188 0.00004 0.00165 0.00043 0.00212 3.12400 D126 -3.00248 0.00106 -0.00252 0.00054 -0.00198 -3.00446 D127 -0.17013 -0.00078 -0.00215 -0.00012 -0.00224 -0.17237 D128 -1.01184 0.00061 -0.00187 0.00086 -0.00104 -1.01288 D129 3.08635 -0.00023 -0.00511 -0.00071 -0.00582 3.08053 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.011691 0.001800 NO RMS Displacement 0.001554 0.001200 NO Predicted change in Energy=-1.025289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394614 -3.668932 1.125688 2 6 0 1.115879 -2.322459 1.200536 3 1 0 0.093113 -2.013920 1.071867 4 6 0 2.078355 -1.345171 1.263982 5 1 0 1.809509 -0.309156 1.328629 6 1 0 3.090802 -1.589513 1.516382 7 6 0 2.703105 -1.386398 -1.199565 8 1 0 3.495144 -0.665176 -1.151437 9 1 0 1.735316 -1.012429 -1.468283 10 6 0 2.974485 -2.731161 -1.252178 11 1 0 3.990727 -3.045597 -1.089545 12 6 0 2.006033 -3.707000 -1.324437 13 1 0 1.002721 -3.459356 -1.608568 14 1 0 2.272655 -4.744116 -1.379546 15 1 0 2.368243 -4.039415 1.377840 16 1 0 0.604928 -4.393922 1.098219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377056 0.000000 3 H 2.106149 1.076012 0.000000 4 C 2.426209 1.373127 2.103644 0.000000 5 H 3.391374 2.133289 2.432728 1.072280 0.000000 6 H 2.711766 2.130091 3.060041 1.071661 1.821065 7 C 3.511255 3.025885 3.516425 2.541865 2.889763 8 H 4.315098 3.733532 4.282056 2.881655 3.019742 9 H 3.728508 3.036853 3.186248 2.773746 2.884929 10 C 3.004939 3.104394 3.770667 3.009167 3.726104 11 H 3.469237 3.745951 4.574653 3.476738 4.253632 12 C 2.525549 3.014103 3.502578 3.504766 4.315406 13 H 2.770137 3.032557 3.178270 3.725360 4.381985 14 H 2.864119 3.722819 4.267763 4.310316 5.217048 15 H 1.071817 2.132555 3.061448 2.712185 3.772193 16 H 1.072366 2.136001 2.434555 3.390184 4.264906 6 7 8 9 10 6 H 0.000000 7 C 2.750988 0.000000 8 H 2.852218 1.072288 0.000000 9 H 3.328452 1.071764 1.821530 0.000000 10 C 2.996968 1.372882 2.132963 2.129855 0.000000 11 H 3.117836 2.103097 2.432249 3.060081 1.076135 12 C 3.705499 2.426252 3.391175 2.711953 1.376728 13 H 4.197821 2.712148 3.772079 2.558090 2.131932 14 H 4.359734 3.389979 4.264301 3.771220 2.135597 15 H 2.557988 3.713981 4.364932 4.202815 2.999342 16 H 3.770827 4.327513 5.226648 4.393086 3.728799 11 12 13 14 15 11 H 0.000000 12 C 2.105146 0.000000 13 H 3.060843 1.071771 0.000000 14 H 2.433278 1.072257 1.820932 0.000000 15 H 3.115785 2.746634 3.334629 2.847617 0.000000 16 H 4.250638 2.881704 2.891081 3.007203 1.820204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243485 -1.207973 -0.245200 2 6 0 1.518661 0.007376 0.340881 3 1 0 1.852404 0.006982 1.363826 4 6 0 1.237519 1.218228 -0.242449 5 1 0 1.478469 2.138451 0.252441 6 1 0 1.024404 1.284576 -1.290608 7 6 0 -1.257286 1.207696 0.244291 8 1 0 -1.497911 2.124395 -0.257272 9 1 0 -1.068992 1.277090 1.297100 10 6 0 -1.509136 -0.006760 -0.344328 11 1 0 -1.809794 -0.011824 -1.377597 12 6 0 -1.233362 -1.218434 0.248274 13 1 0 -1.052580 -1.280942 1.302837 14 1 0 -1.464821 -2.139769 -0.249022 15 1 0 1.037978 -1.273372 -1.295096 16 1 0 1.501566 -2.126385 0.244578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5095587 3.0490801 2.0644427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3061691839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593613267 A.U. after 9 cycles Convg = 0.9725D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005520635 -0.000302704 -0.021482818 2 6 0.000157851 0.000062571 0.000278106 3 1 -0.000018153 0.000014310 -0.000264185 4 6 0.004864489 -0.000360236 -0.019213680 5 1 -0.000014506 0.000012968 -0.000011321 6 1 -0.000075511 -0.000052598 0.000326290 7 6 -0.004926732 0.000128280 0.019311908 8 1 -0.000023392 -0.000002767 -0.000009503 9 1 -0.000085403 -0.000020166 -0.000004423 10 6 0.000071052 -0.000068489 -0.000197800 11 1 0.000099080 0.000049870 -0.000304581 12 6 -0.005426009 0.000212893 0.021627371 13 1 -0.000115995 0.000064094 0.000012826 14 1 0.000059630 0.000029611 -0.000176635 15 1 -0.000059586 0.000152442 0.000364614 16 1 -0.000027449 0.000079920 -0.000256169 ------------------------------------------------------------------- Cartesian Forces: Max 0.021627371 RMS 0.006090033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004066472 RMS 0.000747888 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.11D-05 DEPred=-1.03D-05 R= 2.06D+00 SS= 1.41D+00 RLast= 4.98D-02 DXNew= 4.1652D+00 1.4933D-01 Trust test= 2.06D+00 RLast= 4.98D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00387 0.00816 0.01387 0.01506 0.01971 Eigenvalues --- 0.02421 0.03287 0.03447 0.03682 0.03760 Eigenvalues --- 0.04111 0.04225 0.04335 0.04568 0.04677 Eigenvalues --- 0.05233 0.06205 0.06324 0.06514 0.06688 Eigenvalues --- 0.07254 0.07753 0.08056 0.09219 0.10150 Eigenvalues --- 0.10208 0.19817 0.21321 0.22684 0.22840 Eigenvalues --- 0.26181 0.26404 0.26715 0.26979 0.27264 Eigenvalues --- 0.28053 0.29152 0.30577 0.31363 0.35971 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.28524069D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43272 -0.45226 -0.04894 0.10078 -0.03230 Iteration 1 RMS(Cart)= 0.00068664 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001082 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60226 0.00093 -0.00016 0.00008 -0.00008 2.60218 R2 5.67851 -0.00187 0.00094 0.00010 0.00105 5.67956 R3 6.55591 -0.00079 0.00128 0.00189 0.00315 6.55905 R4 4.77260 -0.00407 0.00000 0.00000 0.00000 4.77259 R5 5.23480 -0.00242 -0.00130 -0.00046 -0.00177 5.23303 R6 5.41240 -0.00254 0.00099 0.00133 0.00232 5.41472 R7 2.02544 0.00057 -0.00001 0.00003 0.00002 2.02546 R8 2.02648 0.00088 -0.00020 0.00007 -0.00011 2.02636 R9 2.03337 0.00051 -0.00008 0.00020 0.00017 2.03354 R10 2.59483 0.00083 -0.00011 -0.00002 -0.00014 2.59470 R11 5.71809 -0.00176 0.00009 -0.00119 -0.00109 5.71701 R12 7.05535 -0.00014 -0.00155 -0.00102 -0.00257 7.05278 R13 5.73882 -0.00094 -0.00183 -0.00193 -0.00376 5.73506 R14 5.86645 -0.00067 0.00188 0.00072 0.00263 5.86909 R15 7.07882 0.00052 0.00203 0.00234 0.00434 7.08317 R16 5.69583 -0.00207 0.00112 0.00049 0.00162 5.69745 R17 5.73070 -0.00105 -0.00050 0.00006 -0.00043 5.73027 R18 6.64508 -0.00075 -0.00136 -0.00168 -0.00305 6.64203 R19 7.12553 0.00046 0.00015 -0.00001 0.00013 7.12566 R20 6.61891 -0.00095 -0.00019 -0.00041 -0.00062 6.61829 R21 2.02632 0.00081 -0.00008 0.00009 0.00001 2.02633 R22 2.02515 0.00052 -0.00003 0.00011 0.00009 2.02524 R23 4.80343 -0.00365 -0.00001 0.00000 -0.00001 4.80342 R24 5.44554 -0.00223 -0.00202 -0.00013 -0.00216 5.44338 R25 5.24162 -0.00227 -0.00245 -0.00046 -0.00291 5.23871 R26 5.68650 -0.00188 0.00190 0.00163 0.00354 5.69004 R27 6.57008 -0.00070 0.00228 0.00293 0.00518 6.57527 R28 5.46086 -0.00230 0.00079 0.00030 0.00108 5.46194 R29 5.19861 -0.00208 0.00013 0.00177 0.00189 5.20050 R30 5.66345 -0.00089 0.00224 0.00315 0.00539 5.66884 R31 2.02633 0.00077 -0.00011 0.00012 0.00002 2.02635 R32 2.02534 0.00064 0.00001 0.00007 0.00009 2.02543 R33 2.59437 0.00081 -0.00036 0.00010 -0.00026 2.59411 R34 2.03360 0.00040 -0.00007 0.00028 0.00028 2.03388 R35 2.60164 0.00093 -0.00001 0.00010 0.00009 2.60173 R36 5.66794 -0.00089 0.00029 0.00172 0.00202 5.66996 R37 7.04641 -0.00014 -0.00203 -0.00097 -0.00300 7.04341 R38 2.02535 0.00075 -0.00011 0.00017 0.00008 2.02543 R39 2.02627 0.00084 -0.00020 0.00014 -0.00005 2.02622 R40 5.19039 -0.00248 -0.00045 0.00174 0.00129 5.19167 R41 5.44563 -0.00257 -0.00352 -0.00147 -0.00501 5.44063 A1 2.06764 0.00080 0.00039 0.00011 0.00051 2.06815 A2 2.10490 -0.00003 -0.00068 -0.00004 -0.00071 2.10419 A3 2.10992 -0.00035 -0.00084 0.00011 -0.00075 2.10918 A4 0.75203 0.00058 -0.00022 0.00012 -0.00010 0.75194 A5 0.74337 0.00053 -0.00040 -0.00005 -0.00045 0.74292 A6 0.64696 0.00027 -0.00026 -0.00013 -0.00040 0.64655 A7 1.00274 0.00059 -0.00028 -0.00004 -0.00032 1.00242 A8 0.76629 0.00037 -0.00063 -0.00009 -0.00072 0.76558 A9 1.08440 0.00032 -0.00023 0.00095 0.00073 1.08513 A10 2.28654 0.00066 -0.00160 -0.00093 -0.00253 2.28401 A11 0.65738 0.00056 0.00033 -0.00010 0.00023 0.65761 A12 1.96803 0.00089 -0.00009 0.00100 0.00090 1.96894 A13 1.49240 0.00018 -0.00212 -0.00088 -0.00301 1.48939 A14 1.36692 0.00033 -0.00033 0.00100 0.00066 1.36759 A15 1.52033 0.00029 -0.00100 -0.00084 -0.00184 1.51849 A16 2.02781 -0.00006 0.00197 -0.00015 0.00187 2.02969 A17 2.05587 0.00017 0.00012 -0.00010 -0.00002 2.05585 A18 2.16102 -0.00033 0.00010 -0.00023 -0.00014 2.16089 A19 1.72459 -0.00032 -0.00044 -0.00020 -0.00065 1.72394 A20 1.84502 -0.00032 -0.00036 -0.00013 -0.00050 1.84452 A21 1.91001 -0.00027 -0.00022 -0.00011 -0.00033 1.90968 A22 2.05748 0.00006 -0.00035 0.00030 -0.00008 2.05739 A23 1.98572 0.00032 -0.00063 -0.00033 -0.00095 1.98477 A24 1.53589 0.00019 -0.00094 -0.00050 -0.00144 1.53445 A25 2.36275 0.00046 -0.00126 -0.00078 -0.00205 2.36071 A26 1.53205 0.00022 -0.00073 -0.00061 -0.00135 1.53070 A27 1.73010 -0.00029 -0.00004 0.00035 0.00030 1.73040 A28 1.91323 -0.00023 -0.00020 0.00054 0.00034 1.91357 A29 0.59569 0.00015 -0.00027 -0.00019 -0.00047 0.59521 A30 0.82673 0.00052 -0.00009 0.00002 -0.00008 0.82665 A31 0.92830 0.00054 -0.00017 0.00015 -0.00003 0.92827 A32 0.50518 0.00019 0.00017 0.00008 0.00025 0.50544 A33 0.60797 0.00019 0.00005 0.00012 0.00016 0.60813 A34 0.66242 0.00016 -0.00015 -0.00004 -0.00019 0.66222 A35 1.03325 0.00047 0.00007 0.00009 0.00016 1.03341 A36 1.16653 0.00052 0.00005 0.00020 0.00025 1.16677 A37 0.70801 0.00033 -0.00004 0.00008 0.00004 0.70805 A38 0.91407 0.00028 -0.00016 -0.00012 -0.00028 0.91379 A39 0.92944 0.00055 0.00018 0.00006 0.00024 0.92969 A40 0.87014 0.00044 0.00009 0.00015 0.00025 0.87038 A41 0.70921 0.00037 -0.00029 0.00004 -0.00025 0.70896 A42 0.59622 0.00014 -0.00027 -0.00012 -0.00039 0.59582 A43 0.91469 0.00030 -0.00037 -0.00010 -0.00048 0.91421 A44 0.70589 0.00028 0.00008 0.00009 0.00017 0.70607 A45 2.11145 -0.00028 -0.00060 -0.00003 -0.00064 2.11081 A46 2.10693 -0.00004 -0.00028 0.00000 -0.00029 2.10664 A47 2.02970 -0.00009 0.00073 -0.00011 0.00062 2.03032 A48 1.51658 0.00025 0.00069 0.00003 0.00072 1.51730 A49 1.48316 0.00018 0.00001 0.00016 0.00017 1.48333 A50 2.17741 0.00070 0.00016 -0.00002 0.00014 2.17755 A51 2.28005 0.00062 0.00034 -0.00024 0.00011 2.28016 A52 1.35587 0.00038 -0.00011 0.00095 0.00083 1.35671 A53 1.95648 0.00088 0.00026 0.00099 0.00125 1.95773 A54 1.07954 0.00034 0.00036 0.00096 0.00132 1.08086 A55 0.64483 0.00027 -0.00041 -0.00035 -0.00077 0.64406 A56 0.65479 0.00050 0.00034 0.00006 0.00039 0.65519 A57 0.73979 0.00049 -0.00014 -0.00010 -0.00023 0.73956 A58 0.76348 0.00037 -0.00035 -0.00027 -0.00062 0.76286 A59 0.75016 0.00054 -0.00007 -0.00010 -0.00016 0.75000 A60 1.00022 0.00055 -0.00018 -0.00028 -0.00046 0.99976 A61 0.73649 0.00049 -0.00021 0.00008 -0.00014 0.73635 A62 0.74954 0.00050 -0.00011 0.00004 -0.00007 0.74947 A63 0.63414 0.00026 0.00008 0.00035 0.00043 0.63457 A64 0.75522 0.00036 -0.00020 0.00029 0.00009 0.75531 A65 0.99286 0.00052 0.00005 0.00022 0.00028 0.99314 A66 2.26436 0.00065 -0.00086 0.00012 -0.00076 2.26360 A67 1.10851 0.00022 -0.00112 -0.00056 -0.00168 1.10683 A68 0.65568 0.00049 0.00007 -0.00010 -0.00003 0.65565 A69 1.50917 0.00030 -0.00066 -0.00018 -0.00084 1.50832 A70 1.37969 0.00025 -0.00151 -0.00018 -0.00170 1.37798 A71 2.04856 0.00073 0.00085 0.00072 0.00157 2.05013 A72 1.47189 0.00025 -0.00114 0.00007 -0.00107 1.47082 A73 1.98292 0.00073 -0.00134 -0.00036 -0.00171 1.98121 A74 2.03035 -0.00008 0.00028 -0.00003 0.00029 2.03065 A75 2.11126 -0.00028 -0.00012 -0.00004 -0.00018 2.11109 A76 2.10676 -0.00001 0.00018 -0.00003 0.00017 2.10692 A77 0.59146 0.00019 -0.00001 0.00002 0.00001 0.59147 A78 0.83050 0.00051 -0.00024 -0.00018 -0.00043 0.83008 A79 0.93760 0.00050 -0.00036 -0.00034 -0.00070 0.93690 A80 1.74308 -0.00025 -0.00075 -0.00075 -0.00151 1.74156 A81 0.71243 0.00031 -0.00035 -0.00022 -0.00056 0.71186 A82 0.71303 0.00034 -0.00033 -0.00014 -0.00046 0.71257 A83 0.60979 0.00022 -0.00003 0.00013 0.00010 0.60989 A84 0.59071 0.00015 -0.00009 0.00010 0.00001 0.59072 A85 0.91199 0.00027 -0.00021 -0.00004 -0.00026 0.91173 A86 2.32411 0.00058 0.00027 0.00110 0.00137 2.32548 A87 0.91228 0.00031 -0.00011 -0.00005 -0.00017 0.91212 A88 0.66115 0.00019 -0.00016 0.00008 -0.00009 0.66106 A89 1.73237 -0.00040 -0.00039 -0.00015 -0.00055 1.73182 A90 0.93664 0.00052 -0.00043 -0.00036 -0.00079 0.93585 A91 1.03454 0.00047 -0.00004 0.00002 -0.00003 1.03451 A92 1.50579 0.00033 0.00039 0.00084 0.00123 1.50703 A93 1.92388 -0.00039 -0.00065 -0.00037 -0.00103 1.92286 A94 0.88145 0.00040 -0.00052 -0.00050 -0.00102 0.88043 A95 1.17259 0.00048 0.00000 -0.00015 -0.00015 1.17244 A96 2.05679 0.00016 -0.00006 0.00001 -0.00008 2.05671 A97 2.16187 -0.00029 0.00026 -0.00029 -0.00004 2.16183 A98 1.93231 -0.00022 -0.00107 -0.00093 -0.00200 1.93030 A99 1.86191 -0.00027 -0.00074 -0.00058 -0.00132 1.86059 A100 2.05457 0.00003 -0.00028 0.00030 -0.00002 2.05454 A101 1.50165 0.00027 0.00024 0.00102 0.00127 1.50292 A102 1.95471 0.00040 0.00063 0.00093 0.00157 1.95628 A103 0.50398 0.00020 0.00058 0.00014 0.00072 0.50470 A104 0.71364 0.00027 -0.00023 -0.00031 -0.00053 0.71311 A105 0.63810 0.00033 0.00002 0.00008 0.00010 0.63820 A106 2.16614 0.00081 0.00041 0.00068 0.00109 2.16723 A107 0.75299 0.00058 -0.00027 -0.00013 -0.00039 0.75260 A108 0.74015 0.00055 -0.00012 0.00010 -0.00003 0.74012 A109 1.11344 0.00030 -0.00085 -0.00033 -0.00118 1.11225 A110 2.26335 0.00075 0.00098 0.00063 0.00161 2.26496 A111 0.99729 0.00062 -0.00005 -0.00002 -0.00006 0.99723 A112 0.75906 0.00043 -0.00020 0.00012 -0.00008 0.75898 A113 2.10441 -0.00003 -0.00082 0.00026 -0.00057 2.10385 A114 2.10990 -0.00030 -0.00106 0.00000 -0.00107 2.10883 A115 2.02933 -0.00014 0.00179 -0.00039 0.00140 2.03073 A116 1.99571 0.00087 -0.00060 -0.00043 -0.00102 1.99468 A117 1.39266 0.00030 -0.00104 -0.00040 -0.00144 1.39122 A118 1.47135 0.00024 0.00037 0.00082 0.00118 1.47253 A119 1.50429 0.00032 0.00118 0.00051 0.00169 1.50598 A120 0.65695 0.00056 0.00069 0.00001 0.00070 0.65766 D1 1.66376 0.00009 -0.00071 -0.00092 -0.00164 1.66212 D2 -1.33226 0.00086 0.00100 -0.00070 0.00031 -1.33195 D3 -0.36496 -0.00023 0.00061 -0.00027 0.00034 -0.36462 D4 -0.57788 -0.00019 0.00040 -0.00027 0.00012 -0.57776 D5 -0.05168 -0.00005 0.00051 -0.00021 0.00030 -0.05138 D6 -2.99549 0.00101 -0.00129 0.00042 -0.00087 -2.99637 D7 0.29167 0.00177 0.00042 0.00064 0.00107 0.29274 D8 1.25898 0.00068 0.00003 0.00107 0.00110 1.26007 D9 1.04605 0.00073 -0.00018 0.00107 0.00089 1.04694 D10 1.57225 0.00087 -0.00007 0.00114 0.00107 1.57331 D11 -0.16748 -0.00067 0.00097 0.00007 0.00103 -0.16645 D12 3.11969 0.00009 0.00269 0.00029 0.00298 3.12267 D13 -2.19619 -0.00100 0.00229 0.00072 0.00301 -2.19319 D14 -2.40912 -0.00095 0.00208 0.00072 0.00279 -2.40633 D15 -1.88292 -0.00081 0.00220 0.00079 0.00297 -1.87995 D16 1.24925 0.00013 -0.00027 -0.00024 -0.00050 1.24875 D17 2.10266 -0.00019 -0.00014 0.00016 0.00001 2.10267 D18 2.54756 -0.00012 -0.00017 0.00014 -0.00003 2.54753 D19 1.66149 -0.00004 0.00036 0.00021 0.00056 1.66205 D20 2.23852 0.00036 0.00061 -0.00045 0.00017 2.23869 D21 3.09193 0.00004 0.00073 -0.00005 0.00068 3.09261 D22 -2.74636 0.00011 0.00071 -0.00006 0.00064 -2.74572 D23 2.65075 0.00019 0.00124 0.00000 0.00123 2.65199 D24 2.08493 -0.00010 0.00035 0.00037 0.00073 2.08566 D25 1.83977 -0.00018 -0.00003 0.00037 0.00034 1.84011 D26 2.64758 0.00018 0.00060 0.00024 0.00085 2.64844 D27 -1.84390 0.00006 0.00081 0.00083 0.00163 -1.84227 D28 2.66540 0.00013 -0.00237 -0.00004 -0.00241 2.66299 D29 -1.90504 0.00001 0.00018 -0.00015 0.00005 -1.90499 D30 -3.13347 -0.00013 -0.00032 0.00005 -0.00026 -3.13373 D31 -0.28386 -0.00180 -0.00086 -0.00052 -0.00138 -0.28524 D32 0.15382 0.00062 0.00139 0.00031 0.00168 0.15550 D33 3.00343 -0.00105 0.00084 -0.00026 0.00056 3.00400 D34 2.18337 0.00099 0.00023 -0.00005 0.00019 2.18355 D35 -1.25021 -0.00068 -0.00032 -0.00062 -0.00093 -1.25114 D36 1.86720 0.00078 0.00018 0.00001 0.00021 1.86741 D37 -1.56638 -0.00090 -0.00037 -0.00055 -0.00091 -1.56729 D38 -2.65957 -0.00018 -0.00061 0.00027 -0.00033 -2.65990 D39 -1.66761 0.00002 -0.00031 0.00004 -0.00026 -1.66787 D40 -2.23026 -0.00034 -0.00079 -0.00008 -0.00089 -2.23114 D41 -1.23829 -0.00014 -0.00050 -0.00031 -0.00081 -1.23911 D42 -3.09818 0.00001 -0.00043 0.00017 -0.00025 -3.09843 D43 -2.10622 0.00021 -0.00013 -0.00006 -0.00018 -2.10640 D44 2.73883 -0.00010 -0.00046 0.00023 -0.00023 2.73860 D45 -2.55240 0.00010 -0.00016 0.00000 -0.00016 -2.55255 D46 0.89672 -0.00006 -0.00075 0.00028 -0.00046 0.89626 D47 2.31817 0.00002 -0.00103 -0.00027 -0.00129 2.31687 D48 3.13803 0.00002 0.00029 0.00006 0.00036 3.13838 D49 1.72359 -0.00007 -0.00042 0.00033 -0.00009 1.72349 D50 -3.13815 0.00001 -0.00070 -0.00023 -0.00092 -3.13908 D51 -2.31830 0.00001 0.00062 0.00011 0.00072 -2.31757 D52 3.13256 0.00004 0.00009 0.00048 0.00056 3.13312 D53 -1.72918 0.00012 -0.00019 -0.00008 -0.00027 -1.72945 D54 -0.90932 0.00013 0.00113 0.00025 0.00138 -0.90794 D55 2.12114 0.00000 -0.00126 -0.00014 -0.00140 2.11974 D56 1.66571 -0.00003 -0.00016 -0.00034 -0.00052 1.66520 D57 2.65554 0.00019 0.00117 -0.00030 0.00085 2.65639 D58 2.55652 -0.00013 -0.00149 0.00014 -0.00135 2.55517 D59 2.10110 -0.00017 -0.00040 -0.00007 -0.00047 2.10063 D60 3.09092 0.00006 0.00093 -0.00003 0.00090 3.09182 D61 2.40255 -0.00011 -0.00172 0.00020 -0.00152 2.40103 D62 1.94712 -0.00015 -0.00063 -0.00001 -0.00064 1.94648 D63 2.93694 0.00008 0.00070 0.00003 0.00073 2.93767 D64 3.00078 -0.00007 -0.00153 0.00026 -0.00127 2.99951 D65 2.54535 -0.00011 -0.00044 0.00005 -0.00039 2.54496 D66 -2.74801 0.00012 0.00089 0.00009 0.00098 -2.74703 D67 1.68952 0.00019 -0.00110 0.00051 -0.00058 1.68894 D68 1.23409 0.00016 -0.00001 0.00030 0.00030 1.23439 D69 2.22391 0.00038 0.00132 0.00034 0.00167 2.22558 D70 1.00428 -0.00055 -0.00031 0.00008 -0.00023 1.00405 D71 -2.09409 0.00018 -0.00011 -0.00003 -0.00015 -2.09424 D72 -2.65721 -0.00007 -0.00013 0.00018 0.00005 -2.65716 D73 -1.84481 0.00024 -0.00009 -0.00012 -0.00022 -1.84503 D74 -2.64645 -0.00011 0.00077 -0.00047 0.00030 -2.64615 D75 1.83366 0.00005 0.00087 0.00003 0.00090 1.83456 D76 2.09190 -0.00004 -0.00014 -0.00042 -0.00056 2.09134 D77 -1.82485 0.00002 0.00007 -0.00057 -0.00050 -1.82535 D78 2.65268 0.00022 -0.00137 0.00038 -0.00100 2.65169 D79 1.84263 -0.00013 -0.00042 -0.00027 -0.00069 1.84194 D80 2.65357 0.00021 0.00060 -0.00023 0.00038 2.65395 D81 1.89791 0.00002 -0.00008 0.00024 0.00014 1.89805 D82 -0.06044 -0.00002 -0.00067 0.00046 -0.00018 -0.06062 D83 1.99584 0.00018 -0.00045 0.00010 -0.00036 1.99548 D84 -2.55909 0.00011 0.00082 0.00002 0.00083 -2.55826 D85 -1.70440 -0.00015 0.00108 0.00027 0.00134 -1.70305 D86 -2.11514 -0.00011 0.00036 -0.00010 0.00026 -2.11488 D87 -3.00480 0.00004 0.00068 -0.00009 0.00059 -3.00420 D88 -2.40841 0.00010 0.00141 0.00007 0.00148 -2.40694 D89 -3.09835 -0.00002 -0.00067 0.00015 -0.00051 -3.09885 D90 -2.24366 -0.00028 -0.00040 0.00041 0.00001 -2.24365 D91 -2.65440 -0.00024 -0.00113 0.00004 -0.00108 -2.65548 D92 2.73913 -0.00009 -0.00080 0.00005 -0.00075 2.73838 D93 -2.94767 -0.00003 -0.00007 0.00020 0.00014 -2.94753 D94 -2.11004 0.00018 -0.00002 0.00036 0.00035 -2.10968 D95 -1.25534 -0.00008 0.00025 0.00062 0.00086 -1.25448 D96 -1.66609 -0.00004 -0.00048 0.00025 -0.00022 -1.66631 D97 -2.55574 0.00011 -0.00015 0.00026 0.00011 -2.55563 D98 -1.95936 0.00017 0.00058 0.00041 0.00100 -1.95836 D99 -2.65823 -0.00018 0.00083 0.00012 0.00096 -2.65728 D100 1.84987 -0.00009 -0.00030 -0.00056 -0.00087 1.84901 D101 -2.09136 0.00006 -0.00011 0.00031 0.00019 -2.09117 D102 -2.65179 -0.00016 -0.00065 0.00007 -0.00058 -2.65237 D103 -1.84595 0.00015 -0.00006 0.00036 0.00031 -1.84564 D104 -1.99221 -0.00018 -0.00023 -0.00047 -0.00069 -1.99290 D105 0.36457 0.00024 -0.00073 0.00011 -0.00062 0.36395 D106 -1.63957 -0.00022 -0.00043 -0.00058 -0.00101 -1.64058 D107 1.34706 -0.00096 -0.00171 -0.00038 -0.00210 1.34496 D108 0.04770 0.00005 -0.00080 0.00013 -0.00066 0.04704 D109 0.57533 0.00021 -0.00029 0.00019 -0.00010 0.57523 D110 2.16726 0.00099 -0.00109 0.00037 -0.00072 2.16654 D111 0.16311 0.00054 -0.00079 -0.00032 -0.00111 0.16201 D112 -3.13344 -0.00021 -0.00207 -0.00012 -0.00219 -3.13563 D113 1.85038 0.00080 -0.00116 0.00039 -0.00076 1.84963 D114 2.37801 0.00096 -0.00065 0.00045 -0.00019 2.37782 D115 -1.26501 -0.00054 0.00059 -0.00009 0.00050 -1.26451 D116 3.01404 -0.00100 0.00089 -0.00077 0.00011 3.01414 D117 -0.28252 -0.00174 -0.00040 -0.00058 -0.00098 -0.28350 D118 -1.58188 -0.00073 0.00052 -0.00006 0.00046 -1.58142 D119 -1.05425 -0.00057 0.00102 0.00000 0.00102 -1.05323 D120 1.27789 0.00074 -0.00028 -0.00012 -0.00040 1.27748 D121 -2.17321 -0.00110 -0.00034 -0.00071 -0.00105 -2.17426 D122 1.59224 0.00093 -0.00031 -0.00017 -0.00049 1.59176 D123 -1.85885 -0.00091 -0.00037 -0.00075 -0.00114 -1.85999 D124 0.29191 0.00185 0.00089 0.00060 0.00150 0.29341 D125 3.12400 0.00001 0.00083 0.00002 0.00085 3.12485 D126 -3.00446 0.00112 -0.00039 0.00077 0.00041 -3.00405 D127 -0.17237 -0.00072 -0.00045 0.00019 -0.00024 -0.17261 D128 -1.01288 0.00059 0.00027 0.00038 0.00064 -1.01224 D129 3.08053 -0.00012 -0.00234 0.00019 -0.00211 3.07842 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005218 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-3.627745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394907 -3.668338 1.125800 2 6 0 1.116009 -2.321960 1.200965 3 1 0 0.093363 -2.013370 1.070728 4 6 0 2.078446 -1.344735 1.264398 5 1 0 1.808947 -0.308882 1.329053 6 1 0 3.090650 -1.589253 1.517804 7 6 0 2.702812 -1.387252 -1.199218 8 1 0 3.494860 -0.666083 -1.150254 9 1 0 1.734618 -1.013053 -1.466334 10 6 0 2.974399 -2.731767 -1.253492 11 1 0 3.991056 -3.046104 -1.092306 12 6 0 2.005973 -3.707798 -1.324389 13 1 0 1.002421 -3.459782 -1.607500 14 1 0 2.273793 -4.744545 -1.380100 15 1 0 2.368590 -4.038141 1.378779 16 1 0 0.604787 -4.392658 1.095652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377013 0.000000 3 H 2.106173 1.076101 0.000000 4 C 2.426018 1.373054 2.103600 0.000000 5 H 3.390971 2.132851 2.432127 1.072288 0.000000 6 H 2.711421 2.129896 3.059980 1.071709 1.821465 7 C 3.509940 3.025310 3.514811 2.541858 2.890334 8 H 4.313208 3.732170 4.279967 2.880511 3.019413 9 H 3.726272 3.034864 3.182928 2.772206 2.883673 10 C 3.005493 3.105787 3.770736 3.011039 3.728027 11 H 3.470902 3.748250 4.575726 3.479481 4.256403 12 C 2.525547 3.014962 3.502249 3.505872 4.316504 13 H 2.769200 3.032328 3.176696 3.725460 4.382008 14 H 2.865345 3.724417 4.268506 4.311640 5.218304 15 H 1.071826 2.132101 3.061250 2.711402 3.771345 16 H 1.072306 2.135469 2.433760 3.389688 4.264001 6 7 8 9 10 6 H 0.000000 7 C 2.751986 0.000000 8 H 2.852045 1.072298 0.000000 9 H 3.328048 1.071809 1.821743 0.000000 10 C 2.999822 1.372744 2.132742 2.129867 0.000000 11 H 3.121830 2.103044 2.431887 3.060181 1.076282 12 C 3.707131 2.426146 3.391038 2.712090 1.376775 13 H 4.198464 2.711716 3.771748 2.557836 2.131671 14 H 4.361304 3.389424 4.263530 3.771231 2.134983 15 H 2.556903 3.712814 4.362943 4.200922 3.000411 16 H 3.770519 4.324420 5.223407 4.388852 3.727211 11 12 13 14 15 11 H 0.000000 12 C 2.105292 0.000000 13 H 3.060799 1.071812 0.000000 14 H 2.432390 1.072230 1.821733 0.000000 15 H 3.118139 2.747314 3.334483 2.849457 0.000000 16 H 4.250552 2.879055 2.887110 3.006453 1.821221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240637 -1.210148 -0.245519 2 6 0 1.519074 0.004370 0.340642 3 1 0 1.851427 0.003081 1.364133 4 6 0 1.240744 1.215869 -0.242524 5 1 0 1.484174 2.135132 0.252953 6 1 0 1.028706 1.282646 -1.290923 7 6 0 -1.254031 1.209828 0.244406 8 1 0 -1.491782 2.127143 -0.257421 9 1 0 -1.063857 1.278870 1.296947 10 6 0 -1.510363 -0.003771 -0.343723 11 1 0 -1.812591 -0.007895 -1.376691 12 6 0 -1.236197 -1.216250 0.248087 13 1 0 -1.054432 -1.278942 1.302511 14 1 0 -1.470888 -2.136329 -0.249959 15 1 0 1.035669 -1.274243 -1.295610 16 1 0 1.494392 -2.128851 0.245839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5104938 3.0481530 2.0641376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3035129268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593619330 A.U. after 9 cycles Convg = 0.7184D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005478090 -0.000221332 -0.021559765 2 6 0.000077137 0.000049335 0.000022615 3 1 0.000030513 -0.000003524 -0.000205185 4 6 0.004849275 -0.000378884 -0.019072477 5 1 0.000080341 0.000035992 -0.000039566 6 1 -0.000084529 0.000009750 0.000283236 7 6 -0.004934561 0.000339405 0.019329459 8 1 -0.000050175 0.000019330 -0.000098687 9 1 -0.000027550 -0.000022188 -0.000028054 10 6 0.000160485 -0.000143561 0.000034740 11 1 -0.000001711 0.000072664 -0.000320362 12 6 -0.005304503 0.000384770 0.021567054 13 1 -0.000096904 -0.000065300 0.000017919 14 1 -0.000099299 -0.000027618 -0.000179948 15 1 -0.000139202 0.000005956 0.000352204 16 1 0.000062592 -0.000054796 -0.000103183 ------------------------------------------------------------------- Cartesian Forces: Max 0.021567054 RMS 0.006079943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004072743 RMS 0.000748419 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -6.06D-06 DEPred=-3.63D-06 R= 1.67D+00 SS= 1.41D+00 RLast= 2.07D-02 DXNew= 4.1652D+00 6.2174D-02 Trust test= 1.67D+00 RLast= 2.07D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00349 0.00636 0.01094 0.01506 0.01978 Eigenvalues --- 0.02269 0.02481 0.03330 0.03549 0.03750 Eigenvalues --- 0.04035 0.04168 0.04354 0.04621 0.04676 Eigenvalues --- 0.05092 0.06146 0.06341 0.06672 0.07166 Eigenvalues --- 0.07693 0.07883 0.08062 0.09255 0.10099 Eigenvalues --- 0.10203 0.19634 0.21381 0.22662 0.22862 Eigenvalues --- 0.26052 0.26402 0.26716 0.27013 0.27264 Eigenvalues --- 0.28049 0.29154 0.30514 0.31359 0.36485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.21370885D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.17231 -2.57419 0.37218 0.08697 -0.05727 Iteration 1 RMS(Cart)= 0.00134431 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60218 0.00098 -0.00014 0.00010 -0.00005 2.60213 R2 5.67956 -0.00187 0.00021 0.00045 0.00067 5.68022 R3 6.55905 -0.00080 0.00575 0.00062 0.00636 6.56541 R4 4.77259 -0.00407 -0.00001 0.00000 -0.00002 4.77257 R5 5.23303 -0.00242 -0.00197 -0.00053 -0.00250 5.23053 R6 5.41472 -0.00255 0.00381 0.00107 0.00486 5.41958 R7 2.02546 0.00058 -0.00002 0.00005 0.00004 2.02550 R8 2.02636 0.00087 -0.00011 -0.00005 -0.00017 2.02620 R9 2.03354 0.00048 0.00026 -0.00027 0.00000 2.03354 R10 2.59470 0.00089 -0.00046 0.00027 -0.00020 2.59450 R11 5.71701 -0.00174 -0.00357 -0.00102 -0.00460 5.71241 R12 7.05278 -0.00011 -0.00377 -0.00122 -0.00499 7.04779 R13 5.73506 -0.00093 -0.00650 -0.00162 -0.00812 5.72694 R14 5.86909 -0.00070 0.00242 0.00026 0.00269 5.87177 R15 7.08317 0.00049 0.00724 0.00052 0.00774 7.09090 R16 5.69745 -0.00209 0.00186 -0.00007 0.00178 5.69924 R17 5.73027 -0.00104 -0.00083 -0.00037 -0.00120 5.72907 R18 6.64203 -0.00074 -0.00480 -0.00339 -0.00820 6.63384 R19 7.12566 0.00044 0.00015 -0.00200 -0.00185 7.12380 R20 6.61829 -0.00096 -0.00066 -0.00212 -0.00279 6.61550 R21 2.02633 0.00083 0.00001 0.00002 0.00003 2.02636 R22 2.02524 0.00050 0.00020 -0.00007 0.00015 2.02538 R23 4.80342 -0.00366 -0.00003 0.00000 -0.00003 4.80339 R24 5.44338 -0.00222 -0.00102 -0.00056 -0.00158 5.44179 R25 5.23871 -0.00225 -0.00251 -0.00038 -0.00289 5.23582 R26 5.69004 -0.00188 0.00517 0.00135 0.00653 5.69657 R27 6.57527 -0.00071 0.00923 0.00159 0.01080 6.58607 R28 5.46194 -0.00232 0.00134 -0.00034 0.00100 5.46294 R29 5.20050 -0.00209 0.00440 0.00216 0.00656 5.20706 R30 5.66884 -0.00089 0.00888 0.00346 0.01234 5.68119 R31 2.02635 0.00074 0.00006 -0.00013 -0.00007 2.02628 R32 2.02543 0.00060 0.00013 -0.00010 0.00005 2.02548 R33 2.59411 0.00090 -0.00047 0.00031 -0.00015 2.59396 R34 2.03388 0.00036 0.00049 -0.00048 0.00004 2.03392 R35 2.60173 0.00095 0.00001 0.00012 0.00013 2.60185 R36 5.66996 -0.00087 0.00358 0.00293 0.00652 5.67647 R37 7.04341 -0.00012 -0.00407 -0.00108 -0.00515 7.03826 R38 2.02543 0.00072 0.00027 -0.00014 0.00014 2.02558 R39 2.02622 0.00087 0.00000 0.00003 0.00003 2.02625 R40 5.19167 -0.00248 0.00434 0.00215 0.00649 5.19816 R41 5.44063 -0.00254 -0.00548 -0.00195 -0.00743 5.43320 A1 2.06815 0.00080 0.00050 -0.00015 0.00036 2.06851 A2 2.10419 0.00000 -0.00122 0.00024 -0.00100 2.10319 A3 2.10918 -0.00032 -0.00086 0.00044 -0.00042 2.10876 A4 0.75194 0.00059 0.00000 0.00002 0.00002 0.75196 A5 0.74292 0.00055 -0.00046 0.00003 -0.00043 0.74249 A6 0.64655 0.00027 -0.00056 -0.00021 -0.00077 0.64578 A7 1.00242 0.00059 -0.00047 -0.00016 -0.00064 1.00178 A8 0.76558 0.00038 -0.00078 -0.00003 -0.00081 0.76476 A9 1.08513 0.00034 0.00216 0.00138 0.00355 1.08868 A10 2.28401 0.00067 -0.00291 -0.00125 -0.00416 2.27985 A11 0.65761 0.00055 0.00015 -0.00024 -0.00010 0.65751 A12 1.96894 0.00089 0.00266 0.00113 0.00378 1.97272 A13 1.48939 0.00020 -0.00318 -0.00105 -0.00423 1.48516 A14 1.36759 0.00033 0.00257 0.00120 0.00377 1.37136 A15 1.51849 0.00029 -0.00214 -0.00122 -0.00337 1.51512 A16 2.02969 -0.00013 0.00205 -0.00068 0.00137 2.03106 A17 2.05585 0.00018 -0.00029 0.00017 -0.00012 2.05574 A18 2.16089 -0.00032 -0.00052 0.00000 -0.00052 2.16036 A19 1.72394 -0.00030 -0.00085 0.00015 -0.00070 1.72324 A20 1.84452 -0.00031 -0.00066 0.00020 -0.00045 1.84407 A21 1.90968 -0.00026 -0.00049 0.00021 -0.00028 1.90940 A22 2.05739 0.00005 0.00070 -0.00028 0.00043 2.05782 A23 1.98477 0.00032 -0.00068 -0.00128 -0.00196 1.98281 A24 1.53445 0.00020 -0.00128 -0.00142 -0.00269 1.53175 A25 2.36071 0.00048 -0.00230 -0.00157 -0.00387 2.35683 A26 1.53070 0.00023 -0.00159 -0.00113 -0.00272 1.52798 A27 1.73040 -0.00028 0.00102 0.00043 0.00145 1.73186 A28 1.91357 -0.00021 0.00122 0.00060 0.00182 1.91539 A29 0.59521 0.00016 -0.00081 -0.00004 -0.00085 0.59436 A30 0.82665 0.00054 -0.00006 0.00015 0.00009 0.82675 A31 0.92827 0.00057 0.00003 0.00025 0.00027 0.92855 A32 0.50544 0.00018 0.00031 0.00005 0.00035 0.50579 A33 0.60813 0.00020 0.00024 0.00017 0.00041 0.60854 A34 0.66222 0.00017 -0.00034 0.00013 -0.00021 0.66201 A35 1.03341 0.00048 0.00017 0.00021 0.00039 1.03380 A36 1.16677 0.00053 0.00022 0.00030 0.00052 1.16729 A37 0.70805 0.00034 0.00014 0.00008 0.00022 0.70827 A38 0.91379 0.00028 -0.00054 -0.00003 -0.00058 0.91321 A39 0.92969 0.00056 0.00018 0.00019 0.00036 0.93004 A40 0.87038 0.00047 0.00010 0.00029 0.00039 0.87077 A41 0.70896 0.00038 -0.00020 0.00004 -0.00016 0.70880 A42 0.59582 0.00014 -0.00052 -0.00016 -0.00067 0.59515 A43 0.91421 0.00030 -0.00063 -0.00014 -0.00078 0.91343 A44 0.70607 0.00030 0.00014 0.00037 0.00051 0.70658 A45 2.11081 -0.00026 -0.00048 0.00029 -0.00020 2.11062 A46 2.10664 -0.00003 -0.00055 -0.00001 -0.00056 2.10608 A47 2.03032 -0.00011 0.00063 -0.00040 0.00023 2.03055 A48 1.51730 0.00024 0.00068 -0.00034 0.00034 1.51764 A49 1.48333 0.00018 0.00056 -0.00008 0.00047 1.48380 A50 2.17755 0.00070 0.00008 -0.00028 -0.00020 2.17735 A51 2.28016 0.00062 -0.00048 -0.00037 -0.00085 2.27931 A52 1.35671 0.00038 0.00246 0.00116 0.00362 1.36033 A53 1.95773 0.00088 0.00261 0.00119 0.00379 1.96152 A54 1.08086 0.00035 0.00255 0.00128 0.00384 1.08469 A55 0.64406 0.00028 -0.00138 -0.00020 -0.00158 0.64248 A56 0.65519 0.00049 0.00028 0.00002 0.00029 0.65548 A57 0.73956 0.00050 -0.00047 -0.00001 -0.00048 0.73908 A58 0.76286 0.00038 -0.00116 -0.00003 -0.00119 0.76167 A59 0.75000 0.00055 -0.00042 -0.00010 -0.00052 0.74948 A60 0.99976 0.00055 -0.00107 -0.00023 -0.00130 0.99846 A61 0.73635 0.00051 0.00002 0.00021 0.00023 0.73659 A62 0.74947 0.00051 -0.00005 0.00002 -0.00003 0.74944 A63 0.63457 0.00027 0.00084 0.00043 0.00127 0.63584 A64 0.75531 0.00037 0.00051 0.00042 0.00093 0.75624 A65 0.99314 0.00052 0.00044 0.00027 0.00070 0.99383 A66 2.26360 0.00067 0.00005 0.00000 0.00004 2.26364 A67 1.10683 0.00023 -0.00195 -0.00057 -0.00252 1.10431 A68 0.65565 0.00049 -0.00015 -0.00018 -0.00033 0.65532 A69 1.50832 0.00030 -0.00047 -0.00042 -0.00090 1.50743 A70 1.37798 0.00027 -0.00127 -0.00009 -0.00135 1.37663 A71 2.05013 0.00072 0.00236 0.00059 0.00295 2.05308 A72 1.47082 0.00026 -0.00005 -0.00010 -0.00014 1.47067 A73 1.98121 0.00074 -0.00162 -0.00036 -0.00199 1.97922 A74 2.03065 -0.00007 0.00014 -0.00004 0.00010 2.03075 A75 2.11109 -0.00028 -0.00021 0.00015 -0.00007 2.11102 A76 2.10692 -0.00002 -0.00011 -0.00014 -0.00026 2.10667 A77 0.59147 0.00019 -0.00006 0.00023 0.00017 0.59164 A78 0.83008 0.00053 -0.00064 -0.00008 -0.00072 0.82935 A79 0.93690 0.00052 -0.00124 -0.00027 -0.00151 0.93539 A80 1.74156 -0.00023 -0.00237 -0.00052 -0.00290 1.73866 A81 0.71186 0.00032 -0.00083 -0.00018 -0.00102 0.71084 A82 0.71257 0.00035 -0.00066 -0.00011 -0.00077 0.71180 A83 0.60989 0.00023 0.00017 0.00019 0.00036 0.61026 A84 0.59072 0.00015 0.00015 0.00017 0.00032 0.59104 A85 0.91173 0.00027 -0.00034 0.00003 -0.00031 0.91142 A86 2.32548 0.00058 0.00334 0.00066 0.00400 2.32948 A87 0.91212 0.00031 -0.00036 0.00015 -0.00022 0.91190 A88 0.66106 0.00021 -0.00015 0.00031 0.00016 0.66122 A89 1.73182 -0.00038 -0.00047 -0.00013 -0.00061 1.73121 A90 0.93585 0.00055 -0.00143 -0.00021 -0.00165 0.93421 A91 1.03451 0.00049 -0.00015 0.00016 0.00002 1.03453 A92 1.50703 0.00034 0.00273 0.00049 0.00324 1.51026 A93 1.92286 -0.00037 -0.00127 -0.00041 -0.00169 1.92117 A94 0.88043 0.00043 -0.00201 -0.00032 -0.00233 0.87810 A95 1.17244 0.00049 -0.00061 -0.00004 -0.00065 1.17179 A96 2.05671 0.00016 -0.00019 0.00021 0.00002 2.05673 A97 2.16183 -0.00029 -0.00049 -0.00002 -0.00052 2.16131 A98 1.93030 -0.00019 -0.00323 -0.00067 -0.00391 1.92640 A99 1.86059 -0.00024 -0.00208 -0.00029 -0.00237 1.85821 A100 2.05454 0.00004 0.00074 -0.00025 0.00049 2.05504 A101 1.50292 0.00027 0.00321 0.00037 0.00359 1.50651 A102 1.95628 0.00039 0.00336 0.00021 0.00356 1.95984 A103 0.50470 0.00019 0.00090 0.00006 0.00096 0.50566 A104 0.71311 0.00029 -0.00105 -0.00007 -0.00111 0.71199 A105 0.63820 0.00034 0.00005 0.00033 0.00037 0.63858 A106 2.16723 0.00081 0.00189 0.00064 0.00253 2.16976 A107 0.75260 0.00060 -0.00070 -0.00002 -0.00073 0.75187 A108 0.74012 0.00056 -0.00006 0.00023 0.00017 0.74029 A109 1.11225 0.00032 -0.00155 -0.00031 -0.00186 1.11039 A110 2.26496 0.00074 0.00212 0.00070 0.00282 2.26778 A111 0.99723 0.00063 -0.00037 0.00020 -0.00017 0.99705 A112 0.75898 0.00045 -0.00020 0.00047 0.00028 0.75925 A113 2.10385 0.00001 -0.00059 0.00017 -0.00043 2.10342 A114 2.10883 -0.00028 -0.00099 0.00048 -0.00052 2.10830 A115 2.03073 -0.00020 0.00126 -0.00082 0.00045 2.03118 A116 1.99468 0.00087 -0.00139 -0.00045 -0.00184 1.99284 A117 1.39122 0.00031 -0.00150 -0.00036 -0.00185 1.38936 A118 1.47253 0.00023 0.00239 0.00072 0.00310 1.47563 A119 1.50598 0.00029 0.00233 0.00023 0.00254 1.50852 A120 0.65766 0.00054 0.00062 -0.00011 0.00051 0.65816 D1 1.66212 0.00010 -0.00202 -0.00181 -0.00383 1.65829 D2 -1.33195 0.00083 -0.00124 -0.00090 -0.00214 -1.33410 D3 -0.36462 -0.00025 -0.00021 -0.00034 -0.00055 -0.36518 D4 -0.57776 -0.00020 -0.00027 -0.00037 -0.00064 -0.57840 D5 -0.05138 -0.00007 -0.00006 -0.00029 -0.00035 -0.05174 D6 -2.99637 0.00103 0.00092 -0.00022 0.00071 -2.99566 D7 0.29274 0.00175 0.00170 0.00069 0.00239 0.29514 D8 1.26007 0.00068 0.00273 0.00125 0.00398 1.26406 D9 1.04694 0.00072 0.00267 0.00122 0.00389 1.05083 D10 1.57331 0.00086 0.00288 0.00131 0.00418 1.57750 D11 -0.16645 -0.00067 0.00115 -0.00035 0.00081 -0.16564 D12 3.12267 0.00006 0.00193 0.00056 0.00250 3.12516 D13 -2.19319 -0.00102 0.00296 0.00112 0.00409 -2.18910 D14 -2.40633 -0.00097 0.00290 0.00109 0.00400 -2.40233 D15 -1.87995 -0.00084 0.00311 0.00118 0.00429 -1.87566 D16 1.24875 0.00016 -0.00101 -0.00012 -0.00113 1.24762 D17 2.10267 -0.00017 0.00001 0.00030 0.00031 2.10299 D18 2.54753 -0.00012 0.00005 0.00022 0.00027 2.54779 D19 1.66205 -0.00003 0.00047 0.00041 0.00088 1.66293 D20 2.23869 0.00036 -0.00052 -0.00054 -0.00105 2.23764 D21 3.09261 0.00003 0.00050 -0.00011 0.00039 3.09300 D22 -2.74572 0.00008 0.00054 -0.00019 0.00034 -2.74538 D23 2.65199 0.00017 0.00097 0.00000 0.00096 2.65295 D24 2.08566 -0.00009 0.00132 0.00034 0.00167 2.08732 D25 1.84011 -0.00016 0.00072 0.00038 0.00110 1.84121 D26 2.64844 0.00019 0.00124 0.00016 0.00140 2.64984 D27 -1.84227 0.00003 0.00349 0.00051 0.00400 -1.83827 D28 2.66299 0.00018 -0.00201 -0.00007 -0.00208 2.66091 D29 -1.90499 0.00003 -0.00022 0.00017 -0.00003 -1.90502 D30 -3.13373 -0.00013 0.00001 0.00002 0.00004 -3.13369 D31 -0.28524 -0.00178 -0.00153 -0.00052 -0.00204 -0.28728 D32 0.15550 0.00059 0.00086 0.00090 0.00177 0.15727 D33 3.00400 -0.00106 -0.00068 0.00036 -0.00031 3.00368 D34 2.18355 0.00098 -0.00004 -0.00032 -0.00035 2.18320 D35 -1.25114 -0.00067 -0.00158 -0.00085 -0.00243 -1.25358 D36 1.86741 0.00078 -0.00005 -0.00024 -0.00028 1.86712 D37 -1.56729 -0.00088 -0.00159 -0.00078 -0.00236 -1.56965 D38 -2.65990 -0.00016 0.00034 0.00032 0.00066 -2.65924 D39 -1.66787 0.00001 0.00012 -0.00009 0.00003 -1.66784 D40 -2.23114 -0.00034 -0.00077 -0.00019 -0.00097 -2.23211 D41 -1.23911 -0.00017 -0.00099 -0.00061 -0.00160 -1.24071 D42 -3.09843 0.00002 0.00011 0.00027 0.00038 -3.09806 D43 -2.10640 0.00020 -0.00011 -0.00015 -0.00026 -2.10666 D44 2.73860 -0.00007 0.00009 0.00040 0.00049 2.73909 D45 -2.55255 0.00011 -0.00013 -0.00002 -0.00014 -2.55270 D46 0.89626 -0.00006 0.00053 0.00015 0.00068 0.89694 D47 2.31687 0.00005 -0.00165 -0.00015 -0.00180 2.31508 D48 3.13838 0.00002 0.00047 0.00001 0.00048 3.13886 D49 1.72349 -0.00010 0.00090 0.00012 0.00101 1.72450 D50 -3.13908 0.00002 -0.00129 -0.00018 -0.00147 -3.14055 D51 -2.31757 -0.00002 0.00084 -0.00002 0.00081 -2.31676 D52 3.13312 0.00005 0.00113 0.00053 0.00167 3.13479 D53 -1.72945 0.00016 -0.00105 0.00023 -0.00081 -1.73026 D54 -0.90794 0.00012 0.00108 0.00039 0.00147 -0.90647 D55 2.11974 0.00003 -0.00169 0.00035 -0.00134 2.11840 D56 1.66520 -0.00002 -0.00141 0.00003 -0.00138 1.66382 D57 2.65639 0.00017 0.00003 -0.00025 -0.00023 2.65616 D58 2.55517 -0.00010 -0.00113 0.00062 -0.00051 2.55466 D59 2.10063 -0.00014 -0.00085 0.00030 -0.00055 2.10008 D60 3.09182 0.00004 0.00059 0.00002 0.00060 3.09242 D61 2.40103 -0.00008 -0.00107 0.00067 -0.00041 2.40062 D62 1.94648 -0.00012 -0.00079 0.00034 -0.00045 1.94603 D63 2.93767 0.00006 0.00065 0.00006 0.00071 2.93838 D64 2.99951 -0.00005 -0.00076 0.00064 -0.00013 2.99938 D65 2.54496 -0.00010 -0.00047 0.00031 -0.00017 2.54480 D66 -2.74703 0.00009 0.00096 0.00003 0.00099 -2.74605 D67 1.68894 0.00023 0.00026 0.00087 0.00114 1.69008 D68 1.23439 0.00018 0.00054 0.00055 0.00110 1.23550 D69 2.22558 0.00037 0.00198 0.00027 0.00226 2.22784 D70 1.00405 -0.00053 -0.00062 0.00030 -0.00032 1.00373 D71 -2.09424 0.00018 -0.00038 0.00018 -0.00020 -2.09444 D72 -2.65716 -0.00007 0.00016 0.00040 0.00056 -2.65660 D73 -1.84503 0.00024 -0.00037 -0.00003 -0.00041 -1.84544 D74 -2.64615 -0.00011 -0.00097 -0.00030 -0.00127 -2.64743 D75 1.83456 0.00003 0.00028 0.00017 0.00046 1.83501 D76 2.09134 -0.00003 -0.00128 -0.00011 -0.00139 2.08996 D77 -1.82535 -0.00001 -0.00062 -0.00070 -0.00133 -1.82668 D78 2.65169 0.00024 -0.00053 0.00084 0.00031 2.65200 D79 1.84194 -0.00011 -0.00137 0.00014 -0.00123 1.84071 D80 2.65395 0.00020 -0.00018 -0.00014 -0.00031 2.65363 D81 1.89805 -0.00001 0.00053 -0.00005 0.00048 1.89853 D82 -0.06062 -0.00001 0.00078 0.00036 0.00115 -0.05947 D83 1.99548 0.00019 -0.00003 0.00001 -0.00001 1.99546 D84 -2.55826 0.00009 0.00061 -0.00018 0.00042 -2.55783 D85 -1.70305 -0.00017 0.00128 0.00034 0.00162 -1.70144 D86 -2.11488 -0.00011 0.00009 -0.00045 -0.00036 -2.11524 D87 -3.00420 0.00004 0.00007 -0.00016 -0.00008 -3.00429 D88 -2.40694 0.00007 0.00122 -0.00016 0.00106 -2.40587 D89 -3.09885 -0.00001 -0.00001 0.00012 0.00011 -3.09874 D90 -2.24365 -0.00027 0.00067 0.00064 0.00130 -2.24235 D91 -2.65548 -0.00021 -0.00053 -0.00015 -0.00068 -2.65615 D92 2.73838 -0.00006 -0.00055 0.00014 -0.00040 2.73799 D93 -2.94753 -0.00003 0.00060 0.00014 0.00075 -2.94679 D94 -2.10968 0.00017 0.00095 0.00020 0.00116 -2.10853 D95 -1.25448 -0.00010 0.00163 0.00072 0.00235 -1.25213 D96 -1.66631 -0.00004 0.00043 -0.00006 0.00037 -1.66594 D97 -2.55563 0.00011 0.00041 0.00023 0.00065 -2.55498 D98 -1.95836 0.00015 0.00156 0.00023 0.00179 -1.95657 D99 -2.65728 -0.00018 0.00090 0.00007 0.00097 -2.65631 D100 1.84901 -0.00007 -0.00209 -0.00050 -0.00259 1.84642 D101 -2.09117 0.00004 0.00076 -0.00004 0.00071 -2.09045 D102 -2.65237 -0.00016 -0.00019 -0.00009 -0.00029 -2.65266 D103 -1.84564 0.00014 0.00097 0.00012 0.00109 -1.84455 D104 -1.99290 -0.00017 -0.00167 -0.00019 -0.00186 -1.99476 D105 0.36395 0.00026 -0.00027 0.00008 -0.00019 0.36377 D106 -1.64058 -0.00022 -0.00237 0.00001 -0.00237 -1.64295 D107 1.34496 -0.00093 -0.00189 -0.00046 -0.00235 1.34261 D108 0.04704 0.00007 -0.00043 0.00015 -0.00026 0.04677 D109 0.57523 0.00022 0.00022 0.00019 0.00041 0.57564 D110 2.16654 0.00101 0.00069 0.00005 0.00074 2.16728 D111 0.16201 0.00053 -0.00142 -0.00003 -0.00145 0.16056 D112 -3.13563 -0.00018 -0.00094 -0.00050 -0.00143 -3.13706 D113 1.84963 0.00082 0.00053 0.00012 0.00066 1.85029 D114 2.37782 0.00097 0.00118 0.00015 0.00134 2.37916 D115 -1.26451 -0.00053 -0.00005 -0.00010 -0.00014 -1.26465 D116 3.01414 -0.00101 -0.00215 -0.00017 -0.00233 3.01182 D117 -0.28350 -0.00172 -0.00167 -0.00064 -0.00231 -0.28581 D118 -1.58142 -0.00072 -0.00020 -0.00002 -0.00022 -1.58164 D119 -1.05323 -0.00057 0.00044 0.00001 0.00046 -1.05277 D120 1.27748 0.00074 -0.00069 0.00006 -0.00063 1.27685 D121 -2.17426 -0.00110 -0.00170 -0.00072 -0.00243 -2.17669 D122 1.59176 0.00092 -0.00073 0.00002 -0.00072 1.59103 D123 -1.85999 -0.00091 -0.00175 -0.00076 -0.00253 -1.86252 D124 0.29341 0.00184 0.00176 0.00071 0.00246 0.29587 D125 3.12485 0.00000 0.00074 -0.00008 0.00065 3.12550 D126 -3.00405 0.00114 0.00216 0.00027 0.00244 -3.00161 D127 -0.17261 -0.00070 0.00114 -0.00051 0.00063 -0.17198 D128 -1.01224 0.00057 0.00165 0.00007 0.00172 -1.01052 D129 3.07842 -0.00006 -0.00171 0.00018 -0.00153 3.07690 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.010679 0.001800 NO RMS Displacement 0.001344 0.001200 NO Predicted change in Energy=-4.132464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395596 -3.667086 1.125728 2 6 0 1.116222 -2.320824 1.200683 3 1 0 0.093909 -2.012468 1.067299 4 6 0 2.078734 -1.343927 1.265761 5 1 0 1.809190 -0.308058 1.330212 6 1 0 3.090010 -1.589072 1.522574 7 6 0 2.702054 -1.388662 -1.198066 8 1 0 3.493706 -0.667105 -1.149250 9 1 0 1.733236 -1.014819 -1.463520 10 6 0 2.974466 -2.732803 -1.255320 11 1 0 3.991901 -3.046641 -1.097957 12 6 0 2.006003 -3.709008 -1.324575 13 1 0 1.002035 -3.460698 -1.606240 14 1 0 2.274428 -4.745511 -1.382181 15 1 0 2.368677 -4.035934 1.382491 16 1 0 0.605465 -4.391104 1.091947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376986 0.000000 3 H 2.106078 1.076103 0.000000 4 C 2.425563 1.372951 2.103775 0.000000 5 H 3.390566 2.132653 2.432350 1.072302 0.000000 6 H 2.710473 2.129534 3.059928 1.071787 1.821675 7 C 3.506860 3.022877 3.510474 2.541844 2.890865 8 H 4.310160 3.729531 4.275712 2.879672 3.018980 9 H 3.721925 3.030567 3.176121 2.770678 2.882745 10 C 3.005845 3.107209 3.769755 3.014492 3.731251 11 H 3.474266 3.752344 4.577356 3.485198 4.261463 12 C 2.525537 3.015906 3.500772 3.508381 4.318922 13 H 2.767876 3.031694 3.173306 3.726714 4.383308 14 H 2.867918 3.727162 4.268974 4.315167 5.221543 15 H 1.071850 2.131502 3.060773 2.710091 3.769989 16 H 1.072218 2.135125 2.433147 3.389104 4.263448 6 7 8 9 10 6 H 0.000000 7 C 2.755459 0.000000 8 H 2.855107 1.072260 0.000000 9 H 3.329769 1.071836 1.821792 0.000000 10 C 3.006354 1.372662 2.132597 2.129664 0.000000 11 H 3.131309 2.103002 2.431670 3.059984 1.076304 12 C 3.711530 2.425798 3.390748 2.711524 1.376842 13 H 4.201440 2.711089 3.771131 2.556824 2.131540 14 H 4.366449 3.388982 4.263132 3.770619 2.134746 15 H 2.554814 3.711935 4.361698 4.198893 3.003860 16 H 3.769587 4.319086 5.218532 4.381961 3.724486 11 12 13 14 15 11 H 0.000000 12 C 2.105677 0.000000 13 H 3.060898 1.071888 0.000000 14 H 2.432418 1.072245 1.822068 0.000000 15 H 3.125088 2.750749 3.336333 2.855835 0.000000 16 H 4.251025 2.875124 2.881516 3.005387 1.821944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234727 -1.214448 -0.245940 2 6 0 1.518812 -0.001671 0.341048 3 1 0 1.848094 -0.005105 1.365528 4 6 0 1.247620 1.211078 -0.242638 5 1 0 1.495156 2.129043 0.253243 6 1 0 1.039380 1.278461 -1.291839 7 6 0 -1.247101 1.214139 0.244528 8 1 0 -1.480469 2.132950 -0.256538 9 1 0 -1.054924 1.281562 1.296837 10 6 0 -1.512093 0.002354 -0.343313 11 1 0 -1.818029 0.000434 -1.375218 12 6 0 -1.242144 -1.211652 0.247459 13 1 0 -1.059227 -1.275254 1.301708 14 1 0 -1.483062 -2.130177 -0.250517 15 1 0 1.033266 -1.276340 -1.296866 16 1 0 1.480891 -2.134377 0.246794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5117659 3.0469398 2.0639079 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2989702400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593629269 A.U. after 9 cycles Convg = 0.6709D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005402332 -0.000210352 -0.021516335 2 6 0.000012418 -0.000086102 -0.000180455 3 1 0.000042466 0.000042295 -0.000188180 4 6 0.004840677 -0.000385234 -0.018921738 5 1 0.000126852 0.000043156 -0.000090974 6 1 -0.000072920 0.000059582 0.000145790 7 6 -0.004885795 0.000543540 0.019209125 8 1 -0.000037878 0.000055670 -0.000166471 9 1 0.000000213 0.000003492 0.000019962 10 6 0.000157254 -0.000117979 0.000217006 11 1 -0.000056929 0.000036867 -0.000230460 12 6 -0.005215302 0.000495523 0.021483500 13 1 -0.000057643 -0.000130305 0.000076156 14 1 -0.000181732 -0.000047282 -0.000131948 15 1 -0.000170720 -0.000138477 0.000217331 16 1 0.000096708 -0.000164391 0.000057690 ------------------------------------------------------------------- Cartesian Forces: Max 0.021516335 RMS 0.006049213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004075423 RMS 0.000748506 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -9.94D-06 DEPred=-4.13D-06 R= 2.41D+00 SS= 1.41D+00 RLast= 3.92D-02 DXNew= 4.1652D+00 1.1755D-01 Trust test= 2.41D+00 RLast= 3.92D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00436 0.00915 0.01505 0.01789 Eigenvalues --- 0.02003 0.02443 0.03366 0.03534 0.03743 Eigenvalues --- 0.04029 0.04163 0.04367 0.04662 0.04689 Eigenvalues --- 0.05075 0.06126 0.06337 0.06679 0.07117 Eigenvalues --- 0.07711 0.07985 0.08373 0.09528 0.10172 Eigenvalues --- 0.10298 0.19421 0.21326 0.22683 0.22888 Eigenvalues --- 0.26040 0.26400 0.26724 0.26967 0.27322 Eigenvalues --- 0.28045 0.29160 0.30511 0.31358 0.37794 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.00644829D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.92260 -4.17269 2.40988 -0.14672 -0.01308 Iteration 1 RMS(Cart)= 0.00152572 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60213 0.00102 0.00005 -0.00003 0.00002 2.60214 R2 5.68022 -0.00185 -0.00011 0.00093 0.00082 5.68104 R3 6.56541 -0.00082 0.00668 0.00125 0.00794 6.57335 R4 4.77257 -0.00408 -0.00003 0.00000 -0.00003 4.77255 R5 5.23053 -0.00244 -0.00244 -0.00073 -0.00316 5.22737 R6 5.41958 -0.00258 0.00502 0.00026 0.00529 5.42487 R7 2.02550 0.00060 0.00004 -0.00003 0.00001 2.02552 R8 2.02620 0.00086 -0.00011 0.00011 0.00000 2.02620 R9 2.03354 0.00048 -0.00036 0.00027 -0.00009 2.03345 R10 2.59450 0.00095 0.00001 0.00009 0.00010 2.59460 R11 5.71241 -0.00171 -0.00592 -0.00009 -0.00601 5.70640 R12 7.04779 -0.00006 -0.00444 0.00057 -0.00388 7.04392 R13 5.72694 -0.00090 -0.00881 -0.00067 -0.00947 5.71747 R14 5.87177 -0.00072 0.00084 -0.00018 0.00066 5.87243 R15 7.09090 0.00045 0.00711 0.00047 0.00757 7.09847 R16 5.69924 -0.00211 0.00061 -0.00113 -0.00052 5.69872 R17 5.72907 -0.00106 -0.00191 -0.00197 -0.00388 5.72519 R18 6.63384 -0.00072 -0.00896 -0.00166 -0.01063 6.62321 R19 7.12380 0.00043 -0.00296 -0.00136 -0.00433 7.11948 R20 6.61550 -0.00095 -0.00344 -0.00205 -0.00549 6.61002 R21 2.02636 0.00084 0.00004 0.00001 0.00005 2.02640 R22 2.02538 0.00050 0.00005 0.00002 0.00008 2.02546 R23 4.80339 -0.00365 -0.00002 0.00000 -0.00002 4.80337 R24 5.44179 -0.00221 0.00047 0.00072 0.00119 5.44299 R25 5.23582 -0.00225 -0.00151 -0.00044 -0.00194 5.23388 R26 5.69657 -0.00189 0.00589 -0.00013 0.00576 5.70233 R27 6.58607 -0.00073 0.01110 0.00055 0.01166 6.59773 R28 5.46294 -0.00235 0.00017 -0.00079 -0.00062 5.46232 R29 5.20706 -0.00211 0.00756 0.00103 0.00860 5.21566 R30 5.68119 -0.00092 0.01244 0.00087 0.01331 5.69449 R31 2.02628 0.00072 -0.00019 0.00015 -0.00004 2.02624 R32 2.02548 0.00058 -0.00011 0.00003 -0.00008 2.02540 R33 2.59396 0.00098 0.00025 0.00008 0.00033 2.59429 R34 2.03392 0.00036 -0.00054 0.00030 -0.00023 2.03369 R35 2.60185 0.00097 0.00013 -0.00001 0.00012 2.60197 R36 5.67647 -0.00085 0.00780 0.00224 0.01003 5.68651 R37 7.03826 -0.00007 -0.00398 0.00065 -0.00333 7.03493 R38 2.02558 0.00069 0.00005 0.00000 0.00005 2.02563 R39 2.02625 0.00089 0.00015 -0.00001 0.00014 2.02639 R40 5.19816 -0.00250 0.00818 0.00114 0.00932 5.20748 R41 5.43320 -0.00251 -0.00515 -0.00019 -0.00533 5.42786 A1 2.06851 0.00078 -0.00016 -0.00054 -0.00071 2.06780 A2 2.10319 0.00002 -0.00033 0.00018 -0.00016 2.10303 A3 2.10876 -0.00029 0.00070 0.00004 0.00074 2.10950 A4 0.75196 0.00059 0.00025 -0.00007 0.00018 0.75214 A5 0.74249 0.00056 -0.00004 -0.00010 -0.00014 0.74236 A6 0.64578 0.00027 -0.00086 -0.00017 -0.00104 0.64475 A7 1.00178 0.00058 -0.00066 -0.00011 -0.00077 1.00101 A8 0.76476 0.00039 -0.00035 -0.00017 -0.00052 0.76424 A9 1.08868 0.00034 0.00474 0.00071 0.00546 1.09414 A10 2.27985 0.00069 -0.00347 -0.00029 -0.00376 2.27609 A11 0.65751 0.00054 -0.00057 0.00002 -0.00055 0.65696 A12 1.97272 0.00087 0.00461 0.00068 0.00529 1.97801 A13 1.48516 0.00022 -0.00273 -0.00016 -0.00289 1.48227 A14 1.37136 0.00031 0.00493 0.00058 0.00552 1.37687 A15 1.51512 0.00030 -0.00312 -0.00013 -0.00325 1.51187 A16 2.03106 -0.00017 -0.00089 -0.00021 -0.00110 2.02996 A17 2.05574 0.00020 -0.00011 0.00029 0.00019 2.05592 A18 2.16036 -0.00031 -0.00057 0.00000 -0.00058 2.15978 A19 1.72324 -0.00027 -0.00016 0.00045 0.00029 1.72353 A20 1.84407 -0.00028 0.00005 0.00039 0.00044 1.84451 A21 1.90940 -0.00023 0.00011 0.00053 0.00063 1.91003 A22 2.05782 0.00002 0.00069 -0.00035 0.00035 2.05817 A23 1.98281 0.00030 -0.00186 -0.00104 -0.00290 1.97991 A24 1.53175 0.00020 -0.00230 -0.00107 -0.00337 1.52838 A25 2.35683 0.00049 -0.00342 -0.00097 -0.00440 2.35244 A26 1.52798 0.00026 -0.00235 -0.00077 -0.00312 1.52486 A27 1.73186 -0.00027 0.00197 0.00005 0.00202 1.73388 A28 1.91539 -0.00020 0.00264 0.00015 0.00279 1.91818 A29 0.59436 0.00018 -0.00077 0.00005 -0.00072 0.59364 A30 0.82675 0.00056 0.00030 0.00009 0.00039 0.82714 A31 0.92855 0.00059 0.00065 0.00013 0.00077 0.92932 A32 0.50579 0.00017 0.00018 -0.00005 0.00012 0.50592 A33 0.60854 0.00021 0.00047 -0.00001 0.00046 0.60900 A34 0.66201 0.00019 -0.00005 0.00006 0.00001 0.66202 A35 1.03380 0.00049 0.00044 0.00003 0.00047 1.03427 A36 1.16729 0.00054 0.00064 0.00006 0.00070 1.16799 A37 0.70827 0.00035 0.00034 0.00006 0.00041 0.70867 A38 0.91321 0.00029 -0.00058 0.00007 -0.00051 0.91270 A39 0.93004 0.00057 0.00034 0.00014 0.00048 0.93052 A40 0.87077 0.00049 0.00053 0.00014 0.00066 0.87144 A41 0.70880 0.00038 0.00015 0.00011 0.00026 0.70906 A42 0.59515 0.00014 -0.00064 -0.00005 -0.00069 0.59446 A43 0.91343 0.00030 -0.00066 0.00005 -0.00061 0.91282 A44 0.70658 0.00032 0.00060 0.00020 0.00080 0.70738 A45 2.11062 -0.00024 0.00071 -0.00002 0.00069 2.11130 A46 2.10608 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0.75776 A65 0.99383 0.00052 0.00075 0.00018 0.00093 0.99477 A66 2.26364 0.00068 0.00108 0.00042 0.00149 2.26514 A67 1.10431 0.00023 -0.00217 -0.00052 -0.00268 1.10163 A68 0.65532 0.00049 -0.00053 0.00000 -0.00053 0.65480 A69 1.50743 0.00031 -0.00033 0.00029 -0.00004 1.50738 A70 1.37663 0.00028 -0.00022 -0.00026 -0.00048 1.37616 A71 2.05308 0.00070 0.00267 0.00000 0.00267 2.05575 A72 1.47067 0.00027 0.00126 0.00041 0.00168 1.47235 A73 1.97922 0.00075 -0.00129 -0.00031 -0.00161 1.97762 A74 2.03075 -0.00006 -0.00024 -0.00002 -0.00027 2.03048 A75 2.11102 -0.00027 0.00025 0.00003 0.00027 2.11129 A76 2.10667 -0.00004 -0.00065 -0.00002 -0.00067 2.10599 A77 0.59164 0.00021 0.00025 0.00025 0.00050 0.59214 A78 0.82935 0.00055 -0.00057 -0.00005 -0.00063 0.82872 A79 0.93539 0.00055 -0.00139 -0.00013 -0.00152 0.93387 A80 1.73866 -0.00021 -0.00266 0.00000 -0.00265 1.73601 A81 0.71084 0.00033 -0.00083 -0.00001 -0.00084 0.71001 A82 0.71180 0.00037 -0.00055 -0.00009 -0.00064 0.71115 A83 0.61026 0.00023 0.00050 -0.00004 0.00045 0.61071 A84 0.59104 0.00016 0.00046 0.00012 0.00059 0.59162 A85 0.91142 0.00027 -0.00018 0.00014 -0.00004 0.91137 A86 2.32948 0.00058 0.00496 0.00052 0.00549 2.33496 A87 0.91190 0.00033 -0.00012 0.00017 0.00005 0.91195 A88 0.66122 0.00022 0.00046 0.00016 0.00062 0.66183 A89 1.73121 -0.00037 -0.00027 -0.00035 -0.00061 1.73059 A90 0.93421 0.00058 -0.00145 -0.00012 -0.00157 0.93263 A91 1.03453 0.00050 0.00012 -0.00003 0.00008 1.03461 A92 1.51026 0.00034 0.00397 0.00032 0.00429 1.51456 A93 1.92117 -0.00035 -0.00131 -0.00044 -0.00176 1.91941 A94 0.87810 0.00047 -0.00214 -0.00015 -0.00229 0.87580 A95 1.17179 0.00051 -0.00075 -0.00010 -0.00085 1.17094 A96 2.05673 0.00017 0.00023 0.00023 0.00046 2.05719 A97 2.16131 -0.00028 -0.00075 -0.00008 -0.00083 2.16049 A98 1.92640 -0.00015 -0.00350 -0.00007 -0.00358 1.92282 A99 1.85821 -0.00021 -0.00198 0.00000 -0.00199 1.85622 A100 2.05504 0.00002 0.00074 -0.00016 0.00058 2.05561 A101 1.50651 0.00025 0.00443 0.00023 0.00467 1.51117 A102 1.95984 0.00036 0.00382 0.00009 0.00390 1.96374 A103 0.50566 0.00017 0.00044 -0.00004 0.00039 0.50605 A104 0.71199 0.00031 -0.00111 -0.00009 -0.00121 0.71079 A105 0.63858 0.00035 0.00043 0.00041 0.00084 0.63942 A106 2.16976 0.00080 0.00280 0.00028 0.00308 2.17284 A107 0.75187 0.00062 -0.00053 0.00008 -0.00046 0.75141 A108 0.74029 0.00057 0.00039 0.00012 0.00052 0.74081 A109 1.11039 0.00033 -0.00159 -0.00066 -0.00225 1.10814 A110 2.26778 0.00073 0.00242 0.00048 0.00290 2.27068 A111 0.99705 0.00065 -0.00016 0.00033 0.00017 0.99722 A112 0.75925 0.00047 0.00066 0.00037 0.00103 0.76029 A113 2.10342 0.00003 0.00035 -0.00009 0.00026 2.10368 A114 2.10830 -0.00027 0.00094 -0.00001 0.00092 2.10923 A115 2.03118 -0.00023 -0.00174 0.00003 -0.00170 2.02949 A116 1.99284 0.00088 -0.00199 -0.00050 -0.00249 1.99035 A117 1.38936 0.00032 -0.00142 -0.00039 -0.00180 1.38756 A118 1.47563 0.00020 0.00354 0.00018 0.00372 1.47935 A119 1.50852 0.00026 0.00176 0.00011 0.00187 1.51039 A120 0.65816 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0.00029 -0.00011 -1.84555 D74 -2.64743 -0.00010 -0.00260 -0.00021 -0.00282 -2.65025 D75 1.83501 0.00003 -0.00033 0.00033 0.00000 1.83501 D76 2.08996 0.00000 -0.00134 0.00012 -0.00122 2.08874 D77 -1.82668 -0.00003 -0.00189 -0.00018 -0.00207 -1.82875 D78 2.65200 0.00026 0.00237 0.00042 0.00279 2.65479 D79 1.84071 -0.00008 -0.00083 0.00029 -0.00054 1.84017 D80 2.65363 0.00021 -0.00097 -0.00006 -0.00103 2.65260 D81 1.89853 -0.00003 0.00046 0.00022 0.00068 1.89921 D82 -0.05947 -0.00002 0.00223 0.00022 0.00245 -0.05702 D83 1.99546 0.00020 0.00049 0.00013 0.00062 1.99609 D84 -2.55783 0.00009 -0.00058 0.00000 -0.00058 -2.55841 D85 -1.70144 -0.00018 0.00058 0.00052 0.00110 -1.70034 D86 -2.11524 -0.00011 -0.00116 -0.00011 -0.00127 -2.11651 D87 -3.00429 0.00005 -0.00098 0.00009 -0.00089 -3.00517 D88 -2.40587 0.00006 -0.00053 0.00005 -0.00048 -2.40636 D89 -3.09874 0.00001 0.00096 0.00008 0.00103 -3.09771 D90 -2.24235 -0.00026 0.00212 0.00059 0.00271 -2.23964 D91 -2.65615 -0.00020 0.00038 -0.00004 0.00034 -2.65581 D92 2.73799 -0.00004 0.00056 0.00016 0.00072 2.73871 D93 -2.94679 -0.00003 0.00101 0.00012 0.00113 -2.94566 D94 -2.10853 0.00016 0.00147 0.00003 0.00150 -2.10703 D95 -1.25213 -0.00011 0.00263 0.00055 0.00318 -1.24896 D96 -1.66594 -0.00004 0.00089 -0.00008 0.00081 -1.66513 D97 -2.55498 0.00011 0.00107 0.00012 0.00119 -2.55379 D98 -1.95657 0.00013 0.00152 0.00008 0.00159 -1.95497 D99 -2.65631 -0.00018 0.00015 0.00013 0.00028 -2.65603 D100 1.84642 -0.00005 -0.00277 -0.00032 -0.00308 1.84334 D101 -2.09045 0.00002 0.00078 -0.00015 0.00062 -2.08983 D102 -2.65266 -0.00015 0.00025 -0.00004 0.00021 -2.65244 D103 -1.84455 0.00013 0.00134 -0.00009 0.00124 -1.84331 D104 -1.99476 -0.00014 -0.00193 0.00004 -0.00190 -1.99666 D105 0.36377 0.00026 0.00060 -0.00004 0.00056 0.36432 D106 -1.64295 -0.00022 -0.00285 -0.00029 -0.00314 -1.64609 D107 1.34261 -0.00091 -0.00102 -0.00042 -0.00143 1.34118 D108 0.04677 0.00008 0.00062 0.00004 0.00066 0.04743 D109 0.57564 0.00022 0.00080 0.00000 0.00080 0.57644 D110 2.16728 0.00101 0.00230 0.00036 0.00266 2.16994 D111 0.16056 0.00053 -0.00115 0.00012 -0.00103 0.15953 D112 -3.13706 -0.00016 0.00068 -0.00001 0.00067 -3.13639 D113 1.85029 0.00082 0.00232 0.00045 0.00277 1.85305 D114 2.37916 0.00097 0.00250 0.00041 0.00290 2.38206 D115 -1.26465 -0.00051 -0.00042 0.00030 -0.00012 -1.26477 D116 3.01182 -0.00099 -0.00387 0.00006 -0.00381 3.00800 D117 -0.28581 -0.00169 -0.00204 -0.00007 -0.00211 -0.28791 D118 -1.58164 -0.00070 -0.00040 0.00039 -0.00001 -1.58166 D119 -1.05277 -0.00056 -0.00022 0.00035 0.00012 -1.05265 D120 1.27685 0.00074 -0.00081 -0.00018 -0.00099 1.27586 D121 -2.17669 -0.00109 -0.00280 -0.00042 -0.00323 -2.17992 D122 1.59103 0.00092 -0.00089 -0.00018 -0.00107 1.58996 D123 -1.86252 -0.00091 -0.00289 -0.00042 -0.00331 -1.86582 D124 0.29587 0.00181 0.00169 -0.00002 0.00167 0.29753 D125 3.12550 -0.00001 -0.00031 -0.00026 -0.00057 3.12493 D126 -3.00161 0.00113 0.00347 -0.00011 0.00336 -2.99825 D127 -0.17198 -0.00069 0.00148 -0.00035 0.00112 -0.17085 D128 -1.01052 0.00054 0.00154 0.00017 0.00171 -1.00881 D129 3.07690 -0.00003 0.00079 -0.00012 0.00066 3.07756 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.011720 0.001800 NO RMS Displacement 0.001526 0.001200 NO Predicted change in Energy=-2.348300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396164 -3.666076 1.125747 2 6 0 1.116350 -2.319820 1.199336 3 1 0 0.094601 -2.011443 1.062114 4 6 0 2.079108 -1.343290 1.267378 5 1 0 1.810509 -0.307108 1.331167 6 1 0 3.089152 -1.588986 1.528640 7 6 0 2.701318 -1.389506 -1.196692 8 1 0 3.492224 -0.667043 -1.149633 9 1 0 1.731818 -1.016692 -1.460933 10 6 0 2.974873 -2.733479 -1.256613 11 1 0 3.993056 -3.046889 -1.104159 12 6 0 2.006289 -3.709744 -1.324581 13 1 0 1.001763 -3.461654 -1.604553 14 1 0 2.273740 -4.746416 -1.384976 15 1 0 2.367879 -4.034778 1.387868 16 1 0 0.606786 -4.390797 1.089476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376996 0.000000 3 H 2.106163 1.076056 0.000000 4 C 2.425244 1.373005 2.104003 0.000000 5 H 3.390655 2.133130 2.433410 1.072327 0.000000 6 H 2.709767 2.129439 3.059976 1.071827 1.821300 7 C 3.504272 3.019695 3.504852 2.541835 2.890536 8 H 4.308715 3.727480 4.271192 2.880304 3.018623 9 H 3.717904 3.025553 3.167929 2.769649 2.881930 10 C 3.006277 3.107557 3.767466 3.017541 3.733581 11 H 3.478465 3.756349 4.578519 3.491366 4.266230 12 C 2.525524 3.015633 3.497869 3.510507 4.320793 13 H 2.766203 3.029639 3.168149 3.727751 4.384482 14 H 2.870715 3.729154 4.268135 4.319043 5.224889 15 H 1.071857 2.131420 3.060684 2.709615 3.769535 16 H 1.072219 2.135573 2.434011 3.389201 4.264256 6 7 8 9 10 6 H 0.000000 7 C 2.760008 0.000000 8 H 2.861047 1.072241 0.000000 9 H 3.332779 1.071794 1.821589 0.000000 10 C 3.013396 1.372839 2.132898 2.129387 0.000000 11 H 3.142316 2.103347 2.432400 3.059768 1.076180 12 C 3.716326 2.425474 3.390669 2.710434 1.376905 13 H 4.204875 2.710836 3.770835 2.555669 2.131775 14 H 4.373033 3.389265 4.263962 3.769653 2.135411 15 H 2.553811 3.713300 4.364023 4.198699 3.009169 16 H 3.768972 4.315250 5.215909 4.376628 3.722724 11 12 13 14 15 11 H 0.000000 12 C 2.105992 0.000000 13 H 3.061087 1.071917 0.000000 14 H 2.433782 1.072318 1.821195 0.000000 15 H 3.134856 2.755680 3.339061 2.864255 0.000000 16 H 4.252640 2.872302 2.876997 3.004682 1.821328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230206 -1.217818 -0.246149 2 6 0 1.517557 -0.006417 0.342113 3 1 0 1.842962 -0.011293 1.367776 4 6 0 1.253417 1.207312 -0.242897 5 1 0 1.503246 2.124794 0.252783 6 1 0 1.050080 1.275037 -1.293078 7 6 0 -1.241222 1.217585 0.244542 8 1 0 -1.472383 2.137917 -0.254710 9 1 0 -1.047654 1.282948 1.296683 10 6 0 -1.513408 0.007260 -0.343433 11 1 0 -1.823920 0.007065 -1.373844 12 6 0 -1.246753 -1.207881 0.246646 13 1 0 -1.062477 -1.272675 1.300614 14 1 0 -1.493067 -2.125991 -0.249610 15 1 0 1.034113 -1.278719 -1.298155 16 1 0 1.470326 -2.139330 0.246611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5120073 3.0463242 2.0638769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2892807597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593637516 A.U. after 10 cycles Convg = 0.4453D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005299595 -0.000370547 -0.021369311 2 6 0.000077906 -0.000165925 -0.000129917 3 1 0.000025937 0.000068086 -0.000213528 4 6 0.004812498 -0.000413818 -0.018897655 5 1 0.000040931 0.000005524 -0.000135969 6 1 -0.000034258 0.000017978 -0.000003725 7 6 -0.004751462 0.000489721 0.019043072 8 1 -0.000003022 0.000042885 -0.000153063 9 1 -0.000039509 0.000046476 0.000101751 10 6 0.000004891 0.000031732 0.000185054 11 1 -0.000025813 0.000002225 -0.000064582 12 6 -0.005261354 0.000418084 0.021393831 13 1 -0.000038010 -0.000012129 0.000140071 14 1 -0.000047607 0.000014226 -0.000024594 15 1 -0.000067593 -0.000099294 0.000031547 16 1 0.000006871 -0.000075224 0.000097019 ------------------------------------------------------------------- Cartesian Forces: Max 0.021393831 RMS 0.006014891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004063197 RMS 0.000745871 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -8.25D-06 DEPred=-2.35D-06 R= 3.51D+00 SS= 1.41D+00 RLast= 4.56D-02 DXNew= 4.1652D+00 1.3678D-01 Trust test= 3.51D+00 RLast= 4.56D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00298 0.00398 0.00865 0.01505 0.01537 Eigenvalues --- 0.02007 0.02441 0.03381 0.03536 0.03891 Eigenvalues --- 0.04032 0.04158 0.04361 0.04651 0.04743 Eigenvalues --- 0.05101 0.06073 0.06362 0.06655 0.06714 Eigenvalues --- 0.07375 0.07780 0.08078 0.09311 0.10183 Eigenvalues --- 0.10289 0.19166 0.21369 0.22668 0.22899 Eigenvalues --- 0.26051 0.26397 0.26717 0.26913 0.27272 Eigenvalues --- 0.28039 0.29161 0.30530 0.31285 0.36882 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.49619945D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.55541 -3.66663 4.26330 -2.27969 0.12761 Iteration 1 RMS(Cart)= 0.00092880 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000188 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60214 0.00101 -0.00001 -0.00007 -0.00007 2.60207 R2 5.68104 -0.00183 0.00153 0.00052 0.00206 5.68310 R3 6.57335 -0.00081 0.00499 0.00076 0.00575 6.57910 R4 4.77255 -0.00406 -0.00001 0.00000 -0.00001 4.77254 R5 5.22737 -0.00244 -0.00261 -0.00073 -0.00334 5.22402 R6 5.42487 -0.00261 0.00244 -0.00001 0.00244 5.42730 R7 2.02552 0.00064 -0.00003 0.00005 0.00001 2.02553 R8 2.02620 0.00083 0.00015 -0.00008 0.00007 2.02627 R9 2.03345 0.00049 0.00022 -0.00021 0.00001 2.03346 R10 2.59460 0.00091 0.00023 -0.00012 0.00011 2.59471 R11 5.70640 -0.00168 -0.00225 -0.00032 -0.00257 5.70383 R12 7.04392 -0.00005 -0.00052 0.00019 -0.00032 7.04359 R13 5.71747 -0.00088 -0.00480 -0.00080 -0.00560 5.71187 R14 5.87243 -0.00072 0.00004 -0.00071 -0.00067 5.87176 R15 7.09847 0.00044 0.00378 -0.00044 0.00334 7.10182 R16 5.69872 -0.00213 -0.00159 -0.00115 -0.00274 5.69598 R17 5.72519 -0.00110 -0.00420 -0.00198 -0.00618 5.71901 R18 6.62321 -0.00070 -0.00548 -0.00163 -0.00710 6.61611 R19 7.11948 0.00043 -0.00283 -0.00194 -0.00477 7.11470 R20 6.61002 -0.00095 -0.00405 -0.00237 -0.00642 6.60359 R21 2.02640 0.00082 0.00004 -0.00003 0.00001 2.02641 R22 2.02546 0.00053 0.00002 -0.00001 0.00000 2.02546 R23 4.80337 -0.00364 0.00000 0.00000 0.00000 4.80337 R24 5.44299 -0.00219 0.00152 0.00068 0.00221 5.44519 R25 5.23388 -0.00227 -0.00179 -0.00039 -0.00218 5.23169 R26 5.70233 -0.00192 0.00199 -0.00048 0.00151 5.70384 R27 6.59773 -0.00076 0.00547 -0.00031 0.00517 6.60289 R28 5.46232 -0.00236 -0.00114 -0.00088 -0.00202 5.46030 R29 5.21566 -0.00214 0.00388 0.00072 0.00460 5.22026 R30 5.69449 -0.00099 0.00553 0.00018 0.00572 5.70021 R31 2.02624 0.00072 0.00015 -0.00014 0.00001 2.02625 R32 2.02540 0.00061 -0.00004 0.00003 -0.00001 2.02539 R33 2.59429 0.00094 0.00033 -0.00012 0.00021 2.59450 R34 2.03369 0.00042 0.00016 -0.00027 -0.00011 2.03357 R35 2.60197 0.00095 0.00005 0.00000 0.00005 2.60203 R36 5.68651 -0.00088 0.00617 0.00134 0.00751 5.69402 R37 7.03493 -0.00006 -0.00009 0.00038 0.00028 7.03521 R38 2.02563 0.00068 -0.00002 0.00001 -0.00001 2.02562 R39 2.02639 0.00087 0.00007 -0.00004 0.00003 2.02642 R40 5.20748 -0.00253 0.00423 0.00088 0.00512 5.21260 R41 5.42786 -0.00248 -0.00188 -0.00001 -0.00189 5.42597 A1 2.06780 0.00077 -0.00095 -0.00052 -0.00147 2.06633 A2 2.10303 0.00001 0.00039 -0.00014 0.00026 2.10329 A3 2.10950 -0.00031 0.00059 -0.00004 0.00055 2.11005 A4 0.75214 0.00058 0.00005 -0.00004 0.00001 0.75215 A5 0.74236 0.00055 -0.00012 -0.00006 -0.00018 0.74217 A6 0.64475 0.00027 -0.00070 -0.00014 -0.00083 0.64391 A7 1.00101 0.00058 -0.00045 -0.00011 -0.00056 1.00045 A8 0.76424 0.00038 -0.00039 -0.00010 -0.00049 0.76375 A9 1.09414 0.00030 0.00279 0.00052 0.00331 1.09745 A10 2.27609 0.00071 -0.00174 0.00000 -0.00175 2.27434 A11 0.65696 0.00055 -0.00025 0.00009 -0.00016 0.65680 A12 1.97801 0.00084 0.00248 0.00054 0.00302 1.98103 A13 1.48227 0.00024 -0.00109 -0.00003 -0.00113 1.48115 A14 1.37687 0.00028 0.00246 0.00046 0.00292 1.37979 A15 1.51187 0.00033 -0.00136 0.00010 -0.00126 1.51061 A16 2.02996 -0.00013 -0.00112 0.00020 -0.00092 2.02904 A17 2.05592 0.00020 0.00045 -0.00013 0.00032 2.05624 A18 2.15978 -0.00029 -0.00016 0.00010 -0.00006 2.15972 A19 1.72353 -0.00027 0.00071 0.00048 0.00119 1.72472 A20 1.84451 -0.00028 0.00069 0.00042 0.00112 1.84562 A21 1.91003 -0.00023 0.00095 0.00054 0.00149 1.91152 A22 2.05817 0.00000 -0.00032 0.00001 -0.00032 2.05785 A23 1.97991 0.00030 -0.00216 -0.00069 -0.00285 1.97705 A24 1.52838 0.00019 -0.00229 -0.00076 -0.00305 1.52533 A25 2.35244 0.00049 -0.00257 -0.00083 -0.00339 2.34904 A26 1.52486 0.00026 -0.00178 -0.00079 -0.00257 1.52229 A27 1.73388 -0.00029 0.00080 0.00014 0.00094 1.73482 A28 1.91818 -0.00023 0.00131 0.00023 0.00154 1.91972 A29 0.59364 0.00018 -0.00024 -0.00003 -0.00027 0.59338 A30 0.82714 0.00055 0.00027 0.00010 0.00037 0.82750 A31 0.92932 0.00057 0.00055 0.00013 0.00068 0.93000 A32 0.50592 0.00017 -0.00007 -0.00007 -0.00014 0.50578 A33 0.60900 0.00020 0.00016 -0.00003 0.00012 0.60913 A34 0.66202 0.00019 0.00009 -0.00003 0.00006 0.66208 A35 1.03427 0.00048 0.00021 0.00002 0.00023 1.03450 A36 1.16799 0.00053 0.00042 0.00004 0.00046 1.16845 A37 0.70867 0.00034 0.00026 0.00008 0.00034 0.70902 A38 0.91270 0.00030 -0.00013 0.00001 -0.00012 0.91258 A39 0.93052 0.00057 0.00040 0.00014 0.00055 0.93107 A40 0.87144 0.00047 0.00057 0.00013 0.00070 0.87214 A41 0.70906 0.00037 0.00029 0.00013 0.00043 0.70948 A42 0.59446 0.00015 -0.00038 0.00002 -0.00037 0.59410 A43 0.91282 0.00030 -0.00020 0.00009 -0.00012 0.91270 A44 0.70738 0.00031 0.00051 0.00021 0.00072 0.70810 A45 2.11130 -0.00026 0.00036 -0.00008 0.00028 2.11158 A46 2.10578 -0.00003 0.00009 -0.00003 0.00005 2.10583 A47 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0.15953 0.00055 -0.00048 0.00005 -0.00043 0.15909 D112 -3.13639 -0.00017 0.00037 0.00027 0.00064 -3.13575 D113 1.85305 0.00081 0.00179 0.00039 0.00218 1.85523 D114 2.38206 0.00096 0.00166 0.00043 0.00209 2.38415 D115 -1.26477 -0.00050 0.00070 0.00036 0.00106 -1.26371 D116 3.00800 -0.00095 -0.00137 0.00001 -0.00136 3.00664 D117 -0.28791 -0.00167 -0.00052 0.00023 -0.00029 -0.28820 D118 -1.58166 -0.00069 0.00090 0.00035 0.00125 -1.58040 D119 -1.05265 -0.00054 0.00077 0.00039 0.00116 -1.05149 D120 1.27586 0.00073 -0.00086 -0.00031 -0.00118 1.27468 D121 -2.17992 -0.00107 -0.00190 -0.00012 -0.00201 -2.18194 D122 1.58996 0.00092 -0.00092 -0.00027 -0.00119 1.58877 D123 -1.86582 -0.00088 -0.00196 -0.00007 -0.00203 -1.86785 D124 0.29753 0.00180 0.00032 -0.00038 -0.00007 0.29747 D125 3.12493 0.00000 -0.00072 -0.00019 -0.00090 3.12403 D126 -2.99825 0.00110 0.00121 -0.00017 0.00104 -2.99722 D127 -0.17085 -0.00070 0.00018 0.00003 0.00020 -0.17065 D128 -1.00881 0.00054 0.00053 0.00027 0.00080 -1.00801 D129 3.07756 -0.00008 0.00046 -0.00034 0.00013 3.07769 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008073 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-8.584051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396184 -3.666150 1.126293 2 6 0 1.116494 -2.319819 1.198224 3 1 0 0.095318 -2.010946 1.057843 4 6 0 2.079396 -1.343466 1.267931 5 1 0 1.811216 -0.307113 1.330727 6 1 0 3.088809 -1.589246 1.531536 7 6 0 2.701150 -1.389408 -1.196261 8 1 0 3.491630 -0.666375 -1.150752 9 1 0 1.731066 -1.017149 -1.459107 10 6 0 2.975177 -2.733354 -1.257176 11 1 0 3.993720 -3.046751 -1.107551 12 6 0 2.006504 -3.709650 -1.323985 13 1 0 1.001488 -3.461543 -1.602158 14 1 0 2.273365 -4.746389 -1.386086 15 1 0 2.367002 -4.035171 1.391302 16 1 0 0.607109 -4.391191 1.088806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376956 0.000000 3 H 2.106333 1.076063 0.000000 4 C 2.425222 1.373064 2.103861 0.000000 5 H 3.390749 2.133350 2.433479 1.072330 0.000000 6 H 2.709747 2.129521 3.059936 1.071826 1.821108 7 C 3.504390 3.018337 3.501093 2.541836 2.889465 8 H 4.309812 3.727309 4.268571 2.881473 3.018376 9 H 3.716672 3.022591 3.162015 2.768493 2.879887 10 C 3.007366 3.107201 3.764940 3.018340 3.733455 11 H 3.481510 3.758119 4.578139 3.494099 4.267803 12 C 2.525519 3.014181 3.494471 3.510295 4.320057 13 H 2.764435 3.026368 3.162433 3.726332 4.382682 14 H 2.872005 3.728975 4.266067 4.319875 5.225115 15 H 1.071864 2.131545 3.060920 2.709837 3.769747 16 H 1.072254 2.135890 2.434842 3.389446 4.264750 6 7 8 9 10 6 H 0.000000 7 C 2.762442 0.000000 8 H 2.865069 1.072244 0.000000 9 H 3.333873 1.071788 1.821459 0.000000 10 C 3.016423 1.372950 2.133179 2.129307 0.000000 11 H 3.147691 2.103662 2.433136 3.059817 1.076121 12 C 3.717727 2.425360 3.390743 2.709924 1.376933 13 H 4.205050 2.710599 3.770615 2.554958 2.131835 14 H 4.375502 3.389448 4.264513 3.769172 2.135760 15 H 2.554059 3.715804 4.367564 4.199727 3.013144 16 H 3.769050 4.314770 5.216353 4.374849 3.722875 11 12 13 14 15 11 H 0.000000 12 C 2.106017 0.000000 13 H 3.061069 1.071912 0.000000 14 H 2.434332 1.072334 1.820766 0.000000 15 H 3.141250 2.758388 3.339833 2.868533 0.000000 16 H 4.254484 2.871300 2.874208 3.004608 1.820845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231013 -1.217592 -0.246127 2 6 0 1.516444 -0.006065 0.342720 3 1 0 1.838674 -0.010331 1.369394 4 6 0 1.253497 1.207524 -0.243253 5 1 0 1.501978 2.125328 0.252515 6 1 0 1.052639 1.275003 -1.293925 7 6 0 -1.241097 1.217317 0.244429 8 1 0 -1.473618 2.137911 -0.253714 9 1 0 -1.046200 1.282152 1.296351 10 6 0 -1.514007 0.007005 -0.343498 11 1 0 -1.827116 0.006654 -1.373060 12 6 0 -1.246026 -1.208038 0.246249 13 1 0 -1.060017 -1.272766 1.299913 14 1 0 -1.493358 -2.126553 -0.248781 15 1 0 1.038017 -1.279010 -1.298682 16 1 0 1.470058 -2.139299 0.246865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5117548 3.0465131 2.0640254 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2881898312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593641095 A.U. after 9 cycles Convg = 0.9092D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005267631 -0.000476723 -0.021351454 2 6 0.000123024 -0.000084192 -0.000066140 3 1 0.000012971 0.000021903 -0.000177470 4 6 0.004788920 -0.000421710 -0.018922475 5 1 -0.000004430 -0.000010559 -0.000137170 6 1 -0.000010609 -0.000014885 -0.000043739 7 6 -0.004725891 0.000411625 0.019022429 8 1 0.000017013 0.000017133 -0.000121005 9 1 -0.000041175 0.000051198 0.000108861 10 6 -0.000070624 0.000063751 0.000132347 11 1 0.000001181 0.000018488 0.000001660 12 6 -0.005304028 0.000378323 0.021340887 13 1 -0.000029756 0.000035703 0.000127757 14 1 0.000023921 0.000033189 0.000030034 15 1 -0.000004408 -0.000032879 -0.000033275 16 1 -0.000043739 0.000009634 0.000088753 ------------------------------------------------------------------- Cartesian Forces: Max 0.021351454 RMS 0.006009140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004057445 RMS 0.000744771 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -3.58D-06 DEPred=-8.58D-07 R= 4.17D+00 SS= 1.41D+00 RLast= 2.84D-02 DXNew= 4.1652D+00 8.5265D-02 Trust test= 4.17D+00 RLast= 2.84D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00374 0.00842 0.01362 0.01506 Eigenvalues --- 0.01996 0.02270 0.03068 0.03456 0.03549 Eigenvalues --- 0.03994 0.04148 0.04242 0.04361 0.04680 Eigenvalues --- 0.04804 0.05944 0.06286 0.06469 0.06712 Eigenvalues --- 0.07268 0.07678 0.08043 0.09225 0.10035 Eigenvalues --- 0.10191 0.19026 0.21267 0.22703 0.22904 Eigenvalues --- 0.26036 0.26393 0.26703 0.26940 0.27234 Eigenvalues --- 0.28091 0.29192 0.30535 0.31234 0.36168 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.43531906D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.60327 -6.54340 5.48163 -4.59373 2.05223 Iteration 1 RMS(Cart)= 0.00138884 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60207 0.00100 -0.00029 0.00012 -0.00016 2.60191 R2 5.68310 -0.00183 0.00456 0.00000 0.00456 5.68766 R3 6.57910 -0.00081 0.00710 0.00077 0.00786 6.58696 R4 4.77254 -0.00406 0.00000 0.00000 0.00000 4.77254 R5 5.22402 -0.00244 -0.00548 -0.00061 -0.00609 5.21794 R6 5.42730 -0.00262 0.00085 0.00005 0.00091 5.42821 R7 2.02553 0.00066 0.00008 -0.00003 0.00006 2.02559 R8 2.02627 0.00081 0.00005 0.00002 0.00006 2.02633 R9 2.03346 0.00048 -0.00002 0.00011 0.00009 2.03355 R10 2.59471 0.00087 -0.00012 -0.00003 -0.00015 2.59456 R11 5.70383 -0.00169 -0.00103 -0.00032 -0.00135 5.70248 R12 7.04359 -0.00006 0.00284 0.00009 0.00293 7.04652 R13 5.71187 -0.00088 -0.00524 -0.00086 -0.00610 5.70577 R14 5.87176 -0.00071 -0.00292 -0.00017 -0.00309 5.86867 R15 7.10182 0.00045 0.00055 0.00043 0.00098 7.10279 R16 5.69598 -0.00212 -0.00716 0.00004 -0.00712 5.68886 R17 5.71901 -0.00109 -0.01302 -0.00029 -0.01331 5.70570 R18 6.61611 -0.00069 -0.00892 -0.00023 -0.00915 6.60696 R19 7.11470 0.00044 -0.00947 -0.00028 -0.00975 7.10496 R20 6.60359 -0.00095 -0.01282 -0.00027 -0.01309 6.59050 R21 2.02641 0.00081 -0.00008 -0.00001 -0.00009 2.02632 R22 2.02546 0.00056 -0.00005 0.00002 -0.00002 2.02543 R23 4.80337 -0.00364 0.00002 0.00000 0.00001 4.80339 R24 5.44519 -0.00219 0.00486 0.00039 0.00525 5.45044 R25 5.23169 -0.00227 -0.00352 -0.00073 -0.00424 5.22745 R26 5.70384 -0.00193 -0.00218 0.00022 -0.00196 5.70188 R27 6.60289 -0.00077 0.00116 0.00062 0.00178 6.60467 R28 5.46030 -0.00235 -0.00513 -0.00038 -0.00551 5.45479 R29 5.22026 -0.00215 0.00411 0.00002 0.00413 5.22439 R30 5.70021 -0.00101 0.00179 0.00021 0.00200 5.70221 R31 2.02625 0.00073 -0.00009 0.00017 0.00008 2.02633 R32 2.02539 0.00061 0.00015 -0.00012 0.00002 2.02541 R33 2.59450 0.00090 -0.00007 0.00005 -0.00003 2.59447 R34 2.03357 0.00044 -0.00018 0.00017 -0.00001 2.03356 R35 2.60203 0.00094 -0.00002 0.00001 -0.00002 2.60201 R36 5.69402 -0.00091 0.00999 -0.00003 0.00996 5.70398 R37 7.03521 -0.00007 0.00388 0.00014 0.00403 7.03924 R38 2.02562 0.00067 0.00002 -0.00011 -0.00009 2.02553 R39 2.02642 0.00087 -0.00012 0.00003 -0.00009 2.02633 R40 5.21260 -0.00254 0.00489 -0.00016 0.00473 5.21733 R41 5.42597 -0.00248 0.00025 0.00017 0.00043 5.42640 A1 2.06633 0.00078 -0.00334 -0.00001 -0.00335 2.06297 A2 2.10329 -0.00001 0.00034 -0.00004 0.00030 2.10359 A3 2.11005 -0.00032 0.00027 -0.00014 0.00013 2.11018 A4 0.75215 0.00057 -0.00023 0.00005 -0.00019 0.75197 A5 0.74217 0.00054 -0.00043 0.00001 -0.00043 0.74175 A6 0.64391 0.00027 -0.00111 -0.00004 -0.00115 0.64276 A7 1.00045 0.00058 -0.00072 0.00000 -0.00072 0.99973 A8 0.76375 0.00038 -0.00083 -0.00001 -0.00085 0.76290 A9 1.09745 0.00028 0.00339 0.00003 0.00342 1.10087 A10 2.27434 0.00073 -0.00063 0.00017 -0.00046 2.27388 A11 0.65680 0.00055 0.00031 -0.00001 0.00031 0.65711 A12 1.98103 0.00082 0.00308 -0.00006 0.00302 1.98404 A13 1.48115 0.00025 -0.00014 -0.00007 -0.00020 1.48094 A14 1.37979 0.00027 0.00253 -0.00011 0.00242 1.38221 A15 1.51061 0.00035 0.00021 0.00018 0.00038 1.51099 A16 2.02904 -0.00010 -0.00041 0.00018 -0.00023 2.02881 A17 2.05624 0.00017 0.00034 -0.00038 -0.00003 2.05621 A18 2.15972 -0.00029 0.00044 0.00015 0.00059 2.16031 A19 1.72472 -0.00028 0.00298 0.00008 0.00306 1.72777 A20 1.84562 -0.00029 0.00261 0.00004 0.00265 1.84827 A21 1.91152 -0.00024 0.00344 0.00015 0.00359 1.91510 A22 2.05785 0.00002 -0.00093 0.00024 -0.00069 2.05716 A23 1.97705 0.00032 -0.00479 0.00012 -0.00467 1.97238 A24 1.52533 0.00020 -0.00496 0.00000 -0.00497 1.52037 A25 2.34904 0.00050 -0.00495 -0.00017 -0.00513 2.34392 A26 1.52229 0.00026 -0.00422 -0.00021 -0.00443 1.51786 A27 1.73482 -0.00029 0.00053 0.00015 0.00069 1.73551 A28 1.91972 -0.00024 0.00126 0.00024 0.00150 1.92122 A29 0.59338 0.00018 -0.00002 -0.00006 -0.00009 0.59329 A30 0.82750 0.00054 0.00059 0.00006 0.00064 0.82815 A31 0.93000 0.00056 0.00094 0.00014 0.00108 0.93108 A32 0.50578 0.00017 -0.00048 -0.00001 -0.00050 0.50528 A33 0.60913 0.00020 -0.00019 -0.00001 -0.00020 0.60893 A34 0.66208 0.00018 0.00004 -0.00010 -0.00007 0.66201 A35 1.03450 0.00048 0.00011 0.00002 0.00013 1.03463 A36 1.16845 0.00052 0.00038 0.00011 0.00049 1.16894 A37 0.70902 0.00034 0.00050 0.00008 0.00058 0.70960 A38 0.91258 0.00030 0.00019 -0.00001 0.00018 0.91277 A39 0.93107 0.00056 0.00096 0.00016 0.00112 0.93219 A40 0.87214 0.00046 0.00105 0.00026 0.00131 0.87345 A41 0.70948 0.00037 0.00086 0.00005 0.00091 0.71039 A42 0.59410 0.00015 -0.00017 0.00001 -0.00016 0.59394 A43 0.91270 0.00030 0.00040 0.00002 0.00041 0.91312 A44 0.70810 0.00030 0.00118 0.00006 0.00124 0.70933 A45 2.11158 -0.00026 -0.00020 0.00011 -0.00010 2.11148 A46 2.10583 -0.00003 0.00023 -0.00008 0.00016 2.10599 A47 2.02945 -0.00011 0.00032 0.00006 0.00039 2.02984 A48 1.51540 0.00023 -0.00260 -0.00015 -0.00275 1.51264 A49 1.48299 0.00015 -0.00293 -0.00026 -0.00319 1.47979 A50 2.17517 0.00069 -0.00267 -0.00023 -0.00289 2.17227 A51 2.27569 0.00062 -0.00261 -0.00032 -0.00293 2.27275 A52 1.36817 0.00033 0.00263 -0.00002 0.00261 1.37078 A53 1.96902 0.00083 0.00254 0.00004 0.00258 1.97160 A54 1.09218 0.00030 0.00219 0.00002 0.00221 1.09439 A55 0.64031 0.00030 -0.00012 -0.00011 -0.00023 0.64008 A56 0.65532 0.00049 -0.00025 0.00003 -0.00022 0.65510 A57 0.73851 0.00049 -0.00003 -0.00004 -0.00008 0.73843 A58 0.76029 0.00039 -0.00001 -0.00017 -0.00018 0.76011 A59 0.74889 0.00055 0.00037 0.00004 0.00042 0.74931 A60 0.99645 0.00058 0.00008 -0.00004 0.00005 0.99650 A61 0.73768 0.00050 0.00031 0.00007 0.00037 0.73805 A62 0.74956 0.00051 -0.00009 0.00001 -0.00008 0.74948 A63 0.63846 0.00025 0.00104 0.00011 0.00115 0.63961 A64 0.75860 0.00035 0.00071 0.00015 0.00086 0.75946 A65 0.99542 0.00052 0.00082 0.00008 0.00090 0.99632 A66 2.26671 0.00067 0.00294 0.00034 0.00329 2.27000 A67 1.09942 0.00023 -0.00303 -0.00029 -0.00332 1.09610 A68 0.65464 0.00050 0.00022 0.00004 0.00027 0.65491 A69 1.50812 0.00032 0.00223 0.00020 0.00242 1.51054 A70 1.37516 0.00025 -0.00212 -0.00041 -0.00253 1.37264 A71 2.05661 0.00069 -0.00049 0.00013 -0.00036 2.05625 A72 1.47406 0.00026 0.00307 0.00013 0.00321 1.47727 A73 1.97611 0.00073 -0.00225 -0.00037 -0.00261 1.97350 A74 2.03026 -0.00007 -0.00037 0.00005 -0.00032 2.02994 A75 2.11159 -0.00029 0.00049 -0.00018 0.00031 2.11189 A76 2.10570 -0.00002 -0.00007 0.00016 0.00008 2.10578 A77 0.59272 0.00020 0.00107 -0.00002 0.00106 0.59378 A78 0.82844 0.00054 -0.00014 0.00003 -0.00011 0.82833 A79 0.93317 0.00054 -0.00044 0.00002 -0.00043 0.93274 A80 1.73520 -0.00020 0.00061 -0.00004 0.00056 1.73576 A81 0.70976 0.00033 0.00013 -0.00002 0.00011 0.70987 A82 0.71082 0.00037 -0.00033 0.00002 -0.00031 0.71051 A83 0.61079 0.00022 -0.00034 -0.00002 -0.00036 0.61043 A84 0.59209 0.00015 0.00076 0.00009 0.00085 0.59294 A85 0.91166 0.00027 0.00090 0.00007 0.00096 0.91263 A86 2.33835 0.00053 0.00341 0.00037 0.00378 2.34212 A87 0.91226 0.00033 0.00076 0.00000 0.00076 0.91301 A88 0.66230 0.00020 0.00045 -0.00010 0.00035 0.66265 A89 1.72977 -0.00039 -0.00157 0.00007 -0.00150 1.72827 A90 0.93192 0.00057 -0.00051 0.00004 -0.00047 0.93145 A91 1.03457 0.00048 -0.00028 -0.00001 -0.00029 1.03427 A92 1.51703 0.00030 0.00198 0.00020 0.00218 1.51921 A93 1.91802 -0.00036 -0.00199 0.00002 -0.00197 1.91605 A94 0.87481 0.00046 -0.00069 0.00003 -0.00066 0.87415 A95 1.17047 0.00050 -0.00052 -0.00001 -0.00053 1.16994 A96 2.05762 0.00017 0.00038 -0.00022 0.00015 2.05777 A97 2.16012 -0.00028 -0.00012 0.00010 -0.00001 2.16011 A98 1.92158 -0.00014 0.00023 -0.00004 0.00019 1.92177 A99 1.85562 -0.00022 0.00036 -0.00009 0.00026 1.85588 A100 2.05569 0.00002 -0.00012 0.00016 0.00004 2.05573 A101 1.51377 0.00021 0.00214 0.00040 0.00255 1.51632 A102 1.96573 0.00034 0.00153 0.00046 0.00199 1.96772 A103 0.50604 0.00019 -0.00024 0.00002 -0.00022 0.50582 A104 0.71016 0.00030 -0.00043 -0.00003 -0.00047 0.70970 A105 0.64044 0.00034 0.00192 -0.00001 0.00190 0.64234 A106 2.17455 0.00077 0.00130 0.00004 0.00134 2.17589 A107 0.75145 0.00061 0.00045 0.00001 0.00046 0.75191 A108 0.74126 0.00055 0.00058 -0.00002 0.00056 0.74182 A109 1.10580 0.00031 -0.00411 -0.00021 -0.00432 1.10148 A110 2.27255 0.00071 0.00208 0.00001 0.00209 2.27463 A111 0.99786 0.00065 0.00151 0.00001 0.00152 0.99938 A112 0.76132 0.00044 0.00157 -0.00011 0.00146 0.76278 A113 2.10374 -0.00002 -0.00046 0.00016 -0.00030 2.10344 A114 2.10975 -0.00030 0.00004 0.00003 0.00007 2.10981 A115 2.02871 -0.00016 0.00049 -0.00010 0.00038 2.02910 A116 1.98811 0.00089 -0.00335 -0.00031 -0.00366 1.98445 A117 1.38580 0.00031 -0.00281 -0.00042 -0.00322 1.38258 A118 1.48107 0.00017 0.00069 -0.00002 0.00067 1.48174 A119 1.51123 0.00027 0.00052 0.00012 0.00063 1.51186 A120 0.65754 0.00055 -0.00035 0.00003 -0.00031 0.65723 D1 1.65033 0.00014 -0.00385 0.00002 -0.00383 1.64650 D2 -1.34125 0.00088 -0.00264 -0.00003 -0.00267 -1.34392 D3 -0.36745 -0.00022 -0.00023 0.00012 -0.00011 -0.36756 D4 -0.58027 -0.00017 0.00012 0.00011 0.00023 -0.58004 D5 -0.05338 -0.00003 0.00002 0.00010 0.00012 -0.05326 D6 -2.99398 0.00097 -0.00247 -0.00015 -0.00262 -2.99660 D7 0.29762 0.00170 -0.00126 -0.00020 -0.00147 0.29616 D8 1.27142 0.00061 0.00115 -0.00005 0.00110 1.27252 D9 1.05860 0.00066 0.00150 -0.00006 0.00144 1.06004 D10 1.58549 0.00079 0.00140 -0.00007 0.00133 1.58682 D11 -0.16671 -0.00069 -0.00180 -0.00011 -0.00191 -0.16863 D12 3.12489 0.00005 -0.00060 -0.00016 -0.00076 3.12413 D13 -2.18450 -0.00105 0.00181 -0.00001 0.00180 -2.18269 D14 -2.39732 -0.00100 0.00216 -0.00002 0.00215 -2.39517 D15 -1.87043 -0.00086 0.00206 -0.00003 0.00203 -1.86839 D16 1.24490 0.00017 -0.00257 0.00004 -0.00253 1.24237 D17 2.10330 -0.00019 -0.00096 0.00016 -0.00080 2.10250 D18 2.54809 -0.00013 -0.00073 0.00014 -0.00058 2.54751 D19 1.66344 -0.00004 -0.00115 0.00018 -0.00097 1.66247 D20 2.23385 0.00039 -0.00169 -0.00001 -0.00169 2.23216 D21 3.09225 0.00004 -0.00008 0.00012 0.00004 3.09229 D22 -2.74614 0.00010 0.00015 0.00010 0.00026 -2.74588 D23 2.65239 0.00018 -0.00027 0.00014 -0.00013 2.65226 D24 2.08934 -0.00013 -0.00044 0.00018 -0.00025 2.08909 D25 1.84256 -0.00020 -0.00105 0.00019 -0.00086 1.84170 D26 2.65115 0.00016 -0.00010 0.00019 0.00009 2.65124 D27 -1.83280 -0.00003 0.00065 -0.00002 0.00063 -1.83217 D28 2.66058 0.00014 -0.00154 -0.00024 -0.00179 2.65878 D29 -1.90490 0.00003 0.00042 0.00007 0.00048 -1.90441 D30 -3.13266 -0.00014 0.00048 -0.00023 0.00025 -3.13242 D31 -0.28797 -0.00174 0.00191 0.00017 0.00208 -0.28589 D32 0.15907 0.00058 0.00158 -0.00023 0.00135 0.16042 D33 3.00376 -0.00102 0.00302 0.00017 0.00318 3.00695 D34 2.18063 0.00097 -0.00281 -0.00029 -0.00309 2.17753 D35 -1.25787 -0.00063 -0.00137 0.00011 -0.00126 -1.25912 D36 1.86456 0.00076 -0.00322 -0.00024 -0.00346 1.86110 D37 -1.57393 -0.00084 -0.00178 0.00016 -0.00162 -1.57555 D38 -2.65648 -0.00020 0.00079 -0.00010 0.00069 -2.65579 D39 -1.66685 0.00000 0.00103 -0.00007 0.00096 -1.66589 D40 -2.23323 -0.00034 -0.00075 -0.00006 -0.00081 -2.23403 D41 -1.24360 -0.00015 -0.00051 -0.00003 -0.00054 -1.24414 D42 -3.09635 0.00000 0.00024 -0.00001 0.00023 -3.09612 D43 -2.10673 0.00020 0.00048 0.00002 0.00050 -2.10623 D44 2.74087 -0.00008 -0.00023 0.00008 -0.00016 2.74071 D45 -2.55269 0.00012 0.00001 0.00010 0.00011 -2.55258 D46 0.90013 -0.00007 0.00176 -0.00004 0.00173 0.90185 D47 2.31431 0.00007 0.00071 0.00002 0.00073 2.31503 D48 3.13948 0.00002 0.00067 0.00004 0.00071 3.14019 D49 1.72685 -0.00011 0.00052 -0.00013 0.00039 1.72725 D50 3.14103 0.00002 -0.00053 -0.00008 -0.00061 3.14043 D51 -2.31698 -0.00002 -0.00057 -0.00006 -0.00063 -2.31760 D52 3.13822 0.00003 0.00109 0.00023 0.00132 3.13953 D53 -1.73079 0.00017 0.00004 0.00028 0.00032 -1.73047 D54 -0.90561 0.00012 0.00000 0.00030 0.00029 -0.90532 D55 2.11889 0.00003 -0.00004 -0.00011 -0.00015 2.11874 D56 1.66239 0.00001 0.00048 0.00006 0.00054 1.66293 D57 2.65345 0.00019 -0.00066 0.00011 -0.00055 2.65290 D58 2.55754 -0.00012 0.00096 -0.00007 0.00089 2.55843 D59 2.10104 -0.00014 0.00148 0.00010 0.00158 2.10262 D60 3.09210 0.00005 0.00034 0.00015 0.00049 3.09259 D61 2.40436 -0.00010 0.00145 -0.00011 0.00134 2.40570 D62 1.94786 -0.00012 0.00197 0.00006 0.00203 1.94989 D63 2.93892 0.00007 0.00083 0.00011 0.00094 2.93986 D64 3.00283 -0.00007 0.00083 -0.00013 0.00070 3.00354 D65 2.54633 -0.00009 0.00136 0.00004 0.00140 2.54772 D66 -2.74580 0.00009 0.00021 0.00010 0.00030 -2.74549 D67 1.69566 0.00018 0.00170 0.00010 0.00180 1.69746 D68 1.23915 0.00016 0.00222 0.00027 0.00249 1.24164 D69 2.23021 0.00035 0.00108 0.00033 0.00140 2.23161 D70 1.00494 -0.00052 0.00155 0.00035 0.00190 1.00683 D71 -2.09312 0.00019 0.00213 -0.00009 0.00205 -2.09108 D72 -2.65417 -0.00008 0.00171 -0.00004 0.00167 -2.65249 D73 -1.84508 0.00025 0.00143 -0.00003 0.00140 -1.84368 D74 -2.65193 -0.00009 -0.00161 0.00013 -0.00149 -2.65341 D75 1.83578 0.00005 0.00211 0.00039 0.00251 1.83829 D76 2.08865 0.00001 0.00086 -0.00006 0.00081 2.08946 D77 -1.83009 0.00002 -0.00108 -0.00034 -0.00141 -1.83150 D78 2.65685 0.00022 0.00205 -0.00005 0.00200 2.65885 D79 1.84058 -0.00009 0.00140 -0.00002 0.00138 1.84196 D80 2.65214 0.00022 -0.00020 0.00001 -0.00018 2.65196 D81 1.89968 0.00000 0.00064 -0.00003 0.00061 1.90029 D82 -0.05552 -0.00004 0.00153 -0.00020 0.00133 -0.05419 D83 1.99658 0.00018 0.00066 -0.00021 0.00044 1.99701 D84 -2.55861 0.00011 0.00037 0.00002 0.00039 -2.55821 D85 -1.69912 -0.00016 0.00252 -0.00004 0.00247 -1.69664 D86 -2.11722 -0.00010 -0.00026 -0.00008 -0.00034 -2.11756 D87 -3.00530 0.00005 0.00073 0.00004 0.00077 -3.00453 D88 -2.40651 0.00009 0.00054 0.00007 0.00061 -2.40589 D89 -3.09700 -0.00001 0.00083 -0.00006 0.00077 -3.09623 D90 -2.23751 -0.00028 0.00298 -0.00012 0.00285 -2.23466 D91 -2.65561 -0.00022 0.00020 -0.00016 0.00004 -2.65558 D92 2.73949 -0.00008 0.00119 -0.00004 0.00115 2.74064 D93 -2.94490 -0.00004 0.00100 -0.00001 0.00100 -2.94391 D94 -2.10636 0.00016 0.00023 -0.00001 0.00021 -2.10615 D95 -1.24687 -0.00011 0.00237 -0.00008 0.00229 -1.24458 D96 -1.66497 -0.00005 -0.00041 -0.00012 -0.00052 -1.66549 D97 -2.55305 0.00009 0.00058 0.00001 0.00059 -2.55246 D98 -1.95426 0.00013 0.00040 0.00004 0.00043 -1.95383 D99 -2.65560 -0.00017 0.00120 0.00012 0.00132 -2.65428 D100 1.84165 -0.00003 -0.00179 -0.00009 -0.00187 1.83978 D101 -2.08998 0.00004 -0.00094 0.00010 -0.00084 -2.09082 D102 -2.65242 -0.00015 -0.00007 -0.00002 -0.00009 -2.65251 D103 -1.84303 0.00013 -0.00050 0.00003 -0.00047 -1.84349 D104 -1.99719 -0.00014 0.00035 -0.00006 0.00029 -1.99690 D105 0.36447 0.00024 -0.00030 0.00000 -0.00030 0.36417 D106 -1.64836 -0.00020 -0.00293 -0.00036 -0.00328 -1.65165 D107 1.33998 -0.00093 -0.00179 -0.00006 -0.00184 1.33814 D108 0.04778 0.00005 -0.00003 0.00001 -0.00001 0.04776 D109 0.57669 0.00020 -0.00021 0.00001 -0.00020 0.57650 D110 2.17193 0.00099 0.00268 0.00024 0.00292 2.17485 D111 0.15909 0.00055 0.00006 -0.00012 -0.00006 0.15903 D112 -3.13575 -0.00018 0.00120 0.00018 0.00138 -3.13437 D113 1.85523 0.00080 0.00296 0.00025 0.00321 1.85844 D114 2.38415 0.00095 0.00278 0.00025 0.00303 2.38718 D115 -1.26371 -0.00050 0.00278 0.00036 0.00314 -1.26057 D116 3.00664 -0.00094 0.00016 0.00000 0.00016 3.00680 D117 -0.28820 -0.00167 0.00130 0.00030 0.00160 -0.28659 D118 -1.58040 -0.00069 0.00306 0.00037 0.00343 -1.57697 D119 -1.05149 -0.00054 0.00288 0.00037 0.00325 -1.04824 D120 1.27468 0.00074 -0.00211 -0.00025 -0.00236 1.27232 D121 -2.18194 -0.00105 -0.00179 0.00004 -0.00175 -2.18368 D122 1.58877 0.00092 -0.00198 -0.00023 -0.00221 1.58656 D123 -1.86785 -0.00087 -0.00166 0.00006 -0.00160 -1.86945 D124 0.29747 0.00180 -0.00197 -0.00018 -0.00215 0.29531 D125 3.12403 0.00001 -0.00165 0.00011 -0.00154 3.12250 D126 -2.99722 0.00108 -0.00079 0.00009 -0.00070 -2.99792 D127 -0.17065 -0.00071 -0.00047 0.00038 -0.00009 -0.17074 D128 -1.00801 0.00055 0.00093 -0.00014 0.00079 -1.00722 D129 3.07769 -0.00011 -0.00104 -0.00047 -0.00152 3.07617 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.012707 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-1.719061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395681 -3.667452 1.127756 2 6 0 1.116979 -2.320840 1.196523 3 1 0 0.096685 -2.011215 1.051118 4 6 0 2.079887 -1.344723 1.267867 5 1 0 1.811726 -0.308270 1.328253 6 1 0 3.088777 -1.590491 1.533428 7 6 0 2.701351 -1.388374 -1.196448 8 1 0 3.491674 -0.664943 -1.153632 9 1 0 1.730417 -1.016331 -1.456496 10 6 0 2.975372 -2.732306 -1.257375 11 1 0 3.994344 -3.045637 -1.110591 12 6 0 2.006663 -3.708674 -1.322398 13 1 0 1.000889 -3.460094 -1.597211 14 1 0 2.273417 -4.745298 -1.386006 15 1 0 2.365617 -4.037062 1.395289 16 1 0 0.606155 -4.392010 1.089509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376869 0.000000 3 H 2.106273 1.076109 0.000000 4 C 2.425457 1.372984 2.103398 0.000000 5 H 3.390781 2.133181 2.432733 1.072284 0.000000 6 H 2.710150 2.129531 3.059779 1.071813 1.821276 7 C 3.507263 3.017621 3.496251 2.541844 2.886550 8 H 4.314276 3.728860 4.266066 2.884250 3.018144 9 H 3.717372 3.019365 3.153887 2.766248 2.874507 10 C 3.009780 3.105568 3.759781 3.017305 3.730348 11 H 3.485671 3.758635 4.575452 3.495041 4.266727 12 C 2.525520 3.010413 3.487544 3.507577 4.315866 13 H 2.761214 3.019326 3.151267 3.721250 4.376048 14 H 2.872485 3.726232 4.260628 4.317917 5.221837 15 H 1.071896 2.131672 3.061137 2.710455 3.770302 16 H 1.072286 2.135916 2.434998 3.389639 4.264660 6 7 8 9 10 6 H 0.000000 7 C 2.764629 0.000000 8 H 2.870410 1.072285 0.000000 9 H 3.333834 1.071799 1.821325 0.000000 10 C 3.017480 1.372936 2.133382 2.129350 0.000000 11 H 3.150927 2.103741 2.433564 3.059918 1.076116 12 C 3.716640 2.425334 3.390875 2.709798 1.376924 13 H 4.201856 2.710020 3.770098 2.554211 2.131607 14 H 4.375010 3.389396 4.264674 3.768954 2.135749 15 H 2.554947 3.720937 4.374493 4.202497 3.018414 16 H 3.769481 4.317091 5.220050 4.375079 3.725006 11 12 13 14 15 11 H 0.000000 12 C 2.106028 0.000000 13 H 3.060939 1.071865 0.000000 14 H 2.434397 1.072285 1.820903 0.000000 15 H 3.148827 2.760890 3.339226 2.871533 0.000000 16 H 4.258284 2.871526 2.871018 3.005453 1.820768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237895 -1.213451 -0.245869 2 6 0 1.514524 -0.000105 0.343230 3 1 0 1.831671 -0.001923 1.371541 4 6 0 1.247757 1.211985 -0.243933 5 1 0 1.489842 2.131009 0.252638 6 1 0 1.048830 1.278218 -1.295039 7 6 0 -1.246791 1.212891 0.244126 8 1 0 -1.485650 2.132476 -0.252971 9 1 0 -1.049552 1.278619 1.295568 10 6 0 -1.514169 0.001206 -0.343481 11 1 0 -1.829785 -0.000825 -1.372270 12 6 0 -1.239272 -1.212431 0.245958 13 1 0 -1.049822 -1.275589 1.299055 14 1 0 -1.483699 -2.132195 -0.248092 15 1 0 1.048028 -1.276726 -1.298917 16 1 0 1.480477 -2.133639 0.248302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5112087 3.0478773 2.0646393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3042735863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593644654 A.U. after 9 cycles Convg = 0.5381D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005356766 -0.000452416 -0.021446348 2 6 0.000025975 0.000060251 0.000021855 3 1 -0.000006642 -0.000036667 -0.000040749 4 6 0.004806631 -0.000373485 -0.019011143 5 1 0.000002587 0.000009189 -0.000069496 6 1 0.000000401 -0.000002047 -0.000005069 7 6 -0.004791069 0.000368553 0.019109487 8 1 0.000014819 -0.000026126 -0.000033205 9 1 -0.000017691 0.000022107 0.000039864 10 6 -0.000030624 -0.000011644 -0.000000479 11 1 0.000002908 0.000033479 0.000010452 12 6 -0.005310077 0.000365557 0.021369551 13 1 -0.000027566 -0.000012453 0.000010515 14 1 0.000011119 0.000001040 0.000035999 15 1 0.000002830 0.000008409 -0.000028009 16 1 -0.000040367 0.000046254 0.000036775 ------------------------------------------------------------------- Cartesian Forces: Max 0.021446348 RMS 0.006032535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004065070 RMS 0.000746235 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -3.56D-06 DEPred=-1.72D-06 R= 2.07D+00 SS= 1.41D+00 RLast= 4.12D-02 DXNew= 4.1652D+00 1.2347D-01 Trust test= 2.07D+00 RLast= 4.12D-02 DXMaxT set to 2.48D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00246 0.00355 0.00762 0.01075 0.01508 Eigenvalues --- 0.01668 0.02024 0.02597 0.03381 0.03547 Eigenvalues --- 0.03995 0.04140 0.04231 0.04352 0.04658 Eigenvalues --- 0.04805 0.05927 0.06207 0.06283 0.06677 Eigenvalues --- 0.07268 0.07670 0.08065 0.09208 0.10165 Eigenvalues --- 0.10221 0.19051 0.20966 0.22649 0.22879 Eigenvalues --- 0.26013 0.26388 0.26705 0.26896 0.27195 Eigenvalues --- 0.28102 0.29195 0.30529 0.31263 0.36020 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.15549710D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44523 -1.22565 1.08042 -0.34588 0.04588 Iteration 1 RMS(Cart)= 0.00025481 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60191 0.00100 -0.00001 0.00006 0.00005 2.60196 R2 5.68766 -0.00185 0.00064 0.00007 0.00071 5.68837 R3 6.58696 -0.00083 0.00110 0.00018 0.00128 6.58824 R4 4.77254 -0.00407 0.00000 0.00000 0.00000 4.77254 R5 5.21794 -0.00242 -0.00094 -0.00017 -0.00110 5.21683 R6 5.42821 -0.00261 -0.00014 0.00000 -0.00014 5.42807 R7 2.02559 0.00066 0.00002 -0.00004 -0.00002 2.02557 R8 2.02633 0.00081 -0.00002 0.00001 -0.00001 2.02632 R9 2.03355 0.00044 0.00000 0.00002 0.00002 2.03357 R10 2.59456 0.00087 -0.00011 0.00003 -0.00008 2.59448 R11 5.70248 -0.00170 -0.00019 -0.00003 -0.00022 5.70225 R12 7.04652 -0.00009 0.00062 0.00003 0.00065 7.04717 R13 5.70577 -0.00089 -0.00082 -0.00032 -0.00113 5.70464 R14 5.86867 -0.00069 -0.00078 0.00016 -0.00062 5.86805 R15 7.10279 0.00046 -0.00026 0.00020 -0.00006 7.10273 R16 5.68886 -0.00208 -0.00127 0.00022 -0.00105 5.68781 R17 5.70570 -0.00103 -0.00221 0.00025 -0.00196 5.70374 R18 6.60696 -0.00068 -0.00134 -0.00013 -0.00147 6.60549 R19 7.10496 0.00047 -0.00183 -0.00003 -0.00185 7.10310 R20 6.59050 -0.00093 -0.00233 0.00005 -0.00228 6.58822 R21 2.02632 0.00081 -0.00003 0.00002 -0.00001 2.02631 R22 2.02543 0.00057 0.00001 -0.00002 -0.00001 2.02542 R23 4.80339 -0.00365 0.00000 0.00000 0.00000 4.80339 R24 5.45044 -0.00222 0.00104 0.00008 0.00113 5.45157 R25 5.22745 -0.00227 -0.00064 -0.00037 -0.00101 5.22644 R26 5.70188 -0.00190 -0.00062 0.00024 -0.00038 5.70150 R27 6.60467 -0.00077 -0.00024 0.00023 0.00000 6.60467 R28 5.45479 -0.00232 -0.00111 -0.00025 -0.00135 5.45344 R29 5.22439 -0.00215 0.00053 0.00000 0.00053 5.22492 R30 5.70221 -0.00098 -0.00015 0.00033 0.00018 5.70239 R31 2.02633 0.00073 0.00002 -0.00004 -0.00001 2.02631 R32 2.02541 0.00060 -0.00001 0.00003 0.00002 2.02542 R33 2.59447 0.00089 -0.00007 0.00005 -0.00002 2.59445 R34 2.03356 0.00044 0.00001 -0.00001 0.00000 2.03356 R35 2.60201 0.00094 -0.00002 0.00000 -0.00002 2.60199 R36 5.70398 -0.00094 0.00128 0.00010 0.00138 5.70536 R37 7.03924 -0.00009 0.00081 0.00011 0.00092 7.04016 R38 2.02553 0.00067 -0.00002 0.00005 0.00002 2.02556 R39 2.02633 0.00089 -0.00002 0.00001 -0.00002 2.02631 R40 5.21733 -0.00255 0.00061 -0.00020 0.00041 5.21774 R41 5.42640 -0.00250 0.00041 0.00007 0.00048 5.42688 A1 2.06297 0.00080 -0.00058 0.00009 -0.00049 2.06248 A2 2.10359 -0.00001 -0.00007 0.00011 0.00004 2.10362 A3 2.11018 -0.00033 -0.00013 -0.00015 -0.00028 2.10990 A4 0.75197 0.00058 -0.00004 0.00004 0.00000 0.75197 A5 0.74175 0.00055 -0.00007 0.00000 -0.00006 0.74168 A6 0.64276 0.00028 -0.00014 -0.00004 -0.00018 0.64259 A7 0.99973 0.00059 -0.00009 0.00000 -0.00008 0.99965 A8 0.76290 0.00039 -0.00011 -0.00003 -0.00014 0.76276 A9 1.10087 0.00027 0.00042 0.00004 0.00046 1.10132 A10 2.27388 0.00073 0.00022 0.00008 0.00031 2.27418 A11 0.65711 0.00055 0.00010 -0.00001 0.00009 0.65720 A12 1.98404 0.00082 0.00040 -0.00009 0.00031 1.98436 A13 1.48094 0.00023 0.00012 -0.00010 0.00002 1.48096 A14 1.38221 0.00026 0.00028 -0.00016 0.00012 1.38233 A15 1.51099 0.00034 0.00033 0.00011 0.00044 1.51143 A16 2.02881 -0.00009 0.00022 0.00003 0.00025 2.02906 A17 2.05621 0.00016 -0.00020 -0.00009 -0.00029 2.05592 A18 2.16031 -0.00029 0.00016 0.00001 0.00017 2.16048 A19 1.72777 -0.00030 0.00055 -0.00003 0.00052 1.72830 A20 1.84827 -0.00031 0.00046 -0.00007 0.00039 1.84867 A21 1.91510 -0.00026 0.00064 0.00003 0.00067 1.91577 A22 2.05716 0.00004 0.00003 0.00006 0.00009 2.05725 A23 1.97238 0.00035 -0.00064 -0.00001 -0.00064 1.97174 A24 1.52037 0.00023 -0.00072 -0.00008 -0.00080 1.51957 A25 2.34392 0.00052 -0.00078 -0.00015 -0.00092 2.34299 A26 1.51786 0.00026 -0.00078 -0.00009 -0.00087 1.51698 A27 1.73551 -0.00029 0.00011 0.00002 0.00013 1.73564 A28 1.92122 -0.00024 0.00022 0.00010 0.00032 1.92155 A29 0.59329 0.00017 -0.00001 -0.00004 -0.00004 0.59325 A30 0.82815 0.00053 0.00011 0.00003 0.00014 0.82828 A31 0.93108 0.00055 0.00017 0.00009 0.00026 0.93134 A32 0.50528 0.00018 -0.00009 0.00000 -0.00009 0.50519 A33 0.60893 0.00020 -0.00007 -0.00002 -0.00009 0.60884 A34 0.66201 0.00018 -0.00006 -0.00006 -0.00012 0.66189 A35 1.03463 0.00048 0.00000 -0.00001 -0.00001 1.03461 A36 1.16894 0.00052 0.00005 0.00007 0.00012 1.16906 A37 0.70960 0.00034 0.00010 0.00004 0.00014 0.70974 A38 0.91277 0.00030 0.00005 0.00000 0.00005 0.91281 A39 0.93219 0.00055 0.00020 0.00010 0.00030 0.93249 A40 0.87345 0.00046 0.00022 0.00018 0.00040 0.87385 A41 0.71039 0.00037 0.00016 0.00001 0.00016 0.71055 A42 0.59394 0.00015 0.00004 -0.00003 0.00001 0.59394 A43 0.91312 0.00030 0.00013 -0.00002 0.00011 0.91322 A44 0.70933 0.00029 0.00020 0.00004 0.00024 0.70958 A45 2.11148 -0.00026 -0.00005 0.00004 -0.00001 2.11147 A46 2.10599 -0.00003 -0.00004 0.00006 0.00002 2.10601 A47 2.02984 -0.00011 0.00020 -0.00005 0.00015 2.02999 A48 1.51264 0.00025 -0.00050 -0.00008 -0.00058 1.51206 A49 1.47979 0.00017 -0.00067 -0.00019 -0.00086 1.47894 A50 2.17227 0.00070 -0.00056 -0.00016 -0.00073 2.17155 A51 2.27275 0.00063 -0.00055 -0.00018 -0.00073 2.27202 A52 1.37078 0.00032 0.00035 -0.00005 0.00030 1.37108 A53 1.97160 0.00083 0.00033 0.00003 0.00036 1.97196 A54 1.09439 0.00030 0.00022 0.00007 0.00029 1.09468 A55 0.64008 0.00030 -0.00001 -0.00005 -0.00006 0.64002 A56 0.65510 0.00050 -0.00005 0.00002 -0.00003 0.65507 A57 0.73843 0.00049 -0.00002 -0.00005 -0.00007 0.73836 A58 0.76011 0.00038 -0.00006 -0.00009 -0.00015 0.75996 A59 0.74931 0.00055 0.00009 0.00003 0.00012 0.74943 A60 0.99650 0.00057 0.00005 0.00000 0.00005 0.99655 A61 0.73805 0.00050 0.00005 0.00003 0.00008 0.73813 A62 0.74948 0.00051 -0.00004 0.00002 -0.00002 0.74946 A63 0.63961 0.00025 0.00018 0.00004 0.00022 0.63983 A64 0.75946 0.00035 0.00015 0.00006 0.00021 0.75967 A65 0.99632 0.00052 0.00014 0.00004 0.00018 0.99650 A66 2.27000 0.00066 0.00068 0.00014 0.00082 2.27082 A67 1.09610 0.00024 -0.00045 -0.00016 -0.00061 1.09550 A68 0.65491 0.00050 0.00009 0.00001 0.00010 0.65501 A69 1.51054 0.00031 0.00053 0.00008 0.00062 1.51116 A70 1.37264 0.00026 -0.00043 -0.00024 -0.00068 1.37196 A71 2.05625 0.00070 -0.00016 0.00013 -0.00004 2.05621 A72 1.47727 0.00024 0.00060 -0.00001 0.00060 1.47786 A73 1.97350 0.00075 -0.00038 -0.00022 -0.00060 1.97290 A74 2.02994 -0.00006 -0.00005 0.00006 0.00001 2.02995 A75 2.11189 -0.00030 -0.00002 -0.00012 -0.00014 2.11175 A76 2.10578 -0.00001 0.00007 0.00008 0.00016 2.10593 A77 0.59378 0.00019 0.00016 0.00000 0.00015 0.59393 A78 0.82833 0.00054 0.00002 -0.00001 0.00001 0.82834 A79 0.93274 0.00054 -0.00003 0.00000 -0.00003 0.93271 A80 1.73576 -0.00021 0.00022 -0.00007 0.00015 1.73591 A81 0.70987 0.00033 0.00004 -0.00002 0.00002 0.70989 A82 0.71051 0.00037 -0.00003 0.00001 -0.00002 0.71049 A83 0.61043 0.00022 -0.00010 -0.00003 -0.00013 0.61030 A84 0.59294 0.00014 0.00018 0.00002 0.00020 0.59314 A85 0.91263 0.00027 0.00021 0.00001 0.00022 0.91284 A86 2.34212 0.00052 0.00050 0.00006 0.00057 2.34269 A87 0.91301 0.00032 0.00012 0.00001 0.00013 0.91314 A88 0.66265 0.00019 -0.00003 -0.00005 -0.00008 0.66257 A89 1.72827 -0.00038 -0.00018 0.00002 -0.00016 1.72810 A90 0.93145 0.00056 -0.00005 0.00003 -0.00003 0.93142 A91 1.03427 0.00048 -0.00008 -0.00003 -0.00011 1.03417 A92 1.51921 0.00029 0.00018 0.00003 0.00021 1.51942 A93 1.91605 -0.00036 -0.00025 -0.00002 -0.00026 1.91579 A94 0.87415 0.00045 -0.00010 0.00005 -0.00004 0.87411 A95 1.16994 0.00050 -0.00010 -0.00001 -0.00011 1.16984 A96 2.05777 0.00016 -0.00012 -0.00010 -0.00022 2.05755 A97 2.16011 -0.00029 0.00006 0.00013 0.00019 2.16030 A98 1.92177 -0.00016 0.00016 -0.00006 0.00010 1.92187 A99 1.85588 -0.00024 0.00010 -0.00010 0.00000 1.85589 A100 2.05573 0.00004 0.00011 -0.00005 0.00006 2.05579 A101 1.51632 0.00021 0.00034 0.00009 0.00043 1.51675 A102 1.96772 0.00035 0.00034 0.00012 0.00046 1.96818 A103 0.50582 0.00019 -0.00001 -0.00001 -0.00002 0.50580 A104 0.70970 0.00030 -0.00003 -0.00001 -0.00004 0.70966 A105 0.64234 0.00033 0.00029 -0.00002 0.00028 0.64262 A106 2.17589 0.00077 0.00007 -0.00002 0.00005 2.17594 A107 0.75191 0.00061 0.00007 0.00002 0.00009 0.75200 A108 0.74182 0.00055 0.00005 -0.00004 0.00000 0.74182 A109 1.10148 0.00033 -0.00069 0.00001 -0.00068 1.10080 A110 2.27463 0.00070 0.00021 0.00001 0.00021 2.27485 A111 0.99938 0.00064 0.00023 0.00001 0.00025 0.99963 A112 0.76278 0.00043 0.00014 -0.00007 0.00007 0.76285 A113 2.10344 -0.00001 -0.00009 0.00012 0.00003 2.10347 A114 2.10981 -0.00030 -0.00008 0.00003 -0.00005 2.10977 A115 2.02910 -0.00017 0.00024 -0.00013 0.00011 2.02921 A116 1.98445 0.00090 -0.00054 -0.00011 -0.00065 1.98380 A117 1.38258 0.00032 -0.00051 -0.00021 -0.00073 1.38185 A118 1.48174 0.00017 -0.00006 -0.00007 -0.00014 1.48160 A119 1.51186 0.00027 0.00007 0.00007 0.00015 1.51201 A120 0.65723 0.00055 -0.00002 0.00001 -0.00001 0.65722 D1 1.64650 0.00015 -0.00047 -0.00007 -0.00053 1.64597 D2 -1.34392 0.00088 -0.00033 0.00008 -0.00025 -1.34417 D3 -0.36756 -0.00022 0.00009 0.00007 0.00016 -0.36740 D4 -0.58004 -0.00017 0.00015 0.00007 0.00022 -0.57982 D5 -0.05326 -0.00004 0.00012 0.00005 0.00018 -0.05309 D6 -2.99660 0.00099 -0.00051 -0.00015 -0.00066 -2.99726 D7 0.29616 0.00172 -0.00037 0.00000 -0.00038 0.29578 D8 1.27252 0.00062 0.00005 -0.00001 0.00003 1.27255 D9 1.06004 0.00066 0.00011 -0.00001 0.00009 1.06013 D10 1.58682 0.00080 0.00008 -0.00003 0.00005 1.58687 D11 -0.16863 -0.00068 -0.00040 -0.00017 -0.00057 -0.16920 D12 3.12413 0.00005 -0.00027 -0.00003 -0.00029 3.12384 D13 -2.18269 -0.00105 0.00016 -0.00004 0.00012 -2.18257 D14 -2.39517 -0.00100 0.00021 -0.00004 0.00018 -2.39499 D15 -1.86839 -0.00087 0.00019 -0.00005 0.00013 -1.86826 D16 1.24237 0.00017 -0.00045 0.00013 -0.00032 1.24205 D17 2.10250 -0.00018 -0.00014 0.00018 0.00004 2.10254 D18 2.54751 -0.00012 -0.00009 0.00015 0.00007 2.54758 D19 1.66247 -0.00004 -0.00019 0.00024 0.00005 1.66252 D20 2.23216 0.00039 -0.00022 0.00009 -0.00013 2.23203 D21 3.09229 0.00004 0.00008 0.00014 0.00023 3.09252 D22 -2.74588 0.00010 0.00014 0.00011 0.00025 -2.74563 D23 2.65226 0.00018 0.00003 0.00020 0.00023 2.65249 D24 2.08909 -0.00012 -0.00004 0.00015 0.00011 2.08920 D25 1.84170 -0.00019 -0.00016 0.00019 0.00003 1.84172 D26 2.65124 0.00017 0.00005 0.00017 0.00022 2.65146 D27 -1.83217 -0.00002 0.00010 -0.00012 -0.00002 -1.83219 D28 2.65878 0.00013 -0.00044 -0.00016 -0.00061 2.65818 D29 -1.90441 0.00003 0.00009 0.00009 0.00018 -1.90423 D30 -3.13242 -0.00014 -0.00006 -0.00022 -0.00028 -3.13270 D31 -0.28589 -0.00176 0.00044 -0.00005 0.00040 -0.28549 D32 0.16042 0.00058 0.00010 -0.00006 0.00004 0.16045 D33 3.00695 -0.00104 0.00060 0.00011 0.00071 3.00765 D34 2.17753 0.00099 -0.00063 -0.00014 -0.00077 2.17676 D35 -1.25912 -0.00063 -0.00013 0.00003 -0.00010 -1.25922 D36 1.86110 0.00078 -0.00071 -0.00009 -0.00080 1.86031 D37 -1.57555 -0.00084 -0.00021 0.00008 -0.00012 -1.57568 D38 -2.65579 -0.00020 0.00002 -0.00005 -0.00002 -2.65581 D39 -1.66589 0.00000 0.00017 -0.00006 0.00011 -1.66579 D40 -2.23403 -0.00034 -0.00009 -0.00007 -0.00016 -2.23419 D41 -1.24414 -0.00014 0.00006 -0.00009 -0.00003 -1.24417 D42 -3.09612 0.00001 -0.00003 0.00002 -0.00001 -3.09613 D43 -2.10623 0.00020 0.00012 0.00000 0.00012 -2.10611 D44 2.74071 -0.00008 -0.00010 0.00007 -0.00003 2.74069 D45 -2.55258 0.00012 0.00005 0.00006 0.00010 -2.55248 D46 0.90185 -0.00008 0.00030 -0.00010 0.00019 0.90205 D47 2.31503 0.00006 0.00012 0.00000 0.00012 2.31515 D48 3.14019 0.00002 0.00015 -0.00002 0.00013 3.14032 D49 1.72725 -0.00011 0.00006 -0.00013 -0.00007 1.72718 D50 3.14043 0.00002 -0.00012 -0.00003 -0.00015 3.14028 D51 -2.31760 -0.00001 -0.00009 -0.00004 -0.00013 -2.31773 D52 3.13953 0.00003 0.00020 0.00015 0.00035 3.13989 D53 -1.73047 0.00016 0.00002 0.00026 0.00028 -1.73020 D54 -0.90532 0.00013 0.00005 0.00024 0.00029 -0.90503 D55 2.11874 0.00003 -0.00018 -0.00011 -0.00029 2.11845 D56 1.66293 0.00000 0.00008 0.00005 0.00014 1.66306 D57 2.65290 0.00019 -0.00001 0.00008 0.00007 2.65296 D58 2.55843 -0.00012 -0.00003 -0.00007 -0.00010 2.55833 D59 2.10262 -0.00015 0.00023 0.00009 0.00032 2.10294 D60 3.09259 0.00005 0.00014 0.00011 0.00025 3.09284 D61 2.40570 -0.00010 0.00003 -0.00011 -0.00008 2.40562 D62 1.94989 -0.00013 0.00029 0.00005 0.00034 1.95023 D63 2.93986 0.00007 0.00020 0.00007 0.00027 2.94013 D64 3.00354 -0.00007 -0.00008 -0.00010 -0.00018 3.00335 D65 2.54772 -0.00010 0.00018 0.00006 0.00024 2.54796 D66 -2.74549 0.00010 0.00009 0.00008 0.00017 -2.74532 D67 1.69746 0.00019 0.00011 0.00002 0.00013 1.69759 D68 1.24164 0.00016 0.00038 0.00018 0.00056 1.24220 D69 2.23161 0.00035 0.00028 0.00020 0.00049 2.23210 D70 1.00683 -0.00053 0.00032 0.00021 0.00053 1.00736 D71 -2.09108 0.00017 0.00029 0.00000 0.00029 -2.09078 D72 -2.65249 -0.00009 0.00020 0.00000 0.00020 -2.65229 D73 -1.84368 0.00023 0.00024 -0.00002 0.00023 -1.84345 D74 -2.65341 -0.00008 -0.00014 0.00016 0.00002 -2.65339 D75 1.83829 0.00004 0.00049 0.00025 0.00075 1.83904 D76 2.08946 0.00000 0.00013 -0.00001 0.00012 2.08957 D77 -1.83150 0.00002 -0.00015 -0.00027 -0.00042 -1.83192 D78 2.65885 0.00022 0.00011 -0.00010 0.00001 2.65886 D79 1.84196 -0.00010 0.00018 0.00004 0.00023 1.84219 D80 2.65196 0.00022 -0.00002 0.00004 0.00002 2.65197 D81 1.90029 -0.00001 0.00008 -0.00003 0.00005 1.90034 D82 -0.05419 -0.00005 0.00010 -0.00015 -0.00005 -0.05425 D83 1.99701 0.00018 0.00000 -0.00011 -0.00011 1.99690 D84 -2.55821 0.00011 0.00013 0.00001 0.00015 -2.55807 D85 -1.69664 -0.00017 0.00041 0.00002 0.00042 -1.69622 D86 -2.11756 -0.00009 0.00003 -0.00012 -0.00009 -2.11765 D87 -3.00453 0.00005 0.00018 0.00005 0.00023 -3.00431 D88 -2.40589 0.00009 0.00020 0.00005 0.00025 -2.40565 D89 -3.09623 -0.00002 0.00010 -0.00007 0.00003 -3.09620 D90 -2.23466 -0.00030 0.00037 -0.00007 0.00030 -2.23436 D91 -2.65558 -0.00022 0.00000 -0.00020 -0.00021 -2.65578 D92 2.74064 -0.00008 0.00014 -0.00004 0.00011 2.74074 D93 -2.94391 -0.00004 0.00016 -0.00003 0.00013 -2.94378 D94 -2.10615 0.00016 -0.00003 -0.00002 -0.00006 -2.10620 D95 -1.24458 -0.00012 0.00024 -0.00002 0.00022 -1.24436 D96 -1.66549 -0.00004 -0.00013 -0.00016 -0.00029 -1.66578 D97 -2.55246 0.00010 0.00001 0.00001 0.00002 -2.55244 D98 -1.95383 0.00014 0.00003 0.00001 0.00005 -1.95378 D99 -2.65428 -0.00017 0.00030 0.00009 0.00039 -2.65389 D100 1.83978 -0.00003 -0.00033 0.00005 -0.00028 1.83950 D101 -2.09082 0.00005 -0.00010 0.00001 -0.00010 -2.09092 D102 -2.65251 -0.00015 0.00002 -0.00004 -0.00002 -2.65253 D103 -1.84349 0.00014 -0.00011 -0.00001 -0.00012 -1.84361 D104 -1.99690 -0.00015 0.00006 0.00006 0.00011 -1.99678 D105 0.36417 0.00025 -0.00008 -0.00005 -0.00013 0.36404 D106 -1.65165 -0.00018 -0.00052 -0.00005 -0.00057 -1.65222 D107 1.33814 -0.00092 -0.00021 -0.00016 -0.00037 1.33777 D108 0.04776 0.00005 -0.00006 -0.00002 -0.00008 0.04768 D109 0.57650 0.00021 -0.00006 -0.00005 -0.00011 0.57639 D110 2.17485 0.00099 0.00051 0.00007 0.00058 2.17543 D111 0.15903 0.00056 0.00007 0.00007 0.00014 0.15917 D112 -3.13437 -0.00019 0.00038 -0.00004 0.00034 -3.13402 D113 1.85844 0.00079 0.00053 0.00010 0.00063 1.85907 D114 2.38718 0.00095 0.00053 0.00007 0.00060 2.38778 D115 -1.26057 -0.00052 0.00054 0.00014 0.00068 -1.25989 D116 3.00680 -0.00095 0.00010 0.00014 0.00024 3.00704 D117 -0.28659 -0.00169 0.00041 0.00002 0.00044 -0.28616 D118 -1.57697 -0.00071 0.00056 0.00017 0.00072 -1.57625 D119 -1.04824 -0.00055 0.00056 0.00014 0.00070 -1.04754 D120 1.27232 0.00075 -0.00040 0.00003 -0.00037 1.27195 D121 -2.18368 -0.00105 -0.00006 0.00008 0.00002 -2.18367 D122 1.58656 0.00093 -0.00034 0.00003 -0.00032 1.58624 D123 -1.86945 -0.00087 -0.00001 0.00008 0.00007 -1.86938 D124 0.29531 0.00182 -0.00052 0.00015 -0.00037 0.29495 D125 3.12250 0.00002 -0.00018 0.00020 0.00002 3.12252 D126 -2.99792 0.00109 -0.00022 0.00003 -0.00019 -2.99811 D127 -0.17074 -0.00071 0.00011 0.00009 0.00020 -0.17054 D128 -1.00722 0.00056 0.00016 -0.00022 -0.00007 -1.00729 D129 3.07617 -0.00011 -0.00051 -0.00040 -0.00091 3.07526 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002135 0.001800 NO RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.603870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395574 -3.667725 1.127955 2 6 0 1.117111 -2.321012 1.196281 3 1 0 0.096903 -2.011483 1.049988 4 6 0 2.079992 -1.344949 1.267892 5 1 0 1.811835 -0.308464 1.327648 6 1 0 3.088816 -1.590726 1.533669 7 6 0 2.701374 -1.388132 -1.196452 8 1 0 3.491848 -0.664845 -1.154185 9 1 0 1.730314 -1.015922 -1.455827 10 6 0 2.975302 -2.732071 -1.257426 11 1 0 3.994393 -3.045213 -1.111073 12 6 0 2.006709 -3.708561 -1.322167 13 1 0 1.000732 -3.460095 -1.596391 14 1 0 2.273628 -4.745132 -1.385800 15 1 0 2.365384 -4.037470 1.395717 16 1 0 0.605717 -4.391919 1.089755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376897 0.000000 3 H 2.106125 1.076120 0.000000 4 C 2.425552 1.372941 2.103424 0.000000 5 H 3.390838 2.133131 2.432768 1.072278 0.000000 6 H 2.710277 2.129500 3.059825 1.071806 1.821351 7 C 3.507781 3.017503 3.495472 2.541843 2.885835 8 H 4.315069 3.729203 4.265849 2.884845 3.018104 9 H 3.717531 3.018767 3.152504 2.765714 2.873130 10 C 3.010155 3.105241 3.758801 3.017104 3.729629 11 H 3.486349 3.758603 4.574845 3.495039 4.266230 12 C 2.525520 3.009860 3.486338 3.507197 4.315108 13 H 2.760629 3.018290 3.149398 3.720586 4.375005 14 H 2.872412 3.725725 4.259581 4.317501 5.221118 15 H 1.071886 2.131710 3.061071 2.710620 3.770482 16 H 1.072283 2.135774 2.434533 3.389580 4.264495 6 7 8 9 10 6 H 0.000000 7 C 2.764907 0.000000 8 H 2.871280 1.072278 0.000000 9 H 3.333618 1.071808 1.821331 0.000000 10 C 3.017575 1.372926 2.133284 2.129442 0.000000 11 H 3.151232 2.103593 2.433221 3.059890 1.076115 12 C 3.716447 2.425439 3.390879 2.710085 1.376916 13 H 4.201418 2.710197 3.770229 2.554609 2.131629 14 H 4.374712 3.389435 4.264557 3.769231 2.135707 15 H 2.555180 3.721723 4.375560 4.202900 3.019145 16 H 3.769553 4.317552 5.220738 4.375164 3.725492 11 12 13 14 15 11 H 0.000000 12 C 2.106057 0.000000 13 H 3.060991 1.071878 0.000000 14 H 2.434385 1.072276 1.820970 0.000000 15 H 3.149959 2.761109 3.338914 2.871592 0.000000 16 H 4.259153 2.871781 2.870490 3.005837 1.820899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239080 -1.212737 -0.245823 2 6 0 1.514213 0.000991 0.343253 3 1 0 1.830473 -0.000652 1.371850 4 6 0 1.246742 1.212802 -0.244065 5 1 0 1.487496 2.132034 0.252755 6 1 0 1.048028 1.278822 -1.295218 7 6 0 -1.247784 1.212135 0.244104 8 1 0 -1.487935 2.131385 -0.252973 9 1 0 -1.049966 1.278218 1.295425 10 6 0 -1.514164 0.000179 -0.343374 11 1 0 -1.830163 -0.001951 -1.372044 12 6 0 -1.238115 -1.213284 0.245864 13 1 0 -1.048047 -1.276388 1.298867 14 1 0 -1.481867 -2.133165 -0.248280 15 1 0 1.049557 -1.276354 -1.298901 16 1 0 1.482591 -2.132456 0.248757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5109860 3.0481664 2.0647134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3067607568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593644924 A.U. after 8 cycles Convg = 0.8544D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005360759 -0.000379911 -0.021457001 2 6 -0.000003955 0.000024486 0.000021424 3 1 -0.000000438 -0.000014095 -0.000007434 4 6 0.004807016 -0.000352343 -0.019044309 5 1 0.000008559 0.000009784 -0.000043830 6 1 0.000002051 0.000005285 0.000009349 7 6 -0.004819960 0.000347205 0.019113323 8 1 0.000012389 -0.000012736 -0.000011264 9 1 -0.000005550 0.000009426 0.000019897 10 6 -0.000007649 -0.000007300 -0.000022216 11 1 0.000001331 0.000014121 0.000005221 12 6 -0.005334147 0.000366867 0.021397817 13 1 -0.000007194 -0.000021973 -0.000012428 14 1 0.000004074 -0.000004812 0.000024704 15 1 0.000000996 -0.000004759 -0.000014450 16 1 -0.000018283 0.000020754 0.000021197 ------------------------------------------------------------------- Cartesian Forces: Max 0.021457001 RMS 0.006038654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004067187 RMS 0.000746612 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -2.71D-07 DEPred=-1.60D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 7.43D-03 DXMaxT set to 2.48D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00351 0.00791 0.00922 0.01498 Eigenvalues --- 0.01570 0.01969 0.02273 0.03385 0.03526 Eigenvalues --- 0.03816 0.03992 0.04149 0.04359 0.04634 Eigenvalues --- 0.04788 0.05682 0.05951 0.06308 0.06667 Eigenvalues --- 0.07274 0.07667 0.08000 0.09143 0.09410 Eigenvalues --- 0.10176 0.19055 0.20876 0.22557 0.22865 Eigenvalues --- 0.25990 0.26394 0.26684 0.26853 0.27179 Eigenvalues --- 0.27885 0.29194 0.30530 0.31211 0.36036 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.12881250D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.41598 -1.79411 0.79823 -0.54552 0.12542 Iteration 1 RMS(Cart)= 0.00013257 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60196 0.00099 0.00010 -0.00004 0.00006 2.60202 R2 5.68837 -0.00185 0.00004 -0.00007 -0.00003 5.68834 R3 6.58824 -0.00083 0.00026 -0.00018 0.00009 6.58833 R4 4.77254 -0.00407 0.00000 0.00000 0.00000 4.77254 R5 5.21683 -0.00242 -0.00027 0.00013 -0.00014 5.21669 R6 5.42807 -0.00261 -0.00018 -0.00010 -0.00028 5.42779 R7 2.02557 0.00066 -0.00005 0.00003 -0.00002 2.02555 R8 2.02632 0.00082 0.00000 0.00001 0.00000 2.02632 R9 2.03357 0.00044 0.00001 -0.00001 0.00000 2.03357 R10 2.59448 0.00088 -0.00003 -0.00001 -0.00004 2.59444 R11 5.70225 -0.00170 -0.00013 -0.00010 -0.00022 5.70203 R12 7.04717 -0.00009 0.00016 -0.00005 0.00011 7.04729 R13 5.70464 -0.00089 -0.00046 -0.00003 -0.00049 5.70415 R14 5.86805 -0.00068 -0.00007 -0.00007 -0.00014 5.86791 R15 7.10273 0.00046 0.00000 -0.00018 -0.00018 7.10255 R16 5.68781 -0.00208 0.00012 0.00004 0.00016 5.68797 R17 5.70374 -0.00103 0.00015 0.00027 0.00042 5.70416 R18 6.60549 -0.00068 -0.00027 -0.00028 -0.00056 6.60493 R19 7.10310 0.00047 -0.00040 -0.00021 -0.00061 7.10249 R20 6.58822 -0.00092 -0.00029 -0.00005 -0.00034 6.58788 R21 2.02631 0.00080 0.00001 -0.00001 0.00000 2.02632 R22 2.02542 0.00057 -0.00002 0.00002 0.00000 2.02543 R23 4.80339 -0.00365 0.00000 0.00000 -0.00001 4.80338 R24 5.45157 -0.00223 0.00039 0.00002 0.00041 5.45197 R25 5.22644 -0.00226 -0.00050 0.00003 -0.00047 5.22597 R26 5.70150 -0.00190 0.00011 0.00002 0.00013 5.70163 R27 6.60467 -0.00076 0.00003 -0.00011 -0.00008 6.60459 R28 5.45344 -0.00232 -0.00060 -0.00022 -0.00082 5.45262 R29 5.22492 -0.00215 0.00004 0.00019 0.00023 5.22514 R30 5.70239 -0.00097 0.00023 0.00022 0.00046 5.70285 R31 2.02631 0.00075 -0.00004 0.00005 0.00001 2.02632 R32 2.02542 0.00059 0.00002 -0.00003 -0.00001 2.02542 R33 2.59445 0.00089 0.00003 -0.00003 0.00000 2.59446 R34 2.03356 0.00044 -0.00002 0.00002 0.00001 2.03357 R35 2.60199 0.00095 -0.00001 0.00001 0.00000 2.60199 R36 5.70536 -0.00094 0.00009 0.00007 0.00016 5.70552 R37 7.04016 -0.00010 0.00031 -0.00004 0.00028 7.04044 R38 2.02556 0.00066 0.00006 -0.00004 0.00001 2.02557 R39 2.02631 0.00089 0.00001 0.00000 0.00001 2.02632 R40 5.21774 -0.00255 -0.00022 0.00008 -0.00014 5.21760 R41 5.42688 -0.00250 0.00039 0.00002 0.00042 5.42730 A1 2.06248 0.00080 0.00005 0.00004 0.00008 2.06257 A2 2.10362 -0.00001 0.00007 0.00003 0.00010 2.10372 A3 2.10990 -0.00033 -0.00031 0.00000 -0.00031 2.10959 A4 0.75197 0.00058 0.00005 0.00000 0.00006 0.75202 A5 0.74168 0.00055 0.00001 0.00000 0.00001 0.74169 A6 0.64259 0.00028 -0.00004 0.00002 -0.00002 0.64257 A7 0.99965 0.00059 0.00002 0.00001 0.00003 0.99967 A8 0.76276 0.00039 -0.00002 -0.00001 -0.00003 0.76274 A9 1.10132 0.00028 0.00006 0.00005 0.00011 1.10143 A10 2.27418 0.00072 0.00035 0.00004 0.00038 2.27457 A11 0.65720 0.00055 0.00002 0.00000 0.00002 0.65722 A12 1.98436 0.00082 -0.00010 0.00001 -0.00009 1.98427 A13 1.48096 0.00023 -0.00001 -0.00001 -0.00002 1.48094 A14 1.38233 0.00026 -0.00021 -0.00002 -0.00023 1.38210 A15 1.51143 0.00033 0.00036 0.00005 0.00041 1.51184 A16 2.02906 -0.00010 0.00020 -0.00005 0.00015 2.02921 A17 2.05592 0.00017 -0.00029 0.00004 -0.00025 2.05567 A18 2.16048 -0.00029 0.00006 0.00003 0.00009 2.16057 A19 1.72830 -0.00030 0.00005 0.00000 0.00005 1.72835 A20 1.84867 -0.00031 -0.00003 0.00000 -0.00003 1.84864 A21 1.91577 -0.00026 0.00013 0.00000 0.00013 1.91590 A22 2.05725 0.00003 0.00021 -0.00008 0.00013 2.05738 A23 1.97174 0.00035 0.00002 -0.00010 -0.00008 1.97166 A24 1.51957 0.00023 -0.00011 -0.00011 -0.00022 1.51934 A25 2.34299 0.00052 -0.00024 -0.00007 -0.00031 2.34268 A26 1.51698 0.00028 -0.00025 -0.00003 -0.00028 1.51670 A27 1.73564 -0.00029 0.00007 0.00004 0.00011 1.73574 A28 1.92155 -0.00024 0.00018 0.00004 0.00022 1.92177 A29 0.59325 0.00017 -0.00005 0.00002 -0.00003 0.59321 A30 0.82828 0.00053 0.00006 0.00001 0.00006 0.82834 A31 0.93134 0.00055 0.00015 0.00001 0.00016 0.93150 A32 0.50519 0.00018 -0.00002 0.00001 -0.00001 0.50518 A33 0.60884 0.00020 -0.00006 0.00000 -0.00006 0.60878 A34 0.66189 0.00018 -0.00013 0.00001 -0.00012 0.66177 A35 1.03461 0.00048 -0.00003 0.00001 -0.00002 1.03459 A36 1.16906 0.00052 0.00009 0.00002 0.00010 1.16916 A37 0.70974 0.00033 0.00007 0.00000 0.00007 0.70981 A38 0.91281 0.00029 0.00001 0.00002 0.00003 0.91284 A39 0.93249 0.00055 0.00017 0.00002 0.00019 0.93267 A40 0.87385 0.00046 0.00028 0.00003 0.00031 0.87416 A41 0.71055 0.00037 0.00004 -0.00001 0.00003 0.71058 A42 0.59394 0.00015 0.00000 0.00001 0.00002 0.59396 A43 0.91322 0.00030 0.00002 0.00001 0.00003 0.91325 A44 0.70958 0.00029 0.00008 0.00002 0.00010 0.70968 A45 2.11147 -0.00026 0.00005 0.00001 0.00006 2.11153 A46 2.10601 -0.00003 0.00003 0.00001 0.00004 2.10605 A47 2.02999 -0.00011 0.00002 0.00000 0.00002 2.03001 A48 1.51206 0.00025 -0.00022 -0.00010 -0.00031 1.51175 A49 1.47894 0.00018 -0.00042 -0.00012 -0.00054 1.47839 A50 2.17155 0.00071 -0.00035 -0.00013 -0.00048 2.17107 A51 2.27202 0.00064 -0.00038 -0.00009 -0.00047 2.27155 A52 1.37108 0.00032 -0.00003 0.00007 0.00004 1.37112 A53 1.97196 0.00083 0.00006 0.00009 0.00015 1.97211 A54 1.09468 0.00030 0.00007 0.00008 0.00015 1.09483 A55 0.64002 0.00030 -0.00006 0.00001 -0.00005 0.63997 A56 0.65507 0.00050 0.00001 0.00000 0.00001 0.65507 A57 0.73836 0.00049 -0.00008 -0.00001 -0.00009 0.73827 A58 0.75996 0.00039 -0.00016 0.00000 -0.00016 0.75980 A59 0.74943 0.00055 0.00006 -0.00001 0.00005 0.74948 A60 0.99655 0.00057 0.00001 0.00001 0.00002 0.99657 A61 0.73813 0.00050 0.00005 0.00002 0.00007 0.73820 A62 0.74946 0.00051 0.00001 0.00000 0.00001 0.74947 A63 0.63983 0.00025 0.00009 0.00002 0.00010 0.63994 A64 0.75967 0.00035 0.00012 0.00001 0.00013 0.75980 A65 0.99650 0.00052 0.00007 0.00001 0.00008 0.99659 A66 2.27082 0.00065 0.00039 0.00001 0.00041 2.27123 A67 1.09550 0.00024 -0.00019 0.00001 -0.00018 1.09531 A68 0.65501 0.00049 0.00005 0.00001 0.00005 0.65507 A69 1.51116 0.00030 0.00027 0.00001 0.00028 1.51143 A70 1.37196 0.00026 -0.00036 -0.00001 -0.00036 1.37160 A71 2.05621 0.00070 0.00011 0.00004 0.00014 2.05635 A72 1.47786 0.00023 0.00014 -0.00001 0.00013 1.47799 A73 1.97290 0.00075 -0.00029 0.00001 -0.00028 1.97262 A74 2.02995 -0.00006 0.00007 0.00000 0.00006 2.03001 A75 2.11175 -0.00030 -0.00022 -0.00003 -0.00025 2.11150 A76 2.10593 -0.00001 0.00015 0.00002 0.00018 2.10611 A77 0.59393 0.00019 0.00000 0.00002 0.00002 0.59395 A78 0.82834 0.00054 0.00002 0.00000 0.00002 0.82835 A79 0.93271 0.00054 0.00002 0.00000 0.00001 0.93272 A80 1.73591 -0.00022 -0.00001 -0.00001 -0.00002 1.73589 A81 0.70989 0.00033 -0.00001 0.00000 -0.00001 0.70988 A82 0.71049 0.00037 0.00002 0.00000 0.00003 0.71052 A83 0.61030 0.00022 -0.00007 0.00000 -0.00007 0.61023 A84 0.59314 0.00014 0.00008 0.00000 0.00009 0.59323 A85 0.91284 0.00027 0.00007 0.00000 0.00007 0.91291 A86 2.34269 0.00052 0.00011 -0.00007 0.00004 2.34273 A87 0.91314 0.00032 0.00002 0.00003 0.00005 0.91319 A88 0.66257 0.00019 -0.00013 0.00002 -0.00011 0.66246 A89 1.72810 -0.00038 0.00007 0.00004 0.00011 1.72821 A90 0.93142 0.00056 0.00004 0.00001 0.00005 0.93147 A91 1.03417 0.00048 -0.00007 0.00000 -0.00007 1.03410 A92 1.51942 0.00029 -0.00003 -0.00008 -0.00011 1.51931 A93 1.91579 -0.00036 0.00001 0.00002 0.00004 1.91583 A94 0.87411 0.00045 0.00006 0.00000 0.00006 0.87417 A95 1.16984 0.00050 -0.00004 0.00000 -0.00005 1.16979 A96 2.05755 0.00017 -0.00025 0.00000 -0.00025 2.05730 A97 2.16030 -0.00030 0.00022 0.00004 0.00025 2.16055 A98 1.92187 -0.00016 0.00000 0.00000 0.00000 1.92187 A99 1.85589 -0.00024 -0.00010 -0.00001 -0.00011 1.85578 A100 2.05579 0.00003 0.00003 -0.00004 -0.00001 2.05577 A101 1.51675 0.00021 0.00015 -0.00008 0.00007 1.51682 A102 1.96818 0.00034 0.00024 -0.00006 0.00018 1.96836 A103 0.50580 0.00019 0.00000 0.00000 0.00000 0.50580 A104 0.70966 0.00030 0.00001 0.00001 0.00002 0.70968 A105 0.64262 0.00033 -0.00001 0.00001 0.00000 0.64262 A106 2.17594 0.00077 -0.00010 -0.00007 -0.00017 2.17576 A107 0.75200 0.00061 0.00003 0.00000 0.00002 0.75202 A108 0.74182 0.00055 -0.00008 -0.00001 -0.00009 0.74173 A109 1.10080 0.00034 -0.00003 0.00012 0.00009 1.10089 A110 2.27485 0.00070 -0.00006 0.00000 -0.00006 2.27478 A111 0.99963 0.00064 0.00002 0.00001 0.00004 0.99966 A112 0.76285 0.00043 -0.00015 0.00001 -0.00013 0.76272 A113 2.10347 -0.00001 0.00015 0.00004 0.00020 2.10367 A114 2.10977 -0.00030 0.00001 -0.00006 -0.00004 2.10973 A115 2.02921 -0.00017 -0.00010 0.00002 -0.00008 2.02913 A116 1.98380 0.00090 -0.00017 0.00007 -0.00010 1.98370 A117 1.38185 0.00033 -0.00033 0.00005 -0.00028 1.38157 A118 1.48160 0.00017 -0.00020 -0.00011 -0.00031 1.48129 A119 1.51201 0.00027 0.00008 -0.00001 0.00007 1.51208 A120 0.65722 0.00055 0.00002 -0.00001 0.00000 0.65722 D1 1.64597 0.00015 -0.00005 -0.00004 -0.00009 1.64588 D2 -1.34417 0.00088 0.00008 0.00004 0.00012 -1.34405 D3 -0.36740 -0.00022 0.00015 0.00007 0.00022 -0.36718 D4 -0.57982 -0.00018 0.00017 0.00006 0.00023 -0.57959 D5 -0.05309 -0.00004 0.00013 0.00007 0.00020 -0.05289 D6 -2.99726 0.00099 -0.00025 -0.00003 -0.00028 -2.99755 D7 0.29578 0.00172 -0.00011 0.00005 -0.00007 0.29571 D8 1.27255 0.00062 -0.00005 0.00008 0.00003 1.27258 D9 1.06013 0.00067 -0.00003 0.00007 0.00004 1.06017 D10 1.58687 0.00080 -0.00006 0.00008 0.00001 1.58688 D11 -0.16920 -0.00067 -0.00036 -0.00013 -0.00050 -0.16970 D12 3.12384 0.00006 -0.00023 -0.00005 -0.00028 3.12356 D13 -2.18257 -0.00105 -0.00016 -0.00002 -0.00018 -2.18275 D14 -2.39499 -0.00100 -0.00015 -0.00003 -0.00017 -2.39516 D15 -1.86826 -0.00087 -0.00018 -0.00002 -0.00020 -1.86846 D16 1.24205 0.00018 0.00012 0.00010 0.00022 1.24227 D17 2.10254 -0.00018 0.00025 0.00010 0.00035 2.10289 D18 2.54758 -0.00012 0.00023 0.00010 0.00032 2.54790 D19 1.66252 -0.00004 0.00031 0.00009 0.00040 1.66291 D20 2.23203 0.00039 0.00011 0.00009 0.00020 2.23223 D21 3.09252 0.00003 0.00024 0.00010 0.00034 3.09286 D22 -2.74563 0.00010 0.00022 0.00009 0.00031 -2.74532 D23 2.65249 0.00018 0.00030 0.00009 0.00038 2.65288 D24 2.08920 -0.00012 0.00023 0.00004 0.00027 2.08947 D25 1.84172 -0.00018 0.00026 0.00008 0.00034 1.84206 D26 2.65146 0.00017 0.00027 0.00007 0.00034 2.65180 D27 -1.83219 -0.00002 -0.00013 -0.00002 -0.00015 -1.83234 D28 2.65818 0.00014 -0.00032 0.00002 -0.00030 2.65788 D29 -1.90423 0.00003 0.00014 0.00005 0.00018 -1.90405 D30 -3.13270 -0.00014 -0.00037 -0.00015 -0.00053 -3.13323 D31 -0.28549 -0.00176 0.00005 -0.00008 -0.00004 -0.28553 D32 0.16045 0.00058 -0.00020 -0.00008 -0.00028 0.16017 D33 3.00765 -0.00105 0.00022 -0.00001 0.00021 3.00786 D34 2.17676 0.00099 -0.00036 -0.00015 -0.00051 2.17625 D35 -1.25922 -0.00063 0.00006 -0.00008 -0.00002 -1.25924 D36 1.86031 0.00079 -0.00030 -0.00013 -0.00044 1.85987 D37 -1.57568 -0.00084 0.00012 -0.00006 0.00006 -1.57562 D38 -2.65581 -0.00019 -0.00010 -0.00005 -0.00014 -2.65595 D39 -1.66579 0.00000 -0.00006 -0.00004 -0.00010 -1.66589 D40 -2.23419 -0.00034 -0.00006 0.00000 -0.00007 -2.23426 D41 -1.24417 -0.00014 -0.00003 0.00000 -0.00003 -1.24420 D42 -3.09613 0.00001 0.00000 -0.00002 -0.00002 -3.09616 D43 -2.10611 0.00020 0.00004 -0.00002 0.00002 -2.10609 D44 2.74069 -0.00008 0.00007 0.00001 0.00008 2.74076 D45 -2.55248 0.00012 0.00011 0.00001 0.00012 -2.55236 D46 0.90205 -0.00008 -0.00007 -0.00001 -0.00008 0.90196 D47 2.31515 0.00006 0.00001 0.00000 0.00001 2.31516 D48 3.14032 0.00002 0.00001 -0.00001 0.00000 3.14033 D49 1.72718 -0.00011 -0.00015 0.00000 -0.00015 1.72702 D50 3.14028 0.00003 -0.00006 0.00000 -0.00006 3.14022 D51 -2.31773 -0.00001 -0.00007 0.00000 -0.00007 -2.31780 D52 3.13989 0.00003 0.00025 0.00006 0.00031 3.14019 D53 -1.73020 0.00016 0.00034 0.00006 0.00040 -1.72980 D54 -0.90503 0.00013 0.00033 0.00006 0.00039 -0.90463 D55 2.11845 0.00003 -0.00025 -0.00015 -0.00040 2.11806 D56 1.66306 0.00000 0.00006 0.00002 0.00008 1.66315 D57 2.65296 0.00020 0.00012 0.00001 0.00013 2.65309 D58 2.55833 -0.00011 -0.00018 -0.00013 -0.00031 2.55802 D59 2.10294 -0.00015 0.00013 0.00003 0.00017 2.10311 D60 3.09284 0.00005 0.00019 0.00003 0.00021 3.09305 D61 2.40562 -0.00010 -0.00023 -0.00015 -0.00038 2.40524 D62 1.95023 -0.00013 0.00008 0.00002 0.00010 1.95033 D63 2.94013 0.00007 0.00013 0.00001 0.00015 2.94028 D64 3.00335 -0.00007 -0.00023 -0.00014 -0.00038 3.00298 D65 2.54796 -0.00010 0.00008 0.00003 0.00010 2.54806 D66 -2.74532 0.00009 0.00013 0.00002 0.00015 -2.74517 D67 1.69759 0.00019 -0.00002 -0.00015 -0.00018 1.69741 D68 1.24220 0.00015 0.00029 0.00001 0.00030 1.24250 D69 2.23210 0.00035 0.00034 0.00001 0.00035 2.23245 D70 1.00736 -0.00053 0.00034 0.00005 0.00039 1.00775 D71 -2.09078 0.00016 0.00000 0.00002 0.00002 -2.09076 D72 -2.65229 -0.00009 -0.00002 -0.00001 -0.00003 -2.65232 D73 -1.84345 0.00023 0.00000 0.00000 0.00000 -1.84345 D74 -2.65339 -0.00008 0.00024 0.00002 0.00026 -2.65313 D75 1.83904 0.00003 0.00043 0.00002 0.00045 1.83949 D76 2.08957 0.00000 -0.00002 0.00002 -0.00001 2.08957 D77 -1.83192 0.00002 -0.00036 -0.00007 -0.00043 -1.83235 D78 2.65886 0.00022 -0.00023 -0.00018 -0.00041 2.65845 D79 1.84219 -0.00010 0.00004 0.00003 0.00007 1.84226 D80 2.65197 0.00022 0.00003 0.00000 0.00003 2.65201 D81 1.90034 -0.00001 -0.00004 0.00003 -0.00001 1.90033 D82 -0.05425 -0.00004 -0.00025 -0.00004 -0.00029 -0.05454 D83 1.99690 0.00018 -0.00019 -0.00004 -0.00024 1.99667 D84 -2.55807 0.00011 0.00005 0.00004 0.00009 -2.55797 D85 -1.69622 -0.00018 0.00004 0.00008 0.00012 -1.69610 D86 -2.11765 -0.00009 -0.00013 0.00001 -0.00012 -2.11777 D87 -3.00431 0.00004 0.00009 0.00004 0.00013 -3.00418 D88 -2.40565 0.00009 0.00012 0.00004 0.00016 -2.40549 D89 -3.09620 -0.00002 -0.00009 -0.00001 -0.00010 -3.09630 D90 -2.23436 -0.00030 -0.00010 0.00003 -0.00007 -2.23443 D91 -2.65578 -0.00022 -0.00027 -0.00004 -0.00031 -2.65609 D92 2.74074 -0.00008 -0.00005 -0.00001 -0.00006 2.74068 D93 -2.94378 -0.00004 -0.00002 -0.00001 -0.00003 -2.94381 D94 -2.10620 0.00016 -0.00007 0.00000 -0.00007 -2.10627 D95 -1.24436 -0.00012 -0.00008 0.00004 -0.00004 -1.24440 D96 -1.66578 -0.00004 -0.00024 -0.00003 -0.00028 -1.66606 D97 -2.55244 0.00010 -0.00003 0.00000 -0.00003 -2.55247 D98 -1.95378 0.00014 0.00000 0.00000 0.00000 -1.95378 D99 -2.65389 -0.00017 0.00020 0.00010 0.00030 -2.65359 D100 1.83950 -0.00003 -0.00001 0.00001 0.00000 1.83950 D101 -2.09092 0.00005 0.00004 0.00004 0.00007 -2.09085 D102 -2.65253 -0.00015 -0.00001 0.00002 0.00001 -2.65251 D103 -1.84361 0.00014 -0.00003 0.00002 -0.00001 -1.84363 D104 -1.99678 -0.00015 0.00007 0.00002 0.00009 -1.99670 D105 0.36404 0.00025 -0.00007 0.00000 -0.00007 0.36396 D106 -1.65222 -0.00018 -0.00013 0.00010 -0.00003 -1.65225 D107 1.33777 -0.00092 -0.00015 0.00001 -0.00014 1.33763 D108 0.04768 0.00006 -0.00005 0.00000 -0.00005 0.04762 D109 0.57639 0.00021 -0.00008 0.00000 -0.00008 0.57631 D110 2.17543 0.00098 0.00022 0.00001 0.00023 2.17566 D111 0.15917 0.00055 0.00017 0.00011 0.00028 0.15945 D112 -3.13402 -0.00019 0.00014 0.00002 0.00017 -3.13386 D113 1.85907 0.00079 0.00024 0.00001 0.00025 1.85932 D114 2.38778 0.00094 0.00022 0.00001 0.00023 2.38801 D115 -1.25989 -0.00052 0.00024 -0.00003 0.00021 -1.25968 D116 3.00704 -0.00095 0.00018 0.00007 0.00025 3.00729 D117 -0.28616 -0.00169 0.00016 -0.00002 0.00014 -0.28602 D118 -1.57625 -0.00072 0.00026 -0.00003 0.00023 -1.57602 D119 -1.04754 -0.00056 0.00023 -0.00003 0.00020 -1.04734 D120 1.27195 0.00075 0.00000 0.00012 0.00011 1.27206 D121 -2.18367 -0.00105 0.00025 0.00014 0.00039 -2.18328 D122 1.58624 0.00094 0.00002 0.00012 0.00014 1.58638 D123 -1.86938 -0.00087 0.00027 0.00015 0.00042 -1.86896 D124 0.29495 0.00183 0.00005 0.00011 0.00016 0.29510 D125 3.12252 0.00002 0.00030 0.00013 0.00044 3.12295 D126 -2.99811 0.00109 0.00001 0.00002 0.00003 -2.99808 D127 -0.17054 -0.00071 0.00026 0.00005 0.00031 -0.17023 D128 -1.00729 0.00055 -0.00027 -0.00006 -0.00033 -1.00762 D129 3.07526 -0.00010 -0.00074 -0.00007 -0.00081 3.07446 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000916 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.797151D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3769 -DE/DX = 0.001 ! ! R2 R(1,10) 3.0102 -DE/DX = -0.0019 ! ! R3 R(1,11) 3.4863 -DE/DX = -0.0008 ! ! R4 R(1,12) 2.5255 -DE/DX = -0.0041 ! ! R5 R(1,13) 2.7606 -DE/DX = -0.0024 ! ! R6 R(1,14) 2.8724 -DE/DX = -0.0026 ! ! R7 R(1,15) 1.0719 -DE/DX = 0.0007 ! ! R8 R(1,16) 1.0723 -DE/DX = 0.0008 ! ! R9 R(2,3) 1.0761 -DE/DX = 0.0004 ! ! R10 R(2,4) 1.3729 -DE/DX = 0.0009 ! ! R11 R(2,7) 3.0175 -DE/DX = -0.0017 ! ! R12 R(2,8) 3.7292 -DE/DX = -0.0001 ! ! R13 R(2,9) 3.0188 -DE/DX = -0.0009 ! ! R14 R(2,10) 3.1052 -DE/DX = -0.0007 ! ! R15 R(2,11) 3.7586 -DE/DX = 0.0005 ! ! R16 R(2,12) 3.0099 -DE/DX = -0.0021 ! ! R17 R(2,13) 3.0183 -DE/DX = -0.001 ! ! R18 R(3,7) 3.4955 -DE/DX = -0.0007 ! ! R19 R(3,10) 3.7588 -DE/DX = 0.0005 ! ! R20 R(3,12) 3.4863 -DE/DX = -0.0009 ! ! R21 R(4,5) 1.0723 -DE/DX = 0.0008 ! ! R22 R(4,6) 1.0718 -DE/DX = 0.0006 ! ! R23 R(4,7) 2.5418 -DE/DX = -0.0036 ! ! R24 R(4,8) 2.8848 -DE/DX = -0.0022 ! ! R25 R(4,9) 2.7657 -DE/DX = -0.0023 ! ! R26 R(4,10) 3.0171 -DE/DX = -0.0019 ! ! R27 R(4,11) 3.495 -DE/DX = -0.0008 ! ! R28 R(5,7) 2.8858 -DE/DX = -0.0023 ! ! R29 R(6,7) 2.7649 -DE/DX = -0.0021 ! ! R30 R(6,10) 3.0176 -DE/DX = -0.001 ! ! R31 R(7,8) 1.0723 -DE/DX = 0.0007 ! ! R32 R(7,9) 1.0718 -DE/DX = 0.0006 ! ! R33 R(7,10) 1.3729 -DE/DX = 0.0009 ! ! R34 R(10,11) 1.0761 -DE/DX = 0.0004 ! ! R35 R(10,12) 1.3769 -DE/DX = 0.0009 ! ! R36 R(10,15) 3.0191 -DE/DX = -0.0009 ! ! R37 R(10,16) 3.7255 -DE/DX = -0.0001 ! ! R38 R(12,13) 1.0719 -DE/DX = 0.0007 ! ! R39 R(12,14) 1.0723 -DE/DX = 0.0009 ! ! R40 R(12,15) 2.7611 -DE/DX = -0.0026 ! ! R41 R(12,16) 2.8718 -DE/DX = -0.0025 ! ! A1 A(2,1,14) 118.1716 -DE/DX = 0.0008 ! ! A2 A(2,1,15) 120.5287 -DE/DX = 0.0 ! ! A3 A(2,1,16) 120.8883 -DE/DX = -0.0003 ! ! A4 A(10,1,13) 43.0845 -DE/DX = 0.0006 ! ! A5 A(10,1,14) 42.4954 -DE/DX = 0.0005 ! ! A6 A(11,1,12) 36.8175 -DE/DX = 0.0003 ! ! A7 A(11,1,13) 57.2755 -DE/DX = 0.0006 ! ! A8 A(11,1,14) 43.7032 -DE/DX = 0.0004 ! ! A9 A(11,1,15) 63.1012 -DE/DX = 0.0003 ! ! A10 A(11,1,16) 130.3011 -DE/DX = 0.0007 ! ! A11 A(13,1,14) 37.655 -DE/DX = 0.0006 ! ! A12 A(13,1,15) 113.6952 -DE/DX = 0.0008 ! ! A13 A(13,1,16) 84.8527 -DE/DX = 0.0002 ! ! A14 A(14,1,15) 79.202 -DE/DX = 0.0003 ! ! A15 A(14,1,16) 86.5986 -DE/DX = 0.0003 ! ! A16 A(15,1,16) 116.2568 -DE/DX = -0.0001 ! ! A17 A(1,2,3) 117.7953 -DE/DX = 0.0002 ! ! A18 A(1,2,4) 123.7862 -DE/DX = -0.0003 ! ! A19 A(1,2,7) 99.0241 -DE/DX = -0.0003 ! ! A20 A(1,2,8) 105.9209 -DE/DX = -0.0003 ! ! A21 A(1,2,9) 109.7655 -DE/DX = -0.0003 ! ! A22 A(3,2,4) 117.8716 -DE/DX = 0.0 ! ! A23 A(3,2,8) 112.9722 -DE/DX = 0.0003 ! ! A24 A(3,2,9) 87.0647 -DE/DX = 0.0002 ! ! A25 A(3,2,11) 134.2437 -DE/DX = 0.0005 ! ! A26 A(3,2,13) 86.9168 -DE/DX = 0.0003 ! ! A27 A(4,2,12) 99.4447 -DE/DX = -0.0003 ! ! A28 A(4,2,13) 110.0964 -DE/DX = -0.0002 ! ! A29 A(7,2,11) 33.9905 -DE/DX = 0.0002 ! ! A30 A(7,2,12) 47.457 -DE/DX = 0.0005 ! ! A31 A(7,2,13) 53.3618 -DE/DX = 0.0006 ! ! A32 A(8,2,9) 28.9452 -DE/DX = 0.0002 ! ! A33 A(8,2,10) 34.8838 -DE/DX = 0.0002 ! ! A34 A(8,2,11) 37.9235 -DE/DX = 0.0002 ! ! A35 A(8,2,12) 59.2789 -DE/DX = 0.0005 ! ! A36 A(8,2,13) 66.9823 -DE/DX = 0.0005 ! ! A37 A(9,2,10) 40.6651 -DE/DX = 0.0003 ! ! A38 A(9,2,11) 52.3002 -DE/DX = 0.0003 ! ! A39 A(9,2,12) 53.4276 -DE/DX = 0.0006 ! ! A40 A(9,2,13) 50.0678 -DE/DX = 0.0005 ! ! A41 A(10,2,13) 40.7117 -DE/DX = 0.0004 ! ! A42 A(11,2,12) 34.0304 -DE/DX = 0.0002 ! ! A43 A(11,2,13) 52.3239 -DE/DX = 0.0003 ! ! A44 A(7,3,12) 40.6557 -DE/DX = 0.0003 ! ! A45 A(2,4,5) 120.9784 -DE/DX = -0.0003 ! ! A46 A(2,4,6) 120.6655 -DE/DX = 0.0 ! ! A47 A(5,4,6) 116.3098 -DE/DX = -0.0001 ! ! A48 A(5,4,8) 86.6348 -DE/DX = 0.0003 ! ! A49 A(5,4,9) 84.7368 -DE/DX = 0.0002 ! ! A50 A(5,4,10) 124.4205 -DE/DX = 0.0007 ! ! A51 A(5,4,11) 130.1773 -DE/DX = 0.0006 ! ! A52 A(6,4,8) 78.5571 -DE/DX = 0.0003 ! ! A53 A(6,4,9) 112.985 -DE/DX = 0.0008 ! ! A54 A(6,4,11) 62.7207 -DE/DX = 0.0003 ! ! A55 A(7,4,11) 36.6705 -DE/DX = 0.0003 ! ! A56 A(8,4,9) 37.5326 -DE/DX = 0.0005 ! ! A57 A(8,4,10) 42.3047 -DE/DX = 0.0005 ! ! A58 A(8,4,11) 43.5426 -DE/DX = 0.0004 ! ! A59 A(9,4,10) 42.9391 -DE/DX = 0.0005 ! ! A60 A(9,4,11) 57.0979 -DE/DX = 0.0006 ! ! A61 A(2,7,5) 42.2918 -DE/DX = 0.0005 ! ! A62 A(2,7,6) 42.9409 -DE/DX = 0.0005 ! ! A63 A(3,7,4) 36.6598 -DE/DX = 0.0003 ! ! A64 A(3,7,5) 43.5256 -DE/DX = 0.0003 ! ! A65 A(3,7,6) 57.0953 -DE/DX = 0.0005 ! ! A66 A(3,7,8) 130.1086 -DE/DX = 0.0007 ! ! A67 A(3,7,9) 62.7673 -DE/DX = 0.0002 ! ! A68 A(5,7,6) 37.5295 -DE/DX = 0.0005 ! ! A69 A(5,7,8) 86.583 -DE/DX = 0.0003 ! ! A70 A(5,7,9) 78.6075 -DE/DX = 0.0003 ! ! A71 A(5,7,10) 117.8121 -DE/DX = 0.0007 ! ! A72 A(6,7,8) 84.6754 -DE/DX = 0.0002 ! ! A73 A(6,7,9) 113.0389 -DE/DX = 0.0007 ! ! A74 A(8,7,9) 116.3075 -DE/DX = -0.0001 ! ! A75 A(8,7,10) 120.9945 -DE/DX = -0.0003 ! ! A76 A(9,7,10) 120.6611 -DE/DX = 0.0 ! ! A77 A(1,10,3) 34.0297 -DE/DX = 0.0002 ! ! A78 A(1,10,4) 47.4602 -DE/DX = 0.0005 ! ! A79 A(1,10,6) 53.4403 -DE/DX = 0.0005 ! ! A80 A(1,10,7) 99.4605 -DE/DX = -0.0002 ! ! A81 A(2,10,6) 40.6736 -DE/DX = 0.0003 ! ! A82 A(2,10,15) 40.708 -DE/DX = 0.0004 ! ! A83 A(2,10,16) 34.9677 -DE/DX = 0.0002 ! ! A84 A(3,10,4) 33.9847 -DE/DX = 0.0001 ! ! A85 A(3,10,6) 52.302 -DE/DX = 0.0003 ! ! A86 A(3,10,11) 134.2264 -DE/DX = 0.0005 ! ! A87 A(3,10,15) 52.3191 -DE/DX = 0.0003 ! ! A88 A(3,10,16) 37.9625 -DE/DX = 0.0002 ! ! A89 A(4,10,12) 99.0131 -DE/DX = -0.0004 ! ! A90 A(4,10,15) 53.3664 -DE/DX = 0.0006 ! ! A91 A(4,10,16) 59.2533 -DE/DX = 0.0005 ! ! A92 A(6,10,11) 87.0563 -DE/DX = 0.0003 ! ! A93 A(6,10,12) 109.7666 -DE/DX = -0.0004 ! ! A94 A(6,10,15) 50.0828 -DE/DX = 0.0005 ! ! A95 A(6,10,16) 67.0267 -DE/DX = 0.0005 ! ! A96 A(7,10,11) 117.8889 -DE/DX = 0.0002 ! ! A97 A(7,10,12) 123.776 -DE/DX = -0.0003 ! ! A98 A(7,10,15) 110.1153 -DE/DX = -0.0002 ! ! A99 A(7,10,16) 106.3346 -DE/DX = -0.0002 ! ! A100 A(11,10,12) 117.788 -DE/DX = 0.0 ! ! A101 A(11,10,15) 86.9034 -DE/DX = 0.0002 ! ! A102 A(11,10,16) 112.7685 -DE/DX = 0.0003 ! ! A103 A(15,10,16) 28.9803 -DE/DX = 0.0002 ! ! A104 A(1,11,4) 40.6603 -DE/DX = 0.0003 ! ! A105 A(1,12,3) 36.8192 -DE/DX = 0.0003 ! ! A106 A(2,12,14) 124.6721 -DE/DX = 0.0008 ! ! A107 A(2,12,15) 43.0864 -DE/DX = 0.0006 ! ! A108 A(2,12,16) 42.5034 -DE/DX = 0.0005 ! ! A109 A(3,12,13) 63.0714 -DE/DX = 0.0003 ! ! A110 A(3,12,14) 130.3392 -DE/DX = 0.0007 ! ! A111 A(3,12,15) 57.2744 -DE/DX = 0.0006 ! ! A112 A(3,12,16) 43.7081 -DE/DX = 0.0004 ! ! A113 A(10,12,13) 120.52 -DE/DX = 0.0 ! ! A114 A(10,12,14) 120.8808 -DE/DX = -0.0003 ! ! A115 A(13,12,14) 116.2652 -DE/DX = -0.0002 ! ! A116 A(13,12,15) 113.6632 -DE/DX = 0.0009 ! ! A117 A(13,12,16) 79.174 -DE/DX = 0.0003 ! ! A118 A(14,12,15) 84.8895 -DE/DX = 0.0002 ! ! A119 A(14,12,16) 86.6317 -DE/DX = 0.0003 ! ! A120 A(15,12,16) 37.6558 -DE/DX = 0.0006 ! ! D1 D(14,1,2,3) 94.3072 -DE/DX = 0.0002 ! ! D2 D(14,1,2,4) -77.0155 -DE/DX = 0.0009 ! ! D3 D(14,1,2,7) -21.0506 -DE/DX = -0.0002 ! ! D4 D(14,1,2,8) -33.2212 -DE/DX = -0.0002 ! ! D5 D(14,1,2,9) -3.0417 -DE/DX = 0.0 ! ! D6 D(15,1,2,3) -171.7304 -DE/DX = 0.001 ! ! D7 D(15,1,2,4) 16.9469 -DE/DX = 0.0017 ! ! D8 D(15,1,2,7) 72.9118 -DE/DX = 0.0006 ! ! D9 D(15,1,2,8) 60.7412 -DE/DX = 0.0007 ! ! D10 D(15,1,2,9) 90.9207 -DE/DX = 0.0008 ! ! D11 D(16,1,2,3) -9.6945 -DE/DX = -0.0007 ! ! D12 D(16,1,2,4) 178.9829 -DE/DX = 0.0001 ! ! D13 D(16,1,2,7) -125.0522 -DE/DX = -0.001 ! ! D14 D(16,1,2,8) -137.2228 -DE/DX = -0.001 ! ! D15 D(16,1,2,9) -107.0433 -DE/DX = -0.0009 ! ! D16 D(13,1,10,3) 71.1642 -DE/DX = 0.0002 ! ! D17 D(13,1,10,4) 120.4667 -DE/DX = -0.0002 ! ! D18 D(13,1,10,6) 145.9654 -DE/DX = -0.0001 ! ! D19 D(13,1,10,7) 95.2552 -DE/DX = 0.0 ! ! D20 D(14,1,10,3) 127.8858 -DE/DX = 0.0004 ! ! D21 D(14,1,10,4) 177.1882 -DE/DX = 0.0 ! ! D22 D(14,1,10,6) -157.3131 -DE/DX = 0.0001 ! ! D23 D(14,1,10,7) 151.9768 -DE/DX = 0.0002 ! ! D24 D(12,1,11,4) 119.7025 -DE/DX = -0.0001 ! ! D25 D(13,1,11,4) 105.523 -DE/DX = -0.0002 ! ! D26 D(14,1,11,4) 151.9175 -DE/DX = 0.0002 ! ! D27 D(15,1,11,4) -104.9767 -DE/DX = 0.0 ! ! D28 D(16,1,11,4) 152.3023 -DE/DX = 0.0001 ! ! D29 D(11,1,12,3) -109.1045 -DE/DX = 0.0 ! ! D30 D(1,2,4,5) -179.4903 -DE/DX = -0.0001 ! ! D31 D(1,2,4,6) -16.3576 -DE/DX = -0.0018 ! ! D32 D(3,2,4,5) 9.1932 -DE/DX = 0.0006 ! ! D33 D(3,2,4,6) 172.3259 -DE/DX = -0.001 ! ! D34 D(12,2,4,5) 124.7192 -DE/DX = 0.001 ! ! D35 D(12,2,4,6) -72.1481 -DE/DX = -0.0006 ! ! D36 D(13,2,4,5) 106.5877 -DE/DX = 0.0008 ! ! D37 D(13,2,4,6) -90.2796 -DE/DX = -0.0008 ! ! D38 D(1,2,7,5) -152.1668 -DE/DX = -0.0002 ! ! D39 D(1,2,7,6) -95.4426 -DE/DX = 0.0 ! ! D40 D(11,2,7,5) -128.0099 -DE/DX = -0.0003 ! ! D41 D(11,2,7,6) -71.2856 -DE/DX = -0.0001 ! ! D42 D(12,2,7,5) -177.3954 -DE/DX = 0.0 ! ! D43 D(12,2,7,6) -120.6711 -DE/DX = 0.0002 ! ! D44 D(13,2,7,5) 157.0297 -DE/DX = -0.0001 ! ! D45 D(13,2,7,6) -146.2461 -DE/DX = 0.0001 ! ! D46 D(8,2,10,6) 51.6836 -DE/DX = -0.0001 ! ! D47 D(8,2,10,15) 132.6483 -DE/DX = 0.0001 ! ! D48 D(8,2,10,16) 179.9272 -DE/DX = 0.0 ! ! D49 D(9,2,10,6) 98.9599 -DE/DX = -0.0001 ! ! D50 D(9,2,10,15) 179.9247 -DE/DX = 0.0 ! ! D51 D(9,2,10,16) -132.7964 -DE/DX = 0.0 ! ! D52 D(13,2,10,6) 179.9022 -DE/DX = 0.0 ! ! D53 D(13,2,10,15) -99.133 -DE/DX = 0.0002 ! ! D54 D(13,2,10,16) -51.8541 -DE/DX = 0.0001 ! ! D55 D(4,2,12,14) 121.3785 -DE/DX = 0.0 ! ! D56 D(4,2,12,15) 95.2865 -DE/DX = 0.0 ! ! D57 D(4,2,12,16) 152.0036 -DE/DX = 0.0002 ! ! D58 D(7,2,12,14) 146.5816 -DE/DX = -0.0001 ! ! D59 D(7,2,12,15) 120.4896 -DE/DX = -0.0001 ! ! D60 D(7,2,12,16) 177.2067 -DE/DX = 0.0 ! ! D61 D(8,2,12,14) 137.8318 -DE/DX = -0.0001 ! ! D62 D(8,2,12,15) 111.7398 -DE/DX = -0.0001 ! ! D63 D(8,2,12,16) 168.457 -DE/DX = 0.0001 ! ! D64 D(9,2,12,14) 172.0795 -DE/DX = -0.0001 ! ! D65 D(9,2,12,15) 145.9875 -DE/DX = -0.0001 ! ! D66 D(9,2,12,16) -157.2954 -DE/DX = 0.0001 ! ! D67 D(11,2,12,14) 97.2649 -DE/DX = 0.0002 ! ! D68 D(11,2,12,15) 71.1729 -DE/DX = 0.0002 ! ! D69 D(11,2,12,16) 127.89 -DE/DX = 0.0003 ! ! D70 D(12,2,13,1) 57.7176 -DE/DX = -0.0005 ! ! D71 D(12,3,7,4) -119.793 -DE/DX = 0.0002 ! ! D72 D(12,3,7,5) -151.965 -DE/DX = -0.0001 ! ! D73 D(12,3,7,6) -105.622 -DE/DX = 0.0002 ! ! D74 D(12,3,7,8) -152.028 -DE/DX = -0.0001 ! ! D75 D(12,3,7,9) 105.3691 -DE/DX = 0.0 ! ! D76 D(7,3,12,1) 119.7237 -DE/DX = 0.0 ! ! D77 D(7,3,12,13) -104.9612 -DE/DX = 0.0 ! ! D78 D(7,3,12,14) 152.3415 -DE/DX = 0.0002 ! ! D79 D(7,3,12,15) 105.5498 -DE/DX = -0.0001 ! ! D80 D(7,3,12,16) 151.9469 -DE/DX = 0.0002 ! ! D81 D(11,4,7,3) 108.8815 -DE/DX = 0.0 ! ! D82 D(7,4,8,2) -3.1081 -DE/DX = 0.0 ! ! D83 D(7,4,9,2) 114.4142 -DE/DX = 0.0002 ! ! D84 D(5,4,10,1) -146.5665 -DE/DX = 0.0001 ! ! D85 D(5,4,10,3) -97.1864 -DE/DX = -0.0002 ! ! D86 D(5,4,10,12) -121.3324 -DE/DX = -0.0001 ! ! D87 D(5,4,10,15) -172.1341 -DE/DX = 0.0 ! ! D88 D(5,4,10,16) -137.8334 -DE/DX = 0.0001 ! ! D89 D(8,4,10,1) -177.3994 -DE/DX = 0.0 ! ! D90 D(8,4,10,3) -128.0193 -DE/DX = -0.0003 ! ! D91 D(8,4,10,12) -152.1652 -DE/DX = -0.0002 ! ! D92 D(8,4,10,15) 157.033 -DE/DX = -0.0001 ! ! D93 D(8,4,10,16) -168.6662 -DE/DX = 0.0 ! ! D94 D(9,4,10,1) -120.6764 -DE/DX = 0.0002 ! ! D95 D(9,4,10,3) -71.2963 -DE/DX = -0.0001 ! ! D96 D(9,4,10,12) -95.4423 -DE/DX = 0.0 ! ! D97 D(9,4,10,15) -146.244 -DE/DX = 0.0001 ! ! D98 D(9,4,10,16) -111.9433 -DE/DX = 0.0001 ! ! D99 D(5,4,11,1) -152.0567 -DE/DX = -0.0002 ! ! D100 D(6,4,11,1) 105.3956 -DE/DX = 0.0 ! ! D101 D(7,4,11,1) -119.8009 -DE/DX = 0.0001 ! ! D102 D(8,4,11,1) -151.9785 -DE/DX = -0.0001 ! ! D103 D(9,4,11,1) -105.6313 -DE/DX = 0.0001 ! ! D104 D(4,6,7,10) -114.4072 -DE/DX = -0.0001 ! ! D105 D(5,7,10,1) 20.8579 -DE/DX = 0.0003 ! ! D106 D(5,7,10,11) -94.6651 -DE/DX = -0.0002 ! ! D107 D(5,7,10,12) 76.6486 -DE/DX = -0.0009 ! ! D108 D(5,7,10,15) 2.7317 -DE/DX = 0.0001 ! ! D109 D(5,7,10,16) 33.0245 -DE/DX = 0.0002 ! ! D110 D(8,7,10,1) 124.643 -DE/DX = 0.001 ! ! D111 D(8,7,10,11) 9.12 -DE/DX = 0.0006 ! ! D112 D(8,7,10,12) -179.5664 -DE/DX = -0.0002 ! ! D113 D(8,7,10,15) 106.5168 -DE/DX = 0.0008 ! ! D114 D(8,7,10,16) 136.8095 -DE/DX = 0.0009 ! ! D115 D(9,7,10,1) -72.1862 -DE/DX = -0.0005 ! ! D116 D(9,7,10,11) 172.2908 -DE/DX = -0.0009 ! ! D117 D(9,7,10,12) -16.3956 -DE/DX = -0.0017 ! ! D118 D(9,7,10,15) -90.3124 -DE/DX = -0.0007 ! ! D119 D(9,7,10,16) -60.0197 -DE/DX = -0.0006 ! ! D120 D(4,10,12,13) 72.8773 -DE/DX = 0.0007 ! ! D121 D(4,10,12,14) -125.1148 -DE/DX = -0.0011 ! ! D122 D(6,10,12,13) 90.8847 -DE/DX = 0.0009 ! ! D123 D(6,10,12,14) -107.1074 -DE/DX = -0.0009 ! ! D124 D(7,10,12,13) 16.8991 -DE/DX = 0.0018 ! ! D125 D(7,10,12,14) 178.907 -DE/DX = 0.0 ! ! D126 D(11,10,12,13) -171.7791 -DE/DX = 0.0011 ! ! D127 D(11,10,12,14) -9.7712 -DE/DX = -0.0007 ! ! D128 D(12,10,15,1) -57.7133 -DE/DX = 0.0006 ! ! D129 D(12,10,16,1) 176.1996 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395574 -3.667725 1.127955 2 6 0 1.117111 -2.321012 1.196281 3 1 0 0.096903 -2.011483 1.049988 4 6 0 2.079992 -1.344949 1.267892 5 1 0 1.811835 -0.308464 1.327648 6 1 0 3.088816 -1.590726 1.533669 7 6 0 2.701374 -1.388132 -1.196452 8 1 0 3.491848 -0.664845 -1.154185 9 1 0 1.730314 -1.015922 -1.455827 10 6 0 2.975302 -2.732071 -1.257426 11 1 0 3.994393 -3.045213 -1.111073 12 6 0 2.006709 -3.708561 -1.322167 13 1 0 1.000732 -3.460095 -1.596391 14 1 0 2.273628 -4.745132 -1.385800 15 1 0 2.365384 -4.037470 1.395717 16 1 0 0.605717 -4.391919 1.089755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376897 0.000000 3 H 2.106125 1.076120 0.000000 4 C 2.425552 1.372941 2.103424 0.000000 5 H 3.390838 2.133131 2.432768 1.072278 0.000000 6 H 2.710277 2.129500 3.059825 1.071806 1.821351 7 C 3.507781 3.017503 3.495472 2.541843 2.885835 8 H 4.315069 3.729203 4.265849 2.884845 3.018104 9 H 3.717531 3.018767 3.152504 2.765714 2.873130 10 C 3.010155 3.105241 3.758801 3.017104 3.729629 11 H 3.486349 3.758603 4.574845 3.495039 4.266230 12 C 2.525520 3.009860 3.486338 3.507197 4.315108 13 H 2.760629 3.018290 3.149398 3.720586 4.375005 14 H 2.872412 3.725725 4.259581 4.317501 5.221118 15 H 1.071886 2.131710 3.061071 2.710620 3.770482 16 H 1.072283 2.135774 2.434533 3.389580 4.264495 6 7 8 9 10 6 H 0.000000 7 C 2.764907 0.000000 8 H 2.871280 1.072278 0.000000 9 H 3.333618 1.071808 1.821331 0.000000 10 C 3.017575 1.372926 2.133284 2.129442 0.000000 11 H 3.151232 2.103593 2.433221 3.059890 1.076115 12 C 3.716447 2.425439 3.390879 2.710085 1.376916 13 H 4.201418 2.710197 3.770229 2.554609 2.131629 14 H 4.374712 3.389435 4.264557 3.769231 2.135707 15 H 2.555180 3.721723 4.375560 4.202900 3.019145 16 H 3.769553 4.317552 5.220738 4.375164 3.725492 11 12 13 14 15 11 H 0.000000 12 C 2.106057 0.000000 13 H 3.060991 1.071878 0.000000 14 H 2.434385 1.072276 1.820970 0.000000 15 H 3.149959 2.761109 3.338914 2.871592 0.000000 16 H 4.259153 2.871781 2.870490 3.005837 1.820899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239080 -1.212737 -0.245823 2 6 0 1.514213 0.000991 0.343253 3 1 0 1.830473 -0.000652 1.371850 4 6 0 1.246742 1.212802 -0.244065 5 1 0 1.487496 2.132034 0.252755 6 1 0 1.048028 1.278822 -1.295218 7 6 0 -1.247784 1.212135 0.244104 8 1 0 -1.487935 2.131385 -0.252973 9 1 0 -1.049966 1.278218 1.295425 10 6 0 -1.514164 0.000179 -0.343374 11 1 0 -1.830163 -0.001951 -1.372044 12 6 0 -1.238115 -1.213284 0.245864 13 1 0 -1.048047 -1.276388 1.298867 14 1 0 -1.481867 -2.133165 -0.248280 15 1 0 1.049557 -1.276354 -1.298901 16 1 0 1.482591 -2.132456 0.248757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5109860 3.0481664 2.0647134 ********************************************************************** 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 -- -11.17185 -11.17098 -11.17054 -11.16976 -11.15878 Alpha occ. eigenvalues -- -11.15871 -1.07690 -1.04929 -0.92352 -0.89029 Alpha occ. eigenvalues -- -0.75243 -0.74778 -0.65188 -0.64436 -0.60044 Alpha occ. eigenvalues -- -0.58784 -0.53119 -0.52339 -0.50046 -0.49472 Alpha occ. eigenvalues -- -0.46424 -0.33437 -0.25275 Alpha virt. eigenvalues -- 0.09423 0.20023 0.28234 0.28710 0.29588 Alpha virt. eigenvalues -- 0.32080 0.32401 0.32732 0.37114 0.38538 Alpha virt. eigenvalues -- 0.38564 0.38990 0.41387 0.53963 0.54623 Alpha virt. eigenvalues -- 0.59273 0.59826 0.86151 0.87948 0.88165 Alpha virt. eigenvalues -- 0.92679 0.99460 1.00715 1.03347 1.04695 Alpha virt. eigenvalues -- 1.06224 1.06929 1.09883 1.13107 1.14477 Alpha virt. eigenvalues -- 1.19747 1.30056 1.31222 1.31304 1.34771 Alpha virt. eigenvalues -- 1.35049 1.37214 1.39114 1.39793 1.42975 Alpha virt. eigenvalues -- 1.45655 1.54845 1.59629 1.60253 1.68461 Alpha virt. eigenvalues -- 1.74975 1.78394 1.90929 2.13699 2.20341 Alpha virt. eigenvalues -- 2.41859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247359 0.436922 -0.039208 -0.097955 0.002643 0.000698 2 C 0.436922 5.238789 0.403379 0.443571 -0.047674 -0.052651 3 H -0.039208 0.403379 0.457971 -0.039331 -0.001834 0.002089 4 C -0.097955 0.443571 -0.039331 5.245939 0.391695 0.396749 5 H 0.002643 -0.047674 -0.001834 0.391695 0.467805 -0.022614 6 H 0.000698 -0.052651 0.002089 0.396749 -0.022614 0.463737 7 C -0.011993 -0.014355 0.000042 0.084868 -0.001924 -0.002828 8 H 0.000039 0.000112 0.000000 -0.001923 0.000028 0.000018 9 H 0.000089 -0.000939 0.000120 -0.002810 0.000018 0.000135 10 C -0.014904 -0.019968 0.000010 -0.014385 0.000112 -0.000941 11 H 0.000060 0.000010 0.000002 0.000045 0.000000 0.000120 12 C 0.092044 -0.014928 0.000063 -0.011996 0.000040 0.000091 13 H -0.003056 -0.000956 0.000121 0.000098 0.000000 0.000004 14 H -0.002234 0.000116 0.000000 0.000043 0.000000 0.000000 15 H 0.396362 -0.052578 0.002081 0.000761 0.000006 0.001762 16 H 0.391313 -0.047474 -0.001817 0.002651 -0.000051 0.000007 7 8 9 10 11 12 1 C -0.011993 0.000039 0.000089 -0.014904 0.000060 0.092044 2 C -0.014355 0.000112 -0.000939 -0.019968 0.000010 -0.014928 3 H 0.000042 0.000000 0.000120 0.000010 0.000002 0.000063 4 C 0.084868 -0.001923 -0.002810 -0.014385 0.000045 -0.011996 5 H -0.001924 0.000028 0.000018 0.000112 0.000000 0.000040 6 H -0.002828 0.000018 0.000135 -0.000941 0.000120 0.000091 7 C 5.245928 0.391686 0.396752 0.443569 -0.039297 -0.097992 8 H 0.391686 0.467747 -0.022613 -0.047652 -0.001831 0.002643 9 H 0.396752 -0.022613 0.463720 -0.052659 0.002088 0.000693 10 C 0.443569 -0.047652 -0.052659 5.238849 0.403373 0.436913 11 H -0.039297 -0.001831 0.002088 0.403373 0.457943 -0.039218 12 C -0.097992 0.002643 0.000693 0.436913 -0.039218 5.247372 13 H 0.000766 0.000007 0.001764 -0.052595 0.002082 0.396367 14 H 0.002652 -0.000051 0.000007 -0.047482 -0.001817 0.391317 15 H 0.000097 0.000000 0.000004 -0.000955 0.000121 -0.003043 16 H 0.000042 0.000000 0.000000 0.000117 0.000000 -0.002228 13 14 15 16 1 C -0.003056 -0.002234 0.396362 0.391313 2 C -0.000956 0.000116 -0.052578 -0.047474 3 H 0.000121 0.000000 0.002081 -0.001817 4 C 0.000098 0.000043 0.000761 0.002651 5 H 0.000000 0.000000 0.000006 -0.000051 6 H 0.000004 0.000000 0.001762 0.000007 7 C 0.000766 0.002652 0.000097 0.000042 8 H 0.000007 -0.000051 0.000000 0.000000 9 H 0.001764 0.000007 0.000004 0.000000 10 C -0.052595 -0.047482 -0.000955 0.000117 11 H 0.002082 -0.001817 0.000121 0.000000 12 C 0.396367 0.391317 -0.003043 -0.002228 13 H 0.464134 -0.022698 0.000138 0.000015 14 H -0.022698 0.468068 0.000015 0.000033 15 H 0.000138 0.000015 0.464126 -0.022707 16 H 0.000015 0.000033 -0.022707 0.468051 Mulliken atomic charges: 1 1 C -0.398179 2 C -0.271379 3 H 0.216311 4 C -0.398019 5 H 0.211751 6 H 0.213624 7 C -0.398013 8 H 0.211790 9 H 0.213632 10 C -0.271401 11 H 0.216319 12 C -0.398135 13 H 0.213809 14 H 0.212032 15 H 0.213810 16 H 0.212049 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027680 2 C -0.055068 4 C 0.027356 7 C 0.027409 10 C -0.055082 12 C 0.027706 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 650.2179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0108 Z= 0.0000 Tot= 0.0108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2450 YY= -35.6041 ZZ= -36.2151 XY= -0.0011 XZ= 1.7476 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8903 YY= 2.7506 ZZ= 2.1397 XY= -0.0011 XZ= 1.7476 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= 0.0397 ZZZ= -0.0002 XYY= -0.0002 XXY= -0.1061 XXZ= 0.0026 XZZ= -0.0014 YZZ= -0.0002 YYZ= -0.0008 XYZ= 0.0240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -526.8046 YYYY= -308.0031 ZZZZ= -87.7489 XXXY= -0.0012 XXXZ= 14.6479 YYYX= 0.0035 YYYZ= -0.0016 ZZZX= 2.3625 ZZZY= 0.0037 XXYY= -127.3146 XXZZ= -90.4774 YYZZ= -68.7171 XXYZ= 0.0096 YYXZ= 4.3641 ZZXY= -0.0055 N-N= 2.203067607568D+02 E-N=-9.787263175631D+02 KE= 2.309784680853D+02 1|1|UNPC-CHWS-122|FOpt|RHF|3-21G|C6H10|HL1910|15-Mar-2013|0||# opt=mod redundant hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.395 573595,-3.667725176,1.1279553813|C,1.1171110228,-2.3210119787,1.196280 9913|H,0.0969032257,-2.0114830703,1.0499883008|C,2.0799924124,-1.34494 87871,1.2678915127|H,1.81183451,-0.3084641951,1.3276483831|H,3.0888161 755,-1.5907256904,1.5336685711|C,2.7013740738,-1.3881320824,-1.1964516 706|H,3.4918483254,-0.6648451272,-1.1541851379|H,1.7303139952,-1.01592 24899,-1.4558269423|C,2.9753021058,-2.7320708211,-1.2574257275|H,3.994 3926745,-3.0452132797,-1.1110730144|C,2.0067087807,-3.7085606285,-1.32 21669145|H,1.0007322246,-3.4600952162,-1.5963911584|H,2.273627642,-4.7 451322665,-1.3857995118|H,2.3653835351,-4.0374701605,1.3957170228|H,0. 6057167615,-4.3919192104,1.0897552141||Version=EM64W-G09RevC.01|State= 1-A|HF=-231.5936449|RMSD=8.544e-009|RMSF=6.039e-003|Dipole=-0.0011761, -0.0040577,-0.0003216|Quadrupole=1.6515631,2.0322877,-3.6838509,0.0479 557,1.1986401,-0.0266059|PG=C01 [X(C6H10)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:18:46 2013.