Entering Link 1 = C:\G09W\l1.exe PID= 1616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\nht10\Desktop\module 3\chair freeze.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; ------------ chair freeze ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.64855 -0.02299 -1.28291 H 1.25963 -0.20504 -2.14498 H -0.27446 -0.5664 -1.20556 C 1.03323 0.88089 -0.30136 C 0.28983 1.16243 0.83729 H 1.96802 1.3966 -0.43153 H 0.63165 1.87018 1.56667 H -0.65091 0.67764 1.01948 C 1.32155 -1.89283 -0.22637 H 0.98556 -2.66341 -0.892 H 2.19704 -1.33942 -0.51005 C 0.65208 -1.61813 0.95885 C 1.03381 -0.63589 1.86323 H -0.21902 -2.20445 1.19159 H 0.48184 -0.46298 2.76609 H 1.89507 -0.02032 1.68289 The following ModRedundant input section has been read: B 1 9 F B 5 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 estimate D2E/DX2 ! ! R2 R(1,3) 1.0739 estimate D2E/DX2 ! ! R3 R(1,4) 1.3887 estimate D2E/DX2 ! ! R4 R(1,9) 2.2507 Frozen ! ! R5 R(1,10) 2.6904 estimate D2E/DX2 ! ! R6 R(1,11) 2.1744 estimate D2E/DX2 ! ! R7 R(1,12) 2.7514 estimate D2E/DX2 ! ! R8 R(2,9) 2.5561 estimate D2E/DX2 ! ! R9 R(3,9) 2.2947 estimate D2E/DX2 ! ! R10 R(3,12) 2.5786 estimate D2E/DX2 ! ! R11 R(4,5) 1.3887 estimate D2E/DX2 ! ! R12 R(4,6) 1.0755 estimate D2E/DX2 ! ! R13 R(4,9) 2.7897 estimate D2E/DX2 ! ! R14 R(4,11) 2.5155 estimate D2E/DX2 ! ! R15 R(4,13) 2.6431 estimate D2E/DX2 ! ! R16 R(4,16) 2.3435 estimate D2E/DX2 ! ! R17 R(5,7) 1.0723 estimate D2E/DX2 ! ! R18 R(5,8) 1.0739 estimate D2E/DX2 ! ! R19 R(5,12) 2.8067 estimate D2E/DX2 ! ! R20 R(5,13) 2.2 Frozen ! ! R21 R(5,15) 2.5296 estimate D2E/DX2 ! ! R22 R(5,16) 2.1658 estimate D2E/DX2 ! ! R23 R(7,13) 2.5554 estimate D2E/DX2 ! ! R24 R(8,12) 2.6405 estimate D2E/DX2 ! ! R25 R(8,13) 2.2969 estimate D2E/DX2 ! ! R26 R(9,10) 1.0723 estimate D2E/DX2 ! ! R27 R(9,11) 1.0739 estimate D2E/DX2 ! ! R28 R(9,12) 1.3887 estimate D2E/DX2 ! ! R29 R(12,13) 1.3887 estimate D2E/DX2 ! ! R30 R(12,14) 1.0755 estimate D2E/DX2 ! ! R31 R(13,15) 1.0723 estimate D2E/DX2 ! ! R32 R(13,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.505 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.3943 estimate D2E/DX2 ! ! A3 A(2,1,10) 83.0386 estimate D2E/DX2 ! ! A4 A(2,1,11) 77.1222 estimate D2E/DX2 ! ! A5 A(2,1,12) 123.7733 estimate D2E/DX2 ! ! A6 A(3,1,4) 121.1007 estimate D2E/DX2 ! ! A7 A(3,1,10) 66.4578 estimate D2E/DX2 ! ! A8 A(3,1,11) 106.268 estimate D2E/DX2 ! ! A9 A(4,1,10) 120.0928 estimate D2E/DX2 ! ! A10 A(4,1,12) 78.5272 estimate D2E/DX2 ! ! A11 A(10,1,11) 42.6911 estimate D2E/DX2 ! ! A12 A(10,1,12) 46.5641 estimate D2E/DX2 ! ! A13 A(11,1,12) 50.0953 estimate D2E/DX2 ! ! A14 A(1,4,5) 124.2802 estimate D2E/DX2 ! ! A15 A(1,4,6) 117.8599 estimate D2E/DX2 ! ! A16 A(1,4,13) 101.8529 estimate D2E/DX2 ! ! A17 A(1,4,16) 116.7457 estimate D2E/DX2 ! ! A18 A(5,4,6) 117.8599 estimate D2E/DX2 ! ! A19 A(5,4,9) 103.5842 estimate D2E/DX2 ! ! A20 A(5,4,11) 119.6465 estimate D2E/DX2 ! ! A21 A(6,4,9) 112.9656 estimate D2E/DX2 ! ! A22 A(6,4,11) 90.634 estimate D2E/DX2 ! ! A23 A(6,4,13) 111.9685 estimate D2E/DX2 ! ! A24 A(6,4,16) 88.1224 estimate D2E/DX2 ! ! A25 A(9,4,13) 53.6574 estimate D2E/DX2 ! ! A26 A(9,4,16) 63.6971 estimate D2E/DX2 ! ! A27 A(11,4,13) 63.9806 estimate D2E/DX2 ! ! A28 A(11,4,16) 63.9393 estimate D2E/DX2 ! ! A29 A(4,5,7) 121.3943 estimate D2E/DX2 ! ! A30 A(4,5,8) 121.1007 estimate D2E/DX2 ! ! A31 A(4,5,12) 76.4417 estimate D2E/DX2 ! ! A32 A(4,5,15) 117.0194 estimate D2E/DX2 ! ! A33 A(7,5,8) 117.505 estimate D2E/DX2 ! ! A34 A(7,5,12) 125.6831 estimate D2E/DX2 ! ! A35 A(7,5,15) 83.1805 estimate D2E/DX2 ! ! A36 A(7,5,16) 81.8713 estimate D2E/DX2 ! ! A37 A(8,5,15) 69.3329 estimate D2E/DX2 ! ! A38 A(8,5,16) 109.6647 estimate D2E/DX2 ! ! A39 A(12,5,15) 47.2045 estimate D2E/DX2 ! ! A40 A(12,5,16) 49.1874 estimate D2E/DX2 ! ! A41 A(15,5,16) 45.1828 estimate D2E/DX2 ! ! A42 A(2,9,3) 44.041 estimate D2E/DX2 ! ! A43 A(2,9,4) 47.2182 estimate D2E/DX2 ! ! A44 A(2,9,10) 90.0562 estimate D2E/DX2 ! ! A45 A(2,9,11) 58.7479 estimate D2E/DX2 ! ! A46 A(2,9,12) 119.8903 estimate D2E/DX2 ! ! A47 A(3,9,4) 48.8447 estimate D2E/DX2 ! ! A48 A(3,9,10) 86.134 estimate D2E/DX2 ! ! A49 A(3,9,11) 98.9995 estimate D2E/DX2 ! ! A50 A(4,9,10) 131.7183 estimate D2E/DX2 ! ! A51 A(4,9,12) 77.0811 estimate D2E/DX2 ! ! A52 A(10,9,11) 117.505 estimate D2E/DX2 ! ! A53 A(10,9,12) 121.3943 estimate D2E/DX2 ! ! A54 A(11,9,12) 121.1007 estimate D2E/DX2 ! ! A55 A(1,12,5) 52.4235 estimate D2E/DX2 ! ! A56 A(1,12,8) 60.9218 estimate D2E/DX2 ! ! A57 A(1,12,13) 96.9441 estimate D2E/DX2 ! ! A58 A(1,12,14) 119.4281 estimate D2E/DX2 ! ! A59 A(3,12,5) 60.8697 estimate D2E/DX2 ! ! A60 A(3,12,8) 59.1589 estimate D2E/DX2 ! ! A61 A(3,12,13) 110.911 estimate D2E/DX2 ! ! A62 A(3,12,14) 96.4859 estimate D2E/DX2 ! ! A63 A(5,12,9) 102.7814 estimate D2E/DX2 ! ! A64 A(5,12,14) 116.4176 estimate D2E/DX2 ! ! A65 A(8,12,9) 115.4353 estimate D2E/DX2 ! ! A66 A(8,12,14) 93.9759 estimate D2E/DX2 ! ! A67 A(9,12,13) 124.2802 estimate D2E/DX2 ! ! A68 A(9,12,14) 117.8599 estimate D2E/DX2 ! ! A69 A(13,12,14) 117.8599 estimate D2E/DX2 ! ! A70 A(4,13,7) 48.8632 estimate D2E/DX2 ! ! A71 A(4,13,8) 51.0102 estimate D2E/DX2 ! ! A72 A(4,13,12) 82.6748 estimate D2E/DX2 ! ! A73 A(4,13,15) 126.65 estimate D2E/DX2 ! ! A74 A(7,13,8) 44.0356 estimate D2E/DX2 ! ! A75 A(7,13,12) 125.0876 estimate D2E/DX2 ! ! A76 A(7,13,15) 81.8689 estimate D2E/DX2 ! ! A77 A(7,13,16) 62.908 estimate D2E/DX2 ! ! A78 A(8,13,15) 80.7648 estimate D2E/DX2 ! ! A79 A(8,13,16) 101.4648 estimate D2E/DX2 ! ! A80 A(12,13,15) 121.3943 estimate D2E/DX2 ! ! A81 A(12,13,16) 121.1007 estimate D2E/DX2 ! ! A82 A(15,13,16) 117.505 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -122.9083 estimate D2E/DX2 ! ! D4 D(2,1,4,16) -102.9955 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D7 D(3,1,4,13) 57.0917 estimate D2E/DX2 ! ! D8 D(3,1,4,16) 77.0045 estimate D2E/DX2 ! ! D9 D(10,1,4,5) -79.0734 estimate D2E/DX2 ! ! D10 D(10,1,4,6) 100.9266 estimate D2E/DX2 ! ! D11 D(10,1,4,13) -21.9817 estimate D2E/DX2 ! ! D12 D(10,1,4,16) -2.069 estimate D2E/DX2 ! ! D13 D(12,1,4,5) -57.2708 estimate D2E/DX2 ! ! D14 D(12,1,4,6) 122.7292 estimate D2E/DX2 ! ! D15 D(12,1,4,13) -0.1791 estimate D2E/DX2 ! ! D16 D(12,1,4,16) 19.7336 estimate D2E/DX2 ! ! D17 D(2,1,12,5) 145.9652 estimate D2E/DX2 ! ! D18 D(2,1,12,8) 170.978 estimate D2E/DX2 ! ! D19 D(2,1,12,13) 120.583 estimate D2E/DX2 ! ! D20 D(2,1,12,14) -111.8846 estimate D2E/DX2 ! ! D21 D(4,1,12,5) 25.7183 estimate D2E/DX2 ! ! D22 D(4,1,12,8) 50.7311 estimate D2E/DX2 ! ! D23 D(4,1,12,13) 0.3361 estimate D2E/DX2 ! ! D24 D(4,1,12,14) 127.8685 estimate D2E/DX2 ! ! D25 D(10,1,12,5) 179.4521 estimate D2E/DX2 ! ! D26 D(10,1,12,8) -155.5351 estimate D2E/DX2 ! ! D27 D(10,1,12,13) 154.0699 estimate D2E/DX2 ! ! D28 D(10,1,12,14) -78.3977 estimate D2E/DX2 ! ! D29 D(11,1,12,5) 121.303 estimate D2E/DX2 ! ! D30 D(11,1,12,8) 146.3159 estimate D2E/DX2 ! ! D31 D(11,1,12,13) 95.9209 estimate D2E/DX2 ! ! D32 D(11,1,12,14) -136.5468 estimate D2E/DX2 ! ! D33 D(1,3,9,12) 111.5739 estimate D2E/DX2 ! ! D34 D(1,4,5,7) -180.0 estimate D2E/DX2 ! ! D35 D(1,4,5,8) 0.0 estimate D2E/DX2 ! ! D36 D(1,4,5,12) 56.2368 estimate D2E/DX2 ! ! D37 D(1,4,5,15) 81.08 estimate D2E/DX2 ! ! D38 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D39 D(6,4,5,8) 180.0 estimate D2E/DX2 ! ! D40 D(6,4,5,12) -123.7632 estimate D2E/DX2 ! ! D41 D(6,4,5,15) -98.92 estimate D2E/DX2 ! ! D42 D(9,4,5,7) 125.5741 estimate D2E/DX2 ! ! D43 D(9,4,5,8) -54.4259 estimate D2E/DX2 ! ! D44 D(9,4,5,12) 1.8109 estimate D2E/DX2 ! ! D45 D(9,4,5,15) 26.654 estimate D2E/DX2 ! ! D46 D(11,4,5,7) 108.3755 estimate D2E/DX2 ! ! D47 D(11,4,5,8) -71.6245 estimate D2E/DX2 ! ! D48 D(11,4,5,12) -15.3877 estimate D2E/DX2 ! ! D49 D(11,4,5,15) 9.4554 estimate D2E/DX2 ! ! D50 D(5,4,9,2) 151.7005 estimate D2E/DX2 ! ! D51 D(5,4,9,3) 91.1691 estimate D2E/DX2 ! ! D52 D(5,4,9,10) 117.1127 estimate D2E/DX2 ! ! D53 D(5,4,9,12) -3.6522 estimate D2E/DX2 ! ! D54 D(6,4,9,2) -79.651 estimate D2E/DX2 ! ! D55 D(6,4,9,3) -140.1824 estimate D2E/DX2 ! ! D56 D(6,4,9,10) -114.2388 estimate D2E/DX2 ! ! D57 D(6,4,9,12) 124.9963 estimate D2E/DX2 ! ! D58 D(13,4,9,2) 179.2419 estimate D2E/DX2 ! ! D59 D(13,4,9,3) 118.7105 estimate D2E/DX2 ! ! D60 D(13,4,9,10) 144.6541 estimate D2E/DX2 ! ! D61 D(13,4,9,12) 23.8892 estimate D2E/DX2 ! ! D62 D(16,4,9,2) -155.2232 estimate D2E/DX2 ! ! D63 D(16,4,9,3) 144.2454 estimate D2E/DX2 ! ! D64 D(16,4,9,10) 170.189 estimate D2E/DX2 ! ! D65 D(16,4,9,12) 49.4241 estimate D2E/DX2 ! ! D66 D(9,4,11,1) 66.3 estimate D2E/DX2 ! ! D67 D(1,4,13,7) -151.5107 estimate D2E/DX2 ! ! D68 D(1,4,13,8) -92.9111 estimate D2E/DX2 ! ! D69 D(1,4,13,12) 0.3506 estimate D2E/DX2 ! ! D70 D(1,4,13,15) -123.6354 estimate D2E/DX2 ! ! D71 D(6,4,13,7) 81.6525 estimate D2E/DX2 ! ! D72 D(6,4,13,8) 140.252 estimate D2E/DX2 ! ! D73 D(6,4,13,12) -126.4862 estimate D2E/DX2 ! ! D74 D(6,4,13,15) 109.5278 estimate D2E/DX2 ! ! D75 D(9,4,13,7) -175.3124 estimate D2E/DX2 ! ! D76 D(9,4,13,8) -116.7129 estimate D2E/DX2 ! ! D77 D(9,4,13,12) -23.4511 estimate D2E/DX2 ! ! D78 D(9,4,13,15) -147.4372 estimate D2E/DX2 ! ! D79 D(11,4,13,7) 161.0709 estimate D2E/DX2 ! ! D80 D(11,4,13,8) -140.3296 estimate D2E/DX2 ! ! D81 D(11,4,13,12) -47.0678 estimate D2E/DX2 ! ! D82 D(11,4,13,15) -171.0539 estimate D2E/DX2 ! ! D83 D(4,5,12,1) -25.9424 estimate D2E/DX2 ! ! D84 D(4,5,12,3) -51.612 estimate D2E/DX2 ! ! D85 D(4,5,12,9) -3.6277 estimate D2E/DX2 ! ! D86 D(4,5,12,14) -134.0003 estimate D2E/DX2 ! ! D87 D(7,5,12,1) -145.0556 estimate D2E/DX2 ! ! D88 D(7,5,12,3) -170.7252 estimate D2E/DX2 ! ! D89 D(7,5,12,9) -122.7409 estimate D2E/DX2 ! ! D90 D(7,5,12,14) 106.8865 estimate D2E/DX2 ! ! D91 D(15,5,12,1) -175.274 estimate D2E/DX2 ! ! D92 D(15,5,12,3) 159.0564 estimate D2E/DX2 ! ! D93 D(15,5,12,9) -152.9593 estimate D2E/DX2 ! ! D94 D(15,5,12,14) 76.6681 estimate D2E/DX2 ! ! D95 D(16,5,12,1) -113.2836 estimate D2E/DX2 ! ! D96 D(16,5,12,3) -138.9532 estimate D2E/DX2 ! ! D97 D(16,5,12,9) -90.9689 estimate D2E/DX2 ! ! D98 D(16,5,12,14) 138.6585 estimate D2E/DX2 ! ! D99 D(13,5,16,4) 115.3322 estimate D2E/DX2 ! ! D100 D(5,8,12,13) 57.1397 estimate D2E/DX2 ! ! D101 D(2,9,12,5) -18.8731 estimate D2E/DX2 ! ! D102 D(2,9,12,8) 0.8472 estimate D2E/DX2 ! ! D103 D(2,9,12,13) -69.3838 estimate D2E/DX2 ! ! D104 D(2,9,12,14) 110.6162 estimate D2E/DX2 ! ! D105 D(4,9,12,5) 1.8002 estimate D2E/DX2 ! ! D106 D(4,9,12,8) 21.5205 estimate D2E/DX2 ! ! D107 D(4,9,12,13) -48.7105 estimate D2E/DX2 ! ! D108 D(4,9,12,14) 131.2895 estimate D2E/DX2 ! ! D109 D(10,9,12,5) -129.4893 estimate D2E/DX2 ! ! D110 D(10,9,12,8) -109.7691 estimate D2E/DX2 ! ! D111 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D112 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D113 D(11,9,12,5) 50.5107 estimate D2E/DX2 ! ! D114 D(11,9,12,8) 70.2309 estimate D2E/DX2 ! ! D115 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D116 D(11,9,12,14) 180.0 estimate D2E/DX2 ! ! D117 D(1,12,13,4) -0.1745 estimate D2E/DX2 ! ! D118 D(1,12,13,7) 25.5516 estimate D2E/DX2 ! ! D119 D(1,12,13,15) 128.6257 estimate D2E/DX2 ! ! D120 D(1,12,13,16) -51.3743 estimate D2E/DX2 ! ! D121 D(3,12,13,4) -19.0002 estimate D2E/DX2 ! ! D122 D(3,12,13,7) 6.7258 estimate D2E/DX2 ! ! D123 D(3,12,13,15) 109.7999 estimate D2E/DX2 ! ! D124 D(3,12,13,16) -70.2001 estimate D2E/DX2 ! ! D125 D(9,12,13,4) 51.1998 estimate D2E/DX2 ! ! D126 D(9,12,13,7) 76.9259 estimate D2E/DX2 ! ! D127 D(9,12,13,15) 180.0 estimate D2E/DX2 ! ! D128 D(9,12,13,16) 0.0 estimate D2E/DX2 ! ! D129 D(14,12,13,4) -128.8002 estimate D2E/DX2 ! ! D130 D(14,12,13,7) -103.0741 estimate D2E/DX2 ! ! D131 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D132 D(14,12,13,16) 180.0 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 0.648553 -0.022992 -1.282910 2 1 0 1.259625 -0.205044 -2.144983 3 1 0 -0.274455 -0.566401 -1.205558 4 6 0 1.033226 0.880887 -0.301356 5 6 0 0.289834 1.162433 0.837292 6 1 0 1.968021 1.396596 -0.431535 7 1 0 0.631647 1.870175 1.566667 8 1 0 -0.650913 0.677642 1.019485 9 6 0 1.321549 -1.892835 -0.226375 10 1 0 0.985562 -2.663407 -0.891998 11 1 0 2.197043 -1.339424 -0.510046 12 6 0 0.652079 -1.618130 0.958854 13 6 0 1.033808 -0.635886 1.863231 14 1 0 -0.219018 -2.204447 1.191587 15 1 0 0.481840 -0.462977 2.766091 16 1 0 1.895074 -0.020321 1.682888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 1.388675 2.151619 2.149943 0.000000 5 C 2.455436 3.421177 2.735054 1.388675 0.000000 6 H 2.116852 2.450098 3.079150 1.075520 2.116852 7 H 3.421177 4.298516 3.800415 2.151619 1.072251 8 H 2.735054 3.800415 2.576854 2.149943 1.073881 9 C 2.250667 2.556077 2.294658 2.789675 3.395656 10 H 2.690386 2.772838 2.466455 3.593487 4.255764 11 H 2.174427 2.199680 2.681344 2.515513 3.422288 12 C 2.751360 3.464062 2.578619 2.824622 2.806694 13 C 3.228353 4.037623 3.336742 2.643111 2.200000 14 H 3.410947 4.161334 2.903889 3.649148 3.423498 15 H 4.076247 4.978969 4.044338 3.393999 2.529642 16 H 3.217107 3.884651 3.653516 2.343540 2.165811 6 7 8 9 10 6 H 0.000000 7 H 2.450098 0.000000 8 H 3.079150 1.834803 0.000000 9 C 3.358627 4.225069 3.471328 0.000000 10 H 4.202485 5.169492 4.182633 1.072251 0.000000 11 H 2.746712 4.130947 3.810364 1.073881 1.834803 12 C 3.571198 3.540921 2.640461 1.388675 2.151619 13 C 3.204635 2.555391 2.296856 2.455436 3.421177 14 H 4.514994 4.179337 2.919347 2.116852 2.450098 15 H 3.986422 2.627672 2.373768 3.421177 4.298516 16 H 2.546323 2.276781 2.722004 2.735054 3.800415 11 12 13 14 15 11 H 0.000000 12 C 2.149943 0.000000 13 C 2.735054 1.388675 0.000000 14 H 3.079150 1.075520 2.116852 0.000000 15 H 3.800415 2.151619 1.072251 2.450098 0.000000 16 H 2.576854 2.149943 1.073881 3.079150 1.834803 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 0.483733 1.534756 0.285267 2 1 0 0.310800 2.465013 -0.219153 3 1 0 0.039501 1.406053 1.254449 4 6 0 1.252787 0.531861 -0.290212 5 6 0 1.514949 -0.693524 0.308219 6 1 0 1.672834 0.716232 -1.262997 7 1 0 2.116058 -1.435842 -0.178972 8 1 0 1.121709 -0.932413 1.278537 9 6 0 -1.531985 0.694102 -0.258499 10 1 0 -2.201420 1.378458 0.224445 11 1 0 -1.054976 1.021982 -1.163032 12 6 0 -1.288647 -0.569565 0.263373 13 6 0 -0.435046 -1.502054 -0.311298 14 1 0 -1.794356 -0.844003 1.172046 15 1 0 -0.281105 -2.466159 0.132016 16 1 0 0.096206 -1.282772 -1.218441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5307464 3.7851306 2.3516279 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 228.9715439283 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) = -231.571967940 A.U. after 14 cycles Convg = 0.1509D-08 -V/T = 2.0019 ********************************************************************** 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 -- -11.17658 -11.17108 -11.16841 -11.16822 -11.16043 Alpha occ. eigenvalues -- -11.15860 -1.09519 -1.03317 -0.95219 -0.87450 Alpha occ. eigenvalues -- -0.76836 -0.74852 -0.65856 -0.64222 -0.61366 Alpha occ. eigenvalues -- -0.58442 -0.54081 -0.52299 -0.51165 -0.50087 Alpha occ. eigenvalues -- -0.46103 -0.31286 -0.26928 Alpha virt. eigenvalues -- 0.12548 0.17950 0.27164 0.28330 0.29228 Alpha virt. eigenvalues -- 0.29806 0.32465 0.35693 0.36924 0.37360 Alpha virt. eigenvalues -- 0.38624 0.39398 0.41497 0.53053 0.55240 Alpha virt. eigenvalues -- 0.58441 0.59238 0.86633 0.90311 0.92342 Alpha virt. eigenvalues -- 0.93279 0.98853 1.01523 1.02169 1.05923 Alpha virt. eigenvalues -- 1.06442 1.07313 1.11950 1.16739 1.19248 Alpha virt. eigenvalues -- 1.21459 1.28655 1.30779 1.32207 1.34236 Alpha virt. eigenvalues -- 1.36691 1.37408 1.40865 1.42086 1.42950 Alpha virt. eigenvalues -- 1.48594 1.55801 1.63755 1.64550 1.72565 Alpha virt. eigenvalues -- 1.73866 1.83046 2.02955 2.19402 2.25868 Alpha virt. eigenvalues -- 2.59673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357110 0.393211 0.400910 0.455478 -0.092452 -0.037885 2 H 0.393211 0.460479 -0.020160 -0.047686 0.002336 -0.001260 3 H 0.400910 -0.020160 0.444754 -0.049852 0.001527 0.001794 4 C 0.455478 -0.047686 -0.049852 5.319868 0.431173 0.403933 5 C -0.092452 0.002336 0.001527 0.431173 5.364303 -0.039841 6 H -0.037885 -0.001260 0.001794 0.403933 -0.039841 0.452793 7 H 0.002313 -0.000045 0.000003 -0.047404 0.391668 -0.001171 8 H 0.001558 0.000001 0.001323 -0.048752 0.398143 0.001794 9 C 0.035227 -0.005775 -0.013227 -0.034499 -0.010182 0.000259 10 H -0.001780 -0.000081 -0.000589 0.000796 0.000026 -0.000005 11 H -0.019170 -0.001535 0.000942 -0.008645 0.000260 0.000446 12 C -0.037241 0.000878 -0.006193 -0.041251 -0.032036 0.000248 13 C -0.016666 0.000124 0.000487 -0.053995 0.053473 0.000123 14 H 0.000258 -0.000008 0.000259 0.000069 0.000106 0.000002 15 H 0.000125 0.000000 -0.000001 0.001148 -0.004862 -0.000009 16 H 0.000542 -0.000005 0.000049 -0.014177 -0.025277 0.000603 7 8 9 10 11 12 1 C 0.002313 0.001558 0.035227 -0.001780 -0.019170 -0.037241 2 H -0.000045 0.000001 -0.005775 -0.000081 -0.001535 0.000878 3 H 0.000003 0.001323 -0.013227 -0.000589 0.000942 -0.006193 4 C -0.047404 -0.048752 -0.034499 0.000796 -0.008645 -0.041251 5 C 0.391668 0.398143 -0.010182 0.000026 0.000260 -0.032036 6 H -0.001171 0.001794 0.000259 -0.000005 0.000446 0.000248 7 H 0.456048 -0.019779 0.000043 0.000000 -0.000002 0.000874 8 H -0.019779 0.440923 0.000342 0.000002 0.000027 -0.004734 9 C 0.000043 0.000342 5.340771 0.391634 0.403785 0.449577 10 H 0.000000 0.000002 0.391634 0.458633 -0.020813 -0.046679 11 H -0.000002 0.000027 0.403785 -0.020813 0.449828 -0.049927 12 C 0.000874 -0.004734 0.449577 -0.046679 -0.049927 5.284938 13 C -0.005978 -0.014699 -0.091184 0.002290 0.001773 0.433178 14 H -0.000006 0.000361 -0.038274 -0.001300 0.001781 0.404701 15 H -0.000219 -0.000966 0.002310 -0.000043 0.000002 -0.046355 16 H -0.000960 0.001449 0.001732 0.000006 0.001308 -0.050109 13 14 15 16 1 C -0.016666 0.000258 0.000125 0.000542 2 H 0.000124 -0.000008 0.000000 -0.000005 3 H 0.000487 0.000259 -0.000001 0.000049 4 C -0.053995 0.000069 0.001148 -0.014177 5 C 0.053473 0.000106 -0.004862 -0.025277 6 H 0.000123 0.000002 -0.000009 0.000603 7 H -0.005978 -0.000006 -0.000219 -0.000960 8 H -0.014699 0.000361 -0.000966 0.001449 9 C -0.091184 -0.038274 0.002310 0.001732 10 H 0.002290 -0.001300 -0.000043 0.000006 11 H 0.001773 0.001781 0.000002 0.001308 12 C 0.433178 0.404701 -0.046355 -0.050109 13 C 5.374897 -0.038713 0.391973 0.406102 14 H -0.038713 0.452759 -0.001279 0.001807 15 H 0.391973 -0.001279 0.457076 -0.020405 16 H 0.406102 0.001807 -0.020405 0.455767 Mulliken atomic charges: 1 1 C -0.441538 2 H 0.219526 3 H 0.237975 4 C -0.266203 5 C -0.438364 6 H 0.218177 7 H 0.224614 8 H 0.243009 9 C -0.432539 10 H 0.217904 11 H 0.239939 12 C -0.259871 13 C -0.443185 14 H 0.217480 15 H 0.221507 16 H 0.241568 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015964 4 C -0.048026 5 C 0.029260 9 C 0.025303 12 C -0.042391 13 C 0.019890 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 586.9858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0821 Y= -0.0588 Z= 0.0682 Tot= 0.1218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0261 YY= -37.1205 ZZ= -38.0339 XY= -4.0921 XZ= -3.9645 YZ= -2.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6326 YY= 2.2730 ZZ= 1.3596 XY= -4.0921 XZ= -3.9645 YZ= -2.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2549 YYY= -0.2929 ZZZ= 0.5485 XYY= -0.2264 XXY= -0.7676 XXZ= 0.6849 XZZ= 0.7745 YZZ= 0.3862 YYZ= 0.1949 XYZ= 0.2528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -409.0550 YYYY= -319.0527 ZZZZ= -88.4801 XXXY= -20.1702 XXXZ= -20.8489 YYYX= -14.6794 YYYZ= -10.7841 ZZZX= -7.9272 ZZZY= -4.1423 XXYY= -121.2042 XXZZ= -80.2184 YYZZ= -71.1199 XXYZ= -2.1431 YYXZ= -6.9965 ZZXY= -1.8934 N-N= 2.289715439283D+02 E-N=-9.960344396152D+02 KE= 2.311346147569D+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 0.005233434 -0.009041460 0.028271913 2 1 -0.003787809 0.005304996 -0.003129969 3 1 -0.006123226 0.017541903 -0.012054116 4 6 -0.029164154 0.027017858 -0.034242139 5 6 0.010527334 -0.039350548 0.003451174 6 1 0.001385116 -0.000674011 0.000791967 7 1 -0.003077403 0.004084883 -0.002996058 8 1 -0.007474047 0.018651236 -0.010682725 9 6 -0.011722131 0.032006593 0.006820242 10 1 0.001043751 -0.001091887 0.000841591 11 1 0.010780874 -0.023055746 0.013106425 12 6 0.026320717 -0.025228943 0.011161899 13 6 -0.009320905 0.022214138 -0.022839364 14 1 -0.001375369 0.000912455 -0.000810367 15 1 0.004856942 -0.005400432 0.003844779 16 1 0.011896876 -0.023891036 0.018464747 ------------------------------------------------------------------- Cartesian Forces: Max 0.039350548 RMS 0.015904928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013196802 RMS 0.002801536 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 --- 0.01820 0.01952 0.02316 0.02658 0.03292 Eigenvalues --- 0.03871 0.03936 0.04085 0.04201 0.04291 Eigenvalues --- 0.04322 0.04637 0.04825 0.04980 0.05126 Eigenvalues --- 0.05611 0.05744 0.06089 0.06311 0.06343 Eigenvalues --- 0.06434 0.09001 0.09017 0.09339 0.10230 Eigenvalues --- 0.11232 0.25178 0.26514 0.26637 0.27090 Eigenvalues --- 0.27713 0.28702 0.29005 0.29827 0.30971 Eigenvalues --- 0.31529 0.31760 0.32751 0.36541 0.36541 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.86149537D-02 EMin= 1.82017635D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.01263657 RMS(Int)= 0.00037648 Iteration 2 RMS(Cart)= 0.00017711 RMS(Int)= 0.00029160 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00029160 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00003360 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00003620 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00004142 Iteration 4 RMS(Cart)= 0.00000440 RMS(Int)= 0.00004697 Iteration 5 RMS(Cart)= 0.00000352 RMS(Int)= 0.00005200 Iteration 6 RMS(Cart)= 0.00000281 RMS(Int)= 0.00005629 Iteration 7 RMS(Cart)= 0.00000224 RMS(Int)= 0.00005986 Iteration 8 RMS(Cart)= 0.00000179 RMS(Int)= 0.00006279 Iteration 9 RMS(Cart)= 0.00000143 RMS(Int)= 0.00006516 Iteration 10 RMS(Cart)= 0.00000114 RMS(Int)= 0.00006708 Iteration 11 RMS(Cart)= 0.00000091 RMS(Int)= 0.00006863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 -0.00126 0.00000 -0.00038 -0.00024 2.02602 R2 2.02934 -0.00487 0.00000 -0.01273 -0.01235 2.01700 R3 2.62422 -0.01320 0.00000 -0.02916 -0.02917 2.59504 R4 4.25314 0.00038 0.00000 0.00000 0.00003 4.25318 R5 5.08409 0.00079 0.00000 0.00403 0.00398 5.08808 R6 4.10907 0.00727 0.00000 0.08651 0.08583 4.19490 R7 5.19932 -0.00301 0.00000 0.01590 0.01568 5.21500 R8 4.83029 0.00281 0.00000 0.02644 0.02633 4.85661 R9 4.33628 0.00459 0.00000 0.06458 0.06434 4.40062 R10 4.87288 0.00361 0.00000 0.09304 0.09261 4.96550 R11 2.62422 -0.00756 0.00000 -0.01499 -0.01497 2.60924 R12 2.03244 0.00078 0.00000 0.00151 0.00151 2.03395 R13 5.27172 -0.00590 0.00000 -0.00582 -0.00599 5.26574 R14 4.75363 0.00345 0.00000 0.08838 0.08797 4.84160 R15 4.99476 -0.00029 0.00000 0.03435 0.03401 5.02877 R16 4.42865 0.00914 0.00000 0.14044 0.13992 4.56857 R17 2.02626 0.00061 0.00000 0.00192 0.00205 2.02832 R18 2.02934 -0.00507 0.00000 -0.01120 -0.01064 2.01870 R19 5.30388 -0.00539 0.00000 -0.01186 -0.01200 5.29189 R20 4.15740 -0.00148 0.00000 0.00000 0.00004 4.15743 R21 4.78033 0.00222 0.00000 0.03061 0.03058 4.81091 R22 4.09279 0.00610 0.00000 0.09229 0.09185 4.18463 R23 4.82899 0.00007 0.00000 0.01445 0.01432 4.84331 R24 4.98975 0.00260 0.00000 0.06985 0.06942 5.05917 R25 4.34043 0.00393 0.00000 0.06836 0.06787 4.40830 R26 2.02626 -0.00005 0.00000 0.00152 0.00163 2.02789 R27 2.02934 -0.00589 0.00000 -0.01315 -0.01240 2.01694 R28 2.62422 -0.01182 0.00000 -0.02330 -0.02325 2.60097 R29 2.62422 -0.00544 0.00000 -0.01213 -0.01201 2.61221 R30 2.03244 0.00044 0.00000 0.00085 0.00085 2.03329 R31 2.02626 -0.00045 0.00000 -0.00027 -0.00019 2.02608 R32 2.02934 -0.00634 0.00000 -0.01517 -0.01444 2.01490 A1 2.05085 -0.00123 0.00000 -0.00742 -0.00827 2.04258 A2 2.11873 -0.00166 0.00000 -0.00572 -0.00596 2.11277 A3 1.44930 0.00183 0.00000 0.01606 0.01604 1.46534 A4 1.34604 0.00180 0.00000 0.01165 0.01183 1.35787 A5 2.16025 -0.00056 0.00000 0.00714 0.00709 2.16734 A6 2.11361 0.00290 0.00000 0.01314 0.01251 2.12612 A7 1.15991 0.00200 0.00000 0.02694 0.02716 1.18707 A8 1.85473 0.00078 0.00000 0.02570 0.02555 1.88028 A9 2.09602 0.00072 0.00000 0.00524 0.00520 2.10122 A10 1.37056 0.00314 0.00000 0.00946 0.00942 1.37998 A11 0.74510 -0.00203 0.00000 -0.00865 -0.00869 0.73641 A12 0.81270 -0.00258 0.00000 -0.00767 -0.00764 0.80506 A13 0.87433 -0.00262 0.00000 -0.00883 -0.00899 0.86534 A14 2.16910 -0.00248 0.00000 -0.00292 -0.00306 2.16604 A15 2.05704 0.00113 0.00000 0.00137 0.00131 2.05835 A16 1.77767 -0.00178 0.00000 -0.00692 -0.00686 1.77081 A17 2.03760 -0.00288 0.00000 -0.01512 -0.01499 2.02261 A18 2.05704 0.00136 0.00000 0.00155 0.00140 2.05844 A19 1.80789 -0.00396 0.00000 -0.01895 -0.01893 1.78895 A20 2.08823 -0.00480 0.00000 -0.02630 -0.02624 2.06198 A21 1.97162 0.00015 0.00000 -0.00227 -0.00249 1.96913 A22 1.58186 0.00075 0.00000 -0.00179 -0.00169 1.58017 A23 1.95422 -0.00029 0.00000 -0.00503 -0.00522 1.94900 A24 1.53803 0.00093 0.00000 -0.00048 -0.00033 1.53770 A25 0.93650 -0.00336 0.00000 -0.00965 -0.00960 0.92690 A26 1.11172 -0.00435 0.00000 -0.01596 -0.01584 1.09589 A27 1.11667 -0.00419 0.00000 -0.01593 -0.01578 1.10089 A28 1.11595 -0.00488 0.00000 -0.02240 -0.02184 1.09411 A29 2.11873 -0.00142 0.00000 -0.00516 -0.00553 2.11320 A30 2.11361 0.00332 0.00000 0.01613 0.01500 2.12861 A31 1.33416 0.00315 0.00000 0.01705 0.01706 1.35122 A32 2.04237 0.00196 0.00000 0.01579 0.01576 2.05813 A33 2.05085 -0.00190 0.00000 -0.01096 -0.01181 2.03904 A34 2.19358 0.00009 0.00000 0.00659 0.00651 2.20009 A35 1.45177 0.00078 0.00000 0.01024 0.01023 1.46200 A36 1.42892 0.00093 0.00000 0.00270 0.00304 1.43196 A37 1.21009 0.00281 0.00000 0.03121 0.03128 1.24136 A38 1.91401 0.00167 0.00000 0.02762 0.02721 1.94122 A39 0.82387 -0.00098 0.00000 -0.00377 -0.00379 0.82008 A40 0.85848 -0.00140 0.00000 -0.00364 -0.00391 0.85458 A41 0.78859 -0.00223 0.00000 -0.01516 -0.01516 0.77343 A42 0.76866 -0.00216 0.00000 -0.01147 -0.01146 0.75720 A43 0.82411 -0.00279 0.00000 -0.00835 -0.00834 0.81577 A44 1.57178 0.00074 0.00000 0.00535 0.00531 1.57709 A45 1.02534 0.00314 0.00000 0.03633 0.03657 1.06191 A46 2.09248 0.00110 0.00000 0.01057 0.01056 2.10304 A47 0.85250 -0.00241 0.00000 -0.00768 -0.00782 0.84468 A48 1.50332 0.00035 0.00000 -0.00021 -0.00010 1.50322 A49 1.72787 0.00222 0.00000 0.03509 0.03485 1.76271 A50 2.29892 -0.00195 0.00000 -0.00433 -0.00440 2.29452 A51 1.34532 0.00383 0.00000 0.01598 0.01601 1.36133 A52 2.05085 -0.00185 0.00000 -0.01304 -0.01363 2.03722 A53 2.11873 -0.00216 0.00000 -0.00738 -0.00754 2.11119 A54 2.11361 0.00401 0.00000 0.02042 0.01927 2.13288 A55 0.91496 -0.00375 0.00000 -0.00932 -0.00931 0.90565 A56 1.06329 -0.00382 0.00000 -0.01293 -0.01286 1.05043 A57 1.69199 -0.00283 0.00000 -0.00395 -0.00390 1.68810 A58 2.08441 -0.00010 0.00000 -0.00725 -0.00739 2.07702 A59 1.06238 -0.00422 0.00000 -0.01390 -0.01378 1.04860 A60 1.03252 -0.00407 0.00000 -0.01646 -0.01610 1.01641 A61 1.93576 -0.00336 0.00000 -0.01023 -0.01007 1.92569 A62 1.68400 0.00071 0.00000 -0.00274 -0.00274 1.68125 A63 1.79387 -0.00299 0.00000 -0.01391 -0.01397 1.77990 A64 2.03187 -0.00011 0.00000 -0.00451 -0.00467 2.02721 A65 2.01473 -0.00310 0.00000 -0.01890 -0.01886 1.99586 A66 1.64019 0.00055 0.00000 -0.00244 -0.00243 1.63776 A67 2.16910 -0.00256 0.00000 -0.00150 -0.00168 2.16742 A68 2.05704 0.00148 0.00000 0.00149 0.00147 2.05852 A69 2.05704 0.00107 0.00000 0.00001 -0.00001 2.05704 A70 0.85282 -0.00175 0.00000 -0.00863 -0.00861 0.84421 A71 0.89030 -0.00201 0.00000 -0.01063 -0.01067 0.87962 A72 1.44295 0.00147 0.00000 0.00142 0.00133 1.44428 A73 2.21046 0.00037 0.00000 0.00932 0.00933 2.21979 A74 0.76857 -0.00163 0.00000 -0.01040 -0.01040 0.75816 A75 2.18319 -0.00020 0.00000 -0.00344 -0.00353 2.17966 A76 1.42888 0.00194 0.00000 0.01807 0.01815 1.44703 A77 1.09795 0.00348 0.00000 0.03636 0.03691 1.13486 A78 1.40961 0.00203 0.00000 0.01495 0.01501 1.42463 A79 1.77090 0.00284 0.00000 0.03918 0.03914 1.81004 A80 2.11873 -0.00115 0.00000 -0.00286 -0.00308 2.11565 A81 2.11361 0.00176 0.00000 0.01376 0.01300 2.12660 A82 2.05085 -0.00062 0.00000 -0.01091 -0.01223 2.03861 D1 3.14159 0.00035 0.00000 0.00515 0.00525 -3.13634 D2 0.00000 -0.00215 0.00000 -0.02379 -0.02378 -0.02378 D3 -2.14515 -0.00108 0.00000 -0.01288 -0.01269 -2.15784 D4 -1.79761 -0.00218 0.00000 -0.01408 -0.01437 -1.81198 D5 0.00000 0.00646 0.00000 0.06973 0.07011 0.07011 D6 3.14159 0.00396 0.00000 0.04079 0.04108 -3.10051 D7 0.99644 0.00503 0.00000 0.05170 0.05217 1.04861 D8 1.34398 0.00393 0.00000 0.05050 0.05050 1.39448 D9 -1.38009 0.00221 0.00000 0.02693 0.02682 -1.35327 D10 1.76150 -0.00029 0.00000 -0.00201 -0.00221 1.75929 D11 -0.38365 0.00077 0.00000 0.00890 0.00888 -0.37477 D12 -0.03611 -0.00032 0.00000 0.00770 0.00721 -0.02890 D13 -0.99956 0.00131 0.00000 0.01834 0.01828 -0.98129 D14 2.14203 -0.00119 0.00000 -0.01060 -0.01076 2.13127 D15 -0.00313 -0.00012 0.00000 0.00031 0.00034 -0.00279 D16 0.34442 -0.00122 0.00000 -0.00088 -0.00134 0.34308 D17 2.54757 0.00086 0.00000 -0.00257 -0.00277 2.54480 D18 2.98413 0.00113 0.00000 -0.00023 -0.00067 2.98346 D19 2.10457 0.00020 0.00000 -0.00014 -0.00040 2.10417 D20 -1.95276 -0.00076 0.00000 -0.00756 -0.00777 -1.96052 D21 0.44887 0.00090 0.00000 -0.00294 -0.00294 0.44593 D22 0.88542 0.00117 0.00000 -0.00060 -0.00084 0.88458 D23 0.00587 0.00024 0.00000 -0.00051 -0.00057 0.00530 D24 2.23173 -0.00071 0.00000 -0.00794 -0.00794 2.22379 D25 3.13203 0.00101 0.00000 0.00556 0.00554 3.13757 D26 -2.71460 0.00128 0.00000 0.00790 0.00764 -2.70696 D27 2.68903 0.00035 0.00000 0.00799 0.00791 2.69694 D28 -1.36830 -0.00060 0.00000 0.00057 0.00054 -1.36776 D29 2.11714 0.00133 0.00000 0.00967 0.00961 2.12675 D30 2.55369 0.00160 0.00000 0.01200 0.01171 2.56540 D31 1.67413 0.00067 0.00000 0.01210 0.01198 1.68612 D32 -2.38319 -0.00029 0.00000 0.00467 0.00461 -2.37858 D33 1.94733 0.00040 0.00000 -0.00635 -0.00633 1.94100 D34 3.14159 0.00096 0.00000 0.00393 0.00377 -3.13782 D35 0.00000 -0.00651 0.00000 -0.07140 -0.07203 -0.07203 D36 0.98152 -0.00079 0.00000 -0.01299 -0.01299 0.96853 D37 1.41511 -0.00058 0.00000 -0.01747 -0.01741 1.39770 D38 0.00000 0.00345 0.00000 0.03287 0.03281 0.03281 D39 -3.14159 -0.00401 0.00000 -0.04246 -0.04299 3.09860 D40 -2.16008 0.00171 0.00000 0.01595 0.01605 -2.14402 D41 -1.72648 0.00192 0.00000 0.01147 0.01163 -1.71485 D42 2.19168 0.00131 0.00000 0.01533 0.01514 2.20682 D43 -0.94991 -0.00616 0.00000 -0.06000 -0.06066 -1.01057 D44 0.03161 -0.00044 0.00000 -0.00159 -0.00162 0.02999 D45 0.46520 -0.00023 0.00000 -0.00607 -0.00604 0.45916 D46 1.89151 0.00195 0.00000 0.01199 0.01232 1.90383 D47 -1.25008 -0.00551 0.00000 -0.06333 -0.06347 -1.31355 D48 -0.26857 0.00020 0.00000 -0.00493 -0.00443 -0.27300 D49 0.16503 0.00041 0.00000 -0.00941 -0.00885 0.15618 D50 2.64767 0.00061 0.00000 0.01146 0.01145 2.65913 D51 1.59120 0.00102 0.00000 0.01965 0.01957 1.61077 D52 2.04400 0.00066 0.00000 0.00594 0.00579 2.04979 D53 -0.06374 0.00067 0.00000 0.00276 0.00284 -0.06091 D54 -1.39017 -0.00050 0.00000 -0.00199 -0.00200 -1.39217 D55 -2.44664 -0.00009 0.00000 0.00619 0.00612 -2.44052 D56 -1.99384 -0.00044 0.00000 -0.00752 -0.00766 -2.00150 D57 2.18160 -0.00043 0.00000 -0.01070 -0.01061 2.17098 D58 3.12836 0.00093 0.00000 0.00567 0.00575 3.13411 D59 2.07189 0.00134 0.00000 0.01386 0.01387 2.08576 D60 2.52469 0.00099 0.00000 0.00014 0.00009 2.52478 D61 0.41695 0.00100 0.00000 -0.00303 -0.00287 0.41408 D62 -2.70916 0.00089 0.00000 0.00622 0.00585 -2.70331 D63 2.51756 0.00130 0.00000 0.01441 0.01396 2.53152 D64 2.97036 0.00094 0.00000 0.00069 0.00018 2.97054 D65 0.86261 0.00095 0.00000 -0.00249 -0.00277 0.85984 D66 1.15715 -0.00100 0.00000 -0.01207 -0.01130 1.14585 D67 -2.64436 0.00048 0.00000 -0.00605 -0.00613 -2.65049 D68 -1.62161 0.00000 0.00000 -0.01131 -0.01138 -1.63299 D69 0.00612 0.00025 0.00000 -0.00055 -0.00061 0.00551 D70 -2.15785 0.00041 0.00000 -0.00124 -0.00100 -2.15884 D71 1.42511 0.00045 0.00000 -0.00030 -0.00034 1.42477 D72 2.44786 -0.00003 0.00000 -0.00556 -0.00559 2.44227 D73 -2.20760 0.00022 0.00000 0.00520 0.00518 -2.20242 D74 1.91162 0.00038 0.00000 0.00451 0.00479 1.91641 D75 -3.05978 0.00000 0.00000 -0.00219 -0.00230 -3.06208 D76 -2.03702 -0.00047 0.00000 -0.00746 -0.00756 -2.04458 D77 -0.40930 -0.00022 0.00000 0.00330 0.00321 -0.40609 D78 -2.57326 -0.00006 0.00000 0.00262 0.00283 -2.57044 D79 2.81122 -0.00058 0.00000 -0.00759 -0.00729 2.80392 D80 -2.44921 -0.00105 0.00000 -0.01286 -0.01255 -2.46176 D81 -0.82149 -0.00080 0.00000 -0.00210 -0.00178 -0.82326 D82 -2.98545 -0.00064 0.00000 -0.00279 -0.00216 -2.98762 D83 -0.45278 0.00020 0.00000 0.00666 0.00660 -0.44618 D84 -0.90080 -0.00017 0.00000 0.00696 0.00712 -0.89368 D85 -0.06332 0.00065 0.00000 0.00261 0.00270 -0.06062 D86 -2.33875 0.00128 0.00000 0.01564 0.01561 -2.32314 D87 -2.53170 -0.00023 0.00000 0.00051 0.00063 -2.53107 D88 -2.97972 -0.00059 0.00000 0.00080 0.00115 -2.97857 D89 -2.14223 0.00022 0.00000 -0.00355 -0.00327 -2.14550 D90 1.86552 0.00085 0.00000 0.00948 0.00964 1.87516 D91 -3.05911 0.00041 0.00000 -0.00178 -0.00178 -3.06089 D92 2.77606 0.00005 0.00000 -0.00149 -0.00126 2.77479 D93 -2.66964 0.00087 0.00000 -0.00583 -0.00569 -2.67533 D94 1.33811 0.00150 0.00000 0.00719 0.00723 1.34534 D95 -1.97717 -0.00151 0.00000 -0.01973 -0.01961 -1.99678 D96 -2.42519 -0.00188 0.00000 -0.01944 -0.01909 -2.44428 D97 -1.58771 -0.00106 0.00000 -0.02378 -0.02351 -1.61122 D98 2.42005 -0.00043 0.00000 -0.01076 -0.01060 2.40945 D99 2.01293 0.00098 0.00000 -0.00844 -0.00823 2.00469 D100 0.99728 -0.00004 0.00000 -0.00205 -0.00167 0.99561 D101 -0.32940 0.00030 0.00000 0.00635 0.00623 -0.32316 D102 0.01479 -0.00085 0.00000 0.00529 0.00490 0.01969 D103 -1.21098 0.00062 0.00000 0.01172 0.01155 -1.19943 D104 1.93062 -0.00136 0.00000 -0.01076 -0.01096 1.91966 D105 0.03142 -0.00038 0.00000 -0.00142 -0.00146 0.02996 D106 0.37560 -0.00153 0.00000 -0.00248 -0.00279 0.37281 D107 -0.85016 -0.00006 0.00000 0.00394 0.00385 -0.84631 D108 2.29143 -0.00205 0.00000 -0.01854 -0.01865 2.27278 D109 -2.26002 0.00010 0.00000 -0.00431 -0.00421 -2.26422 D110 -1.91583 -0.00106 0.00000 -0.00537 -0.00554 -1.92137 D111 3.14159 0.00042 0.00000 0.00105 0.00110 -3.14049 D112 0.00000 -0.00157 0.00000 -0.02143 -0.02140 -0.02140 D113 0.88158 0.00619 0.00000 0.06348 0.06421 0.94578 D114 1.22576 0.00504 0.00000 0.06242 0.06288 1.28864 D115 0.00000 0.00651 0.00000 0.06884 0.06952 0.06952 D116 3.14159 0.00453 0.00000 0.04637 0.04701 -3.09458 D117 -0.00305 -0.00011 0.00000 0.00031 0.00034 -0.00270 D118 0.44596 -0.00071 0.00000 -0.00943 -0.00939 0.43657 D119 2.24494 0.00096 0.00000 0.01168 0.01158 2.25653 D120 -0.89665 -0.00619 0.00000 -0.06329 -0.06378 -0.96044 D121 -0.33162 0.00080 0.00000 0.00192 0.00221 -0.32941 D122 0.11739 0.00019 0.00000 -0.00782 -0.00752 0.10987 D123 1.91637 0.00187 0.00000 0.01329 0.01345 1.92982 D124 -1.22522 -0.00528 0.00000 -0.06168 -0.06192 -1.28714 D125 0.89361 -0.00040 0.00000 -0.00990 -0.00979 0.88382 D126 1.34261 -0.00100 0.00000 -0.01965 -0.01952 1.32309 D127 3.14159 0.00068 0.00000 0.00147 0.00145 -3.14014 D128 0.00000 -0.00647 0.00000 -0.07350 -0.07392 -0.07392 D129 -2.24799 0.00159 0.00000 0.01258 0.01270 -2.23529 D130 -1.79898 0.00099 0.00000 0.00283 0.00297 -1.79601 D131 0.00000 0.00267 0.00000 0.02395 0.02394 0.02394 D132 3.14159 -0.00448 0.00000 -0.05103 -0.05143 3.09016 Item Value Threshold Converged? Maximum Force 0.013156 0.000450 NO RMS Force 0.002804 0.000300 NO Maximum Displacement 0.073756 0.001800 NO RMS Displacement 0.012669 0.001200 NO Predicted change in Energy=-1.016630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643891 -0.016954 -1.279160 2 1 0 1.251959 -0.185981 -2.145838 3 1 0 -0.286991 -0.536909 -1.230798 4 6 0 1.019272 0.886796 -0.315778 5 6 0 0.288802 1.149335 0.826134 6 1 0 1.954053 1.404054 -0.446521 7 1 0 0.626782 1.869470 1.546710 8 1 0 -0.664993 0.701797 1.002621 9 6 0 1.320635 -1.881561 -0.215748 10 1 0 0.983857 -2.657342 -0.876294 11 1 0 2.216564 -1.371445 -0.491902 12 6 0 0.663262 -1.622365 0.965388 13 6 0 1.037750 -0.640438 1.863378 14 1 0 -0.209624 -2.207838 1.195611 15 1 0 0.490982 -0.480221 2.771612 16 1 0 1.917274 -0.054525 1.721918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072123 0.000000 3 H 1.067349 1.824504 0.000000 4 C 1.373237 2.134037 2.137878 0.000000 5 C 2.432813 3.397551 2.721383 1.380752 0.000000 6 H 2.104537 2.430808 3.066709 1.076320 2.111301 7 H 3.397710 4.272077 3.786845 2.142093 1.073339 8 H 2.726959 3.791523 2.581752 2.146893 1.068252 9 C 2.250685 2.570010 2.328707 2.786507 3.366975 10 H 2.692494 2.791280 2.497391 3.588363 4.227546 11 H 2.219847 2.251953 2.740476 2.562065 3.436250 12 C 2.759659 3.476994 2.627629 2.839722 2.800345 13 C 3.227910 4.040573 3.367430 2.661110 2.200019 14 H 3.413642 4.170061 2.947109 3.656671 3.414022 15 H 4.080043 4.984674 4.077713 3.417573 2.545823 16 H 3.260274 3.926762 3.716183 2.417581 2.214413 6 7 8 9 10 6 H 0.000000 7 H 2.439515 0.000000 8 H 3.074505 1.824329 0.000000 9 C 3.354063 4.202133 3.478632 0.000000 10 H 4.197728 5.146890 4.187224 1.073116 0.000000 11 H 2.788255 4.145706 3.851662 1.067318 1.822322 12 C 3.580341 3.540082 2.677196 1.376374 2.136762 13 C 3.217948 2.562969 2.332773 2.437863 3.402442 14 H 4.519276 4.176995 2.951369 2.107151 2.432949 15 H 4.005927 2.653277 2.421316 3.402410 4.276680 16 H 2.613605 2.323322 2.785231 2.729210 3.794289 11 12 13 14 15 11 H 0.000000 12 C 2.144622 0.000000 13 C 2.733371 1.382320 0.000000 14 H 3.071424 1.075970 2.111539 0.000000 15 H 3.797688 2.143972 1.072153 2.441164 0.000000 16 H 2.593232 2.145462 1.066240 3.072043 1.821369 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 0.651588 1.470367 0.276149 2 1 0 0.587907 2.413313 -0.230055 3 1 0 0.233778 1.417104 1.256879 4 6 0 1.309315 0.405788 -0.289400 5 6 0 1.424583 -0.836222 0.302715 6 1 0 1.739839 0.540507 -1.266624 7 1 0 1.953561 -1.634322 -0.182338 8 1 0 1.055359 -1.030259 1.286171 9 6 0 -1.443105 0.838682 -0.251885 10 1 0 -2.037992 1.588230 0.233775 11 1 0 -0.987611 1.112716 -1.177411 12 6 0 -1.346361 -0.433260 0.265039 13 6 0 -0.599746 -1.448069 -0.303764 14 1 0 -1.869046 -0.646348 1.181066 15 1 0 -0.559118 -2.423505 0.139392 16 1 0 -0.094316 -1.321144 -1.233977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5695161 3.7695716 2.3550862 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 229.3652610048 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) = -231.584084557 A.U. after 14 cycles Convg = 0.3358D-08 -V/T = 2.0014 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 0.006218347 -0.014268264 0.015064097 2 1 -0.003152707 0.003987688 -0.003079137 3 1 -0.008955609 0.013107816 -0.009211844 4 6 -0.019683530 0.028110721 -0.027456497 5 6 0.010717562 -0.032271946 0.013376768 6 1 0.000980218 -0.001099398 0.001274993 7 1 -0.002798356 0.003162493 -0.002829577 8 1 -0.009399442 0.013766887 -0.009783438 9 6 -0.010110220 0.022679167 -0.002443039 10 1 0.000828246 -0.000517298 0.000490594 11 1 0.012227316 -0.016790663 0.011433646 12 6 0.019060572 -0.024093183 0.012785972 13 6 -0.012455981 0.025573754 -0.015512582 14 1 -0.001447929 0.001548822 -0.001140540 15 1 0.003729181 -0.004783333 0.003498331 16 1 0.014242333 -0.018113261 0.013532256 ------------------------------------------------------------------- Cartesian Forces: Max 0.032271946 RMS 0.013403388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007530001 RMS 0.001838536 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= -1.21D-02 DEPred=-1.02D-02 R= 1.19D+00 SS= 1.41D+00 RLast= 3.98D-01 DXNew= 5.0454D-01 1.1945D+00 Trust test= 1.19D+00 RLast= 3.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02413549 RMS(Int)= 0.00393403 Iteration 2 RMS(Cart)= 0.00229201 RMS(Int)= 0.00167796 Iteration 3 RMS(Cart)= 0.00000838 RMS(Int)= 0.00167790 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167790 Iteration 1 RMS(Cart)= 0.00005593 RMS(Int)= 0.00021391 Iteration 2 RMS(Cart)= 0.00004474 RMS(Int)= 0.00023039 Iteration 3 RMS(Cart)= 0.00003580 RMS(Int)= 0.00026359 Iteration 4 RMS(Cart)= 0.00002864 RMS(Int)= 0.00029890 Iteration 5 RMS(Cart)= 0.00002291 RMS(Int)= 0.00033099 Iteration 6 RMS(Cart)= 0.00001832 RMS(Int)= 0.00035845 Iteration 7 RMS(Cart)= 0.00001466 RMS(Int)= 0.00038131 Iteration 8 RMS(Cart)= 0.00001173 RMS(Int)= 0.00040007 Iteration 9 RMS(Cart)= 0.00000938 RMS(Int)= 0.00041534 Iteration 10 RMS(Cart)= 0.00000750 RMS(Int)= 0.00042771 Iteration 11 RMS(Cart)= 0.00000600 RMS(Int)= 0.00043769 Iteration 12 RMS(Cart)= 0.00000480 RMS(Int)= 0.00044572 Iteration 13 RMS(Cart)= 0.00000384 RMS(Int)= 0.00045218 Iteration 14 RMS(Cart)= 0.00000307 RMS(Int)= 0.00045737 Iteration 15 RMS(Cart)= 0.00000246 RMS(Int)= 0.00046153 Iteration 16 RMS(Cart)= 0.00000197 RMS(Int)= 0.00046486 Iteration 17 RMS(Cart)= 0.00000157 RMS(Int)= 0.00046753 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00046968 Iteration 19 RMS(Cart)= 0.00000101 RMS(Int)= 0.00047139 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00047276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02602 -0.00045 -0.00049 0.00000 0.00038 2.02640 R2 2.01700 -0.00107 -0.02469 0.00000 -0.02225 1.99475 R3 2.59504 -0.00408 -0.05835 0.00000 -0.05817 2.53687 R4 4.25318 -0.00049 0.00007 0.00000 0.00000 4.25317 R5 5.08808 -0.00036 0.00797 0.00000 0.00752 5.09560 R6 4.19490 0.00566 0.17166 0.00000 0.16740 4.36230 R7 5.21500 -0.00032 0.03137 0.00000 0.03004 5.24504 R8 4.85661 0.00184 0.05266 0.00000 0.05180 4.90842 R9 4.40062 0.00390 0.12869 0.00000 0.12700 4.52762 R10 4.96550 0.00392 0.18523 0.00000 0.18248 5.14798 R11 2.60924 -0.00134 -0.02994 0.00000 -0.02947 2.57977 R12 2.03395 0.00017 0.00302 0.00000 0.00302 2.03697 R13 5.26574 -0.00223 -0.01197 0.00000 -0.01286 5.25288 R14 4.84160 0.00362 0.17594 0.00000 0.17320 5.01480 R15 5.02877 0.00097 0.06803 0.00000 0.06613 5.09490 R16 4.56857 0.00753 0.27983 0.00000 0.27629 4.84486 R17 2.02832 0.00047 0.00411 0.00000 0.00498 2.03330 R18 2.01870 -0.00153 -0.02128 0.00000 -0.01781 2.00090 R19 5.29189 -0.00280 -0.02399 0.00000 -0.02485 5.26703 R20 4.15743 -0.00266 0.00007 0.00000 0.00000 4.15743 R21 4.81091 0.00077 0.06115 0.00000 0.06063 4.87154 R22 4.18463 0.00496 0.18369 0.00000 0.18070 4.36533 R23 4.84331 -0.00099 0.02864 0.00000 0.02780 4.87111 R24 5.05917 0.00253 0.13884 0.00000 0.13611 5.19528 R25 4.40830 0.00292 0.13575 0.00000 0.13274 4.54105 R26 2.02789 0.00028 0.00327 0.00000 0.00397 2.03187 R27 2.01694 -0.00200 -0.02480 0.00000 -0.02021 1.99673 R28 2.60097 -0.00457 -0.04649 0.00000 -0.04587 2.55510 R29 2.61221 -0.00048 -0.02402 0.00000 -0.02319 2.58902 R30 2.03329 0.00009 0.00170 0.00000 0.00170 2.03499 R31 2.02608 0.00025 -0.00037 0.00000 0.00022 2.02630 R32 2.01490 -0.00164 -0.02888 0.00000 -0.02439 1.99051 A1 2.04258 -0.00011 -0.01654 0.00000 -0.02152 2.02106 A2 2.11277 -0.00090 -0.01192 0.00000 -0.01335 2.09942 A3 1.46534 0.00132 0.03208 0.00000 0.03195 1.49728 A4 1.35787 0.00168 0.02366 0.00000 0.02468 1.38254 A5 2.16734 0.00042 0.01419 0.00000 0.01401 2.18135 A6 2.12612 0.00076 0.02503 0.00000 0.02110 2.14722 A7 1.18707 0.00209 0.05433 0.00000 0.05562 1.24270 A8 1.88028 0.00163 0.05111 0.00000 0.05036 1.93064 A9 2.10122 0.00042 0.01041 0.00000 0.01030 2.11152 A10 1.37998 0.00145 0.01885 0.00000 0.01870 1.39869 A11 0.73641 -0.00058 -0.01737 0.00000 -0.01746 0.71896 A12 0.80506 -0.00106 -0.01527 0.00000 -0.01497 0.79009 A13 0.86534 -0.00127 -0.01799 0.00000 -0.01879 0.84655 A14 2.16604 -0.00155 -0.00612 0.00000 -0.00706 2.15898 A15 2.05835 0.00072 0.00262 0.00000 0.00229 2.06064 A16 1.77081 -0.00082 -0.01371 0.00000 -0.01338 1.75743 A17 2.02261 -0.00162 -0.02998 0.00000 -0.02929 1.99331 A18 2.05844 0.00077 0.00280 0.00000 0.00192 2.06036 A19 1.78895 -0.00260 -0.03786 0.00000 -0.03780 1.75115 A20 2.06198 -0.00330 -0.05248 0.00000 -0.05214 2.00984 A21 1.96913 0.00012 -0.00499 0.00000 -0.00624 1.96289 A22 1.58017 0.00026 -0.00338 0.00000 -0.00285 1.57732 A23 1.94900 -0.00024 -0.01044 0.00000 -0.01148 1.93752 A24 1.53770 0.00012 -0.00066 0.00000 0.00014 1.53784 A25 0.92690 -0.00119 -0.01920 0.00000 -0.01884 0.90805 A26 1.09589 -0.00199 -0.03167 0.00000 -0.03094 1.06494 A27 1.10089 -0.00193 -0.03156 0.00000 -0.03063 1.07026 A28 1.09411 -0.00280 -0.04367 0.00000 -0.04051 1.05360 A29 2.11320 -0.00099 -0.01106 0.00000 -0.01316 2.10004 A30 2.12861 0.00098 0.03000 0.00000 0.02284 2.15145 A31 1.35122 0.00196 0.03413 0.00000 0.03422 1.38545 A32 2.05813 0.00175 0.03152 0.00000 0.03145 2.08958 A33 2.03904 -0.00039 -0.02362 0.00000 -0.02841 2.01063 A34 2.20009 0.00089 0.01302 0.00000 0.01262 2.21271 A35 1.46200 0.00070 0.02046 0.00000 0.02035 1.48236 A36 1.43196 0.00090 0.00607 0.00000 0.00806 1.44002 A37 1.24136 0.00282 0.06255 0.00000 0.06296 1.30432 A38 1.94122 0.00250 0.05443 0.00000 0.05214 1.99336 A39 0.82008 0.00001 -0.00759 0.00000 -0.00765 0.81243 A40 0.85458 -0.00020 -0.00781 0.00000 -0.00926 0.84532 A41 0.77343 -0.00057 -0.03031 0.00000 -0.03021 0.74322 A42 0.75720 -0.00077 -0.02291 0.00000 -0.02275 0.73446 A43 0.81577 -0.00099 -0.01669 0.00000 -0.01661 0.79916 A44 1.57709 0.00016 0.01063 0.00000 0.01043 1.58752 A45 1.06191 0.00315 0.07313 0.00000 0.07435 1.13626 A46 2.10304 0.00103 0.02112 0.00000 0.02114 2.12418 A47 0.84468 -0.00078 -0.01565 0.00000 -0.01639 0.82829 A48 1.50322 0.00012 -0.00021 0.00000 0.00043 1.50364 A49 1.76271 0.00275 0.06969 0.00000 0.06822 1.83093 A50 2.29452 -0.00068 -0.00880 0.00000 -0.00916 2.28536 A51 1.36133 0.00213 0.03202 0.00000 0.03223 1.39356 A52 2.03722 -0.00046 -0.02727 0.00000 -0.03056 2.00665 A53 2.11119 -0.00123 -0.01508 0.00000 -0.01598 2.09522 A54 2.13288 0.00140 0.03854 0.00000 0.03121 2.16408 A55 0.90565 -0.00112 -0.01863 0.00000 -0.01851 0.88714 A56 1.05043 -0.00151 -0.02572 0.00000 -0.02528 1.02515 A57 1.68810 -0.00121 -0.00780 0.00000 -0.00747 1.68062 A58 2.07702 -0.00037 -0.01478 0.00000 -0.01556 2.06147 A59 1.04860 -0.00161 -0.02756 0.00000 -0.02682 1.02178 A60 1.01641 -0.00205 -0.03221 0.00000 -0.03020 0.98621 A61 1.92569 -0.00171 -0.02014 0.00000 -0.01920 1.90649 A62 1.68125 -0.00012 -0.00549 0.00000 -0.00552 1.67573 A63 1.77990 -0.00146 -0.02795 0.00000 -0.02832 1.75158 A64 2.02721 -0.00035 -0.00933 0.00000 -0.01021 2.01700 A65 1.99586 -0.00179 -0.03773 0.00000 -0.03755 1.95831 A66 1.63776 -0.00016 -0.00486 0.00000 -0.00483 1.63293 A67 2.16742 -0.00138 -0.00335 0.00000 -0.00436 2.16307 A68 2.05852 0.00087 0.00295 0.00000 0.00280 2.06132 A69 2.05704 0.00048 -0.00001 0.00000 -0.00014 2.05690 A70 0.84421 -0.00044 -0.01722 0.00000 -0.01699 0.82722 A71 0.87962 -0.00067 -0.02135 0.00000 -0.02154 0.85808 A72 1.44428 0.00058 0.00267 0.00000 0.00215 1.44643 A73 2.21979 0.00126 0.01867 0.00000 0.01878 2.23857 A74 0.75816 -0.00038 -0.02081 0.00000 -0.02073 0.73743 A75 2.17966 0.00008 -0.00706 0.00000 -0.00754 2.17212 A76 1.44703 0.00156 0.03630 0.00000 0.03667 1.48370 A77 1.13486 0.00356 0.07381 0.00000 0.07687 1.21173 A78 1.42463 0.00181 0.03003 0.00000 0.03044 1.45506 A79 1.81004 0.00340 0.07829 0.00000 0.07807 1.88811 A80 2.11565 -0.00078 -0.00615 0.00000 -0.00735 2.10830 A81 2.12660 0.00008 0.02600 0.00000 0.02112 2.14773 A82 2.03861 0.00031 -0.02447 0.00000 -0.03215 2.00647 D1 -3.13634 0.00056 0.01050 0.00000 0.01116 -3.12518 D2 -0.02378 -0.00185 -0.04757 0.00000 -0.04752 -0.07131 D3 -2.15784 -0.00134 -0.02538 0.00000 -0.02435 -2.18219 D4 -1.81198 -0.00139 -0.02873 0.00000 -0.03023 -1.84221 D5 0.07011 0.00532 0.14023 0.00000 0.14248 0.21259 D6 -3.10051 0.00291 0.08216 0.00000 0.08379 -3.01672 D7 1.04861 0.00342 0.10435 0.00000 0.10697 1.15558 D8 1.39448 0.00337 0.10099 0.00000 0.10108 1.49556 D9 -1.35327 0.00204 0.05365 0.00000 0.05309 -1.30018 D10 1.75929 -0.00037 -0.00442 0.00000 -0.00559 1.75369 D11 -0.37477 0.00014 0.01777 0.00000 0.01758 -0.35719 D12 -0.02890 0.00008 0.01441 0.00000 0.01170 -0.01721 D13 -0.98129 0.00176 0.03656 0.00000 0.03631 -0.94498 D14 2.13127 -0.00065 -0.02151 0.00000 -0.02238 2.10890 D15 -0.00279 -0.00014 0.00068 0.00000 0.00080 -0.00199 D16 0.34308 -0.00019 -0.00268 0.00000 -0.00509 0.33799 D17 2.54480 0.00031 -0.00554 0.00000 -0.00670 2.53810 D18 2.98346 0.00067 -0.00134 0.00000 -0.00382 2.97964 D19 2.10417 0.00020 -0.00080 0.00000 -0.00226 2.10191 D20 -1.96052 -0.00035 -0.01554 0.00000 -0.01666 -1.97719 D21 0.44593 0.00036 -0.00588 0.00000 -0.00587 0.44006 D22 0.88458 0.00072 -0.00168 0.00000 -0.00299 0.88159 D23 0.00530 0.00026 -0.00114 0.00000 -0.00143 0.00387 D24 2.22379 -0.00029 -0.01588 0.00000 -0.01583 2.20796 D25 3.13757 0.00033 0.01108 0.00000 0.01096 -3.13465 D26 -2.70696 0.00069 0.01528 0.00000 0.01384 -2.69312 D27 2.69694 0.00023 0.01583 0.00000 0.01540 2.71234 D28 -1.36776 -0.00032 0.00108 0.00000 0.00100 -1.36675 D29 2.12675 -0.00001 0.01922 0.00000 0.01887 2.14562 D30 2.56540 0.00034 0.02342 0.00000 0.02174 2.58715 D31 1.68612 -0.00012 0.02396 0.00000 0.02331 1.70942 D32 -2.37858 -0.00067 0.00922 0.00000 0.00891 -2.36967 D33 1.94100 0.00101 -0.01267 0.00000 -0.01259 1.92841 D34 -3.13782 0.00077 0.00754 0.00000 0.00650 -3.13132 D35 -0.07203 -0.00580 -0.14405 0.00000 -0.14748 -0.21950 D36 0.96853 -0.00126 -0.02597 0.00000 -0.02603 0.94250 D37 1.39770 -0.00076 -0.03482 0.00000 -0.03448 1.36322 D38 0.03281 0.00318 0.06561 0.00000 0.06517 0.09798 D39 3.09860 -0.00339 -0.08598 0.00000 -0.08881 3.00980 D40 -2.14402 0.00115 0.03210 0.00000 0.03265 -2.11138 D41 -1.71485 0.00165 0.02326 0.00000 0.02419 -1.69066 D42 2.20682 0.00175 0.03027 0.00000 0.02917 2.23598 D43 -1.01057 -0.00482 -0.12131 0.00000 -0.12482 -1.13538 D44 0.02999 -0.00028 -0.00324 0.00000 -0.00336 0.02663 D45 0.45916 0.00022 -0.01208 0.00000 -0.01182 0.44734 D46 1.90383 0.00171 0.02465 0.00000 0.02630 1.93013 D47 -1.31355 -0.00486 -0.12694 0.00000 -0.12768 -1.44123 D48 -0.27300 -0.00033 -0.00886 0.00000 -0.00623 -0.27923 D49 0.15618 0.00017 -0.01770 0.00000 -0.01468 0.14149 D50 2.65913 0.00022 0.02291 0.00000 0.02281 2.68193 D51 1.61077 0.00042 0.03915 0.00000 0.03861 1.64938 D52 2.04979 0.00056 0.01158 0.00000 0.01073 2.06052 D53 -0.06091 0.00050 0.00567 0.00000 0.00608 -0.05482 D54 -1.39217 -0.00058 -0.00399 0.00000 -0.00394 -1.39611 D55 -2.44052 -0.00039 0.01225 0.00000 0.01186 -2.42866 D56 -2.00150 -0.00024 -0.01532 0.00000 -0.01602 -2.01753 D57 2.17098 -0.00030 -0.02123 0.00000 -0.02067 2.15032 D58 3.13411 0.00015 0.01150 0.00000 0.01189 -3.13719 D59 2.08576 0.00035 0.02774 0.00000 0.02768 2.11344 D60 2.52478 0.00049 0.00017 0.00000 -0.00019 2.52458 D61 0.41408 0.00043 -0.00573 0.00000 -0.00484 0.40924 D62 -2.70331 0.00048 0.01169 0.00000 0.00961 -2.69370 D63 2.53152 0.00067 0.02793 0.00000 0.02541 2.55693 D64 2.97054 0.00082 0.00036 0.00000 -0.00247 2.96806 D65 0.85984 0.00076 -0.00554 0.00000 -0.00712 0.85272 D66 1.14585 -0.00171 -0.02260 0.00000 -0.01853 1.12733 D67 -2.65049 0.00047 -0.01226 0.00000 -0.01267 -2.66316 D68 -1.63299 0.00048 -0.02276 0.00000 -0.02309 -1.65608 D69 0.00551 0.00027 -0.00122 0.00000 -0.00151 0.00400 D70 -2.15884 0.00036 -0.00200 0.00000 -0.00059 -2.15943 D71 1.42477 0.00026 -0.00068 0.00000 -0.00096 1.42381 D72 2.44227 0.00027 -0.01119 0.00000 -0.01138 2.43089 D73 -2.20242 0.00006 0.01035 0.00000 0.01020 -2.19222 D74 1.91641 0.00015 0.00958 0.00000 0.01113 1.92754 D75 -3.06208 0.00029 -0.00461 0.00000 -0.00522 -3.06730 D76 -2.04458 0.00031 -0.01512 0.00000 -0.01565 -2.06023 D77 -0.40609 0.00009 0.00643 0.00000 0.00594 -0.40015 D78 -2.57044 0.00018 0.00565 0.00000 0.00686 -2.56358 D79 2.80392 -0.00026 -0.01458 0.00000 -0.01286 2.79106 D80 -2.46176 -0.00024 -0.02509 0.00000 -0.02329 -2.48505 D81 -0.82326 -0.00045 -0.00355 0.00000 -0.00170 -0.82497 D82 -2.98762 -0.00036 -0.00433 0.00000 -0.00078 -2.98840 D83 -0.44618 0.00022 0.01320 0.00000 0.01283 -0.43335 D84 -0.89368 -0.00010 0.01424 0.00000 0.01515 -0.87853 D85 -0.06062 0.00048 0.00539 0.00000 0.00586 -0.05476 D86 -2.32314 0.00077 0.03122 0.00000 0.03099 -2.29215 D87 -2.53107 -0.00007 0.00127 0.00000 0.00196 -2.52910 D88 -2.97857 -0.00039 0.00230 0.00000 0.00428 -2.97428 D89 -2.14550 0.00019 -0.00654 0.00000 -0.00501 -2.15052 D90 1.87516 0.00048 0.01928 0.00000 0.02012 1.89529 D91 -3.06089 0.00031 -0.00357 0.00000 -0.00361 -3.06450 D92 2.77479 -0.00001 -0.00253 0.00000 -0.00129 2.77350 D93 -2.67533 0.00057 -0.01137 0.00000 -0.01058 -2.68591 D94 1.34534 0.00086 0.01445 0.00000 0.01455 1.35989 D95 -1.99678 -0.00041 -0.03921 0.00000 -0.03849 -2.03527 D96 -2.44428 -0.00072 -0.03817 0.00000 -0.03617 -2.48045 D97 -1.61122 -0.00015 -0.04702 0.00000 -0.04546 -1.65668 D98 2.40945 0.00014 -0.02119 0.00000 -0.02033 2.38912 D99 2.00469 0.00135 -0.01647 0.00000 -0.01539 1.98930 D100 0.99561 -0.00122 -0.00334 0.00000 -0.00134 0.99426 D101 -0.32316 -0.00035 0.01247 0.00000 0.01176 -0.31141 D102 0.01969 -0.00053 0.00981 0.00000 0.00769 0.02738 D103 -1.19943 0.00042 0.02309 0.00000 0.02213 -1.17730 D104 1.91966 -0.00145 -0.02192 0.00000 -0.02307 1.89659 D105 0.02996 -0.00024 -0.00292 0.00000 -0.00311 0.02684 D106 0.37281 -0.00042 -0.00558 0.00000 -0.00718 0.36563 D107 -0.84631 0.00053 0.00770 0.00000 0.00726 -0.83904 D108 2.27278 -0.00134 -0.03731 0.00000 -0.03794 2.23484 D109 -2.26422 -0.00043 -0.00842 0.00000 -0.00784 -2.27206 D110 -1.92137 -0.00061 -0.01108 0.00000 -0.01191 -1.93328 D111 -3.14049 0.00034 0.00221 0.00000 0.00254 -3.13795 D112 -0.02140 -0.00153 -0.04280 0.00000 -0.04266 -0.06406 D113 0.94578 0.00468 0.12841 0.00000 0.13235 1.07813 D114 1.28864 0.00450 0.12575 0.00000 0.12828 1.41692 D115 0.06952 0.00545 0.13904 0.00000 0.14272 0.21224 D116 -3.09458 0.00358 0.09403 0.00000 0.09752 -2.99705 D117 -0.00270 -0.00013 0.00068 0.00000 0.00079 -0.00191 D118 0.43657 -0.00011 -0.01877 0.00000 -0.01846 0.41812 D119 2.25653 0.00154 0.02317 0.00000 0.02257 2.27910 D120 -0.96044 -0.00490 -0.12757 0.00000 -0.13025 -1.09069 D121 -0.32941 -0.00006 0.00442 0.00000 0.00592 -0.32348 D122 0.10987 -0.00005 -0.01504 0.00000 -0.01333 0.09655 D123 1.92982 0.00161 0.02690 0.00000 0.02771 1.95753 D124 -1.28714 -0.00483 -0.12383 0.00000 -0.12512 -1.41226 D125 0.88382 -0.00086 -0.01958 0.00000 -0.01906 0.86475 D126 1.32309 -0.00085 -0.03903 0.00000 -0.03831 1.28478 D127 -3.14014 0.00080 0.00291 0.00000 0.00272 -3.13742 D128 -0.07392 -0.00564 -0.14783 0.00000 -0.15011 -0.22402 D129 -2.23529 0.00100 0.02539 0.00000 0.02600 -2.20929 D130 -1.79601 0.00101 0.00594 0.00000 0.00675 -1.78926 D131 0.02394 0.00267 0.04788 0.00000 0.04778 0.07172 D132 3.09016 -0.00377 -0.10286 0.00000 -0.10505 2.98512 Item Value Threshold Converged? Maximum Force 0.008004 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.146698 0.001800 NO RMS Displacement 0.025056 0.001200 NO Predicted change in Energy=-1.440276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633819 -0.005031 -1.271563 2 1 0 1.236117 -0.147692 -2.147215 3 1 0 -0.309743 -0.478153 -1.280921 4 6 0 0.990552 0.897615 -0.344117 5 6 0 0.286793 1.122845 0.803769 6 1 0 1.925572 1.417551 -0.475710 7 1 0 0.617515 1.867520 1.506481 8 1 0 -0.690287 0.749715 0.968723 9 6 0 1.319653 -1.858485 -0.194572 10 1 0 0.981154 -2.644815 -0.845109 11 1 0 2.251878 -1.434558 -0.454752 12 6 0 0.686206 -1.630079 0.977924 13 6 0 1.046793 -0.648950 1.863589 14 1 0 -0.190483 -2.213537 1.202957 15 1 0 0.510454 -0.514531 2.782302 16 1 0 1.957482 -0.123543 1.799547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072325 0.000000 3 H 1.055576 1.802596 0.000000 4 C 1.342455 2.098602 2.112133 0.000000 5 C 2.387370 3.350192 2.695363 1.365155 0.000000 6 H 2.079843 2.391498 3.039521 1.077920 2.099884 7 H 3.350260 4.218204 3.759201 2.122401 1.075975 8 H 2.709572 3.771663 2.591017 2.137906 1.058830 9 C 2.250683 2.597424 2.395913 2.779705 3.309352 10 H 2.696473 2.827740 2.559447 3.577693 4.170874 11 H 2.308429 2.356317 2.856425 2.653717 3.462043 12 C 2.775558 3.502338 2.724193 2.868737 2.787193 13 C 3.227129 4.046437 3.428892 2.696106 2.200016 14 H 3.417635 4.186474 3.032397 3.669816 3.393904 15 H 4.087620 4.996129 4.145338 3.463978 2.577909 16 H 3.346319 4.012217 3.841268 2.563788 2.310034 6 7 8 9 10 6 H 0.000000 7 H 2.417140 0.000000 8 H 3.061880 1.802503 0.000000 9 C 3.343440 4.155682 3.492252 0.000000 10 H 4.187027 5.101311 4.196014 1.075218 0.000000 11 H 2.870791 4.173883 3.931114 1.056622 1.797731 12 C 3.596822 3.537978 2.749224 1.352099 2.107163 13 C 3.242684 2.577679 2.403018 2.402802 3.365239 14 H 4.525529 4.171333 3.014222 2.087980 2.398606 15 H 4.043531 2.704320 2.515783 3.364936 4.232940 16 H 2.748233 2.417795 2.909215 2.719074 3.782094 11 12 13 14 15 11 H 0.000000 12 C 2.131225 0.000000 13 C 2.728391 1.370051 0.000000 14 H 3.052857 1.076869 2.101243 0.000000 15 H 3.789133 2.128641 1.072270 2.423276 0.000000 16 H 2.624366 2.135616 1.053332 3.055773 1.792364 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 0.904415 1.327530 0.258190 2 1 0 1.019903 2.263262 -0.252642 3 1 0 0.567280 1.387774 1.256664 4 6 0 1.375801 0.195357 -0.287856 5 6 0 1.250904 -1.034324 0.291741 6 1 0 1.807403 0.249386 -1.274118 7 1 0 1.658158 -1.905907 -0.190141 8 1 0 0.948217 -1.174775 1.296616 9 6 0 -1.271790 1.040734 -0.239259 10 1 0 -1.735457 1.877081 0.252299 11 1 0 -0.883374 1.247215 -1.199962 12 6 0 -1.409857 -0.204709 0.268660 13 6 0 -0.851130 -1.324434 -0.289085 14 1 0 -1.939785 -0.317152 1.199348 15 1 0 -0.996496 -2.289713 0.154613 16 1 0 -0.435901 -1.338091 -1.257024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6641440 3.7303056 2.3618211 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 230.2189893370 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) = -231.598350889 A.U. after 14 cycles Convg = 0.4845D-08 -V/T = 2.0004 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 0.006988003 -0.027254531 -0.015032506 2 1 -0.001824178 0.001316513 -0.002886698 3 1 -0.015005024 0.004293838 -0.004019708 4 6 0.001216248 0.034346304 -0.012769054 5 6 0.009681682 -0.017227782 0.034441027 6 1 0.000233834 -0.001811901 0.002149008 7 1 -0.002096506 0.001144602 -0.002449763 8 1 -0.013308279 0.004643756 -0.007856550 9 6 -0.005107848 0.003418051 -0.023204258 10 1 0.000193427 0.000856978 -0.000314362 11 1 0.015375025 -0.005304572 0.008086274 12 6 0.002787170 -0.022415764 0.018158464 13 6 -0.018178099 0.032418525 -0.000269665 14 1 -0.001650632 0.002796686 -0.001724256 15 1 0.001043898 -0.003523417 0.002658162 16 1 0.019651278 -0.007697286 0.005033883 ------------------------------------------------------------------- Cartesian Forces: Max 0.034441027 RMS 0.013010431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016794699 RMS 0.002677792 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 --- 0.01253 0.01790 0.01906 0.02631 0.03039 Eigenvalues --- 0.03351 0.03994 0.04038 0.04127 0.04235 Eigenvalues --- 0.04285 0.04718 0.04799 0.04886 0.04929 Eigenvalues --- 0.05653 0.05826 0.06258 0.06344 0.06455 Eigenvalues --- 0.06514 0.09006 0.09295 0.09760 0.10231 Eigenvalues --- 0.11695 0.25519 0.26292 0.26585 0.26765 Eigenvalues --- 0.27648 0.28351 0.28652 0.30508 0.31634 Eigenvalues --- 0.31689 0.32841 0.36527 0.36541 0.39538 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.27523619D-02 EMin= 1.25346678D-02 Quartic linear search produced a step of 0.54611. Iteration 1 RMS(Cart)= 0.02175240 RMS(Int)= 0.00333327 Iteration 2 RMS(Cart)= 0.00188065 RMS(Int)= 0.00133884 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00133880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133880 Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00002434 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00002623 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00003002 Iteration 4 RMS(Cart)= 0.00000326 RMS(Int)= 0.00003404 Iteration 5 RMS(Cart)= 0.00000260 RMS(Int)= 0.00003767 Iteration 6 RMS(Cart)= 0.00000207 RMS(Int)= 0.00004077 Iteration 7 RMS(Cart)= 0.00000165 RMS(Int)= 0.00004335 Iteration 8 RMS(Cart)= 0.00000132 RMS(Int)= 0.00004545 Iteration 9 RMS(Cart)= 0.00000105 RMS(Int)= 0.00004716 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00004854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02640 0.00141 0.00021 0.00204 0.00279 2.02919 R2 1.99475 0.00630 -0.01215 0.02534 0.01501 2.00976 R3 2.53687 0.01679 -0.03177 0.06283 0.03033 2.56720 R4 4.25317 -0.00302 0.00000 0.00000 0.00001 4.25318 R5 5.09560 -0.00335 0.00411 -0.01338 -0.00963 5.08597 R6 4.36230 0.00286 0.09142 0.06952 0.16000 4.52230 R7 5.24504 0.00561 0.01641 0.05898 0.07474 5.31978 R8 4.90842 -0.00051 0.02829 0.01644 0.04423 4.95265 R9 4.52762 0.00258 0.06936 0.05519 0.12443 4.65205 R10 5.14798 0.00581 0.09965 0.09303 0.19264 5.34062 R11 2.57977 0.01190 -0.01610 0.04266 0.02614 2.60591 R12 2.03697 -0.00093 0.00165 -0.00280 -0.00115 2.03583 R13 5.25288 0.00540 -0.00702 0.04647 0.03847 5.29135 R14 5.01480 0.00532 0.09458 0.08567 0.18068 5.19548 R15 5.09490 0.00373 0.03612 0.06134 0.09641 5.19132 R16 4.84486 0.00556 0.15089 0.11775 0.26868 5.11354 R17 2.03330 0.00027 0.00272 -0.00368 -0.00031 2.03298 R18 2.00090 0.00522 -0.00972 0.02060 0.01346 2.01436 R19 5.26703 0.00227 -0.01357 0.03567 0.02110 5.28814 R20 4.15743 -0.00552 0.00000 0.00000 -0.00001 4.15742 R21 4.87154 -0.00248 0.03311 0.02095 0.05383 4.92537 R22 4.36533 0.00316 0.09868 0.08331 0.18106 4.54639 R23 4.87111 -0.00339 0.01518 0.00804 0.02263 4.89374 R24 5.19528 0.00327 0.07433 0.07311 0.14788 5.34316 R25 4.54105 0.00130 0.07249 0.06128 0.13361 4.67465 R26 2.03187 0.00140 0.00217 -0.00095 0.00185 2.03372 R27 1.99673 0.00508 -0.01104 0.02217 0.01476 2.01148 R28 2.55510 0.01146 -0.02505 0.04299 0.01731 2.57241 R29 2.58902 0.00977 -0.01266 0.03497 0.02158 2.61060 R30 2.03499 -0.00053 0.00093 -0.00159 -0.00066 2.03433 R31 2.02630 0.00194 0.00012 0.00283 0.00345 2.02974 R32 1.99051 0.00751 -0.01332 0.03056 0.02098 2.01148 A1 2.02106 0.00247 -0.01175 0.00615 -0.00960 2.01146 A2 2.09942 0.00081 -0.00729 0.00525 -0.00318 2.09625 A3 1.49728 0.00031 0.01745 0.00484 0.02221 1.51949 A4 1.38254 0.00137 0.01348 0.01597 0.03007 1.41261 A5 2.18135 0.00268 0.00765 0.01069 0.01783 2.19919 A6 2.14722 -0.00357 0.01152 -0.01867 -0.01122 2.13600 A7 1.24270 0.00223 0.03038 0.02753 0.05878 1.30147 A8 1.93064 0.00347 0.02750 0.02879 0.05559 1.98623 A9 2.11152 -0.00034 0.00563 0.00597 0.01147 2.12299 A10 1.39869 -0.00240 0.01021 -0.00017 0.01021 1.40890 A11 0.71896 0.00220 -0.00953 0.00551 -0.00473 0.71423 A12 0.79009 0.00233 -0.00818 0.00463 -0.00375 0.78633 A13 0.84655 0.00164 -0.01026 -0.00335 -0.01473 0.83181 A14 2.15898 0.00027 -0.00386 0.00163 -0.00375 2.15523 A15 2.06064 -0.00012 0.00125 0.00159 0.00240 2.06304 A16 1.75743 0.00112 -0.00731 -0.00553 -0.01292 1.74452 A17 1.99331 0.00063 -0.01600 -0.01739 -0.03358 1.95974 A18 2.06036 -0.00030 0.00105 -0.00610 -0.00603 2.05433 A19 1.75115 0.00033 -0.02064 -0.01110 -0.03199 1.71916 A20 2.00984 -0.00030 -0.02847 -0.02274 -0.05158 1.95827 A21 1.96289 0.00018 -0.00341 -0.00290 -0.00706 1.95583 A22 1.57732 -0.00057 -0.00156 -0.00435 -0.00531 1.57201 A23 1.93752 -0.00001 -0.00627 -0.00702 -0.01390 1.92363 A24 1.53784 -0.00130 0.00008 -0.00803 -0.00683 1.53101 A25 0.90805 0.00342 -0.01029 0.00540 -0.00528 0.90277 A26 1.06494 0.00273 -0.01690 -0.00516 -0.02247 1.04247 A27 1.07026 0.00264 -0.01673 -0.00501 -0.02200 1.04825 A28 1.05360 0.00120 -0.02212 -0.01855 -0.03944 1.01416 A29 2.10004 -0.00025 -0.00719 0.00191 -0.00733 2.09271 A30 2.15145 -0.00345 0.01247 -0.02426 -0.01920 2.13224 A31 1.38545 -0.00052 0.01869 0.01085 0.02989 1.41534 A32 2.08958 0.00135 0.01718 0.01536 0.03249 2.12207 A33 2.01063 0.00284 -0.01552 0.01060 -0.00923 2.00139 A34 2.21271 0.00266 0.00689 0.00885 0.01518 2.22790 A35 1.48236 0.00059 0.01112 0.00622 0.01727 1.49962 A36 1.44002 0.00075 0.00440 0.01058 0.01659 1.45661 A37 1.30432 0.00284 0.03438 0.03359 0.06877 1.37309 A38 1.99336 0.00442 0.02847 0.03192 0.05924 2.05260 A39 0.81243 0.00213 -0.00418 0.00151 -0.00299 0.80944 A40 0.84532 0.00228 -0.00506 -0.00078 -0.00764 0.83768 A41 0.74322 0.00263 -0.01650 0.00256 -0.01453 0.72869 A42 0.73446 0.00200 -0.01242 0.00181 -0.01089 0.72357 A43 0.79916 0.00318 -0.00907 0.00802 -0.00121 0.79795 A44 1.58752 -0.00116 0.00570 -0.00925 -0.00375 1.58377 A45 1.13626 0.00309 0.04060 0.03967 0.08106 1.21731 A46 2.12418 0.00100 0.01155 0.01478 0.02657 2.15075 A47 0.82829 0.00301 -0.00895 0.00447 -0.00543 0.82286 A48 1.50364 -0.00054 0.00023 -0.00288 -0.00218 1.50146 A49 1.83093 0.00411 0.03726 0.03751 0.07406 1.90500 A50 2.28536 0.00225 -0.00500 0.00050 -0.00504 2.28032 A51 1.39356 -0.00163 0.01760 0.00691 0.02501 1.41858 A52 2.00665 0.00249 -0.01669 0.00884 -0.01021 1.99644 A53 2.09522 0.00071 -0.00872 0.00367 -0.00580 2.08942 A54 2.16408 -0.00368 0.01704 -0.02144 -0.01223 2.15186 A55 0.88714 0.00469 -0.01011 0.01146 0.00084 0.88798 A56 1.02515 0.00343 -0.01380 -0.00036 -0.01463 1.01052 A57 1.68062 0.00234 -0.00408 0.00394 -0.00045 1.68018 A58 2.06147 -0.00091 -0.00849 -0.01171 -0.02040 2.04107 A59 1.02178 0.00395 -0.01465 0.00415 -0.01075 1.01102 A60 0.98621 0.00223 -0.01649 -0.00859 -0.02446 0.96176 A61 1.90649 0.00171 -0.01048 -0.00497 -0.01553 1.89096 A62 1.67573 -0.00174 -0.00301 -0.01142 -0.01397 1.66176 A63 1.75158 0.00181 -0.01546 -0.00657 -0.02266 1.72892 A64 2.01700 -0.00072 -0.00557 -0.00898 -0.01484 2.00216 A65 1.95831 0.00090 -0.02051 -0.01842 -0.03940 1.91892 A66 1.63293 -0.00146 -0.00264 -0.00867 -0.01073 1.62220 A67 2.16307 0.00100 -0.00238 0.00261 -0.00116 2.16191 A68 2.06132 -0.00041 0.00153 -0.00060 0.00045 2.06177 A69 2.05690 -0.00068 -0.00007 -0.00398 -0.00413 2.05277 A70 0.82722 0.00223 -0.00928 0.00156 -0.00800 0.81923 A71 0.85808 0.00212 -0.01176 -0.00468 -0.01722 0.84086 A72 1.44643 -0.00106 0.00118 0.00177 0.00316 1.44959 A73 2.23857 0.00310 0.01025 0.01300 0.02293 2.26150 A74 0.73743 0.00202 -0.01132 0.00121 -0.01063 0.72680 A75 2.17212 0.00078 -0.00412 0.00483 0.00057 2.17268 A76 1.48370 0.00076 0.02003 0.01134 0.03168 1.51538 A77 1.21173 0.00352 0.04198 0.04266 0.08658 1.29832 A78 1.45506 0.00122 0.01662 0.01679 0.03382 1.48888 A79 1.88811 0.00456 0.04263 0.04005 0.08227 1.97038 A80 2.10830 -0.00021 -0.00401 -0.00303 -0.00834 2.09997 A81 2.14773 -0.00328 0.01154 -0.02058 -0.01505 2.13268 A82 2.00647 0.00256 -0.01756 0.01131 -0.01278 1.99368 D1 -3.12518 0.00095 0.00610 0.01456 0.02107 -3.10411 D2 -0.07131 -0.00125 -0.02595 -0.02508 -0.05085 -0.12216 D3 -2.18219 -0.00200 -0.01330 -0.01306 -0.02539 -2.20758 D4 -1.84221 0.00006 -0.01651 -0.00476 -0.02258 -1.86479 D5 0.21259 0.00246 0.07781 0.05936 0.13731 0.34990 D6 -3.01672 0.00026 0.04576 0.01972 0.06539 -2.95133 D7 1.15558 -0.00048 0.05842 0.03174 0.09085 1.24643 D8 1.49556 0.00157 0.05520 0.04004 0.09366 1.58922 D9 -1.30018 0.00174 0.02899 0.02988 0.05860 -1.24157 D10 1.75369 -0.00046 -0.00305 -0.00976 -0.01332 1.74037 D11 -0.35719 -0.00120 0.00960 0.00226 0.01214 -0.34505 D12 -0.01721 0.00085 0.00639 0.01056 0.01495 -0.00226 D13 -0.94498 0.00284 0.01983 0.02805 0.04746 -0.89752 D14 2.10890 0.00064 -0.01222 -0.01159 -0.02447 2.08443 D15 -0.00199 -0.00010 0.00044 0.00043 0.00100 -0.00099 D16 0.33799 0.00195 -0.00278 0.00873 0.00381 0.34180 D17 2.53810 -0.00101 -0.00366 -0.00127 -0.00559 2.53252 D18 2.97964 -0.00065 -0.00209 0.00271 -0.00124 2.97840 D19 2.10191 0.00006 -0.00123 0.00775 0.00553 2.10744 D20 -1.97719 0.00046 -0.00910 -0.00049 -0.01036 -1.98754 D21 0.44006 -0.00088 -0.00320 -0.00985 -0.01304 0.42702 D22 0.88159 -0.00051 -0.00163 -0.00587 -0.00869 0.87290 D23 0.00387 0.00019 -0.00078 -0.00083 -0.00192 0.00195 D24 2.20796 0.00060 -0.00864 -0.00907 -0.01781 2.19015 D25 -3.13465 -0.00128 0.00599 -0.00379 0.00229 -3.13236 D26 -2.69312 -0.00091 0.00756 0.00019 0.00663 -2.68649 D27 2.71234 -0.00021 0.00841 0.00524 0.01341 2.72575 D28 -1.36675 0.00020 0.00055 -0.00300 -0.00248 -1.36924 D29 2.14562 -0.00254 0.01030 -0.01199 -0.00131 2.14430 D30 2.58715 -0.00217 0.01187 -0.00801 0.00303 2.59018 D31 1.70942 -0.00147 0.01273 -0.00297 0.00980 1.71923 D32 -2.36967 -0.00106 0.00486 -0.01121 -0.00608 -2.37576 D33 1.92841 0.00247 -0.00687 0.01408 0.00776 1.93617 D34 -3.13132 0.00038 0.00355 -0.00740 -0.00462 -3.13594 D35 -0.21950 -0.00389 -0.08054 -0.06915 -0.14967 -0.36918 D36 0.94250 -0.00238 -0.01421 -0.02458 -0.03876 0.90375 D37 1.36322 -0.00122 -0.01883 -0.02838 -0.04701 1.31621 D38 0.09798 0.00257 0.03559 0.03187 0.06658 0.16455 D39 3.00980 -0.00170 -0.04850 -0.02988 -0.07848 2.93132 D40 -2.11138 -0.00019 0.01783 0.01469 0.03244 -2.07894 D41 -1.69066 0.00097 0.01321 0.01090 0.02418 -1.66648 D42 2.23598 0.00287 0.01593 0.01652 0.03156 2.26754 D43 -1.13538 -0.00140 -0.06816 -0.04523 -0.11350 -1.24888 D44 0.02663 0.00011 -0.00184 -0.00067 -0.00258 0.02405 D45 0.44734 0.00127 -0.00645 -0.00446 -0.01084 0.43651 D46 1.93013 0.00143 0.01436 0.00699 0.02270 1.95284 D47 -1.44123 -0.00284 -0.06973 -0.05475 -0.12235 -1.56359 D48 -0.27923 -0.00133 -0.00340 -0.01019 -0.01144 -0.29066 D49 0.14149 -0.00017 -0.00802 -0.01398 -0.01970 0.12180 D50 2.68193 -0.00090 0.01246 0.00535 0.01779 2.69973 D51 1.64938 -0.00054 0.02108 0.00921 0.03016 1.67954 D52 2.06052 0.00020 0.00586 0.01329 0.01859 2.07911 D53 -0.05482 -0.00001 0.00332 0.00188 0.00540 -0.04942 D54 -1.39611 -0.00097 -0.00215 -0.01072 -0.01274 -1.40885 D55 -2.42866 -0.00060 0.00648 -0.00687 -0.00037 -2.42904 D56 -2.01753 0.00014 -0.00875 -0.00279 -0.01194 -2.02946 D57 2.15032 -0.00007 -0.01129 -0.01420 -0.02513 2.12519 D58 -3.13719 -0.00180 0.00649 -0.00523 0.00174 -3.13545 D59 2.11344 -0.00144 0.01512 -0.00137 0.01410 2.12755 D60 2.52458 -0.00070 -0.00011 0.00270 0.00254 2.52712 D61 0.40924 -0.00090 -0.00264 -0.00870 -0.01065 0.39859 D62 -2.69370 -0.00077 0.00525 0.00060 0.00436 -2.68935 D63 2.55693 -0.00041 0.01387 0.00446 0.01672 2.57365 D64 2.96806 0.00033 -0.00135 0.00854 0.00516 2.97322 D65 0.85272 0.00012 -0.00389 -0.00287 -0.00803 0.84469 D66 1.12733 -0.00355 -0.01012 -0.02896 -0.03648 1.09085 D67 -2.66316 0.00048 -0.00692 -0.00560 -0.01297 -2.67613 D68 -1.65608 0.00124 -0.01261 -0.00202 -0.01533 -1.67141 D69 0.00400 0.00020 -0.00082 -0.00087 -0.00199 0.00201 D70 -2.15943 0.00021 -0.00032 -0.00331 -0.00265 -2.16208 D71 1.42381 -0.00005 -0.00052 -0.00053 -0.00131 1.42250 D72 2.43089 0.00071 -0.00622 0.00304 -0.00366 2.42722 D73 -2.19222 -0.00033 0.00557 0.00420 0.00967 -2.18255 D74 1.92754 -0.00032 0.00608 0.00176 0.00901 1.93655 D75 -3.06730 0.00093 -0.00285 0.00193 -0.00151 -3.06881 D76 -2.06023 0.00169 -0.00854 0.00550 -0.00386 -2.06409 D77 -0.40015 0.00065 0.00324 0.00666 0.00947 -0.39067 D78 -2.56358 0.00066 0.00375 0.00421 0.00881 -2.55476 D79 2.79106 0.00057 -0.00702 -0.00401 -0.00995 2.78111 D80 -2.48505 0.00133 -0.01272 -0.00044 -0.01230 -2.49735 D81 -0.82497 0.00029 -0.00093 0.00072 0.00103 -0.82394 D82 -2.98840 0.00030 -0.00043 -0.00173 0.00037 -2.98803 D83 -0.43335 0.00008 0.00701 0.00683 0.01354 -0.41982 D84 -0.87853 0.00008 0.00827 0.00663 0.01551 -0.86302 D85 -0.05476 -0.00004 0.00320 0.00177 0.00521 -0.04955 D86 -2.29215 -0.00044 0.01692 0.01293 0.02957 -2.26258 D87 -2.52910 0.00022 0.00107 -0.00570 -0.00419 -2.53330 D88 -2.97428 0.00022 0.00234 -0.00589 -0.00222 -2.97650 D89 -2.15052 0.00010 -0.00274 -0.01076 -0.01251 -2.16303 D90 1.89529 -0.00030 0.01099 0.00040 0.01184 1.90713 D91 -3.06450 -0.00003 -0.00197 -0.00362 -0.00566 -3.07016 D92 2.77350 -0.00003 -0.00070 -0.00382 -0.00369 2.76981 D93 -2.68591 -0.00015 -0.00578 -0.00869 -0.01399 -2.69990 D94 1.35989 -0.00055 0.00795 0.00248 0.01037 1.37026 D95 -2.03527 0.00151 -0.02102 -0.00016 -0.02110 -2.05636 D96 -2.48045 0.00150 -0.01975 -0.00035 -0.01912 -2.49957 D97 -1.65668 0.00139 -0.02483 -0.00522 -0.02942 -1.68610 D98 2.38912 0.00099 -0.01110 0.00594 -0.00506 2.38406 D99 1.98930 0.00236 -0.00841 0.01454 0.00736 1.99666 D100 0.99426 -0.00398 -0.00073 -0.02505 -0.02464 0.96963 D101 -0.31141 -0.00192 0.00642 -0.00374 0.00232 -0.30909 D102 0.02738 -0.00017 0.00420 0.00307 0.00551 0.03289 D103 -1.17730 -0.00007 0.01209 0.01422 0.02593 -1.15137 D104 1.89659 -0.00167 -0.01260 -0.02098 -0.03402 1.86257 D105 0.02684 0.00012 -0.00170 -0.00064 -0.00246 0.02438 D106 0.36563 0.00188 -0.00392 0.00618 0.00073 0.36636 D107 -0.83904 0.00198 0.00397 0.01733 0.02115 -0.81790 D108 2.23484 0.00038 -0.02072 -0.01787 -0.03880 2.19604 D109 -2.27206 -0.00175 -0.00428 -0.00649 -0.01035 -2.28242 D110 -1.93328 0.00000 -0.00650 0.00033 -0.00716 -1.94044 D111 -3.13795 0.00011 0.00139 0.01148 0.01326 -3.12470 D112 -0.06406 -0.00149 -0.02330 -0.02372 -0.04669 -0.11076 D113 1.07813 0.00083 0.07228 0.04577 0.11864 1.19677 D114 1.41692 0.00258 0.07005 0.05259 0.12183 1.53875 D115 0.21224 0.00269 0.07794 0.06374 0.14225 0.35449 D116 -2.99705 0.00109 0.05326 0.02853 0.08230 -2.91476 D117 -0.00191 -0.00011 0.00043 0.00039 0.00095 -0.00096 D118 0.41812 0.00130 -0.01008 -0.00161 -0.01165 0.40647 D119 2.27910 0.00288 0.01233 0.01633 0.02797 2.30707 D120 -1.09069 -0.00184 -0.07113 -0.04913 -0.12030 -1.21099 D121 -0.32348 -0.00174 0.00324 -0.00559 -0.00098 -0.32447 D122 0.09655 -0.00034 -0.00728 -0.00759 -0.01358 0.08296 D123 1.95753 0.00124 0.01513 0.01035 0.02604 1.98357 D124 -1.41226 -0.00348 -0.06833 -0.05511 -0.12224 -1.53450 D125 0.86475 -0.00193 -0.01041 -0.02081 -0.03078 0.83397 D126 1.28478 -0.00052 -0.02092 -0.02280 -0.04339 1.24140 D127 -3.13742 0.00106 0.00148 -0.00486 -0.00376 -3.14118 D128 -0.22402 -0.00366 -0.08197 -0.07032 -0.15204 -0.37606 D129 -2.20929 -0.00034 0.01420 0.01419 0.02871 -2.18058 D130 -1.78926 0.00107 0.00368 0.01220 0.01611 -1.77315 D131 0.07172 0.00264 0.02609 0.03013 0.05573 0.12745 D132 2.98512 -0.00207 -0.05737 -0.03533 -0.09254 2.89257 Item Value Threshold Converged? Maximum Force 0.015994 0.000450 NO RMS Force 0.002533 0.000300 NO Maximum Displacement 0.134118 0.001800 NO RMS Displacement 0.022714 0.001200 NO Predicted change in Energy=-9.399655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627209 -0.011314 -1.294131 2 1 0 1.221411 -0.138354 -2.179474 3 1 0 -0.345272 -0.439888 -1.335120 4 6 0 0.972311 0.922788 -0.370071 5 6 0 0.285381 1.115708 0.809978 6 1 0 1.908270 1.441347 -0.495300 7 1 0 0.606448 1.876789 1.499207 8 1 0 -0.723509 0.796354 0.938096 9 6 0 1.321195 -1.850080 -0.197355 10 1 0 0.983944 -2.640829 -0.844793 11 1 0 2.296524 -1.486123 -0.419355 12 6 0 0.701160 -1.645261 0.997064 13 6 0 1.050099 -0.645373 1.884153 14 1 0 -0.182712 -2.219778 1.215220 15 1 0 0.521496 -0.535551 2.812697 16 1 0 2.009518 -0.184564 1.870520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073801 0.000000 3 H 1.063519 1.805091 0.000000 4 C 1.358503 2.112348 2.127024 0.000000 5 C 2.411286 3.374262 2.723792 1.378987 0.000000 6 H 2.095107 2.409081 3.053325 1.077314 2.107976 7 H 3.371661 4.239301 3.782349 2.130298 1.075809 8 H 2.731227 3.791521 2.615122 2.145482 1.065955 9 C 2.250687 2.620831 2.461760 2.800062 3.299020 10 H 2.691377 2.846075 2.617513 3.595117 4.163872 11 H 2.393096 2.463811 2.985350 2.749331 3.510766 12 C 2.815107 3.554128 2.826133 2.921893 2.798361 13 C 3.268387 4.098717 3.514683 2.747126 2.200012 14 H 3.439496 4.222303 3.114269 3.704450 3.392463 15 H 4.141501 5.056621 4.238493 3.529872 2.606394 16 H 3.457717 4.126220 3.985768 2.705970 2.405848 6 7 8 9 10 6 H 0.000000 7 H 2.421241 0.000000 8 H 3.065437 1.803045 0.000000 9 C 3.356624 4.156770 3.531809 0.000000 10 H 4.200082 5.103500 4.231822 1.076196 0.000000 11 H 2.954080 4.224501 4.021563 1.064432 1.799225 12 C 3.634751 3.558926 2.827480 1.361261 2.112714 13 C 3.279124 2.589654 2.473719 2.420225 3.381327 14 H 4.549937 4.181541 3.076737 2.096136 2.404585 15 H 4.095621 2.748064 2.614983 3.380520 4.245384 16 H 2.872445 2.521042 3.049762 2.742962 3.802363 11 12 13 14 15 11 H 0.000000 12 C 2.139335 0.000000 13 C 2.750742 1.381471 0.000000 14 H 3.058872 1.076519 2.108565 0.000000 15 H 3.807948 2.135476 1.074093 2.425791 0.000000 16 H 2.649520 2.146709 1.064431 3.062252 1.795855 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 1.030621 1.261366 0.246822 2 1 0 1.244548 2.180819 -0.264929 3 1 0 0.770410 1.363255 1.272971 4 6 0 1.418730 0.075828 -0.291140 5 6 0 1.143421 -1.146997 0.283759 6 1 0 1.836330 0.079743 -1.284216 7 1 0 1.483471 -2.051079 -0.189914 8 1 0 0.909840 -1.247743 1.318917 9 6 0 -1.165649 1.151899 -0.232774 10 1 0 -1.548844 2.029307 0.258667 11 1 0 -0.847339 1.313495 -1.235560 12 6 0 -1.443821 -0.080743 0.273434 13 6 0 -0.981190 -1.260903 -0.275799 14 1 0 -1.957821 -0.137531 1.217612 15 1 0 -1.236504 -2.203665 0.171068 16 1 0 -0.666771 -1.329295 -1.290431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5866899 3.6564083 2.3162357 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 228.1671780619 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) = -231.609501177 A.U. after 14 cycles Convg = 0.6746D-08 -V/T = 2.0015 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 0.004309225 -0.015154121 -0.004628055 2 1 -0.000959203 0.000710752 -0.000988063 3 1 -0.007506335 0.002625245 -0.000758840 4 6 -0.001966473 0.016370032 -0.006605325 5 6 0.008406643 -0.017046572 0.022044186 6 1 0.000482249 -0.002187524 0.001384120 7 1 -0.000840643 0.000344962 -0.001723361 8 1 -0.005941506 0.001577176 -0.005022985 9 6 -0.001243800 0.002934351 -0.014468227 10 1 -0.000373740 0.001681748 -0.000135808 11 1 0.007002376 -0.002129841 0.006079308 12 6 0.002761854 -0.010974149 0.011125607 13 6 -0.010586571 0.026165132 -0.005697182 14 1 -0.002072084 0.003051965 -0.002223636 15 1 -0.000119458 -0.002232158 0.000461880 16 1 0.008647465 -0.005736999 0.001156382 ------------------------------------------------------------------- Cartesian Forces: Max 0.026165132 RMS 0.008035152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006878206 RMS 0.001383997 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.12D-02 DEPred=-9.40D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 7.80D-01 DXNew= 8.4853D-01 2.3407D+00 Trust test= 1.19D+00 RLast= 7.80D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01090 0.01769 0.01889 0.02586 0.02854 Eigenvalues --- 0.03363 0.03967 0.04036 0.04117 0.04254 Eigenvalues --- 0.04317 0.04777 0.04833 0.04892 0.04972 Eigenvalues --- 0.05661 0.05862 0.06256 0.06401 0.06548 Eigenvalues --- 0.06593 0.09012 0.09326 0.10005 0.10265 Eigenvalues --- 0.12056 0.25544 0.26013 0.26413 0.26664 Eigenvalues --- 0.27624 0.28104 0.28429 0.30188 0.31778 Eigenvalues --- 0.31855 0.32943 0.34481 0.36538 0.36541 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.82977515D-04 EMin= 1.09018983D-02 Quartic linear search produced a step of 0.91731. Iteration 1 RMS(Cart)= 0.02188436 RMS(Int)= 0.00294445 Iteration 2 RMS(Cart)= 0.00140500 RMS(Int)= 0.00179870 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00179868 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00179868 Iteration 1 RMS(Cart)= 0.00003619 RMS(Int)= 0.00013509 Iteration 2 RMS(Cart)= 0.00002874 RMS(Int)= 0.00014572 Iteration 3 RMS(Cart)= 0.00002283 RMS(Int)= 0.00016689 Iteration 4 RMS(Cart)= 0.00001813 RMS(Int)= 0.00018919 Iteration 5 RMS(Cart)= 0.00001440 RMS(Int)= 0.00020925 Iteration 6 RMS(Cart)= 0.00001143 RMS(Int)= 0.00022628 Iteration 7 RMS(Cart)= 0.00000908 RMS(Int)= 0.00024034 Iteration 8 RMS(Cart)= 0.00000721 RMS(Int)= 0.00025180 Iteration 9 RMS(Cart)= 0.00000573 RMS(Int)= 0.00026105 Iteration 10 RMS(Cart)= 0.00000455 RMS(Int)= 0.00026848 Iteration 11 RMS(Cart)= 0.00000361 RMS(Int)= 0.00027443 Iteration 12 RMS(Cart)= 0.00000287 RMS(Int)= 0.00027919 Iteration 13 RMS(Cart)= 0.00000228 RMS(Int)= 0.00028299 Iteration 14 RMS(Cart)= 0.00000181 RMS(Int)= 0.00028602 Iteration 15 RMS(Cart)= 0.00000144 RMS(Int)= 0.00028843 Iteration 16 RMS(Cart)= 0.00000114 RMS(Int)= 0.00029035 Iteration 17 RMS(Cart)= 0.00000091 RMS(Int)= 0.00029187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02919 0.00070 0.00256 -0.00083 0.00217 2.03136 R2 2.00976 0.00305 0.01377 0.00038 0.01562 2.02538 R3 2.56720 0.00688 0.02782 -0.00777 0.01783 2.58503 R4 4.25318 -0.00200 0.00001 0.00000 -0.00007 4.25311 R5 5.08597 -0.00225 -0.00883 -0.01466 -0.02407 5.06190 R6 4.52230 0.00158 0.14677 0.01937 0.16794 4.69023 R7 5.31978 0.00184 0.06856 -0.00688 0.06134 5.38112 R8 4.95265 -0.00084 0.04058 -0.00278 0.03744 4.99010 R9 4.65205 0.00125 0.11414 0.01034 0.12549 4.77754 R10 5.34062 0.00204 0.17671 -0.01268 0.16652 5.50714 R11 2.60591 0.00523 0.02398 -0.00523 0.01705 2.62296 R12 2.03583 -0.00079 -0.00105 -0.00186 -0.00291 2.03292 R13 5.29135 0.00179 0.03529 -0.00389 0.02956 5.32091 R14 5.19548 0.00184 0.16574 -0.00684 0.16290 5.35838 R15 5.19132 0.00013 0.08844 -0.00333 0.08407 5.27538 R16 5.11354 0.00178 0.24647 0.00275 0.25238 5.36592 R17 2.03298 0.00039 -0.00029 -0.00154 -0.00115 2.03184 R18 2.01436 0.00258 0.01235 -0.00019 0.01429 2.02865 R19 5.28814 -0.00060 0.01936 -0.00627 0.01160 5.29974 R20 4.15742 -0.00491 -0.00001 0.00000 -0.00006 4.15736 R21 4.92537 -0.00266 0.04938 -0.00080 0.04842 4.97379 R22 4.54639 0.00064 0.16609 0.02055 0.18688 4.73327 R23 4.89374 -0.00309 0.02076 0.00003 0.02019 4.91392 R24 5.34316 0.00054 0.13565 -0.01017 0.12919 5.47236 R25 4.67465 -0.00034 0.12256 0.01168 0.13634 4.81099 R26 2.03372 0.00028 0.00170 -0.00393 -0.00136 2.03236 R27 2.01148 0.00186 0.01354 -0.00143 0.01555 2.02704 R28 2.57241 0.00604 0.01588 0.00234 0.01596 2.58837 R29 2.61060 0.00446 0.01980 -0.00362 0.01362 2.62422 R30 2.03433 -0.00038 -0.00061 -0.00067 -0.00128 2.03305 R31 2.02974 0.00129 0.00316 -0.00113 0.00261 2.03235 R32 2.01148 0.00284 0.01924 -0.00404 0.01893 2.03042 A1 2.01146 0.00147 -0.00880 0.01107 -0.00186 2.00961 A2 2.09625 0.00036 -0.00291 -0.00311 -0.00723 2.08902 A3 1.51949 0.00012 0.02037 -0.00246 0.01793 1.53742 A4 1.41261 0.00099 0.02758 0.00697 0.03508 1.44769 A5 2.19919 0.00144 0.01636 0.00052 0.01600 2.21519 A6 2.13600 -0.00213 -0.01029 -0.00920 -0.02419 2.11181 A7 1.30147 0.00138 0.05392 0.00907 0.06393 1.36541 A8 1.98623 0.00182 0.05099 0.00744 0.05732 2.04355 A9 2.12299 -0.00004 0.01052 0.00172 0.01216 2.13515 A10 1.40890 -0.00113 0.00937 0.00256 0.01244 1.42134 A11 0.71423 0.00107 -0.00434 0.00368 -0.00219 0.71204 A12 0.78633 0.00127 -0.00344 0.00163 -0.00248 0.78385 A13 0.83181 0.00061 -0.01351 -0.00400 -0.01931 0.81250 A14 2.15523 0.00014 -0.00344 -0.00405 -0.00961 2.14562 A15 2.06304 -0.00016 0.00220 -0.00006 0.00140 2.06443 A16 1.74452 0.00073 -0.01185 -0.00189 -0.01419 1.73033 A17 1.95974 0.00007 -0.03080 -0.00771 -0.03936 1.92038 A18 2.05433 -0.00016 -0.00553 0.00311 -0.00378 2.05055 A19 1.71916 0.00016 -0.02934 -0.00054 -0.03067 1.68850 A20 1.95827 -0.00057 -0.04731 -0.00716 -0.05574 1.90253 A21 1.95583 -0.00015 -0.00648 -0.00867 -0.01564 1.94019 A22 1.57201 -0.00046 -0.00487 -0.00950 -0.01326 1.55875 A23 1.92363 -0.00014 -0.01275 -0.00543 -0.01858 1.90505 A24 1.53101 -0.00065 -0.00627 -0.00473 -0.00923 1.52178 A25 0.90277 0.00185 -0.00485 -0.00138 -0.00737 0.89540 A26 1.04247 0.00105 -0.02061 -0.00857 -0.03051 1.01196 A27 1.04825 0.00108 -0.02018 -0.00856 -0.03003 1.01822 A28 1.01416 -0.00007 -0.03618 -0.01754 -0.05336 0.96081 A29 2.09271 -0.00039 -0.00672 -0.00320 -0.01246 2.08026 A30 2.13224 -0.00230 -0.01762 -0.01335 -0.03921 2.09304 A31 1.41534 -0.00007 0.02742 0.00201 0.03029 1.44563 A32 2.12207 0.00105 0.02980 -0.00027 0.02967 2.15175 A33 2.00139 0.00166 -0.00847 0.01414 0.00027 2.00166 A34 2.22790 0.00165 0.01393 0.00064 0.01369 2.24158 A35 1.49962 0.00056 0.01584 0.00302 0.01883 1.51845 A36 1.45661 0.00092 0.01521 0.00694 0.02378 1.48038 A37 1.37309 0.00182 0.06309 0.00918 0.07387 1.44696 A38 2.05260 0.00259 0.05434 0.00594 0.05987 2.11247 A39 0.80944 0.00119 -0.00275 -0.00215 -0.00558 0.80386 A40 0.83768 0.00089 -0.00701 -0.00511 -0.01473 0.82295 A41 0.72869 0.00150 -0.01333 0.00237 -0.01238 0.71631 A42 0.72357 0.00107 -0.00999 0.00222 -0.00850 0.71506 A43 0.79795 0.00141 -0.00111 -0.00181 -0.00333 0.79462 A44 1.58377 -0.00051 -0.00344 -0.00772 -0.01143 1.57234 A45 1.21731 0.00210 0.07436 0.01667 0.09224 1.30955 A46 2.15075 0.00015 0.02437 -0.00368 0.02140 2.17215 A47 0.82286 0.00116 -0.00498 -0.00386 -0.01026 0.81259 A48 1.50146 -0.00008 -0.00200 -0.00180 -0.00346 1.49801 A49 1.90500 0.00249 0.06794 0.01321 0.08128 1.98627 A50 2.28032 0.00095 -0.00462 -0.00840 -0.01392 2.26640 A51 1.41858 -0.00104 0.02295 0.00017 0.02424 1.44282 A52 1.99644 0.00197 -0.00937 0.01597 0.00447 2.00091 A53 2.08942 0.00042 -0.00532 0.00098 -0.00510 2.08431 A54 2.15186 -0.00277 -0.01122 -0.01670 -0.03677 2.11509 A55 0.88798 0.00215 0.00077 -0.00225 -0.00270 0.88528 A56 1.01052 0.00139 -0.01342 -0.00692 -0.02166 0.98885 A57 1.68018 0.00070 -0.00041 -0.00148 -0.00290 1.67728 A58 2.04107 -0.00066 -0.01872 -0.01426 -0.03265 2.00842 A59 1.01102 0.00167 -0.00987 -0.00547 -0.01649 0.99453 A60 0.96176 0.00058 -0.02244 -0.01199 -0.03462 0.92713 A61 1.89096 0.00028 -0.01425 -0.00357 -0.01879 1.87217 A62 1.66176 -0.00110 -0.01281 -0.01505 -0.02675 1.63501 A63 1.72892 0.00095 -0.02079 -0.00145 -0.02348 1.70544 A64 2.00216 -0.00056 -0.01361 -0.01166 -0.02514 1.97702 A65 1.91892 0.00035 -0.03614 -0.00442 -0.04185 1.87707 A66 1.62220 -0.00098 -0.00984 -0.01211 -0.02070 1.60150 A67 2.16191 0.00027 -0.00106 -0.00698 -0.01006 2.15185 A68 2.06177 -0.00026 0.00042 0.00145 0.00085 2.06262 A69 2.05277 -0.00014 -0.00379 0.00432 0.00036 2.05312 A70 0.81923 0.00120 -0.00733 -0.00176 -0.00982 0.80941 A71 0.84086 0.00099 -0.01579 -0.00478 -0.02200 0.81886 A72 1.44959 -0.00030 0.00290 0.00081 0.00465 1.45424 A73 2.26150 0.00174 0.02103 -0.00091 0.01935 2.28085 A74 0.72680 0.00127 -0.00975 0.00235 -0.00868 0.71811 A75 2.17268 0.00075 0.00052 -0.00231 -0.00155 2.17113 A76 1.51538 0.00061 0.02906 0.00259 0.03200 1.54738 A77 1.29832 0.00245 0.07942 0.01611 0.09751 1.39583 A78 1.48888 0.00082 0.03102 0.00367 0.03512 1.52400 A79 1.97038 0.00302 0.07547 0.01291 0.08797 2.05835 A80 2.09997 -0.00057 -0.00765 -0.00799 -0.01727 2.08270 A81 2.13268 -0.00245 -0.01381 -0.01298 -0.03452 2.09816 A82 1.99368 0.00191 -0.01173 0.01794 -0.00139 1.99229 D1 -3.10411 0.00047 0.01933 -0.00166 0.01804 -3.08607 D2 -0.12216 -0.00087 -0.04665 -0.00882 -0.05499 -0.17715 D3 -2.20758 -0.00113 -0.02329 -0.00070 -0.02277 -2.23035 D4 -1.86479 -0.00002 -0.02071 0.00184 -0.02052 -1.88531 D5 0.34990 0.00138 0.12596 0.00116 0.12549 0.47539 D6 -2.95133 0.00005 0.05998 -0.00601 0.05246 -2.89888 D7 1.24643 -0.00022 0.08334 0.00211 0.08468 1.33111 D8 1.58922 0.00090 0.08592 0.00465 0.08693 1.67615 D9 -1.24157 0.00089 0.05376 -0.00632 0.04727 -1.19430 D10 1.74037 -0.00044 -0.01222 -0.01349 -0.02576 1.71462 D11 -0.34505 -0.00071 0.01114 -0.00537 0.00647 -0.33858 D12 -0.00226 0.00041 0.01371 -0.00283 0.00871 0.00646 D13 -0.89752 0.00156 0.04353 -0.00021 0.04266 -0.85486 D14 2.08443 0.00023 -0.02244 -0.00737 -0.03037 2.05406 D15 -0.00099 -0.00004 0.00092 0.00075 0.00185 0.00086 D16 0.34180 0.00107 0.00349 0.00329 0.00410 0.34590 D17 2.53252 -0.00049 -0.00512 -0.00012 -0.00573 2.52679 D18 2.97840 -0.00011 -0.00114 0.00405 0.00088 2.97927 D19 2.10744 0.00003 0.00508 -0.00334 0.00080 2.10824 D20 -1.98754 0.00001 -0.00950 -0.00614 -0.01613 -2.00368 D21 0.42702 -0.00044 -0.01196 0.00175 -0.01020 0.41682 D22 0.87290 -0.00006 -0.00797 0.00593 -0.00360 0.86930 D23 0.00195 0.00008 -0.00176 -0.00147 -0.00367 -0.00172 D24 2.19015 0.00006 -0.01633 -0.00426 -0.02061 2.16954 D25 -3.13236 -0.00071 0.00210 -0.00464 -0.00227 -3.13463 D26 -2.68649 -0.00033 0.00608 -0.00046 0.00434 -2.68215 D27 2.72575 -0.00019 0.01230 -0.00785 0.00426 2.73001 D28 -1.36924 -0.00021 -0.00228 -0.01065 -0.01267 -1.38191 D29 2.14430 -0.00136 -0.00121 -0.01178 -0.01173 2.13257 D30 2.59018 -0.00098 0.00278 -0.00760 -0.00513 2.58505 D31 1.71923 -0.00084 0.00899 -0.01500 -0.00520 1.71403 D32 -2.37576 -0.00086 -0.00558 -0.01780 -0.02214 -2.39789 D33 1.93617 0.00140 0.00712 0.01349 0.02175 1.95792 D34 -3.13594 0.00059 -0.00424 0.00137 -0.00364 -3.13958 D35 -0.36918 -0.00232 -0.13730 -0.00328 -0.13724 -0.50641 D36 0.90375 -0.00122 -0.03555 0.00020 -0.03504 0.86871 D37 1.31621 -0.00068 -0.04313 -0.00013 -0.04294 1.27327 D38 0.16455 0.00191 0.06107 0.00877 0.06840 0.23295 D39 2.93132 -0.00100 -0.07199 0.00412 -0.06520 2.86612 D40 -2.07894 0.00011 0.02975 0.00760 0.03700 -2.04194 D41 -1.66648 0.00064 0.02218 0.00727 0.02910 -1.63738 D42 2.26754 0.00177 0.02895 -0.00076 0.02703 2.29457 D43 -1.24888 -0.00115 -0.10411 -0.00541 -0.10657 -1.35545 D44 0.02405 -0.00004 -0.00237 -0.00193 -0.00437 0.01968 D45 0.43651 0.00049 -0.00994 -0.00226 -0.01227 0.42424 D46 1.95284 0.00089 0.02082 -0.00594 0.01653 1.96937 D47 -1.56359 -0.00202 -0.11224 -0.01059 -0.11706 -1.68065 D48 -0.29066 -0.00091 -0.01049 -0.00710 -0.01487 -0.30553 D49 0.12180 -0.00038 -0.01807 -0.00744 -0.02277 0.09903 D50 2.69973 -0.00021 0.01632 -0.00283 0.01363 2.71336 D51 1.67954 -0.00043 0.02766 -0.00922 0.01873 1.69827 D52 2.07911 0.00015 0.01706 0.00257 0.01916 2.09827 D53 -0.04942 0.00019 0.00496 0.00405 0.00911 -0.04031 D54 -1.40885 -0.00036 -0.01168 -0.00350 -0.01478 -1.42363 D55 -2.42904 -0.00059 -0.00034 -0.00990 -0.00968 -2.43871 D56 -2.02946 -0.00001 -0.01095 0.00189 -0.00925 -2.03871 D57 2.12519 0.00003 -0.02305 0.00338 -0.01930 2.10589 D58 -3.13545 -0.00082 0.00160 -0.00239 -0.00005 -3.13550 D59 2.12755 -0.00104 0.01294 -0.00879 0.00505 2.13260 D60 2.52712 -0.00046 0.00233 0.00300 0.00548 2.53260 D61 0.39859 -0.00042 -0.00977 0.00448 -0.00457 0.39402 D62 -2.68935 -0.00025 0.00400 0.00145 0.00389 -2.68546 D63 2.57365 -0.00047 0.01534 -0.00494 0.00899 2.58264 D64 2.97322 0.00010 0.00473 0.00685 0.00942 2.98264 D65 0.84469 0.00014 -0.00737 0.00833 -0.00063 0.84405 D66 1.09085 -0.00254 -0.03346 -0.02204 -0.05325 1.03760 D67 -2.67613 0.00007 -0.01190 0.00248 -0.01012 -2.68625 D68 -1.67141 0.00081 -0.01406 0.00927 -0.00618 -1.67759 D69 0.00201 0.00008 -0.00183 -0.00151 -0.00377 -0.00176 D70 -2.16208 0.00042 -0.00243 0.00900 0.00752 -2.15456 D71 1.42250 -0.00010 -0.00120 0.00620 0.00451 1.42701 D72 2.42722 0.00065 -0.00336 0.01299 0.00845 2.43567 D73 -2.18255 -0.00008 0.00887 0.00221 0.01086 -2.17168 D74 1.93655 0.00025 0.00827 0.01272 0.02215 1.95870 D75 -3.06881 0.00018 -0.00138 -0.00132 -0.00344 -3.07226 D76 -2.06409 0.00093 -0.00354 0.00548 0.00050 -2.06359 D77 -0.39067 0.00020 0.00869 -0.00530 0.00291 -0.38777 D78 -2.55476 0.00053 0.00809 0.00521 0.01419 -2.54057 D79 2.78111 -0.00005 -0.00913 -0.00641 -0.01449 2.76662 D80 -2.49735 0.00070 -0.01129 0.00038 -0.01055 -2.50790 D81 -0.82394 -0.00004 0.00095 -0.01039 -0.00814 -0.83208 D82 -2.98803 0.00030 0.00034 0.00011 0.00315 -2.98488 D83 -0.41982 0.00021 0.01242 -0.00131 0.01084 -0.40897 D84 -0.86302 0.00004 0.01423 -0.00493 0.00988 -0.85314 D85 -0.04955 0.00017 0.00478 0.00406 0.00900 -0.04055 D86 -2.26258 0.00013 0.02712 0.00963 0.03614 -2.22644 D87 -2.53330 0.00031 -0.00384 0.00103 -0.00232 -2.53562 D88 -2.97650 0.00014 -0.00204 -0.00259 -0.00329 -2.97979 D89 -2.16303 0.00027 -0.01148 0.00640 -0.00416 -2.16719 D90 1.90713 0.00023 0.01086 0.01196 0.02297 1.93010 D91 -3.07016 -0.00010 -0.00519 -0.00053 -0.00581 -3.07597 D92 2.76981 -0.00026 -0.00338 -0.00415 -0.00678 2.76304 D93 -2.69990 -0.00013 -0.01283 0.00484 -0.00765 -2.70755 D94 1.37026 -0.00017 0.00951 0.01040 0.01948 1.38974 D95 -2.05636 0.00103 -0.01935 0.00681 -0.01307 -2.06944 D96 -2.49957 0.00087 -0.01754 0.00319 -0.01404 -2.51361 D97 -1.68610 0.00100 -0.02699 0.01218 -0.01491 -1.70101 D98 2.38406 0.00096 -0.00464 0.01774 0.01222 2.39628 D99 1.99666 0.00194 0.00675 0.01495 0.02344 2.02010 D100 0.96963 -0.00268 -0.02260 -0.01481 -0.03664 0.93298 D101 -0.30909 -0.00088 0.00213 -0.00633 -0.00442 -0.31351 D102 0.03289 0.00012 0.00506 -0.00415 -0.00118 0.03171 D103 -1.15137 0.00027 0.02378 -0.01031 0.01324 -1.13813 D104 1.86257 -0.00101 -0.03121 -0.02137 -0.05264 1.80993 D105 0.02438 -0.00004 -0.00226 -0.00202 -0.00439 0.01999 D106 0.36636 0.00096 0.00067 0.00016 -0.00115 0.36521 D107 -0.81790 0.00111 0.01940 -0.00600 0.01328 -0.80462 D108 2.19604 -0.00017 -0.03559 -0.01706 -0.05261 2.14343 D109 -2.28242 -0.00065 -0.00950 0.00759 -0.00157 -2.28398 D110 -1.94044 0.00035 -0.00657 0.00976 0.00167 -1.93876 D111 -3.12470 0.00050 0.01216 0.00361 0.01610 -3.10860 D112 -0.11076 -0.00078 -0.04283 -0.00745 -0.04979 -0.16054 D113 1.19677 0.00033 0.10883 0.00357 0.10969 1.30646 D114 1.53875 0.00133 0.11176 0.00575 0.11293 1.65168 D115 0.35449 0.00148 0.13048 -0.00041 0.12736 0.48185 D116 -2.91476 0.00020 0.07549 -0.01147 0.06147 -2.85329 D117 -0.00096 -0.00004 0.00087 0.00072 0.00180 0.00084 D118 0.40647 0.00065 -0.01068 0.00277 -0.00805 0.39842 D119 2.30707 0.00167 0.02566 -0.00276 0.02197 2.32905 D120 -1.21099 -0.00148 -0.11036 -0.00866 -0.11659 -1.32758 D121 -0.32447 -0.00090 -0.00090 -0.00149 -0.00070 -0.32517 D122 0.08296 -0.00021 -0.01246 0.00056 -0.01055 0.07241 D123 1.98357 0.00080 0.02389 -0.00498 0.01947 2.00304 D124 -1.53450 -0.00234 -0.11213 -0.01087 -0.11909 -1.65359 D125 0.83397 -0.00094 -0.02824 0.00601 -0.02182 0.81215 D126 1.24140 -0.00024 -0.03980 0.00806 -0.03167 1.20973 D127 -3.14118 0.00077 -0.00345 0.00252 -0.00164 3.14036 D128 -0.37606 -0.00238 -0.13947 -0.00337 -0.14020 -0.51627 D129 -2.18058 0.00035 0.02634 0.01721 0.04369 -2.13689 D130 -1.77315 0.00104 0.01478 0.01926 0.03384 -1.73931 D131 0.12745 0.00205 0.05113 0.01372 0.06387 0.19132 D132 2.89257 -0.00109 -0.08489 0.00783 -0.07469 2.81788 Item Value Threshold Converged? Maximum Force 0.006279 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.146508 0.001800 NO RMS Displacement 0.022655 0.001200 NO Predicted change in Energy=-3.562806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615840 -0.016353 -1.308410 2 1 0 1.200993 -0.127652 -2.203240 3 1 0 -0.384814 -0.395552 -1.368582 4 6 0 0.951238 0.944796 -0.394652 5 6 0 0.283171 1.105404 0.811358 6 1 0 1.890045 1.456305 -0.514185 7 1 0 0.596460 1.882738 1.484900 8 1 0 -0.752660 0.834630 0.889928 9 6 0 1.328111 -1.838477 -0.195773 10 1 0 0.992346 -2.627566 -0.844811 11 1 0 2.341388 -1.526318 -0.358341 12 6 0 0.716112 -1.657895 1.016226 13 6 0 1.058665 -0.642407 1.899330 14 1 0 -0.181471 -2.214853 1.220136 15 1 0 0.534767 -0.558834 2.834848 16 1 0 2.063285 -0.262092 1.922601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074948 0.000000 3 H 1.071784 1.811963 0.000000 4 C 1.367938 2.117431 2.128405 0.000000 5 C 2.421245 3.383878 2.729691 1.388008 0.000000 6 H 2.103120 2.415910 3.055217 1.075773 2.112401 7 H 3.377796 4.243761 3.780987 2.130333 1.075201 8 H 2.725739 3.782914 2.597985 2.136715 1.073517 9 C 2.250650 2.640645 2.528167 2.815705 3.282171 10 H 2.678640 2.852795 2.674472 3.600848 4.144984 11 H 2.481963 2.580779 3.119519 2.835532 3.539832 12 C 2.847568 3.597460 2.914251 2.969825 2.804502 13 C 3.298126 4.137186 3.581036 2.791613 2.199981 14 H 3.444220 4.241123 3.170594 3.724775 3.377440 15 H 4.179407 5.100206 4.305939 3.586644 2.632015 16 H 3.548932 4.217130 4.104009 2.839522 2.504738 6 7 8 9 10 6 H 0.000000 7 H 2.418997 0.000000 8 H 3.056452 1.809046 0.000000 9 C 3.357490 4.148182 3.557225 0.000000 10 H 4.194422 5.091869 4.247490 1.075477 0.000000 11 H 3.020602 4.250174 4.087222 1.072661 1.808124 12 C 3.663129 3.573522 2.895846 1.369705 2.116607 13 C 3.304669 2.600336 2.545865 2.427475 3.387560 14 H 4.558119 4.179178 3.120039 2.103638 2.410847 15 H 4.136856 2.790599 2.716969 3.384012 4.246047 16 H 2.986775 2.635044 3.193550 2.740981 3.794857 11 12 13 14 15 11 H 0.000000 12 C 2.132667 0.000000 13 C 2.742946 1.388679 0.000000 14 H 3.054584 1.075842 2.114670 0.000000 15 H 3.794253 2.132652 1.075476 2.421299 0.000000 16 H 2.622652 2.141181 1.074450 3.057068 1.804611 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 1.134316 1.190500 0.236542 2 1 0 1.430977 2.087554 -0.276097 3 1 0 0.955028 1.304468 1.287059 4 6 0 1.448041 -0.029712 -0.296295 5 6 0 1.043634 -1.228755 0.274072 6 1 0 1.838921 -0.063249 -1.297981 7 1 0 1.326088 -2.154134 -0.194917 8 1 0 0.889745 -1.292262 1.334602 9 6 0 -1.067368 1.233736 -0.228375 10 1 0 -1.369828 2.141108 0.263401 11 1 0 -0.832724 1.345833 -1.269038 12 6 0 -1.464152 0.026697 0.283200 13 6 0 -1.089267 -1.193380 -0.263887 14 1 0 -1.941552 0.015703 1.247257 15 1 0 -1.437271 -2.103782 0.190768 16 1 0 -0.890607 -1.275748 -1.316594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5583239 3.5865086 2.2860212 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 226.7628089337 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) = -231.613292667 A.U. after 14 cycles Convg = 0.3373D-08 -V/T = 2.0022 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 0.000015760 -0.006622817 -0.000456955 2 1 -0.000793065 -0.000574658 0.000163211 3 1 -0.000246176 -0.000392650 0.001350759 4 6 0.000528833 0.003111849 -0.000050306 5 6 0.004824860 -0.013991370 0.012509504 6 1 0.001442441 -0.001777735 0.000618544 7 1 -0.000615598 -0.000267137 -0.000157561 8 1 0.000617401 -0.001394110 0.000034631 9 6 0.002912792 0.002019840 -0.004537761 10 1 -0.000164338 0.001573260 -0.000864748 11 1 -0.000583964 0.000565427 0.001506234 12 6 -0.000314533 -0.002884712 0.001846447 13 6 -0.003987265 0.018302800 -0.007552115 14 1 -0.002567043 0.002930969 -0.002243223 15 1 -0.000312743 0.000276753 -0.000804396 16 1 -0.000757362 -0.000875708 -0.001362264 ------------------------------------------------------------------- Cartesian Forces: Max 0.018302800 RMS 0.004388269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004239014 RMS 0.000727813 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 Update second derivatives using D2CorX and points 4 5 DE= -3.79D-03 DEPred=-3.56D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 7.54D-01 DXNew= 1.4270D+00 2.2608D+00 Trust test= 1.06D+00 RLast= 7.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01753 0.01876 0.02539 0.02714 Eigenvalues --- 0.03378 0.03942 0.03999 0.04133 0.04277 Eigenvalues --- 0.04379 0.04809 0.04882 0.04915 0.05058 Eigenvalues --- 0.05664 0.05903 0.06252 0.06420 0.06623 Eigenvalues --- 0.06724 0.09055 0.09450 0.10139 0.10389 Eigenvalues --- 0.12293 0.25331 0.25611 0.26139 0.26412 Eigenvalues --- 0.27553 0.27873 0.28254 0.29925 0.31732 Eigenvalues --- 0.31969 0.32974 0.33752 0.36541 0.36551 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.94497876D-04 EMin= 1.13434536D-02 Quartic linear search produced a step of 0.02119. Iteration 1 RMS(Cart)= 0.00367627 RMS(Int)= 0.00003338 Iteration 2 RMS(Cart)= 0.00001508 RMS(Int)= 0.00002695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002695 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03136 0.00021 0.00005 -0.00105 -0.00100 2.03036 R2 2.02538 0.00018 0.00033 -0.00029 0.00008 2.02546 R3 2.58503 0.00232 0.00038 0.00637 0.00674 2.59177 R4 4.25311 -0.00119 0.00000 0.00000 0.00000 4.25311 R5 5.06190 -0.00147 -0.00051 -0.01280 -0.01332 5.04858 R6 4.69023 -0.00020 0.00356 0.00557 0.00917 4.69940 R7 5.38112 -0.00055 0.00130 -0.00522 -0.00396 5.37716 R8 4.99010 -0.00103 0.00079 -0.00462 -0.00382 4.98628 R9 4.77754 -0.00028 0.00266 0.00022 0.00292 4.78046 R10 5.50714 -0.00066 0.00353 -0.01775 -0.01423 5.49291 R11 2.62296 0.00239 0.00036 0.00451 0.00486 2.62782 R12 2.03292 0.00034 -0.00006 0.00092 0.00086 2.03377 R13 5.32091 -0.00012 0.00063 0.00171 0.00229 5.32320 R14 5.35838 -0.00024 0.00345 -0.00572 -0.00222 5.35615 R15 5.27538 -0.00187 0.00178 -0.00251 -0.00075 5.27463 R16 5.36592 -0.00094 0.00535 -0.00684 -0.00145 5.36447 R17 2.03184 0.00088 -0.00002 -0.00130 -0.00132 2.03052 R18 2.02865 0.00045 0.00030 -0.00118 -0.00084 2.02781 R19 5.29974 -0.00157 0.00025 0.00144 0.00165 5.30139 R20 4.15736 -0.00424 0.00000 0.00000 0.00000 4.15736 R21 4.97379 -0.00313 0.00103 -0.00622 -0.00520 4.96859 R22 4.73327 -0.00196 0.00396 0.00309 0.00706 4.74033 R23 4.91392 -0.00278 0.00043 -0.00043 0.00000 4.91392 R24 5.47236 -0.00085 0.00274 -0.01105 -0.00829 5.46407 R25 4.81099 -0.00228 0.00289 -0.00376 -0.00083 4.81016 R26 2.03236 0.00034 -0.00003 -0.00159 -0.00159 2.03076 R27 2.02704 -0.00063 0.00033 -0.00209 -0.00169 2.02534 R28 2.58837 0.00194 0.00034 0.00523 0.00555 2.59392 R29 2.62422 0.00234 0.00029 0.00496 0.00522 2.62944 R30 2.03305 0.00020 -0.00003 0.00054 0.00051 2.03356 R31 2.03235 0.00106 0.00006 -0.00119 -0.00112 2.03124 R32 2.03042 -0.00028 0.00040 -0.00222 -0.00177 2.02865 A1 2.00961 0.00041 -0.00004 0.00406 0.00398 2.01358 A2 2.08902 0.00016 -0.00015 0.00132 0.00116 2.09018 A3 1.53742 -0.00019 0.00038 -0.00554 -0.00516 1.53226 A4 1.44769 0.00037 0.00074 0.00315 0.00392 1.45161 A5 2.21519 0.00047 0.00034 0.00028 0.00060 2.21579 A6 2.11181 -0.00061 -0.00051 -0.00407 -0.00463 2.10718 A7 1.36541 0.00046 0.00135 0.00311 0.00452 1.36993 A8 2.04355 0.00042 0.00121 0.00100 0.00213 2.04568 A9 2.13515 -0.00002 0.00026 0.00058 0.00080 2.13595 A10 1.42134 -0.00051 0.00026 0.00112 0.00139 1.42273 A11 0.71204 0.00026 -0.00005 0.00168 0.00161 0.71365 A12 0.78385 0.00062 -0.00005 0.00251 0.00246 0.78631 A13 0.81250 0.00013 -0.00041 -0.00014 -0.00057 0.81193 A14 2.14562 0.00000 -0.00020 -0.00358 -0.00381 2.14181 A15 2.06443 -0.00014 0.00003 -0.00021 -0.00021 2.06422 A16 1.73033 0.00055 -0.00030 -0.00146 -0.00177 1.72856 A17 1.92038 0.00026 -0.00083 -0.00272 -0.00357 1.91681 A18 2.05055 0.00002 -0.00008 0.00288 0.00278 2.05333 A19 1.68850 0.00006 -0.00065 0.00132 0.00066 1.68915 A20 1.90253 -0.00032 -0.00118 -0.00133 -0.00254 1.89999 A21 1.94019 -0.00032 -0.00033 -0.00739 -0.00772 1.93246 A22 1.55875 -0.00023 -0.00028 -0.00731 -0.00757 1.55118 A23 1.90505 -0.00023 -0.00039 -0.00385 -0.00425 1.90080 A24 1.52178 -0.00026 -0.00020 -0.00378 -0.00396 1.51781 A25 0.89540 0.00094 -0.00016 0.00032 0.00014 0.89554 A26 1.01196 0.00054 -0.00065 -0.00242 -0.00309 1.00888 A27 1.01822 0.00055 -0.00064 -0.00258 -0.00325 1.01497 A28 0.96081 0.00021 -0.00113 -0.00574 -0.00688 0.95393 A29 2.08026 -0.00023 -0.00026 0.00169 0.00140 2.08166 A30 2.09304 -0.00053 -0.00083 -0.00347 -0.00440 2.08864 A31 1.44563 -0.00018 0.00064 -0.00111 -0.00046 1.44517 A32 2.15175 0.00065 0.00063 -0.00202 -0.00140 2.15035 A33 2.00166 0.00015 0.00001 0.00390 0.00385 2.00551 A34 2.24158 0.00099 0.00029 0.00131 0.00159 2.24317 A35 1.51845 0.00016 0.00040 -0.00105 -0.00064 1.51781 A36 1.48038 0.00048 0.00050 0.00378 0.00431 1.48469 A37 1.44696 0.00051 0.00157 0.00008 0.00168 1.44864 A38 2.11247 0.00093 0.00127 -0.00185 -0.00062 2.11184 A39 0.80386 0.00091 -0.00012 0.00066 0.00053 0.80439 A40 0.82295 0.00049 -0.00031 -0.00064 -0.00098 0.82196 A41 0.71631 0.00068 -0.00026 0.00120 0.00091 0.71722 A42 0.71506 0.00028 -0.00018 0.00111 0.00092 0.71599 A43 0.79462 0.00060 -0.00007 0.00149 0.00142 0.79603 A44 1.57234 -0.00044 -0.00024 -0.00951 -0.00976 1.56259 A45 1.30955 0.00082 0.00195 0.00769 0.00969 1.31924 A46 2.17215 -0.00022 0.00045 -0.00339 -0.00296 2.16919 A47 0.81259 0.00037 -0.00022 0.00001 -0.00022 0.81237 A48 1.49801 -0.00014 -0.00007 -0.00278 -0.00282 1.49519 A49 1.98627 0.00082 0.00172 0.00515 0.00681 1.99308 A50 2.26640 0.00019 -0.00029 -0.00542 -0.00573 2.26067 A51 1.44282 -0.00064 0.00051 -0.00130 -0.00077 1.44205 A52 2.00091 0.00066 0.00009 0.00592 0.00601 2.00692 A53 2.08431 0.00024 -0.00011 0.00205 0.00191 2.08622 A54 2.11509 -0.00086 -0.00078 -0.00454 -0.00541 2.10968 A55 0.88528 0.00104 -0.00006 0.00141 0.00135 0.88663 A56 0.98885 0.00084 -0.00046 0.00001 -0.00046 0.98839 A57 1.67728 0.00003 -0.00006 0.00011 0.00004 1.67732 A58 2.00842 -0.00062 -0.00069 -0.01208 -0.01277 1.99565 A59 0.99453 0.00083 -0.00035 0.00016 -0.00020 0.99433 A60 0.92713 0.00062 -0.00073 -0.00188 -0.00262 0.92452 A61 1.87217 -0.00014 -0.00040 -0.00013 -0.00053 1.87164 A62 1.63501 -0.00069 -0.00057 -0.01296 -0.01352 1.62149 A63 1.70544 0.00077 -0.00050 0.00126 0.00074 1.70619 A64 1.97702 -0.00059 -0.00053 -0.01020 -0.01073 1.96629 A65 1.87707 0.00070 -0.00089 0.00209 0.00118 1.87825 A66 1.60150 -0.00073 -0.00044 -0.01065 -0.01107 1.59043 A67 2.15185 -0.00008 -0.00021 -0.00628 -0.00653 2.14532 A68 2.06262 -0.00010 0.00002 0.00200 0.00200 2.06462 A69 2.05312 0.00005 0.00001 0.00303 0.00301 2.05614 A70 0.80941 0.00093 -0.00021 0.00134 0.00113 0.81054 A71 0.81886 0.00077 -0.00047 0.00032 -0.00016 0.81871 A72 1.45424 -0.00007 0.00010 0.00023 0.00034 1.45457 A73 2.28085 0.00078 0.00041 -0.00182 -0.00142 2.27943 A74 0.71811 0.00068 -0.00018 0.00078 0.00058 0.71870 A75 2.17113 0.00074 -0.00003 -0.00098 -0.00103 2.17010 A76 1.54738 -0.00006 0.00068 -0.00389 -0.00321 1.54418 A77 1.39583 0.00103 0.00207 0.00537 0.00748 1.40330 A78 1.52400 -0.00002 0.00074 -0.00106 -0.00031 1.52369 A79 2.05835 0.00147 0.00186 0.00331 0.00514 2.06349 A80 2.08270 -0.00036 -0.00037 -0.00150 -0.00189 2.08081 A81 2.09816 -0.00088 -0.00073 -0.00347 -0.00429 2.09387 A82 1.99229 0.00050 -0.00003 0.00599 0.00588 1.99817 D1 -3.08607 0.00030 0.00038 -0.00258 -0.00218 -3.08825 D2 -0.17715 -0.00032 -0.00117 -0.00680 -0.00795 -0.18510 D3 -2.23035 -0.00036 -0.00048 -0.00097 -0.00142 -2.23177 D4 -1.88531 -0.00010 -0.00043 -0.00049 -0.00093 -1.88624 D5 0.47539 0.00033 0.00266 -0.00714 -0.00450 0.47089 D6 -2.89888 -0.00029 0.00111 -0.01137 -0.01027 -2.90915 D7 1.33111 -0.00033 0.00179 -0.00553 -0.00374 1.32737 D8 1.67615 -0.00007 0.00184 -0.00505 -0.00324 1.67291 D9 -1.19430 0.00015 0.00100 -0.00892 -0.00794 -1.20224 D10 1.71462 -0.00047 -0.00055 -0.01314 -0.01371 1.70091 D11 -0.33858 -0.00051 0.00014 -0.00731 -0.00718 -0.34576 D12 0.00646 -0.00025 0.00018 -0.00682 -0.00668 -0.00023 D13 -0.85486 0.00059 0.00090 -0.00124 -0.00034 -0.85520 D14 2.05406 -0.00003 -0.00064 -0.00547 -0.00611 2.04795 D15 0.00086 -0.00007 0.00004 0.00037 0.00042 0.00128 D16 0.34590 0.00019 0.00009 0.00085 0.00091 0.34681 D17 2.52679 -0.00014 -0.00012 0.00429 0.00416 2.53095 D18 2.97927 -0.00018 0.00002 0.00494 0.00493 2.98420 D19 2.10824 0.00008 0.00002 0.00191 0.00191 2.11016 D20 -2.00368 -0.00012 -0.00034 0.00016 -0.00015 -2.00383 D21 0.41682 -0.00007 -0.00022 0.00164 0.00142 0.41824 D22 0.86930 -0.00011 -0.00008 0.00229 0.00218 0.87149 D23 -0.00172 0.00015 -0.00008 -0.00074 -0.00083 -0.00255 D24 2.16954 -0.00005 -0.00044 -0.00249 -0.00289 2.16665 D25 -3.13463 -0.00034 -0.00005 -0.00656 -0.00662 -3.14125 D26 -2.68215 -0.00038 0.00009 -0.00590 -0.00585 -2.68800 D27 2.73001 -0.00013 0.00009 -0.00893 -0.00886 2.72115 D28 -1.38191 -0.00033 -0.00027 -0.01068 -0.01093 -1.39284 D29 2.13257 -0.00035 -0.00025 -0.00793 -0.00815 2.12442 D30 2.58505 -0.00039 -0.00011 -0.00728 -0.00739 2.57767 D31 1.71403 -0.00013 -0.00011 -0.01030 -0.01040 1.70363 D32 -2.39789 -0.00033 -0.00047 -0.01205 -0.01246 -2.41036 D33 1.95792 0.00045 0.00046 0.01048 0.01095 1.96887 D34 -3.13958 0.00055 -0.00008 0.00155 0.00146 -3.13813 D35 -0.50641 -0.00075 -0.00291 0.00730 0.00442 -0.50199 D36 0.86871 -0.00044 -0.00074 0.00017 -0.00057 0.86814 D37 1.27327 0.00001 -0.00091 0.00319 0.00228 1.27555 D38 0.23295 0.00118 0.00145 0.00613 0.00756 0.24051 D39 2.86612 -0.00012 -0.00138 0.01187 0.01052 2.87664 D40 -2.04194 0.00020 0.00078 0.00475 0.00553 -2.03641 D41 -1.63738 0.00064 0.00062 0.00776 0.00838 -1.62900 D42 2.29457 0.00085 0.00057 -0.00069 -0.00014 2.29443 D43 -1.35545 -0.00045 -0.00226 0.00505 0.00282 -1.35262 D44 0.01968 -0.00014 -0.00009 -0.00207 -0.00217 0.01751 D45 0.42424 0.00031 -0.00026 0.00094 0.00068 0.42492 D46 1.96937 0.00072 0.00035 -0.00223 -0.00187 1.96750 D47 -1.68065 -0.00057 -0.00248 0.00351 0.00110 -1.67955 D48 -0.30553 -0.00026 -0.00031 -0.00361 -0.00389 -0.30942 D49 0.09903 0.00018 -0.00048 -0.00060 -0.00104 0.09799 D50 2.71336 -0.00012 0.00029 -0.00639 -0.00610 2.70725 D51 1.69827 -0.00002 0.00040 -0.00730 -0.00689 1.69139 D52 2.09827 0.00013 0.00041 0.00385 0.00424 2.10252 D53 -0.04031 0.00032 0.00019 0.00431 0.00451 -0.03580 D54 -1.42363 -0.00019 -0.00031 -0.00529 -0.00559 -1.42922 D55 -2.43871 -0.00009 -0.00020 -0.00619 -0.00638 -2.44509 D56 -2.03871 0.00006 -0.00020 0.00495 0.00476 -2.03396 D57 2.10589 0.00025 -0.00041 0.00542 0.00502 2.11091 D58 -3.13550 -0.00039 0.00000 -0.00589 -0.00589 -3.14139 D59 2.13260 -0.00029 0.00011 -0.00680 -0.00667 2.12593 D60 2.53260 -0.00014 0.00012 0.00435 0.00446 2.53706 D61 0.39402 0.00005 -0.00010 0.00481 0.00473 0.39874 D62 -2.68546 -0.00042 0.00008 -0.00457 -0.00451 -2.68997 D63 2.58264 -0.00033 0.00019 -0.00547 -0.00529 2.57735 D64 2.98264 -0.00017 0.00020 0.00567 0.00584 2.98848 D65 0.84405 0.00001 -0.00001 0.00614 0.00610 0.85016 D66 1.03760 -0.00089 -0.00113 -0.01122 -0.01232 1.02527 D67 -2.68625 0.00011 -0.00021 0.00532 0.00509 -2.68116 D68 -1.67759 0.00022 -0.00013 0.00562 0.00546 -1.67212 D69 -0.00176 0.00015 -0.00008 -0.00075 -0.00085 -0.00261 D70 -2.15456 0.00039 0.00016 0.00188 0.00204 -2.15252 D71 1.42701 0.00007 0.00010 0.00800 0.00809 1.43510 D72 2.43567 0.00019 0.00018 0.00830 0.00846 2.44413 D73 -2.17168 0.00011 0.00023 0.00193 0.00215 -2.16954 D74 1.95870 0.00035 0.00047 0.00456 0.00504 1.96374 D75 -3.07226 0.00000 -0.00007 0.00137 0.00129 -3.07097 D76 -2.06359 0.00011 0.00001 0.00167 0.00166 -2.06194 D77 -0.38777 0.00004 0.00006 -0.00470 -0.00465 -0.39242 D78 -2.54057 0.00028 0.00030 -0.00207 -0.00176 -2.54233 D79 2.76662 0.00022 -0.00031 0.00012 -0.00017 2.76645 D80 -2.50790 0.00033 -0.00022 0.00042 0.00020 -2.50770 D81 -0.83208 0.00026 -0.00017 -0.00595 -0.00611 -0.83819 D82 -2.98488 0.00050 0.00007 -0.00332 -0.00322 -2.98810 D83 -0.40897 0.00010 0.00023 -0.00206 -0.00183 -0.41080 D84 -0.85314 0.00023 0.00021 -0.00342 -0.00320 -0.85634 D85 -0.04055 0.00031 0.00019 0.00434 0.00453 -0.03601 D86 -2.22644 0.00023 0.00077 0.00597 0.00671 -2.21973 D87 -2.53562 0.00022 -0.00005 -0.00380 -0.00384 -2.53946 D88 -2.97979 0.00035 -0.00007 -0.00516 -0.00521 -2.98500 D89 -2.16719 0.00043 -0.00009 0.00260 0.00253 -2.16467 D90 1.93010 0.00035 0.00049 0.00423 0.00470 1.93480 D91 -3.07597 -0.00004 -0.00012 0.00192 0.00180 -3.07417 D92 2.76304 0.00009 -0.00014 0.00056 0.00043 2.76347 D93 -2.70755 0.00018 -0.00016 0.00831 0.00817 -2.69938 D94 1.38974 0.00009 0.00041 0.00995 0.01034 1.40008 D95 -2.06944 0.00024 -0.00028 0.00372 0.00343 -2.06601 D96 -2.51361 0.00038 -0.00030 0.00235 0.00206 -2.51155 D97 -1.70101 0.00046 -0.00032 0.01011 0.00979 -1.69122 D98 2.39628 0.00037 0.00026 0.01175 0.01196 2.40824 D99 2.02010 0.00066 0.00050 0.00607 0.00660 2.02670 D100 0.93298 -0.00101 -0.00078 -0.00623 -0.00700 0.92598 D101 -0.31351 -0.00066 -0.00009 -0.01089 -0.01098 -0.32449 D102 0.03171 -0.00038 -0.00003 -0.01082 -0.01087 0.02084 D103 -1.13813 -0.00008 0.00028 -0.01433 -0.01401 -1.15214 D104 1.80993 -0.00088 -0.00112 -0.02161 -0.02272 1.78720 D105 0.01999 -0.00013 -0.00009 -0.00211 -0.00221 0.01778 D106 0.36521 0.00014 -0.00002 -0.00205 -0.00210 0.36312 D107 -0.80462 0.00045 0.00028 -0.00555 -0.00525 -0.80987 D108 2.14343 -0.00036 -0.00111 -0.01283 -0.01396 2.12948 D109 -2.28398 -0.00002 -0.00003 0.00453 0.00451 -2.27948 D110 -1.93876 0.00025 0.00004 0.00459 0.00462 -1.93415 D111 -3.10860 0.00055 0.00034 0.00109 0.00147 -3.10713 D112 -0.16054 -0.00025 -0.00105 -0.00619 -0.00724 -0.16778 D113 1.30646 -0.00029 0.00232 -0.00576 -0.00347 1.30298 D114 1.65168 -0.00001 0.00239 -0.00570 -0.00336 1.64832 D115 0.48185 0.00029 0.00270 -0.00920 -0.00651 0.47533 D116 -2.85329 -0.00051 0.00130 -0.01648 -0.01522 -2.86851 D117 0.00084 -0.00007 0.00004 0.00036 0.00041 0.00125 D118 0.39842 0.00048 -0.00017 0.00580 0.00563 0.40405 D119 2.32905 0.00069 0.00047 -0.00223 -0.00177 2.32728 D120 -1.32758 -0.00078 -0.00247 0.00170 -0.00073 -1.32830 D121 -0.32517 -0.00026 -0.00001 -0.00085 -0.00084 -0.32601 D122 0.07241 0.00029 -0.00022 0.00459 0.00438 0.07679 D123 2.00304 0.00050 0.00041 -0.00344 -0.00301 2.00002 D124 -1.65359 -0.00097 -0.00252 0.00049 -0.00197 -1.65556 D125 0.81215 -0.00018 -0.00046 0.00627 0.00579 0.81794 D126 1.20973 0.00038 -0.00067 0.01171 0.01101 1.22074 D127 3.14036 0.00058 -0.00003 0.00368 0.00361 -3.13922 D128 -0.51627 -0.00088 -0.00297 0.00761 0.00465 -0.51162 D129 -2.13689 0.00064 0.00093 0.01361 0.01456 -2.12233 D130 -1.73931 0.00119 0.00072 0.01905 0.01978 -1.71953 D131 0.19132 0.00140 0.00135 0.01102 0.01238 0.20370 D132 2.81788 -0.00007 -0.00158 0.01495 0.01342 2.83130 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.019996 0.001800 NO RMS Displacement 0.003677 0.001200 NO Predicted change in Energy=-2.007186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612919 -0.019263 -1.308165 2 1 0 1.194279 -0.133082 -2.204513 3 1 0 -0.388987 -0.396559 -1.359614 4 6 0 0.952441 0.945608 -0.394506 5 6 0 0.282056 1.106265 0.813176 6 1 0 1.894945 1.451337 -0.513628 7 1 0 0.592794 1.883214 1.487229 8 1 0 -0.752395 0.830747 0.887229 9 6 0 1.333252 -1.838362 -0.195769 10 1 0 0.999577 -2.622750 -0.850164 11 1 0 2.345947 -1.522087 -0.347760 12 6 0 0.713354 -1.658357 1.015622 13 6 0 1.061006 -0.641227 1.899193 14 1 0 -0.192040 -2.205945 1.211650 15 1 0 0.537200 -0.556362 2.833966 16 1 0 2.067128 -0.267303 1.917387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074418 0.000000 3 H 1.071827 1.813837 0.000000 4 C 1.371505 2.120893 2.128914 0.000000 5 C 2.424123 3.387415 2.725765 1.390583 0.000000 6 H 2.106547 2.420828 3.057246 1.076227 2.116812 7 H 3.381428 4.249259 3.777006 2.132927 1.074503 8 H 2.721461 3.778541 2.585855 2.136001 1.073072 9 C 2.250650 2.638626 2.529711 2.816914 3.285393 10 H 2.671594 2.840883 2.672747 3.597642 4.145731 11 H 2.486814 2.589056 3.125785 2.834355 3.537747 12 C 2.845470 3.595417 2.906723 2.970902 2.805376 13 C 3.297691 4.137194 3.575215 2.791216 2.199983 14 H 3.432055 4.229517 3.150249 3.717776 3.369612 15 H 4.177494 5.098745 4.297613 3.584881 2.629262 16 H 3.546891 4.215442 4.097310 2.838755 2.508476 6 7 8 9 10 6 H 0.000000 7 H 2.426014 0.000000 8 H 3.058748 1.810310 0.000000 9 C 3.352410 4.151011 3.556255 0.000000 10 H 4.184868 5.092406 4.244358 1.074633 0.000000 11 H 3.012004 4.246976 4.081758 1.071766 1.810133 12 C 3.661278 3.574867 2.891460 1.372641 2.119701 13 C 3.300906 2.600335 2.545428 2.428191 3.389567 14 H 4.550582 4.172905 3.104955 2.107714 2.417592 15 H 4.132882 2.787172 2.716047 3.384748 4.249302 16 H 2.982148 2.642616 3.196349 2.733538 3.787762 11 12 13 14 15 11 H 0.000000 12 C 2.131370 0.000000 13 C 2.734188 1.391442 0.000000 14 H 3.056272 1.076112 2.119241 0.000000 15 H 3.785178 2.133494 1.074884 2.425866 0.000000 16 H 2.604441 2.140308 1.073514 3.059451 1.806752 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 1.127668 1.195987 0.238812 2 1 0 1.419113 2.096373 -0.269852 3 1 0 0.946589 1.300492 1.290051 4 6 0 1.448397 -0.024114 -0.299251 5 6 0 1.049012 -1.226609 0.273653 6 1 0 1.832574 -0.052968 -1.304159 7 1 0 1.334310 -2.151349 -0.193270 8 1 0 0.894808 -1.284471 1.334010 9 6 0 -1.072977 1.230127 -0.231738 10 1 0 -1.371980 2.138750 0.257995 11 1 0 -0.841896 1.332102 -1.273316 12 6 0 -1.463517 0.021239 0.288082 13 6 0 -1.083824 -1.197813 -0.264960 14 1 0 -1.926750 0.009351 1.259314 15 1 0 -1.426104 -2.109659 0.189745 16 1 0 -0.889214 -1.271524 -1.318111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5493262 3.5869259 2.2870542 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 226.6510268093 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) = -231.613619179 A.U. after 11 cycles Convg = 0.3536D-08 -V/T = 2.0023 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 0.000997077 -0.004090291 0.002805142 2 1 -0.000705004 -0.000571336 -0.000116793 3 1 -0.000129266 -0.000420116 0.000880130 4 6 -0.001004187 0.000918711 -0.000479724 5 6 0.006689664 -0.014992985 0.009639690 6 1 0.000826978 -0.001578247 0.000631001 7 1 -0.000546807 0.000044374 0.000118331 8 1 0.000263736 -0.001101437 0.000337391 9 6 0.000157718 0.003218422 -0.001390871 10 1 -0.000017600 0.001034603 -0.001063330 11 1 0.000063722 0.000330874 0.000965412 12 6 0.001672115 -0.001163129 0.000489215 13 6 -0.005909403 0.015501989 -0.009645617 14 1 -0.001909681 0.002757534 -0.001964494 15 1 -0.000179045 0.000573509 -0.000324430 16 1 -0.000270015 -0.000462477 -0.000881054 ------------------------------------------------------------------- Cartesian Forces: Max 0.015501989 RMS 0.004087820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004017707 RMS 0.000617288 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= -3.27D-04 DEPred=-2.01D-04 R= 1.63D+00 SS= 1.41D+00 RLast= 9.26D-02 DXNew= 2.4000D+00 2.7783D-01 Trust test= 1.63D+00 RLast= 9.26D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00962 0.01138 0.01770 0.01959 0.02557 Eigenvalues --- 0.03377 0.03629 0.03989 0.04016 0.04149 Eigenvalues --- 0.04289 0.04393 0.04889 0.04924 0.05059 Eigenvalues --- 0.05639 0.05842 0.06175 0.06246 0.06610 Eigenvalues --- 0.06737 0.09166 0.09477 0.10128 0.10359 Eigenvalues --- 0.12441 0.25334 0.25529 0.26086 0.26991 Eigenvalues --- 0.27599 0.27866 0.28306 0.29901 0.31791 Eigenvalues --- 0.32268 0.33049 0.36456 0.36541 0.42930 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.00337681D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.78474 -1.78474 Iteration 1 RMS(Cart)= 0.01133219 RMS(Int)= 0.00022839 Iteration 2 RMS(Cart)= 0.00014272 RMS(Int)= 0.00015122 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015122 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03036 0.00021 -0.00179 0.00018 -0.00162 2.02873 R2 2.02546 0.00018 0.00015 0.00042 0.00078 2.02624 R3 2.59177 0.00026 0.01203 -0.00592 0.00632 2.59809 R4 4.25311 -0.00097 0.00000 0.00000 0.00003 4.25314 R5 5.04858 -0.00097 -0.02377 -0.01360 -0.03730 5.01128 R6 4.69940 -0.00008 0.01636 0.01189 0.02825 4.72765 R7 5.37716 -0.00131 -0.00708 -0.01490 -0.02232 5.35484 R8 4.98628 -0.00067 -0.00681 -0.00271 -0.00932 4.97696 R9 4.78046 -0.00029 0.00521 0.00075 0.00613 4.78659 R10 5.49291 -0.00101 -0.02539 -0.02542 -0.05110 5.44181 R11 2.62782 0.00093 0.00868 -0.00429 0.00451 2.63233 R12 2.03377 -0.00009 0.00153 -0.00164 -0.00011 2.03366 R13 5.32320 -0.00094 0.00408 -0.00521 -0.00138 5.32182 R14 5.35615 -0.00054 -0.00397 -0.00556 -0.00963 5.34653 R15 5.27463 -0.00233 -0.00134 -0.00564 -0.00704 5.26760 R16 5.36447 -0.00106 -0.00259 -0.00578 -0.00833 5.35614 R17 2.03052 0.00101 -0.00235 0.00056 -0.00181 2.02870 R18 2.02781 0.00065 -0.00150 0.00103 -0.00036 2.02745 R19 5.30139 -0.00226 0.00295 -0.00576 -0.00295 5.29844 R20 4.15736 -0.00402 0.00000 0.00000 0.00007 4.15744 R21 4.96859 -0.00276 -0.00928 -0.00587 -0.01512 4.95346 R22 4.74033 -0.00191 0.01261 0.00473 0.01745 4.75778 R23 4.91392 -0.00242 0.00000 0.00364 0.00371 4.91763 R24 5.46407 -0.00111 -0.01479 -0.01555 -0.03053 5.43353 R25 4.81016 -0.00223 -0.00148 -0.00623 -0.00760 4.80256 R26 2.03076 0.00042 -0.00285 0.00061 -0.00209 2.02867 R27 2.02534 -0.00012 -0.00302 0.00194 -0.00078 2.02457 R28 2.59392 0.00015 0.00990 -0.00583 0.00413 2.59805 R29 2.62944 0.00086 0.00932 -0.00439 0.00499 2.63443 R30 2.03356 -0.00015 0.00091 -0.00174 -0.00083 2.03273 R31 2.03124 0.00113 -0.00199 0.00032 -0.00165 2.02959 R32 2.02865 0.00016 -0.00316 0.00153 -0.00155 2.02710 A1 2.01358 -0.00002 0.00710 -0.00023 0.00684 2.02042 A2 2.09018 0.00008 0.00206 0.00354 0.00561 2.09579 A3 1.53226 -0.00011 -0.00920 -0.00760 -0.01680 1.51546 A4 1.45161 0.00022 0.00699 0.00453 0.01178 1.46339 A5 2.21579 0.00026 0.00106 0.00001 0.00091 2.21670 A6 2.10718 -0.00014 -0.00827 -0.00255 -0.01079 2.09639 A7 1.36993 0.00024 0.00807 0.00382 0.01233 1.38226 A8 2.04568 0.00030 0.00380 0.00109 0.00419 2.04988 A9 2.13595 0.00007 0.00143 0.00166 0.00270 2.13865 A10 1.42273 -0.00018 0.00248 0.00270 0.00518 1.42791 A11 0.71365 0.00019 0.00288 0.00137 0.00417 0.71782 A12 0.78631 0.00033 0.00438 0.00265 0.00709 0.79339 A13 0.81193 0.00008 -0.00102 -0.00056 -0.00156 0.81037 A14 2.14181 -0.00010 -0.00679 -0.00320 -0.00998 2.13183 A15 2.06422 -0.00004 -0.00038 0.00067 0.00013 2.06436 A16 1.72856 0.00033 -0.00317 -0.00265 -0.00584 1.72272 A17 1.91681 0.00022 -0.00637 -0.00335 -0.00977 1.90704 A18 2.05333 0.00003 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1.96750 0.00063 -0.00333 -0.00287 -0.00619 1.96131 D47 -1.67955 -0.00084 0.00196 0.00046 0.00239 -1.67716 D48 -0.30942 -0.00028 -0.00695 -0.00584 -0.01276 -0.32218 D49 0.09799 -0.00001 -0.00186 -0.00341 -0.00520 0.09279 D50 2.70725 0.00006 -0.01089 -0.00619 -0.01710 2.69015 D51 1.69139 0.00006 -0.01229 -0.00700 -0.01919 1.67220 D52 2.10252 0.00028 0.00758 0.01015 0.01766 2.12017 D53 -0.03580 0.00032 0.00805 0.00636 0.01447 -0.02133 D54 -1.42922 -0.00012 -0.00998 -0.00805 -0.01799 -1.44722 D55 -2.44509 -0.00012 -0.01138 -0.00886 -0.02008 -2.46517 D56 -2.03396 0.00010 0.00849 0.00829 0.01676 -2.01719 D57 2.11091 0.00014 0.00896 0.00450 0.01358 2.12449 D58 -3.14139 -0.00021 -0.01051 -0.00770 -0.01822 3.12358 D59 2.12593 -0.00021 -0.01191 -0.00851 -0.02030 2.10563 D60 2.53706 0.00001 0.00796 0.00864 0.01654 2.55360 D61 0.39874 0.00005 0.00844 0.00485 0.01336 0.41210 D62 -2.68997 -0.00007 -0.00805 -0.00471 -0.01284 -2.70281 D63 2.57735 -0.00007 -0.00945 -0.00552 -0.01492 2.56242 D64 2.98848 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-0.01403 0.91195 D101 -0.32449 -0.00041 -0.01959 -0.01285 -0.03230 -0.35679 D102 0.02084 -0.00015 -0.01939 -0.01259 -0.03189 -0.01104 D103 -1.15214 0.00010 -0.02501 -0.01765 -0.04224 -1.19438 D104 1.78720 -0.00068 -0.04056 -0.02967 -0.07021 1.71700 D105 0.01778 -0.00014 -0.00394 -0.00317 -0.00716 0.01062 D106 0.36312 0.00011 -0.00375 -0.00291 -0.00675 0.35637 D107 -0.80987 0.00036 -0.00936 -0.00797 -0.01710 -0.82696 D108 2.12948 -0.00042 -0.02491 -0.02000 -0.04507 2.08441 D109 -2.27948 0.00002 0.00804 0.00543 0.01361 -2.26587 D110 -1.93415 0.00027 0.00824 0.00568 0.01402 -1.92012 D111 -3.10713 0.00052 0.00262 0.00063 0.00367 -3.10346 D112 -0.16778 -0.00026 -0.01292 -0.01140 -0.02430 -0.19208 D113 1.30298 -0.00003 -0.00620 -0.00329 -0.00945 1.29353 D114 1.64832 0.00023 -0.00600 -0.00303 -0.00904 1.63928 D115 0.47533 0.00048 -0.01162 -0.00809 -0.01939 0.45594 D116 -2.86851 -0.00030 -0.02717 -0.02012 -0.04736 -2.91587 D117 0.00125 -0.00011 0.00073 -0.00048 0.00030 0.00155 D118 0.40405 0.00021 0.01005 0.00239 0.01248 0.41653 D119 2.32728 0.00057 -0.00316 -0.00369 -0.00684 2.32044 D120 -1.32830 -0.00093 -0.00130 -0.00067 -0.00186 -1.33017 D121 -0.32601 -0.00025 -0.00149 -0.00253 -0.00399 -0.33000 D122 0.07679 0.00007 0.00783 0.00035 0.00819 0.08498 D123 2.00002 0.00042 -0.00538 -0.00573 -0.01113 1.98889 D124 -1.65556 -0.00108 -0.00352 -0.00272 -0.00616 -1.66172 D125 0.81794 -0.00014 0.01033 0.00819 0.01830 0.83623 D126 1.22074 0.00018 0.01965 0.01106 0.03047 1.25121 D127 -3.13922 0.00054 0.00644 0.00498 0.01115 -3.12806 D128 -0.51162 -0.00097 0.00830 0.00799 0.01613 -0.49549 D129 -2.12233 0.00065 0.02598 0.02008 0.04622 -2.07611 D130 -1.71953 0.00097 0.03530 0.02295 0.05840 -1.66113 D131 0.20370 0.00132 0.02209 0.01687 0.03908 0.24278 D132 2.83130 -0.00018 0.02395 0.01989 0.04405 2.87535 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.061298 0.001800 NO RMS Displacement 0.011345 0.001200 NO Predicted change in Energy=-4.019278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604276 -0.025492 -1.302573 2 1 0 1.172491 -0.147750 -2.205188 3 1 0 -0.400353 -0.399201 -1.330104 4 6 0 0.954587 0.944980 -0.393907 5 6 0 0.280849 1.106681 0.814520 6 1 0 1.906543 1.433093 -0.510798 7 1 0 0.583057 1.883670 1.490874 8 1 0 -0.750321 0.817735 0.879880 9 6 0 1.347317 -1.836341 -0.191623 10 1 0 1.022180 -2.607265 -0.864246 11 1 0 2.359998 -1.509272 -0.315322 12 6 0 0.706645 -1.657597 1.011599 13 6 0 1.065874 -0.641220 1.895567 14 1 0 -0.221357 -2.174073 1.182299 15 1 0 0.544501 -0.548474 2.829948 16 1 0 2.077188 -0.283600 1.900408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073559 0.000000 3 H 1.072239 1.817371 0.000000 4 C 1.374848 2.126566 2.125829 0.000000 5 C 2.422499 3.389286 2.707606 1.392970 0.000000 6 H 2.109568 2.430813 3.057831 1.076169 2.122709 7 H 3.383592 4.258518 3.759855 2.138123 1.073544 8 H 2.703529 3.761252 2.547046 2.132003 1.072882 9 C 2.250665 2.633695 2.532955 2.816186 3.288018 10 H 2.651854 2.805341 2.667615 3.583885 4.142611 11 H 2.501765 2.614481 3.143498 2.829260 3.527409 12 C 2.833661 3.583905 2.879684 2.968219 2.803814 13 C 3.289422 4.131716 3.551528 2.787491 2.200020 14 H 3.387131 4.186152 3.081295 3.687243 3.339285 15 H 4.165910 5.089946 4.268614 3.576564 2.621259 16 H 3.534852 4.206288 4.072810 2.834347 2.517711 6 7 8 9 10 6 H 0.000000 7 H 2.441583 0.000000 8 H 3.061304 1.813127 0.000000 9 C 3.332237 4.153718 3.548567 0.000000 10 H 4.151086 5.089982 4.232536 1.073527 0.000000 11 H 2.983512 4.234610 4.064180 1.071354 1.815672 12 C 3.648261 3.575689 2.875303 1.374829 2.126083 13 C 3.286350 2.602300 2.541405 2.421547 3.388777 14 H 4.517320 4.148202 3.053224 2.112454 2.433595 15 H 4.116108 2.776676 2.710323 3.381273 4.256039 16 H 2.964805 2.664058 3.201441 2.705608 3.762416 11 12 13 14 15 11 H 0.000000 12 C 2.125158 0.000000 13 C 2.704867 1.394082 0.000000 14 H 3.057486 1.075673 2.124936 0.000000 15 H 3.756579 2.136079 1.074011 2.438003 0.000000 16 H 2.547884 2.134534 1.072693 3.061515 1.811996 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 1.106395 1.207771 0.244489 2 1 0 1.381242 2.120081 -0.250162 3 1 0 0.919995 1.286452 1.297465 4 6 0 1.446814 -0.004711 -0.307062 5 6 0 1.066660 -1.214269 0.269841 6 1 0 1.809637 -0.020140 -1.320107 7 1 0 1.362001 -2.137977 -0.190630 8 1 0 0.910160 -1.260364 1.330246 9 6 0 -1.091436 1.213375 -0.240282 10 1 0 -1.380653 2.128047 0.241575 11 1 0 -0.870960 1.289278 -1.285953 12 6 0 -1.458342 0.004229 0.301475 13 6 0 -1.067276 -1.207922 -0.265290 14 1 0 -1.875162 -0.010257 1.293002 15 1 0 -1.388914 -2.127628 0.186583 16 1 0 -0.884237 -1.258330 -1.321048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5507927 3.5949670 2.2984057 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 226.7778134787 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) = -231.614118493 A.U. after 12 cycles Convg = 0.5712D-08 -V/T = 2.0024 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 0.002071271 -0.001517582 0.006142324 2 1 -0.000469162 -0.000542969 -0.000456645 3 1 0.000239408 -0.000432669 -0.000250342 4 6 -0.002364820 -0.001859677 -0.000813622 5 6 0.008642185 -0.016593709 0.006717833 6 1 0.000059684 -0.000418536 0.000364211 7 1 -0.000308363 0.000343745 0.000440077 8 1 -0.000111796 -0.000101361 0.000837311 9 6 -0.003305210 0.004974576 0.001102627 10 1 0.000362242 0.000189111 -0.000958879 11 1 0.000546835 -0.000559436 -0.000180624 12 6 0.003642850 0.001547781 -0.001047801 13 6 -0.008287696 0.012426161 -0.011634240 14 1 -0.000908615 0.001416087 -0.000972879 15 1 0.000088441 0.000959079 0.000289772 16 1 0.000102748 0.000169399 0.000420877 ------------------------------------------------------------------- Cartesian Forces: Max 0.016593709 RMS 0.004258601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003845140 RMS 0.000635559 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 5 6 7 DE= -4.99D-04 DEPred=-4.02D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 2.79D-01 DXNew= 2.4000D+00 8.3780D-01 Trust test= 1.24D+00 RLast= 2.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00690 0.01140 0.01782 0.01972 0.02574 Eigenvalues --- 0.03413 0.03609 0.04025 0.04046 0.04171 Eigenvalues --- 0.04298 0.04392 0.04910 0.04938 0.05088 Eigenvalues --- 0.05606 0.05818 0.06174 0.06238 0.06605 Eigenvalues --- 0.06766 0.09410 0.09585 0.10178 0.10388 Eigenvalues --- 0.12441 0.25293 0.25437 0.25922 0.27128 Eigenvalues --- 0.27673 0.27832 0.28392 0.29818 0.31764 Eigenvalues --- 0.32332 0.33010 0.36531 0.36547 0.49463 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.99299651D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02563 -2.73424 1.70861 Iteration 1 RMS(Cart)= 0.00623993 RMS(Int)= 0.00007027 Iteration 2 RMS(Cart)= 0.00004926 RMS(Int)= 0.00003947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003947 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02873 0.00033 0.00004 0.00034 0.00036 2.02910 R2 2.02624 0.00009 0.00066 -0.00121 -0.00059 2.02565 R3 2.59809 -0.00162 -0.00504 -0.00015 -0.00521 2.59287 R4 4.25314 -0.00084 0.00003 0.00000 -0.00001 4.25313 R5 5.01128 -0.00038 -0.01551 -0.00403 -0.01952 4.99176 R6 4.72765 -0.00011 0.01331 0.00673 0.01996 4.74761 R7 5.35484 -0.00189 -0.01611 -0.00249 -0.01849 5.33636 R8 4.97696 -0.00033 -0.00304 -0.00119 -0.00423 4.97274 R9 4.78659 -0.00044 0.00130 0.00097 0.00212 4.78872 R10 5.44181 -0.00104 -0.02810 -0.00086 -0.02884 5.41298 R11 2.63233 -0.00041 -0.00369 0.00022 -0.00349 2.62884 R12 2.03366 -0.00018 -0.00158 0.00144 -0.00013 2.03353 R13 5.32182 -0.00174 -0.00532 -0.00013 -0.00541 5.31641 R14 5.34653 -0.00061 -0.00608 0.00809 0.00209 5.34862 R15 5.26760 -0.00261 -0.00594 0.00266 -0.00326 5.26434 R16 5.35614 -0.00086 -0.00607 0.00955 0.00348 5.35962 R17 2.02870 0.00123 0.00039 0.00038 0.00078 2.02948 R18 2.02745 0.00076 0.00107 -0.00097 0.00008 2.02753 R19 5.29844 -0.00298 -0.00585 -0.00211 -0.00793 5.29051 R20 4.15744 -0.00385 0.00007 0.00000 0.00001 4.15745 R21 4.95346 -0.00234 -0.00663 -0.00285 -0.00947 4.94399 R22 4.75778 -0.00195 0.00583 0.00307 0.00884 4.76662 R23 4.91763 -0.00213 0.00381 0.00065 0.00441 4.92204 R24 5.43353 -0.00117 -0.01716 0.00211 -0.01499 5.41854 R25 4.80256 -0.00217 -0.00638 -0.00023 -0.00669 4.79587 R26 2.02867 0.00045 0.00058 -0.00026 0.00030 2.02897 R27 2.02457 0.00031 0.00209 -0.00142 0.00062 2.02519 R28 2.59805 -0.00135 -0.00524 0.00061 -0.00466 2.59339 R29 2.63443 -0.00047 -0.00380 -0.00002 -0.00383 2.63060 R30 2.03273 -0.00005 -0.00172 0.00189 0.00017 2.03290 R31 2.02959 0.00121 0.00022 -0.00008 0.00013 2.02972 R32 2.02710 0.00067 0.00143 -0.00113 0.00027 2.02736 A1 2.02042 -0.00061 0.00022 -0.00381 -0.00358 2.01684 A2 2.09579 0.00000 0.00378 0.00211 0.00589 2.10168 A3 1.51546 0.00000 -0.00842 -0.00250 -0.01091 1.50455 A4 1.46339 -0.00001 0.00539 0.00001 0.00543 1.46882 A5 2.21670 0.00009 -0.00008 -0.00015 -0.00029 2.21641 A6 2.09639 0.00048 -0.00315 0.00162 -0.00154 2.09485 A7 1.38226 -0.00003 0.00492 0.00074 0.00563 1.38789 A8 2.04988 0.00018 0.00066 -0.00040 0.00045 2.05032 A9 2.13865 0.00013 0.00140 0.00052 0.00190 2.14055 A10 1.42791 0.00009 0.00294 0.00012 0.00306 1.43097 A11 0.71782 0.00004 0.00152 -0.00140 0.00012 0.71794 A12 0.79339 0.00005 0.00307 0.00113 0.00418 0.79758 A13 0.81037 0.00012 -0.00063 0.00025 -0.00043 0.80994 A14 2.13183 -0.00019 -0.00373 0.00029 -0.00343 2.12840 A15 2.06436 0.00009 0.00050 0.00052 0.00104 2.06540 A16 1.72272 0.00015 -0.00295 -0.00020 -0.00316 1.71956 A17 1.90704 0.00032 -0.00393 0.00004 -0.00388 1.90316 A18 2.05943 -0.00001 0.00150 -0.00132 0.00016 2.05959 A19 1.69087 -0.00052 0.00064 0.00012 0.00075 1.69162 A20 1.89321 -0.00042 -0.00261 -0.00042 -0.00306 1.89016 A21 1.90964 -0.00001 -0.01021 -0.00148 -0.01168 1.89796 A22 1.52784 -0.00015 -0.01101 -0.00089 -0.01193 1.51591 A23 1.88809 0.00000 -0.00576 -0.00102 -0.00678 1.88130 A24 1.50492 -0.00025 -0.00645 -0.00032 -0.00678 1.49814 A25 0.89366 0.00004 -0.00216 0.00026 -0.00189 0.89178 A26 0.99861 0.00015 -0.00525 0.00011 -0.00513 0.99348 A27 1.00479 0.00020 -0.00489 0.00036 -0.00451 1.00028 A28 0.93324 0.00015 -0.00947 0.00086 -0.00863 0.92461 A29 2.08796 -0.00025 0.00407 0.00055 0.00461 2.09256 A30 2.07882 0.00042 -0.00256 0.00208 -0.00047 2.07836 A31 1.44353 0.00032 -0.00089 -0.00008 -0.00098 1.44256 A32 2.14727 0.00093 -0.00077 0.00161 0.00085 2.14811 A33 2.01208 -0.00085 0.00017 -0.00346 -0.00330 2.00878 A34 2.24788 0.00060 0.00212 0.00056 0.00270 2.25057 A35 1.51505 0.00013 -0.00173 -0.00032 -0.00204 1.51301 A36 1.49782 0.00008 0.00610 -0.00043 0.00568 1.50349 A37 1.45028 0.00006 -0.00119 -0.00089 -0.00207 1.44821 A38 2.10685 0.00081 -0.00405 -0.00076 -0.00464 2.10221 A39 0.80675 0.00055 0.00151 0.00118 0.00269 0.80944 A40 0.81882 0.00050 -0.00154 0.00009 -0.00145 0.81737 A41 0.71962 0.00053 0.00090 -0.00114 -0.00022 0.71940 A42 0.71787 -0.00001 0.00035 -0.00102 -0.00066 0.71721 A43 0.79905 -0.00006 0.00068 0.00063 0.00129 0.80035 A44 1.53208 -0.00005 -0.01462 -0.00379 -0.01835 1.51373 A45 1.34769 0.00011 0.01261 0.00383 0.01640 1.36409 A46 2.15894 -0.00006 -0.00545 -0.00108 -0.00651 2.15243 A47 0.81088 0.00003 -0.00115 0.00011 -0.00104 0.80984 A48 1.48756 -0.00007 -0.00300 -0.00172 -0.00467 1.48289 A49 2.01206 0.00028 0.00783 0.00342 0.01144 2.02349 A50 2.24208 -0.00007 -0.00927 -0.00222 -0.01151 2.23057 A51 1.43990 0.00000 -0.00089 -0.00085 -0.00174 1.43815 A52 2.01881 -0.00061 0.00193 -0.00441 -0.00253 2.01627 A53 2.09506 0.00010 0.00580 0.00231 0.00815 2.10320 A54 2.09652 0.00042 -0.00424 0.00192 -0.00231 2.09421 A55 0.88829 0.00001 -0.00060 0.00050 -0.00011 0.88819 A56 0.98655 0.00024 -0.00109 0.00108 0.00000 0.98655 A57 1.67823 -0.00043 0.00086 0.00185 0.00270 1.68093 A58 1.95517 -0.00023 -0.01971 -0.00618 -0.02597 1.92921 A59 0.99278 0.00017 -0.00125 0.00101 -0.00023 0.99254 A60 0.91695 0.00025 -0.00329 0.00192 -0.00138 0.91557 A61 1.87139 -0.00033 0.00065 0.00184 0.00247 1.87386 A62 1.57802 -0.00035 -0.02149 -0.00609 -0.02765 1.55037 A63 1.70866 0.00021 0.00127 0.00085 0.00212 1.71078 A64 1.93212 -0.00024 -0.01671 -0.00460 -0.02140 1.91072 A65 1.88385 0.00048 0.00373 0.00189 0.00564 1.88949 A66 1.55426 -0.00053 -0.01818 -0.00457 -0.02280 1.53146 A67 2.12898 -0.00006 -0.00560 0.00142 -0.00421 2.12477 A68 2.06973 -0.00001 0.00182 -0.00134 0.00049 2.07022 A69 2.06206 -0.00005 0.00093 -0.00099 -0.00010 2.06196 A70 0.81310 0.00048 0.00070 -0.00007 0.00062 0.81371 A71 0.81831 0.00058 -0.00013 0.00012 0.00000 0.81831 A72 1.45431 0.00020 -0.00084 -0.00176 -0.00260 1.45172 A73 2.27318 0.00045 -0.00400 -0.00203 -0.00601 2.26717 A74 0.72010 0.00050 0.00044 -0.00097 -0.00053 0.71957 A75 2.16634 0.00076 -0.00209 -0.00104 -0.00306 2.16328 A76 1.53223 0.00002 -0.00678 -0.00194 -0.00867 1.52356 A77 1.42240 0.00028 0.00682 0.00093 0.00771 1.43011 A78 1.52198 -0.00013 -0.00123 -0.00230 -0.00348 1.51850 A79 2.07621 0.00099 0.00425 0.00158 0.00594 2.08215 A80 2.08233 -0.00009 0.00479 0.00323 0.00802 2.09036 A81 2.08158 0.00009 -0.00528 0.00102 -0.00425 2.07732 A82 2.00971 -0.00065 0.00179 -0.00400 -0.00222 2.00748 D1 -3.09631 0.00029 -0.00454 0.00037 -0.00418 -3.10049 D2 -0.20997 -0.00018 -0.01192 -0.00210 -0.01404 -0.22401 D3 -2.23723 -0.00031 -0.00316 -0.00095 -0.00413 -2.24135 D4 -1.88983 -0.00010 -0.00210 -0.00194 -0.00405 -1.89388 D5 0.45661 0.00078 -0.00696 0.00147 -0.00550 0.45111 D6 -2.94023 0.00031 -0.01434 -0.00099 -0.01536 -2.95559 D7 1.31570 0.00018 -0.00558 0.00015 -0.00545 1.31025 D8 1.66310 0.00039 -0.00452 -0.00084 -0.00537 1.65773 D9 -1.22743 0.00039 -0.01228 -0.00102 -0.01330 -1.24074 D10 1.65891 -0.00008 -0.01965 -0.00349 -0.02316 1.63574 D11 -0.36835 -0.00021 -0.01090 -0.00234 -0.01325 -0.38160 D12 -0.02095 0.00000 -0.00984 -0.00333 -0.01317 -0.03412 D13 -0.85750 0.00045 -0.00177 0.00084 -0.00094 -0.85844 D14 2.02884 -0.00002 -0.00915 -0.00163 -0.01080 2.01804 D15 0.00159 -0.00016 -0.00040 -0.00048 -0.00089 0.00070 D16 0.34899 0.00006 0.00066 -0.00148 -0.00081 0.34818 D17 2.54667 0.00015 0.00902 0.00238 0.01140 2.55806 D18 3.00306 0.00038 0.01093 0.00162 0.01258 3.01563 D19 2.12113 0.00040 0.00799 0.00372 0.01172 2.13285 D20 -2.00236 0.00001 0.00177 0.00114 0.00297 -1.99939 D21 0.42237 0.00006 0.00182 -0.00038 0.00145 0.42382 D22 0.87876 0.00029 0.00373 -0.00114 0.00263 0.88139 D23 -0.00316 0.00031 0.00079 0.00096 0.00177 -0.00139 D24 2.15653 -0.00008 -0.00543 -0.00162 -0.00698 2.14955 D25 3.12206 0.00005 -0.00908 -0.00196 -0.01105 3.11102 D26 -2.70473 0.00029 -0.00717 -0.00273 -0.00987 -2.71460 D27 2.69653 0.00031 -0.01011 -0.00063 -0.01072 2.68580 D28 -1.42696 -0.00009 -0.01633 -0.00320 -0.01948 -1.44644 D29 2.10098 0.00009 -0.01011 0.00084 -0.00931 2.09167 D30 2.55737 0.00032 -0.00820 0.00008 -0.00813 2.54923 D31 1.67544 0.00034 -0.01114 0.00218 -0.00899 1.66645 D32 -2.44805 -0.00005 -0.01736 -0.00040 -0.01774 -2.46579 D33 1.99814 -0.00044 0.01130 -0.00117 0.01014 2.00828 D34 -3.13231 0.00059 0.00348 -0.00010 0.00341 -3.12890 D35 -0.48760 -0.00117 0.00721 -0.00291 0.00434 -0.48326 D36 0.86738 -0.00024 0.00021 -0.00090 -0.00069 0.86669 D37 1.28235 -0.00011 0.00309 -0.00139 0.00172 1.28407 D38 0.26385 0.00105 0.01101 0.00210 0.01311 0.27696 D39 2.90856 -0.00071 0.01475 -0.00070 0.01405 2.92261 D40 -2.01964 0.00021 0.00774 0.00130 0.00901 -2.01063 D41 -1.60467 0.00034 0.01063 0.00081 0.01142 -1.59325 D42 2.29394 0.00070 -0.00026 -0.00012 -0.00033 2.29361 D43 -1.34453 -0.00107 0.00348 -0.00292 0.00060 -1.34393 D44 0.01045 -0.00014 -0.00353 -0.00092 -0.00443 0.00602 D45 0.42542 -0.00001 -0.00064 -0.00141 -0.00203 0.42340 D46 1.96131 0.00063 -0.00316 0.00025 -0.00290 1.95841 D47 -1.67716 -0.00113 0.00057 -0.00255 -0.00196 -1.67913 D48 -0.32218 -0.00021 -0.00643 -0.00055 -0.00700 -0.32918 D49 0.09279 -0.00008 -0.00355 -0.00104 -0.00459 0.08820 D50 2.69015 0.00027 -0.00711 -0.00045 -0.00753 2.68262 D51 1.67220 0.00027 -0.00791 0.00145 -0.00646 1.66574 D52 2.12017 0.00040 0.01086 0.00343 0.01428 2.13446 D53 -0.02133 0.00029 0.00714 0.00188 0.00904 -0.01229 D54 -1.44722 0.00000 -0.00890 -0.00242 -0.01127 -1.45849 D55 -2.46517 0.00000 -0.00970 -0.00052 -0.01020 -2.47536 D56 -2.01719 0.00013 0.00907 0.00146 0.01054 -2.00665 D57 2.12449 0.00002 0.00535 -0.00009 0.00530 2.12979 D58 3.12358 -0.00001 -0.00862 -0.00228 -0.01090 3.11268 D59 2.10563 -0.00001 -0.00942 -0.00038 -0.00982 2.09581 D60 2.55360 0.00012 0.00934 0.00160 0.01092 2.56452 D61 0.41210 0.00001 0.00562 0.00005 0.00567 0.41778 D62 -2.70281 0.00023 -0.00546 -0.00322 -0.00863 -2.71144 D63 2.56242 0.00023 -0.00626 -0.00132 -0.00756 2.55487 D64 3.01040 0.00036 0.01251 0.00066 0.01319 3.02358 D65 0.86890 0.00025 0.00879 -0.00089 0.00794 0.87684 D66 0.99125 0.00015 -0.01383 -0.00013 -0.01397 0.97728 D67 -2.66742 -0.00013 0.00539 -0.00058 0.00480 -2.66262 D68 -1.65742 0.00005 0.00575 -0.00204 0.00371 -1.65371 D69 -0.00322 0.00032 0.00082 0.00098 0.00181 -0.00141 D70 -2.15238 0.00007 -0.00335 -0.00097 -0.00430 -2.15668 D71 1.45692 -0.00030 0.00856 -0.00066 0.00788 1.46479 D72 2.46692 -0.00012 0.00891 -0.00212 0.00679 2.47370 D73 -2.16207 0.00014 0.00399 0.00091 0.00488 -2.15719 D74 1.97196 -0.00011 -0.00018 -0.00105 -0.00123 1.97073 D75 -3.06951 -0.00029 -0.00070 -0.00176 -0.00246 -3.07197 D76 -2.05951 -0.00012 -0.00034 -0.00322 -0.00355 -2.06306 D77 -0.40531 0.00015 -0.00527 -0.00019 -0.00546 -0.41076 D78 -2.55446 -0.00010 -0.00943 -0.00215 -0.01156 -2.56603 D79 2.76242 -0.00038 -0.00384 -0.00087 -0.00476 2.75766 D80 -2.51076 -0.00020 -0.00348 -0.00233 -0.00585 -2.51661 D81 -0.85656 0.00006 -0.00841 0.00070 -0.00776 -0.86432 D82 -3.00572 -0.00019 -0.01257 -0.00126 -0.01387 -3.01959 D83 -0.41560 0.00017 -0.00179 0.00042 -0.00137 -0.41697 D84 -0.86616 0.00010 -0.00460 0.00101 -0.00361 -0.86978 D85 -0.02146 0.00028 0.00718 0.00189 0.00909 -0.01237 D86 -2.19736 0.00028 0.01149 0.00494 0.01639 -2.18098 D87 -2.55287 0.00001 -0.00720 -0.00044 -0.00765 -2.56052 D88 -3.00344 -0.00005 -0.01001 0.00015 -0.00989 -3.01333 D89 -2.15874 0.00013 0.00177 0.00102 0.00281 -2.15592 D90 1.94855 0.00013 0.00608 0.00407 0.01011 1.95866 D91 -3.07001 -0.00028 0.00118 -0.00132 -0.00014 -3.07015 D92 2.76260 -0.00034 -0.00162 -0.00073 -0.00238 2.76023 D93 -2.67588 -0.00016 0.01016 0.00014 0.01032 -2.66555 D94 1.43141 -0.00016 0.01447 0.00319 0.01762 1.44903 D95 -2.05777 -0.00005 0.00259 -0.00365 -0.00103 -2.05881 D96 -2.50834 -0.00011 -0.00022 -0.00305 -0.00327 -2.51162 D97 -1.66364 0.00007 0.01156 -0.00218 0.00943 -1.65421 D98 2.44365 0.00007 0.01587 0.00087 0.01672 2.46037 D99 2.04308 -0.00017 0.00552 -0.00305 0.00244 2.04553 D100 0.91195 0.00001 -0.00243 0.00399 0.00155 0.91350 D101 -0.35679 -0.00012 -0.01438 -0.00285 -0.01717 -0.37396 D102 -0.01104 0.00009 -0.01414 -0.00357 -0.01767 -0.02871 D103 -1.19438 0.00034 -0.01938 -0.00379 -0.02320 -1.21757 D104 1.71700 -0.00027 -0.03318 -0.00852 -0.04169 1.67531 D105 0.01062 -0.00014 -0.00357 -0.00093 -0.00450 0.00612 D106 0.35637 0.00006 -0.00333 -0.00165 -0.00500 0.35137 D107 -0.82696 0.00032 -0.00857 -0.00188 -0.01053 -0.83749 D108 2.08441 -0.00029 -0.02238 -0.00660 -0.02902 2.05539 D109 -2.26587 -0.00009 0.00626 0.00154 0.00786 -2.25801 D110 -1.92012 0.00012 0.00649 0.00082 0.00736 -1.91276 D111 -3.10346 0.00037 0.00126 0.00059 0.00183 -3.10162 D112 -0.19208 -0.00024 -0.01255 -0.00413 -0.01666 -0.20874 D113 1.29353 0.00030 -0.00376 0.00305 -0.00069 1.29283 D114 1.63928 0.00050 -0.00352 0.00234 -0.00119 1.63808 D115 0.45594 0.00076 -0.00876 0.00211 -0.00672 0.44922 D116 -2.91587 0.00014 -0.02256 -0.00262 -0.02522 -2.94108 D117 0.00155 -0.00015 -0.00039 -0.00047 -0.00087 0.00068 D118 0.41653 -0.00010 0.00318 -0.00215 0.00102 0.41756 D119 2.32044 0.00048 -0.00399 -0.00290 -0.00693 2.31351 D120 -1.33017 -0.00109 -0.00067 -0.00353 -0.00423 -1.33440 D121 -0.33000 -0.00020 -0.00266 -0.00046 -0.00315 -0.33315 D122 0.08498 -0.00015 0.00091 -0.00213 -0.00126 0.08373 D123 1.98889 0.00043 -0.00627 -0.00289 -0.00921 1.97968 D124 -1.66172 -0.00114 -0.00295 -0.00351 -0.00651 -1.66823 D125 0.83623 -0.00017 0.00888 0.00143 0.01037 0.84660 D126 1.25121 -0.00011 0.01244 -0.00024 0.01226 1.26347 D127 -3.12806 0.00047 0.00527 -0.00100 0.00431 -3.12376 D128 -0.49549 -0.00110 0.00859 -0.00162 0.00701 -0.48848 D129 -2.07611 0.00044 0.02254 0.00618 0.02869 -2.04742 D130 -1.66113 0.00049 0.02610 0.00451 0.03059 -1.63054 D131 0.24278 0.00108 0.01893 0.00375 0.02264 0.26541 D132 2.87535 -0.00049 0.02225 0.00313 0.02534 2.90069 Item Value Threshold Converged? Maximum Force 0.001946 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.040433 0.001800 NO RMS Displacement 0.006249 0.001200 NO Predicted change in Energy=-6.311112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599166 -0.027731 -1.297177 2 1 0 1.158264 -0.155851 -2.204888 3 1 0 -0.405107 -0.402042 -1.315906 4 6 0 0.953492 0.942631 -0.394138 5 6 0 0.281853 1.105158 0.813215 6 1 0 1.909711 1.422664 -0.509029 7 1 0 0.579581 1.883347 1.490829 8 1 0 -0.748284 0.812810 0.880377 9 6 0 1.354886 -1.834250 -0.187738 10 1 0 1.036347 -2.597893 -0.871974 11 1 0 2.368958 -1.506600 -0.300897 12 6 0 0.705582 -1.655346 1.007998 13 6 0 1.066692 -0.643496 1.893194 14 1 0 -0.235711 -2.152677 1.162576 15 1 0 0.547594 -0.542425 2.828058 16 1 0 2.080453 -0.292426 1.896835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073753 0.000000 3 H 1.071925 1.815222 0.000000 4 C 1.372090 2.127771 2.122167 0.000000 5 C 2.416171 3.386324 2.697540 1.391120 0.000000 6 H 2.107689 2.435635 3.055975 1.076097 2.121099 7 H 3.380175 4.260461 3.751050 2.139593 1.073955 8 H 2.695158 3.753944 2.533238 2.130091 1.072922 9 C 2.250661 2.631459 2.534079 2.813323 3.285335 10 H 2.641526 2.784797 2.663950 3.573585 4.137840 11 H 2.512328 2.629732 3.153685 2.830366 3.523994 12 C 2.823878 3.574359 2.864424 2.962588 2.799619 13 C 3.282715 4.128010 3.538759 2.785768 2.200027 14 H 3.356009 4.155755 3.039126 3.663127 3.317140 15 H 4.157539 5.084575 4.254383 3.571091 2.616245 16 H 3.530721 4.206331 4.063462 2.836188 2.522386 6 7 8 9 10 6 H 0.000000 7 H 2.445590 0.000000 8 H 3.060606 1.811609 0.000000 9 C 3.319419 4.152013 3.545578 0.000000 10 H 4.130299 5.086550 4.229485 1.073684 0.000000 11 H 2.972341 4.231299 4.061068 1.071682 1.814636 12 C 3.636679 3.573702 2.867369 1.372365 2.128872 13 C 3.278776 2.604633 2.537866 2.414794 3.386258 14 H 4.492233 4.130610 3.022661 2.110626 2.440439 15 H 4.105251 2.770122 2.703594 3.378692 4.260759 16 H 2.959538 2.674219 3.202575 2.692418 3.751219 11 12 13 14 15 11 H 0.000000 12 C 2.121827 0.000000 13 C 2.693488 1.392053 0.000000 14 H 3.056709 1.075763 2.123131 0.000000 15 H 3.746646 2.139198 1.074080 2.445467 0.000000 16 H 2.527346 2.130223 1.072835 3.060112 1.810893 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 1.097211 1.209296 0.246693 2 1 0 1.364063 2.129402 -0.238218 3 1 0 0.909007 1.279161 1.299651 4 6 0 1.444514 0.004373 -0.310237 5 6 0 1.073812 -1.206691 0.265193 6 1 0 1.795557 -0.005963 -1.327414 7 1 0 1.373576 -2.130804 -0.192560 8 1 0 0.917157 -1.253932 1.325565 9 6 0 -1.099327 1.204062 -0.243887 10 1 0 -1.380710 2.124368 0.232200 11 1 0 -0.887617 1.272376 -1.292226 12 6 0 -1.452983 -0.001950 0.307337 13 6 0 -1.062000 -1.210372 -0.262454 14 1 0 -1.840323 -0.015963 1.310850 15 1 0 -1.370501 -2.136132 0.186370 16 1 0 -0.887572 -1.254816 -1.320080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637604 3.6041369 2.3079423 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 227.0782638650 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) = -231.614286229 A.U. after 12 cycles Convg = 0.3203D-08 -V/T = 2.0022 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 0.001940201 -0.003319221 0.003673902 2 1 -0.000136153 -0.000259935 -0.000106573 3 1 -0.000134626 -0.000477888 -0.000284206 4 6 -0.000571753 -0.000787230 -0.000237467 5 6 0.007670467 -0.016071893 0.008796419 6 1 -0.000198589 0.000171438 -0.000026251 7 1 0.000062626 0.000032176 0.000134330 8 1 -0.000253224 0.000078959 0.000594118 9 6 -0.002454095 0.004707696 -0.001489985 10 1 0.000047892 0.000061579 -0.000304982 11 1 0.000477392 -0.000530848 -0.000256099 12 6 0.001335763 0.001015246 -0.000455001 13 6 -0.007409910 0.014088947 -0.010165474 14 1 -0.000305595 0.000521197 -0.000447246 15 1 -0.000239630 0.000506179 -0.000034518 16 1 0.000169234 0.000263600 0.000609033 ------------------------------------------------------------------- Cartesian Forces: Max 0.016071893 RMS 0.004125465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004032807 RMS 0.000598679 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 5 6 7 8 DE= -1.68D-04 DEPred=-6.31D-05 R= 2.66D+00 SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.4000D+00 4.6404D-01 Trust test= 2.66D+00 RLast= 1.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00615 0.01160 0.01787 0.02026 0.02575 Eigenvalues --- 0.03412 0.03549 0.04029 0.04051 0.04182 Eigenvalues --- 0.04305 0.04388 0.04925 0.04928 0.05102 Eigenvalues --- 0.05585 0.05725 0.06161 0.06238 0.06600 Eigenvalues --- 0.06720 0.08730 0.09562 0.09986 0.10365 Eigenvalues --- 0.12177 0.25272 0.25385 0.25837 0.27007 Eigenvalues --- 0.27710 0.27810 0.28408 0.29733 0.31787 Eigenvalues --- 0.32325 0.32968 0.36299 0.36541 0.39692 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.39876786D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76790 -1.19328 0.99463 -0.56925 Iteration 1 RMS(Cart)= 0.00280333 RMS(Int)= 0.00001459 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000824 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02910 0.00029 0.00040 -0.00015 0.00026 2.02935 R2 2.02565 0.00040 -0.00074 0.00116 0.00042 2.02607 R3 2.59287 -0.00008 -0.00285 0.00048 -0.00238 2.59049 R4 4.25313 -0.00109 -0.00002 0.00000 -0.00001 4.25313 R5 4.99176 -0.00057 -0.00670 -0.00187 -0.00857 4.98319 R6 4.74761 -0.00027 0.00853 0.00398 0.01252 4.76013 R7 5.33636 -0.00124 -0.00696 -0.00232 -0.00929 5.32707 R8 4.97274 -0.00053 -0.00145 -0.00124 -0.00269 4.97005 R9 4.78872 -0.00046 0.00069 0.00012 0.00083 4.78955 R10 5.41298 -0.00060 -0.00851 -0.00271 -0.01123 5.40174 R11 2.62884 0.00065 -0.00183 0.00038 -0.00146 2.62738 R12 2.03353 -0.00010 0.00043 -0.00067 -0.00023 2.03330 R13 5.31641 -0.00119 -0.00227 -0.00055 -0.00283 5.31358 R14 5.34862 -0.00034 0.00443 0.00377 0.00819 5.35681 R15 5.26434 -0.00219 0.00007 0.00107 0.00112 5.26546 R16 5.35962 -0.00059 0.00539 0.00559 0.01097 5.37059 R17 2.02948 0.00110 0.00062 -0.00016 0.00046 2.02995 R18 2.02753 0.00086 -0.00027 0.00077 0.00052 2.02805 R19 5.29051 -0.00250 -0.00389 -0.00183 -0.00573 5.28478 R20 4.15745 -0.00403 -0.00002 0.00000 -0.00003 4.15742 R21 4.94399 -0.00251 -0.00380 -0.00287 -0.00667 4.93732 R22 4.76662 -0.00200 0.00338 0.00147 0.00487 4.77149 R23 4.92204 -0.00242 0.00181 -0.00069 0.00112 4.92316 R24 5.41854 -0.00086 -0.00324 -0.00014 -0.00338 5.41516 R25 4.79587 -0.00211 -0.00237 -0.00017 -0.00254 4.79334 R26 2.02897 0.00037 0.00021 0.00011 0.00033 2.02929 R27 2.02519 0.00041 -0.00015 0.00107 0.00094 2.02613 R28 2.59339 -0.00010 -0.00218 -0.00009 -0.00226 2.59113 R29 2.63060 0.00055 -0.00209 -0.00016 -0.00225 2.62835 R30 2.03290 -0.00004 0.00077 -0.00073 0.00004 2.03294 R31 2.02972 0.00115 0.00017 0.00003 0.00021 2.02992 R32 2.02736 0.00082 -0.00014 0.00085 0.00073 2.02809 A1 2.01684 -0.00033 -0.00340 -0.00020 -0.00359 2.01324 A2 2.10168 -0.00003 0.00279 -0.00002 0.00278 2.10446 A3 1.50455 0.00010 -0.00416 -0.00034 -0.00451 1.50005 A4 1.46882 0.00000 0.00139 -0.00097 0.00041 1.46923 A5 2.21641 0.00030 -0.00027 -0.00034 -0.00061 2.21580 A6 2.09485 0.00026 0.00077 0.00074 0.00150 2.09636 A7 1.38789 0.00003 0.00165 -0.00089 0.00076 1.38865 A8 2.05032 0.00027 -0.00023 -0.00048 -0.00073 2.04960 A9 2.14055 0.00003 0.00077 -0.00016 0.00060 2.14116 A10 1.43097 -0.00013 0.00094 -0.00024 0.00070 1.43167 A11 0.71794 0.00012 -0.00076 0.00009 -0.00068 0.71726 A12 0.79758 0.00020 0.00160 0.00010 0.00170 0.79928 A13 0.80994 0.00028 0.00001 0.00056 0.00057 0.81051 A14 2.12840 -0.00015 -0.00056 0.00038 -0.00017 2.12823 A15 2.06540 0.00006 0.00062 0.00000 0.00061 2.06601 A16 1.71956 0.00028 -0.00095 0.00004 -0.00091 1.71865 A17 1.90316 0.00042 -0.00086 0.00082 -0.00005 1.90311 A18 2.05959 0.00001 -0.00089 -0.00027 -0.00116 2.05844 A19 1.69162 -0.00039 0.00022 0.00029 0.00049 1.69211 A20 1.89016 -0.00031 -0.00091 0.00023 -0.00068 1.88947 A21 1.89796 0.00010 -0.00365 0.00005 -0.00361 1.89436 A22 1.51591 -0.00003 -0.00354 -0.00002 -0.00356 1.51236 A23 1.88130 0.00009 -0.00223 0.00076 -0.00146 1.87984 A24 1.49814 -0.00015 -0.00197 0.00084 -0.00112 1.49702 A25 0.89178 0.00037 -0.00057 0.00015 -0.00042 0.89136 A26 0.99348 0.00045 -0.00133 0.00067 -0.00067 0.99281 A27 1.00028 0.00048 -0.00099 0.00048 -0.00051 0.99977 A28 0.92461 0.00043 -0.00174 0.00111 -0.00062 0.92398 A29 2.09256 -0.00036 0.00165 -0.00055 0.00110 2.09366 A30 2.07836 0.00022 0.00132 0.00083 0.00214 2.08050 A31 1.44256 0.00021 -0.00031 -0.00040 -0.00071 1.44185 A32 2.14811 0.00090 0.00117 0.00079 0.00196 2.15007 A33 2.00878 -0.00056 -0.00314 -0.00015 -0.00329 2.00549 A34 2.25057 0.00074 0.00097 -0.00013 0.00084 2.25141 A35 1.51301 0.00018 -0.00076 0.00080 0.00004 1.51305 A36 1.50349 0.00001 0.00123 -0.00187 -0.00065 1.50284 A37 1.44821 0.00018 -0.00133 -0.00199 -0.00332 1.44489 A38 2.10221 0.00096 -0.00179 -0.00048 -0.00231 2.09990 A39 0.80944 0.00066 0.00136 0.00012 0.00148 0.81092 A40 0.81737 0.00067 -0.00034 0.00076 0.00042 0.81779 A41 0.71940 0.00061 -0.00067 0.00029 -0.00039 0.71901 A42 0.71721 0.00013 -0.00078 0.00024 -0.00055 0.71666 A43 0.80035 0.00018 0.00051 0.00020 0.00071 0.80106 A44 1.51373 0.00007 -0.00667 -0.00069 -0.00737 1.50637 A45 1.36409 0.00013 0.00601 0.00134 0.00736 1.37145 A46 2.15243 -0.00001 -0.00232 -0.00097 -0.00331 2.14913 A47 0.80984 0.00028 -0.00029 0.00054 0.00024 0.81008 A48 1.48289 -0.00004 -0.00194 -0.00176 -0.00371 1.47918 A49 2.02349 0.00039 0.00459 0.00209 0.00668 2.03017 A50 2.23057 0.00025 -0.00419 -0.00096 -0.00515 2.22542 A51 1.43815 -0.00015 -0.00086 -0.00080 -0.00166 1.43649 A52 2.01627 -0.00037 -0.00358 -0.00019 -0.00375 2.01253 A53 2.10320 -0.00002 0.00358 -0.00105 0.00252 2.10572 A54 2.09421 0.00027 0.00074 0.00144 0.00218 2.09639 A55 0.88819 0.00040 -0.00002 0.00063 0.00061 0.88879 A56 0.98655 0.00052 0.00052 0.00098 0.00149 0.98804 A57 1.68093 -0.00026 0.00171 0.00156 0.00327 1.68420 A58 1.92921 -0.00009 -0.00999 -0.00307 -0.01306 1.91614 A59 0.99254 0.00050 0.00037 0.00112 0.00149 0.99404 A60 0.91557 0.00050 0.00067 0.00134 0.00202 0.91759 A61 1.87386 -0.00018 0.00170 0.00182 0.00352 1.87738 A62 1.55037 -0.00022 -0.01043 -0.00348 -0.01391 1.53645 A63 1.71078 0.00033 0.00100 0.00094 0.00192 1.71271 A64 1.91072 -0.00007 -0.00801 -0.00182 -0.00983 1.90089 A65 1.88949 0.00052 0.00262 0.00171 0.00431 1.89380 A66 1.53146 -0.00034 -0.00842 -0.00210 -0.01050 1.52096 A67 2.12477 -0.00005 0.00000 0.00091 0.00091 2.12569 A68 2.07022 -0.00002 -0.00066 -0.00090 -0.00157 2.06865 A69 2.06196 -0.00003 -0.00088 -0.00020 -0.00109 2.06086 A70 0.81371 0.00062 0.00003 -0.00015 -0.00012 0.81360 A71 0.81831 0.00071 0.00008 0.00032 0.00039 0.81870 A72 1.45172 0.00011 -0.00169 -0.00137 -0.00306 1.44866 A73 2.26717 0.00065 -0.00276 -0.00181 -0.00456 2.26260 A74 0.71957 0.00058 -0.00067 0.00015 -0.00052 0.71905 A75 2.16328 0.00076 -0.00134 -0.00081 -0.00216 2.16112 A76 1.52356 0.00012 -0.00340 -0.00028 -0.00368 1.51988 A77 1.43011 0.00029 0.00205 -0.00096 0.00111 1.43122 A78 1.51850 -0.00009 -0.00212 -0.00323 -0.00536 1.51314 A79 2.08215 0.00105 0.00208 0.00062 0.00268 2.08483 A80 2.09036 -0.00025 0.00444 -0.00094 0.00348 2.09384 A81 2.07732 0.00007 -0.00048 0.00208 0.00160 2.07892 A82 2.00748 -0.00047 -0.00327 -0.00012 -0.00339 2.00409 D1 -3.10049 0.00033 -0.00102 0.00084 -0.00017 -3.10066 D2 -0.22401 -0.00007 -0.00473 0.00127 -0.00345 -0.22747 D3 -2.24135 -0.00039 -0.00166 0.00032 -0.00133 -2.24269 D4 -1.89388 -0.00015 -0.00211 -0.00021 -0.00232 -1.89619 D5 0.45111 0.00070 -0.00071 -0.00059 -0.00130 0.44982 D6 -2.95559 0.00031 -0.00442 -0.00016 -0.00458 -2.96017 D7 1.31025 -0.00001 -0.00135 -0.00110 -0.00245 1.30780 D8 1.65773 0.00023 -0.00179 -0.00164 -0.00344 1.65429 D9 -1.24074 0.00046 -0.00402 0.00021 -0.00381 -1.24455 D10 1.63574 0.00007 -0.00773 0.00064 -0.00709 1.62865 D11 -0.38160 -0.00025 -0.00466 -0.00031 -0.00497 -0.38657 D12 -0.03412 -0.00001 -0.00510 -0.00084 -0.00595 -0.04007 D13 -0.85844 0.00058 0.00006 0.00028 0.00034 -0.85810 D14 2.01804 0.00019 -0.00365 0.00071 -0.00294 2.01510 D15 0.00070 -0.00013 -0.00058 -0.00024 -0.00082 -0.00012 D16 0.34818 0.00011 -0.00102 -0.00077 -0.00180 0.34638 D17 2.55806 -0.00007 0.00443 -0.00054 0.00389 2.56195 D18 3.01563 0.00008 0.00444 -0.00067 0.00376 3.01939 D19 2.13285 0.00020 0.00542 0.00016 0.00558 2.13843 D20 -1.99939 0.00000 0.00157 -0.00042 0.00114 -1.99825 D21 0.42382 -0.00001 0.00016 -0.00023 -0.00007 0.42375 D22 0.88139 0.00014 0.00017 -0.00036 -0.00020 0.88119 D23 -0.00139 0.00026 0.00115 0.00048 0.00162 0.00023 D24 2.14955 0.00006 -0.00271 -0.00010 -0.00281 2.14674 D25 3.11102 -0.00005 -0.00379 -0.00031 -0.00411 3.10691 D26 -2.71460 0.00009 -0.00379 -0.00044 -0.00424 -2.71884 D27 2.68580 0.00021 -0.00281 0.00039 -0.00242 2.68339 D28 -1.44644 0.00002 -0.00666 -0.00019 -0.00685 -1.45329 D29 2.09167 0.00002 -0.00182 -0.00008 -0.00190 2.08977 D30 2.54923 0.00017 -0.00181 -0.00022 -0.00203 2.54721 D31 1.66645 0.00028 -0.00083 0.00062 -0.00020 1.66625 D32 -2.46579 0.00009 -0.00469 0.00004 -0.00464 -2.47043 D33 2.00828 -0.00027 0.00157 -0.00025 0.00132 2.00960 D34 -3.12890 0.00054 0.00097 -0.00097 0.00000 -3.12890 D35 -0.48326 -0.00118 -0.00027 -0.00072 -0.00100 -0.48426 D36 0.86669 -0.00037 -0.00054 -0.00036 -0.00090 0.86579 D37 1.28407 -0.00013 -0.00028 -0.00228 -0.00257 1.28150 D38 0.27696 0.00092 0.00445 -0.00144 0.00301 0.27997 D39 2.92261 -0.00080 0.00320 -0.00119 0.00201 2.92461 D40 -2.01063 0.00002 0.00294 -0.00083 0.00211 -2.00852 D41 -1.59325 0.00025 0.00319 -0.00275 0.00044 -1.59281 D42 2.29361 0.00079 -0.00013 -0.00129 -0.00143 2.29218 D43 -1.34393 -0.00093 -0.00137 -0.00105 -0.00244 -1.34636 D44 0.00602 -0.00012 -0.00164 -0.00069 -0.00233 0.00369 D45 0.42340 0.00012 -0.00138 -0.00261 -0.00400 0.41940 D46 1.95841 0.00071 -0.00065 -0.00144 -0.00208 1.95633 D47 -1.67913 -0.00101 -0.00190 -0.00119 -0.00309 -1.68222 D48 -0.32918 -0.00020 -0.00216 -0.00083 -0.00299 -0.33217 D49 0.08820 0.00004 -0.00191 -0.00275 -0.00466 0.08354 D50 2.68262 0.00017 -0.00199 0.00033 -0.00166 2.68096 D51 1.66574 0.00023 -0.00072 0.00037 -0.00034 1.66540 D52 2.13446 0.00018 0.00587 -0.00097 0.00491 2.13937 D53 -0.01229 0.00024 0.00335 0.00142 0.00476 -0.00752 D54 -1.45849 0.00003 -0.00419 0.00019 -0.00401 -1.46250 D55 -2.47536 0.00009 -0.00292 0.00023 -0.00269 -2.47806 D56 -2.00665 0.00003 0.00367 -0.00111 0.00256 -2.00409 D57 2.12979 0.00009 0.00115 0.00127 0.00241 2.13220 D58 3.11268 -0.00010 -0.00397 -0.00080 -0.00478 3.10791 D59 2.09581 -0.00004 -0.00271 -0.00076 -0.00346 2.09235 D60 2.56452 -0.00009 0.00389 -0.00210 0.00179 2.56631 D61 0.41778 -0.00003 0.00137 0.00028 0.00164 0.41942 D62 -2.71144 0.00005 -0.00374 -0.00127 -0.00502 -2.71646 D63 2.55487 0.00011 -0.00247 -0.00122 -0.00370 2.55117 D64 3.02358 0.00006 0.00412 -0.00256 0.00155 3.02514 D65 0.87684 0.00012 0.00160 -0.00018 0.00140 0.87824 D66 0.97728 0.00004 -0.00327 0.00003 -0.00324 0.97404 D67 -2.66262 -0.00009 0.00074 -0.00093 -0.00020 -2.66281 D68 -1.65371 0.00008 -0.00029 -0.00081 -0.00111 -1.65481 D69 -0.00141 0.00026 0.00117 0.00048 0.00165 0.00024 D70 -2.15668 0.00024 -0.00220 0.00378 0.00156 -2.15512 D71 1.46479 -0.00032 0.00137 -0.00125 0.00013 1.46492 D72 2.47370 -0.00016 0.00033 -0.00112 -0.00078 2.47292 D73 -2.15719 0.00003 0.00179 0.00017 0.00197 -2.15521 D74 1.97073 0.00000 -0.00157 0.00346 0.00189 1.97262 D75 -3.07197 -0.00020 -0.00178 -0.00173 -0.00351 -3.07548 D76 -2.06306 -0.00003 -0.00282 -0.00161 -0.00443 -2.06748 D77 -0.41076 0.00015 -0.00136 -0.00032 -0.00167 -0.41243 D78 -2.56603 0.00013 -0.00472 0.00298 -0.00176 -2.56778 D79 2.75766 -0.00019 -0.00204 -0.00161 -0.00363 2.75403 D80 -2.51661 -0.00002 -0.00308 -0.00148 -0.00454 -2.52116 D81 -0.86432 0.00016 -0.00162 -0.00019 -0.00179 -0.86611 D82 -3.01959 0.00014 -0.00498 0.00310 -0.00187 -3.02146 D83 -0.41697 0.00015 -0.00005 0.00020 0.00015 -0.41682 D84 -0.86978 0.00015 -0.00042 0.00014 -0.00027 -0.87005 D85 -0.01237 0.00024 0.00337 0.00142 0.00479 -0.00758 D86 -2.18098 0.00012 0.00688 0.00270 0.00958 -2.17140 D87 -2.56052 0.00017 -0.00235 0.00133 -0.00101 -2.56153 D88 -3.01333 0.00017 -0.00271 0.00128 -0.00142 -3.01475 D89 -2.15592 0.00026 0.00108 0.00256 0.00364 -2.15229 D90 1.95866 0.00014 0.00459 0.00384 0.00842 1.96708 D91 -3.07015 -0.00022 -0.00085 -0.00244 -0.00328 -3.07343 D92 2.76023 -0.00021 -0.00121 -0.00249 -0.00369 2.75654 D93 -2.66555 -0.00013 0.00258 -0.00121 0.00137 -2.66418 D94 1.44903 -0.00024 0.00609 0.00007 0.00616 1.45518 D95 -2.05881 -0.00002 -0.00234 -0.00249 -0.00483 -2.06364 D96 -2.51162 -0.00002 -0.00271 -0.00254 -0.00524 -2.51686 D97 -1.65421 0.00007 0.00108 -0.00126 -0.00019 -1.65439 D98 2.46037 -0.00005 0.00459 0.00002 0.00460 2.46497 D99 2.04553 -0.00012 -0.00133 -0.00323 -0.00456 2.04096 D100 0.91350 -0.00025 0.00317 0.00209 0.00527 0.91876 D101 -0.37396 -0.00024 -0.00569 -0.00143 -0.00712 -0.38108 D102 -0.02871 0.00000 -0.00619 -0.00151 -0.00770 -0.03642 D103 -1.21757 0.00035 -0.00782 -0.00250 -0.01032 -1.22789 D104 1.67531 -0.00011 -0.01508 -0.00340 -0.01848 1.65683 D105 0.00612 -0.00011 -0.00167 -0.00070 -0.00237 0.00375 D106 0.35137 0.00013 -0.00216 -0.00078 -0.00295 0.34842 D107 -0.83749 0.00047 -0.00380 -0.00177 -0.00557 -0.84306 D108 2.05539 0.00001 -0.01106 -0.00267 -0.01373 2.04166 D109 -2.25801 -0.00031 0.00281 0.00131 0.00413 -2.25388 D110 -1.91276 -0.00007 0.00232 0.00124 0.00354 -1.90922 D111 -3.10162 0.00027 0.00068 0.00025 0.00093 -3.10070 D112 -0.20874 -0.00019 -0.00658 -0.00066 -0.00723 -0.21597 D113 1.29283 0.00012 0.00151 0.00079 0.00230 1.29514 D114 1.63808 0.00036 0.00101 0.00071 0.00172 1.63980 D115 0.44922 0.00071 -0.00062 -0.00027 -0.00089 0.44833 D116 -2.94108 0.00024 -0.00788 -0.00118 -0.00906 -2.95014 D117 0.00068 -0.00013 -0.00057 -0.00023 -0.00080 -0.00012 D118 0.41756 0.00006 -0.00132 -0.00174 -0.00305 0.41450 D119 2.31351 0.00064 -0.00342 -0.00368 -0.00710 2.30641 D120 -1.33440 -0.00092 -0.00287 -0.00149 -0.00436 -1.33875 D121 -0.33315 -0.00023 -0.00120 -0.00068 -0.00188 -0.33502 D122 0.08373 -0.00004 -0.00195 -0.00219 -0.00413 0.07959 D123 1.97968 0.00054 -0.00405 -0.00412 -0.00818 1.97150 D124 -1.66823 -0.00102 -0.00350 -0.00194 -0.00544 -1.67366 D125 0.84660 -0.00030 0.00347 0.00152 0.00499 0.85159 D126 1.26347 -0.00011 0.00272 0.00001 0.00273 1.26620 D127 -3.12376 0.00047 0.00062 -0.00193 -0.00131 -3.12507 D128 -0.48848 -0.00109 0.00117 0.00026 0.00143 -0.48705 D129 -2.04742 0.00016 0.01066 0.00251 0.01318 -2.03423 D130 -1.63054 0.00035 0.00991 0.00101 0.01093 -1.61962 D131 0.26541 0.00093 0.00781 -0.00093 0.00688 0.27229 D132 2.90069 -0.00063 0.00836 0.00126 0.00962 2.91031 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.019732 0.001800 NO RMS Displacement 0.002805 0.001200 NO Predicted change in Energy=-2.626285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596471 -0.029023 -1.295400 2 1 0 1.151896 -0.159805 -2.205145 3 1 0 -0.407221 -0.405623 -1.312176 4 6 0 0.951997 0.941275 -0.394680 5 6 0 0.283029 1.104233 0.813212 6 1 0 1.908876 1.419712 -0.509569 7 1 0 0.580972 1.882850 1.490628 8 1 0 -0.747411 0.812935 0.884550 9 6 0 1.358912 -1.833168 -0.186705 10 1 0 1.041593 -2.593943 -0.874963 11 1 0 2.374674 -1.508679 -0.298534 12 6 0 0.706612 -1.653366 1.005888 13 6 0 1.066789 -0.644797 1.893335 14 1 0 -0.240434 -2.142235 1.152252 15 1 0 0.545507 -0.539936 2.826690 16 1 0 2.081215 -0.294557 1.901949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073888 0.000000 3 H 1.072150 1.813468 0.000000 4 C 1.370830 2.128408 2.122123 0.000000 5 C 2.414282 3.385734 2.696920 1.390350 0.000000 6 H 2.106839 2.437800 3.056195 1.075974 2.119588 7 H 3.378972 4.261118 3.750912 2.139768 1.074201 8 H 2.695756 3.754971 2.534998 2.130936 1.073197 9 C 2.250657 2.630038 2.534520 2.811827 3.284156 10 H 2.636989 2.776072 2.660632 3.568818 4.135439 11 H 2.518954 2.636250 3.159611 2.834701 3.526792 12 C 2.818962 3.569277 2.858480 2.958710 2.796586 13 C 3.281526 4.127953 3.536271 2.786362 2.200012 14 H 3.340221 4.140136 3.019445 3.650059 3.305831 15 H 4.153945 5.082477 4.249228 3.568816 2.612716 16 H 3.535254 4.213077 4.066356 2.841992 2.524963 6 7 8 9 10 6 H 0.000000 7 H 2.445120 0.000000 8 H 3.060655 1.810152 0.000000 9 C 3.314805 4.150594 3.547682 0.000000 10 H 4.122513 5.084276 4.231221 1.073856 0.000000 11 H 2.972705 4.233312 4.066570 1.072181 1.813056 12 C 3.631233 3.571495 2.865579 1.371169 2.129436 13 C 3.277996 2.605224 2.536524 2.413323 3.385746 14 H 4.479805 4.121955 3.010269 2.108610 2.440744 15 H 4.102393 2.766986 2.696999 3.378554 4.262309 16 H 2.963755 2.676007 3.203555 2.692865 3.752230 11 12 13 14 15 11 H 0.000000 12 C 2.122471 0.000000 13 C 2.694651 1.390863 0.000000 14 H 3.056953 1.075785 2.121405 0.000000 15 H 3.748512 2.140327 1.074190 2.447204 0.000000 16 H 2.530284 2.130450 1.073220 3.060395 1.809353 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 1.095427 1.208668 0.247653 2 1 0 1.359878 2.131579 -0.233529 3 1 0 0.906212 1.277784 1.300709 4 6 0 1.443409 0.006226 -0.311112 5 6 0 1.074422 -1.205479 0.262205 6 1 0 1.791026 -0.002939 -1.329345 7 1 0 1.374371 -2.129353 -0.196483 8 1 0 0.918745 -1.257087 1.322796 9 6 0 -1.100494 1.202321 -0.245651 10 1 0 -1.377289 2.124671 0.229557 11 1 0 -0.894455 1.271434 -1.295577 12 6 0 -1.449554 -0.002052 0.309097 13 6 0 -1.062664 -1.210662 -0.260180 14 1 0 -1.822882 -0.014036 1.317956 15 1 0 -1.365376 -2.137445 0.190734 16 1 0 -0.893502 -1.258742 -1.318893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656251 3.6094652 2.3111902 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 227.1824697137 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) = -231.614330144 A.U. after 10 cycles Convg = 0.2416D-08 -V/T = 2.0022 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 0.001712300 -0.004466800 0.002425614 2 1 0.000076053 -0.000002915 0.000070636 3 1 -0.000090681 -0.000289144 -0.000045829 4 6 0.000032176 -0.000182981 0.000118846 5 6 0.007002162 -0.015653689 0.009830400 6 1 -0.000182421 0.000323286 -0.000238344 7 1 0.000266078 -0.000087419 -0.000035171 8 1 -0.000089644 0.000014250 0.000276396 9 6 -0.001688201 0.004458158 -0.002960484 10 1 -0.000197820 0.000031792 0.000019046 11 1 0.000152995 -0.000317173 0.000012353 12 6 0.000321651 0.000510028 -0.000120606 13 6 -0.006782806 0.015319646 -0.009308591 14 1 -0.000119028 0.000136645 -0.000173977 15 1 -0.000445157 0.000148506 -0.000216438 16 1 0.000032343 0.000057809 0.000346149 ------------------------------------------------------------------- Cartesian Forces: Max 0.015653689 RMS 0.004132745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004085889 RMS 0.000599702 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 5 6 7 8 9 DE= -4.39D-05 DEPred=-2.63D-05 R= 1.67D+00 SS= 1.41D+00 RLast= 6.83D-02 DXNew= 2.4000D+00 2.0492D-01 Trust test= 1.67D+00 RLast= 6.83D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00545 0.01164 0.01768 0.01945 0.02522 Eigenvalues --- 0.02764 0.03567 0.04030 0.04063 0.04189 Eigenvalues --- 0.04286 0.04352 0.04619 0.04934 0.05102 Eigenvalues --- 0.05521 0.05578 0.06199 0.06242 0.06334 Eigenvalues --- 0.06617 0.07808 0.09567 0.09967 0.10368 Eigenvalues --- 0.12233 0.25284 0.25355 0.25735 0.26511 Eigenvalues --- 0.27727 0.27813 0.28410 0.29794 0.31806 Eigenvalues --- 0.32217 0.32968 0.36441 0.36539 0.41816 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.65536251D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45523 -2.03060 0.67509 -0.12431 0.02459 Iteration 1 RMS(Cart)= 0.00270304 RMS(Int)= 0.00001632 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00001346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001346 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02935 0.00027 0.00003 0.00011 0.00014 2.02949 R2 2.02607 0.00035 0.00103 -0.00071 0.00032 2.02639 R3 2.59049 0.00059 0.00000 -0.00029 -0.00029 2.59020 R4 4.25313 -0.00118 0.00000 0.00000 0.00001 4.25313 R5 4.98319 -0.00065 -0.00464 -0.00126 -0.00591 4.97727 R6 4.76013 -0.00037 0.00933 0.00242 0.01176 4.77190 R7 5.32707 -0.00093 -0.00501 -0.00145 -0.00648 5.32059 R8 4.97005 -0.00062 -0.00231 -0.00027 -0.00259 4.96747 R9 4.78955 -0.00048 0.00053 -0.00068 -0.00012 4.78943 R10 5.40174 -0.00048 -0.00450 -0.00224 -0.00675 5.39500 R11 2.62738 0.00107 0.00022 -0.00039 -0.00016 2.62722 R12 2.03330 0.00001 -0.00030 0.00025 -0.00005 2.03325 R13 5.31358 -0.00090 -0.00120 -0.00008 -0.00129 5.31229 R14 5.35681 -0.00033 0.00981 0.00206 0.01186 5.36867 R15 5.26546 -0.00200 0.00282 0.00127 0.00408 5.26954 R16 5.37059 -0.00058 0.01316 0.00440 0.01757 5.38815 R17 2.02995 0.00105 0.00008 0.00016 0.00025 2.03019 R18 2.02805 0.00076 0.00070 -0.00044 0.00026 2.02830 R19 5.28478 -0.00221 -0.00411 -0.00084 -0.00497 5.27981 R20 4.15742 -0.00409 -0.00004 0.00000 -0.00004 4.15738 R21 4.93732 -0.00255 -0.00563 -0.00170 -0.00734 4.92997 R22 4.77149 -0.00201 0.00357 0.00101 0.00459 4.77608 R23 4.92316 -0.00253 -0.00054 -0.00060 -0.00114 4.92202 R24 5.41516 -0.00078 0.00086 0.00001 0.00087 5.41603 R25 4.79334 -0.00211 -0.00058 -0.00095 -0.00152 4.79181 R26 2.02929 0.00032 0.00013 0.00013 0.00027 2.02956 R27 2.02613 0.00025 0.00098 -0.00063 0.00036 2.02649 R28 2.59113 0.00050 -0.00034 -0.00009 -0.00041 2.59073 R29 2.62835 0.00104 -0.00070 -0.00020 -0.00087 2.62748 R30 2.03294 0.00002 -0.00013 0.00029 0.00016 2.03310 R31 2.02992 0.00109 0.00009 0.00009 0.00019 2.03011 R32 2.02809 0.00070 0.00080 -0.00046 0.00035 2.02844 A1 2.01324 -0.00008 -0.00258 0.00117 -0.00141 2.01184 A2 2.10446 -0.00007 0.00119 -0.00080 0.00039 2.10485 A3 1.50005 0.00015 -0.00183 0.00039 -0.00145 1.49860 A4 1.46923 0.00008 -0.00145 -0.00010 -0.00154 1.46768 A5 2.21580 0.00039 -0.00065 -0.00002 -0.00066 2.21514 A6 2.09636 0.00003 0.00211 -0.00021 0.00190 2.09825 A7 1.38865 0.00012 -0.00101 -0.00056 -0.00157 1.38708 A8 2.04960 0.00032 -0.00095 -0.00055 -0.00154 2.04806 A9 2.14116 0.00000 0.00003 0.00022 0.00025 2.14141 A10 1.43167 -0.00022 -0.00026 -0.00006 -0.00033 1.43135 A11 0.71726 0.00017 -0.00069 0.00018 -0.00051 0.71675 A12 0.79928 0.00027 0.00071 0.00008 0.00080 0.80007 A13 0.81051 0.00028 0.00093 -0.00027 0.00066 0.81117 A14 2.12823 -0.00013 0.00082 0.00086 0.00167 2.12990 A15 2.06601 0.00002 0.00031 -0.00073 -0.00042 2.06559 A16 1.71865 0.00034 -0.00004 0.00002 -0.00002 1.71863 A17 1.90311 0.00040 0.00128 -0.00005 0.00123 1.90434 A18 2.05844 0.00002 -0.00124 -0.00007 -0.00129 2.05715 A19 1.69211 -0.00031 0.00044 0.00030 0.00075 1.69286 A20 1.88947 -0.00031 0.00015 -0.00046 -0.00031 1.88917 A21 1.89436 0.00011 -0.00061 0.00006 -0.00056 1.89379 A22 1.51236 0.00002 -0.00045 0.00026 -0.00019 1.51217 A23 1.87984 0.00012 0.00061 0.00114 0.00175 1.88159 A24 1.49702 -0.00009 0.00107 0.00146 0.00253 1.49955 A25 0.89136 0.00053 0.00028 0.00018 0.00047 0.89183 A26 0.99281 0.00052 0.00103 -0.00002 0.00101 0.99382 A27 0.99977 0.00054 0.00092 -0.00012 0.00080 1.00057 A28 0.92398 0.00045 0.00216 -0.00009 0.00207 0.92605 A29 2.09366 -0.00040 -0.00046 -0.00060 -0.00105 2.09261 A30 2.08050 0.00001 0.00252 -0.00031 0.00221 2.08270 A31 1.44185 0.00016 -0.00062 -0.00026 -0.00089 1.44096 A32 2.15007 0.00087 0.00209 0.00097 0.00303 2.15310 A33 2.00549 -0.00032 -0.00232 0.00094 -0.00138 2.00411 A34 2.25141 0.00079 0.00010 -0.00036 -0.00028 2.25113 A35 1.51305 0.00021 0.00097 0.00088 0.00187 1.51492 A36 1.50284 0.00006 -0.00301 -0.00119 -0.00418 1.49867 A37 1.44489 0.00028 -0.00353 -0.00166 -0.00519 1.43970 A38 2.09990 0.00100 -0.00118 -0.00072 -0.00198 2.09792 A39 0.81092 0.00070 0.00083 -0.00003 0.00080 0.81172 A40 0.81779 0.00067 0.00116 -0.00015 0.00102 0.81881 A41 0.71901 0.00064 -0.00023 0.00036 0.00014 0.71914 A42 0.71666 0.00018 -0.00025 0.00024 -0.00002 0.71664 A43 0.80106 0.00027 0.00056 -0.00020 0.00036 0.80142 A44 1.50637 0.00012 -0.00296 -0.00009 -0.00307 1.50329 A45 1.37145 0.00021 0.00387 0.00123 0.00511 1.37655 A46 2.14913 0.00000 -0.00202 -0.00064 -0.00266 2.14647 A47 0.81008 0.00031 0.00081 -0.00019 0.00061 0.81070 A48 1.47918 0.00003 -0.00341 -0.00095 -0.00438 1.47481 A49 2.03017 0.00043 0.00486 0.00144 0.00626 2.03643 A50 2.22542 0.00038 -0.00259 -0.00086 -0.00345 2.22198 A51 1.43649 -0.00022 -0.00161 -0.00059 -0.00220 1.43429 A52 2.01253 -0.00009 -0.00296 0.00131 -0.00163 2.01090 A53 2.10572 -0.00007 -0.00019 -0.00062 -0.00083 2.10489 A54 2.09639 0.00003 0.00332 -0.00065 0.00267 2.09905 A55 0.88879 0.00055 0.00108 0.00031 0.00139 0.89018 A56 0.98804 0.00058 0.00200 0.00031 0.00230 0.99035 A57 1.68420 -0.00021 0.00330 0.00109 0.00439 1.68859 A58 1.91614 -0.00001 -0.00779 -0.00189 -0.00967 1.90648 A59 0.99404 0.00057 0.00215 0.00043 0.00258 0.99662 A60 0.91759 0.00051 0.00303 0.00051 0.00354 0.92113 A61 1.87738 -0.00020 0.00369 0.00081 0.00450 1.88188 A62 1.53645 -0.00013 -0.00834 -0.00189 -0.01022 1.52623 A63 1.71271 0.00037 0.00181 0.00056 0.00236 1.71507 A64 1.90089 0.00000 -0.00513 -0.00118 -0.00629 1.89460 A65 1.89380 0.00047 0.00356 0.00076 0.00432 1.89812 A66 1.52096 -0.00023 -0.00550 -0.00115 -0.00663 1.51433 A67 2.12569 -0.00006 0.00228 0.00129 0.00357 2.12926 A68 2.06865 -0.00002 -0.00211 -0.00059 -0.00269 2.06596 A69 2.06086 -0.00001 -0.00101 -0.00090 -0.00189 2.05897 A70 0.81360 0.00067 -0.00030 -0.00028 -0.00057 0.81302 A71 0.81870 0.00070 0.00054 -0.00031 0.00023 0.81893 A72 1.44866 0.00009 -0.00299 -0.00105 -0.00405 1.44461 A73 2.26260 0.00075 -0.00377 -0.00136 -0.00516 2.25744 A74 0.71905 0.00062 -0.00033 0.00029 -0.00004 0.71901 A75 2.16112 0.00077 -0.00173 -0.00026 -0.00202 2.15910 A76 1.51988 0.00019 -0.00149 0.00036 -0.00111 1.51877 A77 1.43122 0.00039 -0.00111 -0.00032 -0.00140 1.42982 A78 1.51314 -0.00001 -0.00596 -0.00215 -0.00810 1.50503 A79 2.08483 0.00109 0.00162 0.00063 0.00218 2.08701 A80 2.09384 -0.00035 0.00065 -0.00087 -0.00027 2.09358 A81 2.07892 -0.00011 0.00365 -0.00021 0.00346 2.08239 A82 2.00409 -0.00023 -0.00265 0.00145 -0.00118 2.00291 D1 -3.10066 0.00033 0.00140 0.00085 0.00225 -3.09841 D2 -0.22747 -0.00004 0.00077 0.00110 0.00187 -0.22559 D3 -2.24269 -0.00042 -0.00007 0.00001 -0.00006 -2.24274 D4 -1.89619 -0.00017 -0.00138 -0.00034 -0.00172 -1.89791 D5 0.44982 0.00067 -0.00003 0.00013 0.00010 0.44991 D6 -2.96017 0.00030 -0.00067 0.00038 -0.00028 -2.96045 D7 1.30780 -0.00008 -0.00151 -0.00070 -0.00221 1.30558 D8 1.65429 0.00017 -0.00281 -0.00105 -0.00388 1.65041 D9 -1.24455 0.00048 -0.00021 0.00090 0.00070 -1.24385 D10 1.62865 0.00011 -0.00084 0.00115 0.00032 1.62897 D11 -0.38657 -0.00027 -0.00168 0.00007 -0.00161 -0.38817 D12 -0.04007 -0.00002 -0.00299 -0.00028 -0.00327 -0.04335 D13 -0.85810 0.00063 0.00082 0.00055 0.00136 -0.85673 D14 2.01510 0.00027 0.00019 0.00080 0.00098 2.01609 D15 -0.00012 -0.00011 -0.00065 -0.00029 -0.00094 -0.00106 D16 0.34638 0.00014 -0.00196 -0.00064 -0.00261 0.34377 D17 2.56195 -0.00018 0.00057 -0.00165 -0.00108 2.56087 D18 3.01939 -0.00008 -0.00001 -0.00184 -0.00185 3.01754 D19 2.13843 0.00008 0.00243 -0.00051 0.00191 2.14035 D20 -1.99825 -0.00004 0.00011 -0.00167 -0.00158 -1.99983 D21 0.42375 -0.00004 -0.00056 -0.00056 -0.00111 0.42264 D22 0.88119 0.00006 -0.00113 -0.00075 -0.00188 0.87931 D23 0.00023 0.00022 0.00130 0.00057 0.00188 0.00212 D24 2.14674 0.00010 -0.00101 -0.00058 -0.00161 2.14513 D25 3.10691 -0.00010 -0.00144 -0.00002 -0.00145 3.10545 D26 -2.71884 0.00000 -0.00202 -0.00021 -0.00222 -2.72106 D27 2.68339 0.00017 0.00042 0.00111 0.00154 2.68493 D28 -1.45329 0.00005 -0.00190 -0.00004 -0.00195 -1.45525 D29 2.08977 -0.00005 0.00046 -0.00040 0.00008 2.08985 D30 2.54721 0.00005 -0.00011 -0.00058 -0.00069 2.54652 D31 1.66625 0.00021 0.00232 0.00074 0.00308 1.66933 D32 -2.47043 0.00009 0.00001 -0.00042 -0.00042 -2.47085 D33 2.00960 -0.00009 -0.00126 -0.00001 -0.00128 2.00832 D34 -3.12890 0.00050 -0.00141 -0.00146 -0.00288 -3.13178 D35 -0.48426 -0.00116 -0.00263 -0.00112 -0.00377 -0.48803 D36 0.86579 -0.00042 -0.00097 -0.00066 -0.00163 0.86416 D37 1.28150 -0.00015 -0.00411 -0.00299 -0.00712 1.27438 D38 0.27997 0.00087 -0.00102 -0.00161 -0.00263 0.27735 D39 2.92461 -0.00079 -0.00224 -0.00127 -0.00351 2.92110 D40 -2.00852 -0.00005 -0.00058 -0.00081 -0.00137 -2.00989 D41 -1.59281 0.00021 -0.00371 -0.00314 -0.00687 -1.59968 D42 2.29218 0.00082 -0.00193 -0.00137 -0.00332 2.28887 D43 -1.34636 -0.00085 -0.00315 -0.00103 -0.00420 -1.35057 D44 0.00369 -0.00011 -0.00149 -0.00057 -0.00206 0.00162 D45 0.41940 0.00016 -0.00463 -0.00290 -0.00756 0.41184 D46 1.95633 0.00073 -0.00193 -0.00159 -0.00353 1.95280 D47 -1.68222 -0.00093 -0.00316 -0.00125 -0.00442 -1.68663 D48 -0.33217 -0.00019 -0.00150 -0.00079 -0.00228 -0.33444 D49 0.08354 0.00007 -0.00463 -0.00312 -0.00777 0.07577 D50 2.68096 0.00014 0.00037 0.00136 0.00172 2.68268 D51 1.66540 0.00019 0.00148 0.00080 0.00227 1.66767 D52 2.13937 0.00007 0.00059 -0.00042 0.00017 2.13954 D53 -0.00752 0.00022 0.00306 0.00116 0.00421 -0.00331 D54 -1.46250 0.00006 -0.00101 0.00145 0.00043 -1.46207 D55 -2.47806 0.00011 0.00010 0.00089 0.00098 -2.47707 D56 -2.00409 -0.00001 -0.00079 -0.00033 -0.00111 -2.00520 D57 2.13220 0.00014 0.00168 0.00125 0.00293 2.13513 D58 3.10791 -0.00013 -0.00235 -0.00004 -0.00238 3.10552 D59 2.09235 -0.00008 -0.00124 -0.00060 -0.00183 2.09051 D60 2.56631 -0.00020 -0.00213 -0.00181 -0.00393 2.56239 D61 0.41942 -0.00004 0.00034 -0.00023 0.00011 0.41953 D62 -2.71646 -0.00002 -0.00350 -0.00042 -0.00393 -2.72039 D63 2.55117 0.00002 -0.00239 -0.00098 -0.00338 2.54779 D64 3.02514 -0.00010 -0.00328 -0.00219 -0.00547 3.01967 D65 0.87824 0.00006 -0.00081 -0.00061 -0.00143 0.87681 D66 0.97404 -0.00013 0.00023 -0.00082 -0.00059 0.97345 D67 -2.66281 -0.00009 -0.00180 -0.00177 -0.00357 -2.66638 D68 -1.65481 0.00011 -0.00242 -0.00103 -0.00344 -1.65826 D69 0.00024 0.00023 0.00132 0.00058 0.00191 0.00214 D70 -2.15512 0.00033 0.00471 0.00327 0.00795 -2.14717 D71 1.46492 -0.00031 -0.00237 -0.00140 -0.00376 1.46116 D72 2.47292 -0.00012 -0.00298 -0.00067 -0.00364 2.46928 D73 -2.15521 0.00000 0.00076 0.00095 0.00171 -2.15351 D74 1.97262 0.00010 0.00415 0.00363 0.00775 1.98037 D75 -3.07548 -0.00016 -0.00358 -0.00216 -0.00574 -3.08122 D76 -2.06748 0.00003 -0.00420 -0.00143 -0.00562 -2.07311 D77 -0.41243 0.00015 -0.00046 0.00019 -0.00027 -0.41270 D78 -2.56778 0.00025 0.00293 0.00287 0.00577 -2.56201 D79 2.75403 -0.00010 -0.00294 -0.00200 -0.00493 2.74910 D80 -2.52116 0.00010 -0.00356 -0.00127 -0.00481 -2.52597 D81 -0.86611 0.00022 0.00018 0.00035 0.00054 -0.86556 D82 -3.02146 0.00031 0.00357 0.00303 0.00659 -3.01488 D83 -0.41682 0.00014 0.00057 0.00053 0.00109 -0.41574 D84 -0.87005 0.00019 0.00079 0.00069 0.00148 -0.86857 D85 -0.00758 0.00022 0.00308 0.00117 0.00424 -0.00334 D86 -2.17140 0.00005 0.00658 0.00203 0.00861 -2.16279 D87 -2.56153 0.00024 0.00169 0.00169 0.00338 -2.55815 D88 -3.01475 0.00029 0.00191 0.00186 0.00377 -3.01098 D89 -2.15229 0.00032 0.00420 0.00233 0.00653 -2.14575 D90 1.96708 0.00015 0.00770 0.00319 0.01090 1.97798 D91 -3.07343 -0.00019 -0.00432 -0.00257 -0.00690 -3.08032 D92 2.75654 -0.00014 -0.00410 -0.00241 -0.00651 2.75003 D93 -2.66418 -0.00011 -0.00180 -0.00193 -0.00374 -2.66793 D94 1.45518 -0.00028 0.00169 -0.00107 0.00062 1.45581 D95 -2.06364 0.00003 -0.00570 -0.00195 -0.00765 -2.07129 D96 -2.51686 0.00008 -0.00548 -0.00178 -0.00726 -2.52412 D97 -1.65439 0.00011 -0.00318 -0.00130 -0.00450 -1.65889 D98 2.46497 -0.00006 0.00031 -0.00045 -0.00013 2.46485 D99 2.04096 0.00005 -0.00657 -0.00163 -0.00820 2.03277 D100 0.91876 -0.00046 0.00554 0.00171 0.00725 0.92602 D101 -0.38108 -0.00028 -0.00344 -0.00017 -0.00361 -0.38469 D102 -0.03642 -0.00003 -0.00396 -0.00030 -0.00426 -0.04068 D103 -1.22789 0.00038 -0.00554 -0.00043 -0.00597 -1.23386 D104 1.65683 -0.00004 -0.00935 -0.00148 -0.01082 1.64601 D105 0.00375 -0.00011 -0.00152 -0.00058 -0.00210 0.00165 D106 0.34842 0.00014 -0.00204 -0.00072 -0.00275 0.34566 D107 -0.84306 0.00055 -0.00362 -0.00084 -0.00445 -0.84752 D108 2.04166 0.00014 -0.00743 -0.00189 -0.00931 2.03235 D109 -2.25388 -0.00039 0.00273 0.00103 0.00374 -2.25015 D110 -1.90922 -0.00014 0.00221 0.00089 0.00308 -1.90614 D111 -3.10070 0.00027 0.00063 0.00077 0.00138 -3.09932 D112 -0.21597 -0.00014 -0.00319 -0.00028 -0.00348 -0.21945 D113 1.29514 0.00002 0.00289 0.00062 0.00352 1.29865 D114 1.63980 0.00027 0.00237 0.00048 0.00286 1.64267 D115 0.44833 0.00068 0.00080 0.00036 0.00116 0.44949 D116 -2.95014 0.00026 -0.00302 -0.00069 -0.00370 -2.95383 D117 -0.00012 -0.00011 -0.00064 -0.00028 -0.00092 -0.00104 D118 0.41450 0.00013 -0.00393 -0.00247 -0.00639 0.40811 D119 2.30641 0.00073 -0.00698 -0.00293 -0.00992 2.29649 D120 -1.33875 -0.00085 -0.00407 -0.00169 -0.00576 -1.34452 D121 -0.33502 -0.00023 -0.00130 -0.00052 -0.00183 -0.33685 D122 0.07959 0.00002 -0.00458 -0.00271 -0.00729 0.07230 D123 1.97150 0.00061 -0.00764 -0.00318 -0.01082 1.96068 D124 -1.67366 -0.00097 -0.00473 -0.00193 -0.00666 -1.68033 D125 0.85159 -0.00037 0.00298 0.00062 0.00360 0.85518 D126 1.26620 -0.00013 -0.00031 -0.00157 -0.00187 1.26434 D127 -3.12507 0.00047 -0.00337 -0.00203 -0.00540 -3.13047 D128 -0.48705 -0.00111 -0.00046 -0.00079 -0.00124 -0.48829 D129 -2.03423 0.00004 0.00692 0.00162 0.00855 -2.02568 D130 -1.61962 0.00029 0.00364 -0.00056 0.00309 -1.61653 D131 0.27229 0.00088 0.00058 -0.00103 -0.00044 0.27185 D132 2.91031 -0.00070 0.00349 0.00022 0.00371 2.91403 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.018735 0.001800 NO RMS Displacement 0.002704 0.001200 NO Predicted change in Energy=-8.132963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593960 -0.030592 -1.295353 2 1 0 1.148570 -0.161965 -2.205596 3 1 0 -0.408697 -0.410446 -1.311365 4 6 0 0.949598 0.940340 -0.395597 5 6 0 0.284569 1.103764 0.814308 6 1 0 1.905460 1.420171 -0.512885 7 1 0 0.586384 1.882232 1.490388 8 1 0 -0.746393 0.815117 0.890763 9 6 0 1.362693 -1.832476 -0.187318 10 1 0 1.043000 -2.591831 -0.876265 11 1 0 2.379976 -1.512418 -0.299932 12 6 0 0.709134 -1.651213 1.004117 13 6 0 1.066835 -0.645503 1.895083 14 1 0 -0.241413 -2.135178 1.144578 15 1 0 0.538668 -0.539516 2.824546 16 1 0 2.081130 -0.294614 1.911863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073962 0.000000 3 H 1.072318 1.812863 0.000000 4 C 1.370675 2.128559 2.123257 0.000000 5 C 2.415193 3.386501 2.700358 1.390267 0.000000 6 H 2.106419 2.437480 3.056804 1.075949 2.118690 7 H 3.379247 4.260880 3.754515 2.139164 1.074332 8 H 2.700161 3.759390 2.542717 2.132320 1.073333 9 C 2.250662 2.628670 2.534457 2.811145 3.284374 10 H 2.633860 2.771735 2.656157 3.565950 4.134087 11 H 2.525178 2.640386 3.164496 2.840978 3.532233 12 C 2.815536 3.565561 2.854909 2.955194 2.793954 13 C 3.283384 4.129898 3.537478 2.788522 2.199988 14 H 3.328723 4.129079 3.005718 3.639981 3.297951 15 H 4.151581 5.081029 4.244987 3.567654 2.608829 16 H 3.545084 4.223830 4.074537 2.851289 2.527394 6 7 8 9 10 6 H 0.000000 7 H 2.442655 0.000000 8 H 3.060824 1.809580 0.000000 9 C 3.313654 4.149266 3.552499 0.000000 10 H 4.119714 5.082006 4.234573 1.073998 0.000000 11 H 2.978354 4.236256 4.075458 1.072374 1.812401 12 C 3.628483 3.568860 2.866041 1.370953 2.128864 13 C 3.281556 2.604622 2.535718 2.415126 3.386611 14 H 4.471773 4.116360 3.003942 2.106829 2.437633 15 H 4.104502 2.765342 2.688109 3.379658 4.261730 16 H 2.975021 2.674054 3.204533 2.699581 3.758801 11 12 13 14 15 11 H 0.000000 12 C 2.124034 0.000000 13 C 2.700736 1.390404 0.000000 14 H 3.057143 1.075868 2.119883 0.000000 15 H 3.754906 2.139834 1.074288 2.444781 0.000000 16 H 2.542518 2.132308 1.073405 3.061145 1.808910 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 1.096553 1.207469 0.248660 2 1 0 1.361275 2.130579 -0.232156 3 1 0 0.905946 1.277986 1.301543 4 6 0 1.442927 0.005038 -0.310746 5 6 0 1.072180 -1.207577 0.259298 6 1 0 1.791281 -0.003427 -1.328707 7 1 0 1.370105 -2.130196 -0.203527 8 1 0 0.918095 -1.264635 1.319980 9 6 0 -1.098760 1.204350 -0.247393 10 1 0 -1.371604 2.126752 0.230311 11 1 0 -0.898065 1.276061 -1.298375 12 6 0 -1.446518 0.000667 0.309135 13 6 0 -1.066146 -1.210533 -0.257906 14 1 0 -1.810536 -0.008354 1.321510 15 1 0 -1.365575 -2.134869 0.200394 16 1 0 -0.902334 -1.266383 -1.317267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5605957 3.6136071 2.3114565 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 227.1854575789 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) = -231.614359387 A.U. after 11 cycles Convg = 0.2664D-08 -V/T = 2.0022 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 0.001836651 -0.004847184 0.002292226 2 1 0.000076284 0.000173538 0.000089629 3 1 -0.000022714 -0.000137836 0.000122327 4 6 0.000148365 0.000038811 0.000209891 5 6 0.006867196 -0.015382529 0.009939684 6 1 -0.000126307 0.000273791 -0.000283150 7 1 0.000239876 -0.000096570 -0.000105747 8 1 0.000029903 -0.000106252 0.000096609 9 6 -0.001644788 0.004383397 -0.003264546 10 1 -0.000204358 0.000031754 0.000144464 11 1 -0.000009847 -0.000044823 0.000172742 12 6 -0.000017249 0.000117981 -0.000026303 13 6 -0.006745192 0.015797068 -0.009218256 14 1 -0.000028145 -0.000031828 -0.000002735 15 1 -0.000361659 -0.000059717 -0.000224350 16 1 -0.000038016 -0.000109600 0.000057514 ------------------------------------------------------------------- Cartesian Forces: Max 0.015797068 RMS 0.004153385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004055719 RMS 0.000594655 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 5 6 7 8 9 10 DE= -2.92D-05 DEPred=-8.13D-06 R= 3.60D+00 SS= 1.41D+00 RLast= 6.39D-02 DXNew= 2.4000D+00 1.9174D-01 Trust test= 3.60D+00 RLast= 6.39D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00449 0.00861 0.01261 0.01802 0.02380 Eigenvalues --- 0.02605 0.03570 0.03951 0.04059 0.04199 Eigenvalues --- 0.04297 0.04356 0.04675 0.04940 0.05127 Eigenvalues --- 0.05558 0.05607 0.06175 0.06233 0.06442 Eigenvalues --- 0.06626 0.08850 0.09598 0.10035 0.10406 Eigenvalues --- 0.12245 0.25311 0.25349 0.25685 0.26907 Eigenvalues --- 0.27765 0.27840 0.28431 0.29792 0.31817 Eigenvalues --- 0.32235 0.32986 0.36412 0.36539 0.42998 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.67357558D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.58739 -2.91923 1.68120 -0.39523 0.04587 Iteration 1 RMS(Cart)= 0.00244052 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000829 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02949 0.00022 0.00008 -0.00024 -0.00016 2.02933 R2 2.02639 0.00029 -0.00030 0.00049 0.00018 2.02656 R3 2.59020 0.00062 0.00059 -0.00002 0.00057 2.59077 R4 4.25313 -0.00118 0.00002 0.00000 0.00002 4.25315 R5 4.97727 -0.00065 -0.00308 -0.00028 -0.00336 4.97392 R6 4.77190 -0.00045 0.00768 -0.00028 0.00739 4.77929 R7 5.32059 -0.00086 -0.00334 -0.00051 -0.00384 5.31676 R8 4.96747 -0.00060 -0.00158 0.00071 -0.00087 4.96660 R9 4.78943 -0.00050 -0.00084 -0.00136 -0.00222 4.78721 R10 5.39500 -0.00050 -0.00348 -0.00238 -0.00584 5.38915 R11 2.62722 0.00107 0.00026 -0.00012 0.00013 2.62736 R12 2.03325 0.00004 0.00020 -0.00004 0.00015 2.03340 R13 5.31229 -0.00084 -0.00010 0.00017 0.00007 5.31236 R14 5.36867 -0.00043 0.00909 -0.00083 0.00826 5.37693 R15 5.26954 -0.00199 0.00417 0.00029 0.00446 5.27400 R16 5.38815 -0.00069 0.01488 0.00053 0.01540 5.40356 R17 2.03019 0.00100 0.00013 -0.00030 -0.00016 2.03004 R18 2.02830 0.00070 -0.00024 0.00031 0.00006 2.02836 R19 5.27981 -0.00208 -0.00290 0.00053 -0.00236 5.27744 R20 4.15738 -0.00406 -0.00003 0.00000 -0.00003 4.15735 R21 4.92997 -0.00251 -0.00539 -0.00062 -0.00601 4.92396 R22 4.77608 -0.00202 0.00309 -0.00042 0.00268 4.77876 R23 4.92202 -0.00252 -0.00192 -0.00004 -0.00196 4.92006 R24 5.41603 -0.00078 0.00205 -0.00068 0.00137 5.41741 R25 4.79181 -0.00212 -0.00103 -0.00195 -0.00297 4.78884 R26 2.02956 0.00025 0.00019 -0.00031 -0.00012 2.02944 R27 2.02649 0.00020 -0.00042 0.00051 0.00008 2.02657 R28 2.59073 0.00055 0.00055 -0.00029 0.00026 2.59099 R29 2.62748 0.00109 0.00005 -0.00022 -0.00015 2.62733 R30 2.03310 0.00004 0.00029 -0.00001 0.00028 2.03338 R31 2.03011 0.00102 0.00014 -0.00024 -0.00009 2.03002 R32 2.02844 0.00062 -0.00025 0.00022 -0.00004 2.02841 A1 2.01184 0.00002 0.00098 0.00027 0.00125 2.01309 A2 2.10485 -0.00010 -0.00129 -0.00037 -0.00166 2.10319 A3 1.49860 0.00019 0.00066 0.00043 0.00110 1.49970 A4 1.46768 0.00014 -0.00164 0.00054 -0.00110 1.46658 A5 2.21514 0.00042 -0.00037 0.00050 0.00012 2.21525 A6 2.09825 -0.00006 0.00096 0.00022 0.00119 2.09944 A7 1.38708 0.00016 -0.00210 -0.00070 -0.00281 1.38428 A8 2.04806 0.00033 -0.00151 -0.00069 -0.00219 2.04587 A9 2.14141 0.00001 0.00014 0.00006 0.00019 2.14160 A10 1.43135 -0.00020 -0.00062 0.00030 -0.00032 1.43103 A11 0.71675 0.00018 -0.00005 0.00017 0.00013 0.71687 A12 0.80007 0.00025 0.00014 -0.00007 0.00006 0.80014 A13 0.81117 0.00025 0.00021 0.00010 0.00031 0.81148 A14 2.12990 -0.00014 0.00214 0.00013 0.00227 2.13217 A15 2.06559 0.00001 -0.00113 -0.00020 -0.00134 2.06425 A16 1.71863 0.00032 0.00034 -0.00036 -0.00002 1.71862 A17 1.90434 0.00033 0.00110 -0.00024 0.00086 1.90520 A18 2.05715 0.00004 -0.00073 0.00022 -0.00051 2.05664 A19 1.69286 -0.00031 0.00071 0.00004 0.00074 1.69360 A20 1.88917 -0.00034 -0.00034 -0.00012 -0.00046 1.88870 A21 1.89379 0.00011 0.00088 0.00049 0.00136 1.89515 A22 1.51217 0.00003 0.00133 0.00036 0.00169 1.51386 A23 1.88159 0.00013 0.00293 0.00117 0.00411 1.88570 A24 1.49955 -0.00007 0.00374 0.00116 0.00490 1.50446 A25 0.89183 0.00052 0.00073 -0.00016 0.00058 0.89241 A26 0.99382 0.00047 0.00117 -0.00016 0.00101 0.99483 A27 1.00057 0.00050 0.00084 -0.00009 0.00075 1.00133 A28 0.92605 0.00037 0.00206 -0.00018 0.00189 0.92794 A29 2.09261 -0.00041 -0.00182 -0.00016 -0.00198 2.09063 A30 2.08270 -0.00008 0.00093 0.00034 0.00129 2.08399 A31 1.44096 0.00017 -0.00073 -0.00006 -0.00079 1.44017 A32 2.15310 0.00084 0.00264 0.00020 0.00280 2.15591 A33 2.00411 -0.00022 0.00073 0.00026 0.00099 2.00510 A34 2.25113 0.00079 -0.00082 -0.00008 -0.00092 2.25021 A35 1.51492 0.00023 0.00234 0.00044 0.00281 1.51773 A36 1.49867 0.00012 -0.00438 -0.00029 -0.00467 1.49400 A37 1.43970 0.00032 -0.00461 -0.00153 -0.00613 1.43356 A38 2.09792 0.00098 -0.00146 -0.00114 -0.00259 2.09533 A39 0.81172 0.00067 0.00013 -0.00016 -0.00004 0.81168 A40 0.81881 0.00063 0.00070 -0.00003 0.00068 0.81949 A41 0.71914 0.00063 0.00055 0.00017 0.00072 0.71987 A42 0.71664 0.00019 0.00038 0.00014 0.00052 0.71716 A43 0.80142 0.00026 -0.00006 -0.00020 -0.00027 0.80115 A44 1.50329 0.00015 -0.00008 -0.00003 -0.00010 1.50319 A45 1.37655 0.00022 0.00273 -0.00002 0.00271 1.37926 A46 2.14647 0.00001 -0.00162 -0.00030 -0.00192 2.14455 A47 0.81070 0.00028 0.00036 0.00020 0.00056 0.81126 A48 1.47481 0.00008 -0.00328 -0.00010 -0.00338 1.47143 A49 2.03643 0.00041 0.00416 0.00002 0.00420 2.04063 A50 2.22198 0.00039 -0.00178 -0.00008 -0.00188 2.22010 A51 1.43429 -0.00019 -0.00179 0.00009 -0.00169 1.43260 A52 2.01090 0.00003 0.00097 0.00039 0.00135 2.01225 A53 2.10489 -0.00010 -0.00223 -0.00013 -0.00236 2.10253 A54 2.09905 -0.00007 0.00113 -0.00005 0.00108 2.10014 A55 0.89018 0.00053 0.00128 0.00001 0.00129 0.89147 A56 0.99035 0.00053 0.00175 0.00027 0.00203 0.99237 A57 1.68859 -0.00026 0.00352 0.00002 0.00353 1.69212 A58 1.90648 0.00005 -0.00517 -0.00020 -0.00537 1.90110 A59 0.99662 0.00053 0.00211 0.00031 0.00241 0.99903 A60 0.92113 0.00044 0.00281 0.00049 0.00329 0.92442 A61 1.88188 -0.00028 0.00332 0.00016 0.00348 1.88536 A62 1.52623 -0.00005 -0.00536 -0.00041 -0.00577 1.52046 A63 1.71507 0.00033 0.00182 -0.00007 0.00175 1.71682 A64 1.89460 0.00006 -0.00281 0.00013 -0.00269 1.89191 A65 1.89812 0.00040 0.00282 0.00039 0.00321 1.90133 A66 1.51433 -0.00016 -0.00284 0.00003 -0.00281 1.51152 A67 2.12926 -0.00012 0.00373 -0.00009 0.00363 2.13289 A68 2.06596 0.00002 -0.00225 0.00019 -0.00206 2.06390 A69 2.05897 0.00001 -0.00186 -0.00011 -0.00197 2.05700 A70 0.81302 0.00066 -0.00066 -0.00014 -0.00080 0.81222 A71 0.81893 0.00067 -0.00014 0.00021 0.00007 0.81900 A72 1.44461 0.00014 -0.00324 0.00004 -0.00320 1.44141 A73 2.25744 0.00078 -0.00392 -0.00038 -0.00435 2.25309 A74 0.71901 0.00062 0.00039 0.00020 0.00059 0.71960 A75 2.15910 0.00079 -0.00122 0.00025 -0.00100 2.15810 A76 1.51877 0.00023 0.00066 0.00015 0.00084 1.51961 A77 1.42982 0.00044 -0.00188 -0.00054 -0.00242 1.42740 A78 1.50503 0.00006 -0.00686 -0.00084 -0.00770 1.49734 A79 2.08701 0.00109 0.00139 -0.00003 0.00136 2.08837 A80 2.09358 -0.00040 -0.00233 -0.00028 -0.00262 2.09095 A81 2.08239 -0.00022 0.00245 0.00002 0.00248 2.08487 A82 2.00291 -0.00011 0.00134 0.00038 0.00173 2.00464 D1 -3.09841 0.00030 0.00272 -0.00040 0.00231 -3.09610 D2 -0.22559 -0.00008 0.00381 0.00026 0.00406 -0.22153 D3 -2.24274 -0.00045 0.00050 -0.00083 -0.00034 -2.24308 D4 -1.89791 -0.00020 -0.00089 -0.00091 -0.00181 -1.89972 D5 0.44991 0.00067 0.00061 -0.00081 -0.00020 0.44971 D6 -2.96045 0.00029 0.00170 -0.00014 0.00155 -2.95890 D7 1.30558 -0.00008 -0.00161 -0.00124 -0.00285 1.30273 D8 1.65041 0.00018 -0.00300 -0.00132 -0.00432 1.64609 D9 -1.24385 0.00049 0.00269 -0.00005 0.00264 -1.24120 D10 1.62897 0.00011 0.00379 0.00061 0.00439 1.63337 D11 -0.38817 -0.00026 0.00047 -0.00048 -0.00001 -0.38818 D12 -0.04335 -0.00001 -0.00091 -0.00056 -0.00148 -0.04482 D13 -0.85673 0.00064 0.00148 0.00029 0.00177 -0.85496 D14 2.01609 0.00026 0.00258 0.00095 0.00352 2.01961 D15 -0.00106 -0.00011 -0.00074 -0.00014 -0.00088 -0.00194 D16 0.34377 0.00015 -0.00212 -0.00022 -0.00235 0.34142 D17 2.56087 -0.00020 -0.00364 -0.00030 -0.00393 2.55694 D18 3.01754 -0.00009 -0.00441 -0.00033 -0.00474 3.01280 D19 2.14035 0.00006 -0.00080 0.00021 -0.00060 2.13975 D20 -1.99983 -0.00004 -0.00307 0.00002 -0.00304 -2.00287 D21 0.42264 -0.00005 -0.00136 -0.00022 -0.00157 0.42107 D22 0.87931 0.00006 -0.00214 -0.00025 -0.00238 0.87693 D23 0.00212 0.00021 0.00147 0.00029 0.00176 0.00388 D24 2.14513 0.00011 -0.00079 0.00010 -0.00068 2.14445 D25 3.10545 -0.00011 0.00022 -0.00065 -0.00043 3.10502 D26 -2.72106 -0.00001 -0.00056 -0.00068 -0.00123 -2.72230 D27 2.68493 0.00014 0.00305 -0.00014 0.00291 2.68784 D28 -1.45525 0.00005 0.00079 -0.00033 0.00046 -1.45478 D29 2.08985 -0.00011 0.00047 -0.00089 -0.00041 2.08944 D30 2.54652 -0.00001 -0.00030 -0.00092 -0.00122 2.54530 D31 1.66933 0.00015 0.00331 -0.00038 0.00292 1.67225 D32 -2.47085 0.00005 0.00104 -0.00057 0.00048 -2.47037 D33 2.00832 0.00001 -0.00159 0.00040 -0.00119 2.00713 D34 -3.13178 0.00049 -0.00365 -0.00064 -0.00431 -3.13609 D35 -0.48803 -0.00115 -0.00379 0.00042 -0.00337 -0.49140 D36 0.86416 -0.00044 -0.00159 -0.00046 -0.00205 0.86212 D37 1.27438 -0.00017 -0.00760 -0.00130 -0.00892 1.26546 D38 0.27735 0.00087 -0.00467 -0.00125 -0.00593 0.27142 D39 2.92110 -0.00076 -0.00481 -0.00019 -0.00499 2.91611 D40 -2.00989 -0.00006 -0.00261 -0.00106 -0.00367 -2.01356 D41 -1.59968 0.00021 -0.00861 -0.00190 -0.01053 -1.61022 D42 2.28887 0.00082 -0.00346 -0.00055 -0.00401 2.28485 D43 -1.35057 -0.00081 -0.00359 0.00051 -0.00308 -1.35364 D44 0.00162 -0.00010 -0.00139 -0.00037 -0.00175 -0.00013 D45 0.41184 0.00016 -0.00740 -0.00121 -0.00862 0.40321 D46 1.95280 0.00073 -0.00356 -0.00080 -0.00436 1.94844 D47 -1.68663 -0.00090 -0.00369 0.00026 -0.00342 -1.69006 D48 -0.33444 -0.00020 -0.00149 -0.00062 -0.00210 -0.33655 D49 0.07577 0.00007 -0.00750 -0.00145 -0.00897 0.06680 D50 2.68268 0.00013 0.00308 0.00017 0.00325 2.68593 D51 1.66767 0.00014 0.00268 -0.00003 0.00264 1.67031 D52 2.13954 0.00005 -0.00209 0.00063 -0.00147 2.13807 D53 -0.00331 0.00022 0.00284 0.00075 0.00358 0.00027 D54 -1.46207 0.00007 0.00292 0.00061 0.00353 -1.45854 D55 -2.47707 0.00009 0.00251 0.00041 0.00293 -2.47415 D56 -2.00520 0.00000 -0.00226 0.00106 -0.00119 -2.00639 D57 2.13513 0.00016 0.00267 0.00119 0.00386 2.13899 D58 3.10552 -0.00012 -0.00040 -0.00051 -0.00091 3.10461 D59 2.09051 -0.00011 -0.00080 -0.00071 -0.00151 2.08900 D60 2.56239 -0.00020 -0.00557 -0.00006 -0.00562 2.55676 D61 0.41953 -0.00004 -0.00064 0.00007 -0.00058 0.41896 D62 -2.72039 -0.00001 -0.00198 -0.00045 -0.00242 -2.72281 D63 2.54779 0.00000 -0.00239 -0.00064 -0.00303 2.54476 D64 3.01967 -0.00009 -0.00716 0.00001 -0.00714 3.01252 D65 0.87681 0.00007 -0.00223 0.00014 -0.00209 0.87472 D66 0.97345 -0.00021 0.00006 -0.00050 -0.00044 0.97301 D67 -2.66638 -0.00008 -0.00435 -0.00056 -0.00491 -2.67129 D68 -1.65826 0.00015 -0.00337 -0.00030 -0.00367 -1.66193 D69 0.00214 0.00021 0.00149 0.00029 0.00178 0.00392 D70 -2.14717 0.00033 0.00903 0.00077 0.00978 -2.13739 D71 1.46116 -0.00029 -0.00439 -0.00062 -0.00501 1.45614 D72 2.46928 -0.00006 -0.00341 -0.00036 -0.00377 2.46550 D73 -2.15351 0.00000 0.00144 0.00023 0.00167 -2.15184 D74 1.98037 0.00012 0.00899 0.00071 0.00968 1.99004 D75 -3.08122 -0.00015 -0.00537 -0.00091 -0.00627 -3.08749 D76 -2.07311 0.00008 -0.00438 -0.00065 -0.00503 -2.07813 D77 -0.41270 0.00015 0.00047 -0.00006 0.00042 -0.41229 D78 -2.56201 0.00026 0.00801 0.00042 0.00842 -2.55359 D79 2.74910 -0.00009 -0.00446 -0.00109 -0.00555 2.74355 D80 -2.52597 0.00014 -0.00348 -0.00083 -0.00431 -2.53028 D81 -0.86556 0.00020 0.00137 -0.00024 0.00113 -0.86443 D82 -3.01488 0.00031 0.00892 0.00024 0.00914 -3.00574 D83 -0.41574 0.00014 0.00127 0.00018 0.00144 -0.41429 D84 -0.86857 0.00018 0.00189 0.00006 0.00195 -0.86662 D85 -0.00334 0.00022 0.00286 0.00076 0.00361 0.00027 D86 -2.16279 0.00001 0.00561 0.00053 0.00613 -2.15666 D87 -2.55815 0.00024 0.00465 0.00047 0.00511 -2.55304 D88 -3.01098 0.00028 0.00527 0.00036 0.00562 -3.00537 D89 -2.14575 0.00032 0.00624 0.00105 0.00728 -2.13848 D90 1.97798 0.00011 0.00898 0.00082 0.00980 1.98778 D91 -3.08032 -0.00016 -0.00683 -0.00081 -0.00763 -3.08796 D92 2.75003 -0.00012 -0.00621 -0.00092 -0.00713 2.74290 D93 -2.66793 -0.00008 -0.00524 -0.00022 -0.00547 -2.67339 D94 1.45581 -0.00029 -0.00249 -0.00045 -0.00294 1.45286 D95 -2.07129 0.00009 -0.00645 -0.00046 -0.00691 -2.07819 D96 -2.52412 0.00014 -0.00583 -0.00057 -0.00640 -2.53052 D97 -1.65889 0.00017 -0.00486 0.00012 -0.00474 -1.66363 D98 2.46485 -0.00003 -0.00211 -0.00010 -0.00222 2.46262 D99 2.03277 0.00017 -0.00683 -0.00063 -0.00746 2.02531 D100 0.92602 -0.00056 0.00569 0.00092 0.00661 0.93263 D101 -0.38469 -0.00028 -0.00076 -0.00070 -0.00145 -0.38614 D102 -0.04068 -0.00003 -0.00122 -0.00085 -0.00207 -0.04275 D103 -1.23386 0.00043 -0.00190 -0.00044 -0.00234 -1.23621 D104 1.64601 0.00001 -0.00391 -0.00051 -0.00442 1.64158 D105 0.00165 -0.00011 -0.00142 -0.00037 -0.00179 -0.00013 D106 0.34566 0.00014 -0.00188 -0.00053 -0.00240 0.34326 D107 -0.84752 0.00060 -0.00255 -0.00012 -0.00268 -0.85020 D108 2.03235 0.00019 -0.00457 -0.00019 -0.00476 2.02759 D109 -2.25015 -0.00042 0.00256 -0.00029 0.00227 -2.24788 D110 -1.90614 -0.00017 0.00210 -0.00045 0.00165 -1.90448 D111 -3.09932 0.00028 0.00142 -0.00004 0.00137 -3.09794 D112 -0.21945 -0.00013 -0.00059 -0.00011 -0.00071 -0.22016 D113 1.29865 -0.00002 0.00271 -0.00096 0.00175 1.30040 D114 1.64267 0.00022 0.00225 -0.00112 0.00113 1.64380 D115 0.44949 0.00068 0.00157 -0.00071 0.00085 0.45034 D116 -2.95383 0.00027 -0.00044 -0.00078 -0.00123 -2.95506 D117 -0.00104 -0.00010 -0.00072 -0.00014 -0.00086 -0.00190 D118 0.40811 0.00015 -0.00629 -0.00084 -0.00714 0.40098 D119 2.29649 0.00079 -0.00840 -0.00066 -0.00906 2.28743 D120 -1.34452 -0.00084 -0.00474 -0.00029 -0.00503 -1.34954 D121 -0.33685 -0.00022 -0.00132 -0.00031 -0.00163 -0.33848 D122 0.07230 0.00004 -0.00688 -0.00101 -0.00790 0.06440 D123 1.96068 0.00068 -0.00899 -0.00083 -0.00983 1.95085 D124 -1.68033 -0.00095 -0.00533 -0.00046 -0.00579 -1.68612 D125 0.85518 -0.00041 0.00185 0.00010 0.00196 0.85715 D126 1.26434 -0.00016 -0.00372 -0.00060 -0.00431 1.26003 D127 -3.13047 0.00048 -0.00582 -0.00042 -0.00623 -3.13670 D128 -0.48829 -0.00115 -0.00216 -0.00004 -0.00220 -0.49049 D129 -2.02568 0.00000 0.00392 0.00013 0.00405 -2.02163 D130 -1.61653 0.00025 -0.00164 -0.00057 -0.00222 -1.61875 D131 0.27185 0.00089 -0.00375 -0.00039 -0.00415 0.26770 D132 2.91403 -0.00074 -0.00009 -0.00002 -0.00011 2.91392 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.016436 0.001800 NO RMS Displacement 0.002441 0.001200 NO Predicted change in Energy=-6.163168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592097 -0.031981 -1.295893 2 1 0 1.147419 -0.161916 -2.205808 3 1 0 -0.409381 -0.415243 -1.310654 4 6 0 0.947344 0.939926 -0.396578 5 6 0 0.286367 1.103986 0.815541 6 1 0 1.901404 1.422495 -0.517975 7 1 0 0.593518 1.881800 1.489836 8 1 0 -0.744805 0.817213 0.896515 9 6 0 1.365516 -1.832168 -0.188340 10 1 0 1.042585 -2.591042 -0.876206 11 1 0 2.383552 -1.514511 -0.301364 12 6 0 0.711524 -1.649801 1.002848 13 6 0 1.066384 -0.645918 1.896880 14 1 0 -0.240609 -2.131876 1.140176 15 1 0 0.530245 -0.540663 2.821796 16 1 0 2.080315 -0.294431 1.920561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073877 0.000000 3 H 1.072411 1.813589 0.000000 4 C 1.370974 2.127769 2.124316 0.000000 5 C 2.417033 3.387104 2.704224 1.390338 0.000000 6 H 2.105930 2.434673 3.057016 1.076030 2.118504 7 H 3.379770 4.259268 3.758318 2.137961 1.074248 8 H 2.704643 3.763458 2.550108 2.133194 1.073364 9 C 2.250671 2.628210 2.533283 2.811180 3.285322 10 H 2.632084 2.771189 2.651613 3.564667 4.133655 11 H 2.529089 2.642810 3.166627 2.845351 3.535843 12 C 2.813506 3.563605 2.851816 2.953082 2.792703 13 C 3.285676 4.131934 3.538271 2.790882 2.199974 14 H 3.322257 4.123466 2.996978 3.634393 3.294525 15 H 4.149452 5.079484 4.239784 3.567079 2.605649 16 H 3.553766 4.232586 4.080923 2.859440 2.528812 6 7 8 9 10 6 H 0.000000 7 H 2.439843 0.000000 8 H 3.060975 1.810106 0.000000 9 C 3.314915 4.147989 3.556625 0.000000 10 H 4.119997 5.079973 4.237158 1.073934 0.000000 11 H 2.984190 4.236454 4.081479 1.072417 1.813161 12 C 3.628735 3.566972 2.866769 1.371091 2.127529 13 C 3.287417 2.603584 2.534145 2.417604 3.387340 14 H 4.468918 4.114319 3.001785 2.105805 2.433766 15 H 4.109518 2.765222 2.678860 3.380322 4.259315 16 H 2.987692 2.670594 3.204018 2.706111 3.764732 11 12 13 14 15 11 H 0.000000 12 C 2.124841 0.000000 13 C 2.705856 1.390323 0.000000 14 H 3.057024 1.076017 2.118703 0.000000 15 H 3.759954 2.138135 1.074241 2.440086 0.000000 16 H 2.552939 2.133732 1.073387 3.061354 1.809854 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 1.097831 1.206715 0.249863 2 1 0 1.364416 2.128499 -0.232276 3 1 0 0.904581 1.278334 1.302284 4 6 0 1.443088 0.003587 -0.309469 5 6 0 1.070058 -1.210148 0.256866 6 1 0 1.795122 -0.003477 -1.326260 7 1 0 1.365879 -2.130716 -0.211166 8 1 0 0.916259 -1.271702 1.317370 9 6 0 -1.096840 1.206857 -0.249080 10 1 0 -1.367637 2.128133 0.231808 11 1 0 -0.898955 1.279753 -1.300557 12 6 0 -1.444683 0.003371 0.308162 13 6 0 -1.069276 -1.210580 -0.256100 14 1 0 -1.804416 -0.003390 1.322243 15 1 0 -1.366963 -2.131130 0.210766 16 1 0 -0.909356 -1.273120 -1.315663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5552703 3.6158044 2.3104382 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 227.1571199629 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) = -231.614373098 A.U. after 11 cycles Convg = 0.3270D-08 -V/T = 2.0022 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 0.002020193 -0.004753501 0.002791903 2 1 -0.000074903 0.000152008 -0.000070836 3 1 0.000057108 -0.000041988 0.000083766 4 6 0.000153359 0.000081993 0.000046346 5 6 0.006969472 -0.015420594 0.009607701 6 1 -0.000095254 0.000152970 -0.000163480 7 1 0.000041543 0.000015048 -0.000031899 8 1 0.000083915 -0.000100174 0.000070381 9 6 -0.001871035 0.004552417 -0.002891693 10 1 -0.000010423 -0.000016092 0.000034014 11 1 -0.000071079 0.000038124 0.000115473 12 6 -0.000160332 -0.000114567 0.000022003 13 6 -0.006943928 0.015713699 -0.009603696 14 1 0.000034542 -0.000061403 0.000030066 15 1 -0.000081766 -0.000057764 -0.000029519 16 1 -0.000051414 -0.000140177 -0.000010530 ------------------------------------------------------------------- Cartesian Forces: Max 0.015713699 RMS 0.004166750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004022501 RMS 0.000588712 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 6 7 8 9 10 11 DE= -1.37D-05 DEPred=-6.16D-06 R= 2.22D+00 SS= 1.41D+00 RLast= 6.00D-02 DXNew= 2.4000D+00 1.8010D-01 Trust test= 2.22D+00 RLast= 6.00D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00390 0.00685 0.01203 0.01796 0.02498 Eigenvalues --- 0.02601 0.03574 0.03947 0.04072 0.04213 Eigenvalues --- 0.04325 0.04355 0.04682 0.04944 0.05154 Eigenvalues --- 0.05538 0.05612 0.06128 0.06231 0.06473 Eigenvalues --- 0.06620 0.08706 0.09563 0.09903 0.10335 Eigenvalues --- 0.12191 0.25328 0.25341 0.25652 0.26905 Eigenvalues --- 0.27764 0.27824 0.28417 0.29678 0.31813 Eigenvalues --- 0.32212 0.33000 0.36240 0.36540 0.39188 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.13454452D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53030 -0.94918 0.58282 -0.17440 0.01046 Iteration 1 RMS(Cart)= 0.00075396 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02933 0.00026 -0.00011 0.00010 -0.00001 2.02933 R2 2.02656 0.00023 0.00004 -0.00010 -0.00006 2.02650 R3 2.59077 0.00044 0.00009 0.00009 0.00018 2.59095 R4 4.25315 -0.00117 0.00000 0.00000 0.00000 4.25315 R5 4.97392 -0.00061 -0.00050 -0.00004 -0.00054 4.97338 R6 4.77929 -0.00049 0.00084 0.00037 0.00120 4.78049 R7 5.31676 -0.00089 -0.00065 -0.00006 -0.00072 5.31604 R8 4.96660 -0.00055 0.00023 0.00105 0.00127 4.96787 R9 4.78721 -0.00051 -0.00101 -0.00053 -0.00154 4.78567 R10 5.38915 -0.00053 -0.00181 -0.00109 -0.00291 5.38624 R11 2.62736 0.00096 -0.00006 0.00004 -0.00002 2.62734 R12 2.03340 0.00000 0.00006 -0.00004 0.00002 2.03342 R13 5.31236 -0.00089 0.00017 0.00033 0.00049 5.31285 R14 5.37693 -0.00050 0.00073 0.00016 0.00090 5.37783 R15 5.27400 -0.00203 0.00087 0.00073 0.00161 5.27562 R16 5.40356 -0.00075 0.00257 0.00174 0.00431 5.40787 R17 2.03004 0.00103 -0.00012 0.00010 -0.00003 2.03001 R18 2.02836 0.00066 0.00001 -0.00006 -0.00005 2.02831 R19 5.27744 -0.00206 -0.00003 0.00052 0.00050 5.27794 R20 4.15735 -0.00402 0.00000 0.00000 0.00001 4.15736 R21 4.92396 -0.00243 -0.00111 0.00009 -0.00100 4.92296 R22 4.77876 -0.00202 0.00020 0.00047 0.00068 4.77944 R23 4.92006 -0.00245 -0.00043 0.00042 0.00000 4.92006 R24 5.41741 -0.00079 -0.00003 0.00007 0.00003 5.41744 R25 4.78884 -0.00213 -0.00128 -0.00100 -0.00228 4.78656 R26 2.02944 0.00028 -0.00013 0.00009 -0.00004 2.02940 R27 2.02657 0.00019 0.00004 -0.00010 -0.00006 2.02651 R28 2.59099 0.00042 -0.00001 0.00012 0.00011 2.59110 R29 2.62733 0.00099 -0.00005 0.00009 0.00003 2.62736 R30 2.03338 0.00000 0.00009 -0.00004 0.00005 2.03343 R31 2.03002 0.00102 -0.00009 0.00008 -0.00002 2.03001 R32 2.02841 0.00059 -0.00005 -0.00005 -0.00010 2.02830 A1 2.01309 -0.00003 0.00070 -0.00022 0.00048 2.01357 A2 2.10319 -0.00009 -0.00065 -0.00001 -0.00066 2.10253 A3 1.49970 0.00017 0.00056 0.00022 0.00079 1.50048 A4 1.46658 0.00015 0.00007 0.00086 0.00093 1.46751 A5 2.21525 0.00041 0.00024 0.00064 0.00088 2.21614 A6 2.09944 -0.00003 0.00010 0.00006 0.00016 2.09960 A7 1.38428 0.00017 -0.00077 -0.00004 -0.00080 1.38347 A8 2.04587 0.00034 -0.00064 -0.00029 -0.00093 2.04494 A9 2.14160 0.00004 0.00007 0.00017 0.00025 2.14184 A10 1.43103 -0.00015 0.00005 0.00033 0.00038 1.43142 A11 0.71687 0.00017 0.00017 -0.00005 0.00011 0.71699 A12 0.80014 0.00024 -0.00007 0.00008 0.00001 0.80015 A13 0.81148 0.00024 -0.00002 -0.00002 -0.00004 0.81144 A14 2.13217 -0.00017 0.00051 0.00003 0.00054 2.13271 A15 2.06425 0.00003 -0.00044 0.00000 -0.00044 2.06381 A16 1.71862 0.00028 -0.00012 -0.00036 -0.00047 1.71814 A17 1.90520 0.00030 -0.00002 -0.00041 -0.00044 1.90476 A18 2.05664 0.00005 0.00008 0.00002 0.00010 2.05674 A19 1.69360 -0.00033 0.00016 -0.00010 0.00005 1.69366 A20 1.88870 -0.00035 -0.00020 -0.00039 -0.00058 1.88812 A21 1.89515 0.00010 0.00049 0.00040 0.00089 1.89604 A22 1.51386 0.00002 0.00052 0.00043 0.00095 1.51481 A23 1.88570 0.00011 0.00128 0.00083 0.00211 1.88780 A24 1.50446 -0.00008 0.00143 0.00094 0.00237 1.50682 A25 0.89241 0.00048 0.00006 -0.00012 -0.00006 0.89234 A26 0.99483 0.00042 0.00006 -0.00028 -0.00022 0.99461 A27 1.00133 0.00046 0.00003 -0.00019 -0.00016 1.00116 A28 0.92794 0.00033 0.00012 -0.00031 -0.00019 0.92775 A29 2.09063 -0.00038 -0.00048 0.00003 -0.00045 2.09019 A30 2.08399 -0.00006 0.00011 0.00009 0.00020 2.08419 A31 1.44017 0.00020 -0.00015 0.00012 -0.00003 1.44014 A32 2.15591 0.00084 0.00053 0.00035 0.00088 2.15678 A33 2.00510 -0.00026 0.00060 -0.00014 0.00046 2.00556 A34 2.25021 0.00078 -0.00027 0.00015 -0.00011 2.25010 A35 1.51773 0.00022 0.00073 0.00028 0.00101 1.51873 A36 1.49400 0.00015 -0.00089 0.00012 -0.00078 1.49323 A37 1.43356 0.00033 -0.00160 -0.00068 -0.00228 1.43128 A38 2.09533 0.00097 -0.00087 -0.00065 -0.00152 2.09381 A39 0.81168 0.00065 -0.00014 -0.00002 -0.00016 0.81152 A40 0.81949 0.00060 0.00001 -0.00011 -0.00010 0.81939 A41 0.71987 0.00061 0.00027 -0.00008 0.00018 0.72005 A42 0.71716 0.00017 0.00020 -0.00011 0.00009 0.71726 A43 0.80115 0.00023 -0.00019 -0.00007 -0.00026 0.80090 A44 1.50319 0.00014 0.00022 -0.00030 -0.00008 1.50312 A45 1.37926 0.00020 0.00033 0.00055 0.00088 1.38014 A46 2.14455 0.00003 -0.00038 -0.00016 -0.00054 2.14401 A47 0.81126 0.00025 0.00009 0.00001 0.00010 0.81136 A48 1.47143 0.00011 -0.00052 0.00017 -0.00035 1.47108 A49 2.04063 0.00036 0.00058 0.00030 0.00089 2.04151 A50 2.22010 0.00037 -0.00028 -0.00005 -0.00033 2.21977 A51 1.43260 -0.00014 -0.00023 0.00019 -0.00005 1.43255 A52 2.01225 -0.00003 0.00081 -0.00012 0.00069 2.01294 A53 2.10253 -0.00009 -0.00058 0.00013 -0.00045 2.10208 A54 2.10014 -0.00003 -0.00016 -0.00005 -0.00022 2.09992 A55 0.89147 0.00048 0.00020 -0.00001 0.00019 0.89166 A56 0.99237 0.00048 0.00035 0.00009 0.00044 0.99281 A57 1.69212 -0.00032 0.00054 -0.00002 0.00052 1.69265 A58 1.90110 0.00008 -0.00067 -0.00026 -0.00093 1.90017 A59 0.99903 0.00047 0.00044 0.00012 0.00056 0.99959 A60 0.92442 0.00039 0.00061 0.00023 0.00084 0.92526 A61 1.88536 -0.00033 0.00051 -0.00003 0.00049 1.88585 A62 1.52046 -0.00001 -0.00077 -0.00029 -0.00107 1.51939 A63 1.71682 0.00028 0.00023 -0.00021 0.00002 1.71683 A64 1.89191 0.00008 -0.00018 0.00017 0.00000 1.89191 A65 1.90133 0.00036 0.00054 0.00008 0.00062 1.90195 A66 1.51152 -0.00013 -0.00020 0.00019 -0.00001 1.51151 A67 2.13289 -0.00017 0.00063 -0.00024 0.00038 2.13327 A68 2.06390 0.00004 -0.00023 0.00008 -0.00014 2.06375 A69 2.05700 0.00003 -0.00043 0.00012 -0.00031 2.05669 A70 0.81222 0.00065 -0.00021 -0.00007 -0.00028 0.81194 A71 0.81900 0.00065 0.00001 0.00000 0.00001 0.81900 A72 1.44141 0.00018 -0.00048 0.00004 -0.00044 1.44097 A73 2.25309 0.00078 -0.00083 -0.00008 -0.00091 2.25219 A74 0.71960 0.00061 0.00025 0.00001 0.00026 0.71986 A75 2.15810 0.00082 -0.00001 0.00019 0.00019 2.15829 A76 1.51961 0.00023 0.00040 0.00013 0.00052 1.52014 A77 1.42740 0.00044 -0.00059 0.00016 -0.00044 1.42697 A78 1.49734 0.00010 -0.00153 -0.00019 -0.00172 1.49561 A79 2.08837 0.00107 0.00018 0.00036 0.00054 2.08891 A80 2.09095 -0.00038 -0.00079 0.00004 -0.00074 2.09021 A81 2.08487 -0.00021 0.00017 -0.00012 0.00005 2.08491 A82 2.00464 -0.00015 0.00088 -0.00018 0.00069 2.00533 D1 -3.09610 0.00027 0.00030 -0.00050 -0.00020 -3.09630 D2 -0.22153 -0.00014 0.00095 -0.00029 0.00066 -0.22088 D3 -2.24308 -0.00047 -0.00033 -0.00106 -0.00139 -2.24447 D4 -1.89972 -0.00022 -0.00058 -0.00119 -0.00177 -1.90149 D5 0.44971 0.00070 -0.00030 0.00006 -0.00024 0.44947 D6 -2.95890 0.00030 0.00035 0.00026 0.00061 -2.95829 D7 1.30273 -0.00004 -0.00093 -0.00050 -0.00143 1.30130 D8 1.64609 0.00021 -0.00118 -0.00064 -0.00181 1.64428 D9 -1.24120 0.00046 0.00062 -0.00005 0.00057 -1.24063 D10 1.63337 0.00006 0.00127 0.00016 0.00143 1.63479 D11 -0.38818 -0.00028 -0.00001 -0.00061 -0.00062 -0.38880 D12 -0.04482 -0.00003 -0.00025 -0.00074 -0.00099 -0.04582 D13 -0.85496 0.00063 0.00043 0.00047 0.00091 -0.85405 D14 2.01961 0.00023 0.00109 0.00068 0.00177 2.02138 D15 -0.00194 -0.00011 -0.00020 -0.00009 -0.00028 -0.00222 D16 0.34142 0.00015 -0.00044 -0.00022 -0.00066 0.34076 D17 2.55694 -0.00014 -0.00111 0.00022 -0.00089 2.55605 D18 3.01280 -0.00003 -0.00125 0.00014 -0.00111 3.01169 D19 2.13975 0.00010 -0.00033 0.00062 0.00030 2.14005 D20 -2.00287 0.00001 -0.00079 0.00065 -0.00014 -2.00301 D21 0.42107 -0.00003 -0.00039 -0.00023 -0.00062 0.42045 D22 0.87693 0.00008 -0.00053 -0.00031 -0.00084 0.87609 D23 0.00388 0.00021 0.00039 0.00018 0.00057 0.00445 D24 2.14445 0.00012 -0.00007 0.00020 0.00013 2.14458 D25 3.10502 -0.00011 -0.00018 -0.00077 -0.00094 3.10408 D26 -2.72230 0.00000 -0.00032 -0.00085 -0.00117 -2.72346 D27 2.68784 0.00012 0.00061 -0.00037 0.00024 2.68808 D28 -1.45478 0.00003 0.00015 -0.00034 -0.00019 -1.45498 D29 2.08944 -0.00011 -0.00046 -0.00066 -0.00113 2.08831 D30 2.54530 0.00000 -0.00060 -0.00074 -0.00135 2.54395 D31 1.67225 0.00013 0.00032 -0.00026 0.00006 1.67231 D32 -2.47037 0.00004 -0.00014 -0.00024 -0.00038 -2.47075 D33 2.00713 0.00002 0.00002 0.00050 0.00051 2.00764 D34 -3.13609 0.00050 -0.00111 -0.00030 -0.00142 -3.13750 D35 -0.49140 -0.00115 -0.00042 -0.00039 -0.00080 -0.49220 D36 0.86212 -0.00044 -0.00055 -0.00058 -0.00112 0.86099 D37 1.26546 -0.00016 -0.00218 -0.00102 -0.00320 1.26226 D38 0.27142 0.00091 -0.00169 -0.00050 -0.00219 0.26923 D39 2.91611 -0.00074 -0.00099 -0.00059 -0.00158 2.91453 D40 -2.01356 -0.00003 -0.00112 -0.00078 -0.00190 -2.01546 D41 -1.61022 0.00025 -0.00276 -0.00122 -0.00398 -1.61420 D42 2.28485 0.00083 -0.00097 -0.00009 -0.00106 2.28379 D43 -1.35364 -0.00082 -0.00028 -0.00017 -0.00044 -1.35409 D44 -0.00013 -0.00011 -0.00040 -0.00036 -0.00076 -0.00089 D45 0.40321 0.00017 -0.00204 -0.00081 -0.00284 0.40037 D46 1.94844 0.00074 -0.00115 -0.00020 -0.00134 1.94709 D47 -1.69006 -0.00091 -0.00045 -0.00028 -0.00073 -1.69079 D48 -0.33655 -0.00019 -0.00058 -0.00047 -0.00105 -0.33759 D49 0.06680 0.00008 -0.00222 -0.00092 -0.00313 0.06367 D50 2.68593 0.00012 0.00081 0.00001 0.00082 2.68674 D51 1.67031 0.00013 0.00046 0.00014 0.00060 1.67091 D52 2.13807 0.00010 -0.00020 0.00103 0.00084 2.13891 D53 0.00027 0.00022 0.00082 0.00073 0.00156 0.00182 D54 -1.45854 0.00005 0.00115 0.00012 0.00127 -1.45726 D55 -2.47415 0.00006 0.00080 0.00025 0.00106 -2.47309 D56 -2.00639 0.00003 0.00014 0.00115 0.00129 -2.00509 D57 2.13899 0.00015 0.00116 0.00085 0.00201 2.14100 D58 3.10461 -0.00012 -0.00015 -0.00063 -0.00078 3.10384 D59 2.08900 -0.00011 -0.00050 -0.00050 -0.00099 2.08801 D60 2.55676 -0.00014 -0.00116 0.00040 -0.00076 2.55601 D61 0.41896 -0.00002 -0.00014 0.00010 -0.00004 0.41892 D62 -2.72281 0.00000 -0.00037 -0.00065 -0.00102 -2.72383 D63 2.54476 0.00001 -0.00072 -0.00052 -0.00124 2.54353 D64 3.01252 -0.00002 -0.00138 0.00038 -0.00100 3.01152 D65 0.87472 0.00010 -0.00036 0.00008 -0.00028 0.87444 D66 0.97301 -0.00020 -0.00037 -0.00057 -0.00095 0.97207 D67 -2.67129 -0.00006 -0.00119 -0.00037 -0.00156 -2.67285 D68 -1.66193 0.00016 -0.00072 -0.00032 -0.00105 -1.66297 D69 0.00392 0.00021 0.00040 0.00018 0.00057 0.00449 D70 -2.13739 0.00027 0.00216 0.00012 0.00228 -2.13510 D71 1.45614 -0.00027 -0.00114 -0.00052 -0.00166 1.45448 D72 2.46550 -0.00005 -0.00067 -0.00047 -0.00115 2.46435 D73 -2.15184 0.00000 0.00044 0.00002 0.00047 -2.15137 D74 1.99004 0.00005 0.00221 -0.00004 0.00218 1.99222 D75 -3.08749 -0.00014 -0.00147 -0.00066 -0.00213 -3.08962 D76 -2.07813 0.00009 -0.00100 -0.00061 -0.00161 -2.07974 D77 -0.41229 0.00014 0.00012 -0.00012 0.00000 -0.41228 D78 -2.55359 0.00019 0.00188 -0.00017 0.00171 -2.55188 D79 2.74355 -0.00009 -0.00143 -0.00069 -0.00212 2.74143 D80 -2.53028 0.00013 -0.00096 -0.00064 -0.00160 -2.53188 D81 -0.86443 0.00018 0.00016 -0.00015 0.00001 -0.86442 D82 -3.00574 0.00023 0.00192 -0.00020 0.00172 -3.00401 D83 -0.41429 0.00014 0.00035 0.00020 0.00055 -0.41374 D84 -0.86662 0.00017 0.00041 0.00022 0.00063 -0.86599 D85 0.00027 0.00022 0.00083 0.00074 0.00157 0.00184 D86 -2.15666 0.00000 0.00104 0.00068 0.00172 -2.15494 D87 -2.55304 0.00020 0.00121 0.00000 0.00121 -2.55183 D88 -3.00537 0.00023 0.00127 0.00002 0.00129 -3.00408 D89 -2.13848 0.00028 0.00169 0.00054 0.00223 -2.13625 D90 1.98778 0.00006 0.00191 0.00048 0.00238 1.99016 D91 -3.08796 -0.00013 -0.00169 -0.00044 -0.00213 -3.09008 D92 2.74290 -0.00009 -0.00163 -0.00041 -0.00205 2.74086 D93 -2.67339 -0.00005 -0.00121 0.00010 -0.00111 -2.67450 D94 1.45286 -0.00027 -0.00100 0.00004 -0.00096 1.45191 D95 -2.07819 0.00012 -0.00124 -0.00049 -0.00173 -2.07992 D96 -2.53052 0.00015 -0.00118 -0.00046 -0.00164 -2.53217 D97 -1.66363 0.00020 -0.00076 0.00005 -0.00071 -1.66434 D98 2.46262 -0.00002 -0.00054 -0.00001 -0.00055 2.46207 D99 2.02531 0.00019 -0.00130 -0.00037 -0.00167 2.02363 D100 0.93263 -0.00057 0.00132 0.00056 0.00188 0.93451 D101 -0.38614 -0.00029 -0.00025 -0.00090 -0.00115 -0.38729 D102 -0.04275 -0.00005 -0.00039 -0.00110 -0.00149 -0.04423 D103 -1.23621 0.00044 -0.00019 -0.00063 -0.00082 -1.23703 D104 1.64158 0.00001 -0.00041 -0.00079 -0.00120 1.64038 D105 -0.00013 -0.00011 -0.00041 -0.00037 -0.00078 -0.00091 D106 0.34326 0.00013 -0.00055 -0.00056 -0.00112 0.34215 D107 -0.85020 0.00061 -0.00036 -0.00010 -0.00045 -0.85065 D108 2.02759 0.00019 -0.00057 -0.00026 -0.00083 2.02676 D109 -2.24788 -0.00043 0.00023 -0.00046 -0.00022 -2.24811 D110 -1.90448 -0.00020 0.00009 -0.00066 -0.00056 -1.90505 D111 -3.09794 0.00029 0.00028 -0.00019 0.00010 -3.09784 D112 -0.22016 -0.00013 0.00007 -0.00035 -0.00028 -0.22044 D113 1.30040 -0.00002 -0.00016 -0.00030 -0.00046 1.29994 D114 1.64380 0.00021 -0.00030 -0.00050 -0.00080 1.64299 D115 0.45034 0.00070 -0.00011 -0.00003 -0.00014 0.45020 D116 -2.95506 0.00028 -0.00032 -0.00019 -0.00052 -2.95558 D117 -0.00190 -0.00010 -0.00019 -0.00009 -0.00028 -0.00218 D118 0.40098 0.00016 -0.00162 -0.00052 -0.00214 0.39884 D119 2.28743 0.00083 -0.00174 -0.00014 -0.00189 2.28554 D120 -1.34954 -0.00086 -0.00092 -0.00078 -0.00170 -1.35125 D121 -0.33848 -0.00020 -0.00037 -0.00012 -0.00050 -0.33898 D122 0.06440 0.00006 -0.00180 -0.00056 -0.00236 0.06204 D123 1.95085 0.00074 -0.00192 -0.00018 -0.00210 1.94875 D124 -1.68612 -0.00095 -0.00110 -0.00082 -0.00192 -1.68804 D125 0.85715 -0.00042 0.00024 0.00003 0.00027 0.85742 D126 1.26003 -0.00016 -0.00118 -0.00040 -0.00159 1.25843 D127 -3.13670 0.00051 -0.00131 -0.00003 -0.00134 -3.13804 D128 -0.49049 -0.00118 -0.00049 -0.00067 -0.00115 -0.49165 D129 -2.02163 0.00000 0.00043 0.00020 0.00062 -2.02101 D130 -1.61875 0.00026 -0.00100 -0.00024 -0.00124 -1.61999 D131 0.26770 0.00093 -0.00112 0.00014 -0.00099 0.26672 D132 2.91392 -0.00076 -0.00030 -0.00050 -0.00080 2.91311 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004745 0.001800 NO RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-8.930216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591661 -0.032407 -1.295934 2 1 0 1.146622 -0.161396 -2.206200 3 1 0 -0.409374 -0.416773 -1.309731 4 6 0 0.946881 0.940050 -0.397055 5 6 0 0.287268 1.104356 0.815760 6 1 0 1.900175 1.423708 -0.520226 7 1 0 0.595934 1.882013 1.489519 8 1 0 -0.743809 0.817748 0.898127 9 6 0 1.366250 -1.832096 -0.188391 10 1 0 1.043240 -2.590971 -0.876186 11 1 0 2.384253 -1.514214 -0.300765 12 6 0 0.711712 -1.649843 1.002580 13 6 0 1.065775 -0.646171 1.897190 14 1 0 -0.240643 -2.131743 1.139184 15 1 0 0.527734 -0.541172 2.821020 16 1 0 2.079795 -0.295217 1.922444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073873 0.000000 3 H 1.072380 1.813835 0.000000 4 C 1.371071 2.127459 2.124470 0.000000 5 C 2.417465 3.387161 2.704969 1.390326 0.000000 6 H 2.105755 2.433702 3.056911 1.076042 2.118564 7 H 3.379907 4.258769 3.759105 2.137667 1.074233 8 H 2.705577 3.764213 2.551574 2.133281 1.073336 9 C 2.250672 2.628884 2.532466 2.811442 3.285616 10 H 2.631799 2.771725 2.650506 3.564682 4.133959 11 H 2.529724 2.644340 3.166503 2.845826 3.535659 12 C 2.813127 3.563831 2.850277 2.953274 2.792968 13 C 3.285960 4.132717 3.537376 2.791736 2.199979 14 H 3.321106 4.122907 2.994457 3.634027 3.294788 15 H 4.148764 5.079389 4.237541 3.567311 2.605121 16 H 3.555498 4.234905 4.081383 2.861722 2.529170 6 7 8 9 10 6 H 0.000000 7 H 2.439296 0.000000 8 H 3.060975 1.810336 0.000000 9 C 3.315939 4.147695 3.557323 0.000000 10 H 4.120521 5.079787 4.238054 1.073913 0.000000 11 H 2.985613 4.235276 4.081687 1.072384 1.813513 12 C 3.630166 3.567145 2.866786 1.371148 2.127297 13 C 3.290064 2.603586 2.532939 2.417923 3.387384 14 H 4.469673 4.114953 3.001797 2.105789 2.433303 15 H 4.111967 2.765750 2.676005 3.380259 4.258727 16 H 2.992257 2.670130 3.203226 2.706800 3.765271 11 12 13 14 15 11 H 0.000000 12 C 2.124735 0.000000 13 C 2.706084 1.390340 0.000000 14 H 3.056938 1.076042 2.118543 0.000000 15 H 3.760189 2.137692 1.074233 2.439035 0.000000 16 H 2.553685 2.133732 1.073332 3.061169 1.810200 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 1.097706 1.206699 0.250463 2 1 0 1.365494 2.128244 -0.231457 3 1 0 0.902909 1.278105 1.302582 4 6 0 1.443514 0.003626 -0.308883 5 6 0 1.069957 -1.210601 0.256019 6 1 0 1.797530 -0.002579 -1.325004 7 1 0 1.365608 -2.130488 -0.213423 8 1 0 0.915515 -1.273400 1.316327 9 6 0 -1.096648 1.207078 -0.249870 10 1 0 -1.367368 2.128328 0.231066 11 1 0 -0.898803 1.279259 -1.301371 12 6 0 -1.444630 0.003823 0.307925 13 6 0 -1.069728 -1.210689 -0.255506 14 1 0 -1.803897 -0.002359 1.322202 15 1 0 -1.367023 -2.130363 0.213312 16 1 0 -0.910990 -1.274360 -1.315124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5547268 3.6155380 2.3099747 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 227.1476378793 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) = -231.614375386 A.U. after 9 cycles Convg = 0.5398D-08 -V/T = 2.0022 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 0.002057815 -0.004675847 0.002906020 2 1 -0.000114946 0.000096083 -0.000092054 3 1 0.000042849 -0.000026353 0.000044398 4 6 0.000170313 0.000055636 -0.000012752 5 6 0.006981061 -0.015485090 0.009553986 6 1 -0.000077769 0.000122669 -0.000107618 7 1 -0.000022123 0.000037252 -0.000014687 8 1 0.000066056 -0.000061079 0.000066304 9 6 -0.001954272 0.004596658 -0.002773635 10 1 0.000051167 -0.000021397 -0.000001728 11 1 -0.000050607 0.000024155 0.000060143 12 6 -0.000188398 -0.000085252 0.000005090 13 6 -0.006968880 0.015606703 -0.009677538 14 1 0.000043961 -0.000066620 0.000015913 15 1 -0.000001448 -0.000027041 0.000019121 16 1 -0.000034778 -0.000090479 0.000009034 ------------------------------------------------------------------- Cartesian Forces: Max 0.015606703 RMS 0.004165734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004020064 RMS 0.000588260 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 6 7 8 9 10 11 12 DE= -2.29D-06 DEPred=-8.93D-07 R= 2.56D+00 SS= 1.41D+00 RLast= 1.80D-02 DXNew= 2.4000D+00 5.3987D-02 Trust test= 2.56D+00 RLast= 1.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00288 0.00725 0.01153 0.01744 0.02344 Eigenvalues --- 0.02621 0.03265 0.03737 0.03952 0.04103 Eigenvalues --- 0.04223 0.04352 0.04535 0.04909 0.04958 Eigenvalues --- 0.05426 0.05561 0.05884 0.06209 0.06366 Eigenvalues --- 0.06606 0.07372 0.09491 0.09594 0.10316 Eigenvalues --- 0.11994 0.25232 0.25348 0.25607 0.26530 Eigenvalues --- 0.27727 0.27814 0.28403 0.29658 0.31810 Eigenvalues --- 0.32190 0.32982 0.36113 0.36541 0.38438 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.13783268D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.03416 -5.38573 2.07604 -0.91656 0.19209 Iteration 1 RMS(Cart)= 0.00162400 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02933 0.00027 0.00024 -0.00018 0.00007 2.02939 R2 2.02650 0.00024 -0.00033 0.00021 -0.00012 2.02638 R3 2.59095 0.00040 0.00022 0.00001 0.00023 2.59118 R4 4.25315 -0.00117 -0.00001 0.00000 -0.00001 4.25314 R5 4.97338 -0.00061 -0.00028 0.00015 -0.00013 4.97325 R6 4.78049 -0.00050 0.00097 -0.00020 0.00077 4.78125 R7 5.31604 -0.00091 -0.00061 -0.00042 -0.00103 5.31501 R8 4.96787 -0.00056 0.00496 0.00021 0.00516 4.97303 R9 4.78567 -0.00050 -0.00348 -0.00038 -0.00385 4.78181 R10 5.38624 -0.00052 -0.00656 -0.00135 -0.00791 5.37834 R11 2.62734 0.00095 -0.00011 0.00013 0.00002 2.62735 R12 2.03342 0.00000 -0.00010 0.00011 0.00001 2.03343 R13 5.31285 -0.00092 0.00151 -0.00008 0.00143 5.31429 R14 5.37783 -0.00050 -0.00053 -0.00063 -0.00116 5.37667 R15 5.27562 -0.00204 0.00323 0.00026 0.00348 5.27910 R16 5.40787 -0.00075 0.00720 0.00009 0.00729 5.41516 R17 2.03001 0.00104 0.00019 -0.00016 0.00003 2.03003 R18 2.02831 0.00066 -0.00021 0.00006 -0.00015 2.02816 R19 5.27794 -0.00208 0.00272 -0.00021 0.00250 5.28044 R20 4.15736 -0.00402 0.00004 0.00000 0.00004 4.15740 R21 4.92296 -0.00242 0.00005 -0.00014 -0.00008 4.92288 R22 4.77944 -0.00202 0.00150 -0.00039 0.00111 4.78055 R23 4.92006 -0.00243 0.00163 0.00018 0.00181 4.92187 R24 5.41744 -0.00078 -0.00045 -0.00052 -0.00096 5.41648 R25 4.78656 -0.00212 -0.00579 -0.00048 -0.00627 4.78029 R26 2.02940 0.00029 0.00014 -0.00017 -0.00003 2.02937 R27 2.02651 0.00022 -0.00028 0.00017 -0.00010 2.02641 R28 2.59110 0.00039 0.00022 -0.00013 0.00010 2.59120 R29 2.62736 0.00098 0.00014 0.00002 0.00016 2.62753 R30 2.03343 -0.00001 -0.00008 0.00005 -0.00003 2.03340 R31 2.03001 0.00103 0.00015 -0.00010 0.00005 2.03005 R32 2.02830 0.00062 -0.00026 0.00013 -0.00012 2.02818 A1 2.01357 -0.00005 -0.00008 -0.00012 -0.00019 2.01337 A2 2.10253 -0.00008 -0.00067 0.00022 -0.00046 2.10206 A3 1.50048 0.00016 0.00151 -0.00005 0.00147 1.50195 A4 1.46751 0.00014 0.00404 0.00035 0.00439 1.47190 A5 2.21614 0.00040 0.00303 0.00023 0.00326 2.21939 A6 2.09960 -0.00002 0.00010 -0.00006 0.00005 2.09964 A7 1.38347 0.00018 -0.00072 -0.00002 -0.00074 1.38273 A8 2.04494 0.00034 -0.00177 -0.00017 -0.00194 2.04300 A9 2.14184 0.00004 0.00081 -0.00009 0.00071 2.14255 A10 1.43142 -0.00014 0.00161 0.00013 0.00173 1.43315 A11 0.71699 0.00016 0.00005 -0.00002 0.00004 0.71703 A12 0.80015 0.00023 0.00022 -0.00003 0.00019 0.80034 A13 0.81144 0.00025 -0.00020 0.00011 -0.00009 0.81135 A14 2.13271 -0.00018 0.00034 -0.00028 0.00006 2.13277 A15 2.06381 0.00004 -0.00039 0.00026 -0.00014 2.06368 A16 1.71814 0.00028 -0.00173 -0.00015 -0.00187 1.71627 A17 1.90476 0.00031 -0.00203 0.00006 -0.00196 1.90280 A18 2.05674 0.00004 0.00037 0.00017 0.00054 2.05728 A19 1.69366 -0.00034 -0.00034 -0.00009 -0.00044 1.69322 A20 1.88812 -0.00034 -0.00181 -0.00004 -0.00185 1.88627 A21 1.89604 0.00010 0.00203 0.00053 0.00255 1.89859 A22 1.51481 0.00001 0.00210 0.00046 0.00257 1.51738 A23 1.88780 0.00010 0.00449 0.00066 0.00514 1.89295 A24 1.50682 -0.00010 0.00497 0.00064 0.00561 1.51244 A25 0.89234 0.00047 -0.00061 -0.00005 -0.00066 0.89169 A26 0.99461 0.00043 -0.00140 0.00006 -0.00134 0.99327 A27 1.00116 0.00047 -0.00100 0.00004 -0.00096 1.00020 A28 0.92775 0.00034 -0.00171 0.00012 -0.00159 0.92615 A29 2.09019 -0.00038 -0.00010 -0.00008 -0.00018 2.09001 A30 2.08419 -0.00005 0.00025 0.00020 0.00046 2.08465 A31 1.44014 0.00020 0.00044 0.00004 0.00048 1.44062 A32 2.15678 0.00083 0.00157 0.00008 0.00165 2.15843 A33 2.00556 -0.00028 0.00017 -0.00011 0.00005 2.00561 A34 2.25010 0.00078 0.00044 0.00020 0.00064 2.25074 A35 1.51873 0.00022 0.00163 0.00021 0.00184 1.52057 A36 1.49323 0.00015 0.00028 0.00001 0.00029 1.49351 A37 1.43128 0.00033 -0.00404 -0.00037 -0.00441 1.42686 A38 2.09381 0.00098 -0.00362 -0.00023 -0.00387 2.08994 A39 0.81152 0.00065 -0.00030 0.00001 -0.00029 0.81122 A40 0.81939 0.00061 -0.00065 0.00015 -0.00050 0.81889 A41 0.72005 0.00061 -0.00007 0.00003 -0.00004 0.72001 A42 0.71726 0.00016 -0.00024 -0.00002 -0.00025 0.71701 A43 0.80090 0.00023 -0.00056 0.00002 -0.00054 0.80036 A44 1.50312 0.00013 -0.00099 -0.00008 -0.00106 1.50206 A45 1.38014 0.00018 0.00217 0.00010 0.00227 1.38240 A46 2.14401 0.00003 -0.00087 -0.00022 -0.00109 2.14293 A47 0.81136 0.00025 0.00006 0.00006 0.00011 0.81148 A48 1.47108 0.00011 0.00072 0.00028 0.00100 1.47208 A49 2.04151 0.00035 0.00115 -0.00004 0.00110 2.04262 A50 2.21977 0.00037 -0.00029 0.00017 -0.00013 2.21964 A51 1.43255 -0.00014 0.00083 0.00002 0.00086 1.43341 A52 2.01294 -0.00006 0.00050 -0.00007 0.00043 2.01338 A53 2.10208 -0.00008 0.00031 -0.00003 0.00028 2.10236 A54 2.09992 0.00000 -0.00083 0.00017 -0.00066 2.09926 A55 0.89166 0.00047 -0.00008 0.00001 -0.00007 0.89160 A56 0.99281 0.00048 0.00042 0.00007 0.00049 0.99331 A57 1.69265 -0.00032 -0.00010 0.00013 0.00003 1.69268 A58 1.90017 0.00008 -0.00100 0.00015 -0.00085 1.89932 A59 0.99959 0.00046 0.00058 0.00003 0.00061 1.00020 A60 0.92526 0.00039 0.00110 0.00002 0.00113 0.92638 A61 1.88585 -0.00033 -0.00015 0.00012 -0.00004 1.88581 A62 1.51939 -0.00001 -0.00124 0.00004 -0.00119 1.51820 A63 1.71683 0.00028 -0.00094 0.00003 -0.00092 1.71592 A64 1.89191 0.00008 0.00095 0.00053 0.00148 1.89338 A65 1.90195 0.00036 0.00045 0.00019 0.00063 1.90258 A66 1.51151 -0.00013 0.00097 0.00049 0.00146 1.51298 A67 2.13327 -0.00017 -0.00096 -0.00004 -0.00101 2.13227 A68 2.06375 0.00004 0.00056 -0.00012 0.00044 2.06420 A69 2.05669 0.00003 0.00024 0.00032 0.00056 2.05725 A70 0.81194 0.00065 -0.00045 -0.00006 -0.00051 0.81143 A71 0.81900 0.00065 0.00002 0.00009 0.00011 0.81912 A72 1.44097 0.00018 0.00022 -0.00012 0.00011 1.44108 A73 2.25219 0.00079 -0.00063 -0.00006 -0.00069 2.25150 A74 0.71986 0.00060 0.00030 -0.00003 0.00027 0.72013 A75 2.15829 0.00081 0.00105 -0.00017 0.00088 2.15917 A76 1.52014 0.00022 0.00088 0.00004 0.00092 1.52106 A77 1.42697 0.00043 0.00028 -0.00031 -0.00002 1.42694 A78 1.49561 0.00011 -0.00139 -0.00019 -0.00158 1.49404 A79 2.08891 0.00106 0.00143 -0.00021 0.00120 2.09011 A80 2.09021 -0.00036 -0.00032 -0.00003 -0.00036 2.08984 A81 2.08491 -0.00019 -0.00095 0.00030 -0.00065 2.08427 A82 2.00533 -0.00018 0.00025 -0.00007 0.00018 2.00551 D1 -3.09630 0.00026 -0.00227 -0.00042 -0.00268 -3.09899 D2 -0.22088 -0.00014 -0.00082 0.00028 -0.00054 -0.22141 D3 -2.24447 -0.00047 -0.00494 -0.00053 -0.00546 -2.24993 D4 -1.90149 -0.00022 -0.00548 -0.00063 -0.00612 -1.90760 D5 0.44947 0.00071 -0.00039 -0.00051 -0.00090 0.44856 D6 -2.95829 0.00030 0.00106 0.00019 0.00124 -2.95705 D7 1.30130 -0.00003 -0.00306 -0.00062 -0.00368 1.29762 D8 1.64428 0.00022 -0.00361 -0.00073 -0.00434 1.63995 D9 -1.24063 0.00045 -0.00002 -0.00038 -0.00040 -1.24103 D10 1.63479 0.00004 0.00142 0.00032 0.00175 1.63654 D11 -0.38880 -0.00028 -0.00270 -0.00048 -0.00318 -0.39198 D12 -0.04582 -0.00003 -0.00324 -0.00059 -0.00383 -0.04965 D13 -0.85405 0.00062 0.00220 -0.00001 0.00219 -0.85186 D14 2.02138 0.00022 0.00364 0.00070 0.00434 2.02571 D15 -0.00222 -0.00011 -0.00048 -0.00011 -0.00059 -0.00281 D16 0.34076 0.00014 -0.00102 -0.00022 -0.00124 0.33952 D17 2.55605 -0.00012 0.00019 0.00057 0.00077 2.55682 D18 3.01169 -0.00001 -0.00014 0.00059 0.00046 3.01215 D19 2.14005 0.00011 0.00232 0.00068 0.00301 2.14305 D20 -2.00301 0.00003 0.00218 0.00116 0.00334 -1.99967 D21 0.42045 -0.00003 -0.00117 0.00012 -0.00106 0.41939 D22 0.87609 0.00009 -0.00150 0.00013 -0.00137 0.87472 D23 0.00445 0.00021 0.00095 0.00022 0.00118 0.00563 D24 2.14458 0.00012 0.00082 0.00070 0.00151 2.14608 D25 3.10408 -0.00011 -0.00350 -0.00038 -0.00388 3.10020 D26 -2.72346 0.00000 -0.00383 -0.00036 -0.00419 -2.72765 D27 2.68808 0.00012 -0.00137 -0.00027 -0.00164 2.68644 D28 -1.45498 0.00003 -0.00151 0.00020 -0.00131 -1.45629 D29 2.08831 -0.00010 -0.00358 -0.00031 -0.00389 2.08442 D30 2.54395 0.00001 -0.00391 -0.00029 -0.00420 2.53975 D31 1.67231 0.00013 -0.00145 -0.00020 -0.00165 1.67066 D32 -2.47075 0.00005 -0.00159 0.00027 -0.00132 -2.47207 D33 2.00764 0.00001 0.00249 0.00047 0.00296 2.01060 D34 -3.13750 0.00051 -0.00198 0.00021 -0.00177 -3.13928 D35 -0.49220 -0.00115 -0.00122 0.00021 -0.00101 -0.49321 D36 0.86099 -0.00043 -0.00277 -0.00002 -0.00279 0.85821 D37 1.26226 -0.00015 -0.00554 -0.00009 -0.00564 1.25662 D38 0.26923 0.00092 -0.00331 -0.00050 -0.00381 0.26542 D39 2.91453 -0.00074 -0.00255 -0.00050 -0.00305 2.91148 D40 -2.01546 -0.00002 -0.00410 -0.00073 -0.00483 -2.02028 D41 -1.61420 0.00026 -0.00687 -0.00080 -0.00768 -1.62187 D42 2.28379 0.00084 -0.00097 0.00014 -0.00083 2.28296 D43 -1.35409 -0.00083 -0.00021 0.00014 -0.00008 -1.35416 D44 -0.00089 -0.00010 -0.00175 -0.00010 -0.00185 -0.00274 D45 0.40037 0.00018 -0.00453 -0.00016 -0.00470 0.39567 D46 1.94709 0.00075 -0.00168 0.00010 -0.00158 1.94552 D47 -1.69079 -0.00091 -0.00092 0.00010 -0.00082 -1.69161 D48 -0.33759 -0.00019 -0.00247 -0.00013 -0.00259 -0.34019 D49 0.06367 0.00009 -0.00524 -0.00020 -0.00544 0.05823 D50 2.68674 0.00011 0.00047 -0.00049 -0.00002 2.68672 D51 1.67091 0.00013 0.00056 -0.00042 0.00014 1.67105 D52 2.13891 0.00011 0.00455 0.00024 0.00479 2.14370 D53 0.00182 0.00021 0.00358 0.00020 0.00377 0.00559 D54 -1.45726 0.00004 0.00145 -0.00015 0.00130 -1.45596 D55 -2.47309 0.00005 0.00154 -0.00008 0.00146 -2.47163 D56 -2.00509 0.00003 0.00553 0.00058 0.00611 -1.99898 D57 2.14100 0.00014 0.00456 0.00054 0.00509 2.14610 D58 3.10384 -0.00012 -0.00272 -0.00059 -0.00331 3.10053 D59 2.08801 -0.00011 -0.00263 -0.00052 -0.00315 2.08485 D60 2.55601 -0.00012 0.00136 0.00013 0.00150 2.55750 D61 0.41892 -0.00002 0.00039 0.00009 0.00048 0.41940 D62 -2.72383 0.00001 -0.00273 -0.00061 -0.00334 -2.72717 D63 2.54353 0.00002 -0.00263 -0.00054 -0.00318 2.54035 D64 3.01152 0.00000 0.00136 0.00012 0.00147 3.01300 D65 0.87444 0.00011 0.00038 0.00007 0.00046 0.87489 D66 0.97207 -0.00018 -0.00303 -0.00022 -0.00324 0.96882 D67 -2.67285 -0.00005 -0.00220 0.00026 -0.00195 -2.67479 D68 -1.66297 0.00016 -0.00154 0.00020 -0.00135 -1.66432 D69 0.00449 0.00021 0.00096 0.00023 0.00119 0.00568 D70 -2.13510 0.00025 0.00144 0.00040 0.00183 -2.13327 D71 1.45448 -0.00027 -0.00269 -0.00022 -0.00291 1.45157 D72 2.46435 -0.00006 -0.00203 -0.00028 -0.00231 2.46205 D73 -2.15137 -0.00001 0.00048 -0.00025 0.00023 -2.15114 D74 1.99222 0.00003 0.00095 -0.00008 0.00087 1.99309 D75 -3.08962 -0.00013 -0.00359 -0.00005 -0.00364 -3.09326 D76 -2.07974 0.00009 -0.00294 -0.00010 -0.00304 -2.08279 D77 -0.41228 0.00014 -0.00043 -0.00008 -0.00051 -0.41279 D78 -2.55188 0.00018 0.00005 0.00009 0.00013 -2.55174 D79 2.74143 -0.00009 -0.00391 -0.00010 -0.00400 2.73743 D80 -2.53188 0.00012 -0.00325 -0.00016 -0.00340 -2.53528 D81 -0.86442 0.00017 -0.00074 -0.00013 -0.00087 -0.86529 D82 -3.00401 0.00021 -0.00027 0.00004 -0.00023 -3.00424 D83 -0.41374 0.00014 0.00102 -0.00010 0.00092 -0.41282 D84 -0.86599 0.00017 0.00104 -0.00023 0.00081 -0.86518 D85 0.00184 0.00022 0.00361 0.00020 0.00380 0.00564 D86 -2.15494 0.00000 0.00306 0.00011 0.00317 -2.15176 D87 -2.55183 0.00019 0.00061 -0.00010 0.00051 -2.55132 D88 -3.00408 0.00022 0.00063 -0.00023 0.00040 -3.00368 D89 -2.13625 0.00027 0.00319 0.00020 0.00339 -2.13286 D90 1.99016 0.00005 0.00265 0.00011 0.00276 1.99292 D91 -3.09008 -0.00012 -0.00264 -0.00021 -0.00286 -3.09294 D92 2.74086 -0.00009 -0.00263 -0.00034 -0.00297 2.73789 D93 -2.67450 -0.00004 -0.00006 0.00009 0.00002 -2.67448 D94 1.45191 -0.00026 -0.00061 0.00000 -0.00060 1.45130 D95 -2.07992 0.00012 -0.00224 -0.00025 -0.00250 -2.08242 D96 -2.53217 0.00015 -0.00223 -0.00038 -0.00261 -2.53478 D97 -1.66434 0.00020 0.00034 0.00004 0.00038 -1.66396 D98 2.46207 -0.00002 -0.00021 -0.00004 -0.00025 2.46182 D99 2.02363 0.00018 -0.00173 -0.00023 -0.00196 2.02168 D100 0.93451 -0.00057 0.00288 0.00028 0.00317 0.93767 D101 -0.38729 -0.00029 -0.00391 -0.00061 -0.00452 -0.39181 D102 -0.04423 -0.00006 -0.00482 -0.00065 -0.00546 -0.04969 D103 -1.23703 0.00043 -0.00249 -0.00073 -0.00322 -1.24025 D104 1.64038 0.00001 -0.00315 0.00000 -0.00315 1.63723 D105 -0.00091 -0.00011 -0.00178 -0.00010 -0.00188 -0.00279 D106 0.34215 0.00012 -0.00269 -0.00013 -0.00282 0.33932 D107 -0.85065 0.00061 -0.00036 -0.00022 -0.00059 -0.85123 D108 2.02676 0.00019 -0.00103 0.00051 -0.00051 2.02625 D109 -2.24811 -0.00043 -0.00205 -0.00031 -0.00236 -2.25047 D110 -1.90505 -0.00020 -0.00296 -0.00034 -0.00330 -1.90835 D111 -3.09784 0.00028 -0.00063 -0.00043 -0.00107 -3.09891 D112 -0.22044 -0.00013 -0.00130 0.00030 -0.00099 -0.22143 D113 1.29994 -0.00001 -0.00213 -0.00050 -0.00262 1.29731 D114 1.64299 0.00022 -0.00303 -0.00053 -0.00356 1.63943 D115 0.45020 0.00070 -0.00071 -0.00062 -0.00133 0.44887 D116 -2.95558 0.00029 -0.00137 0.00011 -0.00125 -2.95683 D117 -0.00218 -0.00010 -0.00047 -0.00011 -0.00058 -0.00276 D118 0.39884 0.00016 -0.00303 -0.00016 -0.00319 0.39565 D119 2.28554 0.00084 -0.00119 -0.00027 -0.00145 2.28409 D120 -1.35125 -0.00085 -0.00341 0.00015 -0.00326 -1.35451 D121 -0.33898 -0.00020 -0.00076 -0.00026 -0.00102 -0.34000 D122 0.06204 0.00007 -0.00333 -0.00031 -0.00363 0.05841 D123 1.94875 0.00074 -0.00148 -0.00042 -0.00190 1.94685 D124 -1.68804 -0.00095 -0.00371 0.00000 -0.00370 -1.69175 D125 0.85742 -0.00042 0.00009 0.00017 0.00026 0.85768 D126 1.25843 -0.00015 -0.00247 0.00012 -0.00235 1.25609 D127 -3.13804 0.00052 -0.00063 0.00001 -0.00061 -3.13865 D128 -0.49165 -0.00117 -0.00286 0.00043 -0.00242 -0.49406 D129 -2.02101 -0.00001 0.00070 -0.00050 0.00021 -2.02080 D130 -1.61999 0.00026 -0.00186 -0.00055 -0.00240 -1.62239 D131 0.26672 0.00093 -0.00002 -0.00065 -0.00067 0.26605 D132 2.91311 -0.00076 -0.00224 -0.00023 -0.00247 2.91064 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009225 0.001800 NO RMS Displacement 0.001624 0.001200 NO Predicted change in Energy=-5.166773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591119 -0.033132 -1.295602 2 1 0 1.143218 -0.160302 -2.207903 3 1 0 -0.409163 -0.419368 -1.306513 4 6 0 0.946950 0.940703 -0.398269 5 6 0 0.289617 1.105387 0.815742 6 1 0 1.898540 1.426771 -0.525108 7 1 0 0.599905 1.883106 1.488708 8 1 0 -0.741125 0.818625 0.900703 9 6 0 1.367421 -1.831908 -0.187789 10 1 0 1.046759 -2.590998 -0.876420 11 1 0 2.385064 -1.512250 -0.297839 12 6 0 0.710661 -1.650701 1.002179 13 6 0 1.063780 -0.647019 1.897287 14 1 0 -0.241740 -2.132916 1.137214 15 1 0 0.524071 -0.541956 2.820165 16 1 0 2.078400 -0.298170 1.924778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073908 0.000000 3 H 1.072316 1.813699 0.000000 4 C 1.371195 2.127324 2.124557 0.000000 5 C 2.417624 3.387186 2.705021 1.390335 0.000000 6 H 2.105785 2.433334 3.056848 1.076046 2.118915 7 H 3.380004 4.258596 3.759370 2.137580 1.074248 8 H 2.706311 3.764635 2.552377 2.133502 1.073256 9 C 2.250664 2.631615 2.530427 2.812200 3.285793 10 H 2.631729 2.773164 2.649653 3.565319 4.135207 11 H 2.530131 2.649206 3.165362 2.845213 3.533127 12 C 2.812582 3.565533 2.846093 2.955074 2.794290 13 C 3.285545 4.134706 3.533514 2.793580 2.200000 14 H 3.319841 4.123000 2.989328 3.635633 3.297316 15 H 4.147642 5.080401 4.232662 3.568672 2.605076 16 H 3.557119 4.239413 4.079694 2.865577 2.529759 6 7 8 9 10 6 H 0.000000 7 H 2.439293 0.000000 8 H 3.061145 1.810312 0.000000 9 C 3.318865 4.147415 3.557542 0.000000 10 H 4.122065 5.080463 4.240309 1.073897 0.000000 11 H 2.987675 4.231665 4.079527 1.072329 1.813702 12 C 3.635175 3.568860 2.866278 1.371201 2.127499 13 C 3.296275 2.604544 2.529620 2.417374 3.387151 14 H 4.473868 4.118294 3.002818 2.106096 2.434089 15 H 4.117754 2.767571 2.671373 3.379793 4.258698 16 H 3.001618 2.670967 3.200888 2.705694 3.764047 11 12 13 14 15 11 H 0.000000 12 C 2.124346 0.000000 13 C 2.704255 1.390427 0.000000 14 H 3.056912 1.076027 2.118958 0.000000 15 H 3.758552 2.137570 1.074257 2.439251 0.000000 16 H 2.551090 2.133364 1.073269 3.060981 1.810273 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 1.096592 1.206798 0.251982 2 1 0 1.367524 2.128940 -0.227109 3 1 0 0.897832 1.276627 1.303400 4 6 0 1.444926 0.004560 -0.307897 5 6 0 1.070593 -1.210685 0.254318 6 1 0 1.803838 0.000261 -1.322312 7 1 0 1.367014 -2.129643 -0.216489 8 1 0 0.913878 -1.275678 1.314080 9 6 0 -1.096939 1.206332 -0.251917 10 1 0 -1.368273 2.128641 0.226599 11 1 0 -0.897863 1.275664 -1.303322 12 6 0 -1.445255 0.004094 0.307987 13 6 0 -1.069810 -1.210889 -0.254282 14 1 0 -1.804802 -0.000675 1.322156 15 1 0 -1.366563 -2.130043 0.215953 16 1 0 -0.913227 -1.275357 -1.314108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5559351 3.6134468 2.3091413 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 227.1309756505 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) = -231.614378732 A.U. after 9 cycles Convg = 0.5166D-08 -V/T = 2.0022 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 0.001998792 -0.004557290 0.002879860 2 1 -0.000061127 -0.000025419 -0.000031514 3 1 -0.000006763 0.000024042 0.000013146 4 6 0.000112060 -0.000044260 -0.000033479 5 6 0.006927871 -0.015611744 0.009627841 6 1 -0.000047137 0.000052375 -0.000018934 7 1 -0.000047380 0.000036348 -0.000016167 8 1 0.000004007 0.000023074 -0.000018467 9 6 -0.001996206 0.004590835 -0.002770662 10 1 0.000056273 -0.000013134 -0.000018594 11 1 -0.000007076 -0.000014930 0.000006246 12 6 -0.000093245 0.000114336 -0.000064652 13 6 -0.006886432 0.015450697 -0.009585824 14 1 0.000037371 -0.000049765 0.000004199 15 1 0.000028701 0.000012056 0.000020265 16 1 -0.000019708 0.000012779 0.000006737 ------------------------------------------------------------------- Cartesian Forces: Max 0.015611744 RMS 0.004154101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004023229 RMS 0.000588607 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 6 7 8 9 10 11 12 13 DE= -3.35D-06 DEPred=-5.17D-07 R= 6.48D+00 SS= 1.41D+00 RLast= 3.80D-02 DXNew= 2.4000D+00 1.1405D-01 Trust test= 6.48D+00 RLast= 3.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00251 0.00733 0.00946 0.01402 0.01867 Eigenvalues --- 0.02606 0.02972 0.03720 0.03950 0.04107 Eigenvalues --- 0.04222 0.04356 0.04512 0.04939 0.05051 Eigenvalues --- 0.05414 0.05608 0.05970 0.06195 0.06365 Eigenvalues --- 0.06681 0.07503 0.09524 0.09585 0.10314 Eigenvalues --- 0.11802 0.25294 0.25367 0.25607 0.26500 Eigenvalues --- 0.27750 0.27813 0.28405 0.29624 0.31813 Eigenvalues --- 0.32183 0.32986 0.36087 0.36540 0.38309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.76746380D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58147 -1.77930 1.39835 -0.24203 0.04150 Iteration 1 RMS(Cart)= 0.00047164 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02939 0.00028 0.00001 0.00002 0.00003 2.02942 R2 2.02638 0.00023 0.00002 -0.00004 -0.00002 2.02637 R3 2.59118 0.00039 0.00004 -0.00005 -0.00001 2.59118 R4 4.25314 -0.00117 -0.00001 0.00000 0.00000 4.25314 R5 4.97325 -0.00061 0.00014 0.00003 0.00017 4.97342 R6 4.78125 -0.00048 0.00000 0.00024 0.00024 4.78150 R7 5.31501 -0.00094 -0.00024 -0.00028 -0.00052 5.31449 R8 4.97303 -0.00060 0.00141 -0.00004 0.00137 4.97440 R9 4.78181 -0.00046 -0.00083 0.00011 -0.00072 4.78110 R10 5.37834 -0.00051 -0.00201 -0.00057 -0.00258 5.37576 R11 2.62735 0.00097 0.00007 0.00001 0.00008 2.62743 R12 2.03343 -0.00002 0.00001 -0.00007 -0.00006 2.03337 R13 5.31429 -0.00096 0.00031 -0.00012 0.00019 5.31448 R14 5.37667 -0.00050 -0.00058 -0.00015 -0.00073 5.37594 R15 5.27910 -0.00205 0.00082 0.00027 0.00108 5.28019 R16 5.41516 -0.00076 0.00143 0.00027 0.00170 5.41686 R17 2.03003 0.00104 0.00001 0.00002 0.00003 2.03006 R18 2.02816 0.00064 -0.00002 -0.00001 -0.00003 2.02813 R19 5.28044 -0.00212 0.00059 -0.00030 0.00028 5.28073 R20 4.15740 -0.00402 0.00001 0.00000 0.00000 4.15740 R21 4.92288 -0.00243 0.00025 0.00003 0.00027 4.92315 R22 4.78055 -0.00203 0.00018 -0.00009 0.00009 4.78064 R23 4.92187 -0.00244 0.00070 0.00025 0.00095 4.92282 R24 5.41648 -0.00077 -0.00036 -0.00018 -0.00053 5.41595 R25 4.78029 -0.00207 -0.00145 0.00015 -0.00130 4.77899 R26 2.02937 0.00029 -0.00001 0.00003 0.00002 2.02939 R27 2.02641 0.00024 0.00002 -0.00005 -0.00004 2.02637 R28 2.59120 0.00038 0.00000 -0.00001 -0.00001 2.59118 R29 2.62753 0.00098 0.00006 -0.00006 0.00001 2.62753 R30 2.03340 -0.00001 -0.00002 -0.00003 -0.00005 2.03334 R31 2.03005 0.00102 0.00002 0.00001 0.00003 2.03008 R32 2.02818 0.00065 0.00003 -0.00006 -0.00002 2.02816 A1 2.01337 -0.00005 -0.00038 0.00005 -0.00032 2.01305 A2 2.10206 -0.00006 0.00017 0.00017 0.00034 2.10240 A3 1.50195 0.00013 0.00019 -0.00016 0.00003 1.50198 A4 1.47190 0.00011 0.00128 0.00016 0.00145 1.47335 A5 2.21939 0.00037 0.00089 0.00002 0.00091 2.22030 A6 2.09964 -0.00003 0.00000 -0.00023 -0.00022 2.09942 A7 1.38273 0.00020 0.00003 0.00023 0.00026 1.38299 A8 2.04300 0.00037 -0.00039 0.00007 -0.00033 2.04267 A9 2.14255 0.00003 0.00015 -0.00003 0.00011 2.14266 A10 1.43315 -0.00016 0.00050 0.00003 0.00053 1.43368 A11 0.71703 0.00016 -0.00007 -0.00001 -0.00008 0.71695 A12 0.80034 0.00024 0.00007 0.00004 0.00011 0.80045 A13 0.81135 0.00026 0.00003 -0.00002 0.00001 0.81135 A14 2.13277 -0.00016 -0.00022 -0.00012 -0.00034 2.13243 A15 2.06368 0.00004 0.00020 0.00014 0.00034 2.06401 A16 1.71627 0.00030 -0.00052 -0.00005 -0.00057 1.71570 A17 1.90280 0.00034 -0.00050 0.00000 -0.00050 1.90230 A18 2.05728 0.00003 0.00015 0.00003 0.00018 2.05747 A19 1.69322 -0.00032 -0.00020 -0.00004 -0.00024 1.69298 A20 1.88627 -0.00032 -0.00046 -0.00011 -0.00057 1.88570 A21 1.89859 0.00008 0.00071 0.00017 0.00088 1.89947 A22 1.51738 -0.00002 0.00070 0.00017 0.00087 1.51825 A23 1.89295 0.00007 0.00122 0.00025 0.00147 1.89442 A24 1.51244 -0.00013 0.00131 0.00028 0.00159 1.51403 A25 0.89169 0.00048 -0.00021 0.00000 -0.00021 0.89148 A26 0.99327 0.00045 -0.00035 -0.00002 -0.00038 0.99289 A27 1.00020 0.00049 -0.00025 -0.00003 -0.00027 0.99993 A28 0.92615 0.00037 -0.00040 -0.00004 -0.00045 0.92571 A29 2.09001 -0.00037 0.00008 0.00004 0.00012 2.09013 A30 2.08465 -0.00008 0.00019 -0.00024 -0.00004 2.08460 A31 1.44062 0.00018 0.00019 0.00003 0.00022 1.44084 A32 2.15843 0.00082 0.00035 0.00012 0.00047 2.15890 A33 2.00561 -0.00027 -0.00027 0.00002 -0.00025 2.00536 A34 2.25074 0.00079 0.00033 0.00017 0.00050 2.25124 A35 1.52057 0.00021 0.00034 0.00014 0.00049 1.52106 A36 1.49351 0.00014 0.00033 0.00015 0.00049 1.49400 A37 1.42686 0.00037 -0.00085 0.00010 -0.00075 1.42612 A38 2.08994 0.00102 -0.00087 0.00009 -0.00078 2.08917 A39 0.81122 0.00066 -0.00002 0.00003 0.00001 0.81124 A40 0.81889 0.00063 -0.00008 0.00000 -0.00007 0.81882 A41 0.72001 0.00061 -0.00010 0.00001 -0.00009 0.71992 A42 0.71701 0.00017 -0.00015 0.00001 -0.00015 0.71686 A43 0.80036 0.00024 -0.00007 0.00005 -0.00003 0.80033 A44 1.50206 0.00012 -0.00042 -0.00013 -0.00055 1.50151 A45 1.38240 0.00018 0.00060 0.00030 0.00090 1.38330 A46 2.14293 0.00003 -0.00026 -0.00012 -0.00038 2.14255 A47 0.81148 0.00024 0.00003 -0.00007 -0.00004 0.81144 A48 1.47208 0.00011 0.00050 0.00018 0.00068 1.47276 A49 2.04262 0.00036 0.00016 0.00016 0.00032 2.04294 A50 2.21964 0.00037 0.00008 0.00002 0.00010 2.21974 A51 1.43341 -0.00015 0.00030 -0.00003 0.00027 1.43368 A52 2.01338 -0.00009 -0.00024 0.00005 -0.00019 2.01318 A53 2.10236 -0.00007 0.00026 0.00004 0.00030 2.10266 A54 2.09926 0.00002 -0.00001 -0.00009 -0.00011 2.09916 A55 0.89160 0.00048 -0.00007 0.00001 -0.00005 0.89154 A56 0.99331 0.00048 0.00007 -0.00009 -0.00002 0.99329 A57 1.69268 -0.00030 -0.00009 0.00018 0.00009 1.69277 A58 1.89932 0.00007 -0.00005 0.00000 -0.00005 1.89926 A59 1.00020 0.00047 0.00006 -0.00007 -0.00001 1.00019 A60 0.92638 0.00038 0.00017 -0.00020 -0.00003 0.92635 A61 1.88581 -0.00032 -0.00010 0.00005 -0.00005 1.88577 A62 1.51820 -0.00002 -0.00015 -0.00002 -0.00017 1.51803 A63 1.71592 0.00030 -0.00030 0.00004 -0.00026 1.71566 A64 1.89338 0.00007 0.00059 0.00016 0.00074 1.89413 A65 1.90258 0.00036 0.00009 0.00000 0.00009 1.90267 A66 1.51298 -0.00014 0.00058 0.00014 0.00072 1.51369 A67 2.13227 -0.00014 -0.00046 0.00011 -0.00035 2.13192 A68 2.06420 0.00003 0.00013 -0.00002 0.00010 2.06430 A69 2.05725 0.00002 0.00038 -0.00001 0.00037 2.05762 A70 0.81143 0.00065 -0.00010 -0.00003 -0.00012 0.81131 A71 0.81912 0.00064 0.00006 -0.00010 -0.00004 0.81908 A72 1.44108 0.00015 0.00011 -0.00016 -0.00005 1.44102 A73 2.25150 0.00079 0.00002 -0.00003 -0.00001 2.25149 A74 0.72013 0.00060 -0.00003 -0.00002 -0.00005 0.72008 A75 2.15917 0.00080 0.00017 -0.00016 0.00001 2.15918 A76 1.52106 0.00022 0.00012 0.00004 0.00016 1.52122 A77 1.42694 0.00042 0.00008 0.00000 0.00008 1.42703 A78 1.49404 0.00012 -0.00006 0.00004 -0.00002 1.49402 A79 2.09011 0.00104 0.00023 -0.00005 0.00018 2.09029 A80 2.08984 -0.00034 0.00017 0.00005 0.00022 2.09006 A81 2.08427 -0.00017 -0.00008 -0.00006 -0.00014 2.08413 A82 2.00551 -0.00020 -0.00033 0.00008 -0.00025 2.00527 D1 -3.09899 0.00028 -0.00095 -0.00009 -0.00104 -3.10003 D2 -0.22141 -0.00013 -0.00036 0.00014 -0.00022 -0.22163 D3 -2.24993 -0.00043 -0.00158 -0.00019 -0.00177 -2.25170 D4 -1.90760 -0.00018 -0.00173 -0.00025 -0.00198 -1.90959 D5 0.44856 0.00070 -0.00028 -0.00009 -0.00037 0.44820 D6 -2.95705 0.00029 0.00031 0.00015 0.00045 -2.95659 D7 1.29762 -0.00001 -0.00090 -0.00019 -0.00109 1.29652 D8 1.63995 0.00024 -0.00106 -0.00025 -0.00131 1.63863 D9 -1.24103 0.00043 -0.00042 -0.00021 -0.00063 -1.24166 D10 1.63654 0.00003 0.00017 0.00002 0.00019 1.63673 D11 -0.39198 -0.00028 -0.00104 -0.00031 -0.00135 -0.39334 D12 -0.04965 -0.00003 -0.00120 -0.00038 -0.00157 -0.05123 D13 -0.85186 0.00061 0.00048 0.00001 0.00049 -0.85137 D14 2.02571 0.00020 0.00107 0.00024 0.00131 2.02702 D15 -0.00281 -0.00011 -0.00014 -0.00009 -0.00024 -0.00305 D16 0.33952 0.00014 -0.00030 -0.00016 -0.00046 0.33906 D17 2.55682 -0.00011 0.00077 0.00030 0.00107 2.55789 D18 3.01215 0.00000 0.00072 0.00037 0.00109 3.01324 D19 2.14305 0.00012 0.00119 0.00044 0.00163 2.14469 D20 -1.99967 0.00003 0.00156 0.00051 0.00207 -1.99760 D21 0.41939 -0.00002 -0.00014 0.00005 -0.00009 0.41930 D22 0.87472 0.00009 -0.00019 0.00012 -0.00007 0.87465 D23 0.00563 0.00021 0.00028 0.00019 0.00048 0.00610 D24 2.14608 0.00012 0.00065 0.00026 0.00091 2.14700 D25 3.10020 -0.00010 -0.00115 -0.00020 -0.00135 3.09885 D26 -2.72765 0.00001 -0.00120 -0.00014 -0.00133 -2.72899 D27 2.68644 0.00013 -0.00072 -0.00007 -0.00079 2.68565 D28 -1.45629 0.00003 -0.00036 0.00000 -0.00035 -1.45664 D29 2.08442 -0.00008 -0.00099 -0.00018 -0.00117 2.08325 D30 2.53975 0.00003 -0.00104 -0.00011 -0.00115 2.53860 D31 1.67066 0.00015 -0.00057 -0.00004 -0.00061 1.67005 D32 -2.47207 0.00006 -0.00020 0.00003 -0.00017 -2.47224 D33 2.01060 0.00001 0.00092 0.00037 0.00129 2.01189 D34 -3.13928 0.00053 -0.00008 0.00024 0.00016 -3.13911 D35 -0.49321 -0.00115 -0.00015 -0.00015 -0.00029 -0.49351 D36 0.85821 -0.00041 -0.00062 0.00000 -0.00062 0.85759 D37 1.25662 -0.00012 -0.00093 -0.00011 -0.00104 1.25558 D38 0.26542 0.00094 -0.00067 -0.00001 -0.00068 0.26474 D39 2.91148 -0.00075 -0.00074 -0.00039 -0.00114 2.91034 D40 -2.02028 0.00000 -0.00121 -0.00025 -0.00146 -2.02175 D41 -1.62187 0.00028 -0.00153 -0.00035 -0.00188 -1.62375 D42 2.28296 0.00084 0.00012 0.00018 0.00029 2.28325 D43 -1.35416 -0.00085 0.00004 -0.00021 -0.00016 -1.35433 D44 -0.00274 -0.00010 -0.00043 -0.00006 -0.00049 -0.00323 D45 0.39567 0.00018 -0.00074 -0.00017 -0.00091 0.39476 D46 1.94552 0.00075 -0.00004 0.00014 0.00011 1.94562 D47 -1.69161 -0.00094 -0.00011 -0.00024 -0.00035 -1.69196 D48 -0.34019 -0.00019 -0.00058 -0.00010 -0.00068 -0.34086 D49 0.05823 0.00010 -0.00089 -0.00020 -0.00110 0.05713 D50 2.68672 0.00012 -0.00041 -0.00021 -0.00062 2.68610 D51 1.67105 0.00013 -0.00020 -0.00023 -0.00043 1.67062 D52 2.14370 0.00011 0.00148 0.00016 0.00164 2.14534 D53 0.00559 0.00020 0.00087 0.00013 0.00100 0.00659 D54 -1.45596 0.00003 -0.00008 -0.00013 -0.00021 -1.45617 D55 -2.47163 0.00004 0.00013 -0.00015 -0.00002 -2.47166 D56 -1.99898 0.00002 0.00181 0.00024 0.00205 -1.99693 D57 2.14610 0.00011 0.00120 0.00021 0.00141 2.14751 D58 3.10053 -0.00011 -0.00108 -0.00033 -0.00141 3.09912 D59 2.08485 -0.00010 -0.00087 -0.00035 -0.00122 2.08363 D60 2.55750 -0.00012 0.00081 0.00004 0.00085 2.55835 D61 0.41940 -0.00002 0.00021 0.00000 0.00021 0.41961 D62 -2.72717 0.00001 -0.00104 -0.00036 -0.00140 -2.72856 D63 2.54035 0.00002 -0.00083 -0.00038 -0.00121 2.53914 D64 3.01300 0.00000 0.00085 0.00001 0.00086 3.01386 D65 0.87489 0.00010 0.00024 -0.00002 0.00022 0.87511 D66 0.96882 -0.00015 -0.00082 -0.00028 -0.00109 0.96773 D67 -2.67479 -0.00004 -0.00010 0.00015 0.00005 -2.67474 D68 -1.66432 0.00016 -0.00012 0.00018 0.00006 -1.66426 D69 0.00568 0.00021 0.00029 0.00019 0.00048 0.00615 D70 -2.13327 0.00025 -0.00004 0.00028 0.00024 -2.13304 D71 1.45157 -0.00026 -0.00055 -0.00008 -0.00063 1.45094 D72 2.46205 -0.00006 -0.00057 -0.00005 -0.00062 2.46143 D73 -2.15114 0.00000 -0.00016 -0.00004 -0.00020 -2.15135 D74 1.99309 0.00003 -0.00048 0.00004 -0.00044 1.99265 D75 -3.09326 -0.00012 -0.00059 -0.00006 -0.00065 -3.09391 D76 -2.08279 0.00009 -0.00061 -0.00003 -0.00064 -2.08343 D77 -0.41279 0.00014 -0.00020 -0.00002 -0.00022 -0.41301 D78 -2.55174 0.00018 -0.00053 0.00007 -0.00046 -2.55220 D79 2.73743 -0.00008 -0.00070 -0.00007 -0.00078 2.73665 D80 -2.53528 0.00013 -0.00072 -0.00004 -0.00077 -2.53605 D81 -0.86529 0.00018 -0.00032 -0.00003 -0.00035 -0.86564 D82 -3.00424 0.00022 -0.00064 0.00005 -0.00059 -3.00483 D83 -0.41282 0.00014 0.00012 -0.00004 0.00008 -0.41274 D84 -0.86518 0.00017 0.00004 -0.00011 -0.00007 -0.86525 D85 0.00564 0.00021 0.00088 0.00013 0.00101 0.00665 D86 -2.15176 0.00000 0.00065 0.00007 0.00073 -2.15103 D87 -2.55132 0.00019 -0.00027 -0.00019 -0.00046 -2.55178 D88 -3.00368 0.00022 -0.00035 -0.00026 -0.00061 -3.00428 D89 -2.13286 0.00026 0.00049 -0.00002 0.00047 -2.13239 D90 1.99292 0.00005 0.00026 -0.00007 0.00019 1.99311 D91 -3.09294 -0.00012 -0.00035 -0.00022 -0.00058 -3.09352 D92 2.73789 -0.00009 -0.00043 -0.00029 -0.00073 2.73716 D93 -2.67448 -0.00005 0.00040 -0.00005 0.00035 -2.67412 D94 1.45130 -0.00025 0.00018 -0.00010 0.00007 1.45138 D95 -2.08242 0.00011 -0.00045 -0.00022 -0.00067 -2.08309 D96 -2.53478 0.00014 -0.00053 -0.00029 -0.00082 -2.53560 D97 -1.66396 0.00018 0.00030 -0.00005 0.00026 -1.66370 D98 2.46182 -0.00003 0.00008 -0.00010 -0.00002 2.46180 D99 2.02168 0.00015 -0.00029 -0.00002 -0.00031 2.02137 D100 0.93767 -0.00058 0.00062 -0.00001 0.00060 0.93828 D101 -0.39181 -0.00028 -0.00139 -0.00033 -0.00173 -0.39353 D102 -0.04969 -0.00004 -0.00163 -0.00029 -0.00192 -0.05161 D103 -1.24025 0.00042 -0.00111 -0.00044 -0.00155 -1.24180 D104 1.63723 0.00001 -0.00083 -0.00012 -0.00096 1.63628 D105 -0.00279 -0.00010 -0.00043 -0.00006 -0.00050 -0.00329 D106 0.33932 0.00013 -0.00067 -0.00002 -0.00069 0.33863 D107 -0.85123 0.00059 -0.00015 -0.00017 -0.00032 -0.85156 D108 2.02625 0.00019 0.00013 0.00014 0.00027 2.02652 D109 -2.25047 -0.00042 -0.00080 -0.00008 -0.00089 -2.25135 D110 -1.90835 -0.00019 -0.00104 -0.00004 -0.00108 -1.90943 D111 -3.09891 0.00027 -0.00052 -0.00019 -0.00071 -3.09962 D112 -0.22143 -0.00013 -0.00024 0.00012 -0.00012 -0.22154 D113 1.29731 0.00000 -0.00076 -0.00007 -0.00084 1.29648 D114 1.63943 0.00023 -0.00100 -0.00003 -0.00103 1.63840 D115 0.44887 0.00069 -0.00048 -0.00018 -0.00066 0.44821 D116 -2.95683 0.00029 -0.00020 0.00014 -0.00007 -2.95690 D117 -0.00276 -0.00010 -0.00014 -0.00009 -0.00023 -0.00299 D118 0.39565 0.00016 -0.00046 -0.00018 -0.00064 0.39501 D119 2.28409 0.00083 0.00001 -0.00021 -0.00020 2.28389 D120 -1.35451 -0.00083 -0.00062 -0.00003 -0.00066 -1.35516 D121 -0.34000 -0.00021 -0.00025 -0.00021 -0.00046 -0.34046 D122 0.05841 0.00006 -0.00057 -0.00030 -0.00087 0.05754 D123 1.94685 0.00073 -0.00010 -0.00033 -0.00043 1.94642 D124 -1.69175 -0.00093 -0.00074 -0.00015 -0.00088 -1.69263 D125 0.85768 -0.00041 0.00007 0.00011 0.00018 0.85787 D126 1.25609 -0.00014 -0.00025 0.00002 -0.00022 1.25586 D127 -3.13865 0.00052 0.00022 -0.00001 0.00021 -3.13844 D128 -0.49406 -0.00114 -0.00041 0.00017 -0.00024 -0.49431 D129 -2.02080 -0.00001 -0.00017 -0.00020 -0.00037 -2.02117 D130 -1.62239 0.00026 -0.00049 -0.00029 -0.00078 -1.62317 D131 0.26605 0.00093 -0.00002 -0.00032 -0.00034 0.26571 D132 2.91064 -0.00074 -0.00066 -0.00014 -0.00080 2.90984 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002758 0.001800 NO RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-1.950969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590985 -0.033257 -1.295423 2 1 0 1.141758 -0.160351 -2.208552 3 1 0 -0.409252 -0.419617 -1.305227 4 6 0 0.947304 0.940869 -0.398607 5 6 0 0.290363 1.105558 0.815664 6 1 0 1.898374 1.427654 -0.526306 7 1 0 0.600571 1.883467 1.488471 8 1 0 -0.740359 0.818862 0.900906 9 6 0 1.367737 -1.831808 -0.187566 10 1 0 1.048080 -2.591010 -0.876557 11 1 0 2.385282 -1.511665 -0.296912 12 6 0 0.710199 -1.650873 1.002005 13 6 0 1.063193 -0.647354 1.897350 14 1 0 -0.242077 -2.133408 1.136564 15 1 0 0.523346 -0.542148 2.820149 16 1 0 2.077972 -0.299047 1.925377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073922 0.000000 3 H 1.072307 1.813518 0.000000 4 C 1.371191 2.127534 2.124412 0.000000 5 C 2.417428 3.387223 2.704403 1.390376 0.000000 6 H 2.105961 2.433965 3.056839 1.076012 2.119039 7 H 3.379939 4.258880 3.758814 2.137704 1.074263 8 H 2.706002 3.764300 2.551565 2.133501 1.073242 9 C 2.250662 2.632342 2.530048 2.812302 3.285624 10 H 2.631821 2.773281 2.650004 3.565495 4.135500 11 H 2.530260 2.650805 3.165231 2.844827 3.532189 12 C 2.812308 3.565891 2.844729 2.955514 2.794441 13 C 3.285407 4.135430 3.532203 2.794154 2.200002 14 H 3.319516 4.122833 2.987870 3.636283 3.298086 15 H 4.147466 5.080948 4.231250 3.569239 2.605221 16 H 3.557433 4.240885 4.078924 2.866479 2.529807 6 7 8 9 10 6 H 0.000000 7 H 2.439546 0.000000 8 H 3.061123 1.810169 0.000000 9 C 3.319702 4.147399 3.557372 0.000000 10 H 4.122540 5.080804 4.240886 1.073907 0.000000 11 H 2.988193 4.230804 4.078695 1.072309 1.813583 12 C 3.636596 3.569346 2.865996 1.371194 2.127679 13 C 3.298074 2.605044 2.528931 2.417137 3.387121 14 H 4.475246 4.119367 3.003285 2.106130 2.434453 15 H 4.119415 2.768201 2.670729 3.379729 4.258969 16 H 3.004081 2.671510 3.200351 2.705239 3.763589 11 12 13 14 15 11 H 0.000000 12 C 2.124257 0.000000 13 C 2.703653 1.390431 0.000000 14 H 3.056866 1.075999 2.119170 0.000000 15 H 3.758036 2.137716 1.074272 2.439762 0.000000 16 H 2.550186 2.133273 1.073256 3.061002 1.810132 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 1.096511 1.206525 0.252434 2 1 0 1.368325 2.129150 -0.225258 3 1 0 0.896826 1.275483 1.303725 4 6 0 1.445286 0.004614 -0.307860 5 6 0 1.070482 -1.210762 0.253859 6 1 0 1.805571 0.000607 -1.321754 7 1 0 1.367166 -2.129721 -0.216817 8 1 0 0.913398 -1.276009 1.313536 9 6 0 -1.096774 1.206240 -0.252522 10 1 0 -1.368165 2.129076 0.224969 11 1 0 -0.897333 1.274690 -1.303894 12 6 0 -1.445324 0.004424 0.308122 13 6 0 -1.070122 -1.210750 -0.253907 14 1 0 -1.805190 0.000283 1.322151 15 1 0 -1.366932 -2.129884 0.216367 16 1 0 -0.914022 -1.275423 -1.313779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5565498 3.6128847 2.3090557 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 227.1293038570 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) = -231.614379170 A.U. after 8 cycles Convg = 0.9766D-08 -V/T = 2.0022 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 0.001958431 -0.004553676 0.002821174 2 1 -0.000014815 -0.000031293 0.000006259 3 1 -0.000015173 0.000024108 0.000013780 4 6 0.000052034 -0.000046073 0.000002375 5 6 0.006888520 -0.015602802 0.009649431 6 1 -0.000014561 0.000023889 -0.000011516 7 1 -0.000021938 0.000020270 -0.000021748 8 1 -0.000007447 0.000025414 -0.000035773 9 6 -0.001988234 0.004571310 -0.002812479 10 1 0.000025875 -0.000002896 -0.000003984 11 1 0.000008647 -0.000006993 0.000007024 12 6 -0.000024969 0.000102918 -0.000067192 13 6 -0.006858079 0.015477752 -0.009545423 14 1 0.000014420 -0.000029971 0.000009671 15 1 0.000007941 0.000002576 -0.000001972 16 1 -0.000010651 0.000025467 -0.000009627 ------------------------------------------------------------------- Cartesian Forces: Max 0.015602802 RMS 0.004150904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004024341 RMS 0.000588717 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 6 7 8 9 10 11 12 13 14 DE= -4.38D-07 DEPred=-1.95D-07 R= 2.25D+00 Trust test= 2.25D+00 RLast= 1.16D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00697 0.00728 0.01306 0.01749 Eigenvalues --- 0.02582 0.02973 0.03715 0.03869 0.04098 Eigenvalues --- 0.04220 0.04324 0.04514 0.04812 0.04943 Eigenvalues --- 0.05418 0.05480 0.05943 0.06197 0.06365 Eigenvalues --- 0.06508 0.07554 0.09507 0.09585 0.10299 Eigenvalues --- 0.11849 0.25299 0.25375 0.25611 0.26540 Eigenvalues --- 0.27744 0.27804 0.28401 0.29596 0.31783 Eigenvalues --- 0.32170 0.32970 0.35931 0.36538 0.37899 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.72640208D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.64791 -2.28832 1.49850 -0.94416 0.08607 Iteration 1 RMS(Cart)= 0.00025633 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02942 0.00028 0.00001 -0.00004 -0.00003 2.02939 R2 2.02637 0.00024 -0.00002 0.00003 0.00002 2.02639 R3 2.59118 0.00040 -0.00005 0.00002 -0.00003 2.59114 R4 4.25314 -0.00118 0.00000 0.00000 0.00000 4.25314 R5 4.97342 -0.00062 0.00020 -0.00003 0.00017 4.97359 R6 4.78150 -0.00047 0.00031 0.00004 0.00034 4.78184 R7 5.31449 -0.00094 -0.00048 -0.00015 -0.00063 5.31386 R8 4.97440 -0.00062 0.00013 -0.00014 -0.00001 4.97439 R9 4.78110 -0.00046 0.00015 0.00000 0.00016 4.78125 R10 5.37576 -0.00050 -0.00118 -0.00027 -0.00145 5.37431 R11 2.62743 0.00097 0.00009 -0.00001 0.00008 2.62751 R12 2.03337 0.00000 -0.00010 0.00009 -0.00002 2.03335 R13 5.31448 -0.00096 -0.00018 -0.00007 -0.00025 5.31423 R14 5.37594 -0.00050 -0.00040 -0.00023 -0.00063 5.37532 R15 5.28019 -0.00206 0.00056 -0.00005 0.00051 5.28070 R16 5.41686 -0.00076 0.00052 -0.00021 0.00031 5.41717 R17 2.03006 0.00104 0.00002 -0.00003 -0.00001 2.03005 R18 2.02813 0.00063 0.00000 0.00002 0.00001 2.02815 R19 5.28073 -0.00212 -0.00050 0.00000 -0.00049 5.28023 R20 4.15740 -0.00402 -0.00001 0.00000 -0.00001 4.15739 R21 4.92315 -0.00243 0.00016 -0.00002 0.00015 4.92330 R22 4.78064 -0.00203 -0.00021 -0.00017 -0.00038 4.78026 R23 4.92282 -0.00245 0.00057 0.00010 0.00067 4.92349 R24 5.41595 -0.00077 -0.00035 -0.00001 -0.00036 5.41559 R25 4.77899 -0.00206 0.00017 -0.00001 0.00017 4.77915 R26 2.02939 0.00028 0.00003 -0.00004 -0.00001 2.02938 R27 2.02637 0.00025 -0.00006 0.00007 0.00001 2.02638 R28 2.59118 0.00039 -0.00002 -0.00004 -0.00006 2.59112 R29 2.62753 0.00098 -0.00005 0.00001 -0.00004 2.62749 R30 2.03334 0.00000 -0.00005 0.00005 0.00000 2.03335 R31 2.03008 0.00102 0.00001 -0.00003 -0.00002 2.03006 R32 2.02816 0.00065 -0.00005 0.00005 0.00000 2.02816 A1 2.01305 -0.00004 -0.00011 0.00005 -0.00006 2.01299 A2 2.10240 -0.00006 0.00043 -0.00004 0.00039 2.10279 A3 1.50198 0.00013 -0.00031 -0.00009 -0.00041 1.50157 A4 1.47335 0.00010 0.00046 -0.00003 0.00043 1.47378 A5 2.22030 0.00037 0.00016 -0.00005 0.00010 2.22041 A6 2.09942 -0.00004 -0.00037 0.00004 -0.00033 2.09909 A7 1.38299 0.00020 0.00045 0.00004 0.00049 1.38348 A8 2.04267 0.00037 0.00010 0.00002 0.00011 2.04279 A9 2.14266 0.00002 -0.00008 -0.00004 -0.00012 2.14254 A10 1.43368 -0.00017 0.00012 0.00002 0.00014 1.43382 A11 0.71695 0.00016 -0.00007 0.00001 -0.00006 0.71689 A12 0.80045 0.00024 0.00007 0.00000 0.00007 0.80052 A13 0.81135 0.00026 0.00001 0.00002 0.00003 0.81138 A14 2.13243 -0.00016 -0.00034 -0.00008 -0.00042 2.13201 A15 2.06401 0.00003 0.00038 -0.00001 0.00037 2.06438 A16 1.71570 0.00031 -0.00015 -0.00003 -0.00017 1.71552 A17 1.90230 0.00035 -0.00002 0.00004 0.00002 1.90232 A18 2.05747 0.00003 0.00008 0.00011 0.00019 2.05766 A19 1.69298 -0.00032 -0.00013 0.00002 -0.00011 1.69287 A20 1.88570 -0.00032 -0.00021 0.00002 -0.00019 1.88551 A21 1.89947 0.00007 0.00046 -0.00003 0.00043 1.89991 A22 1.51825 -0.00003 0.00046 -0.00005 0.00040 1.51865 A23 1.89442 0.00006 0.00059 0.00009 0.00068 1.89510 A24 1.51403 -0.00014 0.00064 0.00007 0.00071 1.51474 A25 0.89148 0.00049 -0.00002 0.00000 -0.00003 0.89145 A26 0.99289 0.00045 -0.00004 0.00002 -0.00002 0.99287 A27 0.99993 0.00049 -0.00004 0.00000 -0.00004 0.99989 A28 0.92571 0.00037 -0.00005 0.00000 -0.00004 0.92566 A29 2.09013 -0.00037 0.00010 -0.00002 0.00008 2.09021 A30 2.08460 -0.00008 -0.00030 -0.00002 -0.00033 2.08428 A31 1.44084 0.00017 0.00011 -0.00003 0.00008 1.44092 A32 2.15890 0.00082 0.00023 -0.00003 0.00020 2.15911 A33 2.00536 -0.00026 -0.00013 0.00002 -0.00011 2.00525 A34 2.25124 0.00079 0.00040 0.00007 0.00047 2.25171 A35 1.52106 0.00021 0.00025 0.00009 0.00033 1.52139 A36 1.49400 0.00013 0.00035 0.00004 0.00039 1.49439 A37 1.42612 0.00038 0.00016 -0.00001 0.00015 1.42627 A38 2.08917 0.00103 0.00012 0.00003 0.00014 2.08931 A39 0.81124 0.00066 0.00007 -0.00001 0.00006 0.81130 A40 0.81882 0.00063 0.00005 0.00003 0.00008 0.81890 A41 0.71992 0.00061 -0.00003 0.00003 0.00000 0.71993 A42 0.71686 0.00017 -0.00005 0.00002 -0.00002 0.71683 A43 0.80033 0.00024 0.00010 0.00000 0.00011 0.80044 A44 1.50151 0.00013 -0.00028 -0.00004 -0.00032 1.50119 A45 1.38330 0.00018 0.00054 0.00004 0.00058 1.38388 A46 2.14255 0.00003 -0.00023 -0.00005 -0.00028 2.14227 A47 0.81144 0.00024 -0.00009 0.00003 -0.00007 0.81138 A48 1.47276 0.00011 0.00048 0.00003 0.00051 1.47327 A49 2.04294 0.00036 0.00022 0.00002 0.00024 2.04318 A50 2.21974 0.00037 0.00013 0.00001 0.00015 2.21989 A51 1.43368 -0.00016 0.00001 0.00000 0.00001 1.43369 A52 2.01318 -0.00008 -0.00012 0.00003 -0.00008 2.01310 A53 2.10266 -0.00007 0.00013 0.00000 0.00014 2.10280 A54 2.09916 0.00001 -0.00004 -0.00001 -0.00005 2.09911 A55 0.89154 0.00048 0.00001 0.00000 0.00000 0.89154 A56 0.99329 0.00048 -0.00014 -0.00003 -0.00017 0.99312 A57 1.69277 -0.00029 0.00028 0.00002 0.00030 1.69306 A58 1.89926 0.00007 0.00012 0.00000 0.00011 1.89937 A59 1.00019 0.00047 -0.00013 0.00001 -0.00012 1.00007 A60 0.92635 0.00038 -0.00034 -0.00003 -0.00037 0.92597 A61 1.88577 -0.00031 0.00007 0.00001 0.00008 1.88584 A62 1.51803 -0.00003 0.00006 -0.00003 0.00003 1.51806 A63 1.71566 0.00030 0.00002 0.00000 0.00002 1.71568 A64 1.89413 0.00006 0.00051 0.00003 0.00053 1.89466 A65 1.90267 0.00036 0.00000 0.00001 0.00002 1.90269 A66 1.51369 -0.00014 0.00048 0.00003 0.00051 1.51420 A67 2.13192 -0.00014 0.00008 -0.00003 0.00006 2.13197 A68 2.06430 0.00003 -0.00006 0.00006 0.00000 2.06430 A69 2.05762 0.00002 0.00015 -0.00002 0.00013 2.05775 A70 0.81131 0.00065 -0.00005 -0.00001 -0.00006 0.81124 A71 0.81908 0.00064 -0.00013 0.00000 -0.00013 0.81895 A72 1.44102 0.00015 -0.00025 -0.00001 -0.00027 1.44076 A73 2.25149 0.00079 0.00003 0.00000 0.00004 2.25152 A74 0.72008 0.00060 -0.00009 0.00000 -0.00009 0.71999 A75 2.15918 0.00079 -0.00030 -0.00002 -0.00032 2.15886 A76 1.52122 0.00022 0.00005 0.00003 0.00008 1.52130 A77 1.42703 0.00042 -0.00001 -0.00010 -0.00011 1.42691 A78 1.49402 0.00012 0.00016 -0.00001 0.00015 1.49417 A79 2.09029 0.00104 -0.00012 -0.00010 -0.00022 2.09007 A80 2.09006 -0.00035 0.00017 -0.00003 0.00015 2.09021 A81 2.08413 -0.00018 0.00002 0.00002 0.00004 2.08417 A82 2.00527 -0.00020 -0.00008 0.00005 -0.00003 2.00524 D1 -3.10003 0.00029 -0.00037 -0.00002 -0.00038 -3.10041 D2 -0.22163 -0.00012 0.00020 0.00010 0.00030 -0.22133 D3 -2.25170 -0.00042 -0.00058 0.00001 -0.00057 -2.25227 D4 -1.90959 -0.00017 -0.00071 0.00000 -0.00072 -1.91031 D5 0.44820 0.00070 -0.00022 -0.00016 -0.00038 0.44781 D6 -2.95659 0.00029 0.00035 -0.00005 0.00030 -2.95629 D7 1.29652 -0.00001 -0.00043 -0.00014 -0.00057 1.29596 D8 1.63863 0.00024 -0.00057 -0.00015 -0.00072 1.63792 D9 -1.24166 0.00044 -0.00052 -0.00022 -0.00073 -1.24240 D10 1.63673 0.00002 0.00005 -0.00010 -0.00005 1.63668 D11 -0.39334 -0.00027 -0.00073 -0.00019 -0.00092 -0.39425 D12 -0.05123 -0.00002 -0.00086 -0.00020 -0.00107 -0.05229 D13 -0.85137 0.00060 0.00003 -0.00008 -0.00005 -0.85142 D14 2.02702 0.00019 0.00060 0.00004 0.00063 2.02766 D15 -0.00305 -0.00011 -0.00018 -0.00005 -0.00023 -0.00328 D16 0.33906 0.00015 -0.00032 -0.00007 -0.00038 0.33868 D17 2.55789 -0.00012 0.00085 0.00000 0.00085 2.55874 D18 3.01324 -0.00001 0.00096 0.00002 0.00097 3.01421 D19 2.14469 0.00011 0.00107 0.00005 0.00112 2.14581 D20 -1.99760 0.00001 0.00142 0.00004 0.00146 -1.99614 D21 0.41930 -0.00002 0.00014 0.00005 0.00019 0.41950 D22 0.87465 0.00009 0.00025 0.00007 0.00032 0.87497 D23 0.00610 0.00021 0.00036 0.00011 0.00047 0.00657 D24 2.14700 0.00011 0.00071 0.00009 0.00080 2.14780 D25 3.09885 -0.00010 -0.00052 -0.00013 -0.00064 3.09821 D26 -2.72899 0.00001 -0.00041 -0.00011 -0.00052 -2.72950 D27 2.68565 0.00013 -0.00029 -0.00007 -0.00037 2.68528 D28 -1.45664 0.00003 0.00005 -0.00009 -0.00003 -1.45667 D29 2.08325 -0.00008 -0.00037 -0.00014 -0.00051 2.08275 D30 2.53860 0.00003 -0.00026 -0.00012 -0.00038 2.53822 D31 1.67005 0.00015 -0.00015 -0.00008 -0.00023 1.66982 D32 -2.47224 0.00005 0.00020 -0.00010 0.00010 -2.47214 D33 2.01189 0.00000 0.00077 0.00010 0.00087 2.01276 D34 -3.13911 0.00053 0.00056 0.00011 0.00067 -3.13844 D35 -0.49351 -0.00115 -0.00023 0.00008 -0.00015 -0.49366 D36 0.85759 -0.00040 -0.00002 0.00006 0.00003 0.85762 D37 1.25558 -0.00012 -0.00008 0.00003 -0.00006 1.25553 D38 0.26474 0.00094 -0.00005 0.00001 -0.00004 0.26470 D39 2.91034 -0.00074 -0.00084 -0.00002 -0.00086 2.90948 D40 -2.02175 0.00001 -0.00063 -0.00005 -0.00068 -2.02242 D41 -1.62375 0.00029 -0.00069 -0.00008 -0.00076 -1.62452 D42 2.28325 0.00083 0.00045 0.00003 0.00049 2.28374 D43 -1.35433 -0.00085 -0.00034 0.00000 -0.00034 -1.35467 D44 -0.00323 -0.00010 -0.00013 -0.00002 -0.00015 -0.00338 D45 0.39476 0.00018 -0.00019 -0.00005 -0.00024 0.39452 D46 1.94562 0.00074 0.00041 0.00000 0.00041 1.94603 D47 -1.69196 -0.00094 -0.00038 -0.00003 -0.00042 -1.69237 D48 -0.34086 -0.00019 -0.00017 -0.00006 -0.00023 -0.34109 D49 0.05713 0.00009 -0.00023 -0.00009 -0.00032 0.05681 D50 2.68610 0.00012 -0.00058 -0.00010 -0.00069 2.68542 D51 1.67062 0.00013 -0.00051 -0.00012 -0.00063 1.66999 D52 2.14534 0.00010 0.00048 0.00006 0.00054 2.14588 D53 0.00659 0.00020 0.00026 0.00005 0.00031 0.00690 D54 -1.45617 0.00003 -0.00039 0.00002 -0.00037 -1.45654 D55 -2.47166 0.00004 -0.00031 0.00000 -0.00031 -2.47197 D56 -1.99693 0.00001 0.00068 0.00018 0.00086 -1.99607 D57 2.14751 0.00011 0.00046 0.00017 0.00063 2.14813 D58 3.09912 -0.00011 -0.00079 -0.00012 -0.00092 3.09820 D59 2.08363 -0.00010 -0.00072 -0.00014 -0.00086 2.08277 D60 2.55835 -0.00013 0.00027 0.00004 0.00031 2.55867 D61 0.41961 -0.00003 0.00005 0.00003 0.00008 0.41969 D62 -2.72856 0.00002 -0.00084 -0.00011 -0.00094 -2.72951 D63 2.53914 0.00003 -0.00076 -0.00012 -0.00089 2.53825 D64 3.01386 0.00000 0.00023 0.00006 0.00029 3.01414 D65 0.87511 0.00010 0.00001 0.00004 0.00005 0.87516 D66 0.96773 -0.00015 -0.00050 -0.00014 -0.00064 0.96710 D67 -2.67474 -0.00005 0.00041 0.00010 0.00052 -2.67423 D68 -1.66426 0.00016 0.00038 0.00010 0.00048 -1.66378 D69 0.00615 0.00021 0.00036 0.00011 0.00047 0.00663 D70 -2.13304 0.00026 0.00034 0.00015 0.00049 -2.13254 D71 1.45094 -0.00026 -0.00017 0.00009 -0.00009 1.45086 D72 2.46143 -0.00005 -0.00021 0.00009 -0.00012 2.46130 D73 -2.15135 0.00000 -0.00023 0.00009 -0.00013 -2.15148 D74 1.99265 0.00004 -0.00025 0.00014 -0.00011 1.99254 D75 -3.09391 -0.00012 -0.00002 -0.00002 -0.00005 -3.09395 D76 -2.08343 0.00009 -0.00006 -0.00003 -0.00008 -2.08351 D77 -0.41301 0.00014 -0.00007 -0.00002 -0.00009 -0.41310 D78 -2.55220 0.00019 -0.00010 0.00003 -0.00007 -2.55227 D79 2.73665 -0.00008 -0.00005 -0.00005 -0.00011 2.73655 D80 -2.53605 0.00013 -0.00009 -0.00005 -0.00014 -2.53619 D81 -0.86564 0.00018 -0.00010 -0.00005 -0.00015 -0.86579 D82 -3.00483 0.00022 -0.00013 0.00000 -0.00013 -3.00496 D83 -0.41274 0.00013 -0.00011 -0.00006 -0.00017 -0.41291 D84 -0.86525 0.00016 -0.00026 -0.00009 -0.00035 -0.86559 D85 0.00665 0.00020 0.00026 0.00005 0.00031 0.00696 D86 -2.15103 -0.00001 0.00012 -0.00003 0.00009 -2.15095 D87 -2.55178 0.00019 -0.00049 -0.00003 -0.00052 -2.55230 D88 -3.00428 0.00022 -0.00063 -0.00006 -0.00069 -3.00498 D89 -2.13239 0.00026 -0.00011 0.00008 -0.00003 -2.13242 D90 1.99311 0.00005 -0.00026 -0.00001 -0.00026 1.99285 D91 -3.09352 -0.00012 -0.00029 -0.00008 -0.00037 -3.09389 D92 2.73716 -0.00009 -0.00044 -0.00011 -0.00055 2.73662 D93 -2.67412 -0.00005 0.00008 0.00003 0.00011 -2.67401 D94 1.45138 -0.00026 -0.00006 -0.00006 -0.00012 1.45126 D95 -2.08309 0.00011 -0.00040 -0.00005 -0.00045 -2.08354 D96 -2.53560 0.00014 -0.00054 -0.00008 -0.00062 -2.53622 D97 -1.66370 0.00018 -0.00002 0.00006 0.00004 -1.66366 D98 2.46180 -0.00003 -0.00016 -0.00002 -0.00019 2.46161 D99 2.02137 0.00015 -0.00005 -0.00003 -0.00008 2.02129 D100 0.93828 -0.00059 0.00001 0.00000 0.00001 0.93829 D101 -0.39353 -0.00027 -0.00081 -0.00014 -0.00095 -0.39448 D102 -0.05161 -0.00004 -0.00077 -0.00014 -0.00090 -0.05252 D103 -1.24180 0.00042 -0.00099 -0.00014 -0.00114 -1.24294 D104 1.63628 0.00001 -0.00021 -0.00007 -0.00028 1.63599 D105 -0.00329 -0.00010 -0.00013 -0.00002 -0.00015 -0.00345 D106 0.33863 0.00014 -0.00009 -0.00003 -0.00011 0.33852 D107 -0.85156 0.00059 -0.00032 -0.00003 -0.00035 -0.85191 D108 2.02652 0.00019 0.00047 0.00004 0.00051 2.02703 D109 -2.25135 -0.00042 -0.00034 -0.00004 -0.00038 -2.25173 D110 -1.90943 -0.00018 -0.00029 -0.00005 -0.00034 -1.90977 D111 -3.09962 0.00027 -0.00052 -0.00005 -0.00057 -3.10019 D112 -0.22154 -0.00013 0.00027 0.00002 0.00028 -0.22126 D113 1.29648 0.00000 -0.00025 -0.00012 -0.00037 1.29611 D114 1.63840 0.00024 -0.00020 -0.00013 -0.00033 1.63807 D115 0.44821 0.00069 -0.00043 -0.00013 -0.00056 0.44765 D116 -2.95690 0.00028 0.00036 -0.00006 0.00029 -2.95660 D117 -0.00299 -0.00010 -0.00018 -0.00005 -0.00023 -0.00322 D118 0.39501 0.00016 -0.00024 -0.00007 -0.00031 0.39470 D119 2.28389 0.00082 -0.00024 -0.00007 -0.00031 2.28357 D120 -1.35516 -0.00083 -0.00002 0.00006 0.00004 -1.35512 D121 -0.34046 -0.00021 -0.00039 -0.00009 -0.00047 -0.34093 D122 0.05754 0.00006 -0.00045 -0.00010 -0.00055 0.05699 D123 1.94642 0.00072 -0.00046 -0.00010 -0.00055 1.94586 D124 -1.69263 -0.00093 -0.00024 0.00003 -0.00020 -1.69283 D125 0.85787 -0.00041 0.00020 0.00003 0.00023 0.85809 D126 1.25586 -0.00014 0.00014 0.00001 0.00015 1.25601 D127 -3.13844 0.00052 0.00013 0.00002 0.00015 -3.13830 D128 -0.49431 -0.00113 0.00035 0.00015 0.00050 -0.49381 D129 -2.02117 0.00000 -0.00056 -0.00005 -0.00061 -2.02178 D130 -1.62317 0.00026 -0.00062 -0.00007 -0.00068 -1.62386 D131 0.26571 0.00093 -0.00062 -0.00006 -0.00069 0.26502 D132 2.90984 -0.00073 -0.00040 0.00007 -0.00034 2.90951 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001766 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-2.146100D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0723 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.3712 -DE/DX = 0.0004 ! ! R4 R(1,9) 2.2507 -DE/DX = -0.0012 ! ! R5 R(1,10) 2.6318 -DE/DX = -0.0006 ! ! R6 R(1,11) 2.5303 -DE/DX = -0.0005 ! ! R7 R(1,12) 2.8123 -DE/DX = -0.0009 ! ! R8 R(2,9) 2.6323 -DE/DX = -0.0006 ! ! R9 R(3,9) 2.53 -DE/DX = -0.0005 ! ! R10 R(3,12) 2.8447 -DE/DX = -0.0005 ! ! R11 R(4,5) 1.3904 -DE/DX = 0.001 ! ! R12 R(4,6) 1.076 -DE/DX = 0.0 ! ! R13 R(4,9) 2.8123 -DE/DX = -0.001 ! ! R14 R(4,11) 2.8448 -DE/DX = -0.0005 ! ! R15 R(4,13) 2.7942 -DE/DX = -0.0021 ! ! R16 R(4,16) 2.8665 -DE/DX = -0.0008 ! ! R17 R(5,7) 1.0743 -DE/DX = 0.001 ! ! R18 R(5,8) 1.0732 -DE/DX = 0.0006 ! ! R19 R(5,12) 2.7944 -DE/DX = -0.0021 ! ! R20 R(5,13) 2.2 -DE/DX = -0.004 ! ! R21 R(5,15) 2.6052 -DE/DX = -0.0024 ! ! R22 R(5,16) 2.5298 -DE/DX = -0.002 ! ! R23 R(7,13) 2.605 -DE/DX = -0.0024 ! ! R24 R(8,12) 2.866 -DE/DX = -0.0008 ! ! R25 R(8,13) 2.5289 -DE/DX = -0.0021 ! ! R26 R(9,10) 1.0739 -DE/DX = 0.0003 ! ! R27 R(9,11) 1.0723 -DE/DX = 0.0002 ! ! R28 R(9,12) 1.3712 -DE/DX = 0.0004 ! ! R29 R(12,13) 1.3904 -DE/DX = 0.001 ! ! R30 R(12,14) 1.076 -DE/DX = 0.0 ! ! R31 R(13,15) 1.0743 -DE/DX = 0.001 ! ! R32 R(13,16) 1.0733 -DE/DX = 0.0007 ! ! A1 A(2,1,3) 115.3393 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.4588 -DE/DX = -0.0001 ! ! A3 A(2,1,10) 86.057 -DE/DX = 0.0001 ! ! A4 A(2,1,11) 84.4166 -DE/DX = 0.0001 ! ! A5 A(2,1,12) 127.214 -DE/DX = 0.0004 ! ! A6 A(3,1,4) 120.2879 -DE/DX = 0.0 ! ! A7 A(3,1,10) 79.2395 -DE/DX = 0.0002 ! ! A8 A(3,1,11) 117.0365 -DE/DX = 0.0004 ! ! A9 A(4,1,10) 122.7655 -DE/DX = 0.0 ! ! A10 A(4,1,12) 82.1439 -DE/DX = -0.0002 ! ! A11 A(10,1,11) 41.0779 -DE/DX = 0.0002 ! ! A12 A(10,1,12) 45.8625 -DE/DX = 0.0002 ! ! A13 A(11,1,12) 46.487 -DE/DX = 0.0003 ! ! A14 A(1,4,5) 122.1791 -DE/DX = -0.0002 ! ! A15 A(1,4,6) 118.2592 -DE/DX = 0.0 ! ! A16 A(1,4,13) 98.3022 -DE/DX = 0.0003 ! ! A17 A(1,4,16) 108.9937 -DE/DX = 0.0003 ! ! A18 A(5,4,6) 117.8843 -DE/DX = 0.0 ! ! A19 A(5,4,9) 97.0006 -DE/DX = -0.0003 ! ! A20 A(5,4,11) 108.0428 -DE/DX = -0.0003 ! ! A21 A(6,4,9) 108.8318 -DE/DX = 0.0001 ! ! A22 A(6,4,11) 86.9893 -DE/DX = 0.0 ! ! A23 A(6,4,13) 108.5423 -DE/DX = 0.0001 ! ! A24 A(6,4,16) 86.7474 -DE/DX = -0.0001 ! ! A25 A(9,4,13) 51.0779 -DE/DX = 0.0005 ! ! A26 A(9,4,16) 56.8884 -DE/DX = 0.0005 ! ! A27 A(11,4,13) 57.2915 -DE/DX = 0.0005 ! ! A28 A(11,4,16) 53.039 -DE/DX = 0.0004 ! ! A29 A(4,5,7) 119.7558 -DE/DX = -0.0004 ! ! A30 A(4,5,8) 119.4389 -DE/DX = -0.0001 ! ! A31 A(4,5,12) 82.5542 -DE/DX = 0.0002 ! ! A32 A(4,5,15) 123.6961 -DE/DX = 0.0008 ! ! A33 A(7,5,8) 114.8988 -DE/DX = -0.0003 ! ! A34 A(7,5,12) 128.9864 -DE/DX = 0.0008 ! ! A35 A(7,5,15) 87.1503 -DE/DX = 0.0002 ! ! A36 A(7,5,16) 85.6 -DE/DX = 0.0001 ! ! A37 A(8,5,15) 81.7105 -DE/DX = 0.0004 ! ! A38 A(8,5,16) 119.7005 -DE/DX = 0.001 ! ! A39 A(12,5,15) 46.4804 -DE/DX = 0.0007 ! ! A40 A(12,5,16) 46.915 -DE/DX = 0.0006 ! ! A41 A(15,5,16) 41.2486 -DE/DX = 0.0006 ! ! A42 A(2,9,3) 41.073 -DE/DX = 0.0002 ! ! A43 A(2,9,4) 45.8555 -DE/DX = 0.0002 ! ! A44 A(2,9,10) 86.0302 -DE/DX = 0.0001 ! ! A45 A(2,9,11) 79.2572 -DE/DX = 0.0002 ! ! A46 A(2,9,12) 122.7589 -DE/DX = 0.0 ! ! A47 A(3,9,4) 46.4921 -DE/DX = 0.0002 ! ! A48 A(3,9,10) 84.3828 -DE/DX = 0.0001 ! ! A49 A(3,9,11) 117.0516 -DE/DX = 0.0004 ! ! A50 A(4,9,10) 127.1819 -DE/DX = 0.0004 ! ! A51 A(4,9,12) 82.1441 -DE/DX = -0.0002 ! ! A52 A(10,9,11) 115.3469 -DE/DX = -0.0001 ! ! A53 A(10,9,12) 120.4736 -DE/DX = -0.0001 ! ! A54 A(11,9,12) 120.2727 -DE/DX = 0.0 ! ! A55 A(1,12,5) 51.0817 -DE/DX = 0.0005 ! ! A56 A(1,12,8) 56.9113 -DE/DX = 0.0005 ! ! A57 A(1,12,13) 96.9884 -DE/DX = -0.0003 ! ! A58 A(1,12,14) 108.8196 -DE/DX = 0.0001 ! ! A59 A(3,12,5) 57.3069 -DE/DX = 0.0005 ! ! A60 A(3,12,8) 53.0758 -DE/DX = 0.0004 ! ! A61 A(3,12,13) 108.0465 -DE/DX = -0.0003 ! ! A62 A(3,12,14) 86.9766 -DE/DX = 0.0 ! ! A63 A(5,12,9) 98.2999 -DE/DX = 0.0003 ! ! A64 A(5,12,14) 108.5255 -DE/DX = 0.0001 ! ! A65 A(8,12,9) 109.0149 -DE/DX = 0.0004 ! ! A66 A(8,12,14) 86.7283 -DE/DX = -0.0001 ! ! A67 A(9,12,13) 122.1498 -DE/DX = -0.0001 ! ! A68 A(9,12,14) 118.2755 -DE/DX = 0.0 ! ! A69 A(13,12,14) 117.8928 -DE/DX = 0.0 ! ! A70 A(4,13,7) 46.4845 -DE/DX = 0.0007 ! ! A71 A(4,13,8) 46.9298 -DE/DX = 0.0006 ! ! A72 A(4,13,12) 82.5645 -DE/DX = 0.0002 ! ! A73 A(4,13,15) 129.0008 -DE/DX = 0.0008 ! ! A74 A(7,13,8) 41.2577 -DE/DX = 0.0006 ! ! A75 A(7,13,12) 123.7117 -DE/DX = 0.0008 ! ! A76 A(7,13,15) 87.1594 -DE/DX = 0.0002 ! ! A77 A(7,13,16) 81.7625 -DE/DX = 0.0004 ! ! A78 A(8,13,15) 85.601 -DE/DX = 0.0001 ! ! A79 A(8,13,16) 119.7649 -DE/DX = 0.001 ! ! A80 A(12,13,15) 119.7516 -DE/DX = -0.0003 ! ! A81 A(12,13,16) 119.4118 -DE/DX = -0.0002 ! ! A82 A(15,13,16) 114.8933 -DE/DX = -0.0002 ! ! D1 D(2,1,4,5) -177.6185 -DE/DX = 0.0003 ! ! D2 D(2,1,4,6) -12.6985 -DE/DX = -0.0001 ! ! D3 D(2,1,4,13) -129.0129 -DE/DX = -0.0004 ! ! D4 D(2,1,4,16) -109.4114 -DE/DX = -0.0002 ! ! D5 D(3,1,4,5) 25.6798 -DE/DX = 0.0007 ! ! D6 D(3,1,4,6) -169.4003 -DE/DX = 0.0003 ! ! D7 D(3,1,4,13) 74.2853 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 93.8868 -DE/DX = 0.0002 ! ! D9 D(10,1,4,5) -71.142 -DE/DX = 0.0004 ! ! D10 D(10,1,4,6) 93.7779 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) -22.5365 -DE/DX = -0.0003 ! ! D12 D(10,1,4,16) -2.935 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -48.7801 -DE/DX = 0.0006 ! ! D14 D(12,1,4,6) 116.1399 -DE/DX = 0.0002 ! ! D15 D(12,1,4,13) -0.1745 -DE/DX = -0.0001 ! ! D16 D(12,1,4,16) 19.427 -DE/DX = 0.0001 ! ! D17 D(2,1,12,5) 146.5564 -DE/DX = -0.0001 ! ! D18 D(2,1,12,8) 172.6459 -DE/DX = 0.0 ! ! D19 D(2,1,12,13) 122.8816 -DE/DX = 0.0001 ! ! D20 D(2,1,12,14) -114.454 -DE/DX = 0.0 ! ! D21 D(4,1,12,5) 24.0244 -DE/DX = 0.0 ! ! D22 D(4,1,12,8) 50.1139 -DE/DX = 0.0001 ! ! D23 D(4,1,12,13) 0.3496 -DE/DX = 0.0002 ! ! D24 D(4,1,12,14) 123.0139 -DE/DX = 0.0001 ! ! D25 D(10,1,12,5) 177.5512 -DE/DX = -0.0001 ! ! D26 D(10,1,12,8) -156.3593 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) 153.8764 -DE/DX = 0.0001 ! ! D28 D(10,1,12,14) -83.4593 -DE/DX = 0.0 ! ! D29 D(11,1,12,5) 119.3616 -DE/DX = -0.0001 ! ! D30 D(11,1,12,8) 145.4511 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) 95.6868 -DE/DX = 0.0002 ! ! D32 D(11,1,12,14) -141.6489 -DE/DX = 0.0001 ! ! D33 D(1,3,9,12) 115.273 -DE/DX = 0.0 ! ! D34 D(1,4,5,7) -179.8579 -DE/DX = 0.0005 ! ! D35 D(1,4,5,8) -28.2758 -DE/DX = -0.0012 ! ! D36 D(1,4,5,12) 49.1362 -DE/DX = -0.0004 ! ! D37 D(1,4,5,15) 71.9396 -DE/DX = -0.0001 ! ! D38 D(6,4,5,7) 15.1684 -DE/DX = 0.0009 ! ! D39 D(6,4,5,8) 166.7505 -DE/DX = -0.0007 ! ! D40 D(6,4,5,12) -115.8375 -DE/DX = 0.0 ! ! D41 D(6,4,5,15) -93.0341 -DE/DX = 0.0003 ! ! D42 D(9,4,5,7) 130.8207 -DE/DX = 0.0008 ! ! D43 D(9,4,5,8) -77.5972 -DE/DX = -0.0009 ! ! D44 D(9,4,5,12) -0.1852 -DE/DX = -0.0001 ! ! D45 D(9,4,5,15) 22.6182 -DE/DX = 0.0002 ! ! D46 D(11,4,5,7) 111.4759 -DE/DX = 0.0007 ! ! D47 D(11,4,5,8) -96.942 -DE/DX = -0.0009 ! ! D48 D(11,4,5,12) -19.53 -DE/DX = -0.0002 ! ! D49 D(11,4,5,15) 3.2734 -DE/DX = 0.0001 ! ! D50 D(5,4,9,2) 153.9024 -DE/DX = 0.0001 ! ! D51 D(5,4,9,3) 95.7194 -DE/DX = 0.0001 ! ! D52 D(5,4,9,10) 122.919 -DE/DX = 0.0001 ! ! D53 D(5,4,9,12) 0.3778 -DE/DX = 0.0002 ! ! D54 D(6,4,9,2) -83.4324 -DE/DX = 0.0 ! ! D55 D(6,4,9,3) -141.6154 -DE/DX = 0.0 ! ! D56 D(6,4,9,10) -114.4158 -DE/DX = 0.0 ! ! D57 D(6,4,9,12) 123.0431 -DE/DX = 0.0001 ! ! D58 D(13,4,9,2) 177.5663 -DE/DX = -0.0001 ! ! D59 D(13,4,9,3) 119.3833 -DE/DX = -0.0001 ! ! D60 D(13,4,9,10) 146.5829 -DE/DX = -0.0001 ! ! D61 D(13,4,9,12) 24.0418 -DE/DX = 0.0 ! ! D62 D(16,4,9,2) -156.3352 -DE/DX = 0.0 ! ! D63 D(16,4,9,3) 145.4817 -DE/DX = 0.0 ! ! D64 D(16,4,9,10) 172.6814 -DE/DX = 0.0 ! ! D65 D(16,4,9,12) 50.1402 -DE/DX = 0.0001 ! ! D66 D(9,4,11,1) 55.4471 -DE/DX = -0.0002 ! ! D67 D(1,4,13,7) -153.2514 -DE/DX = 0.0 ! ! D68 D(1,4,13,8) -95.3551 -DE/DX = 0.0002 ! ! D69 D(1,4,13,12) 0.3526 -DE/DX = 0.0002 ! ! D70 D(1,4,13,15) -122.214 -DE/DX = 0.0003 ! ! D71 D(6,4,13,7) 83.133 -DE/DX = -0.0003 ! ! D72 D(6,4,13,8) 141.0293 -DE/DX = -0.0001 ! ! D73 D(6,4,13,12) -123.263 -DE/DX = 0.0 ! ! D74 D(6,4,13,15) 114.1704 -DE/DX = 0.0 ! ! D75 D(9,4,13,7) -177.2679 -DE/DX = -0.0001 ! ! D76 D(9,4,13,8) -119.3716 -DE/DX = 0.0001 ! ! D77 D(9,4,13,12) -23.6639 -DE/DX = 0.0001 ! ! D78 D(9,4,13,15) -146.2305 -DE/DX = 0.0002 ! ! D79 D(11,4,13,7) 156.7986 -DE/DX = -0.0001 ! ! D80 D(11,4,13,8) -145.305 -DE/DX = 0.0001 ! ! D81 D(11,4,13,12) -49.5973 -DE/DX = 0.0002 ! ! D82 D(11,4,13,15) -172.1639 -DE/DX = 0.0002 ! ! D83 D(4,5,12,1) -23.6483 -DE/DX = 0.0001 ! ! D84 D(4,5,12,3) -49.5749 -DE/DX = 0.0002 ! ! D85 D(4,5,12,9) 0.3811 -DE/DX = 0.0002 ! ! D86 D(4,5,12,14) -123.2452 -DE/DX = 0.0 ! ! D87 D(7,5,12,1) -146.2062 -DE/DX = 0.0002 ! ! D88 D(7,5,12,3) -172.1328 -DE/DX = 0.0002 ! ! D89 D(7,5,12,9) -122.1769 -DE/DX = 0.0003 ! ! D90 D(7,5,12,14) 114.1969 -DE/DX = 0.0001 ! ! D91 D(15,5,12,1) -177.2454 -DE/DX = -0.0001 ! ! D92 D(15,5,12,3) 156.828 -DE/DX = -0.0001 ! ! D93 D(15,5,12,9) -153.216 -DE/DX = -0.0001 ! ! D94 D(15,5,12,14) 83.1577 -DE/DX = -0.0003 ! ! D95 D(16,5,12,1) -119.3525 -DE/DX = 0.0001 ! ! D96 D(16,5,12,3) -145.2791 -DE/DX = 0.0001 ! ! D97 D(16,5,12,9) -95.3231 -DE/DX = 0.0002 ! ! D98 D(16,5,12,14) 141.0507 -DE/DX = 0.0 ! ! D99 D(13,5,16,4) 115.8158 -DE/DX = 0.0002 ! ! D100 D(5,8,12,13) 53.7594 -DE/DX = -0.0006 ! ! D101 D(2,9,12,5) -22.5478 -DE/DX = -0.0003 ! ! D102 D(2,9,12,8) -2.9572 -DE/DX = 0.0 ! ! D103 D(2,9,12,13) -71.1499 -DE/DX = 0.0004 ! ! D104 D(2,9,12,14) 93.7517 -DE/DX = 0.0 ! ! D105 D(4,9,12,5) -0.1886 -DE/DX = -0.0001 ! ! D106 D(4,9,12,8) 19.402 -DE/DX = 0.0001 ! ! D107 D(4,9,12,13) -48.7907 -DE/DX = 0.0006 ! ! D108 D(4,9,12,14) 116.1109 -DE/DX = 0.0002 ! ! D109 D(10,9,12,5) -128.993 -DE/DX = -0.0004 ! ! D110 D(10,9,12,8) -109.4025 -DE/DX = -0.0002 ! ! D111 D(10,9,12,13) -177.5952 -DE/DX = 0.0003 ! ! D112 D(10,9,12,14) -12.6936 -DE/DX = -0.0001 ! ! D113 D(11,9,12,5) 74.2828 -DE/DX = 0.0 ! ! D114 D(11,9,12,8) 93.8734 -DE/DX = 0.0002 ! ! D115 D(11,9,12,13) 25.6807 -DE/DX = 0.0007 ! ! D116 D(11,9,12,14) -169.4177 -DE/DX = 0.0003 ! ! D117 D(1,12,13,4) -0.1714 -DE/DX = -0.0001 ! ! D118 D(1,12,13,7) 22.6321 -DE/DX = 0.0002 ! ! D119 D(1,12,13,15) 130.857 -DE/DX = 0.0008 ! ! D120 D(1,12,13,16) -77.6451 -DE/DX = -0.0008 ! ! D121 D(3,12,13,4) -19.5068 -DE/DX = -0.0002 ! ! D122 D(3,12,13,7) 3.2967 -DE/DX = 0.0001 ! ! D123 D(3,12,13,15) 111.5216 -DE/DX = 0.0007 ! ! D124 D(3,12,13,16) -96.9805 -DE/DX = -0.0009 ! ! D125 D(9,12,13,4) 49.1521 -DE/DX = -0.0004 ! ! D126 D(9,12,13,7) 71.9556 -DE/DX = -0.0001 ! ! D127 D(9,12,13,15) -179.8195 -DE/DX = 0.0005 ! ! D128 D(9,12,13,16) -28.3216 -DE/DX = -0.0011 ! ! D129 D(14,12,13,4) -115.8045 -DE/DX = 0.0 ! ! D130 D(14,12,13,7) -93.001 -DE/DX = 0.0003 ! ! D131 D(14,12,13,15) 15.2239 -DE/DX = 0.0009 ! ! D132 D(14,12,13,16) 166.7218 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590985 -0.033257 -1.295423 2 1 0 1.141758 -0.160351 -2.208552 3 1 0 -0.409252 -0.419617 -1.305227 4 6 0 0.947304 0.940869 -0.398607 5 6 0 0.290363 1.105558 0.815664 6 1 0 1.898374 1.427654 -0.526306 7 1 0 0.600571 1.883467 1.488471 8 1 0 -0.740359 0.818862 0.900906 9 6 0 1.367737 -1.831808 -0.187566 10 1 0 1.048080 -2.591010 -0.876557 11 1 0 2.385282 -1.511665 -0.296912 12 6 0 0.710199 -1.650873 1.002005 13 6 0 1.063193 -0.647354 1.897350 14 1 0 -0.242077 -2.133408 1.136564 15 1 0 0.523346 -0.542148 2.820149 16 1 0 2.077972 -0.299047 1.925377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073922 0.000000 3 H 1.072307 1.813518 0.000000 4 C 1.371191 2.127534 2.124412 0.000000 5 C 2.417428 3.387223 2.704403 1.390376 0.000000 6 H 2.105961 2.433965 3.056839 1.076012 2.119039 7 H 3.379939 4.258880 3.758814 2.137704 1.074263 8 H 2.706002 3.764300 2.551565 2.133501 1.073242 9 C 2.250662 2.632342 2.530048 2.812302 3.285624 10 H 2.631821 2.773281 2.650004 3.565495 4.135500 11 H 2.530260 2.650805 3.165231 2.844827 3.532189 12 C 2.812308 3.565891 2.844729 2.955514 2.794441 13 C 3.285407 4.135430 3.532203 2.794154 2.200002 14 H 3.319516 4.122833 2.987870 3.636283 3.298086 15 H 4.147466 5.080948 4.231250 3.569239 2.605221 16 H 3.557433 4.240885 4.078924 2.866479 2.529807 6 7 8 9 10 6 H 0.000000 7 H 2.439546 0.000000 8 H 3.061123 1.810169 0.000000 9 C 3.319702 4.147399 3.557372 0.000000 10 H 4.122540 5.080804 4.240886 1.073907 0.000000 11 H 2.988193 4.230804 4.078695 1.072309 1.813583 12 C 3.636596 3.569346 2.865996 1.371194 2.127679 13 C 3.298074 2.605044 2.528931 2.417137 3.387121 14 H 4.475246 4.119367 3.003285 2.106130 2.434453 15 H 4.119415 2.768201 2.670729 3.379729 4.258969 16 H 3.004081 2.671510 3.200351 2.705239 3.763589 11 12 13 14 15 11 H 0.000000 12 C 2.124257 0.000000 13 C 2.703653 1.390431 0.000000 14 H 3.056866 1.075999 2.119170 0.000000 15 H 3.758036 2.137716 1.074272 2.439762 0.000000 16 H 2.550186 2.133273 1.073256 3.061002 1.810132 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 1.096511 1.206525 0.252434 2 1 0 1.368325 2.129150 -0.225258 3 1 0 0.896826 1.275483 1.303725 4 6 0 1.445286 0.004614 -0.307860 5 6 0 1.070482 -1.210762 0.253859 6 1 0 1.805571 0.000607 -1.321754 7 1 0 1.367166 -2.129721 -0.216817 8 1 0 0.913398 -1.276009 1.313536 9 6 0 -1.096774 1.206240 -0.252522 10 1 0 -1.368165 2.129076 0.224969 11 1 0 -0.897333 1.274690 -1.303894 12 6 0 -1.445324 0.004424 0.308122 13 6 0 -1.070122 -1.210750 -0.253907 14 1 0 -1.805190 0.000283 1.322151 15 1 0 -1.366932 -2.129884 0.216367 16 1 0 -0.914022 -1.275423 -1.313779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5565498 3.6128847 2.3090557 ********************************************************************** 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 -- -11.17222 -11.17150 -11.16819 -11.16744 -11.15339 Alpha occ. eigenvalues -- -11.15337 -1.08822 -1.04033 -0.93838 -0.88036 Alpha occ. eigenvalues -- -0.75742 -0.74716 -0.65290 -0.63758 -0.60294 Alpha occ. eigenvalues -- -0.57967 -0.52970 -0.51379 -0.50343 -0.49528 Alpha occ. eigenvalues -- -0.47902 -0.30582 -0.29664 Alpha virt. eigenvalues -- 0.15253 0.17209 0.28200 0.28795 0.31368 Alpha virt. eigenvalues -- 0.31725 0.32702 0.32972 0.37669 0.38202 Alpha virt. eigenvalues -- 0.38726 0.38771 0.41713 0.53977 0.54002 Alpha virt. eigenvalues -- 0.58345 0.58783 0.87342 0.87907 0.88709 Alpha virt. eigenvalues -- 0.93186 0.98316 0.99946 1.05884 1.07069 Alpha virt. eigenvalues -- 1.07149 1.08153 1.11425 1.13376 1.17934 Alpha virt. eigenvalues -- 1.23970 1.30044 1.30427 1.31683 1.33978 Alpha virt. eigenvalues -- 1.34795 1.38076 1.40344 1.40940 1.43299 Alpha virt. eigenvalues -- 1.46186 1.51298 1.60677 1.64316 1.66022 Alpha virt. eigenvalues -- 1.75655 1.85420 1.96801 2.22441 2.25825 Alpha virt. eigenvalues -- 2.64523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.296560 0.390690 0.398276 0.457085 -0.104946 -0.041152 2 H 0.390690 0.469655 -0.023435 -0.046814 0.002986 -0.002124 3 H 0.398276 -0.023435 0.467259 -0.051994 0.000459 0.002199 4 C 0.457085 -0.046814 -0.051994 5.269512 0.425106 0.405651 5 C -0.104946 0.002986 0.000459 0.425106 5.296561 -0.040348 6 H -0.041152 -0.002124 0.002199 0.405651 -0.040348 0.463657 7 H 0.003056 -0.000057 -0.000012 -0.045832 0.389113 -0.002105 8 H 0.000707 -0.000014 0.001802 -0.051592 0.395831 0.002169 9 C 0.074475 -0.004998 -0.010155 -0.032414 -0.016357 0.000069 10 H -0.005011 -0.000051 -0.000231 0.000432 0.000106 -0.000006 11 H -0.010147 -0.000230 0.000471 -0.003606 0.000292 0.000256 12 C -0.032425 0.000433 -0.003607 -0.036393 -0.035654 0.000026 13 C -0.016365 0.000106 0.000292 -0.035669 0.118585 0.000189 14 H 0.000068 -0.000006 0.000257 0.000025 0.000189 0.000003 15 H 0.000122 0.000000 -0.000005 0.000494 -0.007256 -0.000007 16 H 0.000308 -0.000004 0.000003 -0.003221 -0.011547 0.000243 7 8 9 10 11 12 1 C 0.003056 0.000707 0.074475 -0.005011 -0.010147 -0.032425 2 H -0.000057 -0.000014 -0.004998 -0.000051 -0.000230 0.000433 3 H -0.000012 0.001802 -0.010155 -0.000231 0.000471 -0.003607 4 C -0.045832 -0.051592 -0.032414 0.000432 -0.003606 -0.036393 5 C 0.389113 0.395831 -0.016357 0.000106 0.000292 -0.035654 6 H -0.002105 0.002169 0.000069 -0.000006 0.000256 0.000026 7 H 0.472315 -0.023690 0.000122 0.000000 -0.000005 0.000494 8 H -0.023690 0.471138 0.000308 -0.000004 0.000003 -0.003225 9 C 0.000122 0.000308 5.296569 0.390681 0.398283 0.457085 10 H 0.000000 -0.000004 0.390681 0.469605 -0.023424 -0.046788 11 H -0.000005 0.000003 0.398283 -0.023424 0.467251 -0.052020 12 C 0.000494 -0.003225 0.457085 -0.046788 -0.052020 5.269647 13 C -0.007245 -0.011573 -0.105062 0.002988 0.000455 0.425100 14 H -0.000007 0.000244 -0.041127 -0.002119 0.002198 0.405640 15 H -0.000004 -0.000190 0.003061 -0.000057 -0.000012 -0.045826 16 H -0.000190 0.000487 0.000700 -0.000014 0.001807 -0.051633 13 14 15 16 1 C -0.016365 0.000068 0.000122 0.000308 2 H 0.000106 -0.000006 0.000000 -0.000004 3 H 0.000292 0.000257 -0.000005 0.000003 4 C -0.035669 0.000025 0.000494 -0.003221 5 C 0.118585 0.000189 -0.007256 -0.011547 6 H 0.000189 0.000003 -0.000007 0.000243 7 H -0.007245 -0.000007 -0.000004 -0.000190 8 H -0.011573 0.000244 -0.000190 0.000487 9 C -0.105062 -0.041127 0.003061 0.000700 10 H 0.002988 -0.002119 -0.000057 -0.000014 11 H 0.000455 0.002198 -0.000012 0.001807 12 C 0.425100 0.405640 -0.045826 -0.051633 13 C 5.296658 -0.040331 0.389104 0.395829 14 H -0.040331 0.463634 -0.002106 0.002171 15 H 0.389104 -0.002106 0.472379 -0.023700 16 H 0.395829 0.002171 -0.023700 0.471224 Mulliken atomic charges: 1 1 C -0.411301 2 H 0.213865 3 H 0.218423 4 C -0.250771 5 C -0.413119 6 H 0.211279 7 H 0.214046 8 H 0.217600 9 C -0.411239 10 H 0.213894 11 H 0.218427 12 C -0.250853 13 C -0.413061 14 H 0.211267 15 H 0.214005 16 H 0.217538 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020987 4 C -0.039492 5 C 0.018527 9 C 0.021083 12 C -0.039586 13 C 0.018481 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 598.5818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0009 Z= -0.0002 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9121 YY= -35.6305 ZZ= -36.5808 XY= 0.0001 XZ= -1.8981 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2043 YY= 3.0774 ZZ= 2.1270 XY= 0.0001 XZ= -1.8981 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0036 YYY= 0.4114 ZZZ= 0.0001 XYY= 0.0004 XXY= -0.4535 XXZ= -0.0053 XZZ= -0.0032 YZZ= 0.0364 YYZ= 0.0014 XYZ= -0.1034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.7018 YYYY= -307.9352 ZZZZ= -87.1536 XXXY= 0.0030 XXXZ= -13.6666 YYYX= 0.0003 YYYZ= 0.0020 ZZZX= -2.6011 ZZZY= -0.0006 XXYY= -117.2031 XXZZ= -79.5784 YYZZ= -68.7747 XXYZ= 0.0011 YYXZ= -4.1515 ZZXY= 0.0014 N-N= 2.271293038570D+02 E-N=-9.925197238106D+02 KE= 2.311018131657D+02 1|1|UNPC-CHWS-LAP80|FOpt|RHF|3-21G|C6H10|NHT10|30-Oct-2012|0||# opt=mo dredundant hf/3-21g geom=connectivity||chair freeze||0,1|C,0.590984542 9,-0.033256815,-1.2954234466|H,1.1417579213,-0.1603514435,-2.208552475 2|H,-0.409252001,-0.4196167925,-1.3052267566|C,0.9473042593,0.94086883 67,-0.3986068009|C,0.2903634879,1.1055578149,0.815663521|H,1.898374276 6,1.4276542426,-0.5263058256|H,0.6005714571,1.883467208,1.4884708833|H ,-0.7403590017,0.8188622322,0.9009056962|C,1.3677368128,-1.8318084573, -0.1875657297|H,1.0480801572,-2.5910095732,-0.8765573872|H,2.385281751 7,-1.5116646714,-0.2969123436|C,0.7101987272,-1.6508734416,1.002005155 3|C,1.0631928345,-0.6473537115,1.8973499183|H,-0.242077151,-2.13340796 43,1.1365635799|H,0.5233455456,-0.5421478908,2.8201485141|H,2.07797156 96,-0.2990470434,1.9253768673||Version=EM64W-G09RevC.01|State=1-A|HF=- 231.6143792|RMSD=9.766e-009|RMSF=4.151e-003|Dipole=0.0001299,-0.000212 6,-0.0002752|Quadrupole=1.1491516,-1.8663652,0.7172136,1.7184721,-1.11 54318,2.5472003|PG=C01 [X(C6H10)]||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 22:44:57 2012.