Entering Link 1 = C:\G09W\l1.exe PID= 684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 29-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\chairfrozents.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Chair TS Frozen --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07001 -1.2081 0.25419 H 1.35828 -2.12935 -0.21716 H 0.89487 -1.27453 1.31066 C 1.44044 -0.00033 -0.30471 C 1.07058 1.20801 0.25293 H 1.8036 -0.00051 -1.31757 H 1.35742 2.12867 -0.22051 H 0.89611 1.27657 1.30935 C -1.0704 -1.20773 -0.25435 H -1.35841 -2.12914 0.21685 H -0.89521 -1.27376 -1.31083 C -1.44029 -0.0001 0.30497 C -1.07049 1.20801 -0.25293 H -1.80205 -0.00102 1.31833 H -1.35731 2.12904 0.21979 H -0.89638 1.27551 -1.3095 The following ModRedundant input section has been read: B 5 13 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 estimate D2E/DX2 ! ! R2 R(1,3) 1.073 estimate D2E/DX2 ! ! R3 R(1,4) 1.3814 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.5975 estimate D2E/DX2 ! ! R6 R(1,11) 2.5131 estimate D2E/DX2 ! ! R7 R(1,12) 2.7863 estimate D2E/DX2 ! ! R8 R(2,9) 2.5979 estimate D2E/DX2 ! ! R9 R(3,9) 2.5132 estimate D2E/DX2 ! ! R10 R(3,12) 2.844 estimate D2E/DX2 ! ! R11 R(4,5) 1.3813 estimate D2E/DX2 ! ! R12 R(4,6) 1.076 estimate D2E/DX2 ! ! R13 R(4,9) 2.7865 estimate D2E/DX2 ! ! R14 R(4,11) 2.8441 estimate D2E/DX2 ! ! R15 R(4,13) 2.787 estimate D2E/DX2 ! ! R16 R(4,16) 2.8457 estimate D2E/DX2 ! ! R17 R(5,7) 1.0743 estimate D2E/DX2 ! ! R18 R(5,8) 1.0729 estimate D2E/DX2 ! ! R19 R(5,12) 2.7869 estimate D2E/DX2 ! ! R20 R(5,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(5,15) 2.5969 estimate D2E/DX2 ! ! R22 R(5,16) 2.5129 estimate D2E/DX2 ! ! R23 R(7,13) 2.5968 estimate D2E/DX2 ! ! R24 R(8,12) 2.8456 estimate D2E/DX2 ! ! R25 R(8,13) 2.5126 estimate D2E/DX2 ! ! R26 R(9,10) 1.0742 estimate D2E/DX2 ! ! R27 R(9,11) 1.0729 estimate D2E/DX2 ! ! R28 R(9,12) 1.3813 estimate D2E/DX2 ! ! R29 R(12,13) 1.3811 estimate D2E/DX2 ! ! R30 R(12,14) 1.076 estimate D2E/DX2 ! ! R31 R(13,15) 1.0742 estimate D2E/DX2 ! ! R32 R(13,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0084 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0208 estimate D2E/DX2 ! ! A3 A(2,1,10) 86.5876 estimate D2E/DX2 ! ! A4 A(2,1,11) 85.0773 estimate D2E/DX2 ! ! A5 A(2,1,12) 128.4306 estimate D2E/DX2 ! ! A6 A(3,1,4) 119.7538 estimate D2E/DX2 ! ! A7 A(3,1,10) 80.7692 estimate D2E/DX2 ! ! A8 A(3,1,11) 118.9411 estimate D2E/DX2 ! ! A9 A(4,1,10) 123.7037 estimate D2E/DX2 ! ! A10 A(4,1,12) 82.5251 estimate D2E/DX2 ! ! A11 A(10,1,11) 41.4695 estimate D2E/DX2 ! ! A12 A(10,1,12) 46.5034 estimate D2E/DX2 ! ! A13 A(11,1,12) 47.0113 estimate D2E/DX2 ! ! A14 A(1,4,5) 121.986 estimate D2E/DX2 ! ! A15 A(1,4,6) 118.1128 estimate D2E/DX2 ! ! A16 A(1,4,13) 97.4674 estimate D2E/DX2 ! ! A17 A(1,4,16) 108.3392 estimate D2E/DX2 ! ! A18 A(5,4,6) 118.0699 estimate D2E/DX2 ! ! A19 A(5,4,9) 97.4974 estimate D2E/DX2 ! ! A20 A(5,4,11) 108.337 estimate D2E/DX2 ! ! A21 A(6,4,9) 108.7271 estimate D2E/DX2 ! ! A22 A(6,4,11) 86.7955 estimate D2E/DX2 ! ! A23 A(6,4,13) 108.7615 estimate D2E/DX2 ! ! A24 A(6,4,16) 86.8387 estimate D2E/DX2 ! ! A25 A(9,4,13) 51.371 estimate D2E/DX2 ! ! A26 A(9,4,16) 57.3651 estimate D2E/DX2 ! ! A27 A(11,4,13) 57.3731 estimate D2E/DX2 ! ! A28 A(11,4,16) 53.2357 estimate D2E/DX2 ! ! A29 A(4,5,7) 120.0203 estimate D2E/DX2 ! ! A30 A(4,5,8) 119.7988 estimate D2E/DX2 ! ! A31 A(4,5,12) 82.5048 estimate D2E/DX2 ! ! A32 A(4,5,15) 123.7419 estimate D2E/DX2 ! ! A33 A(7,5,8) 114.9982 estimate D2E/DX2 ! ! A34 A(7,5,12) 128.3392 estimate D2E/DX2 ! ! A35 A(7,5,15) 86.5638 estimate D2E/DX2 ! ! A36 A(7,5,16) 84.9494 estimate D2E/DX2 ! ! A37 A(8,5,15) 80.6699 estimate D2E/DX2 ! ! A38 A(8,5,16) 118.8948 estimate D2E/DX2 ! ! A39 A(12,5,15) 46.5018 estimate D2E/DX2 ! ! A40 A(12,5,16) 47.0025 estimate D2E/DX2 ! ! A41 A(15,5,16) 41.4741 estimate D2E/DX2 ! ! A42 A(2,9,3) 41.4628 estimate D2E/DX2 ! ! A43 A(2,9,4) 46.4971 estimate D2E/DX2 ! ! A44 A(2,9,10) 86.565 estimate D2E/DX2 ! ! A45 A(2,9,11) 80.7711 estimate D2E/DX2 ! ! A46 A(2,9,12) 123.689 estimate D2E/DX2 ! ! A47 A(3,9,4) 47.0113 estimate D2E/DX2 ! ! A48 A(3,9,10) 85.0498 estimate D2E/DX2 ! ! A49 A(3,9,11) 118.9373 estimate D2E/DX2 ! ! A50 A(4,9,10) 128.4018 estimate D2E/DX2 ! ! A51 A(4,9,12) 82.5182 estimate D2E/DX2 ! ! A52 A(10,9,11) 115.0182 estimate D2E/DX2 ! ! A53 A(10,9,12) 120.0315 estimate D2E/DX2 ! ! A54 A(11,9,12) 119.7509 estimate D2E/DX2 ! ! A55 A(1,12,5) 51.3829 estimate D2E/DX2 ! ! A56 A(1,12,8) 57.3991 estimate D2E/DX2 ! ! A57 A(1,12,13) 97.5071 estimate D2E/DX2 ! ! A58 A(1,12,14) 108.6449 estimate D2E/DX2 ! ! A59 A(3,12,5) 57.3915 estimate D2E/DX2 ! ! A60 A(3,12,8) 53.2792 estimate D2E/DX2 ! ! A61 A(3,12,13) 108.359 estimate D2E/DX2 ! ! A62 A(3,12,14) 86.7117 estimate D2E/DX2 ! ! A63 A(5,12,9) 97.4795 estimate D2E/DX2 ! ! A64 A(5,12,14) 108.7155 estimate D2E/DX2 ! ! A65 A(8,12,9) 108.3785 estimate D2E/DX2 ! ! A66 A(8,12,14) 86.7909 estimate D2E/DX2 ! ! A67 A(9,12,13) 121.9701 estimate D2E/DX2 ! ! A68 A(9,12,14) 118.0752 estimate D2E/DX2 ! ! A69 A(13,12,14) 118.1119 estimate D2E/DX2 ! ! A70 A(4,13,7) 46.497 estimate D2E/DX2 ! ! A71 A(4,13,8) 47.0166 estimate D2E/DX2 ! ! A72 A(4,13,12) 82.5004 estimate D2E/DX2 ! ! A73 A(4,13,15) 128.3481 estimate D2E/DX2 ! ! A74 A(7,13,8) 41.4756 estimate D2E/DX2 ! ! A75 A(7,13,12) 123.7389 estimate D2E/DX2 ! ! A76 A(7,13,15) 86.5699 estimate D2E/DX2 ! ! A77 A(7,13,16) 80.6927 estimate D2E/DX2 ! ! A78 A(8,13,15) 84.9496 estimate D2E/DX2 ! ! A79 A(8,13,16) 118.9188 estimate D2E/DX2 ! ! A80 A(12,13,15) 120.0474 estimate D2E/DX2 ! ! A81 A(12,13,16) 119.7524 estimate D2E/DX2 ! ! A82 A(15,13,16) 115.0066 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.7494 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 14.4626 estimate D2E/DX2 ! ! D3 D(2,1,4,13) 130.4258 estimate D2E/DX2 ! ! D4 D(2,1,4,16) 110.8481 estimate D2E/DX2 ! ! D5 D(3,1,4,5) -28.0352 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 167.678 estimate D2E/DX2 ! ! D7 D(3,1,4,13) -76.3587 estimate D2E/DX2 ! ! D8 D(3,1,4,16) -95.9364 estimate D2E/DX2 ! ! D9 D(10,1,4,5) 71.1243 estimate D2E/DX2 ! ! D10 D(10,1,4,6) -93.1625 estimate D2E/DX2 ! ! D11 D(10,1,4,13) 22.8008 estimate D2E/DX2 ! ! D12 D(10,1,4,16) 3.2231 estimate D2E/DX2 ! ! D13 D(12,1,4,5) 48.3425 estimate D2E/DX2 ! ! D14 D(12,1,4,6) -115.9443 estimate D2E/DX2 ! ! D15 D(12,1,4,13) 0.019 estimate D2E/DX2 ! ! D16 D(12,1,4,16) -19.5587 estimate D2E/DX2 ! ! D17 D(2,1,12,5) -146.3884 estimate D2E/DX2 ! ! D18 D(2,1,12,8) -172.4355 estimate D2E/DX2 ! ! D19 D(2,1,12,13) -122.7248 estimate D2E/DX2 ! ! D20 D(2,1,12,14) 114.1783 estimate D2E/DX2 ! ! D21 D(4,1,12,5) -23.7019 estimate D2E/DX2 ! ! D22 D(4,1,12,8) -49.749 estimate D2E/DX2 ! ! D23 D(4,1,12,13) -0.0383 estimate D2E/DX2 ! ! D24 D(4,1,12,14) -123.1352 estimate D2E/DX2 ! ! D25 D(10,1,12,5) -177.3378 estimate D2E/DX2 ! ! D26 D(10,1,12,8) 156.6151 estimate D2E/DX2 ! ! D27 D(10,1,12,13) -153.6742 estimate D2E/DX2 ! ! D28 D(10,1,12,14) 83.2289 estimate D2E/DX2 ! ! D29 D(11,1,12,5) -119.1835 estimate D2E/DX2 ! ! D30 D(11,1,12,8) -145.2307 estimate D2E/DX2 ! ! D31 D(11,1,12,13) -95.52 estimate D2E/DX2 ! ! D32 D(11,1,12,14) 141.3832 estimate D2E/DX2 ! ! D33 D(1,3,9,12) -115.7094 estimate D2E/DX2 ! ! D34 D(1,4,5,7) -178.6162 estimate D2E/DX2 ! ! D35 D(1,4,5,8) 28.0879 estimate D2E/DX2 ! ! D36 D(1,4,5,12) -48.3322 estimate D2E/DX2 ! ! D37 D(1,4,5,15) -70.995 estimate D2E/DX2 ! ! D38 D(6,4,5,7) -14.323 estimate D2E/DX2 ! ! D39 D(6,4,5,8) -167.6188 estimate D2E/DX2 ! ! D40 D(6,4,5,12) 115.9611 estimate D2E/DX2 ! ! D41 D(6,4,5,15) 93.2983 estimate D2E/DX2 ! ! D42 D(9,4,5,7) -130.2471 estimate D2E/DX2 ! ! D43 D(9,4,5,8) 76.4571 estimate D2E/DX2 ! ! D44 D(9,4,5,12) 0.037 estimate D2E/DX2 ! ! D45 D(9,4,5,15) -22.6258 estimate D2E/DX2 ! ! D46 D(11,4,5,7) -110.6387 estimate D2E/DX2 ! ! D47 D(11,4,5,8) 96.0655 estimate D2E/DX2 ! ! D48 D(11,4,5,12) 19.6454 estimate D2E/DX2 ! ! D49 D(11,4,5,15) -3.0174 estimate D2E/DX2 ! ! D50 D(5,4,9,2) -153.7029 estimate D2E/DX2 ! ! D51 D(5,4,9,3) -95.5554 estimate D2E/DX2 ! ! D52 D(5,4,9,10) -122.7592 estimate D2E/DX2 ! ! D53 D(5,4,9,12) -0.0746 estimate D2E/DX2 ! ! D54 D(6,4,9,2) 83.2209 estimate D2E/DX2 ! ! D55 D(6,4,9,3) 141.3685 estimate D2E/DX2 ! ! D56 D(6,4,9,10) 114.1647 estimate D2E/DX2 ! ! D57 D(6,4,9,12) -123.1507 estimate D2E/DX2 ! ! D58 D(13,4,9,2) -177.3505 estimate D2E/DX2 ! ! D59 D(13,4,9,3) -119.2029 estimate D2E/DX2 ! ! D60 D(13,4,9,10) -146.4068 estimate D2E/DX2 ! ! D61 D(13,4,9,12) -23.7221 estimate D2E/DX2 ! ! D62 D(16,4,9,2) 156.5878 estimate D2E/DX2 ! ! D63 D(16,4,9,3) -145.2646 estimate D2E/DX2 ! ! D64 D(16,4,9,10) -172.4685 estimate D2E/DX2 ! ! D65 D(16,4,9,12) -49.7838 estimate D2E/DX2 ! ! D66 D(9,4,11,1) -54.183 estimate D2E/DX2 ! ! D67 D(1,4,13,7) 153.7632 estimate D2E/DX2 ! ! D68 D(1,4,13,8) 95.5997 estimate D2E/DX2 ! ! D69 D(1,4,13,12) -0.0383 estimate D2E/DX2 ! ! D70 D(1,4,13,15) 122.6333 estimate D2E/DX2 ! ! D71 D(6,4,13,7) -83.1143 estimate D2E/DX2 ! ! D72 D(6,4,13,8) -141.2778 estimate D2E/DX2 ! ! D73 D(6,4,13,12) 123.0842 estimate D2E/DX2 ! ! D74 D(6,4,13,15) -114.2442 estimate D2E/DX2 ! ! D75 D(9,4,13,7) 177.5279 estimate D2E/DX2 ! ! D76 D(9,4,13,8) 119.3643 estimate D2E/DX2 ! ! D77 D(9,4,13,12) 23.7264 estimate D2E/DX2 ! ! D78 D(9,4,13,15) 146.398 estimate D2E/DX2 ! ! D79 D(11,4,13,7) -156.4026 estimate D2E/DX2 ! ! D80 D(11,4,13,8) 145.4339 estimate D2E/DX2 ! ! D81 D(11,4,13,12) 49.7959 estimate D2E/DX2 ! ! D82 D(11,4,13,15) 172.4675 estimate D2E/DX2 ! ! D83 D(4,5,12,1) 23.7058 estimate D2E/DX2 ! ! D84 D(4,5,12,3) 49.77 estimate D2E/DX2 ! ! D85 D(4,5,12,9) -0.0746 estimate D2E/DX2 ! ! D86 D(4,5,12,14) 122.9943 estimate D2E/DX2 ! ! D87 D(7,5,12,1) 146.3422 estimate D2E/DX2 ! ! D88 D(7,5,12,3) 172.4064 estimate D2E/DX2 ! ! D89 D(7,5,12,9) 122.5618 estimate D2E/DX2 ! ! D90 D(7,5,12,14) -114.3693 estimate D2E/DX2 ! ! D91 D(15,5,12,1) 177.494 estimate D2E/DX2 ! ! D92 D(15,5,12,3) -156.4418 estimate D2E/DX2 ! ! D93 D(15,5,12,9) 153.7136 estimate D2E/DX2 ! ! D94 D(15,5,12,14) -83.2175 estimate D2E/DX2 ! ! D95 D(16,5,12,1) 119.3275 estimate D2E/DX2 ! ! D96 D(16,5,12,3) 145.3917 estimate D2E/DX2 ! ! D97 D(16,5,12,9) 95.5471 estimate D2E/DX2 ! ! D98 D(16,5,12,14) -141.384 estimate D2E/DX2 ! ! D99 D(13,5,16,4) -115.5938 estimate D2E/DX2 ! ! D100 D(5,8,12,13) -54.333 estimate D2E/DX2 ! ! D101 D(2,9,12,5) 22.8185 estimate D2E/DX2 ! ! D102 D(2,9,12,8) 3.254 estimate D2E/DX2 ! ! D103 D(2,9,12,13) 71.163 estimate D2E/DX2 ! ! D104 D(2,9,12,14) -93.082 estimate D2E/DX2 ! ! D105 D(4,9,12,5) 0.037 estimate D2E/DX2 ! ! D106 D(4,9,12,8) -19.5276 estimate D2E/DX2 ! ! D107 D(4,9,12,13) 48.3815 estimate D2E/DX2 ! ! D108 D(4,9,12,14) -115.8636 estimate D2E/DX2 ! ! D109 D(10,9,12,5) 130.4082 estimate D2E/DX2 ! ! D110 D(10,9,12,8) 110.8436 estimate D2E/DX2 ! ! D111 D(10,9,12,13) 178.7527 estimate D2E/DX2 ! ! D112 D(10,9,12,14) 14.5076 estimate D2E/DX2 ! ! D113 D(11,9,12,5) -76.3313 estimate D2E/DX2 ! ! D114 D(11,9,12,8) -95.8959 estimate D2E/DX2 ! ! D115 D(11,9,12,13) -27.9868 estimate D2E/DX2 ! ! D116 D(11,9,12,14) 167.7682 estimate D2E/DX2 ! ! D117 D(1,12,13,4) 0.019 estimate D2E/DX2 ! ! D118 D(1,12,13,7) -22.6297 estimate D2E/DX2 ! ! D119 D(1,12,13,15) -130.2815 estimate D2E/DX2 ! ! D120 D(1,12,13,16) 76.447 estimate D2E/DX2 ! ! D121 D(3,12,13,4) 19.6233 estimate D2E/DX2 ! ! D122 D(3,12,13,7) -3.0254 estimate D2E/DX2 ! ! D123 D(3,12,13,15) -110.6772 estimate D2E/DX2 ! ! D124 D(3,12,13,16) 96.0513 estimate D2E/DX2 ! ! D125 D(9,12,13,4) -48.372 estimate D2E/DX2 ! ! D126 D(9,12,13,7) -71.0207 estimate D2E/DX2 ! ! D127 D(9,12,13,15) -178.6725 estimate D2E/DX2 ! ! D128 D(9,12,13,16) 28.056 estimate D2E/DX2 ! ! D129 D(14,12,13,4) 115.8675 estimate D2E/DX2 ! ! D130 D(14,12,13,7) 93.2188 estimate D2E/DX2 ! ! D131 D(14,12,13,15) -14.433 estimate D2E/DX2 ! ! D132 D(14,12,13,16) -167.7045 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070015 -1.208102 0.254189 2 1 0 1.358275 -2.129351 -0.217162 3 1 0 0.894868 -1.274530 1.310664 4 6 0 1.440439 -0.000335 -0.304709 5 6 0 1.070577 1.208010 0.252933 6 1 0 1.803600 -0.000508 -1.317575 7 1 0 1.357424 2.128671 -0.220509 8 1 0 0.896108 1.276570 1.309351 9 6 0 -1.070399 -1.207733 -0.254351 10 1 0 -1.358415 -2.129140 0.216851 11 1 0 -0.895208 -1.273758 -1.310827 12 6 0 -1.440289 -0.000101 0.304968 13 6 0 -1.070493 1.208014 -0.252932 14 1 0 -1.802055 -0.001021 1.318334 15 1 0 -1.357310 2.129035 0.219787 16 1 0 -0.896380 1.275512 -1.309504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074229 0.000000 3 H 1.072953 1.810999 0.000000 4 C 1.381406 2.132399 2.128532 0.000000 5 C 2.416112 3.382564 2.704195 1.381253 0.000000 6 H 2.113498 2.437458 3.058850 1.076004 2.112897 7 H 3.382602 4.258024 3.760349 2.132287 1.074266 8 H 2.705033 3.760869 2.551100 2.128843 1.072921 9 C 2.199997 2.597927 2.513168 2.786513 3.267557 10 H 2.597494 2.751140 2.646520 3.554914 4.127695 11 H 2.513103 2.646948 3.174364 2.844139 3.531122 12 C 2.786300 3.555037 2.844038 2.944537 2.786878 13 C 3.267501 4.127736 3.531359 2.787036 2.200018 14 H 3.292147 4.107946 2.982495 3.626022 3.293759 15 H 4.126690 5.069437 4.224520 3.554815 2.596925 16 H 3.532730 4.227266 4.071432 2.845720 2.512904 6 7 8 9 10 6 H 0.000000 7 H 2.436397 0.000000 8 H 3.058628 1.810901 0.000000 9 C 3.293586 4.126386 3.533281 0.000000 10 H 4.108999 5.069124 4.227917 1.074232 0.000000 11 H 2.984087 4.223703 4.071648 1.072937 1.811088 12 C 3.627046 3.554574 2.845597 1.381315 2.132434 13 C 3.294601 2.596813 2.512558 2.415747 3.382335 14 H 4.466404 4.109250 2.985364 2.113010 2.437000 15 H 4.109719 2.750207 2.644190 3.382476 4.258176 16 H 2.986332 2.644508 3.173550 2.703726 3.759639 11 12 13 14 15 11 H 0.000000 12 C 2.128405 0.000000 13 C 2.703527 1.381139 0.000000 14 H 3.058549 1.076005 2.113250 0.000000 15 H 3.759697 2.132455 1.074248 2.437569 0.000000 16 H 2.549270 2.128273 1.072948 3.058646 1.810992 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 1.070015 -1.208102 0.254189 2 1 0 1.358275 -2.129351 -0.217162 3 1 0 0.894868 -1.274530 1.310664 4 6 0 1.440439 -0.000335 -0.304709 5 6 0 1.070577 1.208010 0.252933 6 1 0 1.803600 -0.000508 -1.317575 7 1 0 1.357424 2.128671 -0.220509 8 1 0 0.896108 1.276570 1.309351 9 6 0 -1.070399 -1.207733 -0.254351 10 1 0 -1.358415 -2.129140 0.216851 11 1 0 -0.895208 -1.273758 -1.310827 12 6 0 -1.440289 -0.000101 0.304968 13 6 0 -1.070493 1.208014 -0.252932 14 1 0 -1.802055 -0.001021 1.318334 15 1 0 -1.357310 2.129035 0.219787 16 1 0 -0.896380 1.275512 -1.309504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618442 3.6639490 2.3301672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7239172870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615184564 A.U. after 11 cycles Convg = 0.4295D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15286 -1.08959 -1.03948 -0.94007 -0.87946 Alpha occ. eigenvalues -- -0.75810 -0.74719 -0.65313 -0.63693 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52963 -0.51246 -0.50418 -0.49622 Alpha occ. eigenvalues -- -0.47971 -0.30274 -0.30059 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28179 0.28798 0.31314 Alpha virt. eigenvalues -- 0.31966 0.32719 0.32985 0.37698 0.38176 Alpha virt. eigenvalues -- 0.38743 0.38747 0.41753 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58236 0.58631 0.87533 0.88082 0.88575 Alpha virt. eigenvalues -- 0.93207 0.98205 0.99647 1.06221 1.07158 Alpha virt. eigenvalues -- 1.07230 1.08354 1.11644 1.13224 1.18321 Alpha virt. eigenvalues -- 1.24305 1.30019 1.30323 1.31633 1.33877 Alpha virt. eigenvalues -- 1.34738 1.38108 1.40394 1.41089 1.43296 Alpha virt. eigenvalues -- 1.46200 1.51032 1.60779 1.64813 1.65641 Alpha virt. eigenvalues -- 1.75783 1.86356 1.97268 2.23368 2.26214 Alpha virt. eigenvalues -- 2.66236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304063 0.389699 0.397086 0.441194 -0.105971 -0.040879 2 H 0.389699 0.470949 -0.023609 -0.046115 0.003066 -0.002140 3 H 0.397086 -0.023609 0.469768 -0.051682 0.000591 0.002196 4 C 0.441194 -0.046115 -0.051682 5.272671 0.441399 0.405906 5 C -0.105971 0.003066 0.000591 0.441399 5.304223 -0.040970 6 H -0.040879 -0.002140 0.002196 0.405906 -0.040970 0.464275 7 H 0.003066 -0.000058 -0.000016 -0.046145 0.389711 -0.002145 8 H 0.000587 -0.000016 0.001811 -0.051605 0.397090 0.002196 9 C 0.096608 -0.006584 -0.011855 -0.036306 -0.016870 0.000127 10 H -0.006596 -0.000046 -0.000244 0.000510 0.000124 -0.000007 11 H -0.011843 -0.000243 0.000523 -0.003735 0.000324 0.000266 12 C -0.036328 0.000511 -0.003745 -0.038478 -0.036276 0.000026 13 C -0.016871 0.000124 0.000323 -0.036258 0.096247 0.000137 14 H 0.000128 -0.000007 0.000269 0.000026 0.000137 0.000003 15 H 0.000124 0.000000 -0.000005 0.000512 -0.006591 -0.000007 16 H 0.000321 -0.000005 0.000002 -0.003726 -0.011831 0.000264 7 8 9 10 11 12 1 C 0.003066 0.000587 0.096608 -0.006596 -0.011843 -0.036328 2 H -0.000058 -0.000016 -0.006584 -0.000046 -0.000243 0.000511 3 H -0.000016 0.001811 -0.011855 -0.000244 0.000523 -0.003745 4 C -0.046145 -0.051605 -0.036306 0.000510 -0.003735 -0.038478 5 C 0.389711 0.397090 -0.016870 0.000124 0.000324 -0.036276 6 H -0.002145 0.002196 0.000127 -0.000007 0.000266 0.000026 7 H 0.471010 -0.023629 0.000124 0.000000 -0.000005 0.000514 8 H -0.023629 0.469690 0.000320 -0.000005 0.000002 -0.003740 9 C 0.000124 0.000320 5.304144 0.389723 0.397080 0.441195 10 H 0.000000 -0.000005 0.389723 0.470879 -0.023592 -0.046111 11 H -0.000005 0.000002 0.397080 -0.023592 0.469746 -0.051698 12 C 0.000514 -0.003740 0.441195 -0.046111 -0.051698 5.272788 13 C -0.006584 -0.011850 -0.106064 0.003067 0.000591 0.441381 14 H -0.000007 0.000266 -0.040954 -0.002140 0.002199 0.405887 15 H -0.000048 -0.000248 0.003067 -0.000058 -0.000016 -0.046104 16 H -0.000247 0.000523 0.000577 -0.000016 0.001817 -0.051706 13 14 15 16 1 C -0.016871 0.000128 0.000124 0.000321 2 H 0.000124 -0.000007 0.000000 -0.000005 3 H 0.000323 0.000269 -0.000005 0.000002 4 C -0.036258 0.000026 0.000512 -0.003726 5 C 0.096247 0.000137 -0.006591 -0.011831 6 H 0.000137 0.000003 -0.000007 0.000264 7 H -0.006584 -0.000007 -0.000048 -0.000247 8 H -0.011850 0.000266 -0.000248 0.000523 9 C -0.106064 -0.040954 0.003067 0.000577 10 H 0.003067 -0.002140 -0.000058 -0.000016 11 H 0.000591 0.002199 -0.000016 0.001817 12 C 0.441381 0.405887 -0.046104 -0.051706 13 C 5.304207 -0.040897 0.389724 0.397114 14 H -0.040897 0.464319 -0.002141 0.002197 15 H 0.389724 -0.002141 0.470910 -0.023613 16 H 0.397114 0.002197 -0.023613 0.469734 Mulliken atomic charges: 1 1 C -0.414386 2 H 0.214475 3 H 0.218588 4 C -0.248168 5 C -0.414400 6 H 0.210752 7 H 0.214460 8 H 0.218611 9 C -0.414332 10 H 0.214512 11 H 0.218584 12 C -0.248116 13 C -0.414391 14 H 0.210716 15 H 0.214497 16 H 0.218595 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018677 4 C -0.037415 5 C 0.018671 9 C 0.018765 12 C -0.037399 13 C 0.018701 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9814 YY= -35.6217 ZZ= -36.6068 XY= 0.0003 XZ= -1.9025 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2448 YY= 3.1149 ZZ= 2.1299 XY= 0.0003 XZ= -1.9025 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0096 YYY= 0.0011 ZZZ= 0.0024 XYY= -0.0030 XXY= -0.0167 XXZ= -0.0086 XZZ= -0.0005 YZZ= 0.0067 YYZ= 0.0023 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9329 YYYY= -307.7568 ZZZZ= -87.0904 XXXY= 0.0015 XXXZ= -13.5425 YYYX= -0.0072 YYYZ= 0.0000 ZZZX= -2.5886 ZZZY= -0.0013 XXYY= -116.4175 XXZZ= -78.7498 YYZZ= -68.7559 XXYZ= -0.0047 YYXZ= -4.1323 ZZXY= 0.0032 N-N= 2.277239172870D+02 E-N=-9.937207354971D+02 KE= 2.311161863293D+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 -0.010943088 0.000092984 -0.002622159 2 1 -0.000027597 -0.000033376 0.000001055 3 1 -0.000024312 -0.000020942 -0.000034404 4 6 -0.000066730 0.000031255 -0.000030600 5 6 -0.010969244 0.000037634 -0.002598460 6 1 -0.000002058 -0.000059537 0.000004525 7 1 0.000048099 0.000001267 0.000038536 8 1 -0.000020291 -0.000035986 -0.000013793 9 6 0.011033744 0.000000325 0.002588595 10 1 0.000016554 -0.000022586 -0.000011628 11 1 -0.000007362 -0.000042748 0.000017464 12 6 0.000068448 -0.000078275 0.000155861 13 6 0.010957981 0.000070702 0.002511248 14 1 -0.000065350 0.000037411 -0.000024663 15 1 -0.000023550 -0.000003100 -0.000009963 16 1 0.000024757 0.000024971 0.000028387 ------------------------------------------------------------------- Cartesian Forces: Max 0.011033744 RMS 0.003255166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002333803 RMS 0.000462560 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006929 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069742 -1.208147 0.254162 2 1 0 1.358155 -2.129487 -0.217231 3 1 0 0.894741 -1.274598 1.310740 4 6 0 1.440374 -0.000297 -0.304737 5 6 0 1.070575 1.208072 0.252936 6 1 0 1.803540 -0.000475 -1.317601 7 1 0 1.357442 2.128731 -0.220497 8 1 0 0.896117 1.276627 1.309370 9 6 0 -1.070126 -1.207771 -0.254328 10 1 0 -1.358296 -2.129270 0.216918 11 1 0 -0.895075 -1.273842 -1.310904 12 6 0 -1.440225 -0.000062 0.304996 13 6 0 -1.070492 1.208078 -0.252933 14 1 0 -1.801996 -0.000988 1.318361 15 1 0 -1.357329 2.129096 0.219778 16 1 0 -0.896391 1.275568 -1.309521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074366 0.000000 3 H 1.073032 1.811155 0.000000 4 C 1.381534 2.132573 2.128690 0.000000 5 C 2.416219 3.382759 2.704351 1.381270 0.000000 6 H 2.113615 2.437596 3.059000 1.076004 2.112916 7 H 3.382725 4.258219 3.760508 2.132307 1.074265 8 H 2.705127 3.761064 2.551226 2.128871 1.072934 9 C 2.199454 2.597593 2.512888 2.786242 3.267447 10 H 2.597157 2.750926 2.646335 3.554884 4.127779 11 H 2.512817 2.646751 3.174343 2.844047 3.531185 12 C 2.786035 3.555011 2.843946 2.944423 2.786829 13 C 3.267398 4.127826 3.531416 2.786988 2.200016 14 H 3.291904 4.107932 2.982371 3.625936 3.293724 15 H 4.126626 5.069552 4.224589 3.554795 2.596940 16 H 3.532651 4.227349 4.071519 2.845679 2.512923 6 7 8 9 10 6 H 0.000000 7 H 2.436424 0.000000 8 H 3.058657 1.810909 0.000000 9 C 3.293337 4.126314 3.533199 0.000000 10 H 4.108981 5.069234 4.227998 1.074372 0.000000 11 H 2.983961 4.223780 4.071743 1.073015 1.811234 12 C 3.626959 3.554552 2.845557 1.381440 2.132603 13 C 3.294568 2.596828 2.512577 2.415849 3.382526 14 H 4.466339 4.109238 2.985331 2.113127 2.437135 15 H 4.109708 2.750240 2.644226 3.382593 4.258367 16 H 2.986298 2.644545 3.173590 2.703810 3.759827 11 12 13 14 15 11 H 0.000000 12 C 2.128576 0.000000 13 C 2.703700 1.381156 0.000000 14 H 3.058708 1.076005 2.113269 0.000000 15 H 3.759873 2.132475 1.074246 2.437596 0.000000 16 H 2.549411 2.128298 1.072960 3.058673 1.811001 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 1.069753 -1.208151 0.254162 2 1 0 1.358174 -2.129488 -0.217231 3 1 0 0.894753 -1.274603 1.310740 4 6 0 1.440374 -0.000298 -0.304737 5 6 0 1.070564 1.208068 0.252937 6 1 0 1.803540 -0.000473 -1.317601 7 1 0 1.357423 2.128730 -0.220497 8 1 0 0.896106 1.276622 1.309370 9 6 0 -1.070116 -1.207793 -0.254327 10 1 0 -1.358277 -2.129295 0.216918 11 1 0 -0.895063 -1.273862 -1.310903 12 6 0 -1.440225 -0.000088 0.304997 13 6 0 -1.070502 1.208056 -0.252933 14 1 0 -1.801996 -0.001017 1.318361 15 1 0 -1.357347 2.129071 0.219778 16 1 0 -0.896402 1.275548 -1.309520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614617 3.6644580 2.3302922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7230883052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615196205 A.U. after 8 cycles Convg = 0.4276D-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 -0.010962620 0.000052176 -0.002643504 2 1 -0.000052355 0.000052075 0.000047542 3 1 -0.000005071 -0.000016363 -0.000090188 4 6 -0.000085721 0.000062056 0.000022015 5 6 -0.010888033 -0.000037318 -0.002606265 6 1 -0.000003815 -0.000062871 0.000006244 7 1 0.000044798 0.000001272 0.000034394 8 1 -0.000028571 -0.000037248 -0.000026591 9 6 0.011053118 -0.000049136 0.002611926 10 1 0.000041697 0.000064442 -0.000058191 11 1 -0.000027056 -0.000035223 0.000072607 12 6 0.000087463 -0.000044624 0.000102365 13 6 0.010876829 -0.000004219 0.002519315 14 1 -0.000063606 0.000033565 -0.000026591 15 1 -0.000020211 -0.000002737 -0.000005857 16 1 0.000033155 0.000024154 0.000040780 ------------------------------------------------------------------- Cartesian Forces: Max 0.011053118 RMS 0.003247582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002322339 RMS 0.000459291 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070014 -1.208166 0.254191 2 1 0 1.358294 -2.129412 -0.217152 3 1 0 0.894879 -1.274586 1.310680 4 6 0 1.440375 -0.000374 -0.304737 5 6 0 1.070303 1.208048 0.252910 6 1 0 1.803541 -0.000541 -1.317601 7 1 0 1.357305 2.128802 -0.220576 8 1 0 0.895974 1.276654 1.309427 9 6 0 -1.070397 -1.207795 -0.254355 10 1 0 -1.358433 -2.129199 0.216838 11 1 0 -0.895217 -1.273815 -1.310846 12 6 0 -1.440224 -0.000139 0.304996 13 6 0 -1.070220 1.208060 -0.252905 14 1 0 -1.801995 -0.001053 1.318361 15 1 0 -1.357190 2.129171 0.219857 16 1 0 -0.896254 1.275580 -1.309580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 H 1.072965 1.811008 0.000000 4 C 1.381423 2.132419 2.128557 0.000000 5 C 2.416214 3.382681 2.704279 1.381378 0.000000 6 H 2.113516 2.437484 3.058876 1.076004 2.113014 7 H 3.382793 4.258215 3.760536 2.132457 1.074405 8 H 2.705206 3.761046 2.551241 2.129013 1.072999 9 C 2.199995 2.597942 2.513187 2.786464 3.267447 10 H 2.597508 2.751172 2.646557 3.554893 4.127623 11 H 2.513122 2.646984 3.174405 2.844099 3.531040 12 C 2.786253 3.555017 2.843997 2.944423 2.786606 13 C 3.267398 4.127672 3.531281 2.786770 2.199475 14 H 3.292113 4.107935 2.982461 3.625935 3.293510 15 H 4.126780 5.069552 4.224603 3.554790 2.596591 16 H 3.532787 4.227334 4.071519 2.845628 2.512624 6 7 8 9 10 6 H 0.000000 7 H 2.436532 0.000000 8 H 3.058787 1.811047 0.000000 9 C 3.293551 4.126470 3.533343 0.000000 10 H 4.108987 5.069234 4.227994 1.074232 0.000000 11 H 2.984053 4.223783 4.071743 1.072949 1.811096 12 C 3.626960 3.554544 2.845506 1.381332 2.132454 13 C 3.294359 2.596476 2.512271 2.415855 3.382458 14 H 4.466339 4.109231 2.985239 2.113029 2.437027 15 H 4.109704 2.749993 2.643993 3.382672 4.258371 16 H 2.986209 2.644323 3.173528 2.703882 3.759799 11 12 13 14 15 11 H 0.000000 12 C 2.128434 0.000000 13 C 2.703621 1.381267 0.000000 14 H 3.058577 1.076005 2.113368 0.000000 15 H 3.759892 2.132629 1.074384 2.437708 0.000000 16 H 2.549396 2.128431 1.073027 3.058796 1.811148 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 1.070025 -1.208143 0.254191 2 1 0 1.358313 -2.129387 -0.217152 3 1 0 0.894890 -1.274565 1.310680 4 6 0 1.440375 -0.000348 -0.304737 5 6 0 1.070292 1.208070 0.252909 6 1 0 1.803541 -0.000511 -1.317601 7 1 0 1.357285 2.128827 -0.220576 8 1 0 0.895963 1.276675 1.309427 9 6 0 -1.070387 -1.207791 -0.254355 10 1 0 -1.358414 -2.129198 0.216838 11 1 0 -0.895206 -1.273810 -1.310846 12 6 0 -1.440224 -0.000139 0.304996 13 6 0 -1.070231 1.208063 -0.252905 14 1 0 -1.801995 -0.001057 1.318360 15 1 0 -1.357209 2.129172 0.219857 16 1 0 -0.896265 1.275585 -1.309580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614611 3.6644582 2.3302922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7230843464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615196135 A.U. after 7 cycles Convg = 0.8866D-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 -0.010862058 0.000167764 -0.002630216 2 1 -0.000030924 -0.000033723 -0.000003049 3 1 -0.000032691 -0.000020165 -0.000046755 4 6 -0.000085813 -0.000001872 0.000022995 5 6 -0.010988515 0.000086658 -0.002622038 6 1 -0.000003747 -0.000055639 0.000006481 7 1 0.000023045 -0.000085617 0.000085231 8 1 -0.000000563 -0.000043639 -0.000068868 9 6 0.010952625 0.000075228 0.002596408 10 1 0.000019879 -0.000022576 -0.000007480 11 1 0.000000863 -0.000041531 0.000030252 12 6 0.000087431 -0.000108592 0.000103060 13 6 0.010977502 0.000111068 0.002532682 14 1 -0.000063627 0.000040759 -0.000026387 15 1 0.000001030 -0.000088437 -0.000056511 16 1 0.000005565 0.000020314 0.000084196 ------------------------------------------------------------------- Cartesian Forces: Max 0.010988515 RMS 0.003247746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002311850 RMS 0.000459334 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02325 0.00452 0.01791 0.01864 0.02071 Eigenvalues --- 0.02535 0.03355 0.03814 0.03856 0.03917 Eigenvalues --- 0.04144 0.04221 0.04426 0.04912 0.04931 Eigenvalues --- 0.05012 0.05098 0.05630 0.05876 0.06213 Eigenvalues --- 0.06551 0.06581 0.06712 0.09455 0.10020 Eigenvalues --- 0.10141 0.10421 0.12327 0.25406 0.25476 Eigenvalues --- 0.25753 0.26709 0.27796 0.28264 0.28827 Eigenvalues --- 0.28832 0.32191 0.32762 0.33118 0.33528 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R4 R20 R5 R23 R8 1 0.31189 -0.31163 0.23740 -0.23727 0.23699 R21 R6 R25 R9 R22 1 -0.23681 0.16389 -0.16372 0.16081 -0.16072 RFO step: Lambda0=1.774859099D-08 Lambda=-4.99778468D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.00853175 RMS(Int)= 0.00010891 Iteration 2 RMS(Cart)= 0.00007558 RMS(Int)= 0.00007465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 0.00060 0.00000 0.00067 0.00062 2.03062 R2 2.02759 0.00038 0.00000 0.00082 0.00084 2.02843 R3 2.61048 0.00060 0.00000 0.00292 0.00280 2.61328 R4 4.15739 -0.00233 0.00000 -0.10173 -0.10173 4.05566 R5 4.90855 -0.00138 0.00000 -0.07375 -0.07371 4.83484 R6 4.74908 -0.00115 0.00000 -0.05963 -0.05964 4.68943 R7 5.26534 -0.00134 0.00000 -0.07018 -0.07012 5.19522 R8 4.90937 -0.00138 0.00000 -0.07356 -0.07352 4.83585 R9 4.74920 -0.00113 0.00000 -0.05875 -0.05875 4.69045 R10 5.37445 -0.00057 0.00000 -0.03462 -0.03462 5.33984 R11 2.61019 0.00062 0.00000 0.00287 0.00274 2.61293 R12 2.03335 0.00000 0.00000 -0.00125 -0.00125 2.03211 R13 5.26575 -0.00138 0.00000 -0.07068 -0.07063 5.19511 R14 5.37464 -0.00056 0.00000 -0.03519 -0.03518 5.33946 R15 5.26673 -0.00133 0.00000 -0.07033 -0.07028 5.19646 R16 5.37763 -0.00056 0.00000 -0.03458 -0.03458 5.34305 R17 2.03007 0.00059 0.00000 0.00068 0.00064 2.03070 R18 2.02753 0.00038 0.00000 0.00086 0.00087 2.02840 R19 5.26644 -0.00135 0.00000 -0.07083 -0.07079 5.19565 R20 4.15743 -0.00232 0.00000 -0.10208 -0.10208 4.05535 R21 4.90748 -0.00135 0.00000 -0.07368 -0.07364 4.83383 R22 4.74870 -0.00112 0.00000 -0.05885 -0.05885 4.68986 R23 4.90727 -0.00137 0.00000 -0.07387 -0.07384 4.83343 R24 5.37740 -0.00057 0.00000 -0.03539 -0.03539 5.34201 R25 4.74805 -0.00114 0.00000 -0.05978 -0.05980 4.68825 R26 2.03001 0.00060 0.00000 0.00068 0.00064 2.03064 R27 2.02756 0.00039 0.00000 0.00085 0.00086 2.02841 R28 2.61031 0.00064 0.00000 0.00276 0.00264 2.61294 R29 2.60997 0.00068 0.00000 0.00316 0.00304 2.61301 R30 2.03335 0.00000 0.00000 -0.00124 -0.00124 2.03212 R31 2.03003 0.00057 0.00000 0.00065 0.00060 2.03064 R32 2.02758 0.00038 0.00000 0.00082 0.00084 2.02842 A1 2.00728 -0.00012 0.00000 -0.00649 -0.00684 2.00043 A2 2.09476 -0.00018 0.00000 -0.00792 -0.00806 2.08670 A3 1.51124 0.00014 0.00000 0.00912 0.00910 1.52034 A4 1.48488 0.00008 0.00000 0.00479 0.00478 1.48965 A5 2.24154 0.00051 0.00000 0.01836 0.01844 2.25998 A6 2.09010 -0.00007 0.00000 -0.00236 -0.00265 2.08745 A7 1.40969 0.00026 0.00000 0.01201 0.01199 1.42168 A8 2.07591 0.00063 0.00000 0.02352 0.02354 2.09945 A9 2.15904 0.00038 0.00000 0.01401 0.01407 2.17311 A10 1.44033 0.00000 0.00000 0.00302 0.00299 1.44333 A11 0.72378 0.00034 0.00000 0.00912 0.00915 0.73293 A12 0.81164 0.00041 0.00000 0.01081 0.01089 0.82253 A13 0.82050 0.00042 0.00000 0.01192 0.01199 0.83249 A14 2.12906 -0.00014 0.00000 -0.00487 -0.00502 2.12404 A15 2.06146 0.00001 0.00000 -0.00004 -0.00006 2.06139 A16 1.70113 0.00002 0.00000 -0.00297 -0.00294 1.69819 A17 1.89088 0.00003 0.00000 -0.00344 -0.00349 1.88739 A18 2.06071 0.00004 0.00000 0.00009 0.00007 2.06077 A19 1.70165 0.00000 0.00000 -0.00329 -0.00326 1.69839 A20 1.89084 0.00004 0.00000 -0.00337 -0.00341 1.88743 A21 1.89765 0.00005 0.00000 0.00122 0.00122 1.89886 A22 1.51487 -0.00009 0.00000 -0.00240 -0.00238 1.51249 A23 1.89825 0.00006 0.00000 0.00118 0.00117 1.89942 A24 1.51562 -0.00007 0.00000 -0.00238 -0.00236 1.51326 A25 0.89659 0.00045 0.00000 0.01267 0.01276 0.90936 A26 1.00121 0.00043 0.00000 0.01197 0.01200 1.01321 A27 1.00135 0.00045 0.00000 0.01232 0.01236 1.01371 A28 0.92914 0.00036 0.00000 0.00968 0.00967 0.93881 A29 2.09475 -0.00020 0.00000 -0.00804 -0.00818 2.08656 A30 2.09088 -0.00003 0.00000 -0.00149 -0.00175 2.08914 A31 1.43998 0.00000 0.00000 0.00327 0.00324 1.44322 A32 2.15970 0.00038 0.00000 0.01433 0.01440 2.17410 A33 2.00710 -0.00014 0.00000 -0.00717 -0.00753 1.99957 A34 2.23994 0.00053 0.00000 0.01852 0.01860 2.25854 A35 1.51082 0.00015 0.00000 0.00913 0.00911 1.51993 A36 1.48265 0.00011 0.00000 0.00517 0.00517 1.48782 A37 1.40796 0.00025 0.00000 0.01134 0.01130 1.41925 A38 2.07511 0.00061 0.00000 0.02299 0.02299 2.09809 A39 0.81161 0.00042 0.00000 0.01094 0.01102 0.82263 A40 0.82035 0.00040 0.00000 0.01177 0.01183 0.83218 A41 0.72386 0.00035 0.00000 0.00924 0.00927 0.73313 A42 0.72366 0.00036 0.00000 0.00922 0.00925 0.73291 A43 0.81153 0.00041 0.00000 0.01089 0.01098 0.82251 A44 1.51084 0.00014 0.00000 0.00903 0.00901 1.51985 A45 1.40972 0.00024 0.00000 0.01125 0.01120 1.42092 A46 2.15878 0.00038 0.00000 0.01427 0.01434 2.17312 A47 0.82050 0.00039 0.00000 0.01169 0.01175 0.83225 A48 1.48440 0.00010 0.00000 0.00507 0.00506 1.48946 A49 2.07585 0.00061 0.00000 0.02291 0.02291 2.09875 A50 2.24103 0.00051 0.00000 0.01836 0.01843 2.25947 A51 1.44021 0.00001 0.00000 0.00323 0.00320 1.44341 A52 2.00745 -0.00016 0.00000 -0.00725 -0.00761 1.99984 A53 2.09495 -0.00020 0.00000 -0.00802 -0.00816 2.08679 A54 2.09005 0.00000 0.00000 -0.00134 -0.00160 2.08844 A55 0.89680 0.00043 0.00000 0.01265 0.01274 0.90954 A56 1.00180 0.00043 0.00000 0.01227 0.01231 1.01411 A57 1.70182 0.00000 0.00000 -0.00309 -0.00306 1.69876 A58 1.89621 0.00007 0.00000 0.00128 0.00127 1.89748 A59 1.00167 0.00042 0.00000 0.01194 0.01197 1.01364 A60 0.92990 0.00034 0.00000 0.00961 0.00959 0.93949 A61 1.89122 0.00001 0.00000 -0.00354 -0.00359 1.88763 A62 1.51341 -0.00006 0.00000 -0.00229 -0.00227 1.51114 A63 1.70134 -0.00001 0.00000 -0.00320 -0.00317 1.69817 A64 1.89744 0.00006 0.00000 0.00126 0.00126 1.89870 A65 1.89156 0.00002 0.00000 -0.00334 -0.00338 1.88818 A66 1.51479 -0.00007 0.00000 -0.00237 -0.00235 1.51244 A67 2.12878 -0.00015 0.00000 -0.00486 -0.00501 2.12378 A68 2.06080 0.00005 0.00000 0.00004 0.00003 2.06083 A69 2.06144 0.00002 0.00000 -0.00001 -0.00003 2.06141 A70 0.81153 0.00040 0.00000 0.01085 0.01093 0.82245 A71 0.82059 0.00040 0.00000 0.01194 0.01201 0.83260 A72 1.43990 -0.00002 0.00000 0.00304 0.00301 1.44292 A73 2.24010 0.00052 0.00000 0.01849 0.01857 2.25867 A74 0.72389 0.00034 0.00000 0.00917 0.00920 0.73308 A75 2.15965 0.00036 0.00000 0.01403 0.01409 2.17374 A76 1.51093 0.00016 0.00000 0.00922 0.00921 1.52014 A77 1.40835 0.00027 0.00000 0.01213 0.01211 1.42046 A78 1.48265 0.00010 0.00000 0.00491 0.00490 1.48755 A79 2.07552 0.00063 0.00000 0.02365 0.02368 2.09920 A80 2.09522 -0.00019 0.00000 -0.00805 -0.00818 2.08704 A81 2.09007 -0.00007 0.00000 -0.00233 -0.00262 2.08746 A82 2.00724 -0.00011 0.00000 -0.00647 -0.00682 2.00042 D1 3.11977 0.00011 0.00000 0.00176 0.00173 3.12150 D2 0.25242 0.00047 0.00000 0.02197 0.02193 0.27435 D3 2.27636 0.00056 0.00000 0.02142 0.02138 2.29774 D4 1.93467 0.00040 0.00000 0.01712 0.01707 1.95174 D5 -0.48931 -0.00082 0.00000 -0.04040 -0.04035 -0.52966 D6 2.92653 -0.00046 0.00000 -0.02019 -0.02016 2.90638 D7 -1.33271 -0.00037 0.00000 -0.02074 -0.02070 -1.35341 D8 -1.67441 -0.00052 0.00000 -0.02504 -0.02501 -1.69941 D9 1.24135 -0.00025 0.00000 -0.01596 -0.01593 1.22543 D10 -1.62599 0.00011 0.00000 0.00425 0.00427 -1.62172 D11 0.39795 0.00020 0.00000 0.00369 0.00372 0.40167 D12 0.05625 0.00005 0.00000 -0.00060 -0.00058 0.05567 D13 0.84374 -0.00045 0.00000 -0.01966 -0.01966 0.82408 D14 -2.02361 -0.00009 0.00000 0.00055 0.00054 -2.02307 D15 0.00033 0.00000 0.00000 -0.00001 -0.00001 0.00032 D16 -0.34136 -0.00016 0.00000 -0.00430 -0.00431 -0.34568 D17 -2.55496 0.00013 0.00000 0.00581 0.00587 -2.54909 D18 -3.00957 0.00010 0.00000 0.00507 0.00514 -3.00443 D19 -2.14195 0.00006 0.00000 0.00144 0.00146 -2.14050 D20 1.99279 0.00002 0.00000 0.00248 0.00251 1.99530 D21 -0.41368 0.00007 0.00000 0.00440 0.00444 -0.40923 D22 -0.86828 0.00004 0.00000 0.00366 0.00371 -0.86457 D23 -0.00067 0.00000 0.00000 0.00003 0.00003 -0.00064 D24 -2.14911 -0.00004 0.00000 0.00107 0.00108 -2.14803 D25 -3.09513 -0.00001 0.00000 -0.00095 -0.00093 -3.09606 D26 2.73345 -0.00004 0.00000 -0.00169 -0.00166 2.73179 D27 -2.68212 -0.00008 0.00000 -0.00532 -0.00535 -2.68747 D28 1.45262 -0.00012 0.00000 -0.00428 -0.00429 1.44833 D29 -2.08015 0.00006 0.00000 0.00055 0.00057 -2.07957 D30 -2.53475 0.00003 0.00000 -0.00019 -0.00016 -2.53491 D31 -1.66714 0.00000 0.00000 -0.00382 -0.00385 -1.67098 D32 2.46760 -0.00005 0.00000 -0.00278 -0.00279 2.46481 D33 -2.01951 -0.00006 0.00000 0.00021 0.00014 -2.01937 D34 -3.11744 -0.00013 0.00000 -0.00218 -0.00215 -3.11959 D35 0.49023 0.00081 0.00000 0.04012 0.04009 0.53031 D36 -0.84356 0.00045 0.00000 0.01956 0.01955 -0.82401 D37 -1.23910 0.00023 0.00000 0.01571 0.01567 -1.22343 D38 -0.24998 -0.00049 0.00000 -0.02240 -0.02235 -0.27234 D39 -2.92550 0.00045 0.00000 0.01990 0.01988 -2.90562 D40 2.02390 0.00008 0.00000 -0.00066 -0.00066 2.02325 D41 1.62836 -0.00013 0.00000 -0.00451 -0.00454 1.62382 D42 -2.27324 -0.00057 0.00000 -0.02174 -0.02170 -2.29494 D43 1.33443 0.00037 0.00000 0.02056 0.02053 1.35496 D44 0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00064 D45 -0.39490 -0.00021 0.00000 -0.00385 -0.00389 -0.39878 D46 -1.93101 -0.00043 0.00000 -0.01762 -0.01758 -1.94859 D47 1.67666 0.00051 0.00000 0.02467 0.02465 1.70131 D48 0.34288 0.00015 0.00000 0.00411 0.00412 0.34699 D49 -0.05266 -0.00007 0.00000 0.00027 0.00024 -0.05243 D50 -2.68262 -0.00008 0.00000 -0.00532 -0.00534 -2.68797 D51 -1.66776 0.00002 0.00000 -0.00359 -0.00362 -1.67137 D52 -2.14255 0.00007 0.00000 0.00141 0.00143 -2.14113 D53 -0.00130 0.00000 0.00000 0.00003 0.00003 -0.00127 D54 1.45248 -0.00015 0.00000 -0.00426 -0.00428 1.44820 D55 2.46735 -0.00004 0.00000 -0.00254 -0.00255 2.46480 D56 1.99255 0.00001 0.00000 0.00246 0.00249 1.99504 D57 -2.14939 -0.00007 0.00000 0.00109 0.00110 -2.14829 D58 -3.09535 -0.00001 0.00000 -0.00098 -0.00096 -3.09631 D59 -2.08048 0.00009 0.00000 0.00074 0.00077 -2.07972 D60 -2.55528 0.00014 0.00000 0.00575 0.00581 -2.54947 D61 -0.41403 0.00006 0.00000 0.00437 0.00442 -0.40961 D62 2.73297 -0.00004 0.00000 -0.00179 -0.00176 2.73121 D63 -2.53535 0.00006 0.00000 -0.00006 -0.00004 -2.53538 D64 -3.01014 0.00011 0.00000 0.00494 0.00501 -3.00514 D65 -0.86889 0.00003 0.00000 0.00356 0.00361 -0.86528 D66 -0.94567 0.00032 0.00000 0.01087 0.01105 -0.93462 D67 2.68367 0.00008 0.00000 0.00525 0.00528 2.68896 D68 1.66853 -0.00001 0.00000 0.00371 0.00374 1.67227 D69 -0.00067 0.00000 0.00000 0.00003 0.00003 -0.00064 D70 2.14035 -0.00007 0.00000 -0.00152 -0.00154 2.13881 D71 -1.45062 0.00012 0.00000 0.00419 0.00421 -1.44641 D72 -2.46576 0.00003 0.00000 0.00265 0.00267 -2.46309 D73 2.14822 0.00005 0.00000 -0.00103 -0.00105 2.14718 D74 -1.99394 -0.00003 0.00000 -0.00258 -0.00262 -1.99655 D75 3.09845 0.00000 0.00000 0.00080 0.00078 3.09923 D76 2.08330 -0.00008 0.00000 -0.00074 -0.00076 2.08254 D77 0.41410 -0.00007 0.00000 -0.00443 -0.00447 0.40963 D78 2.55513 -0.00015 0.00000 -0.00598 -0.00604 2.54908 D79 -2.72974 0.00003 0.00000 0.00150 0.00148 -2.72826 D80 2.53830 -0.00006 0.00000 -0.00004 -0.00006 2.53823 D81 0.86910 -0.00004 0.00000 -0.00373 -0.00378 0.86532 D82 3.01013 -0.00012 0.00000 -0.00528 -0.00535 3.00478 D83 0.41375 -0.00008 0.00000 -0.00440 -0.00445 0.40929 D84 0.86865 -0.00004 0.00000 -0.00357 -0.00362 0.86503 D85 -0.00130 0.00000 0.00000 0.00003 0.00003 -0.00127 D86 2.14666 0.00006 0.00000 -0.00101 -0.00102 2.14564 D87 2.55415 -0.00015 0.00000 -0.00576 -0.00582 2.54833 D88 3.00906 -0.00011 0.00000 -0.00493 -0.00499 3.00407 D89 2.13911 -0.00008 0.00000 -0.00132 -0.00134 2.13777 D90 -1.99612 -0.00001 0.00000 -0.00236 -0.00239 -1.99851 D91 3.09785 -0.00001 0.00000 0.00088 0.00086 3.09872 D92 -2.73043 0.00003 0.00000 0.00172 0.00169 -2.72873 D93 2.68281 0.00007 0.00000 0.00532 0.00535 2.68815 D94 -1.45242 0.00013 0.00000 0.00428 0.00429 -1.44813 D95 2.08266 -0.00009 0.00000 -0.00081 -0.00083 2.08183 D96 2.53756 -0.00005 0.00000 0.00002 0.00000 2.53756 D97 1.66761 -0.00002 0.00000 0.00363 0.00365 1.67126 D98 -2.46762 0.00005 0.00000 0.00259 0.00260 -2.46502 D99 -2.01749 -0.00006 0.00000 0.00014 0.00008 -2.01742 D100 -0.94829 0.00034 0.00000 0.01112 0.01130 -0.93699 D101 0.39826 0.00021 0.00000 0.00380 0.00384 0.40210 D102 0.05679 0.00007 0.00000 -0.00037 -0.00034 0.05645 D103 1.24203 -0.00024 0.00000 -0.01579 -0.01574 1.22629 D104 -1.62459 0.00012 0.00000 0.00436 0.00439 -1.62019 D105 0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00064 D106 -0.34082 -0.00014 0.00000 -0.00418 -0.00419 -0.34501 D107 0.84442 -0.00044 0.00000 -0.01959 -0.01958 0.82483 D108 -2.02220 -0.00008 0.00000 0.00056 0.00055 -2.02165 D109 2.27605 0.00055 0.00000 0.02152 0.02148 2.29753 D110 1.93459 0.00041 0.00000 0.01734 0.01730 1.95188 D111 3.11982 0.00011 0.00000 0.00193 0.00190 3.12172 D112 0.25321 0.00047 0.00000 0.02208 0.02203 0.27524 D113 -1.33223 -0.00038 0.00000 -0.02053 -0.02050 -1.35273 D114 -1.67370 -0.00052 0.00000 -0.02470 -0.02468 -1.69838 D115 -0.48846 -0.00083 0.00000 -0.04011 -0.04008 -0.52854 D116 2.92811 -0.00046 0.00000 -0.01997 -0.01994 2.90816 D117 0.00033 0.00000 0.00000 -0.00001 -0.00001 0.00032 D118 -0.39496 -0.00020 0.00000 -0.00378 -0.00381 -0.39877 D119 -2.27384 -0.00056 0.00000 -0.02157 -0.02153 -2.29538 D120 1.33425 0.00036 0.00000 0.02084 0.02081 1.35506 D121 0.34249 0.00015 0.00000 0.00427 0.00428 0.34677 D122 -0.05280 -0.00005 0.00000 0.00050 0.00048 -0.05232 D123 -1.93168 -0.00041 0.00000 -0.01729 -0.01724 -1.94892 D124 1.67641 0.00051 0.00000 0.02513 0.02510 1.70151 D125 -0.84425 0.00045 0.00000 0.01964 0.01963 -0.82462 D126 -1.23955 0.00025 0.00000 0.01587 0.01583 -1.22372 D127 -3.11842 -0.00011 0.00000 -0.00193 -0.00190 -3.12032 D128 0.48967 0.00081 0.00000 0.04049 0.04044 0.53011 D129 2.02227 0.00009 0.00000 -0.00051 -0.00050 2.02177 D130 1.62697 -0.00010 0.00000 -0.00428 -0.00430 1.62267 D131 -0.25190 -0.00047 0.00000 -0.02207 -0.02203 -0.27393 D132 -2.92700 0.00045 0.00000 0.02034 0.02031 -2.90668 Item Value Threshold Converged? Maximum Force 0.002334 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.050893 0.001800 NO RMS Displacement 0.008528 0.001200 NO Predicted change in Energy=-2.042602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043240 -1.207859 0.250491 2 1 0 1.344499 -2.126270 -0.219016 3 1 0 0.885199 -1.278137 1.309861 4 6 0 1.425971 -0.000417 -0.304463 5 6 0 1.043645 1.207445 0.249406 6 1 0 1.789756 -0.000558 -1.316405 7 1 0 1.343770 2.125317 -0.221982 8 1 0 0.885789 1.280558 1.308597 9 6 0 -1.043563 -1.207174 -0.250766 10 1 0 -1.344703 -2.125766 0.218492 11 1 0 -0.884961 -1.277927 -1.310014 12 6 0 -1.425819 -0.000027 0.304715 13 6 0 -1.043594 1.207832 -0.249329 14 1 0 -1.788279 -0.000957 1.317139 15 1 0 -1.343541 2.125974 0.221566 16 1 0 -0.886653 1.279201 -1.308784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074557 0.000000 3 H 1.073397 1.807692 0.000000 4 C 1.382886 2.129129 2.128625 0.000000 5 C 2.415304 3.379880 2.706989 1.382705 0.000000 6 H 2.114243 2.433345 3.057401 1.075344 2.113697 7 H 3.379883 4.251588 3.760363 2.128921 1.074603 8 H 2.708616 3.761714 2.558696 2.129473 1.073383 9 C 2.146161 2.559021 2.482079 2.749135 3.230634 10 H 2.558486 2.724559 2.623361 3.530896 4.100665 11 H 2.481541 2.623062 3.161837 2.825522 3.511180 12 C 2.749192 3.531270 2.825719 2.916129 2.749419 13 C 3.231139 4.101237 3.511603 2.749847 2.145997 14 H 3.257584 4.085466 2.962892 3.600139 3.258847 15 H 4.100244 5.049876 4.211845 3.531068 2.557954 16 H 3.513018 4.214602 4.066539 2.827422 2.481765 6 7 8 9 10 6 H 0.000000 7 H 2.432285 0.000000 8 H 3.057621 1.807218 0.000000 9 C 3.258712 4.099474 3.513236 0.000000 10 H 4.086227 5.049119 4.215028 1.074569 0.000000 11 H 2.964089 4.211072 4.066759 1.073391 1.807353 12 C 3.601105 3.530598 2.826872 1.382709 2.129033 13 C 3.259867 2.557739 2.480915 2.415007 3.379704 14 H 4.442734 4.086522 2.965298 2.113738 2.432817 15 H 4.087180 2.723669 2.620358 3.379787 4.251740 16 H 2.966649 2.621418 3.161049 2.706674 3.759811 11 12 13 14 15 11 H 0.000000 12 C 2.129063 0.000000 13 C 2.707253 1.382745 0.000000 14 H 3.057543 1.075351 2.114131 0.000000 15 H 3.760661 2.129216 1.074566 2.433496 0.000000 16 H 2.557130 2.128498 1.073391 3.057320 1.807689 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 1.043474 -1.206805 0.254580 2 1 0 1.347452 -2.124943 -0.213706 3 1 0 0.881435 -1.277176 1.313340 4 6 0 1.427126 0.000985 -0.298978 5 6 0 1.041469 1.208498 0.253339 6 1 0 1.794796 0.001145 -1.309515 7 1 0 1.342484 2.126641 -0.216953 8 1 0 0.879472 1.281519 1.311911 9 6 0 -1.041388 -1.208238 -0.254689 10 1 0 -1.343410 -2.127101 0.213469 11 1 0 -0.878648 -1.278897 -1.313316 12 6 0 -1.426982 -0.001439 0.299241 13 6 0 -1.043839 1.206768 -0.253410 14 1 0 -1.793327 -0.002669 1.310265 15 1 0 -1.346510 2.124638 0.216269 16 1 0 -0.882901 1.278229 -1.312259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5682296 3.7774422 2.3751757 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 228.9813502025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.617172750 A.U. after 11 cycles Convg = 0.5256D-08 -V/T = 2.0020 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 -0.007752835 -0.000196494 -0.002205668 2 1 -0.000430380 -0.000337721 -0.000119765 3 1 -0.000470965 0.000162357 -0.000142814 4 6 0.000680179 -0.000055932 0.000439224 5 6 -0.007859926 0.000548797 -0.002208159 6 1 0.000137970 -0.000040892 -0.000430905 7 1 -0.000351324 0.000299360 -0.000113165 8 1 -0.000413905 -0.000328498 -0.000121036 9 6 0.007866680 -0.000505129 0.002191850 10 1 0.000413447 -0.000320272 0.000146093 11 1 0.000399163 0.000261820 0.000124117 12 6 -0.000671462 0.000028885 -0.000357221 13 6 0.007809663 0.000309585 0.002147112 14 1 -0.000196417 0.000028848 0.000408384 15 1 0.000376824 0.000310807 0.000107021 16 1 0.000463287 -0.000165521 0.000134932 ------------------------------------------------------------------- Cartesian Forces: Max 0.007866680 RMS 0.002364703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001752451 RMS 0.000361076 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02320 0.00547 0.01776 0.01872 0.02060 Eigenvalues --- 0.02491 0.03324 0.03787 0.03821 0.03952 Eigenvalues --- 0.04165 0.04202 0.04438 0.04929 0.04944 Eigenvalues --- 0.04967 0.05136 0.05664 0.05906 0.06186 Eigenvalues --- 0.06624 0.06642 0.06731 0.09492 0.10112 Eigenvalues --- 0.10156 0.10464 0.12443 0.25168 0.25290 Eigenvalues --- 0.25498 0.26567 0.27521 0.28016 0.28534 Eigenvalues --- 0.28641 0.32052 0.32619 0.32931 0.33394 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31229 0.31219 -0.23715 0.23698 -0.23666 R8 R25 R6 R22 R9 1 0.23655 -0.16391 0.16383 -0.16089 0.16072 RFO step: Lambda0=1.758563711D-10 Lambda=-3.02429166D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.00856935 RMS(Int)= 0.00010060 Iteration 2 RMS(Cart)= 0.00007233 RMS(Int)= 0.00006695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 0.00064 0.00000 0.00135 0.00127 2.03189 R2 2.02843 0.00033 0.00000 0.00133 0.00129 2.02971 R3 2.61328 0.00072 0.00000 0.00462 0.00451 2.61778 R4 4.05566 -0.00175 0.00000 -0.10047 -0.10051 3.95515 R5 4.83484 -0.00109 0.00000 -0.07462 -0.07459 4.76024 R6 4.68943 -0.00101 0.00000 -0.06526 -0.06524 4.62419 R7 5.19522 -0.00072 0.00000 -0.06486 -0.06483 5.13039 R8 4.83585 -0.00111 0.00000 -0.07483 -0.07480 4.76105 R9 4.69045 -0.00101 0.00000 -0.06476 -0.06473 4.62572 R10 5.33984 -0.00043 0.00000 -0.03803 -0.03798 5.30185 R11 2.61293 0.00079 0.00000 0.00469 0.00458 2.61751 R12 2.03211 0.00045 0.00000 0.00069 0.00069 2.03279 R13 5.19511 -0.00073 0.00000 -0.06499 -0.06496 5.13015 R14 5.33946 -0.00044 0.00000 -0.03868 -0.03864 5.30083 R15 5.19646 -0.00072 0.00000 -0.06492 -0.06489 5.13157 R16 5.34305 -0.00042 0.00000 -0.03805 -0.03801 5.30504 R17 2.03070 0.00061 0.00000 0.00131 0.00124 2.03195 R18 2.02840 0.00029 0.00000 0.00134 0.00129 2.02969 R19 5.19565 -0.00071 0.00000 -0.06502 -0.06500 5.13065 R20 4.05535 -0.00175 0.00000 -0.10048 -0.10051 3.95483 R21 4.83383 -0.00109 0.00000 -0.07454 -0.07451 4.75932 R22 4.68986 -0.00101 0.00000 -0.06463 -0.06460 4.62525 R23 4.83343 -0.00108 0.00000 -0.07433 -0.07431 4.75912 R24 5.34201 -0.00045 0.00000 -0.03899 -0.03894 5.30307 R25 4.68825 -0.00101 0.00000 -0.06521 -0.06519 4.62306 R26 2.03064 0.00063 0.00000 0.00133 0.00126 2.03190 R27 2.02841 0.00030 0.00000 0.00133 0.00128 2.02970 R28 2.61294 0.00081 0.00000 0.00467 0.00455 2.61749 R29 2.61301 0.00078 0.00000 0.00475 0.00463 2.61764 R30 2.03212 0.00045 0.00000 0.00068 0.00068 2.03280 R31 2.03064 0.00062 0.00000 0.00134 0.00126 2.03190 R32 2.02842 0.00032 0.00000 0.00133 0.00129 2.02970 A1 2.00043 -0.00001 0.00000 -0.00588 -0.00615 1.99429 A2 2.08670 -0.00005 0.00000 -0.00554 -0.00569 2.08102 A3 1.52034 -0.00007 0.00000 0.00576 0.00573 1.52607 A4 1.48965 0.00002 0.00000 0.00448 0.00445 1.49410 A5 2.25998 0.00031 0.00000 0.01656 0.01664 2.27661 A6 2.08745 -0.00016 0.00000 -0.00492 -0.00514 2.08231 A7 1.42168 0.00012 0.00000 0.00928 0.00925 1.43093 A8 2.09945 0.00040 0.00000 0.02051 0.02058 2.12004 A9 2.17311 0.00040 0.00000 0.01616 0.01625 2.18935 A10 1.44333 0.00001 0.00000 0.00397 0.00395 1.44727 A11 0.73293 0.00035 0.00000 0.01041 0.01047 0.74340 A12 0.82253 0.00041 0.00000 0.01177 0.01186 0.83439 A13 0.83249 0.00032 0.00000 0.01159 0.01167 0.84416 A14 2.12404 -0.00009 0.00000 -0.00474 -0.00493 2.11911 A15 2.06139 -0.00001 0.00000 -0.00061 -0.00063 2.06076 A16 1.69819 0.00000 0.00000 -0.00395 -0.00392 1.69426 A17 1.88739 -0.00002 0.00000 -0.00489 -0.00493 1.88246 A18 2.06077 0.00000 0.00000 -0.00047 -0.00049 2.06028 A19 1.69839 0.00001 0.00000 -0.00403 -0.00401 1.69438 A20 1.88743 -0.00002 0.00000 -0.00488 -0.00492 1.88251 A21 1.89886 0.00005 0.00000 0.00169 0.00169 1.90055 A22 1.51249 -0.00004 0.00000 -0.00199 -0.00198 1.51051 A23 1.89942 0.00006 0.00000 0.00169 0.00168 1.90110 A24 1.51326 -0.00004 0.00000 -0.00196 -0.00194 1.51132 A25 0.90936 0.00040 0.00000 0.01270 0.01278 0.92213 A26 1.01321 0.00037 0.00000 0.01187 0.01190 1.02511 A27 1.01371 0.00036 0.00000 0.01191 0.01195 1.02565 A28 0.93881 0.00028 0.00000 0.00898 0.00897 0.94778 A29 2.08656 -0.00006 0.00000 -0.00547 -0.00563 2.08093 A30 2.08914 -0.00021 0.00000 -0.00510 -0.00529 2.08385 A31 1.44322 0.00000 0.00000 0.00402 0.00400 1.44722 A32 2.17410 0.00038 0.00000 0.01617 0.01626 2.19037 A33 1.99957 0.00003 0.00000 -0.00575 -0.00603 1.99354 A34 2.25854 0.00033 0.00000 0.01691 0.01698 2.27552 A35 1.51993 -0.00004 0.00000 0.00602 0.00598 1.52591 A36 1.48782 0.00003 0.00000 0.00489 0.00487 1.49268 A37 1.41925 0.00015 0.00000 0.00908 0.00904 1.42829 A38 2.09809 0.00042 0.00000 0.02017 0.02023 2.11833 A39 0.82263 0.00040 0.00000 0.01175 0.01184 0.83448 A40 0.83218 0.00032 0.00000 0.01157 0.01164 0.84382 A41 0.73313 0.00035 0.00000 0.01037 0.01043 0.74356 A42 0.73291 0.00035 0.00000 0.01039 0.01045 0.74336 A43 0.82251 0.00040 0.00000 0.01177 0.01187 0.83438 A44 1.51985 -0.00006 0.00000 0.00587 0.00583 1.52568 A45 1.42092 0.00013 0.00000 0.00897 0.00892 1.42984 A46 2.17312 0.00039 0.00000 0.01623 0.01633 2.18945 A47 0.83225 0.00031 0.00000 0.01155 0.01162 0.84387 A48 1.48946 0.00002 0.00000 0.00467 0.00464 1.49410 A49 2.09875 0.00042 0.00000 0.02015 0.02021 2.11896 A50 2.25947 0.00031 0.00000 0.01671 0.01677 2.27624 A51 1.44341 0.00000 0.00000 0.00401 0.00399 1.44740 A52 1.99984 0.00001 0.00000 -0.00588 -0.00616 1.99368 A53 2.08679 -0.00006 0.00000 -0.00548 -0.00564 2.08115 A54 2.08844 -0.00019 0.00000 -0.00489 -0.00508 2.08336 A55 0.90954 0.00039 0.00000 0.01267 0.01275 0.92229 A56 1.01411 0.00035 0.00000 0.01182 0.01186 1.02597 A57 1.69876 -0.00001 0.00000 -0.00401 -0.00398 1.69478 A58 1.89748 0.00007 0.00000 0.00185 0.00185 1.89933 A59 1.01364 0.00036 0.00000 0.01182 0.01185 1.02549 A60 0.93949 0.00026 0.00000 0.00886 0.00885 0.94834 A61 1.88763 -0.00003 0.00000 -0.00493 -0.00497 1.88266 A62 1.51114 -0.00003 0.00000 -0.00179 -0.00178 1.50936 A63 1.69817 0.00000 0.00000 -0.00401 -0.00399 1.69418 A64 1.89870 0.00006 0.00000 0.00178 0.00177 1.90047 A65 1.88818 -0.00004 0.00000 -0.00498 -0.00501 1.88317 A66 1.51244 -0.00003 0.00000 -0.00192 -0.00191 1.51053 A67 2.12378 -0.00010 0.00000 -0.00469 -0.00488 2.11889 A68 2.06083 0.00001 0.00000 -0.00053 -0.00054 2.06028 A69 2.06141 0.00000 0.00000 -0.00059 -0.00061 2.06080 A70 0.82245 0.00040 0.00000 0.01176 0.01185 0.83430 A71 0.83260 0.00031 0.00000 0.01155 0.01163 0.84423 A72 1.44292 0.00000 0.00000 0.00398 0.00395 1.44687 A73 2.25867 0.00032 0.00000 0.01674 0.01681 2.27548 A74 0.73308 0.00035 0.00000 0.01041 0.01047 0.74356 A75 2.17374 0.00039 0.00000 0.01608 0.01616 2.18990 A76 1.52014 -0.00005 0.00000 0.00592 0.00589 1.52602 A77 1.42046 0.00013 0.00000 0.00942 0.00939 1.42985 A78 1.48755 0.00004 0.00000 0.00472 0.00469 1.49223 A79 2.09920 0.00040 0.00000 0.02060 0.02067 2.11987 A80 2.08704 -0.00006 0.00000 -0.00567 -0.00582 2.08122 A81 2.08746 -0.00017 0.00000 -0.00491 -0.00513 2.08233 A82 2.00042 -0.00001 0.00000 -0.00582 -0.00609 1.99433 D1 3.12150 -0.00008 0.00000 -0.00130 -0.00130 3.12020 D2 0.27435 0.00029 0.00000 0.02134 0.02131 0.29566 D3 2.29774 0.00036 0.00000 0.02053 0.02052 2.31826 D4 1.95174 0.00023 0.00000 0.01596 0.01593 1.96767 D5 -0.52966 -0.00058 0.00000 -0.03859 -0.03851 -0.56817 D6 2.90638 -0.00021 0.00000 -0.01595 -0.01591 2.89047 D7 -1.35341 -0.00014 0.00000 -0.01676 -0.01670 -1.37012 D8 -1.69941 -0.00027 0.00000 -0.02133 -0.02129 -1.72070 D9 1.22543 -0.00026 0.00000 -0.01812 -0.01808 1.20734 D10 -1.62172 0.00011 0.00000 0.00452 0.00452 -1.61720 D11 0.40167 0.00018 0.00000 0.00371 0.00373 0.40540 D12 0.05567 0.00005 0.00000 -0.00086 -0.00086 0.05482 D13 0.82408 -0.00044 0.00000 -0.02185 -0.02183 0.80225 D14 -2.02307 -0.00007 0.00000 0.00079 0.00078 -2.02229 D15 0.00032 0.00000 0.00000 -0.00002 -0.00002 0.00031 D16 -0.34568 -0.00013 0.00000 -0.00459 -0.00460 -0.35028 D17 -2.54909 0.00004 0.00000 0.00326 0.00331 -2.54578 D18 -3.00443 0.00002 0.00000 0.00213 0.00217 -3.00226 D19 -2.14050 -0.00005 0.00000 -0.00226 -0.00228 -2.14277 D20 1.99530 -0.00007 0.00000 -0.00034 -0.00034 1.99496 D21 -0.40923 0.00009 0.00000 0.00557 0.00563 -0.40361 D22 -0.86457 0.00008 0.00000 0.00443 0.00448 -0.86009 D23 -0.00064 0.00000 0.00000 0.00004 0.00004 -0.00060 D24 -2.14803 -0.00001 0.00000 0.00196 0.00198 -2.14606 D25 -3.09606 -0.00002 0.00000 -0.00091 -0.00091 -3.09697 D26 2.73179 -0.00004 0.00000 -0.00204 -0.00205 2.72974 D27 -2.68747 -0.00011 0.00000 -0.00643 -0.00649 -2.69396 D28 1.44833 -0.00013 0.00000 -0.00451 -0.00456 1.44377 D29 -2.07957 0.00012 0.00000 0.00224 0.00227 -2.07730 D30 -2.53491 0.00010 0.00000 0.00111 0.00113 -2.53378 D31 -1.67098 0.00003 0.00000 -0.00329 -0.00331 -1.67430 D32 2.46481 0.00001 0.00000 -0.00136 -0.00138 2.46343 D33 -2.01937 -0.00012 0.00000 -0.00164 -0.00169 -2.02106 D34 -3.11959 0.00007 0.00000 0.00081 0.00081 -3.11878 D35 0.53031 0.00057 0.00000 0.03817 0.03809 0.56841 D36 -0.82401 0.00044 0.00000 0.02182 0.02180 -0.80221 D37 -1.22343 0.00027 0.00000 0.01809 0.01805 -1.20538 D38 -0.27234 -0.00030 0.00000 -0.02184 -0.02182 -0.29415 D39 -2.90562 0.00020 0.00000 0.01552 0.01547 -2.89015 D40 2.02325 0.00007 0.00000 -0.00083 -0.00083 2.02242 D41 1.62382 -0.00010 0.00000 -0.00456 -0.00457 1.61925 D42 -2.29494 -0.00037 0.00000 -0.02105 -0.02103 -2.31598 D43 1.35496 0.00014 0.00000 0.01631 0.01625 1.37121 D44 0.00064 0.00000 0.00000 -0.00004 -0.00004 0.00060 D45 -0.39878 -0.00017 0.00000 -0.00377 -0.00379 -0.40257 D46 -1.94859 -0.00024 0.00000 -0.01649 -0.01646 -1.96505 D47 1.70131 0.00027 0.00000 0.02087 0.02083 1.72214 D48 0.34699 0.00013 0.00000 0.00452 0.00453 0.35152 D49 -0.05243 -0.00004 0.00000 0.00079 0.00078 -0.05165 D50 -2.68797 -0.00012 0.00000 -0.00646 -0.00652 -2.69448 D51 -1.67137 0.00003 0.00000 -0.00332 -0.00334 -1.67471 D52 -2.14113 -0.00004 0.00000 -0.00236 -0.00237 -2.14349 D53 -0.00127 0.00000 0.00000 0.00010 0.00010 -0.00117 D54 1.44820 -0.00015 0.00000 -0.00460 -0.00464 1.44356 D55 2.46480 0.00000 0.00000 -0.00146 -0.00146 2.46333 D56 1.99504 -0.00007 0.00000 -0.00049 -0.00049 1.99456 D57 -2.14829 -0.00003 0.00000 0.00197 0.00198 -2.14631 D58 -3.09631 -0.00002 0.00000 -0.00096 -0.00096 -3.09727 D59 -2.07972 0.00013 0.00000 0.00218 0.00221 -2.07750 D60 -2.54947 0.00006 0.00000 0.00314 0.00319 -2.54628 D61 -0.40961 0.00010 0.00000 0.00560 0.00566 -0.40395 D62 2.73121 -0.00004 0.00000 -0.00200 -0.00201 2.72920 D63 -2.53538 0.00011 0.00000 0.00114 0.00117 -2.53422 D64 -3.00514 0.00004 0.00000 0.00210 0.00214 -3.00300 D65 -0.86528 0.00008 0.00000 0.00456 0.00461 -0.86067 D66 -0.93462 0.00036 0.00000 0.01213 0.01228 -0.92234 D67 2.68896 0.00011 0.00000 0.00629 0.00635 2.69530 D68 1.67227 -0.00003 0.00000 0.00311 0.00313 1.67540 D69 -0.00064 0.00000 0.00000 0.00004 0.00004 -0.00060 D70 2.13881 0.00005 0.00000 0.00219 0.00220 2.14101 D71 -1.44641 0.00012 0.00000 0.00430 0.00435 -1.44206 D72 -2.46309 -0.00002 0.00000 0.00112 0.00113 -2.46196 D73 2.14718 0.00002 0.00000 -0.00194 -0.00196 2.14522 D74 -1.99655 0.00006 0.00000 0.00021 0.00020 -1.99635 D75 3.09923 0.00001 0.00000 0.00063 0.00064 3.09986 D76 2.08254 -0.00013 0.00000 -0.00255 -0.00258 2.07996 D77 0.40963 -0.00009 0.00000 -0.00562 -0.00567 0.40396 D78 2.54908 -0.00005 0.00000 -0.00347 -0.00351 2.54557 D79 -2.72826 0.00003 0.00000 0.00171 0.00172 -2.72654 D80 2.53823 -0.00011 0.00000 -0.00147 -0.00149 2.53674 D81 0.86532 -0.00008 0.00000 -0.00454 -0.00459 0.86074 D82 3.00478 -0.00003 0.00000 -0.00239 -0.00242 3.00235 D83 0.40929 -0.00011 0.00000 -0.00559 -0.00564 0.40365 D84 0.86503 -0.00009 0.00000 -0.00452 -0.00457 0.86046 D85 -0.00127 0.00000 0.00000 0.00010 0.00010 -0.00117 D86 2.14564 0.00003 0.00000 -0.00178 -0.00179 2.14384 D87 2.54833 -0.00006 0.00000 -0.00306 -0.00311 2.54523 D88 3.00407 -0.00004 0.00000 -0.00200 -0.00203 3.00203 D89 2.13777 0.00004 0.00000 0.00263 0.00264 2.14040 D90 -1.99851 0.00008 0.00000 0.00074 0.00074 -1.99777 D91 3.09872 0.00001 0.00000 0.00083 0.00083 3.09955 D92 -2.72873 0.00003 0.00000 0.00190 0.00191 -2.72683 D93 2.68815 0.00011 0.00000 0.00652 0.00658 2.69473 D94 -1.44813 0.00014 0.00000 0.00464 0.00468 -1.44345 D95 2.08183 -0.00013 0.00000 -0.00228 -0.00231 2.07951 D96 2.53756 -0.00011 0.00000 -0.00122 -0.00124 2.53632 D97 1.67126 -0.00003 0.00000 0.00341 0.00343 1.67469 D98 -2.46502 0.00000 0.00000 0.00152 0.00153 -2.46349 D99 -2.01742 -0.00013 0.00000 -0.00176 -0.00180 -2.01922 D100 -0.93699 0.00037 0.00000 0.01243 0.01258 -0.92441 D101 0.40210 0.00017 0.00000 0.00364 0.00365 0.40575 D102 0.05645 0.00004 0.00000 -0.00101 -0.00100 0.05545 D103 1.22629 -0.00027 0.00000 -0.01821 -0.01817 1.20812 D104 -1.62019 0.00009 0.00000 0.00434 0.00435 -1.61585 D105 0.00064 0.00000 0.00000 -0.00004 -0.00004 0.00060 D106 -0.34501 -0.00013 0.00000 -0.00469 -0.00470 -0.34971 D107 0.82483 -0.00044 0.00000 -0.02189 -0.02187 0.80297 D108 -2.02165 -0.00007 0.00000 0.00066 0.00065 -2.02100 D109 2.29753 0.00036 0.00000 0.02072 0.02070 2.31823 D110 1.95188 0.00023 0.00000 0.01607 0.01604 1.96793 D111 3.12172 -0.00009 0.00000 -0.00113 -0.00112 3.12060 D112 0.27524 0.00028 0.00000 0.02142 0.02139 0.29663 D113 -1.35273 -0.00014 0.00000 -0.01650 -0.01644 -1.36917 D114 -1.69838 -0.00027 0.00000 -0.02114 -0.02110 -1.71948 D115 -0.52854 -0.00058 0.00000 -0.03834 -0.03826 -0.56680 D116 2.90816 -0.00022 0.00000 -0.01580 -0.01575 2.89241 D117 0.00032 0.00000 0.00000 -0.00002 -0.00002 0.00031 D118 -0.39877 -0.00018 0.00000 -0.00386 -0.00387 -0.40265 D119 -2.29538 -0.00037 0.00000 -0.02073 -0.02072 -2.31609 D120 1.35506 0.00014 0.00000 0.01675 0.01669 1.37175 D121 0.34677 0.00013 0.00000 0.00454 0.00455 0.35133 D122 -0.05232 -0.00005 0.00000 0.00070 0.00069 -0.05163 D123 -1.94892 -0.00024 0.00000 -0.01618 -0.01615 -1.96507 D124 1.70151 0.00026 0.00000 0.02131 0.02126 1.72277 D125 -0.82462 0.00044 0.00000 0.02189 0.02187 -0.80275 D126 -1.22372 0.00027 0.00000 0.01805 0.01801 -1.20570 D127 -3.12032 0.00008 0.00000 0.00117 0.00117 -3.11915 D128 0.53011 0.00058 0.00000 0.03866 0.03858 0.56870 D129 2.02177 0.00008 0.00000 -0.00065 -0.00064 2.02113 D130 1.62267 -0.00010 0.00000 -0.00449 -0.00450 1.61817 D131 -0.27393 -0.00029 0.00000 -0.02137 -0.02134 -0.29527 D132 -2.90668 0.00022 0.00000 0.01612 0.01607 -2.89061 Item Value Threshold Converged? Maximum Force 0.001752 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049536 0.001800 NO RMS Displacement 0.008566 0.001200 NO Predicted change in Energy=-1.376625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017090 -1.208284 0.245655 2 1 0 1.328825 -2.125443 -0.220988 3 1 0 0.872979 -1.280115 1.307594 4 6 0 1.413518 -0.000415 -0.304684 5 6 0 1.017437 1.207885 0.244597 6 1 0 1.778142 -0.000620 -1.316711 7 1 0 1.328359 2.124545 -0.223640 8 1 0 0.873139 1.282276 1.306321 9 6 0 -1.017350 -1.207615 -0.245870 10 1 0 -1.329082 -2.124945 0.220459 11 1 0 -0.872359 -1.279982 -1.307646 12 6 0 -1.413362 0.000020 0.304894 13 6 0 -1.017388 1.208333 -0.244614 14 1 0 -1.776804 -0.000808 1.317348 15 1 0 -1.328008 2.125170 0.223417 16 1 0 -0.874380 1.281233 -1.306624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075228 0.000000 3 H 1.074077 1.805253 0.000000 4 C 1.385271 2.128362 2.128205 0.000000 5 C 2.416169 3.380060 2.709423 1.385127 0.000000 6 H 2.116279 2.432564 3.056698 1.075708 2.115854 7 H 3.380070 4.249989 3.760818 2.128209 1.075260 8 H 2.710835 3.762031 2.562391 2.129001 1.074064 9 C 2.092975 2.519437 2.447825 2.714758 3.196178 10 H 2.519013 2.694317 2.597050 3.508740 4.076087 11 H 2.447018 2.596313 3.144150 2.805076 3.488590 12 C 2.714886 3.509093 2.805621 2.891857 2.715024 13 C 3.196795 4.076682 3.489299 2.715508 2.092807 14 H 3.226820 4.065154 2.942459 3.578986 3.227928 15 H 4.075768 5.032292 4.197111 3.508983 2.518526 16 H 3.490691 4.199781 4.055601 2.807308 2.447577 6 7 8 9 10 6 H 0.000000 7 H 2.431756 0.000000 8 H 3.056983 1.804833 0.000000 9 C 3.227741 4.075063 3.490388 0.000000 10 H 4.065771 5.031638 4.199766 1.075237 0.000000 11 H 2.943128 4.196311 4.055213 1.074070 1.804900 12 C 3.579847 3.508560 2.806266 1.385117 2.128312 13 C 3.228924 2.518416 2.446418 2.415948 3.379969 14 H 4.424467 4.066179 2.944253 2.115846 2.432196 15 H 4.066834 2.693723 2.593877 3.379970 4.250116 16 H 2.946035 2.595397 3.143454 2.709245 3.760424 11 12 13 14 15 11 H 0.000000 12 C 2.128702 0.000000 13 C 2.709756 1.385198 0.000000 14 H 3.056943 1.075711 2.116237 0.000000 15 H 3.761226 2.128423 1.075233 2.432671 0.000000 16 H 2.561216 2.128145 1.074072 3.056670 1.805279 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 1.016876 -1.206524 0.255072 2 1 0 1.334488 -2.123152 -0.208642 3 1 0 0.863122 -1.278576 1.315642 4 6 0 1.416250 0.002018 -0.291648 5 6 0 1.013029 1.209642 0.253912 6 1 0 1.790174 0.002420 -1.300275 7 1 0 1.326652 2.126829 -0.211482 8 1 0 0.858835 1.283811 1.314260 9 6 0 -1.012951 -1.209409 -0.255158 10 1 0 -1.327366 -2.127268 0.208321 11 1 0 -0.858067 -1.281552 -1.315551 12 6 0 -1.416117 -0.002450 0.291885 13 6 0 -1.017205 1.206535 -0.254007 14 1 0 -1.788860 -0.003883 1.300951 15 1 0 -1.333714 2.122843 0.211105 16 1 0 -0.864554 1.279656 -1.314659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5709749 3.8911451 2.4175072 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.1606079799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.618524254 A.U. after 10 cycles Convg = 0.6905D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004532088 0.000178035 -0.001312065 2 1 -0.000648346 -0.000239971 -0.000149289 3 1 -0.000569892 0.000130949 -0.000348527 4 6 0.001446970 -0.000048237 -0.000021079 5 6 -0.004658970 0.000137857 -0.001319938 6 1 0.000126344 -0.000028954 -0.000166955 7 1 -0.000580765 0.000209441 -0.000148575 8 1 -0.000484410 -0.000282532 -0.000324733 9 6 0.004651093 -0.000108699 0.001310069 10 1 0.000632908 -0.000222290 0.000182396 11 1 0.000476798 0.000236969 0.000327944 12 6 -0.001433887 0.000036648 0.000062230 13 6 0.004585310 -0.000110855 0.001286176 14 1 -0.000175492 0.000024173 0.000149713 15 1 0.000601238 0.000222656 0.000130688 16 1 0.000563190 -0.000135189 0.000341946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004658970 RMS 0.001440562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001010656 RMS 0.000226203 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02310 0.00599 0.01761 0.01880 0.02050 Eigenvalues --- 0.02448 0.03289 0.03755 0.03778 0.03980 Eigenvalues --- 0.04177 0.04186 0.04440 0.04925 0.04939 Eigenvalues --- 0.04962 0.05165 0.05708 0.05935 0.06159 Eigenvalues --- 0.06699 0.06712 0.06758 0.09539 0.10176 Eigenvalues --- 0.10208 0.10509 0.12579 0.24966 0.25108 Eigenvalues --- 0.25268 0.26417 0.27266 0.27784 0.28270 Eigenvalues --- 0.28459 0.31916 0.32490 0.32739 0.33258 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31301 0.31281 -0.23693 0.23667 -0.23642 R8 R25 R6 R22 R9 1 0.23623 -0.16393 0.16379 -0.16094 0.16069 RFO step: Lambda0=4.727379772D-11 Lambda=-1.33314750D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.00870117 RMS(Int)= 0.00009941 Iteration 2 RMS(Cart)= 0.00007014 RMS(Int)= 0.00006611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03189 0.00037 0.00000 0.00085 0.00074 2.03263 R2 2.02971 0.00012 0.00000 0.00076 0.00069 2.03040 R3 2.61778 0.00037 0.00000 0.00473 0.00465 2.62243 R4 3.95515 -0.00101 0.00000 -0.09864 -0.09869 3.85646 R5 4.76024 -0.00075 0.00000 -0.07605 -0.07602 4.68422 R6 4.62419 -0.00076 0.00000 -0.06934 -0.06931 4.55488 R7 5.13039 -0.00027 0.00000 -0.06001 -0.05999 5.07040 R8 4.76105 -0.00077 0.00000 -0.07651 -0.07648 4.68456 R9 4.62572 -0.00077 0.00000 -0.06933 -0.06930 4.55642 R10 5.30185 -0.00029 0.00000 -0.04013 -0.04007 5.26179 R11 2.61751 0.00043 0.00000 0.00487 0.00478 2.62229 R12 2.03279 0.00020 0.00000 0.00042 0.00042 2.03322 R13 5.13015 -0.00027 0.00000 -0.05988 -0.05987 5.07028 R14 5.30083 -0.00030 0.00000 -0.04048 -0.04042 5.26041 R15 5.13157 -0.00027 0.00000 -0.06010 -0.06008 5.07148 R16 5.30504 -0.00029 0.00000 -0.04030 -0.04024 5.26481 R17 2.03195 0.00035 0.00000 0.00079 0.00070 2.03264 R18 2.02969 0.00008 0.00000 0.00077 0.00070 2.03039 R19 5.13065 -0.00026 0.00000 -0.05990 -0.05989 5.07076 R20 3.95483 -0.00101 0.00000 -0.09857 -0.09862 3.85621 R21 4.75932 -0.00076 0.00000 -0.07601 -0.07598 4.68334 R22 4.62525 -0.00077 0.00000 -0.06915 -0.06912 4.55613 R23 4.75912 -0.00074 0.00000 -0.07557 -0.07555 4.68357 R24 5.30307 -0.00031 0.00000 -0.04090 -0.04083 5.26224 R25 4.62306 -0.00076 0.00000 -0.06923 -0.06920 4.55386 R26 2.03190 0.00036 0.00000 0.00081 0.00072 2.03262 R27 2.02970 0.00009 0.00000 0.00077 0.00070 2.03039 R28 2.61749 0.00044 0.00000 0.00485 0.00476 2.62226 R29 2.61764 0.00040 0.00000 0.00482 0.00474 2.62238 R30 2.03280 0.00020 0.00000 0.00042 0.00042 2.03322 R31 2.03190 0.00036 0.00000 0.00084 0.00074 2.03264 R32 2.02970 0.00012 0.00000 0.00076 0.00069 2.03039 A1 1.99429 -0.00001 0.00000 -0.00560 -0.00579 1.98849 A2 2.08102 -0.00007 0.00000 -0.00481 -0.00497 2.07605 A3 1.52607 -0.00014 0.00000 0.00288 0.00283 1.52890 A4 1.49410 -0.00006 0.00000 0.00321 0.00316 1.49726 A5 2.27661 0.00007 0.00000 0.01417 0.01423 2.29084 A6 2.08231 -0.00002 0.00000 -0.00526 -0.00543 2.07688 A7 1.43093 -0.00004 0.00000 0.00650 0.00645 1.43738 A8 2.12004 0.00014 0.00000 0.01775 0.01784 2.13787 A9 2.18935 0.00034 0.00000 0.01819 0.01830 2.20766 A10 1.44727 0.00014 0.00000 0.00593 0.00592 1.45319 A11 0.74340 0.00022 0.00000 0.01112 0.01121 0.75460 A12 0.83439 0.00022 0.00000 0.01184 0.01193 0.84632 A13 0.84416 0.00017 0.00000 0.01135 0.01144 0.85560 A14 2.11911 -0.00020 0.00000 -0.00661 -0.00684 2.11227 A15 2.06076 0.00005 0.00000 -0.00027 -0.00030 2.06046 A16 1.69426 -0.00014 0.00000 -0.00591 -0.00589 1.68837 A17 1.88246 -0.00013 0.00000 -0.00676 -0.00680 1.87566 A18 2.06028 0.00006 0.00000 -0.00003 -0.00006 2.06022 A19 1.69438 -0.00013 0.00000 -0.00587 -0.00587 1.68852 A20 1.88251 -0.00014 0.00000 -0.00681 -0.00685 1.87566 A21 1.90055 0.00008 0.00000 0.00236 0.00236 1.90291 A22 1.51051 0.00004 0.00000 -0.00120 -0.00119 1.50932 A23 1.90110 0.00008 0.00000 0.00239 0.00239 1.90350 A24 1.51132 0.00004 0.00000 -0.00115 -0.00115 1.51018 A25 0.92213 0.00015 0.00000 0.01163 0.01168 0.93381 A26 1.02511 0.00016 0.00000 0.01107 0.01109 1.03620 A27 1.02565 0.00014 0.00000 0.01091 0.01094 1.03660 A28 0.94778 0.00012 0.00000 0.00823 0.00824 0.95602 A29 2.08093 -0.00007 0.00000 -0.00471 -0.00488 2.07605 A30 2.08385 -0.00009 0.00000 -0.00598 -0.00612 2.07772 A31 1.44722 0.00013 0.00000 0.00587 0.00586 1.45308 A32 2.19037 0.00032 0.00000 0.01802 0.01814 2.20851 A33 1.99354 0.00005 0.00000 -0.00513 -0.00534 1.98820 A34 2.27552 0.00009 0.00000 0.01470 0.01475 2.29027 A35 1.52591 -0.00011 0.00000 0.00331 0.00326 1.52917 A36 1.49268 -0.00006 0.00000 0.00369 0.00364 1.49633 A37 1.42829 0.00001 0.00000 0.00676 0.00670 1.43499 A38 2.11833 0.00018 0.00000 0.01775 0.01783 2.13616 A39 0.83448 0.00021 0.00000 0.01176 0.01186 0.84633 A40 0.84382 0.00018 0.00000 0.01144 0.01152 0.85535 A41 0.74356 0.00022 0.00000 0.01102 0.01111 0.75468 A42 0.74336 0.00022 0.00000 0.01107 0.01116 0.75452 A43 0.83438 0.00021 0.00000 0.01182 0.01191 0.84629 A44 1.52568 -0.00012 0.00000 0.00311 0.00306 1.52874 A45 1.42984 0.00000 0.00000 0.00659 0.00653 1.43637 A46 2.18945 0.00032 0.00000 0.01816 0.01828 2.20772 A47 0.84387 0.00018 0.00000 0.01143 0.01151 0.85539 A48 1.49410 -0.00007 0.00000 0.00334 0.00329 1.49740 A49 2.11896 0.00017 0.00000 0.01772 0.01780 2.13676 A50 2.27624 0.00007 0.00000 0.01441 0.01447 2.29071 A51 1.44740 0.00013 0.00000 0.00586 0.00586 1.45326 A52 1.99368 0.00004 0.00000 -0.00524 -0.00545 1.98823 A53 2.08115 -0.00007 0.00000 -0.00473 -0.00490 2.07625 A54 2.08336 -0.00008 0.00000 -0.00576 -0.00590 2.07746 A55 0.92229 0.00015 0.00000 0.01159 0.01164 0.93393 A56 1.02597 0.00013 0.00000 0.01080 0.01083 1.03680 A57 1.69478 -0.00015 0.00000 -0.00597 -0.00596 1.68882 A58 1.89933 0.00009 0.00000 0.00265 0.00265 1.90198 A59 1.02549 0.00015 0.00000 0.01100 0.01102 1.03651 A60 0.94834 0.00011 0.00000 0.00807 0.00807 0.95641 A61 1.88266 -0.00013 0.00000 -0.00681 -0.00684 1.87582 A62 1.50936 0.00005 0.00000 -0.00089 -0.00088 1.50848 A63 1.69418 -0.00013 0.00000 -0.00586 -0.00585 1.68833 A64 1.90047 0.00008 0.00000 0.00247 0.00247 1.90294 A65 1.88317 -0.00015 0.00000 -0.00696 -0.00700 1.87618 A66 1.51053 0.00005 0.00000 -0.00110 -0.00110 1.50943 A67 2.11889 -0.00021 0.00000 -0.00653 -0.00676 2.11213 A68 2.06028 0.00006 0.00000 -0.00011 -0.00013 2.06015 A69 2.06080 0.00005 0.00000 -0.00026 -0.00028 2.06051 A70 0.83430 0.00021 0.00000 0.01182 0.01191 0.84621 A71 0.84423 0.00016 0.00000 0.01130 0.01139 0.85562 A72 1.44687 0.00014 0.00000 0.00595 0.00594 1.45281 A73 2.27548 0.00008 0.00000 0.01444 0.01450 2.28998 A74 0.74356 0.00022 0.00000 0.01109 0.01118 0.75474 A75 2.18990 0.00033 0.00000 0.01806 0.01817 2.20808 A76 1.52602 -0.00012 0.00000 0.00308 0.00304 1.52907 A77 1.42985 -0.00003 0.00000 0.00670 0.00665 1.43651 A78 1.49223 -0.00004 0.00000 0.00357 0.00352 1.49576 A79 2.11987 0.00014 0.00000 0.01784 0.01792 2.13780 A80 2.08122 -0.00008 0.00000 -0.00497 -0.00513 2.07609 A81 2.08233 -0.00002 0.00000 -0.00525 -0.00542 2.07690 A82 1.99433 0.00000 0.00000 -0.00556 -0.00576 1.98857 D1 3.12020 -0.00020 0.00000 -0.00452 -0.00447 3.11573 D2 0.29566 0.00012 0.00000 0.02021 0.02020 0.31585 D3 2.31826 0.00015 0.00000 0.01911 0.01911 2.33736 D4 1.96767 0.00011 0.00000 0.01488 0.01486 1.98253 D5 -0.56817 -0.00040 0.00000 -0.03756 -0.03746 -0.60564 D6 2.89047 -0.00008 0.00000 -0.01284 -0.01280 2.87767 D7 -1.37012 -0.00005 0.00000 -0.01393 -0.01389 -1.38400 D8 -1.72070 -0.00008 0.00000 -0.01817 -0.01813 -1.73884 D9 1.20734 -0.00022 0.00000 -0.01963 -0.01957 1.18778 D10 -1.61720 0.00010 0.00000 0.00510 0.00510 -1.61210 D11 0.40540 0.00013 0.00000 0.00400 0.00401 0.40941 D12 0.05482 0.00010 0.00000 -0.00023 -0.00024 0.05458 D13 0.80225 -0.00035 0.00000 -0.02365 -0.02360 0.77866 D14 -2.02229 -0.00003 0.00000 0.00107 0.00107 -2.02122 D15 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00029 D16 -0.35028 -0.00004 0.00000 -0.00426 -0.00427 -0.35454 D17 -2.54578 -0.00002 0.00000 0.00142 0.00144 -2.54434 D18 -3.00226 -0.00003 0.00000 0.00006 0.00008 -3.00218 D19 -2.14277 -0.00006 0.00000 -0.00455 -0.00459 -2.14737 D20 1.99496 -0.00009 0.00000 -0.00233 -0.00235 1.99261 D21 -0.40361 0.00005 0.00000 0.00601 0.00608 -0.39753 D22 -0.86009 0.00004 0.00000 0.00466 0.00472 -0.85537 D23 -0.00060 0.00000 0.00000 0.00005 0.00005 -0.00056 D24 -2.14606 -0.00002 0.00000 0.00226 0.00229 -2.14376 D25 -3.09697 -0.00002 0.00000 -0.00086 -0.00089 -3.09785 D26 2.72974 -0.00003 0.00000 -0.00221 -0.00225 2.72749 D27 -2.69396 -0.00006 0.00000 -0.00683 -0.00692 -2.70088 D28 1.44377 -0.00009 0.00000 -0.00461 -0.00468 1.43909 D29 -2.07730 0.00011 0.00000 0.00346 0.00349 -2.07382 D30 -2.53378 0.00010 0.00000 0.00210 0.00213 -2.53166 D31 -1.67430 0.00006 0.00000 -0.00251 -0.00255 -1.67685 D32 2.46343 0.00004 0.00000 -0.00029 -0.00030 2.46313 D33 -2.02106 -0.00012 0.00000 -0.00318 -0.00321 -2.02427 D34 -3.11878 0.00019 0.00000 0.00391 0.00386 -3.11492 D35 0.56841 0.00040 0.00000 0.03722 0.03711 0.60552 D36 -0.80221 0.00035 0.00000 0.02366 0.02361 -0.77860 D37 -1.20538 0.00023 0.00000 0.01963 0.01956 -1.18581 D38 -0.29415 -0.00013 0.00000 -0.02085 -0.02084 -0.31500 D39 -2.89015 0.00008 0.00000 0.01246 0.01241 -2.87774 D40 2.02242 0.00003 0.00000 -0.00110 -0.00109 2.02133 D41 1.61925 -0.00009 0.00000 -0.00513 -0.00514 1.61411 D42 -2.31598 -0.00016 0.00000 -0.01984 -0.01983 -2.33581 D43 1.37121 0.00005 0.00000 0.01347 0.01342 1.38463 D44 0.00060 0.00000 0.00000 -0.00008 -0.00008 0.00051 D45 -0.40257 -0.00012 0.00000 -0.00412 -0.00413 -0.40670 D46 -1.96505 -0.00012 0.00000 -0.01554 -0.01553 -1.98058 D47 1.72214 0.00009 0.00000 0.01777 0.01773 1.73986 D48 0.35152 0.00004 0.00000 0.00421 0.00422 0.35575 D49 -0.05165 -0.00008 0.00000 0.00018 0.00018 -0.05147 D50 -2.69448 -0.00007 0.00000 -0.00681 -0.00690 -2.70138 D51 -1.67471 0.00006 0.00000 -0.00259 -0.00263 -1.67734 D52 -2.14349 -0.00006 0.00000 -0.00456 -0.00460 -2.14809 D53 -0.00117 0.00000 0.00000 0.00018 0.00018 -0.00099 D54 1.44356 -0.00010 0.00000 -0.00477 -0.00484 1.43873 D55 2.46333 0.00003 0.00000 -0.00056 -0.00056 2.46277 D56 1.99456 -0.00009 0.00000 -0.00252 -0.00254 1.99202 D57 -2.14631 -0.00003 0.00000 0.00221 0.00224 -2.14406 D58 -3.09727 -0.00002 0.00000 -0.00089 -0.00091 -3.09818 D59 -2.07750 0.00011 0.00000 0.00332 0.00336 -2.07414 D60 -2.54628 0.00000 0.00000 0.00136 0.00138 -2.54489 D61 -0.40395 0.00005 0.00000 0.00609 0.00616 -0.39779 D62 2.72920 -0.00002 0.00000 -0.00207 -0.00210 2.72709 D63 -2.53422 0.00010 0.00000 0.00215 0.00217 -2.53205 D64 -3.00300 -0.00001 0.00000 0.00018 0.00020 -3.00280 D65 -0.86067 0.00005 0.00000 0.00492 0.00497 -0.85570 D66 -0.92234 0.00025 0.00000 0.01276 0.01288 -0.90945 D67 2.69530 0.00006 0.00000 0.00656 0.00666 2.70196 D68 1.67540 -0.00007 0.00000 0.00225 0.00228 1.67769 D69 -0.00060 0.00000 0.00000 0.00005 0.00005 -0.00056 D70 2.14101 0.00006 0.00000 0.00451 0.00456 2.14557 D71 -1.44206 0.00008 0.00000 0.00426 0.00432 -1.43774 D72 -2.46196 -0.00005 0.00000 -0.00006 -0.00005 -2.46201 D73 2.14522 0.00002 0.00000 -0.00226 -0.00229 2.14293 D74 -1.99635 0.00008 0.00000 0.00221 0.00222 -1.99413 D75 3.09986 0.00001 0.00000 0.00042 0.00045 3.10031 D76 2.07996 -0.00012 0.00000 -0.00390 -0.00392 2.07604 D77 0.40396 -0.00005 0.00000 -0.00610 -0.00616 0.39779 D78 2.54557 0.00001 0.00000 -0.00163 -0.00165 2.54392 D79 -2.72654 0.00002 0.00000 0.00170 0.00173 -2.72481 D80 2.53674 -0.00011 0.00000 -0.00262 -0.00264 2.53410 D81 0.86074 -0.00004 0.00000 -0.00482 -0.00488 0.85586 D82 3.00235 0.00002 0.00000 -0.00035 -0.00037 3.00198 D83 0.40365 -0.00006 0.00000 -0.00603 -0.00610 0.39755 D84 0.86046 -0.00005 0.00000 -0.00483 -0.00489 0.85558 D85 -0.00117 0.00000 0.00000 0.00018 0.00018 -0.00099 D86 2.14384 0.00003 0.00000 -0.00189 -0.00192 2.14192 D87 2.54523 0.00000 0.00000 -0.00118 -0.00120 2.54402 D88 3.00203 0.00001 0.00000 0.00003 0.00001 3.00205 D89 2.14040 0.00006 0.00000 0.00504 0.00508 2.14548 D90 -1.99777 0.00009 0.00000 0.00297 0.00298 -1.99479 D91 3.09955 0.00001 0.00000 0.00068 0.00071 3.10026 D92 -2.72683 0.00002 0.00000 0.00188 0.00192 -2.72490 D93 2.69473 0.00006 0.00000 0.00689 0.00698 2.70171 D94 -1.44345 0.00010 0.00000 0.00482 0.00489 -1.43856 D95 2.07951 -0.00011 0.00000 -0.00348 -0.00352 2.07599 D96 2.53632 -0.00010 0.00000 -0.00228 -0.00231 2.53401 D97 1.67469 -0.00005 0.00000 0.00273 0.00276 1.67745 D98 -2.46349 -0.00002 0.00000 0.00066 0.00066 -2.46283 D99 -2.01922 -0.00012 0.00000 -0.00337 -0.00340 -2.02262 D100 -0.92441 0.00026 0.00000 0.01313 0.01324 -0.91117 D101 0.40575 0.00012 0.00000 0.00383 0.00384 0.40958 D102 0.05545 0.00008 0.00000 -0.00059 -0.00059 0.05486 D103 1.20812 -0.00024 0.00000 -0.01989 -0.01982 1.18829 D104 -1.61585 0.00008 0.00000 0.00473 0.00473 -1.61111 D105 0.00060 0.00000 0.00000 -0.00008 -0.00008 0.00051 D106 -0.34971 -0.00004 0.00000 -0.00450 -0.00451 -0.35422 D107 0.80297 -0.00036 0.00000 -0.02380 -0.02374 0.77922 D108 -2.02100 -0.00003 0.00000 0.00082 0.00082 -2.02019 D109 2.31823 0.00015 0.00000 0.01933 0.01932 2.33755 D110 1.96793 0.00011 0.00000 0.01492 0.01490 1.98282 D111 3.12060 -0.00021 0.00000 -0.00439 -0.00434 3.11626 D112 0.29663 0.00011 0.00000 0.02023 0.02022 0.31685 D113 -1.36917 -0.00005 0.00000 -0.01381 -0.01376 -1.38293 D114 -1.71948 -0.00009 0.00000 -0.01822 -0.01818 -1.73766 D115 -0.56680 -0.00041 0.00000 -0.03752 -0.03742 -0.60422 D116 2.89241 -0.00009 0.00000 -0.01291 -0.01286 2.87955 D117 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00029 D118 -0.40265 -0.00013 0.00000 -0.00426 -0.00427 -0.40691 D119 -2.31609 -0.00016 0.00000 -0.01944 -0.01943 -2.33552 D120 1.37175 0.00005 0.00000 0.01386 0.01381 1.38556 D121 0.35133 0.00003 0.00000 0.00419 0.00420 0.35553 D122 -0.05163 -0.00010 0.00000 -0.00005 -0.00005 -0.05167 D123 -1.96507 -0.00013 0.00000 -0.01523 -0.01521 -1.98028 D124 1.72277 0.00008 0.00000 0.01806 0.01803 1.74080 D125 -0.80275 0.00035 0.00000 0.02376 0.02371 -0.77904 D126 -1.20570 0.00022 0.00000 0.01952 0.01946 -1.18624 D127 -3.11915 0.00020 0.00000 0.00434 0.00430 -3.11485 D128 0.56870 0.00040 0.00000 0.03764 0.03754 0.60623 D129 2.02113 0.00004 0.00000 -0.00084 -0.00083 2.02030 D130 1.61817 -0.00010 0.00000 -0.00508 -0.00508 1.61310 D131 -0.29527 -0.00012 0.00000 -0.02025 -0.02024 -0.31551 D132 -2.89061 0.00008 0.00000 0.01304 0.01300 -2.87761 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048242 0.001800 NO RMS Displacement 0.008701 0.001200 NO Predicted change in Energy=-7.038592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991647 -1.208016 0.240017 2 1 0 1.311235 -2.124593 -0.223355 3 1 0 0.858825 -1.280608 1.303744 4 6 0 1.403417 -0.000334 -0.305641 5 6 0 0.991939 1.207842 0.238957 6 1 0 1.768853 -0.000675 -1.317612 7 1 0 1.311110 2.123950 -0.225641 8 1 0 0.858783 1.282205 1.302512 9 6 0 -0.991821 -1.207579 -0.240094 10 1 0 -1.311514 -2.124272 0.222957 11 1 0 -0.858076 -1.280364 -1.303688 12 6 0 -1.403258 0.000021 0.305767 13 6 0 -0.991884 1.208149 -0.239138 14 1 0 -1.767742 -0.000600 1.318083 15 1 0 -1.310647 2.124345 0.225560 16 1 0 -0.860110 1.281761 -1.302919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075622 0.000000 3 H 1.074442 1.802503 0.000000 4 C 1.387729 2.127850 2.127393 0.000000 5 C 2.415858 3.379468 2.709958 1.387656 0.000000 6 H 2.118473 2.432661 3.055795 1.075932 2.118258 7 H 3.379481 4.248543 3.759600 2.127793 1.075628 8 H 2.710673 3.760220 2.562813 2.127836 1.074434 9 C 2.040749 2.478965 2.411153 2.683077 3.162127 10 H 2.478784 2.660453 2.567147 3.487317 4.050819 11 H 2.410339 2.566272 3.121930 2.783689 3.463160 12 C 2.683141 3.487467 2.784419 2.872497 2.683330 13 C 3.162568 4.051145 3.464032 2.683713 2.040619 14 H 3.199111 4.045674 2.921896 3.562685 3.200107 15 H 4.050357 5.012909 4.178850 3.487488 2.478317 16 H 3.465349 4.181321 4.039203 2.786015 2.411002 6 7 8 9 10 6 H 0.000000 7 H 2.432274 0.000000 8 H 3.055987 1.802328 0.000000 9 C 3.199841 4.050035 3.464591 0.000000 10 H 4.046194 5.012663 4.180875 1.075615 0.000000 11 H 2.922080 4.178146 4.038148 1.074438 1.802341 12 C 3.563376 3.487300 2.784659 1.387638 2.127885 13 C 3.200942 2.478438 2.409799 2.415728 3.379457 14 H 4.410714 4.046743 2.923091 2.118199 2.432576 15 H 4.047272 2.660299 2.564264 3.379378 4.248618 16 H 2.925116 2.565931 3.121356 2.709937 3.759405 11 12 13 14 15 11 H 0.000000 12 C 2.127664 0.000000 13 C 2.709957 1.387704 0.000000 14 H 3.055973 1.075934 2.118483 0.000000 15 H 3.759716 2.127854 1.075625 2.432680 0.000000 16 H 2.562126 2.127378 1.074437 3.055798 1.802548 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 0.990180 -1.205991 0.255854 2 1 0 1.319051 -2.121877 -0.202361 3 1 0 0.840513 -1.278911 1.317319 4 6 0 1.408102 0.002574 -0.283130 5 6 0 0.985445 1.209862 0.254835 6 1 0 1.789678 0.003045 -1.289127 7 1 0 1.310093 2.126656 -0.204586 8 1 0 0.835140 1.283896 1.316125 9 6 0 -0.985352 -1.209670 -0.255920 10 1 0 -1.310496 -2.127052 0.201945 11 1 0 -0.834461 -1.282125 -1.317240 12 6 0 -1.407987 -0.002959 0.283308 13 6 0 -0.990473 1.206052 -0.254929 14 1 0 -1.788614 -0.004389 1.289665 15 1 0 -1.318540 2.121558 0.204625 16 1 0 -0.841855 1.279990 -1.316466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5781704 4.0034031 2.4588777 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3591694591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619202991 A.U. after 10 cycles Convg = 0.7094D-08 -V/T = 2.0017 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 -0.001246084 0.000410368 -0.000214794 2 1 -0.000603092 -0.000279376 -0.000199495 3 1 -0.000373548 0.000040655 -0.000278975 4 6 0.001828924 -0.000019505 -0.000514419 5 6 -0.001359920 -0.000252247 -0.000207323 6 1 0.000204771 -0.000013999 0.000029623 7 1 -0.000561881 0.000267753 -0.000196066 8 1 -0.000282954 -0.000118213 -0.000261970 9 6 0.001348576 0.000264725 0.000206188 10 1 0.000595932 -0.000271659 0.000224815 11 1 0.000282843 0.000094011 0.000264674 12 6 -0.001817589 0.000013155 0.000528418 13 6 0.001283814 -0.000380610 0.000210129 14 1 -0.000240695 0.000016812 -0.000041698 15 1 0.000569611 0.000272821 0.000177468 16 1 0.000371293 -0.000044690 0.000273425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828924 RMS 0.000601389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000375457 RMS 0.000122868 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02296 0.00670 0.01746 0.01888 0.02041 Eigenvalues --- 0.02406 0.03252 0.03720 0.03735 0.04005 Eigenvalues --- 0.04165 0.04190 0.04434 0.04887 0.04948 Eigenvalues --- 0.04975 0.05183 0.05761 0.05968 0.06130 Eigenvalues --- 0.06778 0.06786 0.06797 0.09591 0.10198 Eigenvalues --- 0.10304 0.10554 0.12733 0.24792 0.24935 Eigenvalues --- 0.25069 0.26264 0.27029 0.27574 0.28033 Eigenvalues --- 0.28281 0.31764 0.32366 0.32542 0.33119 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31375 0.31347 -0.23660 0.23627 -0.23608 R8 R25 R6 R22 R9 1 0.23583 -0.16390 0.16371 -0.16094 0.16062 RFO step: Lambda0=1.001968369D-10 Lambda=-1.63386889D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00395866 RMS(Int)= 0.00002307 Iteration 2 RMS(Cart)= 0.00001432 RMS(Int)= 0.00001600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03263 0.00023 0.00000 0.00043 0.00040 2.03303 R2 2.03040 -0.00001 0.00000 -0.00001 -0.00003 2.03037 R3 2.62243 0.00016 0.00000 0.00270 0.00270 2.62513 R4 3.85646 -0.00027 0.00000 -0.04106 -0.04107 3.81538 R5 4.68422 -0.00029 0.00000 -0.03418 -0.03418 4.65005 R6 4.55488 -0.00035 0.00000 -0.03236 -0.03236 4.52252 R7 5.07040 0.00016 0.00000 -0.02112 -0.02112 5.04929 R8 4.68456 -0.00031 0.00000 -0.03451 -0.03451 4.65006 R9 4.55642 -0.00038 0.00000 -0.03283 -0.03283 4.52359 R10 5.26179 -0.00005 0.00000 -0.01726 -0.01724 5.24455 R11 2.62229 0.00020 0.00000 0.00281 0.00280 2.62509 R12 2.03322 0.00004 0.00000 0.00011 0.00011 2.03333 R13 5.07028 0.00017 0.00000 -0.02093 -0.02093 5.04935 R14 5.26041 -0.00005 0.00000 -0.01695 -0.01693 5.24348 R15 5.07148 0.00016 0.00000 -0.02122 -0.02122 5.05026 R16 5.26481 -0.00005 0.00000 -0.01753 -0.01751 5.24729 R17 2.03264 0.00022 0.00000 0.00040 0.00037 2.03301 R18 2.03039 -0.00004 0.00000 0.00000 -0.00001 2.03037 R19 5.07076 0.00018 0.00000 -0.02096 -0.02096 5.04980 R20 3.85621 -0.00027 0.00000 -0.04099 -0.04101 3.81521 R21 4.68334 -0.00030 0.00000 -0.03413 -0.03412 4.64922 R22 4.55613 -0.00037 0.00000 -0.03273 -0.03273 4.52340 R23 4.68357 -0.00029 0.00000 -0.03383 -0.03383 4.64974 R24 5.26224 -0.00005 0.00000 -0.01729 -0.01727 5.24497 R25 4.55386 -0.00035 0.00000 -0.03226 -0.03226 4.52160 R26 2.03262 0.00022 0.00000 0.00041 0.00038 2.03300 R27 2.03039 -0.00003 0.00000 0.00000 -0.00002 2.03038 R28 2.62226 0.00020 0.00000 0.00280 0.00280 2.62505 R29 2.62238 0.00017 0.00000 0.00274 0.00274 2.62512 R30 2.03322 0.00004 0.00000 0.00011 0.00011 2.03333 R31 2.03264 0.00023 0.00000 0.00042 0.00040 2.03303 R32 2.03039 -0.00001 0.00000 -0.00001 -0.00003 2.03036 A1 1.98849 0.00001 0.00000 -0.00225 -0.00226 1.98623 A2 2.07605 -0.00007 0.00000 -0.00134 -0.00136 2.07468 A3 1.52890 -0.00018 0.00000 -0.00144 -0.00145 1.52745 A4 1.49726 -0.00012 0.00000 0.00005 0.00003 1.49730 A5 2.29084 -0.00011 0.00000 0.00381 0.00381 2.29465 A6 2.07688 0.00008 0.00000 -0.00222 -0.00224 2.07464 A7 1.43738 -0.00012 0.00000 0.00079 0.00077 1.43815 A8 2.13787 -0.00004 0.00000 0.00567 0.00569 2.14357 A9 2.20766 0.00024 0.00000 0.00988 0.00991 2.21757 A10 1.45319 0.00020 0.00000 0.00449 0.00449 1.45768 A11 0.75460 0.00010 0.00000 0.00529 0.00532 0.75992 A12 0.84632 0.00007 0.00000 0.00517 0.00519 0.85151 A13 0.85560 0.00005 0.00000 0.00467 0.00469 0.86029 A14 2.11227 -0.00025 0.00000 -0.00461 -0.00467 2.10759 A15 2.06046 0.00009 0.00000 0.00028 0.00027 2.06074 A16 1.68837 -0.00020 0.00000 -0.00447 -0.00448 1.68389 A17 1.87566 -0.00016 0.00000 -0.00473 -0.00474 1.87091 A18 2.06022 0.00009 0.00000 0.00049 0.00048 2.06070 A19 1.68852 -0.00019 0.00000 -0.00442 -0.00442 1.68410 A20 1.87566 -0.00017 0.00000 -0.00479 -0.00480 1.87086 A21 1.90291 0.00008 0.00000 0.00188 0.00188 1.90479 A22 1.50932 0.00009 0.00000 0.00053 0.00053 1.50986 A23 1.90350 0.00009 0.00000 0.00191 0.00191 1.90540 A24 1.51018 0.00009 0.00000 0.00052 0.00052 1.51070 A25 0.93381 -0.00003 0.00000 0.00396 0.00396 0.93777 A26 1.03620 -0.00001 0.00000 0.00400 0.00400 1.04020 A27 1.03660 -0.00002 0.00000 0.00381 0.00381 1.04041 A28 0.95602 0.00000 0.00000 0.00298 0.00298 0.95900 A29 2.07605 -0.00007 0.00000 -0.00130 -0.00133 2.07472 A30 2.07772 0.00003 0.00000 -0.00278 -0.00280 2.07492 A31 1.45308 0.00019 0.00000 0.00441 0.00442 1.45750 A32 2.20851 0.00023 0.00000 0.00967 0.00970 2.21821 A33 1.98820 0.00005 0.00000 -0.00195 -0.00197 1.98622 A34 2.29027 -0.00010 0.00000 0.00417 0.00417 2.29444 A35 1.52917 -0.00016 0.00000 -0.00117 -0.00118 1.52799 A36 1.49633 -0.00012 0.00000 0.00034 0.00032 1.49665 A37 1.43499 -0.00008 0.00000 0.00131 0.00130 1.43629 A38 2.13616 -0.00001 0.00000 0.00604 0.00606 2.14221 A39 0.84633 0.00006 0.00000 0.00512 0.00513 0.85146 A40 0.85535 0.00006 0.00000 0.00479 0.00480 0.86015 A41 0.75468 0.00010 0.00000 0.00525 0.00527 0.75995 A42 0.75452 0.00010 0.00000 0.00529 0.00532 0.75984 A43 0.84629 0.00006 0.00000 0.00516 0.00517 0.85147 A44 1.52874 -0.00017 0.00000 -0.00128 -0.00129 1.52745 A45 1.43637 -0.00009 0.00000 0.00115 0.00114 1.43751 A46 2.20772 0.00023 0.00000 0.00980 0.00984 2.21756 A47 0.85539 0.00006 0.00000 0.00478 0.00480 0.86019 A48 1.49740 -0.00013 0.00000 0.00006 0.00005 1.49745 A49 2.13676 -0.00001 0.00000 0.00600 0.00602 2.14279 A50 2.29071 -0.00011 0.00000 0.00396 0.00396 2.29467 A51 1.45326 0.00019 0.00000 0.00440 0.00441 1.45767 A52 1.98823 0.00005 0.00000 -0.00197 -0.00200 1.98624 A53 2.07625 -0.00007 0.00000 -0.00133 -0.00136 2.07489 A54 2.07746 0.00003 0.00000 -0.00267 -0.00269 2.07477 A55 0.93393 -0.00004 0.00000 0.00393 0.00392 0.93785 A56 1.03680 -0.00003 0.00000 0.00374 0.00373 1.04053 A57 1.68882 -0.00020 0.00000 -0.00453 -0.00453 1.68429 A58 1.90198 0.00009 0.00000 0.00214 0.00214 1.90412 A59 1.03651 -0.00001 0.00000 0.00393 0.00392 1.04043 A60 0.95641 0.00000 0.00000 0.00286 0.00285 0.95926 A61 1.87582 -0.00016 0.00000 -0.00478 -0.00479 1.87103 A62 1.50848 0.00010 0.00000 0.00076 0.00077 1.50925 A63 1.68833 -0.00019 0.00000 -0.00440 -0.00441 1.68392 A64 1.90294 0.00009 0.00000 0.00195 0.00195 1.90489 A65 1.87618 -0.00018 0.00000 -0.00491 -0.00492 1.87126 A66 1.50943 0.00010 0.00000 0.00059 0.00059 1.51002 A67 2.11213 -0.00025 0.00000 -0.00454 -0.00460 2.10753 A68 2.06015 0.00009 0.00000 0.00044 0.00043 2.06058 A69 2.06051 0.00009 0.00000 0.00028 0.00027 2.06079 A70 0.84621 0.00007 0.00000 0.00516 0.00518 0.85139 A71 0.85562 0.00005 0.00000 0.00465 0.00466 0.86028 A72 1.45281 0.00020 0.00000 0.00452 0.00452 1.45733 A73 2.28998 -0.00010 0.00000 0.00404 0.00404 2.29401 A74 0.75474 0.00010 0.00000 0.00526 0.00529 0.76002 A75 2.20808 0.00024 0.00000 0.00978 0.00981 2.21788 A76 1.52907 -0.00017 0.00000 -0.00132 -0.00133 1.52774 A77 1.43651 -0.00012 0.00000 0.00094 0.00093 1.43744 A78 1.49576 -0.00011 0.00000 0.00034 0.00033 1.49609 A79 2.13780 -0.00004 0.00000 0.00572 0.00574 2.14353 A80 2.07609 -0.00007 0.00000 -0.00143 -0.00146 2.07463 A81 2.07690 0.00008 0.00000 -0.00221 -0.00223 2.07467 A82 1.98857 0.00001 0.00000 -0.00225 -0.00226 1.98631 D1 3.11573 -0.00024 0.00000 -0.00500 -0.00497 3.11076 D2 0.31585 -0.00004 0.00000 0.00751 0.00752 0.32337 D3 2.33736 -0.00003 0.00000 0.00700 0.00701 2.34437 D4 1.98253 0.00000 0.00000 0.00556 0.00556 1.98809 D5 -0.60564 -0.00019 0.00000 -0.01650 -0.01647 -0.62210 D6 2.87767 0.00001 0.00000 -0.00398 -0.00398 2.87369 D7 -1.38400 0.00002 0.00000 -0.00449 -0.00449 -1.38849 D8 -1.73884 0.00005 0.00000 -0.00594 -0.00594 -1.74477 D9 1.18778 -0.00012 0.00000 -0.01005 -0.01002 1.17775 D10 -1.61210 0.00008 0.00000 0.00247 0.00247 -1.60963 D11 0.40941 0.00009 0.00000 0.00196 0.00196 0.41136 D12 0.05458 0.00013 0.00000 0.00051 0.00051 0.05508 D13 0.77866 -0.00021 0.00000 -0.01202 -0.01200 0.76666 D14 -2.02122 -0.00001 0.00000 0.00049 0.00049 -2.02073 D15 0.00029 0.00000 0.00000 -0.00002 -0.00002 0.00027 D16 -0.35454 0.00004 0.00000 -0.00146 -0.00147 -0.35601 D17 -2.54434 -0.00005 0.00000 -0.00113 -0.00113 -2.54546 D18 -3.00218 -0.00005 0.00000 -0.00177 -0.00177 -3.00395 D19 -2.14737 -0.00005 0.00000 -0.00408 -0.00410 -2.15146 D20 1.99261 -0.00009 0.00000 -0.00297 -0.00298 1.98964 D21 -0.39753 0.00000 0.00000 0.00299 0.00301 -0.39452 D22 -0.85537 0.00000 0.00000 0.00234 0.00236 -0.85301 D23 -0.00056 0.00000 0.00000 0.00004 0.00004 -0.00052 D24 -2.14376 -0.00004 0.00000 0.00115 0.00116 -2.14261 D25 -3.09785 -0.00001 0.00000 -0.00047 -0.00049 -3.09834 D26 2.72749 -0.00001 0.00000 -0.00112 -0.00114 2.72635 D27 -2.70088 -0.00001 0.00000 -0.00343 -0.00346 -2.70434 D28 1.43909 -0.00005 0.00000 -0.00232 -0.00234 1.43675 D29 -2.07382 0.00008 0.00000 0.00219 0.00220 -2.07162 D30 -2.53166 0.00008 0.00000 0.00155 0.00155 -2.53011 D31 -1.67685 0.00008 0.00000 -0.00076 -0.00078 -1.67762 D32 2.46313 0.00004 0.00000 0.00035 0.00035 2.46348 D33 -2.02427 -0.00011 0.00000 -0.00252 -0.00253 -2.02679 D34 -3.11492 0.00024 0.00000 0.00464 0.00460 -3.11032 D35 0.60552 0.00020 0.00000 0.01650 0.01647 0.62199 D36 -0.77860 0.00021 0.00000 0.01205 0.01202 -0.76658 D37 -1.18581 0.00013 0.00000 0.00996 0.00993 -1.17588 D38 -0.31500 0.00004 0.00000 -0.00792 -0.00792 -0.32292 D39 -2.87774 0.00000 0.00000 0.00395 0.00394 -2.87380 D40 2.02133 0.00001 0.00000 -0.00051 -0.00051 2.02081 D41 1.61411 -0.00007 0.00000 -0.00260 -0.00260 1.61152 D42 -2.33581 0.00002 0.00000 -0.00749 -0.00749 -2.34331 D43 1.38463 -0.00002 0.00000 0.00437 0.00437 1.38900 D44 0.00051 0.00000 0.00000 -0.00008 -0.00008 0.00043 D45 -0.40670 -0.00009 0.00000 -0.00217 -0.00217 -0.40887 D46 -1.98058 -0.00001 0.00000 -0.00602 -0.00602 -1.98660 D47 1.73986 -0.00005 0.00000 0.00585 0.00584 1.74571 D48 0.35575 -0.00003 0.00000 0.00139 0.00139 0.35714 D49 -0.05147 -0.00012 0.00000 -0.00070 -0.00069 -0.05216 D50 -2.70138 -0.00001 0.00000 -0.00333 -0.00337 -2.70475 D51 -1.67734 0.00007 0.00000 -0.00072 -0.00073 -1.67807 D52 -2.14809 -0.00004 0.00000 -0.00394 -0.00396 -2.15205 D53 -0.00099 0.00000 0.00000 0.00016 0.00016 -0.00083 D54 1.43873 -0.00006 0.00000 -0.00241 -0.00243 1.43630 D55 2.46277 0.00003 0.00000 0.00020 0.00020 2.46297 D56 1.99202 -0.00009 0.00000 -0.00302 -0.00302 1.98900 D57 -2.14406 -0.00004 0.00000 0.00109 0.00110 -2.14297 D58 -3.09818 -0.00001 0.00000 -0.00043 -0.00044 -3.09863 D59 -2.07414 0.00008 0.00000 0.00219 0.00219 -2.07195 D60 -2.54489 -0.00004 0.00000 -0.00104 -0.00103 -2.54593 D61 -0.39779 0.00000 0.00000 0.00307 0.00309 -0.39470 D62 2.72709 -0.00001 0.00000 -0.00097 -0.00099 2.72611 D63 -2.53205 0.00008 0.00000 0.00164 0.00165 -2.53040 D64 -3.00280 -0.00004 0.00000 -0.00158 -0.00158 -3.00438 D65 -0.85570 0.00001 0.00000 0.00253 0.00254 -0.85316 D66 -0.90945 0.00012 0.00000 0.00578 0.00580 -0.90366 D67 2.70196 0.00001 0.00000 0.00317 0.00321 2.70517 D68 1.67769 -0.00008 0.00000 0.00054 0.00056 1.67825 D69 -0.00056 0.00000 0.00000 0.00004 0.00004 -0.00052 D70 2.14557 0.00005 0.00000 0.00413 0.00415 2.14972 D71 -1.43774 0.00004 0.00000 0.00200 0.00202 -1.43572 D72 -2.46201 -0.00005 0.00000 -0.00063 -0.00063 -2.46264 D73 2.14293 0.00004 0.00000 -0.00114 -0.00115 2.14178 D74 -1.99413 0.00009 0.00000 0.00296 0.00296 -1.99117 D75 3.10031 0.00001 0.00000 0.00007 0.00009 3.10040 D76 2.07604 -0.00008 0.00000 -0.00256 -0.00256 2.07348 D77 0.39779 0.00000 0.00000 -0.00307 -0.00309 0.39471 D78 2.54392 0.00005 0.00000 0.00103 0.00103 2.54495 D79 -2.72481 0.00000 0.00000 0.00066 0.00068 -2.72413 D80 2.53410 -0.00009 0.00000 -0.00197 -0.00197 2.53213 D81 0.85586 0.00000 0.00000 -0.00248 -0.00250 0.85336 D82 3.00198 0.00004 0.00000 0.00162 0.00162 3.00360 D83 0.39755 -0.00001 0.00000 -0.00300 -0.00302 0.39453 D84 0.85558 -0.00001 0.00000 -0.00245 -0.00246 0.85311 D85 -0.00099 0.00000 0.00000 0.00016 0.00016 -0.00083 D86 2.14192 0.00005 0.00000 -0.00078 -0.00079 2.14113 D87 2.54402 0.00004 0.00000 0.00124 0.00123 2.54526 D88 3.00205 0.00004 0.00000 0.00179 0.00179 3.00384 D89 2.14548 0.00005 0.00000 0.00440 0.00442 2.14990 D90 -1.99479 0.00009 0.00000 0.00346 0.00346 -1.99133 D91 3.10026 0.00000 0.00000 0.00022 0.00023 3.10049 D92 -2.72490 0.00000 0.00000 0.00077 0.00079 -2.72411 D93 2.70171 0.00001 0.00000 0.00338 0.00342 2.70513 D94 -1.43856 0.00006 0.00000 0.00244 0.00246 -1.43610 D95 2.07599 -0.00008 0.00000 -0.00235 -0.00236 2.07364 D96 2.53401 -0.00008 0.00000 -0.00180 -0.00180 2.53221 D97 1.67745 -0.00007 0.00000 0.00082 0.00083 1.67827 D98 -2.46283 -0.00003 0.00000 -0.00013 -0.00013 -2.46295 D99 -2.02262 -0.00011 0.00000 -0.00271 -0.00271 -2.02532 D100 -0.91117 0.00013 0.00000 0.00605 0.00606 -0.90511 D101 0.40958 0.00008 0.00000 0.00183 0.00183 0.41141 D102 0.05486 0.00011 0.00000 0.00027 0.00026 0.05512 D103 1.18829 -0.00013 0.00000 -0.01027 -0.01024 1.17805 D104 -1.61111 0.00007 0.00000 0.00218 0.00218 -1.60893 D105 0.00051 0.00000 0.00000 -0.00008 -0.00008 0.00043 D106 -0.35422 0.00003 0.00000 -0.00165 -0.00165 -0.35587 D107 0.77922 -0.00022 0.00000 -0.01218 -0.01215 0.76707 D108 -2.02019 -0.00002 0.00000 0.00027 0.00027 -2.01992 D109 2.33755 -0.00003 0.00000 0.00707 0.00707 2.34462 D110 1.98282 0.00000 0.00000 0.00550 0.00550 1.98833 D111 3.11626 -0.00025 0.00000 -0.00503 -0.00500 3.11126 D112 0.31685 -0.00005 0.00000 0.00742 0.00742 0.32428 D113 -1.38293 0.00001 0.00000 -0.00469 -0.00469 -1.38762 D114 -1.73766 0.00004 0.00000 -0.00626 -0.00625 -1.74391 D115 -0.60422 -0.00020 0.00000 -0.01679 -0.01676 -0.62098 D116 2.87955 0.00000 0.00000 -0.00434 -0.00433 2.87522 D117 0.00029 0.00000 0.00000 -0.00002 -0.00002 0.00027 D118 -0.40691 -0.00010 0.00000 -0.00223 -0.00223 -0.40914 D119 -2.33552 0.00002 0.00000 -0.00729 -0.00729 -2.34281 D120 1.38556 -0.00002 0.00000 0.00437 0.00437 1.38993 D121 0.35553 -0.00004 0.00000 0.00140 0.00140 0.35693 D122 -0.05167 -0.00013 0.00000 -0.00081 -0.00081 -0.05248 D123 -1.98028 -0.00001 0.00000 -0.00587 -0.00587 -1.98615 D124 1.74080 -0.00005 0.00000 0.00579 0.00579 1.74659 D125 -0.77904 0.00021 0.00000 0.01214 0.01211 -0.76693 D126 -1.18624 0.00012 0.00000 0.00992 0.00990 -1.17635 D127 -3.11485 0.00024 0.00000 0.00486 0.00483 -3.11001 D128 0.60623 0.00020 0.00000 0.01652 0.01649 0.62272 D129 2.02030 0.00002 0.00000 -0.00029 -0.00029 2.02001 D130 1.61310 -0.00008 0.00000 -0.00250 -0.00250 1.61060 D131 -0.31551 0.00004 0.00000 -0.00756 -0.00756 -0.32307 D132 -2.87761 0.00000 0.00000 0.00410 0.00410 -2.87352 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019767 0.001800 NO RMS Displacement 0.003959 0.001200 NO Predicted change in Energy=-8.320804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981259 -1.207574 0.236930 2 1 0 1.301891 -2.124800 -0.224922 3 1 0 0.851551 -1.280118 1.301030 4 6 0 1.401400 -0.000236 -0.306742 5 6 0 0.981502 1.207618 0.235921 6 1 0 1.767525 -0.000671 -1.318527 7 1 0 1.301954 2.124406 -0.226907 8 1 0 0.851622 1.281322 1.299920 9 6 0 -0.981361 -1.207369 -0.236929 10 1 0 -1.302127 -2.124655 0.224674 11 1 0 -0.850999 -1.279828 -1.300956 12 6 0 -1.401242 -0.000008 0.306790 13 6 0 -0.981443 1.207757 -0.236183 14 1 0 -1.766616 -0.000452 1.318850 15 1 0 -1.301474 2.124581 0.226887 16 1 0 -0.852683 1.281261 -1.300327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075833 0.000000 3 H 1.074428 1.801339 0.000000 4 C 1.389159 2.128467 2.127290 0.000000 5 C 2.415192 3.379354 2.709276 1.389139 0.000000 6 H 2.119971 2.434073 3.055826 1.075991 2.119929 7 H 3.379361 4.249206 3.758755 2.128465 1.075824 8 H 2.709494 3.758930 2.561441 2.127442 1.074428 9 C 2.019015 2.460704 2.393779 2.672002 3.147790 10 H 2.460698 2.642545 2.551492 3.479169 4.039694 11 H 2.393216 2.550836 3.109503 2.774728 3.450715 12 C 2.671967 3.479136 2.775297 2.869011 2.672238 13 C 3.147993 4.039762 3.451437 2.672483 2.018920 14 H 3.190378 4.038790 2.914218 3.560741 3.191289 15 H 4.039087 5.003886 4.169086 3.479243 2.460261 16 H 3.452651 4.171323 4.028913 2.776749 2.393683 6 7 8 9 10 6 H 0.000000 7 H 2.433997 0.000000 8 H 3.055920 1.801329 0.000000 9 C 3.190979 4.039103 3.451857 0.000000 10 H 4.039250 5.003966 4.170788 1.075817 0.000000 11 H 2.914313 4.168644 4.027774 1.074429 1.801332 12 C 3.561284 3.479258 2.775520 1.389119 2.128542 13 C 3.191958 2.460535 2.392729 2.415127 3.379379 14 H 4.409752 4.039864 2.915214 2.119841 2.434176 15 H 4.040267 2.642681 2.549178 3.379273 4.249236 16 H 2.917048 2.550605 3.109010 2.709364 3.758709 11 12 13 14 15 11 H 0.000000 12 C 2.127335 0.000000 13 C 2.709029 1.389154 0.000000 14 H 3.055903 1.075994 2.119999 0.000000 15 H 3.758621 2.128431 1.075834 2.434030 0.000000 16 H 2.561089 2.127298 1.074423 3.055839 1.801384 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 0.978008 -1.206247 0.256481 2 1 0 1.309112 -2.122983 -0.198910 3 1 0 0.827153 -1.279053 1.317772 4 6 0 1.407222 0.001726 -0.278626 5 6 0 0.974845 1.208943 0.255587 6 1 0 1.793505 0.001885 -1.282888 7 1 0 1.303185 2.126219 -0.200698 8 1 0 0.823611 1.282385 1.316780 9 6 0 -0.974743 -1.208789 -0.256526 10 1 0 -1.303372 -2.126563 0.198529 11 1 0 -0.823029 -1.280984 -1.317737 12 6 0 -1.407124 -0.002065 0.278745 13 6 0 -0.978267 1.206335 -0.255672 14 1 0 -1.792660 -0.003101 1.283296 15 1 0 -1.308793 2.122669 0.200949 16 1 0 -0.828359 1.280100 -1.317025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829679 4.0468425 2.4747037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8295011705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619291687 A.U. after 9 cycles Convg = 0.8285D-08 -V/T = 2.0017 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 0.000195857 0.000535340 0.000202344 2 1 -0.000425473 -0.000221937 -0.000164479 3 1 -0.000095142 -0.000001523 -0.000115172 4 6 0.001237529 -0.000002288 -0.000454352 5 6 0.000117356 -0.000500459 0.000226135 6 1 0.000248675 -0.000001951 0.000113623 7 1 -0.000407210 0.000222622 -0.000159440 8 1 -0.000026073 -0.000020387 -0.000107511 9 6 -0.000127645 0.000506503 -0.000220669 10 1 0.000426737 -0.000222208 0.000180129 11 1 0.000031115 0.000005436 0.000109205 12 6 -0.001230046 -0.000004216 0.000461906 13 6 -0.000170216 -0.000523245 -0.000202667 14 1 -0.000274771 0.000009262 -0.000122450 15 1 0.000403372 0.000221559 0.000143328 16 1 0.000095934 -0.000002509 0.000110071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237529 RMS 0.000354727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212721 RMS 0.000082213 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02287 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02391 0.03236 0.03704 0.03714 0.04012 Eigenvalues --- 0.04158 0.04191 0.04426 0.04871 0.04952 Eigenvalues --- 0.04974 0.05185 0.05787 0.05983 0.06115 Eigenvalues --- 0.06791 0.06810 0.06834 0.09617 0.10208 Eigenvalues --- 0.10345 0.10573 0.12775 0.24743 0.24873 Eigenvalues --- 0.25009 0.26200 0.26942 0.27504 0.27952 Eigenvalues --- 0.28210 0.31692 0.32324 0.32454 0.33063 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31420 0.31375 -0.23643 0.23595 -0.23591 R8 R25 R6 R22 R9 1 0.23550 -0.16391 0.16358 -0.16094 0.16049 RFO step: Lambda0=7.560542296D-11 Lambda=-1.71242906D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070562 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00012 0.00000 0.00013 0.00013 2.03315 R2 2.03037 -0.00004 0.00000 -0.00017 -0.00017 2.03021 R3 2.62513 -0.00005 0.00000 0.00029 0.00029 2.62543 R4 3.81538 0.00007 0.00000 -0.00146 -0.00146 3.81392 R5 4.65005 -0.00005 0.00000 -0.00331 -0.00331 4.64673 R6 4.52252 -0.00008 0.00000 -0.00278 -0.00278 4.51974 R7 5.04929 0.00020 0.00000 0.00158 0.00158 5.05087 R8 4.65006 -0.00006 0.00000 -0.00337 -0.00337 4.64669 R9 4.52359 -0.00009 0.00000 -0.00315 -0.00316 4.52043 R10 5.24455 0.00004 0.00000 -0.00049 -0.00049 5.24406 R11 2.62509 -0.00003 0.00000 0.00032 0.00032 2.62541 R12 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R13 5.04935 0.00021 0.00000 0.00164 0.00164 5.05099 R14 5.24348 0.00005 0.00000 -0.00009 -0.00009 5.24339 R15 5.05026 0.00020 0.00000 0.00151 0.00151 5.05177 R16 5.24729 0.00004 0.00000 -0.00070 -0.00070 5.24659 R17 2.03301 0.00011 0.00000 0.00013 0.00013 2.03314 R18 2.03037 -0.00006 0.00000 -0.00016 -0.00016 2.03021 R19 5.04980 0.00021 0.00000 0.00161 0.00161 5.05141 R20 3.81521 0.00007 0.00000 -0.00143 -0.00143 3.81378 R21 4.64922 -0.00005 0.00000 -0.00321 -0.00321 4.64601 R22 4.52340 -0.00009 0.00000 -0.00313 -0.00313 4.52028 R23 4.64974 -0.00004 0.00000 -0.00319 -0.00319 4.64655 R24 5.24497 0.00005 0.00000 -0.00026 -0.00026 5.24471 R25 4.52160 -0.00007 0.00000 -0.00272 -0.00272 4.51888 R26 2.03300 0.00012 0.00000 0.00013 0.00013 2.03313 R27 2.03038 -0.00006 0.00000 -0.00017 -0.00016 2.03021 R28 2.62505 -0.00003 0.00000 0.00032 0.00032 2.62538 R29 2.62512 -0.00004 0.00000 0.00030 0.00030 2.62542 R30 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R31 2.03303 0.00011 0.00000 0.00013 0.00013 2.03316 R32 2.03036 -0.00004 0.00000 -0.00017 -0.00017 2.03020 A1 1.98623 0.00000 0.00000 -0.00001 -0.00001 1.98622 A2 2.07468 -0.00005 0.00000 0.00045 0.00045 2.07514 A3 1.52745 -0.00014 0.00000 -0.00198 -0.00198 1.52548 A4 1.49730 -0.00010 0.00000 -0.00104 -0.00104 1.49626 A5 2.29465 -0.00015 0.00000 -0.00155 -0.00155 2.29311 A6 2.07464 0.00010 0.00000 0.00002 0.00002 2.07467 A7 1.43815 -0.00010 0.00000 -0.00093 -0.00093 1.43722 A8 2.14357 -0.00008 0.00000 -0.00070 -0.00070 2.14287 A9 2.21757 0.00014 0.00000 0.00189 0.00189 2.21946 A10 1.45768 0.00017 0.00000 0.00161 0.00161 1.45928 A11 0.75992 0.00003 0.00000 0.00053 0.00053 0.76046 A12 0.85151 -0.00002 0.00000 0.00027 0.00027 0.85178 A13 0.86029 -0.00002 0.00000 0.00002 0.00002 0.86031 A14 2.10759 -0.00020 0.00000 -0.00147 -0.00147 2.10613 A15 2.06074 0.00008 0.00000 0.00042 0.00042 2.06116 A16 1.68389 -0.00017 0.00000 -0.00160 -0.00160 1.68229 A17 1.87091 -0.00014 0.00000 -0.00155 -0.00155 1.86937 A18 2.06070 0.00008 0.00000 0.00049 0.00049 2.06119 A19 1.68410 -0.00016 0.00000 -0.00159 -0.00159 1.68250 A20 1.87086 -0.00014 0.00000 -0.00156 -0.00156 1.86929 A21 1.90479 0.00007 0.00000 0.00088 0.00088 1.90567 A22 1.50986 0.00009 0.00000 0.00095 0.00095 1.51080 A23 1.90540 0.00007 0.00000 0.00087 0.00087 1.90627 A24 1.51070 0.00008 0.00000 0.00089 0.00089 1.51159 A25 0.93777 -0.00011 0.00000 -0.00061 -0.00061 0.93716 A26 1.04020 -0.00009 0.00000 -0.00045 -0.00045 1.03974 A27 1.04041 -0.00010 0.00000 -0.00052 -0.00052 1.03989 A28 0.95900 -0.00006 0.00000 -0.00038 -0.00038 0.95862 A29 2.07472 -0.00005 0.00000 0.00043 0.00043 2.07515 A30 2.07492 0.00007 0.00000 -0.00011 -0.00011 2.07481 A31 1.45750 0.00016 0.00000 0.00159 0.00159 1.45909 A32 2.21821 0.00013 0.00000 0.00179 0.00179 2.22000 A33 1.98622 0.00002 0.00000 0.00001 0.00001 1.98623 A34 2.29444 -0.00015 0.00000 -0.00146 -0.00146 2.29297 A35 1.52799 -0.00013 0.00000 -0.00195 -0.00195 1.52605 A36 1.49665 -0.00011 0.00000 -0.00095 -0.00095 1.49570 A37 1.43629 -0.00008 0.00000 -0.00060 -0.00060 1.43569 A38 2.14221 -0.00006 0.00000 -0.00039 -0.00040 2.14182 A39 0.85146 -0.00002 0.00000 0.00026 0.00026 0.85172 A40 0.86015 -0.00001 0.00000 0.00007 0.00006 0.86021 A41 0.75995 0.00003 0.00000 0.00054 0.00054 0.76049 A42 0.75984 0.00003 0.00000 0.00056 0.00056 0.76040 A43 0.85147 -0.00002 0.00000 0.00027 0.00027 0.85174 A44 1.52745 -0.00013 0.00000 -0.00195 -0.00195 1.52550 A45 1.43751 -0.00008 0.00000 -0.00069 -0.00069 1.43681 A46 2.21756 0.00013 0.00000 0.00186 0.00186 2.21942 A47 0.86019 -0.00001 0.00000 0.00006 0.00006 0.86025 A48 1.49745 -0.00011 0.00000 -0.00108 -0.00108 1.49637 A49 2.14279 -0.00006 0.00000 -0.00042 -0.00043 2.14236 A50 2.29467 -0.00015 0.00000 -0.00153 -0.00154 2.29314 A51 1.45767 0.00017 0.00000 0.00158 0.00158 1.45925 A52 1.98624 0.00002 0.00000 0.00002 0.00002 1.98625 A53 2.07489 -0.00005 0.00000 0.00041 0.00041 2.07530 A54 2.07477 0.00007 0.00000 -0.00008 -0.00008 2.07470 A55 0.93785 -0.00011 0.00000 -0.00062 -0.00062 0.93722 A56 1.04053 -0.00010 0.00000 -0.00055 -0.00055 1.03998 A57 1.68429 -0.00017 0.00000 -0.00163 -0.00163 1.68265 A58 1.90412 0.00007 0.00000 0.00100 0.00100 1.90512 A59 1.04043 -0.00009 0.00000 -0.00049 -0.00049 1.03994 A60 0.95926 -0.00006 0.00000 -0.00044 -0.00044 0.95883 A61 1.87103 -0.00014 0.00000 -0.00157 -0.00157 1.86946 A62 1.50925 0.00009 0.00000 0.00103 0.00103 1.51028 A63 1.68392 -0.00017 0.00000 -0.00158 -0.00158 1.68234 A64 1.90489 0.00007 0.00000 0.00090 0.00090 1.90579 A65 1.87126 -0.00015 0.00000 -0.00162 -0.00162 1.86964 A66 1.51002 0.00009 0.00000 0.00096 0.00096 1.51097 A67 2.10753 -0.00020 0.00000 -0.00144 -0.00144 2.10609 A68 2.06058 0.00009 0.00000 0.00048 0.00048 2.06106 A69 2.06079 0.00008 0.00000 0.00041 0.00041 2.06120 A70 0.85139 -0.00002 0.00000 0.00027 0.00027 0.85166 A71 0.86028 -0.00002 0.00000 0.00002 0.00002 0.86030 A72 1.45733 0.00017 0.00000 0.00163 0.00163 1.45896 A73 2.29401 -0.00015 0.00000 -0.00145 -0.00145 2.29256 A74 0.76002 0.00003 0.00000 0.00051 0.00051 0.76054 A75 2.21788 0.00014 0.00000 0.00185 0.00185 2.21973 A76 1.52774 -0.00013 0.00000 -0.00196 -0.00196 1.52578 A77 1.43744 -0.00010 0.00000 -0.00086 -0.00086 1.43658 A78 1.49609 -0.00010 0.00000 -0.00089 -0.00089 1.49519 A79 2.14353 -0.00008 0.00000 -0.00069 -0.00069 2.14284 A80 2.07463 -0.00005 0.00000 0.00043 0.00043 2.07506 A81 2.07467 0.00010 0.00000 0.00003 0.00003 2.07470 A82 1.98631 0.00000 0.00000 -0.00002 -0.00002 1.98629 D1 3.11076 -0.00018 0.00000 -0.00246 -0.00245 3.10831 D2 0.32337 -0.00010 0.00000 -0.00080 -0.00080 0.32257 D3 2.34437 -0.00009 0.00000 -0.00064 -0.00064 2.34373 D4 1.98809 -0.00005 0.00000 -0.00047 -0.00047 1.98762 D5 -0.62210 -0.00009 0.00000 -0.00162 -0.00162 -0.62372 D6 2.87369 0.00000 0.00000 0.00003 0.00003 2.87373 D7 -1.38849 0.00000 0.00000 0.00019 0.00019 -1.38830 D8 -1.74477 0.00005 0.00000 0.00037 0.00037 -1.74441 D9 1.17775 -0.00004 0.00000 -0.00155 -0.00155 1.17621 D10 -1.60963 0.00004 0.00000 0.00010 0.00010 -1.60953 D11 0.41136 0.00005 0.00000 0.00026 0.00026 0.41163 D12 0.05508 0.00009 0.00000 0.00044 0.00044 0.05552 D13 0.76666 -0.00009 0.00000 -0.00183 -0.00182 0.76484 D14 -2.02073 -0.00001 0.00000 -0.00017 -0.00017 -2.02090 D15 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D16 -0.35601 0.00005 0.00000 0.00016 0.00016 -0.35585 D17 -2.54546 -0.00005 0.00000 -0.00121 -0.00121 -2.54667 D18 -3.00395 -0.00006 0.00000 -0.00130 -0.00130 -3.00525 D19 -2.15146 -0.00003 0.00000 -0.00150 -0.00150 -2.15296 D20 1.98964 -0.00007 0.00000 -0.00152 -0.00152 1.98811 D21 -0.39452 -0.00002 0.00000 0.00032 0.00032 -0.39420 D22 -0.85301 -0.00003 0.00000 0.00022 0.00022 -0.85278 D23 -0.00052 0.00000 0.00000 0.00003 0.00003 -0.00049 D24 -2.14261 -0.00004 0.00000 0.00000 0.00000 -2.14260 D25 -3.09834 -0.00001 0.00000 -0.00016 -0.00016 -3.09851 D26 2.72635 -0.00002 0.00000 -0.00026 -0.00026 2.72610 D27 -2.70434 0.00001 0.00000 -0.00046 -0.00046 -2.70480 D28 1.43675 -0.00003 0.00000 -0.00048 -0.00048 1.43628 D29 -2.07162 0.00004 0.00000 0.00045 0.00045 -2.07117 D30 -2.53011 0.00004 0.00000 0.00036 0.00036 -2.52975 D31 -1.67762 0.00006 0.00000 0.00016 0.00016 -1.67746 D32 2.46348 0.00003 0.00000 0.00014 0.00014 2.46361 D33 -2.02679 -0.00007 0.00000 -0.00089 -0.00089 -2.02769 D34 -3.11032 0.00018 0.00000 0.00237 0.00237 -3.10795 D35 0.62199 0.00009 0.00000 0.00176 0.00176 0.62375 D36 -0.76658 0.00009 0.00000 0.00183 0.00183 -0.76475 D37 -1.17588 0.00004 0.00000 0.00141 0.00140 -1.17448 D38 -0.32292 0.00010 0.00000 0.00071 0.00071 -0.32221 D39 -2.87380 0.00001 0.00000 0.00010 0.00010 -2.87371 D40 2.02081 0.00001 0.00000 0.00016 0.00016 2.02098 D41 1.61152 -0.00004 0.00000 -0.00026 -0.00026 1.61125 D42 -2.34331 0.00009 0.00000 0.00050 0.00050 -2.34281 D43 1.38900 0.00000 0.00000 -0.00011 -0.00011 1.38889 D44 0.00043 0.00000 0.00000 -0.00005 -0.00005 0.00038 D45 -0.40887 -0.00005 0.00000 -0.00047 -0.00047 -0.40934 D46 -1.98660 0.00004 0.00000 0.00029 0.00029 -1.98631 D47 1.74571 -0.00004 0.00000 -0.00032 -0.00032 1.74539 D48 0.35714 -0.00005 0.00000 -0.00025 -0.00025 0.35689 D49 -0.05216 -0.00009 0.00000 -0.00068 -0.00068 -0.05284 D50 -2.70475 0.00001 0.00000 -0.00037 -0.00037 -2.70512 D51 -1.67807 0.00006 0.00000 0.00026 0.00026 -1.67781 D52 -2.15205 -0.00003 0.00000 -0.00136 -0.00136 -2.15341 D53 -0.00083 0.00000 0.00000 0.00009 0.00009 -0.00074 D54 1.43630 -0.00003 0.00000 -0.00045 -0.00046 1.43584 D55 2.46297 0.00003 0.00000 0.00017 0.00017 2.46315 D56 1.98900 -0.00006 0.00000 -0.00144 -0.00144 1.98755 D57 -2.14297 -0.00004 0.00000 0.00000 0.00000 -2.14296 D58 -3.09863 -0.00001 0.00000 -0.00010 -0.00010 -3.09873 D59 -2.07195 0.00004 0.00000 0.00053 0.00053 -2.07142 D60 -2.54593 -0.00005 0.00000 -0.00109 -0.00109 -2.54702 D61 -0.39470 -0.00002 0.00000 0.00036 0.00036 -0.39435 D62 2.72611 -0.00002 0.00000 -0.00019 -0.00019 2.72592 D63 -2.53040 0.00004 0.00000 0.00044 0.00044 -2.52996 D64 -3.00438 -0.00005 0.00000 -0.00117 -0.00117 -3.00555 D65 -0.85316 -0.00002 0.00000 0.00027 0.00027 -0.85288 D66 -0.90366 0.00004 0.00000 0.00050 0.00050 -0.90315 D67 2.70517 -0.00001 0.00000 0.00033 0.00033 2.70550 D68 1.67825 -0.00007 0.00000 -0.00026 -0.00026 1.67798 D69 -0.00052 0.00000 0.00000 0.00003 0.00003 -0.00049 D70 2.14972 0.00003 0.00000 0.00159 0.00159 2.15131 D71 -1.43572 0.00002 0.00000 0.00033 0.00033 -1.43539 D72 -2.46264 -0.00003 0.00000 -0.00026 -0.00026 -2.46290 D73 2.14178 0.00004 0.00000 0.00003 0.00003 2.14180 D74 -1.99117 0.00007 0.00000 0.00159 0.00159 -1.98958 D75 3.10040 0.00001 0.00000 -0.00006 -0.00006 3.10034 D76 2.07348 -0.00005 0.00000 -0.00064 -0.00064 2.07283 D77 0.39471 0.00002 0.00000 -0.00036 -0.00036 0.39435 D78 2.54495 0.00005 0.00000 0.00121 0.00121 2.54616 D79 -2.72413 0.00001 0.00000 0.00001 0.00001 -2.72412 D80 2.53213 -0.00004 0.00000 -0.00058 -0.00058 2.53155 D81 0.85336 0.00003 0.00000 -0.00029 -0.00029 0.85308 D82 3.00360 0.00006 0.00000 0.00128 0.00128 3.00488 D83 0.39453 0.00002 0.00000 -0.00032 -0.00032 0.39421 D84 0.85311 0.00002 0.00000 -0.00024 -0.00024 0.85287 D85 -0.00083 0.00000 0.00000 0.00009 0.00009 -0.00074 D86 2.14113 0.00004 0.00000 0.00018 0.00018 2.14131 D87 2.54526 0.00005 0.00000 0.00120 0.00120 2.54646 D88 3.00384 0.00005 0.00000 0.00128 0.00128 3.00512 D89 2.14990 0.00003 0.00000 0.00161 0.00161 2.15151 D90 -1.99133 0.00007 0.00000 0.00170 0.00170 -1.98963 D91 3.10049 0.00001 0.00000 -0.00004 -0.00004 3.10045 D92 -2.72411 0.00001 0.00000 0.00004 0.00004 -2.72407 D93 2.70513 -0.00001 0.00000 0.00037 0.00037 2.70550 D94 -1.43610 0.00003 0.00000 0.00046 0.00046 -1.43563 D95 2.07364 -0.00004 0.00000 -0.00065 -0.00065 2.07299 D96 2.53221 -0.00004 0.00000 -0.00056 -0.00056 2.53165 D97 1.67827 -0.00006 0.00000 -0.00023 -0.00023 1.67804 D98 -2.46295 -0.00002 0.00000 -0.00014 -0.00014 -2.46310 D99 -2.02532 -0.00007 0.00000 -0.00101 -0.00101 -2.02633 D100 -0.90511 0.00004 0.00000 0.00064 0.00064 -0.90447 D101 0.41141 0.00004 0.00000 0.00024 0.00024 0.41166 D102 0.05512 0.00009 0.00000 0.00041 0.00040 0.05552 D103 1.17805 -0.00005 0.00000 -0.00161 -0.00161 1.17644 D104 -1.60893 0.00003 0.00000 0.00001 0.00001 -1.60892 D105 0.00043 0.00000 0.00000 -0.00005 -0.00005 0.00038 D106 -0.35587 0.00004 0.00000 0.00011 0.00011 -0.35575 D107 0.76707 -0.00009 0.00000 -0.00190 -0.00190 0.76517 D108 -2.01992 -0.00001 0.00000 -0.00028 -0.00028 -2.02020 D109 2.34462 -0.00009 0.00000 -0.00069 -0.00069 2.34393 D110 1.98833 -0.00005 0.00000 -0.00053 -0.00053 1.98779 D111 3.11126 -0.00019 0.00000 -0.00255 -0.00255 3.10872 D112 0.32428 -0.00010 0.00000 -0.00093 -0.00093 0.32335 D113 -1.38762 0.00000 0.00000 -0.00005 -0.00005 -1.38767 D114 -1.74391 0.00004 0.00000 0.00011 0.00011 -1.74381 D115 -0.62098 -0.00009 0.00000 -0.00191 -0.00191 -0.62289 D116 2.87522 -0.00001 0.00000 -0.00029 -0.00029 2.87493 D117 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D118 -0.40914 -0.00005 0.00000 -0.00044 -0.00044 -0.40959 D119 -2.34281 0.00009 0.00000 0.00049 0.00049 -2.34232 D120 1.38993 0.00000 0.00000 -0.00030 -0.00030 1.38963 D121 0.35693 -0.00005 0.00000 -0.00022 -0.00021 0.35672 D122 -0.05248 -0.00010 0.00000 -0.00064 -0.00064 -0.05313 D123 -1.98615 0.00004 0.00000 0.00029 0.00029 -1.98586 D124 1.74659 -0.00005 0.00000 -0.00050 -0.00050 1.74609 D125 -0.76693 0.00009 0.00000 0.00188 0.00188 -0.76505 D126 -1.17635 0.00004 0.00000 0.00145 0.00145 -1.17490 D127 -3.11001 0.00018 0.00000 0.00239 0.00239 -3.10763 D128 0.62272 0.00009 0.00000 0.00160 0.00160 0.62432 D129 2.02001 0.00001 0.00000 0.00028 0.00028 2.02029 D130 1.61060 -0.00004 0.00000 -0.00015 -0.00015 1.61045 D131 -0.32307 0.00010 0.00000 0.00078 0.00078 -0.32229 D132 -2.87352 0.00001 0.00000 0.00000 0.00000 -2.87352 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003759 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-8.554959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981011 -1.207179 0.236376 2 1 0 1.300018 -2.125073 -0.225429 3 1 0 0.850712 -1.279539 1.300328 4 6 0 1.402759 -0.000188 -0.307221 5 6 0 0.981229 1.207287 0.235450 6 1 0 1.769409 -0.000625 -1.318781 7 1 0 1.300114 2.124770 -0.227241 8 1 0 0.850923 1.280642 1.299334 9 6 0 -0.981080 -1.207051 -0.236380 10 1 0 -1.300202 -2.124979 0.225251 11 1 0 -0.850354 -1.279311 -1.300288 12 6 0 -1.402606 -0.000020 0.307235 13 6 0 -0.981168 1.207375 -0.235702 14 1 0 -1.768605 -0.000396 1.319034 15 1 0 -1.299668 2.124879 0.227232 16 1 0 -0.851735 1.280642 -1.299692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075899 0.000000 3 H 1.074341 1.801315 0.000000 4 C 1.389315 2.128940 2.127372 0.000000 5 C 2.414466 3.379151 2.708377 1.389308 0.000000 6 H 2.120344 2.434960 3.056036 1.075958 2.120357 7 H 3.379150 4.249844 3.758291 2.128939 1.075893 8 H 2.708516 3.758389 2.560182 2.127456 1.074341 9 C 2.018242 2.458922 2.392109 2.672868 3.146793 10 H 2.458945 2.638988 2.548919 3.479118 4.038443 11 H 2.391743 2.548477 3.107543 2.774680 3.449109 12 C 2.672804 3.479046 2.775039 2.871868 2.673090 13 C 3.146915 4.038456 3.449625 2.673281 2.018164 14 H 3.192000 4.039315 2.915027 3.564022 3.192842 15 H 4.037845 5.002536 4.167221 3.479175 2.458563 16 H 3.450756 4.169290 4.026532 2.776376 2.392028 6 7 8 9 10 6 H 0.000000 7 H 2.434954 0.000000 8 H 3.056107 1.801321 0.000000 9 C 3.192530 4.037940 3.450111 0.000000 10 H 4.039731 5.002675 4.168843 1.075887 0.000000 11 H 2.915225 4.166978 4.025635 1.074342 1.801329 12 C 3.564492 3.479238 2.775383 1.389289 2.129003 13 C 3.193430 2.458848 2.391288 2.414426 3.379177 14 H 4.413118 4.040339 2.916055 2.120265 2.435080 15 H 4.040687 2.639207 2.546994 3.379081 4.249858 16 H 2.917603 2.548168 3.107085 2.708501 3.758301 11 12 13 14 15 11 H 0.000000 12 C 2.127368 0.000000 13 C 2.708147 1.389314 0.000000 14 H 3.056085 1.075961 2.120370 0.000000 15 H 3.758152 2.128895 1.075901 2.434898 0.000000 16 H 2.559953 2.127385 1.074335 3.056048 1.801354 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 0.976934 -1.206370 0.256686 2 1 0 1.306283 -2.123951 -0.198431 3 1 0 0.824630 -1.278910 1.317700 4 6 0 1.408804 0.001030 -0.277983 5 6 0 0.975016 1.208096 0.255866 6 1 0 1.796385 0.000981 -1.281709 7 1 0 1.302624 2.125891 -0.200064 8 1 0 0.822576 1.281271 1.316817 9 6 0 -0.974914 -1.207962 -0.256720 10 1 0 -1.302736 -2.126202 0.198144 11 1 0 -0.822054 -1.280041 -1.317686 12 6 0 -1.408717 -0.001340 0.278073 13 6 0 -0.977171 1.206463 -0.255943 14 1 0 -1.795652 -0.002103 1.282051 15 1 0 -1.306036 2.123654 0.200313 16 1 0 -0.825732 1.279909 -1.317012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851575 4.0453696 2.4745351 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8311364706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619305980 A.U. after 8 cycles Convg = 0.5640D-08 -V/T = 2.0017 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 0.000234608 0.000417560 0.000158586 2 1 -0.000322348 -0.000158694 -0.000113485 3 1 -0.000016362 0.000001878 -0.000046562 4 6 0.000732234 -0.000001404 -0.000313188 5 6 0.000180451 -0.000405993 0.000182347 6 1 0.000231367 0.000002244 0.000102250 7 1 -0.000312444 0.000160083 -0.000108821 8 1 0.000034222 -0.000014034 -0.000041026 9 6 -0.000189296 0.000411437 -0.000175175 10 1 0.000326315 -0.000159183 0.000124943 11 1 -0.000027616 0.000000898 0.000042764 12 6 -0.000726733 -0.000004468 0.000321794 13 6 -0.000213834 -0.000409360 -0.000160147 14 1 -0.000253209 0.000005702 -0.000109838 15 1 0.000304740 0.000159447 0.000094184 16 1 0.000017905 -0.000006112 0.000041375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732234 RMS 0.000246978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137670 RMS 0.000058323 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02285 0.01500 0.01739 0.01883 0.02044 Eigenvalues --- 0.02379 0.02660 0.03236 0.03704 0.03983 Eigenvalues --- 0.04087 0.04160 0.04190 0.04480 0.04951 Eigenvalues --- 0.04970 0.05181 0.05400 0.05791 0.05984 Eigenvalues --- 0.06119 0.06813 0.06840 0.09619 0.10183 Eigenvalues --- 0.10210 0.10574 0.11521 0.24754 0.24875 Eigenvalues --- 0.25020 0.25987 0.26948 0.27514 0.27779 Eigenvalues --- 0.28211 0.31684 0.32330 0.32437 0.33063 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R5 1 -0.31484 0.31321 -0.23693 -0.23641 0.23527 R8 R25 R6 R22 R9 1 0.23482 -0.16443 0.16300 -0.16149 0.15985 RFO step: Lambda0=1.058212476D-10 Lambda=-2.64962261D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149635 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 0.00007 0.00000 0.00015 0.00016 2.03331 R2 2.03021 -0.00003 0.00000 -0.00024 -0.00023 2.02998 R3 2.62543 -0.00007 0.00000 0.00020 0.00020 2.62563 R4 3.81392 0.00007 0.00000 -0.00068 -0.00068 3.81324 R5 4.64673 -0.00003 0.00000 -0.00593 -0.00593 4.64080 R6 4.51974 -0.00002 0.00000 -0.00325 -0.00325 4.51649 R7 5.05087 0.00013 0.00000 0.00445 0.00446 5.05532 R8 4.64669 -0.00003 0.00000 -0.00594 -0.00595 4.64074 R9 4.52043 -0.00003 0.00000 -0.00411 -0.00411 4.51632 R10 5.24406 0.00003 0.00000 0.00040 0.00040 5.24446 R11 2.62541 -0.00006 0.00000 0.00024 0.00024 2.62565 R12 2.03327 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R13 5.05099 0.00013 0.00000 0.00451 0.00452 5.05551 R14 5.24339 0.00004 0.00000 0.00141 0.00141 5.24480 R15 5.05177 0.00013 0.00000 0.00420 0.00420 5.05597 R16 5.24659 0.00003 0.00000 -0.00032 -0.00032 5.24627 R17 2.03314 0.00007 0.00000 0.00017 0.00017 2.03332 R18 2.03021 -0.00004 0.00000 -0.00022 -0.00022 2.02999 R19 5.05141 0.00014 0.00000 0.00440 0.00440 5.05581 R20 3.81378 0.00007 0.00000 -0.00063 -0.00063 3.81315 R21 4.64601 -0.00003 0.00000 -0.00559 -0.00559 4.64042 R22 4.52028 -0.00003 0.00000 -0.00406 -0.00406 4.51621 R23 4.64655 -0.00003 0.00000 -0.00568 -0.00568 4.64087 R24 5.24471 0.00004 0.00000 0.00088 0.00088 5.24560 R25 4.51888 -0.00002 0.00000 -0.00308 -0.00308 4.51580 R26 2.03313 0.00007 0.00000 0.00018 0.00018 2.03331 R27 2.03021 -0.00004 0.00000 -0.00023 -0.00023 2.02999 R28 2.62538 -0.00006 0.00000 0.00024 0.00024 2.62561 R29 2.62542 -0.00006 0.00000 0.00022 0.00022 2.62564 R30 2.03327 -0.00002 0.00000 -0.00014 -0.00014 2.03313 R31 2.03316 0.00007 0.00000 0.00016 0.00016 2.03332 R32 2.03020 -0.00003 0.00000 -0.00024 -0.00023 2.02997 A1 1.98622 0.00000 0.00000 0.00005 0.00004 1.98626 A2 2.07514 -0.00003 0.00000 0.00141 0.00141 2.07655 A3 1.52548 -0.00010 0.00000 -0.00473 -0.00473 1.52074 A4 1.49626 -0.00008 0.00000 -0.00253 -0.00252 1.49373 A5 2.29311 -0.00012 0.00000 -0.00402 -0.00403 2.28908 A6 2.07467 0.00007 0.00000 -0.00006 -0.00007 2.07460 A7 1.43722 -0.00006 0.00000 -0.00166 -0.00166 1.43557 A8 2.14287 -0.00005 0.00000 -0.00153 -0.00153 2.14134 A9 2.21946 0.00009 0.00000 0.00354 0.00355 2.22300 A10 1.45928 0.00012 0.00000 0.00316 0.00316 1.46245 A11 0.76046 0.00001 0.00000 0.00082 0.00082 0.76127 A12 0.85178 -0.00002 0.00000 0.00035 0.00035 0.85213 A13 0.86031 -0.00002 0.00000 -0.00034 -0.00034 0.85997 A14 2.10613 -0.00014 0.00000 -0.00290 -0.00291 2.10322 A15 2.06116 0.00006 0.00000 0.00102 0.00102 2.06218 A16 1.68229 -0.00012 0.00000 -0.00315 -0.00315 1.67914 A17 1.86937 -0.00010 0.00000 -0.00312 -0.00313 1.86624 A18 2.06119 0.00006 0.00000 0.00113 0.00113 2.06231 A19 1.68250 -0.00012 0.00000 -0.00318 -0.00318 1.67933 A20 1.86929 -0.00010 0.00000 -0.00313 -0.00314 1.86616 A21 1.90567 0.00005 0.00000 0.00227 0.00227 1.90794 A22 1.51080 0.00006 0.00000 0.00250 0.00250 1.51330 A23 1.90627 0.00005 0.00000 0.00215 0.00215 1.90842 A24 1.51159 0.00006 0.00000 0.00228 0.00228 1.51387 A25 0.93716 -0.00009 0.00000 -0.00160 -0.00160 0.93556 A26 1.03974 -0.00007 0.00000 -0.00137 -0.00137 1.03837 A27 1.03989 -0.00008 0.00000 -0.00148 -0.00148 1.03841 A28 0.95862 -0.00006 0.00000 -0.00126 -0.00127 0.95735 A29 2.07515 -0.00003 0.00000 0.00131 0.00132 2.07647 A30 2.07481 0.00005 0.00000 -0.00019 -0.00020 2.07462 A31 1.45909 0.00012 0.00000 0.00317 0.00317 1.46227 A32 2.22000 0.00008 0.00000 0.00331 0.00331 2.22331 A33 1.98623 0.00001 0.00000 0.00001 0.00000 1.98624 A34 2.29297 -0.00012 0.00000 -0.00388 -0.00388 2.28909 A35 1.52605 -0.00010 0.00000 -0.00478 -0.00478 1.52127 A36 1.49570 -0.00008 0.00000 -0.00232 -0.00231 1.49338 A37 1.43569 -0.00004 0.00000 -0.00085 -0.00085 1.43484 A38 2.14182 -0.00004 0.00000 -0.00080 -0.00080 2.14102 A39 0.85172 -0.00002 0.00000 0.00036 0.00036 0.85208 A40 0.86021 -0.00001 0.00000 -0.00026 -0.00026 0.85995 A41 0.76049 0.00001 0.00000 0.00084 0.00084 0.76134 A42 0.76040 0.00002 0.00000 0.00089 0.00089 0.76129 A43 0.85174 -0.00002 0.00000 0.00038 0.00038 0.85212 A44 1.52550 -0.00010 0.00000 -0.00473 -0.00473 1.52077 A45 1.43681 -0.00005 0.00000 -0.00115 -0.00115 1.43566 A46 2.21942 0.00009 0.00000 0.00350 0.00350 2.22293 A47 0.86025 -0.00001 0.00000 -0.00028 -0.00028 0.85997 A48 1.49637 -0.00008 0.00000 -0.00263 -0.00263 1.49374 A49 2.14236 -0.00004 0.00000 -0.00091 -0.00091 2.14145 A50 2.29314 -0.00012 0.00000 -0.00405 -0.00405 2.28909 A51 1.45925 0.00012 0.00000 0.00313 0.00313 1.46238 A52 1.98625 0.00001 0.00000 0.00002 0.00002 1.98627 A53 2.07530 -0.00003 0.00000 0.00124 0.00125 2.07655 A54 2.07470 0.00005 0.00000 -0.00012 -0.00013 2.07457 A55 0.93722 -0.00009 0.00000 -0.00164 -0.00164 0.93558 A56 1.03998 -0.00008 0.00000 -0.00155 -0.00155 1.03843 A57 1.68265 -0.00012 0.00000 -0.00326 -0.00326 1.67939 A58 1.90512 0.00006 0.00000 0.00253 0.00253 1.90765 A59 1.03994 -0.00007 0.00000 -0.00147 -0.00148 1.03846 A60 0.95883 -0.00006 0.00000 -0.00140 -0.00141 0.95742 A61 1.86946 -0.00010 0.00000 -0.00319 -0.00319 1.86627 A62 1.51028 0.00007 0.00000 0.00270 0.00270 1.51298 A63 1.68234 -0.00012 0.00000 -0.00313 -0.00313 1.67921 A64 1.90579 0.00005 0.00000 0.00228 0.00229 1.90808 A65 1.86964 -0.00010 0.00000 -0.00327 -0.00328 1.86636 A66 1.51097 0.00007 0.00000 0.00249 0.00250 1.51347 A67 2.10609 -0.00014 0.00000 -0.00283 -0.00283 2.10326 A68 2.06106 0.00006 0.00000 0.00111 0.00111 2.06217 A69 2.06120 0.00006 0.00000 0.00100 0.00100 2.06220 A70 0.85166 -0.00002 0.00000 0.00038 0.00038 0.85204 A71 0.86030 -0.00002 0.00000 -0.00034 -0.00034 0.85996 A72 1.45896 0.00012 0.00000 0.00325 0.00325 1.46221 A73 2.29256 -0.00011 0.00000 -0.00377 -0.00378 2.28879 A74 0.76054 0.00001 0.00000 0.00078 0.00078 0.76131 A75 2.21973 0.00009 0.00000 0.00343 0.00343 2.22316 A76 1.52578 -0.00010 0.00000 -0.00473 -0.00473 1.52105 A77 1.43658 -0.00006 0.00000 -0.00144 -0.00144 1.43514 A78 1.49519 -0.00007 0.00000 -0.00213 -0.00213 1.49306 A79 2.14284 -0.00005 0.00000 -0.00151 -0.00151 2.14133 A80 2.07506 -0.00003 0.00000 0.00137 0.00137 2.07644 A81 2.07470 0.00007 0.00000 -0.00005 -0.00005 2.07464 A82 1.98629 0.00000 0.00000 0.00003 0.00002 1.98631 D1 3.10831 -0.00013 0.00000 -0.00531 -0.00530 3.10300 D2 0.32257 -0.00009 0.00000 -0.00320 -0.00319 0.31938 D3 2.34373 -0.00008 0.00000 -0.00227 -0.00227 2.34146 D4 1.98762 -0.00004 0.00000 -0.00188 -0.00188 1.98574 D5 -0.62372 -0.00006 0.00000 -0.00277 -0.00276 -0.62648 D6 2.87373 -0.00002 0.00000 -0.00065 -0.00065 2.87308 D7 -1.38830 -0.00001 0.00000 0.00028 0.00028 -1.38802 D8 -1.74441 0.00003 0.00000 0.00066 0.00066 -1.74375 D9 1.17621 -0.00002 0.00000 -0.00261 -0.00261 1.17360 D10 -1.60953 0.00002 0.00000 -0.00049 -0.00049 -1.61003 D11 0.41163 0.00003 0.00000 0.00043 0.00043 0.41206 D12 0.05552 0.00006 0.00000 0.00082 0.00082 0.05634 D13 0.76484 -0.00005 0.00000 -0.00309 -0.00309 0.76175 D14 -2.02090 -0.00001 0.00000 -0.00098 -0.00098 -2.02188 D15 0.00026 0.00000 0.00000 -0.00005 -0.00005 0.00021 D16 -0.35585 0.00003 0.00000 0.00033 0.00033 -0.35552 D17 -2.54667 -0.00004 0.00000 -0.00283 -0.00283 -2.54950 D18 -3.00525 -0.00005 0.00000 -0.00306 -0.00306 -3.00831 D19 -2.15296 -0.00002 0.00000 -0.00318 -0.00318 -2.15614 D20 1.98811 -0.00005 0.00000 -0.00362 -0.00362 1.98450 D21 -0.39420 -0.00002 0.00000 0.00045 0.00045 -0.39375 D22 -0.85278 -0.00002 0.00000 0.00022 0.00022 -0.85257 D23 -0.00049 0.00000 0.00000 0.00010 0.00010 -0.00040 D24 -2.14260 -0.00003 0.00000 -0.00034 -0.00034 -2.14294 D25 -3.09851 -0.00001 0.00000 -0.00043 -0.00044 -3.09894 D26 2.72610 -0.00002 0.00000 -0.00066 -0.00067 2.72543 D27 -2.70480 0.00001 0.00000 -0.00078 -0.00079 -2.70559 D28 1.43628 -0.00002 0.00000 -0.00122 -0.00122 1.43505 D29 -2.07117 0.00003 0.00000 0.00072 0.00072 -2.07045 D30 -2.52975 0.00002 0.00000 0.00049 0.00049 -2.52926 D31 -1.67746 0.00005 0.00000 0.00037 0.00037 -1.67709 D32 2.46361 0.00002 0.00000 -0.00007 -0.00007 2.46354 D33 -2.02769 -0.00005 0.00000 -0.00187 -0.00187 -2.02956 D34 -3.10795 0.00013 0.00000 0.00516 0.00515 -3.10280 D35 0.62375 0.00006 0.00000 0.00311 0.00311 0.62685 D36 -0.76475 0.00005 0.00000 0.00309 0.00308 -0.76167 D37 -1.17448 0.00002 0.00000 0.00208 0.00207 -1.17241 D38 -0.32221 0.00008 0.00000 0.00302 0.00302 -0.31920 D39 -2.87371 0.00002 0.00000 0.00097 0.00097 -2.87273 D40 2.02098 0.00001 0.00000 0.00095 0.00095 2.02193 D41 1.61125 -0.00002 0.00000 -0.00006 -0.00006 1.61119 D42 -2.34281 0.00007 0.00000 0.00193 0.00193 -2.34088 D43 1.38889 0.00001 0.00000 -0.00011 -0.00011 1.38877 D44 0.00038 0.00000 0.00000 -0.00014 -0.00014 0.00025 D45 -0.40934 -0.00003 0.00000 -0.00114 -0.00115 -0.41049 D46 -1.98631 0.00004 0.00000 0.00142 0.00142 -1.98489 D47 1.74539 -0.00002 0.00000 -0.00063 -0.00063 1.74476 D48 0.35689 -0.00003 0.00000 -0.00066 -0.00065 0.35623 D49 -0.05284 -0.00006 0.00000 -0.00166 -0.00166 -0.05450 D50 -2.70512 0.00001 0.00000 -0.00052 -0.00052 -2.70564 D51 -1.67781 0.00005 0.00000 0.00069 0.00069 -1.67712 D52 -2.15341 -0.00002 0.00000 -0.00275 -0.00275 -2.15615 D53 -0.00074 0.00000 0.00000 0.00027 0.00027 -0.00047 D54 1.43584 -0.00002 0.00000 -0.00104 -0.00104 1.43480 D55 2.46315 0.00002 0.00000 0.00017 0.00017 2.46332 D56 1.98755 -0.00005 0.00000 -0.00327 -0.00327 1.98428 D57 -2.14296 -0.00003 0.00000 -0.00026 -0.00026 -2.14322 D58 -3.09873 -0.00001 0.00000 -0.00023 -0.00023 -3.09896 D59 -2.07142 0.00003 0.00000 0.00098 0.00098 -2.07044 D60 -2.54702 -0.00004 0.00000 -0.00247 -0.00246 -2.54948 D61 -0.39435 -0.00002 0.00000 0.00055 0.00055 -0.39380 D62 2.72592 -0.00002 0.00000 -0.00048 -0.00048 2.72544 D63 -2.52996 0.00002 0.00000 0.00074 0.00074 -2.52922 D64 -3.00555 -0.00005 0.00000 -0.00271 -0.00270 -3.00826 D65 -0.85288 -0.00002 0.00000 0.00031 0.00031 -0.85258 D66 -0.90315 0.00002 0.00000 0.00084 0.00084 -0.90231 D67 2.70550 -0.00001 0.00000 0.00043 0.00043 2.70593 D68 1.67798 -0.00005 0.00000 -0.00066 -0.00065 1.67733 D69 -0.00049 0.00000 0.00000 0.00010 0.00010 -0.00040 D70 2.15131 0.00002 0.00000 0.00352 0.00352 2.15483 D71 -1.43539 0.00002 0.00000 0.00081 0.00081 -1.43458 D72 -2.46290 -0.00002 0.00000 -0.00028 -0.00028 -2.46318 D73 2.14180 0.00003 0.00000 0.00048 0.00047 2.14228 D74 -1.98958 0.00005 0.00000 0.00390 0.00389 -1.98568 D75 3.10034 0.00001 0.00000 -0.00022 -0.00022 3.10013 D76 2.07283 -0.00003 0.00000 -0.00130 -0.00130 2.07153 D77 0.39435 0.00002 0.00000 -0.00055 -0.00055 0.39380 D78 2.54616 0.00004 0.00000 0.00287 0.00287 2.54902 D79 -2.72412 0.00001 0.00000 -0.00006 -0.00005 -2.72417 D80 2.53155 -0.00002 0.00000 -0.00114 -0.00114 2.53041 D81 0.85308 0.00002 0.00000 -0.00039 -0.00039 0.85268 D82 3.00488 0.00005 0.00000 0.00303 0.00303 3.00791 D83 0.39421 0.00002 0.00000 -0.00045 -0.00046 0.39376 D84 0.85287 0.00002 0.00000 -0.00023 -0.00023 0.85264 D85 -0.00074 0.00000 0.00000 0.00027 0.00027 -0.00047 D86 2.14131 0.00003 0.00000 0.00080 0.00080 2.14211 D87 2.54646 0.00004 0.00000 0.00277 0.00276 2.54922 D88 3.00512 0.00005 0.00000 0.00299 0.00299 3.00811 D89 2.15151 0.00002 0.00000 0.00349 0.00348 2.15499 D90 -1.98963 0.00005 0.00000 0.00402 0.00402 -1.98561 D91 3.10045 0.00001 0.00000 -0.00022 -0.00022 3.10023 D92 -2.72407 0.00001 0.00000 0.00001 0.00001 -2.72406 D93 2.70550 -0.00001 0.00000 0.00050 0.00050 2.70601 D94 -1.43563 0.00002 0.00000 0.00104 0.00104 -1.43460 D95 2.07299 -0.00003 0.00000 -0.00137 -0.00137 2.07162 D96 2.53165 -0.00002 0.00000 -0.00115 -0.00115 2.53051 D97 1.67804 -0.00005 0.00000 -0.00065 -0.00065 1.67739 D98 -2.46310 -0.00002 0.00000 -0.00012 -0.00012 -2.46321 D99 -2.02633 -0.00005 0.00000 -0.00225 -0.00225 -2.02858 D100 -0.90447 0.00003 0.00000 0.00125 0.00125 -0.90322 D101 0.41166 0.00003 0.00000 0.00043 0.00044 0.41209 D102 0.05552 0.00006 0.00000 0.00081 0.00081 0.05633 D103 1.17644 -0.00003 0.00000 -0.00271 -0.00271 1.17374 D104 -1.60892 0.00001 0.00000 -0.00070 -0.00070 -1.60962 D105 0.00038 0.00000 0.00000 -0.00014 -0.00014 0.00025 D106 -0.35575 0.00003 0.00000 0.00024 0.00024 -0.35551 D107 0.76517 -0.00005 0.00000 -0.00329 -0.00328 0.76189 D108 -2.02020 -0.00001 0.00000 -0.00127 -0.00127 -2.02147 D109 2.34393 -0.00008 0.00000 -0.00247 -0.00246 2.34147 D110 1.98779 -0.00005 0.00000 -0.00209 -0.00208 1.98571 D111 3.10872 -0.00013 0.00000 -0.00561 -0.00561 3.10311 D112 0.32335 -0.00009 0.00000 -0.00360 -0.00360 0.31975 D113 -1.38767 -0.00001 0.00000 -0.00038 -0.00038 -1.38805 D114 -1.74381 0.00002 0.00000 0.00000 0.00000 -1.74381 D115 -0.62289 -0.00006 0.00000 -0.00352 -0.00352 -0.62641 D116 2.87493 -0.00002 0.00000 -0.00151 -0.00151 2.87342 D117 0.00026 0.00000 0.00000 -0.00005 -0.00005 0.00021 D118 -0.40959 -0.00003 0.00000 -0.00102 -0.00102 -0.41060 D119 -2.34232 0.00007 0.00000 0.00182 0.00182 -2.34050 D120 1.38963 0.00000 0.00000 -0.00062 -0.00062 1.38901 D121 0.35672 -0.00003 0.00000 -0.00052 -0.00052 0.35620 D122 -0.05313 -0.00006 0.00000 -0.00148 -0.00148 -0.05461 D123 -1.98586 0.00004 0.00000 0.00136 0.00136 -1.98450 D124 1.74609 -0.00003 0.00000 -0.00109 -0.00109 1.74501 D125 -0.76505 0.00005 0.00000 0.00324 0.00323 -0.76182 D126 -1.17490 0.00002 0.00000 0.00227 0.00227 -1.17263 D127 -3.10763 0.00012 0.00000 0.00511 0.00511 -3.10252 D128 0.62432 0.00006 0.00000 0.00267 0.00267 0.62699 D129 2.02029 0.00001 0.00000 0.00125 0.00125 2.02154 D130 1.61045 -0.00002 0.00000 0.00028 0.00028 1.61073 D131 -0.32229 0.00008 0.00000 0.00312 0.00312 -0.31917 D132 -2.87352 0.00002 0.00000 0.00068 0.00068 -2.87284 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009123 0.001800 NO RMS Displacement 0.001498 0.001200 NO Predicted change in Energy=-1.325183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981113 -1.206235 0.235314 2 1 0 1.296045 -2.125651 -0.226453 3 1 0 0.849790 -1.278069 1.299051 4 6 0 1.405709 -0.000074 -0.308183 5 6 0 0.981257 1.206433 0.234689 6 1 0 1.773955 -0.000434 -1.319081 7 1 0 1.296191 2.125522 -0.227733 8 1 0 0.850271 1.278957 1.298428 9 6 0 -0.981107 -1.206233 -0.235367 10 1 0 -1.296094 -2.125603 0.226451 11 1 0 -0.849885 -1.278094 -1.299120 12 6 0 -1.405570 -0.000024 0.308107 13 6 0 -0.981180 1.206455 -0.234866 14 1 0 -1.773433 -0.000262 1.319149 15 1 0 -1.295843 2.125541 0.227747 16 1 0 -0.850463 1.279004 -1.298624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075982 0.000000 3 H 1.074217 1.801305 0.000000 4 C 1.389423 2.129973 2.127327 0.000000 5 C 2.412668 3.378539 2.706086 1.389435 0.000000 6 H 2.121014 2.436962 3.056313 1.075881 2.121108 7 H 3.378505 4.251173 3.756964 2.129936 1.075984 8 H 2.706199 3.757038 2.557027 2.127353 1.074225 9 C 2.017882 2.455775 2.389934 2.675259 3.145280 10 H 2.455807 2.631408 2.544328 3.479001 4.035946 11 H 2.390022 2.544402 3.104736 2.775427 3.446524 12 C 2.675163 3.478903 2.775251 2.878037 2.675420 13 C 3.145272 4.035933 3.446478 2.675505 2.017831 14 H 3.196340 4.040774 2.917961 3.571435 3.196949 15 H 4.035507 4.999682 4.163652 3.479058 2.455605 16 H 3.447324 4.165180 4.022113 2.776207 2.389877 6 7 8 9 10 6 H 0.000000 7 H 2.437004 0.000000 8 H 3.056369 1.801301 0.000000 9 C 3.196679 4.035683 3.447121 0.000000 10 H 4.041066 4.999829 4.164979 1.075980 0.000000 11 H 2.918450 4.163906 4.021977 1.074222 1.801316 12 C 3.571711 3.479164 2.775851 1.389414 2.129962 13 C 3.197323 2.455842 2.389658 2.412688 3.378548 14 H 4.420884 4.041583 2.919016 2.121006 2.436989 15 H 4.041795 2.631749 2.543397 3.378499 4.251144 16 H 2.919752 2.543919 3.104380 2.706286 3.757098 11 12 13 14 15 11 H 0.000000 12 C 2.127305 0.000000 13 C 2.706078 1.389430 0.000000 14 H 3.056326 1.075885 2.121035 0.000000 15 H 3.756985 2.129912 1.075985 2.436861 0.000000 16 H 2.557098 2.127354 1.074211 3.056325 1.801332 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 0.975519 -1.206387 0.256983 2 1 0 1.300508 -2.125825 -0.197719 3 1 0 0.820692 -1.278225 1.317553 4 6 0 1.412141 -0.000256 -0.276969 5 6 0 0.975891 1.206281 0.256400 6 1 0 1.802658 -0.000634 -1.279475 7 1 0 1.301058 2.125349 -0.198928 8 1 0 0.821413 1.278802 1.316983 9 6 0 -0.975809 -1.206204 -0.256989 10 1 0 -1.301016 -2.125553 0.197734 11 1 0 -0.821094 -1.278062 -1.317579 12 6 0 -1.412083 0.000035 0.276983 13 6 0 -0.975680 1.206483 -0.256451 14 1 0 -1.802221 -0.000185 1.279640 15 1 0 -1.300418 2.125591 0.199104 16 1 0 -0.821457 1.279036 -1.317055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903510 4.0397610 2.4735090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8180469466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619320252 A.U. after 9 cycles Convg = 0.3141D-08 -V/T = 2.0017 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 0.000186978 0.000078457 0.000136361 2 1 -0.000058613 -0.000036577 -0.000025032 3 1 0.000087828 -0.000002283 0.000046409 4 6 -0.000164855 -0.000008846 -0.000137461 5 6 0.000183520 -0.000083144 0.000155984 6 1 0.000142529 0.000009002 0.000052409 7 1 -0.000064768 0.000039116 -0.000021844 8 1 0.000097941 -0.000004432 0.000043565 9 6 -0.000191050 0.000087443 -0.000146833 10 1 0.000065699 -0.000038151 0.000027205 11 1 -0.000086604 -0.000004219 -0.000043373 12 6 0.000165072 0.000003331 0.000150770 13 6 -0.000175249 -0.000077370 -0.000140351 14 1 -0.000153749 0.000000459 -0.000056308 15 1 0.000051610 0.000038888 0.000009862 16 1 -0.000086290 -0.000001675 -0.000051364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191050 RMS 0.000097477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054063 RMS 0.000015048 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02282 0.00889 0.01736 0.01809 0.02015 Eigenvalues --- 0.02072 0.02410 0.03237 0.03706 0.03921 Eigenvalues --- 0.04025 0.04158 0.04188 0.04492 0.04946 Eigenvalues --- 0.04963 0.05172 0.05323 0.05791 0.05983 Eigenvalues --- 0.06116 0.06820 0.06850 0.09626 0.10146 Eigenvalues --- 0.10211 0.10577 0.11404 0.24778 0.24882 Eigenvalues --- 0.25044 0.25913 0.26965 0.27543 0.27748 Eigenvalues --- 0.28220 0.31674 0.32344 0.32416 0.33066 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R5 1 -0.31455 0.31366 -0.23660 -0.23609 0.23526 R8 R25 R6 R22 R9 1 0.23481 -0.16421 0.16308 -0.16125 0.15987 RFO step: Lambda0=6.820805726D-11 Lambda=-2.61923262D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038748 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R2 2.02998 0.00000 0.00000 0.00001 0.00001 2.02999 R3 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R4 3.81324 0.00004 0.00000 0.00394 0.00394 3.81719 R5 4.64080 0.00001 0.00000 0.00212 0.00212 4.64292 R6 4.51649 0.00005 0.00000 0.00314 0.00314 4.51963 R7 5.05532 0.00001 0.00000 0.00262 0.00262 5.05794 R8 4.64074 0.00001 0.00000 0.00218 0.00218 4.64292 R9 4.51632 0.00005 0.00000 0.00304 0.00304 4.51936 R10 5.24446 0.00002 0.00000 0.00194 0.00194 5.24640 R11 2.62565 -0.00002 0.00000 -0.00021 -0.00021 2.62544 R12 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R13 5.05551 0.00001 0.00000 0.00260 0.00260 5.05810 R14 5.24480 0.00002 0.00000 0.00209 0.00209 5.24688 R15 5.05597 0.00001 0.00000 0.00253 0.00253 5.05850 R16 5.24627 0.00002 0.00000 0.00169 0.00169 5.24796 R17 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R18 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R19 5.05581 0.00001 0.00000 0.00255 0.00255 5.05836 R20 3.81315 0.00004 0.00000 0.00396 0.00396 3.81711 R21 4.64042 0.00002 0.00000 0.00223 0.00223 4.64265 R22 4.51621 0.00005 0.00000 0.00305 0.00305 4.51927 R23 4.64087 0.00001 0.00000 0.00213 0.00213 4.64300 R24 5.24560 0.00002 0.00000 0.00194 0.00194 5.24753 R25 4.51580 0.00005 0.00000 0.00321 0.00321 4.51901 R26 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R27 2.02999 0.00000 0.00000 0.00001 0.00001 2.02999 R28 2.62561 -0.00002 0.00000 -0.00020 -0.00020 2.62541 R29 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R30 2.03313 0.00000 0.00000 -0.00001 -0.00001 2.03312 R31 2.03332 0.00001 0.00000 0.00001 0.00001 2.03332 R32 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 A1 1.98626 0.00000 0.00000 0.00023 0.00023 1.98649 A2 2.07655 0.00000 0.00000 0.00044 0.00044 2.07699 A3 1.52074 -0.00002 0.00000 -0.00080 -0.00080 1.51994 A4 1.49373 -0.00001 0.00000 -0.00052 -0.00052 1.49322 A5 2.28908 -0.00002 0.00000 -0.00114 -0.00114 2.28793 A6 2.07460 0.00000 0.00000 0.00015 0.00015 2.07475 A7 1.43557 0.00001 0.00000 -0.00011 -0.00011 1.43545 A8 2.14134 0.00000 0.00000 -0.00060 -0.00060 2.14073 A9 2.22300 0.00000 0.00000 -0.00047 -0.00047 2.22253 A10 1.46245 0.00000 0.00000 -0.00004 -0.00004 1.46241 A11 0.76127 0.00000 0.00000 -0.00039 -0.00039 0.76088 A12 0.85213 0.00000 0.00000 -0.00038 -0.00038 0.85174 A13 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A14 2.10322 -0.00001 0.00000 -0.00001 -0.00001 2.10321 A15 2.06218 0.00001 0.00000 0.00025 0.00025 2.06243 A16 1.67914 0.00000 0.00000 0.00004 0.00004 1.67918 A17 1.86624 0.00000 0.00000 0.00003 0.00003 1.86627 A18 2.06231 0.00001 0.00000 0.00021 0.00021 2.06253 A19 1.67933 0.00000 0.00000 0.00002 0.00002 1.67934 A20 1.86616 0.00000 0.00000 0.00005 0.00005 1.86621 A21 1.90794 0.00001 0.00000 0.00043 0.00043 1.90837 A22 1.51330 0.00002 0.00000 0.00060 0.00060 1.51391 A23 1.90842 0.00001 0.00000 0.00035 0.00035 1.90878 A24 1.51387 0.00001 0.00000 0.00050 0.00050 1.51437 A25 0.93556 -0.00001 0.00000 -0.00059 -0.00059 0.93497 A26 1.03837 -0.00001 0.00000 -0.00062 -0.00062 1.03775 A27 1.03841 -0.00001 0.00000 -0.00062 -0.00062 1.03779 A28 0.95735 -0.00002 0.00000 -0.00057 -0.00057 0.95678 A29 2.07647 0.00000 0.00000 0.00042 0.00042 2.07689 A30 2.07462 0.00000 0.00000 0.00019 0.00019 2.07480 A31 1.46227 0.00000 0.00000 -0.00002 -0.00002 1.46225 A32 2.22331 0.00000 0.00000 -0.00053 -0.00053 2.22278 A33 1.98624 0.00000 0.00000 0.00021 0.00021 1.98644 A34 2.28909 -0.00002 0.00000 -0.00117 -0.00117 2.28792 A35 1.52127 -0.00002 0.00000 -0.00089 -0.00089 1.52037 A36 1.49338 -0.00001 0.00000 -0.00049 -0.00049 1.49290 A37 1.43484 0.00002 0.00000 0.00005 0.00005 1.43488 A38 2.14102 0.00001 0.00000 -0.00048 -0.00048 2.14053 A39 0.85208 0.00000 0.00000 -0.00038 -0.00038 0.85170 A40 0.85995 -0.00001 0.00000 -0.00053 -0.00053 0.85943 A41 0.76134 0.00000 0.00000 -0.00039 -0.00039 0.76094 A42 0.76129 0.00000 0.00000 -0.00039 -0.00039 0.76090 A43 0.85212 0.00000 0.00000 -0.00038 -0.00038 0.85174 A44 1.52077 -0.00002 0.00000 -0.00083 -0.00083 1.51994 A45 1.43566 0.00001 0.00000 -0.00006 -0.00006 1.43560 A46 2.22293 0.00000 0.00000 -0.00048 -0.00048 2.22245 A47 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A48 1.49374 -0.00001 0.00000 -0.00055 -0.00055 1.49319 A49 2.14145 0.00000 0.00000 -0.00053 -0.00053 2.14092 A50 2.28909 -0.00003 0.00000 -0.00118 -0.00118 2.28790 A51 1.46238 0.00000 0.00000 -0.00003 -0.00003 1.46235 A52 1.98627 0.00000 0.00000 0.00020 0.00020 1.98647 A53 2.07655 0.00000 0.00000 0.00041 0.00041 2.07695 A54 2.07457 0.00000 0.00000 0.00020 0.00020 2.07477 A55 0.93558 -0.00001 0.00000 -0.00060 -0.00060 0.93499 A56 1.03843 -0.00002 0.00000 -0.00063 -0.00063 1.03780 A57 1.67939 -0.00001 0.00000 0.00001 0.00001 1.67940 A58 1.90765 0.00002 0.00000 0.00047 0.00047 1.90811 A59 1.03846 -0.00002 0.00000 -0.00064 -0.00064 1.03783 A60 0.95742 -0.00002 0.00000 -0.00059 -0.00059 0.95683 A61 1.86627 -0.00001 0.00000 0.00002 0.00002 1.86629 A62 1.51298 0.00002 0.00000 0.00063 0.00063 1.51361 A63 1.67921 0.00000 0.00000 0.00003 0.00003 1.67924 A64 1.90808 0.00002 0.00000 0.00041 0.00041 1.90849 A65 1.86636 -0.00001 0.00000 0.00001 0.00001 1.86638 A66 1.51347 0.00002 0.00000 0.00058 0.00058 1.51405 A67 2.10326 -0.00001 0.00000 -0.00001 -0.00001 2.10325 A68 2.06217 0.00001 0.00000 0.00022 0.00022 2.06240 A69 2.06220 0.00001 0.00000 0.00024 0.00024 2.06244 A70 0.85204 0.00000 0.00000 -0.00037 -0.00037 0.85166 A71 0.85996 -0.00001 0.00000 -0.00053 -0.00053 0.85943 A72 1.46221 0.00000 0.00000 -0.00001 -0.00001 1.46220 A73 2.28879 -0.00002 0.00000 -0.00110 -0.00110 2.28769 A74 0.76131 0.00000 0.00000 -0.00040 -0.00040 0.76091 A75 2.22316 0.00000 0.00000 -0.00050 -0.00050 2.22266 A76 1.52105 -0.00002 0.00000 -0.00084 -0.00084 1.52021 A77 1.43514 0.00001 0.00000 -0.00005 -0.00005 1.43509 A78 1.49306 -0.00001 0.00000 -0.00042 -0.00042 1.49265 A79 2.14133 0.00000 0.00000 -0.00060 -0.00060 2.14073 A80 2.07644 0.00000 0.00000 0.00045 0.00045 2.07689 A81 2.07464 0.00000 0.00000 0.00015 0.00015 2.07479 A82 1.98631 0.00000 0.00000 0.00023 0.00022 1.98653 D1 3.10300 -0.00001 0.00000 -0.00038 -0.00038 3.10262 D2 0.31938 -0.00004 0.00000 -0.00181 -0.00181 0.31757 D3 2.34146 -0.00002 0.00000 -0.00126 -0.00126 2.34020 D4 1.98574 -0.00002 0.00000 -0.00110 -0.00110 1.98464 D5 -0.62648 0.00001 0.00000 0.00120 0.00120 -0.62529 D6 2.87308 -0.00003 0.00000 -0.00023 -0.00023 2.87285 D7 -1.38802 -0.00001 0.00000 0.00031 0.00031 -1.38771 D8 -1.74375 -0.00001 0.00000 0.00048 0.00048 -1.74327 D9 1.17360 0.00002 0.00000 0.00082 0.00081 1.17442 D10 -1.61003 -0.00001 0.00000 -0.00061 -0.00061 -1.61064 D11 0.41206 0.00001 0.00000 -0.00007 -0.00007 0.41199 D12 0.05634 0.00001 0.00000 0.00009 0.00009 0.05643 D13 0.76175 0.00001 0.00000 0.00086 0.00086 0.76260 D14 -2.02188 -0.00002 0.00000 -0.00057 -0.00057 -2.02245 D15 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018 D16 -0.35552 0.00000 0.00000 0.00014 0.00014 -0.35538 D17 -2.54950 -0.00001 0.00000 -0.00039 -0.00038 -2.54988 D18 -3.00831 -0.00001 0.00000 -0.00038 -0.00038 -3.00869 D19 -2.15614 0.00000 0.00000 -0.00002 -0.00002 -2.15616 D20 1.98450 -0.00001 0.00000 -0.00045 -0.00045 1.98404 D21 -0.39375 -0.00001 0.00000 -0.00032 -0.00032 -0.39407 D22 -0.85257 -0.00001 0.00000 -0.00031 -0.00031 -0.85288 D23 -0.00040 0.00000 0.00000 0.00005 0.00005 -0.00035 D24 -2.14294 -0.00001 0.00000 -0.00039 -0.00039 -2.14333 D25 -3.09894 0.00000 0.00000 -0.00004 -0.00004 -3.09898 D26 2.72543 0.00000 0.00000 -0.00003 -0.00003 2.72540 D27 -2.70559 0.00001 0.00000 0.00033 0.00033 -2.70526 D28 1.43505 -0.00001 0.00000 -0.00010 -0.00010 1.43495 D29 -2.07045 0.00000 0.00000 -0.00014 -0.00014 -2.07059 D30 -2.52926 0.00000 0.00000 -0.00014 -0.00014 -2.52940 D31 -1.67709 0.00001 0.00000 0.00022 0.00022 -1.67687 D32 2.46354 0.00000 0.00000 -0.00021 -0.00021 2.46333 D33 -2.02956 -0.00001 0.00000 -0.00008 -0.00008 -2.02963 D34 -3.10280 0.00001 0.00000 0.00039 0.00039 -3.10240 D35 0.62685 0.00000 0.00000 -0.00117 -0.00117 0.62569 D36 -0.76167 -0.00002 0.00000 -0.00087 -0.00087 -0.76254 D37 -1.17241 -0.00002 0.00000 -0.00101 -0.00101 -1.17342 D38 -0.31920 0.00004 0.00000 0.00183 0.00183 -0.31737 D39 -2.87273 0.00003 0.00000 0.00027 0.00027 -2.87246 D40 2.02193 0.00002 0.00000 0.00057 0.00057 2.02249 D41 1.61119 0.00001 0.00000 0.00042 0.00042 1.61162 D42 -2.34088 0.00003 0.00000 0.00122 0.00122 -2.33966 D43 1.38877 0.00001 0.00000 -0.00034 -0.00034 1.38843 D44 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00021 D45 -0.41049 -0.00001 0.00000 -0.00018 -0.00018 -0.41067 D46 -1.98489 0.00002 0.00000 0.00101 0.00101 -1.98388 D47 1.74476 0.00001 0.00000 -0.00055 -0.00055 1.74421 D48 0.35623 0.00000 0.00000 -0.00025 -0.00025 0.35598 D49 -0.05450 -0.00001 0.00000 -0.00040 -0.00040 -0.05490 D50 -2.70564 0.00001 0.00000 0.00039 0.00039 -2.70525 D51 -1.67712 0.00001 0.00000 0.00029 0.00029 -1.67683 D52 -2.15615 0.00000 0.00000 0.00007 0.00007 -2.15609 D53 -0.00047 0.00000 0.00000 0.00007 0.00007 -0.00040 D54 1.43480 0.00000 0.00000 -0.00001 -0.00001 1.43479 D55 2.46332 0.00000 0.00000 -0.00011 -0.00011 2.46321 D56 1.98428 -0.00001 0.00000 -0.00033 -0.00033 1.98395 D57 -2.14322 -0.00001 0.00000 -0.00032 -0.00032 -2.14354 D58 -3.09896 0.00000 0.00000 0.00001 0.00001 -3.09895 D59 -2.07044 0.00000 0.00000 -0.00009 -0.00009 -2.07053 D60 -2.54948 -0.00001 0.00000 -0.00031 -0.00031 -2.54979 D61 -0.39380 -0.00001 0.00000 -0.00030 -0.00030 -0.39410 D62 2.72544 0.00000 0.00000 0.00000 0.00000 2.72544 D63 -2.52922 0.00000 0.00000 -0.00010 -0.00010 -2.52933 D64 -3.00826 -0.00001 0.00000 -0.00032 -0.00032 -3.00858 D65 -0.85258 -0.00001 0.00000 -0.00031 -0.00031 -0.85289 D66 -0.90231 0.00001 0.00000 -0.00033 -0.00033 -0.90264 D67 2.70593 -0.00001 0.00000 -0.00040 -0.00040 2.70553 D68 1.67733 -0.00001 0.00000 -0.00028 -0.00028 1.67705 D69 -0.00040 0.00000 0.00000 0.00005 0.00005 -0.00035 D70 2.15483 0.00000 0.00000 0.00018 0.00018 2.15501 D71 -1.43458 0.00001 0.00000 0.00002 0.00002 -1.43456 D72 -2.46318 0.00000 0.00000 0.00014 0.00014 -2.46303 D73 2.14228 0.00002 0.00000 0.00047 0.00047 2.14275 D74 -1.98568 0.00001 0.00000 0.00061 0.00061 -1.98508 D75 3.10013 0.00000 0.00000 -0.00015 -0.00015 3.09998 D76 2.07153 0.00000 0.00000 -0.00002 -0.00003 2.07150 D77 0.39380 0.00001 0.00000 0.00030 0.00030 0.39410 D78 2.54902 0.00001 0.00000 0.00044 0.00044 2.54946 D79 -2.72417 0.00000 0.00000 -0.00017 -0.00017 -2.72434 D80 2.53041 0.00000 0.00000 -0.00004 -0.00004 2.53037 D81 0.85268 0.00001 0.00000 0.00028 0.00028 0.85297 D82 3.00791 0.00001 0.00000 0.00042 0.00042 3.00833 D83 0.39376 0.00001 0.00000 0.00032 0.00032 0.39407 D84 0.85264 0.00001 0.00000 0.00032 0.00032 0.85296 D85 -0.00047 0.00000 0.00000 0.00007 0.00007 -0.00040 D86 2.14211 0.00002 0.00000 0.00049 0.00049 2.14260 D87 2.54922 0.00001 0.00000 0.00037 0.00037 2.54959 D88 3.00811 0.00001 0.00000 0.00037 0.00037 3.00848 D89 2.15499 0.00000 0.00000 0.00013 0.00013 2.15512 D90 -1.98561 0.00001 0.00000 0.00054 0.00054 -1.98507 D91 3.10023 0.00000 0.00000 -0.00018 -0.00018 3.10005 D92 -2.72406 0.00000 0.00000 -0.00018 -0.00018 -2.72424 D93 2.70601 -0.00001 0.00000 -0.00042 -0.00042 2.70558 D94 -1.43460 0.00001 0.00000 -0.00001 -0.00001 -1.43461 D95 2.07162 0.00000 0.00000 -0.00007 -0.00007 2.07155 D96 2.53051 0.00000 0.00000 -0.00007 -0.00007 2.53044 D97 1.67739 -0.00001 0.00000 -0.00031 -0.00031 1.67708 D98 -2.46321 0.00000 0.00000 0.00010 0.00010 -2.46311 D99 -2.02858 -0.00001 0.00000 -0.00021 -0.00021 -2.02879 D100 -0.90322 0.00001 0.00000 -0.00020 -0.00020 -0.90342 D101 0.41209 0.00001 0.00000 -0.00005 -0.00005 0.41204 D102 0.05633 0.00001 0.00000 0.00013 0.00013 0.05646 D103 1.17374 0.00002 0.00000 0.00081 0.00081 1.17455 D104 -1.60962 -0.00001 0.00000 -0.00065 -0.00065 -1.61027 D105 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00021 D106 -0.35551 0.00000 0.00000 0.00014 0.00014 -0.35538 D107 0.76189 0.00001 0.00000 0.00083 0.00083 0.76271 D108 -2.02147 -0.00002 0.00000 -0.00064 -0.00064 -2.02211 D109 2.34147 -0.00003 0.00000 -0.00133 -0.00133 2.34014 D110 1.98571 -0.00002 0.00000 -0.00115 -0.00115 1.98455 D111 3.10311 -0.00001 0.00000 -0.00047 -0.00047 3.10264 D112 0.31975 -0.00005 0.00000 -0.00193 -0.00193 0.31782 D113 -1.38805 -0.00001 0.00000 0.00021 0.00021 -1.38784 D114 -1.74381 -0.00001 0.00000 0.00039 0.00039 -1.74342 D115 -0.62641 0.00000 0.00000 0.00107 0.00107 -0.62533 D116 2.87342 -0.00003 0.00000 -0.00039 -0.00039 2.87303 D117 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018 D118 -0.41060 -0.00001 0.00000 -0.00014 -0.00014 -0.41074 D119 -2.34050 0.00002 0.00000 0.00113 0.00113 -2.33937 D120 1.38901 0.00001 0.00000 -0.00045 -0.00045 1.38856 D121 0.35620 0.00000 0.00000 -0.00022 -0.00022 0.35598 D122 -0.05461 -0.00001 0.00000 -0.00034 -0.00034 -0.05494 D123 -1.98450 0.00002 0.00000 0.00093 0.00093 -1.98357 D124 1.74501 0.00001 0.00000 -0.00065 -0.00065 1.74436 D125 -0.76182 -0.00001 0.00000 -0.00084 -0.00084 -0.76265 D126 -1.17263 -0.00002 0.00000 -0.00095 -0.00095 -1.17358 D127 -3.10252 0.00001 0.00000 0.00032 0.00032 -3.10220 D128 0.62699 0.00000 0.00000 -0.00126 -0.00126 0.62573 D129 2.02154 0.00002 0.00000 0.00062 0.00063 2.02216 D130 1.61073 0.00001 0.00000 0.00051 0.00051 1.61124 D131 -0.31917 0.00004 0.00000 0.00178 0.00178 -0.31739 D132 -2.87284 0.00003 0.00000 0.00020 0.00020 -2.87264 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002027 0.001800 NO RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-1.309655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982146 -1.206145 0.235476 2 1 0 1.296166 -2.125785 -0.226474 3 1 0 0.850588 -1.277847 1.299199 4 6 0 1.406260 -0.000054 -0.308283 5 6 0 0.982281 1.206328 0.234958 6 1 0 1.774962 -0.000348 -1.319009 7 1 0 1.296296 2.125675 -0.227587 8 1 0 0.851074 1.278670 1.298686 9 6 0 -0.982138 -1.206137 -0.235550 10 1 0 -1.296185 -2.125720 0.226498 11 1 0 -0.850743 -1.277929 -1.299291 12 6 0 -1.406127 -0.000007 0.308198 13 6 0 -0.982191 1.206360 -0.235103 14 1 0 -1.774505 -0.000227 1.319048 15 1 0 -1.295982 2.125711 0.227583 16 1 0 -0.851148 1.278688 -1.298842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 H 1.074223 1.801449 0.000000 4 C 1.389317 2.130151 2.127328 0.000000 5 C 2.412472 3.378523 2.705748 1.389325 0.000000 6 H 2.121068 2.437286 3.056385 1.075877 2.121137 7 H 3.378482 4.251460 3.756820 2.130101 1.075990 8 H 2.705901 3.756931 2.556517 2.127373 1.074228 9 C 2.019969 2.456929 2.391543 2.676634 3.146475 10 H 2.456927 2.631628 2.545232 3.479605 4.036585 11 H 2.391683 2.545390 3.105910 2.776531 3.447525 12 C 2.676547 3.479539 2.776278 2.879161 2.676770 13 C 3.146465 4.036604 3.447382 2.676842 2.019927 14 H 3.198045 4.041739 2.919558 3.572880 3.198577 15 H 4.036235 5.000061 4.164172 3.479675 2.456787 16 H 3.448114 4.165497 4.022635 2.777099 2.391493 6 7 8 9 10 6 H 0.000000 7 H 2.437272 0.000000 8 H 3.056434 1.801431 0.000000 9 C 3.198345 4.036372 3.448015 0.000000 10 H 4.041998 5.000151 4.165354 1.075986 0.000000 11 H 2.920091 4.164474 4.022669 1.074227 1.801444 12 C 3.573113 3.479753 2.776875 1.389309 2.130122 13 C 3.198889 2.456970 2.391359 2.412497 3.378524 14 H 4.422450 4.042445 2.920558 2.121047 2.437248 15 H 4.042620 2.631936 2.544521 3.378491 4.251431 16 H 2.921095 2.544895 3.105593 2.705938 3.756955 11 12 13 14 15 11 H 0.000000 12 C 2.127336 0.000000 13 C 2.705821 1.389323 0.000000 14 H 3.056396 1.075881 2.121084 0.000000 15 H 3.756907 2.130096 1.075988 2.437189 0.000000 16 H 2.556617 2.127355 1.074218 3.056396 1.801471 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 0.976536 -1.206354 0.256956 2 1 0 1.300460 -2.126038 -0.198015 3 1 0 0.821710 -1.278041 1.317543 4 6 0 1.412629 -0.000323 -0.277378 5 6 0 0.977035 1.206118 0.256459 6 1 0 1.803372 -0.000666 -1.279790 7 1 0 1.301236 2.125422 -0.199094 8 1 0 0.822581 1.278475 1.317060 9 6 0 -0.976964 -1.206056 -0.256962 10 1 0 -1.301186 -2.125595 0.198092 11 1 0 -0.822322 -1.277863 -1.317572 12 6 0 -1.412580 0.000134 0.277382 13 6 0 -0.976674 1.206440 -0.256499 14 1 0 -1.803001 -0.000037 1.279924 15 1 0 -1.300385 2.125836 0.199214 16 1 0 -0.822363 1.278754 -1.317113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904878 4.0347398 2.4718591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7682699052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619321956 A.U. after 8 cycles Convg = 0.2276D-08 -V/T = 2.0017 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 0.000033791 0.000031652 0.000061497 2 1 -0.000020787 -0.000009584 -0.000010224 3 1 0.000053111 -0.000001035 0.000023563 4 6 -0.000180152 -0.000008988 -0.000092123 5 6 0.000035495 -0.000027416 0.000074661 6 1 0.000091399 0.000006657 0.000039068 7 1 -0.000026101 0.000011465 -0.000006498 8 1 0.000057421 -0.000009177 0.000022053 9 6 -0.000041528 0.000031273 -0.000066730 10 1 0.000025785 -0.000010582 0.000010565 11 1 -0.000046650 0.000002240 -0.000021248 12 6 0.000180090 0.000004168 0.000104679 13 6 -0.000024554 -0.000031444 -0.000064984 14 1 -0.000100514 0.000001669 -0.000042625 15 1 0.000015025 0.000011743 -0.000003078 16 1 -0.000051829 -0.000002640 -0.000028575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180152 RMS 0.000055695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026575 RMS 0.000007928 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02282 0.00799 0.01668 0.01746 0.01995 Eigenvalues --- 0.02051 0.02410 0.03240 0.03708 0.03879 Eigenvalues --- 0.04016 0.04159 0.04188 0.04467 0.04945 Eigenvalues --- 0.04962 0.05171 0.05343 0.05788 0.05981 Eigenvalues --- 0.06117 0.06818 0.06847 0.09625 0.10137 Eigenvalues --- 0.10211 0.10576 0.11406 0.24785 0.24888 Eigenvalues --- 0.25051 0.25913 0.26976 0.27556 0.27750 Eigenvalues --- 0.28229 0.31680 0.32350 0.32422 0.33072 Eigenvalues --- 0.36481 0.36482 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R5 R21 1 0.31432 -0.31383 -0.23618 0.23567 -0.23566 R8 R25 R6 R22 R9 1 0.23523 -0.16376 0.16351 -0.16082 0.16027 RFO step: Lambda0=4.856053927D-11 Lambda=-5.87337333D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018080 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R2 2.02999 0.00000 0.00000 0.00003 0.00003 2.03001 R3 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62531 R4 3.81719 0.00001 0.00000 0.00143 0.00143 3.81862 R5 4.64292 0.00000 0.00000 0.00065 0.00065 4.64357 R6 4.51963 0.00002 0.00000 0.00155 0.00155 4.52117 R7 5.05794 -0.00001 0.00000 0.00067 0.00067 5.05861 R8 4.64292 0.00000 0.00000 0.00070 0.00070 4.64362 R9 4.51936 0.00003 0.00000 0.00156 0.00156 4.52092 R10 5.24640 0.00000 0.00000 0.00081 0.00081 5.24722 R11 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62533 R12 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R13 5.05810 -0.00001 0.00000 0.00064 0.00064 5.05874 R14 5.24688 0.00000 0.00000 0.00078 0.00078 5.24767 R15 5.05850 -0.00001 0.00000 0.00058 0.00058 5.05908 R16 5.24796 0.00000 0.00000 0.00058 0.00058 5.24854 R17 2.03333 0.00001 0.00000 0.00002 0.00002 2.03334 R18 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03001 R19 5.05836 -0.00001 0.00000 0.00061 0.00061 5.05897 R20 3.81711 0.00001 0.00000 0.00146 0.00146 3.81857 R21 4.64265 0.00000 0.00000 0.00075 0.00075 4.64341 R22 4.51927 0.00003 0.00000 0.00159 0.00159 4.52086 R23 4.64300 0.00000 0.00000 0.00066 0.00066 4.64366 R24 5.24753 0.00000 0.00000 0.00069 0.00069 5.24822 R25 4.51901 0.00003 0.00000 0.00166 0.00166 4.52067 R26 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R27 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R28 2.62541 -0.00001 0.00000 -0.00011 -0.00011 2.62530 R29 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R30 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R31 2.03332 0.00001 0.00000 0.00001 0.00001 2.03334 R32 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 A1 1.98649 0.00000 0.00000 0.00009 0.00009 1.98658 A2 2.07699 0.00000 0.00000 0.00012 0.00012 2.07711 A3 1.51994 -0.00001 0.00000 -0.00032 -0.00032 1.51962 A4 1.49322 0.00000 0.00000 -0.00023 -0.00023 1.49299 A5 2.28793 0.00000 0.00000 -0.00044 -0.00044 2.28750 A6 2.07475 0.00000 0.00000 0.00007 0.00007 2.07482 A7 1.43545 0.00001 0.00000 0.00017 0.00017 1.43562 A8 2.14073 0.00001 0.00000 -0.00002 -0.00002 2.14072 A9 2.22253 0.00000 0.00000 -0.00029 -0.00029 2.22224 A10 1.46241 0.00000 0.00000 -0.00012 -0.00012 1.46228 A11 0.76088 0.00000 0.00000 -0.00015 -0.00015 0.76072 A12 0.85174 0.00000 0.00000 -0.00011 -0.00011 0.85163 A13 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A14 2.10321 0.00000 0.00000 -0.00003 -0.00003 2.10318 A15 2.06243 0.00001 0.00000 0.00020 0.00020 2.06263 A16 1.67918 0.00000 0.00000 0.00012 0.00012 1.67930 A17 1.86627 0.00000 0.00000 0.00011 0.00011 1.86638 A18 2.06253 0.00000 0.00000 0.00016 0.00016 2.06268 A19 1.67934 0.00000 0.00000 0.00010 0.00010 1.67944 A20 1.86621 0.00000 0.00000 0.00012 0.00012 1.86633 A21 1.90837 0.00001 0.00000 0.00036 0.00036 1.90874 A22 1.51391 0.00001 0.00000 0.00042 0.00042 1.51433 A23 1.90878 0.00001 0.00000 0.00029 0.00029 1.90907 A24 1.51437 0.00001 0.00000 0.00033 0.00033 1.51470 A25 0.93497 0.00000 0.00000 -0.00018 -0.00018 0.93479 A26 1.03775 0.00000 0.00000 -0.00023 -0.00023 1.03753 A27 1.03779 0.00000 0.00000 -0.00023 -0.00023 1.03756 A28 0.95678 -0.00001 0.00000 -0.00027 -0.00027 0.95651 A29 2.07689 0.00000 0.00000 0.00013 0.00013 2.07702 A30 2.07480 -0.00001 0.00000 0.00006 0.00006 2.07486 A31 1.46225 0.00000 0.00000 -0.00010 -0.00010 1.46215 A32 2.22278 0.00000 0.00000 -0.00035 -0.00035 2.22243 A33 1.98644 0.00000 0.00000 0.00011 0.00011 1.98655 A34 2.28792 -0.00001 0.00000 -0.00046 -0.00046 2.28746 A35 1.52037 -0.00001 0.00000 -0.00041 -0.00041 1.51997 A36 1.49290 0.00000 0.00000 -0.00021 -0.00021 1.49268 A37 1.43488 0.00002 0.00000 0.00029 0.00029 1.43517 A38 2.14053 0.00001 0.00000 0.00004 0.00004 2.14058 A39 0.85170 0.00000 0.00000 -0.00011 -0.00011 0.85159 A40 0.85943 0.00000 0.00000 -0.00019 -0.00019 0.85924 A41 0.76094 0.00000 0.00000 -0.00017 -0.00017 0.76077 A42 0.76090 0.00000 0.00000 -0.00016 -0.00016 0.76074 A43 0.85174 0.00000 0.00000 -0.00011 -0.00011 0.85162 A44 1.51994 -0.00001 0.00000 -0.00035 -0.00035 1.51959 A45 1.43560 0.00001 0.00000 0.00017 0.00017 1.43577 A46 2.22245 0.00000 0.00000 -0.00029 -0.00029 2.22216 A47 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A48 1.49319 0.00000 0.00000 -0.00026 -0.00026 1.49293 A49 2.14092 0.00001 0.00000 -0.00002 -0.00002 2.14090 A50 2.28790 -0.00001 0.00000 -0.00047 -0.00047 2.28744 A51 1.46235 0.00000 0.00000 -0.00011 -0.00011 1.46223 A52 1.98647 0.00000 0.00000 0.00009 0.00009 1.98657 A53 2.07695 0.00000 0.00000 0.00012 0.00012 2.07708 A54 2.07477 0.00000 0.00000 0.00007 0.00007 2.07484 A55 0.93499 0.00000 0.00000 -0.00018 -0.00018 0.93481 A56 1.03780 -0.00001 0.00000 -0.00024 -0.00024 1.03757 A57 1.67940 0.00000 0.00000 0.00009 0.00009 1.67949 A58 1.90811 0.00001 0.00000 0.00040 0.00040 1.90851 A59 1.03783 0.00000 0.00000 -0.00024 -0.00024 1.03759 A60 0.95683 -0.00001 0.00000 -0.00027 -0.00027 0.95656 A61 1.86629 0.00000 0.00000 0.00011 0.00011 1.86640 A62 1.51361 0.00001 0.00000 0.00046 0.00046 1.51407 A63 1.67924 0.00000 0.00000 0.00011 0.00011 1.67936 A64 1.90849 0.00001 0.00000 0.00034 0.00034 1.90883 A65 1.86638 0.00000 0.00000 0.00009 0.00009 1.86647 A66 1.51405 0.00001 0.00000 0.00040 0.00040 1.51445 A67 2.10325 0.00000 0.00000 -0.00004 -0.00004 2.10321 A68 2.06240 0.00001 0.00000 0.00019 0.00019 2.06259 A69 2.06244 0.00000 0.00000 0.00020 0.00020 2.06263 A70 0.85166 0.00000 0.00000 -0.00010 -0.00010 0.85156 A71 0.85943 0.00000 0.00000 -0.00019 -0.00019 0.85924 A72 1.46220 0.00000 0.00000 -0.00009 -0.00009 1.46211 A73 2.28769 0.00000 0.00000 -0.00040 -0.00040 2.28729 A74 0.76091 0.00000 0.00000 -0.00016 -0.00016 0.76075 A75 2.22266 0.00000 0.00000 -0.00032 -0.00032 2.22234 A76 1.52021 -0.00001 0.00000 -0.00036 -0.00036 1.51985 A77 1.43509 0.00001 0.00000 0.00023 0.00023 1.43531 A78 1.49265 0.00000 0.00000 -0.00014 -0.00014 1.49251 A79 2.14073 0.00001 0.00000 -0.00001 -0.00001 2.14072 A80 2.07689 0.00000 0.00000 0.00014 0.00014 2.07702 A81 2.07479 0.00000 0.00000 0.00006 0.00006 2.07486 A82 1.98653 0.00000 0.00000 0.00008 0.00008 1.98661 D1 3.10262 0.00000 0.00000 -0.00003 -0.00003 3.10259 D2 0.31757 -0.00002 0.00000 -0.00110 -0.00110 0.31647 D3 2.34020 -0.00001 0.00000 -0.00059 -0.00059 2.33960 D4 1.98464 -0.00001 0.00000 -0.00057 -0.00057 1.98407 D5 -0.62529 0.00000 0.00000 0.00050 0.00050 -0.62478 D6 2.87285 -0.00002 0.00000 -0.00056 -0.00056 2.87229 D7 -1.38771 -0.00001 0.00000 -0.00006 -0.00006 -1.38776 D8 -1.74327 -0.00001 0.00000 -0.00003 -0.00003 -1.74330 D9 1.17442 0.00001 0.00000 0.00059 0.00059 1.17501 D10 -1.61064 -0.00001 0.00000 -0.00047 -0.00047 -1.61111 D11 0.41199 0.00000 0.00000 0.00003 0.00003 0.41203 D12 0.05643 0.00000 0.00000 0.00006 0.00006 0.05649 D13 0.76260 0.00001 0.00000 0.00053 0.00053 0.76313 D14 -2.02245 -0.00001 0.00000 -0.00053 -0.00053 -2.02298 D15 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D16 -0.35538 0.00000 0.00000 0.00000 0.00000 -0.35538 D17 -2.54988 0.00000 0.00000 -0.00008 -0.00008 -2.54996 D18 -3.00869 0.00000 0.00000 -0.00010 -0.00010 -3.00879 D19 -2.15616 0.00000 0.00000 0.00021 0.00021 -2.15595 D20 1.98404 -0.00001 0.00000 -0.00020 -0.00020 1.98385 D21 -0.39407 0.00000 0.00000 -0.00022 -0.00022 -0.39429 D22 -0.85288 -0.00001 0.00000 -0.00025 -0.00025 -0.85312 D23 -0.00035 0.00000 0.00000 0.00006 0.00006 -0.00029 D24 -2.14333 -0.00001 0.00000 -0.00035 -0.00035 -2.14368 D25 -3.09898 0.00000 0.00000 -0.00001 -0.00001 -3.09899 D26 2.72540 0.00000 0.00000 -0.00003 -0.00003 2.72537 D27 -2.70526 0.00001 0.00000 0.00028 0.00028 -2.70498 D28 1.43495 0.00000 0.00000 -0.00013 -0.00013 1.43482 D29 -2.07059 0.00000 0.00000 -0.00008 -0.00008 -2.07067 D30 -2.52940 0.00000 0.00000 -0.00010 -0.00010 -2.52950 D31 -1.67687 0.00001 0.00000 0.00021 0.00021 -1.67667 D32 2.46333 0.00000 0.00000 -0.00020 -0.00020 2.46313 D33 -2.02963 0.00000 0.00000 -0.00002 -0.00002 -2.02965 D34 -3.10240 0.00000 0.00000 0.00004 0.00004 -3.10236 D35 0.62569 0.00000 0.00000 -0.00054 -0.00054 0.62515 D36 -0.76254 -0.00001 0.00000 -0.00054 -0.00054 -0.76308 D37 -1.17342 -0.00002 0.00000 -0.00076 -0.00076 -1.17417 D38 -0.31737 0.00002 0.00000 0.00111 0.00111 -0.31626 D39 -2.87246 0.00002 0.00000 0.00053 0.00053 -2.87193 D40 2.02249 0.00001 0.00000 0.00053 0.00053 2.02303 D41 1.61162 0.00001 0.00000 0.00032 0.00032 1.61193 D42 -2.33966 0.00001 0.00000 0.00055 0.00055 -2.33911 D43 1.38843 0.00001 0.00000 -0.00003 -0.00003 1.38841 D44 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018 D45 -0.41067 -0.00001 0.00000 -0.00025 -0.00025 -0.41092 D46 -1.98388 0.00001 0.00000 0.00048 0.00048 -1.98340 D47 1.74421 0.00001 0.00000 -0.00009 -0.00009 1.74412 D48 0.35598 0.00000 0.00000 -0.00009 -0.00009 0.35589 D49 -0.05490 0.00000 0.00000 -0.00031 -0.00031 -0.05521 D50 -2.70525 0.00000 0.00000 0.00028 0.00028 -2.70497 D51 -1.67683 0.00000 0.00000 0.00020 0.00020 -1.67663 D52 -2.15609 0.00000 0.00000 0.00021 0.00021 -2.15588 D53 -0.00040 0.00000 0.00000 0.00006 0.00006 -0.00034 D54 1.43479 0.00000 0.00000 -0.00008 -0.00008 1.43471 D55 2.46321 0.00000 0.00000 -0.00015 -0.00015 2.46306 D56 1.98395 0.00000 0.00000 -0.00015 -0.00015 1.98380 D57 -2.14354 -0.00001 0.00000 -0.00030 -0.00030 -2.14384 D58 -3.09895 0.00000 0.00000 0.00000 0.00000 -3.09896 D59 -2.07053 0.00000 0.00000 -0.00008 -0.00008 -2.07061 D60 -2.54979 0.00000 0.00000 -0.00008 -0.00008 -2.54987 D61 -0.39410 0.00000 0.00000 -0.00022 -0.00022 -0.39432 D62 2.72544 0.00000 0.00000 -0.00003 -0.00003 2.72541 D63 -2.52933 0.00000 0.00000 -0.00011 -0.00011 -2.52943 D64 -3.00858 0.00000 0.00000 -0.00011 -0.00011 -3.00869 D65 -0.85289 -0.00001 0.00000 -0.00025 -0.00025 -0.85314 D66 -0.90264 0.00001 0.00000 -0.00003 -0.00003 -0.90268 D67 2.70553 -0.00001 0.00000 -0.00031 -0.00031 2.70522 D68 1.67705 -0.00001 0.00000 -0.00023 -0.00023 1.67683 D69 -0.00035 0.00000 0.00000 0.00006 0.00006 -0.00029 D70 2.15501 0.00000 0.00000 -0.00002 -0.00002 2.15499 D71 -1.43456 0.00001 0.00000 0.00008 0.00008 -1.43448 D72 -2.46303 0.00000 0.00000 0.00016 0.00016 -2.46287 D73 2.14275 0.00001 0.00000 0.00045 0.00045 2.14320 D74 -1.98508 0.00001 0.00000 0.00037 0.00037 -1.98471 D75 3.09998 0.00000 0.00000 -0.00014 -0.00014 3.09983 D76 2.07150 0.00000 0.00000 -0.00006 -0.00006 2.07144 D77 0.39410 0.00000 0.00000 0.00022 0.00022 0.39433 D78 2.54946 0.00000 0.00000 0.00015 0.00015 2.54961 D79 -2.72434 0.00000 0.00000 -0.00013 -0.00013 -2.72447 D80 2.53037 0.00000 0.00000 -0.00005 -0.00005 2.53032 D81 0.85297 0.00001 0.00000 0.00024 0.00024 0.85321 D82 3.00833 0.00000 0.00000 0.00016 0.00016 3.00849 D83 0.39407 0.00000 0.00000 0.00022 0.00022 0.39430 D84 0.85296 0.00001 0.00000 0.00024 0.00024 0.85320 D85 -0.00040 0.00000 0.00000 0.00006 0.00006 -0.00034 D86 2.14260 0.00001 0.00000 0.00045 0.00045 2.14304 D87 2.54959 0.00000 0.00000 0.00010 0.00010 2.54968 D88 3.00848 0.00000 0.00000 0.00011 0.00011 3.00859 D89 2.15512 0.00000 0.00000 -0.00007 -0.00007 2.15505 D90 -1.98507 0.00001 0.00000 0.00032 0.00032 -1.98475 D91 3.10005 0.00000 0.00000 -0.00017 -0.00017 3.09988 D92 -2.72424 0.00000 0.00000 -0.00016 -0.00016 -2.72440 D93 2.70558 -0.00001 0.00000 -0.00034 -0.00034 2.70524 D94 -1.43461 0.00000 0.00000 0.00005 0.00005 -1.43456 D95 2.07155 0.00000 0.00000 -0.00008 -0.00008 2.07147 D96 2.53044 0.00000 0.00000 -0.00007 -0.00007 2.53037 D97 1.67708 -0.00001 0.00000 -0.00025 -0.00025 1.67683 D98 -2.46311 0.00000 0.00000 0.00014 0.00014 -2.46297 D99 -2.02879 0.00000 0.00000 -0.00015 -0.00015 -2.02894 D100 -0.90342 0.00001 0.00000 0.00009 0.00009 -0.90333 D101 0.41204 0.00000 0.00000 0.00004 0.00004 0.41208 D102 0.05646 0.00000 0.00000 0.00007 0.00007 0.05653 D103 1.17455 0.00001 0.00000 0.00058 0.00058 1.17513 D104 -1.61027 -0.00001 0.00000 -0.00052 -0.00052 -1.61079 D105 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018 D106 -0.35538 0.00000 0.00000 0.00000 0.00000 -0.35537 D107 0.76271 0.00001 0.00000 0.00052 0.00052 0.76323 D108 -2.02211 -0.00001 0.00000 -0.00059 -0.00059 -2.02270 D109 2.34014 -0.00001 0.00000 -0.00062 -0.00062 2.33951 D110 1.98455 -0.00001 0.00000 -0.00059 -0.00059 1.98397 D111 3.10264 0.00000 0.00000 -0.00007 -0.00007 3.10257 D112 0.31782 -0.00002 0.00000 -0.00118 -0.00118 0.31664 D113 -1.38784 -0.00001 0.00000 -0.00006 -0.00006 -1.38790 D114 -1.74342 -0.00001 0.00000 -0.00003 -0.00003 -1.74345 D115 -0.62533 0.00000 0.00000 0.00049 0.00049 -0.62485 D116 2.87303 -0.00002 0.00000 -0.00062 -0.00062 2.87241 D117 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D118 -0.41074 -0.00001 0.00000 -0.00023 -0.00023 -0.41097 D119 -2.33937 0.00001 0.00000 0.00046 0.00046 -2.33891 D120 1.38856 0.00001 0.00000 -0.00008 -0.00008 1.38848 D121 0.35598 0.00000 0.00000 -0.00010 -0.00010 0.35588 D122 -0.05494 0.00000 0.00000 -0.00029 -0.00029 -0.05524 D123 -1.98357 0.00001 0.00000 0.00040 0.00040 -1.98317 D124 1.74436 0.00001 0.00000 -0.00014 -0.00014 1.74422 D125 -0.76265 -0.00001 0.00000 -0.00053 -0.00053 -0.76318 D126 -1.17358 -0.00001 0.00000 -0.00072 -0.00072 -1.17430 D127 -3.10220 0.00000 0.00000 -0.00003 -0.00003 -3.10224 D128 0.62573 0.00000 0.00000 -0.00057 -0.00057 0.62516 D129 2.02216 0.00002 0.00000 0.00058 0.00058 2.02274 D130 1.61124 0.00001 0.00000 0.00038 0.00038 1.61162 D131 -0.31739 0.00002 0.00000 0.00107 0.00107 -0.31632 D132 -2.87264 0.00002 0.00000 0.00053 0.00053 -2.87211 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-2.936550D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.02 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4569 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3917 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6765 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4569 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3915 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7763 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6766 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7765 -DE/DX = 0.0 ! ! R15 R(4,13) 2.6768 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7771 -DE/DX = 0.0 ! ! R17 R(5,7) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(5,12) 2.6768 -DE/DX = 0.0 ! ! R20 R(5,13) 2.0199 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4568 -DE/DX = 0.0 ! ! R22 R(5,16) 2.3915 -DE/DX = 0.0 ! ! R23 R(7,13) 2.457 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7769 -DE/DX = 0.0 ! ! R25 R(8,13) 2.3914 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8174 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0029 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.0862 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.5551 -DE/DX = 0.0 ! ! A5 A(2,1,12) 131.0889 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8744 -DE/DX = 0.0 ! ! A7 A(3,1,10) 82.2454 -DE/DX = 0.0 ! ! A8 A(3,1,11) 122.655 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3416 -DE/DX = 0.0 ! ! A10 A(4,1,12) 83.7897 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.5951 -DE/DX = 0.0 ! ! A12 A(10,1,12) 48.8012 -DE/DX = 0.0 ! ! A13 A(11,1,12) 49.2425 -DE/DX = 0.0 ! ! A14 A(1,4,5) 120.5049 -DE/DX = 0.0 ! ! A15 A(1,4,6) 118.1683 -DE/DX = 0.0 ! ! A16 A(1,4,13) 96.2098 -DE/DX = 0.0 ! ! A17 A(1,4,16) 106.9295 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.174 -DE/DX = 0.0 ! ! A19 A(5,4,9) 96.2192 -DE/DX = 0.0 ! ! A20 A(5,4,11) 106.9257 -DE/DX = 0.0 ! ! A21 A(6,4,9) 109.3417 -DE/DX = 0.0 ! ! A22 A(6,4,11) 86.7404 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.365 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.7671 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.5697 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4588 -DE/DX = 0.0 ! ! A27 A(11,4,13) 59.4608 -DE/DX = 0.0 ! ! A28 A(11,4,16) 54.8195 -DE/DX = 0.0 ! ! A29 A(4,5,7) 118.9971 -DE/DX = 0.0 ! ! A30 A(4,5,8) 118.8774 -DE/DX = 0.0 ! ! A31 A(4,5,12) 83.7808 -DE/DX = 0.0 ! ! A32 A(4,5,15) 127.3559 -DE/DX = 0.0 ! ! A33 A(7,5,8) 113.8149 -DE/DX = 0.0 ! ! A34 A(7,5,12) 131.0883 -DE/DX = 0.0 ! ! A35 A(7,5,15) 87.111 -DE/DX = 0.0 ! ! A36 A(7,5,16) 85.5366 -DE/DX = 0.0 ! ! A37 A(8,5,15) 82.2128 -DE/DX = 0.0 ! ! A38 A(8,5,16) 122.6436 -DE/DX = 0.0 ! ! A39 A(12,5,15) 48.799 -DE/DX = 0.0 ! ! A40 A(12,5,16) 49.2415 -DE/DX = 0.0 ! ! A41 A(15,5,16) 43.5989 -DE/DX = 0.0 ! ! A42 A(2,9,3) 43.5964 -DE/DX = 0.0 ! ! A43 A(2,9,4) 48.8009 -DE/DX = 0.0 ! ! A44 A(2,9,10) 87.086 -DE/DX = 0.0 ! ! A45 A(2,9,11) 82.2541 -DE/DX = 0.0 ! ! A46 A(2,9,12) 127.337 -DE/DX = 0.0 ! ! A47 A(3,9,4) 49.2422 -DE/DX = 0.0 ! ! A48 A(3,9,10) 85.5533 -DE/DX = 0.0 ! ! A49 A(3,9,11) 122.6657 -DE/DX = 0.0 ! ! A50 A(4,9,10) 131.0872 -DE/DX = 0.0 ! ! A51 A(4,9,12) 83.7864 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8166 -DE/DX = 0.0 ! ! A53 A(10,9,12) 119.0007 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.8755 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.5708 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4618 -DE/DX = 0.0 ! ! A57 A(1,12,13) 96.2225 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.3268 -DE/DX = 0.0 ! ! A59 A(3,12,5) 59.4631 -DE/DX = 0.0 ! ! A60 A(3,12,8) 54.8222 -DE/DX = 0.0 ! ! A61 A(3,12,13) 106.9306 -DE/DX = 0.0 ! ! A62 A(3,12,14) 86.7237 -DE/DX = 0.0 ! ! A63 A(5,12,9) 96.2136 -DE/DX = 0.0 ! ! A64 A(5,12,14) 109.3484 -DE/DX = 0.0 ! ! A65 A(8,12,9) 106.9355 -DE/DX = 0.0 ! ! A66 A(8,12,14) 86.7486 -DE/DX = 0.0 ! ! A67 A(9,12,13) 120.5076 -DE/DX = 0.0 ! ! A68 A(9,12,14) 118.1667 -DE/DX = 0.0 ! ! A69 A(13,12,14) 118.169 -DE/DX = 0.0 ! ! A70 A(4,13,7) 48.7968 -DE/DX = 0.0 ! ! A71 A(4,13,8) 49.242 -DE/DX = 0.0 ! ! A72 A(4,13,12) 83.778 -DE/DX = 0.0 ! ! A73 A(4,13,15) 131.0748 -DE/DX = 0.0 ! ! A74 A(7,13,8) 43.5971 -DE/DX = 0.0 ! ! A75 A(7,13,12) 127.3491 -DE/DX = 0.0 ! ! A76 A(7,13,15) 87.1015 -DE/DX = 0.0 ! ! A77 A(7,13,16) 82.2245 -DE/DX = 0.0 ! ! A78 A(8,13,15) 85.5224 -DE/DX = 0.0 ! ! A79 A(8,13,16) 122.6548 -DE/DX = 0.0 ! ! A80 A(12,13,15) 118.9969 -DE/DX = 0.0 ! ! A81 A(12,13,16) 118.8768 -DE/DX = 0.0 ! ! A82 A(15,13,16) 113.8199 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7671 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.1954 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 134.0835 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) 113.7114 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -35.8262 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 164.602 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) -79.5098 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) -99.882 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) 67.2891 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) -92.2827 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) 23.6055 -DE/DX = 0.0 ! ! D12 D(10,1,4,16) 3.2333 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) 43.6939 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) -115.8779 -DE/DX = 0.0 ! ! D15 D(12,1,4,13) 0.0103 -DE/DX = 0.0 ! ! D16 D(12,1,4,16) -20.3618 -DE/DX = 0.0 ! ! D17 D(2,1,12,5) -146.0974 -DE/DX = 0.0 ! ! D18 D(2,1,12,8) -172.3854 -DE/DX = 0.0 ! ! D19 D(2,1,12,13) -123.5388 -DE/DX = 0.0 ! ! D20 D(2,1,12,14) 113.6774 -DE/DX = 0.0 ! ! D21 D(4,1,12,5) -22.5784 -DE/DX = 0.0 ! ! D22 D(4,1,12,8) -48.8664 -DE/DX = 0.0 ! ! D23 D(4,1,12,13) -0.0199 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) -122.8037 -DE/DX = 0.0 ! ! D25 D(10,1,12,5) -177.5583 -DE/DX = 0.0 ! ! D26 D(10,1,12,8) 156.1537 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) -154.9998 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) 82.2164 -DE/DX = 0.0 ! ! D29 D(11,1,12,5) -118.6363 -DE/DX = 0.0 ! ! D30 D(11,1,12,8) -144.9242 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) -96.0777 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) 141.1385 -DE/DX = 0.0 ! ! D33 D(1,3,9,12) -116.2895 -DE/DX = 0.0 ! ! D34 D(1,4,5,7) -177.7546 -DE/DX = 0.0 ! ! D35 D(1,4,5,8) 35.8493 -DE/DX = 0.0 ! ! D36 D(1,4,5,12) -43.6903 -DE/DX = 0.0 ! ! D37 D(1,4,5,15) -67.2318 -DE/DX = 0.0 ! ! D38 D(6,4,5,7) -18.184 -DE/DX = 0.0 ! ! D39 D(6,4,5,8) -164.5801 -DE/DX = 0.0 ! ! D40 D(6,4,5,12) 115.8804 -DE/DX = 0.0 ! ! D41 D(6,4,5,15) 92.3388 -DE/DX = 0.0 ! ! D42 D(9,4,5,7) -134.0525 -DE/DX = 0.0 ! ! D43 D(9,4,5,8) 79.5514 -DE/DX = 0.0 ! ! D44 D(9,4,5,12) 0.0118 -DE/DX = 0.0 ! ! D45 D(9,4,5,15) -23.5297 -DE/DX = 0.0 ! ! D46 D(11,4,5,7) -113.6682 -DE/DX = 0.0 ! ! D47 D(11,4,5,8) 99.9357 -DE/DX = 0.0 ! ! D48 D(11,4,5,12) 20.3962 -DE/DX = 0.0 ! ! D49 D(11,4,5,15) -3.1454 -DE/DX = 0.0 ! ! D50 D(5,4,9,2) -154.9996 -DE/DX = 0.0 ! ! D51 D(5,4,9,3) -96.0754 -DE/DX = 0.0 ! ! D52 D(5,4,9,10) -123.5348 -DE/DX = 0.0 ! ! D53 D(5,4,9,12) -0.0228 -DE/DX = 0.0 ! ! D54 D(6,4,9,2) 82.2074 -DE/DX = 0.0 ! ! D55 D(6,4,9,3) 141.1316 -DE/DX = 0.0 ! ! D56 D(6,4,9,10) 113.6722 -DE/DX = 0.0 ! ! D57 D(6,4,9,12) -122.8159 -DE/DX = 0.0 ! ! D58 D(13,4,9,2) -177.5569 -DE/DX = 0.0 ! ! D59 D(13,4,9,3) -118.6327 -DE/DX = 0.0 ! ! D60 D(13,4,9,10) -146.0921 -DE/DX = 0.0 ! ! D61 D(13,4,9,12) -22.5802 -DE/DX = 0.0 ! ! D62 D(16,4,9,2) 156.1561 -DE/DX = 0.0 ! ! D63 D(16,4,9,3) -144.9197 -DE/DX = 0.0 ! ! D64 D(16,4,9,10) -172.379 -DE/DX = 0.0 ! ! D65 D(16,4,9,12) -48.8671 -DE/DX = 0.0 ! ! D66 D(9,4,11,1) -51.7177 -DE/DX = 0.0 ! ! D67 D(1,4,13,7) 155.0154 -DE/DX = 0.0 ! ! D68 D(1,4,13,8) 96.0881 -DE/DX = 0.0 ! ! D69 D(1,4,13,12) -0.0199 -DE/DX = 0.0 ! ! D70 D(1,4,13,15) 123.4731 -DE/DX = 0.0 ! ! D71 D(6,4,13,7) -82.1942 -DE/DX = 0.0 ! ! D72 D(6,4,13,8) -141.1215 -DE/DX = 0.0 ! ! D73 D(6,4,13,12) 122.7706 -DE/DX = 0.0 ! ! D74 D(6,4,13,15) -113.7364 -DE/DX = 0.0 ! ! D75 D(9,4,13,7) 177.6156 -DE/DX = 0.0 ! ! D76 D(9,4,13,8) 118.6883 -DE/DX = 0.0 ! ! D77 D(9,4,13,12) 22.5803 -DE/DX = 0.0 ! ! D78 D(9,4,13,15) 146.0733 -DE/DX = 0.0 ! ! D79 D(11,4,13,7) -156.0932 -DE/DX = 0.0 ! ! D80 D(11,4,13,8) 144.9794 -DE/DX = 0.0 ! ! D81 D(11,4,13,12) 48.8715 -DE/DX = 0.0 ! ! D82 D(11,4,13,15) 172.3645 -DE/DX = 0.0 ! ! D83 D(4,5,12,1) 22.5787 -DE/DX = 0.0 ! ! D84 D(4,5,12,3) 48.8711 -DE/DX = 0.0 ! ! D85 D(4,5,12,9) -0.0228 -DE/DX = 0.0 ! ! D86 D(4,5,12,14) 122.7618 -DE/DX = 0.0 ! ! D87 D(7,5,12,1) 146.0806 -DE/DX = 0.0 ! ! D88 D(7,5,12,3) 172.373 -DE/DX = 0.0 ! ! D89 D(7,5,12,9) 123.4791 -DE/DX = 0.0 ! ! D90 D(7,5,12,14) -113.7363 -DE/DX = 0.0 ! ! D91 D(15,5,12,1) 177.6201 -DE/DX = 0.0 ! ! D92 D(15,5,12,3) -156.0876 -DE/DX = 0.0 ! ! D93 D(15,5,12,9) 155.0186 -DE/DX = 0.0 ! ! D94 D(15,5,12,14) -82.1969 -DE/DX = 0.0 ! ! D95 D(16,5,12,1) 118.6911 -DE/DX = 0.0 ! ! D96 D(16,5,12,3) 144.9835 -DE/DX = 0.0 ! ! D97 D(16,5,12,9) 96.0896 -DE/DX = 0.0 ! ! D98 D(16,5,12,14) -141.1258 -DE/DX = 0.0 ! ! D99 D(13,5,16,4) -116.2413 -DE/DX = 0.0 ! ! D100 D(5,8,12,13) -51.7624 -DE/DX = 0.0 ! ! D101 D(2,9,12,5) 23.6083 -DE/DX = 0.0 ! ! D102 D(2,9,12,8) 3.2349 -DE/DX = 0.0 ! ! D103 D(2,9,12,13) 67.2967 -DE/DX = 0.0 ! ! D104 D(2,9,12,14) -92.2619 -DE/DX = 0.0 ! ! D105 D(4,9,12,5) 0.0118 -DE/DX = 0.0 ! ! D106 D(4,9,12,8) -20.3615 -DE/DX = 0.0 ! ! D107 D(4,9,12,13) 43.7003 -DE/DX = 0.0 ! ! D108 D(4,9,12,14) -115.8584 -DE/DX = 0.0 ! ! D109 D(10,9,12,5) 134.08 -DE/DX = 0.0 ! ! D110 D(10,9,12,8) 113.7066 -DE/DX = 0.0 ! ! D111 D(10,9,12,13) 177.7684 -DE/DX = 0.0 ! ! D112 D(10,9,12,14) 18.2097 -DE/DX = 0.0 ! ! D113 D(11,9,12,5) -79.5173 -DE/DX = 0.0 ! ! D114 D(11,9,12,8) -99.8907 -DE/DX = 0.0 ! ! D115 D(11,9,12,13) -35.8289 -DE/DX = 0.0 ! ! D116 D(11,9,12,14) 164.6125 -DE/DX = 0.0 ! ! D117 D(1,12,13,4) 0.0103 -DE/DX = 0.0 ! ! D118 D(1,12,13,7) -23.5339 -DE/DX = 0.0 ! ! D119 D(1,12,13,15) -134.0359 -DE/DX = 0.0 ! ! D120 D(1,12,13,16) 79.5587 -DE/DX = 0.0 ! ! D121 D(3,12,13,4) 20.396 -DE/DX = 0.0 ! ! D122 D(3,12,13,7) -3.1481 -DE/DX = 0.0 ! ! D123 D(3,12,13,15) -113.6502 -DE/DX = 0.0 ! ! D124 D(3,12,13,16) 99.9445 -DE/DX = 0.0 ! ! D125 D(9,12,13,4) -43.6969 -DE/DX = 0.0 ! ! D126 D(9,12,13,7) -67.241 -DE/DX = 0.0 ! ! D127 D(9,12,13,15) -177.7431 -DE/DX = 0.0 ! ! D128 D(9,12,13,16) 35.8515 -DE/DX = 0.0 ! ! D129 D(14,12,13,4) 115.8613 -DE/DX = 0.0 ! ! D130 D(14,12,13,7) 92.3172 -DE/DX = 0.0 ! ! D131 D(14,12,13,15) -18.1849 -DE/DX = 0.0 ! ! D132 D(14,12,13,16) -164.5902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982146 -1.206145 0.235476 2 1 0 1.296166 -2.125785 -0.226474 3 1 0 0.850588 -1.277847 1.299199 4 6 0 1.406260 -0.000054 -0.308283 5 6 0 0.982281 1.206328 0.234958 6 1 0 1.774962 -0.000348 -1.319009 7 1 0 1.296296 2.125675 -0.227587 8 1 0 0.851074 1.278670 1.298686 9 6 0 -0.982138 -1.206137 -0.235550 10 1 0 -1.296185 -2.125720 0.226498 11 1 0 -0.850743 -1.277929 -1.299291 12 6 0 -1.406127 -0.000007 0.308198 13 6 0 -0.982191 1.206360 -0.235103 14 1 0 -1.774505 -0.000227 1.319048 15 1 0 -1.295982 2.125711 0.227583 16 1 0 -0.851148 1.278688 -1.298842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 H 1.074223 1.801449 0.000000 4 C 1.389317 2.130151 2.127328 0.000000 5 C 2.412472 3.378523 2.705748 1.389325 0.000000 6 H 2.121068 2.437286 3.056385 1.075877 2.121137 7 H 3.378482 4.251460 3.756820 2.130101 1.075990 8 H 2.705901 3.756931 2.556517 2.127373 1.074228 9 C 2.019969 2.456929 2.391543 2.676634 3.146475 10 H 2.456927 2.631628 2.545232 3.479605 4.036585 11 H 2.391683 2.545390 3.105910 2.776531 3.447525 12 C 2.676547 3.479539 2.776278 2.879161 2.676770 13 C 3.146465 4.036604 3.447382 2.676842 2.019927 14 H 3.198045 4.041739 2.919558 3.572880 3.198577 15 H 4.036235 5.000061 4.164172 3.479675 2.456787 16 H 3.448114 4.165497 4.022635 2.777099 2.391493 6 7 8 9 10 6 H 0.000000 7 H 2.437272 0.000000 8 H 3.056434 1.801431 0.000000 9 C 3.198345 4.036372 3.448015 0.000000 10 H 4.041998 5.000151 4.165354 1.075986 0.000000 11 H 2.920091 4.164474 4.022669 1.074227 1.801444 12 C 3.573113 3.479753 2.776875 1.389309 2.130122 13 C 3.198889 2.456970 2.391359 2.412497 3.378524 14 H 4.422450 4.042445 2.920558 2.121047 2.437248 15 H 4.042620 2.631936 2.544521 3.378491 4.251431 16 H 2.921095 2.544895 3.105593 2.705938 3.756955 11 12 13 14 15 11 H 0.000000 12 C 2.127336 0.000000 13 C 2.705821 1.389323 0.000000 14 H 3.056396 1.075881 2.121084 0.000000 15 H 3.756907 2.130096 1.075988 2.437189 0.000000 16 H 2.556617 2.127355 1.074218 3.056396 1.801471 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 0.976536 -1.206354 0.256956 2 1 0 1.300460 -2.126038 -0.198015 3 1 0 0.821710 -1.278041 1.317543 4 6 0 1.412629 -0.000323 -0.277378 5 6 0 0.977035 1.206118 0.256459 6 1 0 1.803372 -0.000666 -1.279790 7 1 0 1.301236 2.125422 -0.199094 8 1 0 0.822581 1.278475 1.317060 9 6 0 -0.976964 -1.206056 -0.256962 10 1 0 -1.301186 -2.125595 0.198092 11 1 0 -0.822322 -1.277863 -1.317572 12 6 0 -1.412580 0.000134 0.277382 13 6 0 -0.976674 1.206440 -0.256499 14 1 0 -1.803001 -0.000037 1.279924 15 1 0 -1.300385 2.125836 0.199214 16 1 0 -0.822363 1.278754 -1.317113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904878 4.0347398 2.4718591 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63083 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47909 -0.33722 -0.28107 Alpha virt. eigenvalues -- 0.14402 0.20689 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34112 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57303 0.57357 0.87993 0.88837 0.89378 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09160 1.12105 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28946 1.29563 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45963 1.48842 1.61254 1.62733 1.67692 Alpha virt. eigenvalues -- 1.77693 1.95873 2.00078 2.28259 2.30806 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373460 0.387648 0.397048 0.438456 -0.112807 -0.042444 2 H 0.387648 0.471715 -0.024074 -0.044471 0.003386 -0.002381 3 H 0.397048 -0.024074 0.474424 -0.049706 0.000552 0.002277 4 C 0.438456 -0.044471 -0.049706 5.303531 0.438455 0.407688 5 C -0.112807 0.003386 0.000552 0.438455 5.373431 -0.042432 6 H -0.042444 -0.002381 0.002277 0.407688 -0.042432 0.468929 7 H 0.003387 -0.000062 -0.000042 -0.044482 0.387649 -0.002382 8 H 0.000550 -0.000042 0.001855 -0.049697 0.397048 0.002276 9 C 0.093271 -0.010560 -0.021050 -0.055850 -0.018450 0.000217 10 H -0.010563 -0.000291 -0.000566 0.001083 0.000187 -0.000017 11 H -0.021039 -0.000566 0.000964 -0.006385 0.000462 0.000402 12 C -0.055868 0.001084 -0.006391 -0.052678 -0.055839 0.000011 13 C -0.018452 0.000187 0.000462 -0.055826 0.093271 0.000220 14 H 0.000217 -0.000017 0.000403 0.000011 0.000220 0.000004 15 H 0.000187 0.000000 -0.000011 0.001084 -0.010567 -0.000017 16 H 0.000461 -0.000011 -0.000005 -0.006379 -0.021045 0.000401 7 8 9 10 11 12 1 C 0.003387 0.000550 0.093271 -0.010563 -0.021039 -0.055868 2 H -0.000062 -0.000042 -0.010560 -0.000291 -0.000566 0.001084 3 H -0.000042 0.001855 -0.021050 -0.000566 0.000964 -0.006391 4 C -0.044482 -0.049697 -0.055850 0.001083 -0.006385 -0.052678 5 C 0.387649 0.397048 -0.018450 0.000187 0.000462 -0.055839 6 H -0.002382 0.002276 0.000217 -0.000017 0.000402 0.000011 7 H 0.471752 -0.024079 0.000187 0.000000 -0.000011 0.001084 8 H -0.024079 0.474423 0.000461 -0.000011 -0.000005 -0.006385 9 C 0.000187 0.000461 5.373458 0.387648 0.397041 0.438457 10 H 0.000000 -0.000011 0.387648 0.471722 -0.024075 -0.044476 11 H -0.000011 -0.000005 0.397041 -0.024075 0.474417 -0.049702 12 C 0.001084 -0.006385 0.438457 -0.044476 -0.049702 5.303551 13 C -0.010558 -0.021059 -0.112802 0.003386 0.000551 0.438457 14 H -0.000017 0.000401 -0.042451 -0.002381 0.002277 0.407689 15 H -0.000291 -0.000568 0.003387 -0.000062 -0.000042 -0.044485 16 H -0.000568 0.000964 0.000549 -0.000042 0.001855 -0.049697 13 14 15 16 1 C -0.018452 0.000217 0.000187 0.000461 2 H 0.000187 -0.000017 0.000000 -0.000011 3 H 0.000462 0.000403 -0.000011 -0.000005 4 C -0.055826 0.000011 0.001084 -0.006379 5 C 0.093271 0.000220 -0.010567 -0.021045 6 H 0.000220 0.000004 -0.000017 0.000401 7 H -0.010558 -0.000017 -0.000291 -0.000568 8 H -0.021059 0.000401 -0.000568 0.000964 9 C -0.112802 -0.042451 0.003387 0.000549 10 H 0.003386 -0.002381 -0.000062 -0.000042 11 H 0.000551 0.002277 -0.000042 0.001855 12 C 0.438457 0.407689 -0.044485 -0.049697 13 C 5.373443 -0.042444 0.387649 0.397044 14 H -0.042444 0.468958 -0.002382 0.002277 15 H 0.387649 -0.002382 0.471747 -0.024073 16 H 0.397044 0.002277 -0.024073 0.474400 Mulliken atomic charges: 1 1 C -0.433513 2 H 0.218455 3 H 0.223861 4 C -0.224834 5 C -0.433522 6 H 0.207248 7 H 0.218433 8 H 0.223868 9 C -0.433513 10 H 0.218457 11 H 0.223855 12 C -0.224813 13 C -0.433528 14 H 0.207234 15 H 0.218444 16 H 0.223868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008803 4 C -0.017587 5 C 0.008779 9 C 0.008799 12 C -0.017579 13 C 0.008785 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3859 YY= -35.6398 ZZ= -36.8777 XY= 0.0017 XZ= -2.0264 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4181 YY= 3.3280 ZZ= 2.0901 XY= 0.0017 XZ= -2.0264 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0035 YYY= -0.0032 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.0025 XXZ= -0.0022 XZZ= -0.0008 YZZ= 0.0017 YYZ= 0.0004 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6237 YYYY= -308.2448 ZZZZ= -86.4881 XXXY= 0.0120 XXXZ= -13.2118 YYYX= 0.0045 YYYZ= 0.0035 ZZZX= -2.6616 ZZZY= 0.0008 XXYY= -111.4668 XXZZ= -73.4698 YYZZ= -68.8283 XXYZ= 0.0011 YYXZ= -4.0316 ZZXY= 0.0002 N-N= 2.317682699052D+02 E-N=-1.001876791138D+03 KE= 2.312270795908D+02 1|1|UNPC-WINLOVELACE|FTS|RHF|3-21G|C6H10|KEIR|29-Nov-2013|0||# opt=(ts ,modredundant) hf/3-21g geom=connectivity||Chair TS Frozen||0,1|C,0.98 21463267,-1.20614478,0.2354762432|H,1.2961656932,-2.1257847881,-0.2264 738623|H,0.8505875379,-1.2778468219,1.2991991692|C,1.4062598192,-0.000 0542363,-0.3082826436|C,0.9822811253,1.2063275113,0.234957929|H,1.7749 624179,-0.0003477571,-1.3190094962|H,1.2962961985,2.1256752086,-0.2275 874886|H,0.8510739081,1.2786696625,1.2986862683|C,-0.9821375,-1.206136 8635,-0.2355499126|H,-1.2961845291,-2.1257197576,0.2264982159|H,-0.850 7427515,-1.277929109,-1.2992909796|C,-1.406126678,-0.0000066482,0.3081 984844|C,-0.982190651,1.2063597998,-0.235103049|H,-1.7745054096,-0.000 2267422,1.3190477964|H,-1.2959817757,2.1257111587,0.2275832806|H,-0.85 11478218,1.2786878229,-1.2988417252||Version=IA32W-G09RevB.01|State=1- A|HF=-231.619322|RMSD=2.276e-009|RMSF=5.569e-005|Dipole=0.0000491,-0.0 001542,0.0000048|Quadrupole=-4.0915215,2.4742959,1.6172256,0.0002981,- 1.3829351,0.00022|PG=C01 [X(C6H10)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 15:20:21 2013.