Entering Link 1 = C:\G09W\l1.exe PID= 4372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\DielsAlder\Buta_ALF_Trans.chk ---------------------------------- # opt=(calcfc,ts,noeigen) hf/3-21g ---------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=1,11=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.98537 -1.10505 0.5128 H -2.4522 -2.03275 0.5128 H -4.05537 -1.10505 0.5128 C -2.31009 0.06993 0.5128 H -2.84326 0.99763 0.5128 C -0.77009 0.06993 0.5128 H -0.23693 0.99763 0.5128 C -0.08785 -1.10102 0.5128 H -0.61549 -2.03187 0.5128 H 0.98213 -1.09466 0.5128 C -2.15096 -1.33615 2.52447 C -0.82505 -1.33615 2.52447 H -2.74455 -0.41211 2.52447 H -2.74458 -2.26016 2.52445 H -0.23146 -2.26018 2.52445 H -0.23143 -0.41213 2.5245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1901 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.1413 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.3322 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.1501 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.4595 calculate D2E/DX2 analytically ! ! R11 R(4,13) 2.1137 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.3552 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.455 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.1376 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.1554 calculate D2E/DX2 analytically ! ! R19 R(8,15) 2.3262 calculate D2E/DX2 analytically ! ! R20 R(8,16) 2.1312 calculate D2E/DX2 analytically ! ! R21 R(9,11) 2.6246 calculate D2E/DX2 analytically ! ! R22 R(9,12) 2.1389 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.3259 calculate D2E/DX2 analytically ! ! R24 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(11,14) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(12,15) 1.0983 calculate D2E/DX2 analytically ! ! R27 R(12,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 102.9757 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 61.2574 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 112.3952 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 96.4575 calculate D2E/DX2 analytically ! ! A8 A(3,1,14) 95.9262 calculate D2E/DX2 analytically ! ! A9 A(4,1,14) 112.2088 calculate D2E/DX2 analytically ! ! A10 A(13,1,14) 48.5709 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 121.8638 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 95.4689 calculate D2E/DX2 analytically ! ! A16 A(6,4,11) 86.2903 calculate D2E/DX2 analytically ! ! A17 A(6,4,13) 101.861 calculate D2E/DX2 analytically ! ! A18 A(4,6,7) 119.8865 calculate D2E/DX2 analytically ! ! A19 A(4,6,8) 120.2269 calculate D2E/DX2 analytically ! ! A20 A(4,6,12) 88.7174 calculate D2E/DX2 analytically ! ! A21 A(4,6,16) 104.5954 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 119.8865 calculate D2E/DX2 analytically ! ! A23 A(7,6,12) 120.5129 calculate D2E/DX2 analytically ! ! A24 A(7,6,16) 94.0117 calculate D2E/DX2 analytically ! ! A25 A(6,8,9) 120.2269 calculate D2E/DX2 analytically ! ! A26 A(6,8,10) 119.8865 calculate D2E/DX2 analytically ! ! A27 A(6,8,15) 113.546 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 119.8865 calculate D2E/DX2 analytically ! ! A29 A(9,8,15) 62.357 calculate D2E/DX2 analytically ! ! A30 A(9,8,16) 104.3579 calculate D2E/DX2 analytically ! ! A31 A(10,8,12) 110.0398 calculate D2E/DX2 analytically ! ! A32 A(10,8,15) 93.7095 calculate D2E/DX2 analytically ! ! A33 A(10,8,16) 93.7526 calculate D2E/DX2 analytically ! ! A34 A(15,8,16) 48.7474 calculate D2E/DX2 analytically ! ! A35 A(8,9,11) 93.3184 calculate D2E/DX2 analytically ! ! A36 A(1,11,9) 63.0531 calculate D2E/DX2 analytically ! ! A37 A(1,11,12) 112.3952 calculate D2E/DX2 analytically ! ! A38 A(2,11,4) 53.9064 calculate D2E/DX2 analytically ! ! A39 A(2,11,9) 43.8592 calculate D2E/DX2 analytically ! ! A40 A(2,11,12) 98.0541 calculate D2E/DX2 analytically ! ! A41 A(2,11,13) 101.3539 calculate D2E/DX2 analytically ! ! A42 A(2,11,14) 69.6145 calculate D2E/DX2 analytically ! ! A43 A(4,11,9) 64.0548 calculate D2E/DX2 analytically ! ! A44 A(4,11,12) 93.7097 calculate D2E/DX2 analytically ! ! A45 A(4,11,14) 116.4873 calculate D2E/DX2 analytically ! ! A46 A(9,11,13) 122.6306 calculate D2E/DX2 analytically ! ! A47 A(9,11,14) 95.3463 calculate D2E/DX2 analytically ! ! A48 A(12,11,13) 122.7159 calculate D2E/DX2 analytically ! ! A49 A(12,11,14) 122.718 calculate D2E/DX2 analytically ! ! A50 A(13,11,14) 114.5661 calculate D2E/DX2 analytically ! ! A51 A(6,12,9) 54.0848 calculate D2E/DX2 analytically ! ! A52 A(6,12,11) 91.2826 calculate D2E/DX2 analytically ! ! A53 A(6,12,15) 118.0196 calculate D2E/DX2 analytically ! ! A54 A(8,12,11) 110.0006 calculate D2E/DX2 analytically ! ! A55 A(9,12,15) 70.9348 calculate D2E/DX2 analytically ! ! A56 A(9,12,16) 102.7523 calculate D2E/DX2 analytically ! ! A57 A(11,12,15) 122.7159 calculate D2E/DX2 analytically ! ! A58 A(11,12,16) 122.718 calculate D2E/DX2 analytically ! ! A59 A(15,12,16) 114.5661 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -111.3008 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.6992 calculate D2E/DX2 analytically ! ! D7 D(3,1,11,9) 156.8243 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,12) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,12) -55.048 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,16) -76.5243 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,12) 124.952 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,16) 103.4757 calculate D2E/DX2 analytically ! ! D17 D(11,4,6,7) -124.952 calculate D2E/DX2 analytically ! ! D18 D(11,4,6,8) 55.048 calculate D2E/DX2 analytically ! ! D19 D(11,4,6,12) 0.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,6,16) -21.4763 calculate D2E/DX2 analytically ! ! D21 D(13,4,6,7) -103.4752 calculate D2E/DX2 analytically ! ! D22 D(13,4,6,8) 76.5248 calculate D2E/DX2 analytically ! ! D23 D(13,4,6,12) 21.4768 calculate D2E/DX2 analytically ! ! D24 D(13,4,6,16) 0.0005 calculate D2E/DX2 analytically ! ! D25 D(5,4,11,2) 139.5291 calculate D2E/DX2 analytically ! ! D26 D(5,4,11,9) -170.0855 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,12) -123.2044 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 107.1922 calculate D2E/DX2 analytically ! ! D29 D(6,4,11,2) -97.2665 calculate D2E/DX2 analytically ! ! D30 D(6,4,11,9) -46.8811 calculate D2E/DX2 analytically ! ! D31 D(6,4,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,4,11,14) -129.6033 calculate D2E/DX2 analytically ! ! D33 D(11,4,13,1) -62.7108 calculate D2E/DX2 analytically ! ! D34 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D35 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D36 D(4,6,8,15) -70.6196 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,15) 109.3804 calculate D2E/DX2 analytically ! ! D40 D(4,6,12,9) 96.0149 calculate D2E/DX2 analytically ! ! D41 D(4,6,12,11) 0.0 calculate D2E/DX2 analytically ! ! D42 D(4,6,12,15) 128.6312 calculate D2E/DX2 analytically ! ! D43 D(7,6,12,9) -139.5599 calculate D2E/DX2 analytically ! ! D44 D(7,6,12,11) 124.4253 calculate D2E/DX2 analytically ! ! D45 D(7,6,12,15) -106.9435 calculate D2E/DX2 analytically ! ! D46 D(6,8,9,11) -50.1527 calculate D2E/DX2 analytically ! ! D47 D(10,8,9,11) 129.8473 calculate D2E/DX2 analytically ! ! D48 D(15,8,9,11) 52.3665 calculate D2E/DX2 analytically ! ! D49 D(16,8,9,11) 26.8425 calculate D2E/DX2 analytically ! ! D50 D(10,8,12,11) 179.6401 calculate D2E/DX2 analytically ! ! D51 D(12,8,16,6) -114.3856 calculate D2E/DX2 analytically ! ! D52 D(8,9,11,1) 97.8996 calculate D2E/DX2 analytically ! ! D53 D(8,9,11,2) 124.5894 calculate D2E/DX2 analytically ! ! D54 D(8,9,11,4) 60.6418 calculate D2E/DX2 analytically ! ! D55 D(8,9,11,13) 53.7926 calculate D2E/DX2 analytically ! ! D56 D(8,9,11,14) 177.5539 calculate D2E/DX2 analytically ! ! D57 D(1,11,12,6) 28.3986 calculate D2E/DX2 analytically ! ! D58 D(1,11,12,8) 0.1133 calculate D2E/DX2 analytically ! ! D59 D(1,11,12,15) -96.5522 calculate D2E/DX2 analytically ! ! D60 D(1,11,12,16) 83.4482 calculate D2E/DX2 analytically ! ! D61 D(2,11,12,6) 54.0521 calculate D2E/DX2 analytically ! ! D62 D(2,11,12,8) 25.7668 calculate D2E/DX2 analytically ! ! D63 D(2,11,12,15) -70.8987 calculate D2E/DX2 analytically ! ! D64 D(2,11,12,16) 109.1017 calculate D2E/DX2 analytically ! ! D65 D(4,11,12,6) 0.0 calculate D2E/DX2 analytically ! ! D66 D(4,11,12,8) -28.2853 calculate D2E/DX2 analytically ! ! D67 D(4,11,12,15) -124.9508 calculate D2E/DX2 analytically ! ! D68 D(4,11,12,16) 55.0496 calculate D2E/DX2 analytically ! ! D69 D(13,11,12,6) -55.048 calculate D2E/DX2 analytically ! ! D70 D(13,11,12,8) -83.3333 calculate D2E/DX2 analytically ! ! D71 D(13,11,12,15) -179.9988 calculate D2E/DX2 analytically ! ! D72 D(13,11,12,16) 0.0016 calculate D2E/DX2 analytically ! ! D73 D(14,11,12,6) 124.9506 calculate D2E/DX2 analytically ! ! D74 D(14,11,12,8) 96.6653 calculate D2E/DX2 analytically ! ! D75 D(14,11,12,15) -0.0002 calculate D2E/DX2 analytically ! ! D76 D(14,11,12,16) -179.9998 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -2.985367 -1.105048 0.512802 2 1 0 -2.452203 -2.032753 0.512802 3 1 0 -4.055367 -1.105048 0.512802 4 6 0 -2.310092 0.069929 0.512802 5 1 0 -2.843256 0.997634 0.512802 6 6 0 -0.770092 0.069929 0.512802 7 1 0 -0.236929 0.997634 0.512802 8 6 0 -0.087849 -1.101015 0.512802 9 1 0 -0.615492 -2.031871 0.512802 10 1 0 0.982132 -1.094658 0.512802 11 6 0 -2.150961 -1.336147 2.524471 12 6 0 -0.825045 -1.336147 2.524471 13 1 0 -2.744546 -0.412109 2.524471 14 1 0 -2.744577 -2.260161 2.524449 15 1 0 -0.231460 -2.260185 2.524452 16 1 0 -0.231429 -0.412133 2.524497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 11 C 2.190080 2.150074 2.779745 2.459509 3.157945 12 C 2.960947 2.679499 3.812505 2.868663 3.683276 13 H 2.141255 2.599762 2.499045 2.113746 2.458441 14 H 2.332164 2.045464 2.664428 3.108830 3.830103 15 H 3.600705 3.005022 4.472509 3.714415 4.634825 16 H 3.480118 3.406635 4.376020 2.932600 3.585527 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 11 C 2.816143 3.627240 2.891112 2.624598 3.731140 12 C 2.454971 3.136754 2.155356 2.138868 2.714962 13 H 2.859657 3.510318 3.402858 3.347136 4.289617 14 H 3.657135 4.576926 3.528250 2.938000 4.392435 15 H 3.125107 3.828858 2.326163 2.060666 2.622593 16 H 2.137629 2.456500 2.131218 2.611125 2.446526 11 12 13 14 15 11 C 0.000000 12 C 1.325916 0.000000 13 H 1.098267 2.130336 0.000000 14 H 1.098263 2.130353 1.848052 0.000000 15 H 2.130336 1.098267 3.119453 2.513117 0.000000 16 H 2.130353 1.098263 2.513117 3.119474 1.848052 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 -1.510063 -0.251347 0.607308 2 1 0 -0.923267 0.187802 1.386870 3 1 0 -2.572055 -0.120815 0.601362 4 6 0 -0.912825 -0.972305 -0.372535 5 1 0 -1.499622 -1.411455 -1.152098 6 6 0 0.615648 -1.160174 -0.363977 7 1 0 1.087198 -1.729408 -1.137614 8 6 0 1.365517 -0.607014 0.620034 9 1 0 0.899643 -0.036742 1.396339 10 1 0 2.427095 -0.740999 0.620658 11 6 0 -0.456037 1.443168 -0.294966 12 6 0 0.859955 1.281416 -0.287597 13 1 0 -1.102574 1.013382 -1.071794 14 1 0 -0.987818 2.017752 0.475257 15 1 0 1.506491 1.711186 0.489242 16 1 0 1.391737 0.706835 -1.057822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3636170 4.0693815 2.6382513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9750293874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.520731119 A.U. after 13 cycles Convg = 0.8838D-08 -V/T = 2.0007 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.73D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.83D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.94D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 9.85D-08 4.98D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.88D-10 3.78D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.30D-12 2.19D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17724 -11.17638 -11.17338 -11.17141 -11.14666 Alpha occ. eigenvalues -- -11.14461 -1.11010 -1.00848 -1.00443 -0.83804 Alpha occ. eigenvalues -- -0.78245 -0.72850 -0.68791 -0.64125 -0.59667 Alpha occ. eigenvalues -- -0.58892 -0.57488 -0.53137 -0.49383 -0.47336 Alpha occ. eigenvalues -- -0.45659 -0.30801 -0.28577 Alpha virt. eigenvalues -- 0.12311 0.20347 0.25940 0.27561 0.29629 Alpha virt. eigenvalues -- 0.30892 0.32334 0.34061 0.34224 0.35967 Alpha virt. eigenvalues -- 0.39749 0.42308 0.45132 0.49304 0.55365 Alpha virt. eigenvalues -- 0.58893 0.66040 0.82967 0.90176 0.94808 Alpha virt. eigenvalues -- 0.96319 0.98021 1.01970 1.02533 1.06598 Alpha virt. eigenvalues -- 1.07427 1.08595 1.16533 1.17531 1.18458 Alpha virt. eigenvalues -- 1.19707 1.30520 1.32030 1.32621 1.34782 Alpha virt. eigenvalues -- 1.36261 1.38711 1.41276 1.41394 1.44344 Alpha virt. eigenvalues -- 1.48329 1.55540 1.65592 1.68905 1.69854 Alpha virt. eigenvalues -- 1.77561 1.92456 2.00145 2.09912 2.38565 Alpha virt. eigenvalues -- 2.65560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391240 0.410268 0.394774 0.510536 -0.041517 -0.086713 2 H 0.410268 0.445989 -0.017501 -0.054067 0.001736 -0.000296 3 H 0.394774 -0.017501 0.443680 -0.049455 -0.001366 0.002425 4 C 0.510536 -0.054067 -0.049455 5.304673 0.402620 0.407051 5 H -0.041517 0.001736 -0.001366 0.402620 0.434332 -0.026001 6 C -0.086713 -0.000296 0.002425 0.407051 -0.026001 5.310374 7 H 0.001443 0.000071 -0.000025 -0.026034 -0.000005 0.403001 8 C -0.016229 -0.000359 -0.000009 -0.085680 0.001410 0.512396 9 H -0.000198 0.005683 -0.000054 -0.000227 0.000068 -0.053627 10 H -0.000005 -0.000051 0.000000 0.002392 -0.000025 -0.049535 11 C -0.087305 -0.023725 -0.000788 -0.089033 0.000631 -0.040009 12 C -0.023152 -0.006877 0.000429 -0.030627 0.000327 -0.094459 13 H -0.031502 0.001233 -0.000169 -0.028395 0.000433 0.000159 14 H -0.006365 -0.004239 -0.000143 0.000523 -0.000040 0.000530 15 H 0.000643 0.000235 -0.000005 0.000389 -0.000002 0.000846 16 H 0.001353 0.000004 -0.000011 0.000449 -0.000017 -0.027348 7 8 9 10 11 12 1 C 0.001443 -0.016229 -0.000198 -0.000005 -0.087305 -0.023152 2 H 0.000071 -0.000359 0.005683 -0.000051 -0.023725 -0.006877 3 H -0.000025 -0.000009 -0.000054 0.000000 -0.000788 0.000429 4 C -0.026034 -0.085680 -0.000227 0.002392 -0.089033 -0.030627 5 H -0.000005 0.001410 0.000068 -0.000025 0.000631 0.000327 6 C 0.403001 0.512396 -0.053627 -0.049535 -0.040009 -0.094459 7 H 0.436342 -0.042602 0.001761 -0.001362 0.000390 0.000642 8 C -0.042602 5.408365 0.410662 0.394644 -0.029130 -0.097404 9 H 0.001761 0.410662 0.446001 -0.017511 -0.008377 -0.025776 10 H -0.001362 0.394644 -0.017511 0.442907 0.000614 -0.001234 11 C 0.000390 -0.029130 -0.008377 0.000614 5.488760 0.526939 12 C 0.000642 -0.097404 -0.025776 -0.001234 0.526939 5.501499 13 H -0.000021 0.001661 0.000014 -0.000016 0.416833 -0.047056 14 H -0.000003 0.000847 0.000301 -0.000007 0.394253 -0.049910 15 H -0.000042 -0.005979 -0.004243 -0.000286 -0.049466 0.393785 16 H 0.000467 -0.031615 0.001473 -0.000359 -0.046422 0.416221 13 14 15 16 1 C -0.031502 -0.006365 0.000643 0.001353 2 H 0.001233 -0.004239 0.000235 0.000004 3 H -0.000169 -0.000143 -0.000005 -0.000011 4 C -0.028395 0.000523 0.000389 0.000449 5 H 0.000433 -0.000040 -0.000002 -0.000017 6 C 0.000159 0.000530 0.000846 -0.027348 7 H -0.000021 -0.000003 -0.000042 0.000467 8 C 0.001661 0.000847 -0.005979 -0.031615 9 H 0.000014 0.000301 -0.004243 0.001473 10 H -0.000016 -0.000007 -0.000286 -0.000359 11 C 0.416833 0.394253 -0.049466 -0.046422 12 C -0.047056 -0.049910 0.393785 0.416221 13 H 0.473007 -0.023441 0.002016 -0.002242 14 H -0.023441 0.485050 -0.002064 0.002004 15 H 0.002016 -0.002064 0.482897 -0.023811 16 H -0.002242 0.002004 -0.023811 0.472853 Mulliken atomic charges: 1 1 C -0.417269 2 H 0.241897 3 H 0.228218 4 C -0.265115 5 H 0.227418 6 C -0.258794 7 H 0.225976 8 C -0.420978 9 H 0.244051 10 H 0.229834 11 C -0.454164 12 C -0.463349 13 H 0.237484 14 H 0.202703 15 H 0.205087 16 H 0.237001 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052846 4 C -0.037697 6 C -0.032817 8 C 0.052908 11 C -0.013977 12 C -0.021262 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.782462 2 H 0.284384 3 H 0.597007 4 C -0.591161 5 H 0.558095 6 C -0.581737 7 H 0.552076 8 C -0.773529 9 H 0.288117 10 H 0.591626 11 C -0.830337 12 C -0.840913 13 H 0.318619 14 H 0.439879 15 H 0.448702 16 H 0.321633 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.098929 2 H 0.000000 3 H 0.000000 4 C -0.033066 5 H 0.000000 6 C -0.029661 7 H 0.000000 8 C 0.106214 9 H 0.000000 10 H 0.000000 11 C -0.071840 12 C -0.070578 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 558.8583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0130 Y= -0.2577 Z= 0.4427 Tot= 0.5124 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5683 YY= -45.6880 ZZ= -38.5520 XY= -1.3897 XZ= 0.7159 YZ= 5.3150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0345 YY= -6.0852 ZZ= 1.0507 XY= -1.3897 XZ= 0.7159 YZ= 5.3150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3038 YYY= -4.1317 ZZZ= 0.6425 XYY= -0.3309 XXY= -0.9561 XXZ= 0.1690 XZZ= -0.1503 YZZ= -1.0665 YYZ= 1.0911 XYZ= 0.0888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.4323 YYYY= -349.0613 ZZZZ= -118.7912 XXXY= -6.0046 XXXZ= 3.1131 YYYX= -5.2756 YYYZ= 23.1808 ZZZX= 1.5144 ZZZY= 11.1188 XXYY= -110.3926 XXZZ= -74.3902 YYZZ= -73.9245 XXYZ= 7.9877 YYXZ= 1.2320 ZZXY= -0.8835 N-N= 2.329750293874D+02 E-N=-1.004141598708D+03 KE= 2.313505432213D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.258 -2.943 47.164 1.758 14.603 46.665 Calling FoFJK, ICntrl= 100147 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 0.018468745 0.032598678 -0.025357490 2 1 -0.012062701 0.000264534 -0.020329105 3 1 -0.001946271 -0.005088624 0.002843711 4 6 0.049637866 -0.015212328 -0.046399634 5 1 0.002492733 0.003415402 0.001076879 6 6 -0.048118200 -0.012040725 -0.048667155 7 1 -0.002724657 0.003693112 0.000927065 8 6 -0.019295905 0.032313753 -0.026737011 9 1 0.012307734 0.000246051 -0.021197828 10 1 0.001843057 -0.004971961 0.002019165 11 6 -0.030114572 -0.005065857 0.049926466 12 6 0.028568077 -0.004521926 0.046142972 13 1 0.017547720 -0.026660044 0.032251583 14 1 0.010419088 0.013594652 0.010997324 15 1 -0.010409102 0.013425809 0.010104835 16 1 -0.016613610 -0.025990526 0.032398221 ------------------------------------------------------------------- Cartesian Forces: Max 0.049926466 RMS 0.023444035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050659796 RMS 0.008032058 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01205 0.00267 0.00517 0.00780 0.01088 Eigenvalues --- 0.01115 0.01225 0.01464 0.01570 0.01708 Eigenvalues --- 0.01819 0.01907 0.02065 0.02230 0.02453 Eigenvalues --- 0.02690 0.03095 0.03242 0.03410 0.04190 Eigenvalues --- 0.04795 0.06033 0.06414 0.07060 0.07388 Eigenvalues --- 0.08138 0.10814 0.11703 0.15016 0.25470 Eigenvalues --- 0.26401 0.28088 0.29342 0.29604 0.31058 Eigenvalues --- 0.39379 0.40362 0.40545 0.40647 0.41196 Eigenvalues --- 0.42333 0.51532 Eigenvectors required to have negative eigenvalues: R4 R18 D2 D34 D71 1 0.33702 0.31564 0.22990 -0.20600 0.19539 D76 R9 A3 D46 R6 1 -0.19146 0.15951 -0.15288 0.13741 0.13239 RFO step: Lambda0=1.543527996D-03 Lambda=-6.06305789D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.01995706 RMS(Int)= 0.00038225 Iteration 2 RMS(Cart)= 0.00031510 RMS(Int)= 0.00020548 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00408 0.00000 -0.00375 -0.00355 2.01846 R2 2.02201 0.00195 0.00000 0.00211 0.00211 2.02412 R3 2.56096 -0.01992 0.00000 -0.00668 -0.00656 2.55439 R4 4.13865 0.00945 0.00000 -0.00697 -0.00668 4.13197 R5 4.04639 0.00757 0.00000 0.03014 0.03047 4.07686 R6 4.40715 0.01124 0.00000 0.03785 0.03795 4.44510 R7 4.06305 0.01583 0.00000 0.06450 0.06408 4.12714 R8 2.02201 0.00172 0.00000 0.00265 0.00265 2.02465 R9 2.91018 -0.05066 0.00000 -0.12144 -0.12148 2.78870 R10 4.64780 0.01253 0.00000 0.06871 0.06879 4.71659 R11 3.99440 0.02572 0.00000 0.13075 0.13030 4.12470 R12 2.02201 0.00184 0.00000 0.00268 0.00268 2.02469 R13 2.56096 -0.01899 0.00000 -0.00638 -0.00632 2.55464 R14 4.63922 0.01468 0.00000 0.07513 0.07502 4.71425 R15 4.03953 0.02468 0.00000 0.12670 0.12628 4.16581 R16 2.02201 -0.00580 0.00000 -0.00463 -0.00478 2.01723 R17 2.02201 0.00181 0.00000 0.00164 0.00164 2.02365 R18 4.07303 0.01102 0.00000 0.00059 0.00088 4.07392 R19 4.39581 0.01063 0.00000 0.03642 0.03646 4.43227 R20 4.02742 0.00921 0.00000 0.03757 0.03775 4.06517 R21 4.95977 0.00476 0.00000 0.03731 0.03722 4.99699 R22 4.04188 0.01296 0.00000 0.04604 0.04617 4.08805 R23 2.50562 -0.00158 0.00000 0.01403 0.01413 2.51974 R24 2.07542 -0.02518 0.00000 -0.03017 -0.03022 2.04520 R25 2.07542 -0.01933 0.00000 -0.02268 -0.02272 2.05270 R26 2.07542 -0.01828 0.00000 -0.02250 -0.02258 2.05284 R27 2.07542 -0.02475 0.00000 -0.02923 -0.02929 2.04613 A1 2.09241 -0.00992 0.00000 -0.02431 -0.02466 2.06776 A2 2.09836 0.00664 0.00000 0.01577 0.01526 2.11361 A3 1.79726 -0.00340 0.00000 0.02707 0.02672 1.82398 A4 1.06914 0.00246 0.00000 0.03127 0.03099 1.10014 A5 2.09241 0.00328 0.00000 0.00854 0.00841 2.10082 A6 1.96167 -0.00553 0.00000 -0.02956 -0.02964 1.93203 A7 1.68350 -0.00016 0.00000 -0.02280 -0.02300 1.66051 A8 1.67423 -0.00173 0.00000 -0.02267 -0.02263 1.65160 A9 1.95841 0.00026 0.00000 0.02597 0.02598 1.98440 A10 0.84772 -0.01106 0.00000 -0.01584 -0.01597 0.83175 A11 2.09836 -0.00207 0.00000 -0.00817 -0.00815 2.09020 A12 2.09241 0.00628 0.00000 0.01431 0.01376 2.10617 A13 2.09241 -0.00420 0.00000 -0.00613 -0.00602 2.08639 A14 2.12692 -0.00375 0.00000 -0.01315 -0.01317 2.11375 A15 1.66625 0.00362 0.00000 0.00035 0.00025 1.66649 A16 1.50605 0.00539 0.00000 0.01767 0.01750 1.52355 A17 1.77781 -0.00105 0.00000 0.00335 0.00345 1.78126 A18 2.09241 -0.00381 0.00000 -0.00473 -0.00457 2.08784 A19 2.09836 0.00598 0.00000 0.01018 0.00969 2.10805 A20 1.54841 0.00544 0.00000 0.01286 0.01259 1.56100 A21 1.82553 -0.00201 0.00000 -0.00436 -0.00427 1.82126 A22 2.09241 -0.00216 0.00000 -0.00545 -0.00548 2.08693 A23 2.10335 -0.00355 0.00000 -0.00906 -0.00900 2.09434 A24 1.64081 0.00394 0.00000 0.00525 0.00516 1.64597 A25 2.09836 -0.00096 0.00000 0.00443 0.00355 2.10191 A26 2.09241 0.00497 0.00000 0.01026 0.01023 2.10264 A27 1.98175 0.00084 0.00000 0.02589 0.02591 2.00766 A28 2.09241 -0.00401 0.00000 -0.01469 -0.01470 2.07771 A29 1.08834 0.00451 0.00000 0.02574 0.02577 1.11411 A30 1.82139 -0.00520 0.00000 0.01400 0.01399 1.83538 A31 1.92056 -0.00501 0.00000 -0.02167 -0.02179 1.89877 A32 1.63554 -0.00254 0.00000 -0.01814 -0.01815 1.61739 A33 1.63629 0.00220 0.00000 -0.01043 -0.01056 1.62573 A34 0.85080 -0.01056 0.00000 -0.01584 -0.01589 0.83491 A35 1.62871 -0.00277 0.00000 -0.02318 -0.02318 1.60554 A36 1.10048 -0.00933 0.00000 -0.01523 -0.01575 1.08474 A37 1.96167 -0.00596 0.00000 -0.01070 -0.01117 1.95050 A38 0.94084 -0.00684 0.00000 -0.01351 -0.01338 0.92747 A39 0.76549 -0.00289 0.00000 -0.00546 -0.00543 0.76006 A40 1.71137 0.00060 0.00000 0.00062 0.00070 1.71207 A41 1.76896 -0.00041 0.00000 0.01679 0.01682 1.78578 A42 1.21500 0.00229 0.00000 0.02204 0.02201 1.23701 A43 1.11797 -0.01225 0.00000 -0.02649 -0.02639 1.09157 A44 1.63554 -0.00494 0.00000 -0.01664 -0.01643 1.61911 A45 2.03309 -0.00125 0.00000 0.01827 0.01826 2.05134 A46 2.14031 -0.00656 0.00000 0.00465 0.00471 2.14502 A47 1.66411 0.00281 0.00000 0.01530 0.01540 1.67950 A48 2.14180 -0.00489 0.00000 -0.01247 -0.01245 2.12935 A49 2.14183 0.00212 0.00000 0.00148 0.00132 2.14316 A50 1.99956 0.00277 0.00000 0.01099 0.01039 2.00994 A51 0.94396 -0.00934 0.00000 -0.01644 -0.01647 0.92748 A52 1.59318 -0.00588 0.00000 -0.01389 -0.01365 1.57953 A53 2.05983 -0.00239 0.00000 0.01304 0.01302 2.07285 A54 1.91987 -0.00679 0.00000 -0.01158 -0.01183 1.90805 A55 1.23805 0.00537 0.00000 0.02407 0.02416 1.26221 A56 1.79337 -0.00020 0.00000 0.01787 0.01795 1.81131 A57 2.14180 0.00425 0.00000 0.00334 0.00323 2.14503 A58 2.14183 -0.00803 0.00000 -0.01531 -0.01542 2.12642 A59 1.99956 0.00377 0.00000 0.01197 0.01161 2.01116 D1 3.14159 -0.00323 0.00000 -0.03767 -0.03826 3.10333 D2 0.00000 -0.00409 0.00000 -0.06888 -0.06951 -0.06951 D3 0.00000 0.00125 0.00000 0.01021 0.01034 0.01034 D4 3.14159 0.00039 0.00000 -0.02099 -0.02091 3.12068 D5 -1.94257 0.00118 0.00000 0.01455 0.01454 -1.92803 D6 1.19903 0.00033 0.00000 -0.01666 -0.01671 1.18232 D7 2.73710 0.00138 0.00000 0.00365 0.00369 2.74079 D8 3.14159 0.00268 0.00000 0.00896 0.00906 -3.13253 D9 3.14159 0.00070 0.00000 0.02830 0.02835 -3.11324 D10 0.00000 0.00017 0.00000 -0.00056 -0.00066 -0.00066 D11 -0.96077 -0.00130 0.00000 0.02436 0.02433 -0.93644 D12 -1.33560 0.00266 0.00000 0.02996 0.03002 -1.30558 D13 0.00000 -0.00016 0.00000 -0.00280 -0.00283 -0.00283 D14 3.14159 -0.00068 0.00000 -0.03166 -0.03184 3.10975 D15 2.18082 -0.00216 0.00000 -0.00674 -0.00685 2.17397 D16 1.80599 0.00180 0.00000 -0.00114 -0.00116 1.80483 D17 -2.18082 0.00216 0.00000 0.00334 0.00344 -2.17739 D18 0.96077 0.00163 0.00000 -0.02552 -0.02557 0.93520 D19 0.00000 0.00016 0.00000 -0.00059 -0.00058 -0.00058 D20 -0.37483 0.00412 0.00000 0.00500 0.00511 -0.36972 D21 -1.80598 -0.00236 0.00000 -0.00321 -0.00319 -1.80917 D22 1.33561 -0.00289 0.00000 -0.03207 -0.03220 1.30341 D23 0.37484 -0.00436 0.00000 -0.00715 -0.00721 0.36763 D24 0.00001 -0.00040 0.00000 -0.00155 -0.00152 -0.00151 D25 2.43524 -0.00221 0.00000 -0.01268 -0.01291 2.42233 D26 -2.96855 0.00107 0.00000 -0.00466 -0.00473 -2.97328 D27 -2.15032 0.00231 0.00000 0.00055 0.00067 -2.14966 D28 1.87086 0.00380 0.00000 0.00133 0.00165 1.87250 D29 -1.69762 -0.00481 0.00000 -0.01213 -0.01248 -1.71010 D30 -0.81823 -0.00153 0.00000 -0.00411 -0.00430 -0.82253 D31 0.00000 -0.00029 0.00000 0.00110 0.00109 0.00109 D32 -2.26201 0.00119 0.00000 0.00188 0.00207 -2.25993 D33 -1.09451 -0.00120 0.00000 0.00562 0.00582 -1.08869 D34 0.00000 0.00447 0.00000 0.05974 0.06016 0.06016 D35 3.14159 -0.00159 0.00000 0.01364 0.01358 -3.12801 D36 -1.23254 -0.00102 0.00000 0.01606 0.01629 -1.21625 D37 3.14159 0.00394 0.00000 0.03087 0.03117 -3.11043 D38 0.00000 -0.00211 0.00000 -0.01522 -0.01541 -0.01541 D39 1.90905 -0.00155 0.00000 -0.01281 -0.01270 1.89635 D40 1.67578 0.00113 0.00000 0.00556 0.00558 1.68135 D41 0.00000 -0.00029 0.00000 0.00110 0.00109 0.00109 D42 2.24504 -0.00030 0.00000 0.00138 0.00131 2.24635 D43 -2.43578 -0.00106 0.00000 0.00536 0.00534 -2.43043 D44 2.17163 -0.00247 0.00000 0.00091 0.00086 2.17249 D45 -1.86652 -0.00248 0.00000 0.00119 0.00107 -1.86544 D46 -0.87533 -0.00873 0.00000 -0.05473 -0.05459 -0.92992 D47 2.26626 -0.00268 0.00000 -0.00864 -0.00867 2.25759 D48 0.91397 -0.00514 0.00000 -0.01240 -0.01203 0.90194 D49 0.46849 -0.00040 0.00000 0.00081 0.00107 0.46956 D50 3.13531 -0.00137 0.00000 -0.00078 -0.00075 3.13456 D51 -1.99641 -0.00403 0.00000 -0.00748 -0.00765 -2.00406 D52 1.70867 -0.00786 0.00000 -0.00810 -0.00848 1.70019 D53 2.17450 -0.00275 0.00000 -0.00002 -0.00014 2.17435 D54 1.05840 -0.00425 0.00000 -0.00508 -0.00530 1.05310 D55 0.93886 -0.00771 0.00000 -0.01805 -0.01822 0.92064 D56 3.09890 -0.00531 0.00000 0.01154 0.01126 3.11016 D57 0.49565 -0.00787 0.00000 -0.01789 -0.01772 0.47793 D58 0.00198 0.00034 0.00000 -0.00207 -0.00201 -0.00004 D59 -1.68515 -0.00213 0.00000 -0.02508 -0.02500 -1.71016 D60 1.45645 -0.00278 0.00000 0.01314 0.01329 1.46973 D61 0.94339 -0.00737 0.00000 -0.01648 -0.01640 0.92699 D62 0.44972 0.00084 0.00000 -0.00065 -0.00069 0.44902 D63 -1.23742 -0.00163 0.00000 -0.02366 -0.02368 -1.26110 D64 1.90418 -0.00228 0.00000 0.01456 0.01461 1.91879 D65 0.00000 0.00018 0.00000 -0.00069 -0.00065 -0.00065 D66 -0.49367 0.00839 0.00000 0.01514 0.01506 -0.47861 D67 -2.18080 0.00592 0.00000 -0.00788 -0.00793 -2.18873 D68 0.96080 0.00527 0.00000 0.03034 0.03036 0.99116 D69 -0.96077 -0.00547 0.00000 -0.03320 -0.03312 -0.99389 D70 -1.45444 0.00273 0.00000 -0.01737 -0.01741 -1.47185 D71 -3.14157 0.00027 0.00000 -0.04038 -0.04040 3.10121 D72 0.00003 -0.00039 0.00000 -0.00216 -0.00211 -0.00209 D73 2.18080 -0.00442 0.00000 0.01006 0.01017 2.19097 D74 1.68713 0.00379 0.00000 0.02588 0.02587 1.71300 D75 0.00000 0.00132 0.00000 0.00287 0.00288 0.00288 D76 -3.14159 0.00067 0.00000 0.04109 0.04117 -3.10042 Item Value Threshold Converged? Maximum Force 0.050660 0.000450 NO RMS Force 0.008032 0.000300 NO Maximum Displacement 0.072447 0.001800 NO RMS Displacement 0.020018 0.001200 NO Predicted change in Energy=-2.336110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963790 -1.093228 0.516971 2 1 0 -2.459457 -2.034069 0.480213 3 1 0 -4.034719 -1.088310 0.536513 4 6 0 -2.275566 0.069694 0.483424 5 1 0 -2.804919 1.001187 0.485978 6 6 0 -0.799852 0.071426 0.482888 7 1 0 -0.271329 1.003415 0.482421 8 6 0 -0.106626 -1.088664 0.516666 9 1 0 -0.618154 -2.025181 0.488923 10 1 0 0.964151 -1.081293 0.528640 11 6 0 -2.155275 -1.350816 2.532147 12 6 0 -0.821887 -1.348866 2.533662 13 1 0 -2.730208 -0.434243 2.557917 14 1 0 -2.742280 -2.264703 2.544691 15 1 0 -0.230490 -2.260022 2.544903 16 1 0 -0.252133 -0.428472 2.558874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068122 0.000000 3 H 1.071119 1.838228 0.000000 4 C 1.351727 2.111787 2.106754 0.000000 5 H 2.100661 3.054858 2.425069 1.071401 0.000000 6 C 2.457683 2.680934 3.436892 1.475715 2.210148 7 H 3.412690 3.743557 4.305966 2.211064 2.533594 8 C 2.857167 2.535928 3.928143 2.459105 3.413093 9 H 2.524149 1.841345 3.543008 2.671244 3.733745 10 H 3.927976 3.554042 4.998881 3.438398 4.306325 11 C 2.186546 2.183986 2.753866 2.495914 3.184456 12 C 2.952989 2.714368 3.791937 2.885996 3.694343 13 H 2.157379 2.636210 2.493116 2.182699 2.521700 14 H 2.352248 2.096485 2.662157 3.148976 3.861121 15 H 3.597894 3.046685 4.458553 3.722849 4.637061 16 H 3.458952 3.430897 4.339733 2.941079 3.585741 6 7 8 9 10 6 C 0.000000 7 H 1.071420 0.000000 8 C 1.351856 2.098832 0.000000 9 H 2.104475 3.048397 1.067471 0.000000 10 H 2.107739 2.423748 1.070869 1.842876 0.000000 11 C 2.838910 3.645962 2.885801 2.644291 3.717190 12 C 2.494672 3.169216 2.155824 2.163300 2.698451 13 H 2.878840 3.524292 3.387943 3.357468 4.264379 14 H 3.671724 4.586846 3.527410 2.965715 4.382072 15 H 3.164132 3.860767 2.345456 2.105347 2.623335 16 H 2.204453 2.522366 2.151195 2.639725 2.455071 11 12 13 14 15 11 C 0.000000 12 C 1.333391 0.000000 13 H 1.082274 2.116321 0.000000 14 H 1.086242 2.127626 1.830548 0.000000 15 H 2.128759 1.086315 3.095517 2.511794 0.000000 16 H 2.115037 1.082764 2.478082 3.093991 1.831731 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 -1.502003 -0.170515 0.590696 2 1 0 -0.924955 0.214296 1.402990 3 1 0 -2.553238 0.033788 0.569207 4 6 0 -0.936745 -0.945006 -0.362095 5 1 0 -1.542780 -1.348548 -1.148082 6 6 0 0.515082 -1.209331 -0.353991 7 1 0 0.949465 -1.804132 -1.132107 8 6 0 1.308913 -0.682326 0.604973 9 1 0 0.887358 -0.111389 1.402353 10 1 0 2.363686 -0.867206 0.598993 11 6 0 -0.374824 1.485624 -0.285464 12 6 0 0.937252 1.248233 -0.279553 13 1 0 -1.020790 1.117357 -1.071863 14 1 0 -0.866568 2.091089 0.470526 15 1 0 1.604577 1.641182 0.482254 16 1 0 1.417193 0.673487 -1.061667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3150243 4.1694735 2.6401845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7331232743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.543870911 A.U. after 13 cycles Convg = 0.9835D-08 -V/T = 2.0002 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 0.010805765 0.021428492 -0.019416134 2 1 -0.009132563 -0.000220844 -0.017922038 3 1 -0.001215020 -0.003437658 0.002723871 4 6 0.030496888 -0.005992116 -0.040298012 5 1 0.001487769 0.002247538 0.001246448 6 6 -0.028782891 -0.003526295 -0.042247317 7 1 -0.001806370 0.002504430 0.001018586 8 6 -0.012237102 0.022130891 -0.020275926 9 1 0.010432889 -0.001339428 -0.019260718 10 1 0.001133125 -0.003745429 0.001981388 11 6 -0.020080021 -0.005957632 0.040122720 12 6 0.018165417 -0.004203816 0.035933511 13 1 0.010111132 -0.016835496 0.028466157 14 1 0.006454936 0.006850821 0.010062889 15 1 -0.006634441 0.006731355 0.009407735 16 1 -0.009199514 -0.016634814 0.028456839 ------------------------------------------------------------------- Cartesian Forces: Max 0.042247317 RMS 0.017432624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029666278 RMS 0.005547084 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 --- -0.01163 0.00266 0.00516 0.00778 0.01090 Eigenvalues --- 0.01115 0.01224 0.01461 0.01570 0.01657 Eigenvalues --- 0.01815 0.01895 0.02037 0.02097 0.02433 Eigenvalues --- 0.02680 0.02980 0.03200 0.03424 0.04185 Eigenvalues --- 0.04794 0.06026 0.06413 0.07051 0.07384 Eigenvalues --- 0.08130 0.10805 0.11710 0.16093 0.25468 Eigenvalues --- 0.26510 0.28082 0.29335 0.29592 0.31061 Eigenvalues --- 0.39419 0.40360 0.40544 0.40651 0.41208 Eigenvalues --- 0.42326 0.51597 Eigenvectors required to have negative eigenvalues: R4 R18 D2 D34 D71 1 0.33308 0.31207 0.23545 -0.21162 0.20075 D76 A3 D46 D56 A30 1 -0.19733 -0.15275 0.14064 -0.13239 -0.13221 RFO step: Lambda0=9.703033587D-04 Lambda=-4.29122679D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.01785121 RMS(Int)= 0.00032888 Iteration 2 RMS(Cart)= 0.00026917 RMS(Int)= 0.00017351 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01846 -0.00243 0.00000 -0.00164 -0.00153 2.01693 R2 2.02412 0.00125 0.00000 0.00158 0.00158 2.02570 R3 2.55439 -0.01169 0.00000 -0.00380 -0.00373 2.55066 R4 4.13197 0.00844 0.00000 0.00977 0.00993 4.14190 R5 4.07686 0.00760 0.00000 0.04603 0.04634 4.12319 R6 4.44510 0.00973 0.00000 0.04955 0.04969 4.49480 R7 4.12714 0.01306 0.00000 0.07251 0.07222 4.19936 R8 2.02465 0.00122 0.00000 0.00200 0.00200 2.02666 R9 2.78870 -0.02967 0.00000 -0.06019 -0.06016 2.72854 R10 4.71659 0.01199 0.00000 0.08200 0.08195 4.79855 R11 4.12470 0.02071 0.00000 0.13930 0.13903 4.26373 R12 2.02469 0.00129 0.00000 0.00191 0.00191 2.02660 R13 2.55464 -0.01142 0.00000 -0.00370 -0.00362 2.55101 R14 4.71425 0.01352 0.00000 0.08688 0.08672 4.80097 R15 4.16581 0.02025 0.00000 0.13605 0.13579 4.30160 R16 2.01723 -0.00334 0.00000 -0.00220 -0.00230 2.01493 R17 2.02365 0.00113 0.00000 0.00129 0.00129 2.02494 R18 4.07392 0.00941 0.00000 0.01714 0.01733 4.09124 R19 4.43227 0.00932 0.00000 0.04855 0.04862 4.48089 R20 4.06517 0.00868 0.00000 0.05269 0.05289 4.11806 R21 4.99699 0.00600 0.00000 0.05260 0.05255 5.04953 R22 4.08805 0.01059 0.00000 0.05543 0.05553 4.14358 R23 2.51974 0.00035 0.00000 0.01088 0.01086 2.53060 R24 2.04520 -0.01528 0.00000 -0.01699 -0.01703 2.02817 R25 2.05270 -0.01179 0.00000 -0.01345 -0.01352 2.03918 R26 2.05284 -0.01128 0.00000 -0.01344 -0.01354 2.03930 R27 2.04613 -0.01500 0.00000 -0.01671 -0.01679 2.02934 A1 2.06776 -0.00682 0.00000 -0.01927 -0.01956 2.04820 A2 2.11361 0.00438 0.00000 0.01188 0.01129 2.12490 A3 1.82398 -0.00184 0.00000 0.02486 0.02461 1.84860 A4 1.10014 0.00203 0.00000 0.02917 0.02893 1.12907 A5 2.10082 0.00228 0.00000 0.00545 0.00539 2.10622 A6 1.93203 -0.00404 0.00000 -0.02744 -0.02751 1.90452 A7 1.66051 -0.00061 0.00000 -0.02286 -0.02302 1.63749 A8 1.65160 -0.00149 0.00000 -0.02040 -0.02040 1.63120 A9 1.98440 0.00084 0.00000 0.02605 0.02607 2.01047 A10 0.83175 -0.00724 0.00000 -0.01446 -0.01451 0.81724 A11 2.09020 -0.00154 0.00000 -0.00585 -0.00583 2.08437 A12 2.10617 0.00421 0.00000 0.00877 0.00824 2.11441 A13 2.08639 -0.00271 0.00000 -0.00380 -0.00373 2.08267 A14 2.11375 -0.00248 0.00000 -0.01089 -0.01090 2.10286 A15 1.66649 0.00231 0.00000 0.00066 0.00056 1.66705 A16 1.52355 0.00338 0.00000 0.01075 0.01063 1.53418 A17 1.78126 -0.00080 0.00000 -0.00122 -0.00108 1.78018 A18 2.08784 -0.00239 0.00000 -0.00337 -0.00329 2.08456 A19 2.10805 0.00361 0.00000 0.00518 0.00469 2.11274 A20 1.56100 0.00314 0.00000 0.00534 0.00516 1.56616 A21 1.82126 -0.00165 0.00000 -0.00891 -0.00878 1.81248 A22 2.08693 -0.00126 0.00000 -0.00257 -0.00258 2.08435 A23 2.09434 -0.00215 0.00000 -0.00622 -0.00617 2.08818 A24 1.64597 0.00274 0.00000 0.00608 0.00598 1.65195 A25 2.10191 -0.00054 0.00000 0.00502 0.00420 2.10610 A26 2.10264 0.00333 0.00000 0.00700 0.00699 2.10963 A27 2.00766 0.00134 0.00000 0.02549 0.02550 2.03315 A28 2.07771 -0.00298 0.00000 -0.01376 -0.01375 2.06397 A29 1.11411 0.00301 0.00000 0.02182 0.02184 1.13595 A30 1.83538 -0.00329 0.00000 0.01225 0.01224 1.84762 A31 1.89877 -0.00359 0.00000 -0.01923 -0.01934 1.87943 A32 1.61739 -0.00195 0.00000 -0.01524 -0.01527 1.60211 A33 1.62573 0.00111 0.00000 -0.01086 -0.01096 1.61477 A34 0.83491 -0.00695 0.00000 -0.01480 -0.01478 0.82013 A35 1.60554 -0.00176 0.00000 -0.02021 -0.02023 1.58531 A36 1.08474 -0.00581 0.00000 -0.01046 -0.01086 1.07388 A37 1.95050 -0.00369 0.00000 -0.00692 -0.00729 1.94321 A38 0.92747 -0.00479 0.00000 -0.01570 -0.01552 0.91195 A39 0.76006 -0.00131 0.00000 -0.00118 -0.00115 0.75890 A40 1.71207 0.00086 0.00000 0.00318 0.00324 1.71531 A41 1.78578 -0.00025 0.00000 0.01489 0.01493 1.80071 A42 1.23701 0.00172 0.00000 0.02087 0.02082 1.25783 A43 1.09157 -0.00796 0.00000 -0.02094 -0.02085 1.07072 A44 1.61911 -0.00301 0.00000 -0.00964 -0.00949 1.60962 A45 2.05134 -0.00079 0.00000 0.01373 0.01376 2.06510 A46 2.14502 -0.00387 0.00000 0.00890 0.00890 2.15391 A47 1.67950 0.00220 0.00000 0.01445 0.01449 1.69400 A48 2.12935 -0.00325 0.00000 -0.00855 -0.00861 2.12073 A49 2.14316 0.00138 0.00000 -0.00067 -0.00085 2.14231 A50 2.00994 0.00181 0.00000 0.00771 0.00715 2.01710 A51 0.92748 -0.00637 0.00000 -0.01716 -0.01711 0.91038 A52 1.57953 -0.00351 0.00000 -0.00645 -0.00630 1.57323 A53 2.07285 -0.00163 0.00000 0.00889 0.00892 2.08177 A54 1.90805 -0.00436 0.00000 -0.00703 -0.00720 1.90085 A55 1.26221 0.00368 0.00000 0.02073 0.02080 1.28301 A56 1.81131 0.00005 0.00000 0.01588 0.01597 1.82729 A57 2.14503 0.00263 0.00000 0.00022 0.00009 2.14511 A58 2.12642 -0.00511 0.00000 -0.00949 -0.00966 2.11676 A59 2.01116 0.00246 0.00000 0.00805 0.00771 2.01887 D1 3.10333 -0.00316 0.00000 -0.03830 -0.03873 3.06459 D2 -0.06951 -0.00476 0.00000 -0.07089 -0.07134 -0.14085 D3 0.01034 0.00108 0.00000 0.00949 0.00960 0.01994 D4 3.12068 -0.00052 0.00000 -0.02309 -0.02300 3.09768 D5 -1.92803 0.00084 0.00000 0.01251 0.01254 -1.91549 D6 1.18232 -0.00076 0.00000 -0.02007 -0.02007 1.16225 D7 2.74079 0.00112 0.00000 0.00499 0.00507 2.74585 D8 -3.13253 0.00190 0.00000 0.00818 0.00830 -3.12423 D9 -3.11324 0.00135 0.00000 0.02966 0.02969 -3.08356 D10 -0.00066 -0.00001 0.00000 -0.00112 -0.00118 -0.00184 D11 -0.93644 -0.00001 0.00000 0.02449 0.02449 -0.91195 D12 -1.30558 0.00267 0.00000 0.02995 0.03001 -1.27557 D13 -0.00283 -0.00022 0.00000 -0.00289 -0.00292 -0.00575 D14 3.10975 -0.00159 0.00000 -0.03368 -0.03379 3.07597 D15 2.17397 -0.00159 0.00000 -0.00806 -0.00812 2.16585 D16 1.80483 0.00110 0.00000 -0.00261 -0.00260 1.80223 D17 -2.17739 0.00143 0.00000 0.00436 0.00440 -2.17299 D18 0.93520 0.00006 0.00000 -0.02642 -0.02647 0.90873 D19 -0.00058 0.00006 0.00000 -0.00081 -0.00080 -0.00138 D20 -0.36972 0.00275 0.00000 0.00465 0.00472 -0.36500 D21 -1.80917 -0.00154 0.00000 -0.00156 -0.00159 -1.81076 D22 1.30341 -0.00291 0.00000 -0.03234 -0.03245 1.27096 D23 0.36763 -0.00290 0.00000 -0.00673 -0.00678 0.36085 D24 -0.00151 -0.00022 0.00000 -0.00127 -0.00127 -0.00277 D25 2.42233 -0.00192 0.00000 -0.00969 -0.00991 2.41242 D26 -2.97328 0.00106 0.00000 0.00116 0.00119 -2.97209 D27 -2.14966 0.00168 0.00000 0.00242 0.00248 -2.14718 D28 1.87250 0.00253 0.00000 0.00337 0.00360 1.87610 D29 -1.71010 -0.00372 0.00000 -0.01057 -0.01086 -1.72096 D30 -0.82253 -0.00074 0.00000 0.00027 0.00024 -0.82229 D31 0.00109 -0.00012 0.00000 0.00153 0.00153 0.00263 D32 -2.25993 0.00073 0.00000 0.00249 0.00265 -2.25728 D33 -1.08869 -0.00080 0.00000 0.00616 0.00624 -1.08245 D34 0.06016 0.00437 0.00000 0.06053 0.06085 0.12101 D35 -3.12801 -0.00046 0.00000 0.01636 0.01628 -3.11173 D36 -1.21625 0.00029 0.00000 0.02074 0.02087 -1.19538 D37 -3.11043 0.00298 0.00000 0.02975 0.02998 -3.08045 D38 -0.01541 -0.00185 0.00000 -0.01442 -0.01460 -0.03001 D39 1.89635 -0.00109 0.00000 -0.01004 -0.01000 1.88635 D40 1.68135 0.00094 0.00000 0.00665 0.00663 1.68798 D41 0.00109 -0.00012 0.00000 0.00153 0.00153 0.00262 D42 2.24635 -0.00011 0.00000 0.00122 0.00115 2.24750 D43 -2.43043 -0.00061 0.00000 0.00386 0.00384 -2.42660 D44 2.17249 -0.00167 0.00000 -0.00126 -0.00126 2.17122 D45 -1.86544 -0.00166 0.00000 -0.00156 -0.00164 -1.86709 D46 -0.92992 -0.00667 0.00000 -0.05329 -0.05326 -0.98318 D47 2.25759 -0.00208 0.00000 -0.01030 -0.01036 2.24723 D48 0.90194 -0.00343 0.00000 -0.01377 -0.01347 0.88847 D49 0.46956 -0.00016 0.00000 0.00066 0.00082 0.47039 D50 3.13456 -0.00056 0.00000 0.00018 0.00018 3.13474 D51 -2.00406 -0.00269 0.00000 -0.00578 -0.00588 -2.00994 D52 1.70019 -0.00504 0.00000 -0.00491 -0.00525 1.69494 D53 2.17435 -0.00206 0.00000 -0.00183 -0.00195 2.17240 D54 1.05310 -0.00249 0.00000 0.00169 0.00151 1.05461 D55 0.92064 -0.00538 0.00000 -0.01534 -0.01559 0.90505 D56 3.11016 -0.00335 0.00000 0.01281 0.01258 3.12274 D57 0.47793 -0.00534 0.00000 -0.01731 -0.01714 0.46079 D58 -0.00004 0.00012 0.00000 -0.00233 -0.00228 -0.00232 D59 -1.71016 -0.00169 0.00000 -0.02363 -0.02356 -1.73371 D60 1.46973 -0.00137 0.00000 0.01638 0.01644 1.48617 D61 0.92699 -0.00523 0.00000 -0.01826 -0.01813 0.90886 D62 0.44902 0.00023 0.00000 -0.00329 -0.00327 0.44575 D63 -1.26110 -0.00158 0.00000 -0.02459 -0.02455 -1.28565 D64 1.91879 -0.00126 0.00000 0.01542 0.01545 1.93424 D65 -0.00065 0.00008 0.00000 -0.00088 -0.00085 -0.00149 D66 -0.47861 0.00554 0.00000 0.01410 0.01401 -0.46460 D67 -2.18873 0.00373 0.00000 -0.00721 -0.00726 -2.19600 D68 0.99116 0.00405 0.00000 0.03280 0.03273 1.02388 D69 -0.99389 -0.00430 0.00000 -0.03574 -0.03560 -1.02948 D70 -1.47185 0.00116 0.00000 -0.02076 -0.02074 -1.49259 D71 3.10121 -0.00065 0.00000 -0.04207 -0.04202 3.05919 D72 -0.00209 -0.00033 0.00000 -0.00206 -0.00202 -0.00411 D73 2.19097 -0.00272 0.00000 0.00863 0.00873 2.19969 D74 1.71300 0.00274 0.00000 0.02361 0.02358 1.73658 D75 0.00288 0.00093 0.00000 0.00231 0.00231 0.00519 D76 -3.10042 0.00125 0.00000 0.04231 0.04230 -3.05812 Item Value Threshold Converged? Maximum Force 0.029666 0.000450 NO RMS Force 0.005547 0.000300 NO Maximum Displacement 0.072963 0.001800 NO RMS Displacement 0.017882 0.001200 NO Predicted change in Energy=-1.675583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953047 -1.082315 0.519144 2 1 0 -2.472423 -2.032476 0.445985 3 1 0 -4.024180 -1.074040 0.560300 4 6 0 -2.257542 0.072478 0.451638 5 1 0 -2.784900 1.006302 0.457866 6 6 0 -0.813665 0.075666 0.449978 7 1 0 -0.288676 1.010811 0.449617 8 6 0 -0.114736 -1.077240 0.518079 9 1 0 -0.612111 -2.018823 0.463876 10 1 0 0.956475 -1.070124 0.544071 11 6 0 -2.159000 -1.365268 2.542363 12 6 0 -0.819871 -1.361090 2.545245 13 1 0 -2.722887 -0.453640 2.595794 14 1 0 -2.739900 -2.274339 2.566365 15 1 0 -0.230831 -2.265040 2.567025 16 1 0 -0.265239 -0.443008 2.597485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067313 0.000000 3 H 1.071955 1.827462 0.000000 4 C 1.349753 2.115901 2.108867 0.000000 5 H 2.096270 3.054824 2.423661 1.072460 0.000000 6 C 2.433652 2.682491 3.411950 1.443882 2.179888 7 H 3.388936 3.745712 4.279351 2.181033 2.496241 8 C 2.838317 2.544870 3.909674 2.432671 3.387410 9 H 2.521921 1.860448 3.541769 2.661040 3.724571 10 H 3.909621 3.562735 4.980683 3.412329 4.279820 11 C 2.191800 2.222206 2.737204 2.539282 3.218885 12 C 2.955206 2.754738 3.780212 2.916369 3.717934 13 H 2.181899 2.679018 2.494293 2.256269 2.589597 14 H 2.378543 2.150827 2.667282 3.195668 3.900051 15 H 3.605983 3.094775 4.453641 3.747854 4.655480 16 H 3.457243 3.467999 4.321801 2.973156 3.609316 6 7 8 9 10 6 C 0.000000 7 H 1.072431 0.000000 8 C 1.349938 2.096402 0.000000 9 H 2.104211 3.046883 1.066254 0.000000 10 H 2.110707 2.426853 1.071549 1.834918 0.000000 11 C 2.874768 3.677424 2.891315 2.672098 3.713013 12 C 2.540561 3.209321 2.164992 2.192687 2.691610 13 H 2.920586 3.560348 3.392379 3.383822 4.257620 14 H 3.702972 4.613170 3.538363 3.002205 4.382123 15 H 3.209437 3.901021 2.371187 2.151565 2.632463 16 H 2.276308 2.593738 2.179181 2.675032 2.470296 11 12 13 14 15 11 C 0.000000 12 C 1.339138 0.000000 13 H 1.073261 2.108907 0.000000 14 H 1.079088 2.126260 1.821017 0.000000 15 H 2.127917 1.079151 3.080964 2.509086 0.000000 16 H 2.107115 1.073881 2.457672 3.078748 1.822611 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 -1.502691 -0.000581 0.576377 2 1 0 -0.916312 0.294713 1.417873 3 1 0 -2.518503 0.339852 0.540057 4 6 0 -1.029915 -0.857458 -0.353181 5 1 0 -1.675118 -1.184421 -1.145002 6 6 0 0.350554 -1.280589 -0.345428 7 1 0 0.710302 -1.919743 -1.127843 8 6 0 1.211702 -0.829968 0.591427 9 1 0 0.865819 -0.239329 1.408990 10 1 0 2.241899 -1.124492 0.578440 11 6 0 -0.198112 1.540490 -0.276360 12 6 0 1.083119 1.150973 -0.272592 13 1 0 -0.863174 1.273609 -1.075332 14 1 0 -0.609458 2.201348 0.470963 15 1 0 1.789731 1.466954 0.479355 16 1 0 1.486873 0.554312 -1.068958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3100506 4.1513956 2.6140119 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.5124481856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.560463784 A.U. after 14 cycles Convg = 0.9075D-08 -V/T = 2.0001 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 0.005709449 0.014018155 -0.015609733 2 1 -0.006720762 -0.000298268 -0.014902549 3 1 -0.000735336 -0.002092780 0.002308156 4 6 0.016617718 -0.001221781 -0.033593487 5 1 0.001102343 0.001554901 0.001173800 6 6 -0.015131344 0.000450242 -0.035280947 7 1 -0.001345242 0.001726854 0.000875004 8 6 -0.007399714 0.015262860 -0.016150437 9 1 0.008726359 -0.001981405 -0.016649958 10 1 0.000678496 -0.002639495 0.001734681 11 6 -0.012283713 -0.005766603 0.032240128 12 6 0.010208213 -0.003551149 0.028087900 13 1 0.005510993 -0.010366520 0.024583589 14 1 0.003862290 0.002677097 0.008563692 15 1 -0.004099349 0.002585609 0.008142698 16 1 -0.004700403 -0.010357718 0.024477463 ------------------------------------------------------------------- Cartesian Forces: Max 0.035280947 RMS 0.013183419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016485004 RMS 0.003924261 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 --- -0.00988 0.00266 0.00516 0.00777 0.01092 Eigenvalues --- 0.01113 0.01223 0.01453 0.01528 0.01569 Eigenvalues --- 0.01807 0.01896 0.01984 0.02080 0.02425 Eigenvalues --- 0.02672 0.02910 0.03187 0.03430 0.04182 Eigenvalues --- 0.04791 0.06019 0.06408 0.07034 0.07376 Eigenvalues --- 0.08115 0.10777 0.11687 0.16552 0.25450 Eigenvalues --- 0.26571 0.28066 0.29312 0.29563 0.31045 Eigenvalues --- 0.39391 0.40351 0.40541 0.40651 0.41200 Eigenvalues --- 0.42277 0.51606 Eigenvectors required to have negative eigenvalues: R4 R18 D2 D34 D71 1 0.34010 0.32195 0.22933 -0.20734 0.19811 D76 A3 R19 R6 D46 1 -0.19602 -0.14959 0.14479 0.14468 0.13666 RFO step: Lambda0=2.417633628D-03 Lambda=-3.22108007D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.01829458 RMS(Int)= 0.00046308 Iteration 2 RMS(Cart)= 0.00035822 RMS(Int)= 0.00026636 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00026636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01693 -0.00139 0.00000 -0.00062 -0.00035 2.01658 R2 2.02570 0.00081 0.00000 0.00115 0.00115 2.02685 R3 2.55066 -0.00676 0.00000 0.00357 0.00379 2.55445 R4 4.14190 0.00743 0.00000 -0.01845 -0.01851 4.12340 R5 4.12319 0.00722 0.00000 0.04363 0.04372 4.16692 R6 4.49480 0.00827 0.00000 0.03613 0.03628 4.53108 R7 4.19936 0.01051 0.00000 0.06383 0.06360 4.26296 R8 2.02666 0.00082 0.00000 0.00121 0.00121 2.02787 R9 2.72854 -0.01561 0.00000 -0.02853 -0.02832 2.70022 R10 4.79855 0.01066 0.00000 0.07462 0.07452 4.87307 R11 4.26373 0.01649 0.00000 0.14813 0.14806 4.41179 R12 2.02660 0.00085 0.00000 0.00109 0.00109 2.02769 R13 2.55101 -0.00685 0.00000 0.00403 0.00436 2.55537 R14 4.80097 0.01171 0.00000 0.07765 0.07743 4.87840 R15 4.30160 0.01632 0.00000 0.14401 0.14388 4.44548 R16 2.01493 -0.00180 0.00000 -0.00080 -0.00074 2.01419 R17 2.02494 0.00070 0.00000 0.00103 0.00103 2.02596 R18 4.09124 0.00804 0.00000 -0.01011 -0.01010 4.08114 R19 4.48089 0.00800 0.00000 0.03509 0.03518 4.51607 R20 4.11806 0.00793 0.00000 0.05066 0.05070 4.16876 R21 5.04953 0.00618 0.00000 0.05001 0.04996 5.09950 R22 4.14358 0.00860 0.00000 0.04919 0.04924 4.19282 R23 2.53060 0.00078 0.00000 0.01361 0.01335 2.54395 R24 2.02817 -0.00884 0.00000 -0.00763 -0.00756 2.02061 R25 2.03918 -0.00683 0.00000 -0.00685 -0.00691 2.03227 R26 2.03930 -0.00660 0.00000 -0.00682 -0.00690 2.03240 R27 2.02934 -0.00866 0.00000 -0.00774 -0.00769 2.02166 A1 2.04820 -0.00444 0.00000 -0.01457 -0.01501 2.03319 A2 2.12490 0.00267 0.00000 0.00775 0.00664 2.13154 A3 1.84860 -0.00101 0.00000 0.03760 0.03743 1.88602 A4 1.12907 0.00154 0.00000 0.03915 0.03886 1.16793 A5 2.10622 0.00150 0.00000 0.00182 0.00174 2.10796 A6 1.90452 -0.00282 0.00000 -0.03065 -0.03088 1.87363 A7 1.63749 -0.00070 0.00000 -0.02946 -0.02964 1.60785 A8 1.63120 -0.00113 0.00000 -0.02573 -0.02572 1.60548 A9 2.01047 0.00100 0.00000 0.03547 0.03552 2.04598 A10 0.81724 -0.00466 0.00000 -0.00920 -0.00944 0.80780 A11 2.08437 -0.00106 0.00000 -0.00295 -0.00298 2.08139 A12 2.11441 0.00267 0.00000 0.00001 -0.00078 2.11362 A13 2.08267 -0.00170 0.00000 0.00070 0.00080 2.08347 A14 2.10286 -0.00156 0.00000 -0.00965 -0.00976 2.09309 A15 1.66705 0.00149 0.00000 -0.00145 -0.00145 1.66560 A16 1.53418 0.00193 0.00000 0.00770 0.00758 1.54176 A17 1.78018 -0.00072 0.00000 -0.00221 -0.00220 1.77798 A18 2.08456 -0.00148 0.00000 0.00059 0.00070 2.08526 A19 2.11274 0.00203 0.00000 -0.00172 -0.00242 2.11032 A20 1.56616 0.00157 0.00000 0.00173 0.00160 1.56776 A21 1.81248 -0.00143 0.00000 -0.01067 -0.01064 1.80184 A22 2.08435 -0.00064 0.00000 -0.00090 -0.00096 2.08339 A23 2.08818 -0.00120 0.00000 -0.00449 -0.00458 2.08360 A24 1.65195 0.00192 0.00000 0.00439 0.00436 1.65631 A25 2.10610 -0.00026 0.00000 0.00612 0.00469 2.11079 A26 2.10963 0.00211 0.00000 0.00231 0.00229 2.11193 A27 2.03315 0.00140 0.00000 0.03369 0.03367 2.06682 A28 2.06397 -0.00212 0.00000 -0.01288 -0.01288 2.05109 A29 1.13595 0.00189 0.00000 0.02962 0.02969 1.16564 A30 1.84762 -0.00211 0.00000 0.02526 0.02521 1.87283 A31 1.87943 -0.00246 0.00000 -0.02062 -0.02083 1.85860 A32 1.60211 -0.00138 0.00000 -0.01806 -0.01810 1.58402 A33 1.61477 0.00050 0.00000 -0.01631 -0.01635 1.59843 A34 0.82013 -0.00451 0.00000 -0.00962 -0.00975 0.81037 A35 1.58531 -0.00108 0.00000 -0.02767 -0.02782 1.55749 A36 1.07388 -0.00347 0.00000 -0.00674 -0.00721 1.06667 A37 1.94321 -0.00214 0.00000 -0.00502 -0.00548 1.93773 A38 0.91195 -0.00342 0.00000 -0.01268 -0.01264 0.89931 A39 0.75890 -0.00041 0.00000 -0.00255 -0.00230 0.75661 A40 1.71531 0.00090 0.00000 0.00028 0.00053 1.71584 A41 1.80071 -0.00016 0.00000 0.02749 0.02742 1.82813 A42 1.25783 0.00123 0.00000 0.02813 0.02804 1.28587 A43 1.07072 -0.00504 0.00000 -0.01445 -0.01449 1.05623 A44 1.60962 -0.00164 0.00000 -0.00702 -0.00690 1.60272 A45 2.06510 -0.00066 0.00000 0.02145 0.02152 2.08662 A46 2.15391 -0.00213 0.00000 0.02288 0.02276 2.17668 A47 1.69400 0.00163 0.00000 0.01665 0.01669 1.71069 A48 2.12073 -0.00208 0.00000 -0.00676 -0.00704 2.11369 A49 2.14231 0.00087 0.00000 -0.00424 -0.00463 2.13767 A50 2.01710 0.00109 0.00000 0.00643 0.00535 2.02245 A51 0.91038 -0.00435 0.00000 -0.01245 -0.01256 0.89781 A52 1.57323 -0.00187 0.00000 -0.00242 -0.00229 1.57094 A53 2.08177 -0.00126 0.00000 0.01638 0.01643 2.09820 A54 1.90085 -0.00264 0.00000 -0.00326 -0.00348 1.89737 A55 1.28301 0.00239 0.00000 0.02474 0.02488 1.30789 A56 1.82729 0.00014 0.00000 0.02831 0.02837 1.85565 A57 2.14511 0.00157 0.00000 -0.00430 -0.00464 2.14047 A58 2.11676 -0.00308 0.00000 -0.00631 -0.00681 2.10995 A59 2.01887 0.00147 0.00000 0.00673 0.00598 2.02485 D1 3.06459 -0.00274 0.00000 -0.05098 -0.05138 3.01321 D2 -0.14085 -0.00448 0.00000 -0.09201 -0.09225 -0.23310 D3 0.01994 0.00085 0.00000 0.01226 0.01235 0.03229 D4 3.09768 -0.00089 0.00000 -0.02878 -0.02852 3.06916 D5 -1.91549 0.00050 0.00000 0.01736 0.01747 -1.89802 D6 1.16225 -0.00124 0.00000 -0.02367 -0.02340 1.13885 D7 2.74585 0.00095 0.00000 0.00282 0.00299 2.74885 D8 -3.12423 0.00135 0.00000 0.00619 0.00637 -3.11786 D9 -3.08356 0.00149 0.00000 0.03768 0.03761 -3.04595 D10 -0.00184 -0.00010 0.00000 -0.00171 -0.00172 -0.00356 D11 -0.91195 0.00055 0.00000 0.03365 0.03343 -0.87852 D12 -1.27557 0.00233 0.00000 0.03640 0.03636 -1.23921 D13 -0.00575 -0.00022 0.00000 -0.00345 -0.00344 -0.00920 D14 3.07597 -0.00181 0.00000 -0.04284 -0.04277 3.03319 D15 2.16585 -0.00116 0.00000 -0.00747 -0.00763 2.15823 D16 1.80223 0.00062 0.00000 -0.00472 -0.00469 1.79754 D17 -2.17299 0.00095 0.00000 0.00282 0.00299 -2.17000 D18 0.90873 -0.00064 0.00000 -0.03657 -0.03634 0.87239 D19 -0.00138 0.00001 0.00000 -0.00121 -0.00119 -0.00257 D20 -0.36500 0.00179 0.00000 0.00155 0.00174 -0.36326 D21 -1.81076 -0.00095 0.00000 -0.00057 -0.00060 -1.81136 D22 1.27096 -0.00255 0.00000 -0.03996 -0.03994 1.23102 D23 0.36085 -0.00189 0.00000 -0.00459 -0.00479 0.35606 D24 -0.00277 -0.00012 0.00000 -0.00184 -0.00185 -0.00463 D25 2.41242 -0.00143 0.00000 -0.00728 -0.00765 2.40477 D26 -2.97209 0.00112 0.00000 -0.00145 -0.00134 -2.97343 D27 -2.14718 0.00126 0.00000 -0.00046 -0.00043 -2.14761 D28 1.87610 0.00171 0.00000 -0.00069 -0.00029 1.87581 D29 -1.72096 -0.00271 0.00000 -0.00450 -0.00491 -1.72587 D30 -0.82229 -0.00015 0.00000 0.00133 0.00140 -0.82089 D31 0.00263 -0.00002 0.00000 0.00232 0.00231 0.00494 D32 -2.25728 0.00043 0.00000 0.00209 0.00245 -2.25482 D33 -1.08245 -0.00053 0.00000 0.01472 0.01491 -1.06753 D34 0.12101 0.00383 0.00000 0.08079 0.08106 0.20207 D35 -3.11173 0.00014 0.00000 0.02204 0.02183 -3.08990 D36 -1.19538 0.00094 0.00000 0.02624 0.02612 -1.16926 D37 -3.08045 0.00220 0.00000 0.04145 0.04182 -3.03862 D38 -0.03001 -0.00148 0.00000 -0.01729 -0.01740 -0.04741 D39 1.88635 -0.00068 0.00000 -0.01310 -0.01312 1.87323 D40 1.68798 0.00077 0.00000 0.00500 0.00500 1.69298 D41 0.00262 -0.00002 0.00000 0.00231 0.00231 0.00493 D42 2.24750 0.00000 0.00000 0.00266 0.00241 2.24990 D43 -2.42660 -0.00040 0.00000 0.00519 0.00520 -2.42140 D44 2.17122 -0.00119 0.00000 0.00250 0.00251 2.17373 D45 -1.86709 -0.00117 0.00000 0.00285 0.00260 -1.86448 D46 -0.98318 -0.00501 0.00000 -0.06482 -0.06490 -1.04809 D47 2.24723 -0.00164 0.00000 -0.00833 -0.00842 2.23881 D48 0.88847 -0.00235 0.00000 -0.01207 -0.01173 0.87674 D49 0.47039 -0.00010 0.00000 0.00114 0.00142 0.47180 D50 3.13474 -0.00019 0.00000 0.00129 0.00123 3.13597 D51 -2.00994 -0.00171 0.00000 -0.00595 -0.00636 -2.01630 D52 1.69494 -0.00314 0.00000 0.00405 0.00356 1.69850 D53 2.17240 -0.00159 0.00000 0.00451 0.00433 2.17674 D54 1.05461 -0.00122 0.00000 0.00963 0.00944 1.06404 D55 0.90505 -0.00369 0.00000 -0.01172 -0.01234 0.89271 D56 3.12274 -0.00210 0.00000 0.02732 0.02717 -3.13327 D57 0.46079 -0.00362 0.00000 -0.01377 -0.01374 0.44706 D58 -0.00232 0.00002 0.00000 -0.00293 -0.00288 -0.00520 D59 -1.73371 -0.00125 0.00000 -0.03078 -0.03074 -1.76446 D60 1.48617 -0.00050 0.00000 0.03121 0.03121 1.51738 D61 0.90886 -0.00375 0.00000 -0.01521 -0.01517 0.89369 D62 0.44575 -0.00011 0.00000 -0.00437 -0.00431 0.44144 D63 -1.28565 -0.00138 0.00000 -0.03223 -0.03218 -1.31782 D64 1.93424 -0.00062 0.00000 0.02976 0.02977 1.96401 D65 -0.00149 0.00002 0.00000 -0.00128 -0.00124 -0.00273 D66 -0.46460 0.00366 0.00000 0.00957 0.00962 -0.45499 D67 -2.19600 0.00239 0.00000 -0.01829 -0.01825 -2.21425 D68 1.02388 0.00315 0.00000 0.04370 0.04370 1.06759 D69 -1.02948 -0.00339 0.00000 -0.04676 -0.04666 -1.07614 D70 -1.49259 0.00025 0.00000 -0.03591 -0.03580 -1.52840 D71 3.05919 -0.00102 0.00000 -0.06377 -0.06367 2.99553 D72 -0.00411 -0.00026 0.00000 -0.00178 -0.00171 -0.00582 D73 2.19969 -0.00174 0.00000 0.01856 0.01855 2.21825 D74 1.73658 0.00190 0.00000 0.02940 0.02941 1.76599 D75 0.00519 0.00063 0.00000 0.00155 0.00155 0.00673 D76 -3.05812 0.00138 0.00000 0.06354 0.06350 -2.99462 Item Value Threshold Converged? Maximum Force 0.016485 0.000450 NO RMS Force 0.003924 0.000300 NO Maximum Displacement 0.077408 0.001800 NO RMS Displacement 0.018315 0.001200 NO Predicted change in Energy=-1.185436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943199 -1.074356 0.527825 2 1 0 -2.481250 -2.028686 0.406917 3 1 0 -4.013535 -1.066136 0.596419 4 6 0 -2.248262 0.079845 0.417675 5 1 0 -2.777077 1.013531 0.429293 6 6 0 -0.819379 0.083630 0.414136 7 1 0 -0.293859 1.019137 0.414542 8 6 0 -0.121361 -1.069192 0.525203 9 1 0 -0.605949 -2.014158 0.434235 10 1 0 0.949783 -1.064081 0.570034 11 6 0 -2.164270 -1.377582 2.543384 12 6 0 -0.818092 -1.370732 2.547013 13 1 0 -2.721550 -0.469817 2.636757 14 1 0 -2.737274 -2.286635 2.586259 15 1 0 -0.233522 -2.272614 2.586841 16 1 0 -0.273736 -0.454301 2.638300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067128 0.000000 3 H 1.072563 1.819426 0.000000 4 C 1.351758 2.121392 2.112205 0.000000 5 H 2.096801 3.056648 2.425237 1.073102 0.000000 6 C 2.421667 2.687703 3.399680 1.428893 2.167378 7 H 3.378542 3.751528 4.268188 2.168403 2.483268 8 C 2.821844 2.550234 3.892826 2.419826 3.376352 9 H 2.520858 1.875556 3.540719 2.661262 3.725683 10 H 3.893224 3.567780 4.963388 3.399893 4.269164 11 C 2.182007 2.255860 2.703230 2.578718 3.249974 12 C 2.946360 2.789087 3.756121 2.946802 3.742601 13 H 2.205037 2.731300 2.487529 2.334621 2.660131 14 H 2.397744 2.209438 2.660437 3.246863 3.942737 15 H 3.608007 3.140676 4.439129 3.781339 4.682246 16 H 3.458989 3.511534 4.304615 3.019146 3.647047 6 7 8 9 10 6 C 0.000000 7 H 1.073008 0.000000 8 C 1.352243 2.098361 0.000000 9 H 2.108712 3.049372 1.065862 0.000000 10 H 2.114586 2.431177 1.072094 1.827947 0.000000 11 C 2.911627 3.711424 2.888189 2.698537 3.699962 12 C 2.581537 3.245571 2.159647 2.218745 2.669806 13 H 2.977348 3.612327 3.402777 3.422259 4.254783 14 H 3.743607 4.649168 3.545859 3.041052 4.376550 15 H 3.258183 3.944382 2.389802 2.199821 2.632162 16 H 2.352446 2.667682 2.206012 2.720555 2.479225 11 12 13 14 15 11 C 0.000000 12 C 1.346200 0.000000 13 H 1.069259 2.107807 0.000000 14 H 1.075430 2.126894 1.817588 0.000000 15 H 2.128558 1.075500 3.072922 2.503791 0.000000 16 H 2.106080 1.069814 2.447863 3.070696 1.819485 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 -1.428300 0.426963 0.563924 2 1 0 -0.818049 0.523628 1.433988 3 1 0 -2.292764 1.059823 0.513106 4 6 0 -1.238499 -0.558745 -0.341397 5 1 0 -1.949317 -0.685686 -1.135231 6 6 0 -0.047878 -1.348743 -0.333724 7 1 0 0.116119 -2.064177 -1.116414 8 6 0 0.925713 -1.129060 0.578647 9 1 0 0.756594 -0.495182 1.418682 10 1 0 1.839647 -1.689087 0.556721 11 6 0 0.248157 1.547101 -0.270303 12 6 0 1.372134 0.806203 -0.269612 13 1 0 -0.440816 1.504836 -1.086909 14 1 0 0.056838 2.306864 0.466383 15 1 0 2.144075 0.923970 0.469940 16 1 0 1.599711 0.152696 -1.085479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3448727 4.0945019 2.5887347 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0659418202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.572278406 A.U. after 14 cycles Convg = 0.9311D-08 -V/T = 2.0002 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 0.003021029 0.008781343 -0.011392800 2 1 -0.004945430 -0.000244064 -0.012142807 3 1 -0.000437636 -0.001158792 0.001677593 4 6 0.012731344 0.001097894 -0.027263407 5 1 0.001123664 0.001168524 0.000948094 6 6 -0.011413626 0.001891142 -0.028709216 7 1 -0.001235539 0.001255801 0.000613457 8 6 -0.004769379 0.010410043 -0.011681657 9 1 0.007272048 -0.002040004 -0.014275032 10 1 0.000404910 -0.001796540 0.001297203 11 6 -0.009555397 -0.004459932 0.024356347 12 6 0.007309220 -0.002243886 0.020390418 13 1 0.003101348 -0.006912619 0.021208361 14 1 0.002409031 0.000607399 0.007075696 15 1 -0.002625538 0.000596672 0.006865864 16 1 -0.002390048 -0.006952983 0.021031885 ------------------------------------------------------------------- Cartesian Forces: Max 0.028709216 RMS 0.010298015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013405506 RMS 0.002984403 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 --- -0.01128 0.00266 0.00516 0.00785 0.01085 Eigenvalues --- 0.01112 0.01224 0.01465 0.01542 0.01568 Eigenvalues --- 0.01812 0.01919 0.02067 0.02184 0.02418 Eigenvalues --- 0.02666 0.02982 0.03185 0.03408 0.04175 Eigenvalues --- 0.04783 0.06009 0.06400 0.06999 0.07363 Eigenvalues --- 0.08083 0.10718 0.11632 0.16449 0.25402 Eigenvalues --- 0.26511 0.28029 0.29250 0.29500 0.30978 Eigenvalues --- 0.39284 0.40327 0.40536 0.40648 0.41172 Eigenvalues --- 0.42167 0.51573 Eigenvectors required to have negative eigenvalues: R4 R18 D2 D34 D71 1 0.34100 0.32267 0.22916 -0.20830 0.20019 D76 A3 R19 R6 D1 1 -0.19857 -0.14844 0.14643 0.14569 0.13899 RFO step: Lambda0=4.990867661D-04 Lambda=-2.39835027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.01704450 RMS(Int)= 0.00027510 Iteration 2 RMS(Cart)= 0.00021636 RMS(Int)= 0.00014618 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01658 -0.00086 0.00000 0.00030 0.00035 2.01693 R2 2.02685 0.00054 0.00000 0.00089 0.00089 2.02774 R3 2.55445 -0.00352 0.00000 0.00228 0.00231 2.55676 R4 4.12340 0.00572 0.00000 0.01521 0.01520 4.13859 R5 4.16692 0.00630 0.00000 0.06334 0.06350 4.23041 R6 4.53108 0.00659 0.00000 0.04957 0.04970 4.58078 R7 4.26296 0.00822 0.00000 0.06797 0.06789 4.33085 R8 2.02787 0.00047 0.00000 0.00101 0.00101 2.02888 R9 2.70022 -0.01116 0.00000 -0.02109 -0.02101 2.67921 R10 4.87307 0.00872 0.00000 0.07999 0.07989 4.95297 R11 4.41179 0.01341 0.00000 0.14590 0.14581 4.55761 R12 2.02769 0.00049 0.00000 0.00089 0.00089 2.02858 R13 2.55537 -0.00383 0.00000 0.00177 0.00184 2.55721 R14 4.87840 0.00942 0.00000 0.08135 0.08119 4.95959 R15 4.44548 0.01329 0.00000 0.14139 0.14128 4.58676 R16 2.01419 -0.00103 0.00000 0.00027 0.00024 2.01442 R17 2.02596 0.00045 0.00000 0.00085 0.00085 2.02682 R18 4.08114 0.00613 0.00000 0.02209 0.02213 4.10327 R19 4.51607 0.00641 0.00000 0.04827 0.04836 4.56444 R20 4.16876 0.00679 0.00000 0.06882 0.06894 4.23770 R21 5.09950 0.00567 0.00000 0.06600 0.06596 5.16546 R22 4.19282 0.00690 0.00000 0.06039 0.06047 4.25329 R23 2.54395 0.00158 0.00000 0.01007 0.00996 2.55391 R24 2.02061 -0.00543 0.00000 -0.00382 -0.00377 2.01684 R25 2.03227 -0.00393 0.00000 -0.00344 -0.00349 2.02877 R26 2.03240 -0.00390 0.00000 -0.00351 -0.00359 2.02881 R27 2.02166 -0.00538 0.00000 -0.00419 -0.00417 2.01748 A1 2.03319 -0.00293 0.00000 -0.00962 -0.00991 2.02328 A2 2.13154 0.00143 0.00000 0.00211 0.00151 2.13305 A3 1.88602 -0.00041 0.00000 0.02171 0.02160 1.90762 A4 1.16793 0.00129 0.00000 0.02497 0.02489 1.19282 A5 2.10796 0.00111 0.00000 0.00091 0.00077 2.10872 A6 1.87363 -0.00200 0.00000 -0.01812 -0.01820 1.85543 A7 1.60785 -0.00068 0.00000 -0.01832 -0.01834 1.58951 A8 1.60548 -0.00083 0.00000 -0.01083 -0.01083 1.59465 A9 2.04598 0.00098 0.00000 0.02451 0.02451 2.07049 A10 0.80780 -0.00309 0.00000 -0.01151 -0.01154 0.79626 A11 2.08139 -0.00074 0.00000 -0.00231 -0.00227 2.07912 A12 2.11362 0.00199 0.00000 0.00405 0.00362 2.11725 A13 2.08347 -0.00138 0.00000 -0.00424 -0.00418 2.07929 A14 2.09309 -0.00106 0.00000 -0.00540 -0.00541 2.08768 A15 1.66560 0.00097 0.00000 0.00276 0.00277 1.66837 A16 1.54176 0.00151 0.00000 0.00608 0.00601 1.54777 A17 1.77798 -0.00026 0.00000 -0.00243 -0.00235 1.77562 A18 2.08526 -0.00122 0.00000 -0.00429 -0.00423 2.08103 A19 2.11032 0.00147 0.00000 0.00239 0.00199 2.11231 A20 1.56776 0.00116 0.00000 0.00084 0.00076 1.56852 A21 1.80184 -0.00086 0.00000 -0.00962 -0.00951 1.79233 A22 2.08339 -0.00037 0.00000 -0.00045 -0.00043 2.08295 A23 2.08360 -0.00076 0.00000 -0.00205 -0.00206 2.08153 A24 1.65631 0.00133 0.00000 0.00653 0.00651 1.66282 A25 2.11079 -0.00043 0.00000 0.00264 0.00185 2.11264 A26 2.11193 0.00147 0.00000 0.00180 0.00174 2.11367 A27 2.06682 0.00129 0.00000 0.02282 0.02279 2.08961 A28 2.05109 -0.00141 0.00000 -0.01014 -0.01016 2.04093 A29 1.16564 0.00147 0.00000 0.01902 0.01911 1.18476 A30 1.87283 -0.00120 0.00000 0.01382 0.01381 1.88664 A31 1.85860 -0.00178 0.00000 -0.01259 -0.01266 1.84594 A32 1.58402 -0.00103 0.00000 -0.00746 -0.00750 1.57651 A33 1.59843 0.00015 0.00000 -0.00981 -0.00979 1.58864 A34 0.81037 -0.00302 0.00000 -0.01189 -0.01188 0.79850 A35 1.55749 -0.00086 0.00000 -0.02059 -0.02064 1.53686 A36 1.06667 -0.00236 0.00000 -0.00584 -0.00611 1.06055 A37 1.93773 -0.00151 0.00000 -0.00480 -0.00506 1.93267 A38 0.89931 -0.00239 0.00000 -0.01493 -0.01480 0.88451 A39 0.75661 -0.00018 0.00000 0.00183 0.00186 0.75847 A40 1.71584 0.00066 0.00000 0.00342 0.00346 1.71929 A41 1.82813 0.00020 0.00000 0.01982 0.01985 1.84798 A42 1.28587 0.00099 0.00000 0.01773 0.01772 1.30359 A43 1.05623 -0.00357 0.00000 -0.01502 -0.01496 1.04127 A44 1.60272 -0.00131 0.00000 -0.00588 -0.00581 1.59691 A45 2.08662 -0.00028 0.00000 0.01052 0.01054 2.09716 A46 2.17668 -0.00112 0.00000 0.01871 0.01864 2.19532 A47 1.71069 0.00128 0.00000 0.01100 0.01099 1.72168 A48 2.11369 -0.00150 0.00000 -0.00534 -0.00551 2.10818 A49 2.13767 0.00063 0.00000 -0.00374 -0.00390 2.13377 A50 2.02245 0.00066 0.00000 0.00312 0.00251 2.02495 A51 0.89781 -0.00302 0.00000 -0.01469 -0.01464 0.88317 A52 1.57094 -0.00136 0.00000 -0.00105 -0.00097 1.56996 A53 2.09820 -0.00074 0.00000 0.00611 0.00616 2.10436 A54 1.89737 -0.00185 0.00000 -0.00235 -0.00247 1.89490 A55 1.30789 0.00173 0.00000 0.01467 0.01477 1.32266 A56 1.85565 0.00046 0.00000 0.02037 0.02044 1.87610 A57 2.14047 0.00101 0.00000 -0.00423 -0.00440 2.13607 A58 2.10995 -0.00210 0.00000 -0.00431 -0.00461 2.10534 A59 2.02485 0.00096 0.00000 0.00330 0.00288 2.02773 D1 3.01321 -0.00242 0.00000 -0.03941 -0.03950 2.97371 D2 -0.23310 -0.00394 0.00000 -0.06733 -0.06746 -0.30056 D3 0.03229 0.00080 0.00000 0.01161 0.01167 0.04395 D4 3.06916 -0.00071 0.00000 -0.01631 -0.01630 3.05286 D5 -1.89802 0.00029 0.00000 0.00571 0.00576 -1.89226 D6 1.13885 -0.00123 0.00000 -0.02220 -0.02221 1.11665 D7 2.74885 0.00092 0.00000 0.00862 0.00869 2.75754 D8 -3.11786 0.00118 0.00000 0.01043 0.01052 -3.10734 D9 -3.04595 0.00130 0.00000 0.02637 0.02639 -3.01956 D10 -0.00356 -0.00012 0.00000 -0.00117 -0.00119 -0.00475 D11 -0.87852 0.00071 0.00000 0.02283 0.02281 -0.85571 D12 -1.23921 0.00190 0.00000 0.02651 0.02663 -1.21258 D13 -0.00920 -0.00018 0.00000 -0.00146 -0.00147 -0.01067 D14 3.03319 -0.00160 0.00000 -0.02901 -0.02904 3.00415 D15 2.15823 -0.00077 0.00000 -0.00501 -0.00505 2.15318 D16 1.79754 0.00042 0.00000 -0.00132 -0.00123 1.79631 D17 -2.17000 0.00057 0.00000 0.00245 0.00249 -2.16751 D18 0.87239 -0.00086 0.00000 -0.02509 -0.02508 0.84731 D19 -0.00257 -0.00003 0.00000 -0.00109 -0.00108 -0.00366 D20 -0.36326 0.00116 0.00000 0.00260 0.00273 -0.36053 D21 -1.81136 -0.00070 0.00000 -0.00177 -0.00187 -1.81323 D22 1.23102 -0.00212 0.00000 -0.02932 -0.02944 1.20158 D23 0.35606 -0.00130 0.00000 -0.00532 -0.00544 0.35062 D24 -0.00463 -0.00010 0.00000 -0.00163 -0.00162 -0.00625 D25 2.40477 -0.00105 0.00000 -0.00548 -0.00569 2.39908 D26 -2.97343 0.00098 0.00000 0.00679 0.00682 -2.96661 D27 -2.14761 0.00108 0.00000 0.00504 0.00505 -2.14256 D28 1.87581 0.00142 0.00000 0.00887 0.00905 1.88487 D29 -1.72587 -0.00206 0.00000 -0.00836 -0.00857 -1.73444 D30 -0.82089 -0.00004 0.00000 0.00391 0.00395 -0.81694 D31 0.00494 0.00006 0.00000 0.00216 0.00217 0.00711 D32 -2.25482 0.00040 0.00000 0.00598 0.00617 -2.24865 D33 -1.06753 -0.00045 0.00000 0.00594 0.00590 -1.06164 D34 0.20207 0.00332 0.00000 0.06037 0.06056 0.26263 D35 -3.08990 0.00024 0.00000 0.01412 0.01412 -3.07578 D36 -1.16926 0.00104 0.00000 0.02413 0.02418 -1.14508 D37 -3.03862 0.00185 0.00000 0.03263 0.03274 -3.00588 D38 -0.04741 -0.00123 0.00000 -0.01361 -0.01370 -0.06111 D39 1.87323 -0.00043 0.00000 -0.00361 -0.00363 1.86960 D40 1.69298 0.00068 0.00000 0.00917 0.00915 1.70214 D41 0.00493 0.00006 0.00000 0.00215 0.00216 0.00709 D42 2.24990 -0.00004 0.00000 -0.00106 -0.00119 2.24871 D43 -2.42140 -0.00029 0.00000 0.00377 0.00378 -2.41762 D44 2.17373 -0.00092 0.00000 -0.00325 -0.00321 2.17052 D45 -1.86448 -0.00102 0.00000 -0.00647 -0.00657 -1.87105 D46 -1.04809 -0.00382 0.00000 -0.04879 -0.04873 -1.09681 D47 2.23881 -0.00108 0.00000 -0.00506 -0.00509 2.23372 D48 0.87674 -0.00148 0.00000 -0.01312 -0.01288 0.86387 D49 0.47180 0.00005 0.00000 0.00282 0.00291 0.47471 D50 3.13597 -0.00021 0.00000 -0.00294 -0.00294 3.13303 D51 -2.01630 -0.00097 0.00000 0.00031 0.00019 -2.01611 D52 1.69850 -0.00211 0.00000 -0.00274 -0.00300 1.69550 D53 2.17674 -0.00114 0.00000 -0.00353 -0.00361 2.17313 D54 1.06404 -0.00089 0.00000 0.00493 0.00482 1.06887 D55 0.89271 -0.00278 0.00000 -0.01636 -0.01673 0.87598 D56 -3.13327 -0.00138 0.00000 0.01324 0.01314 -3.12013 D57 0.44706 -0.00253 0.00000 -0.01507 -0.01496 0.43210 D58 -0.00520 -0.00003 0.00000 -0.00281 -0.00279 -0.00799 D59 -1.76446 -0.00099 0.00000 -0.02003 -0.01996 -1.78441 D60 1.51738 0.00006 0.00000 0.02596 0.02597 1.54334 D61 0.89369 -0.00270 0.00000 -0.01747 -0.01737 0.87632 D62 0.44144 -0.00020 0.00000 -0.00521 -0.00520 0.43624 D63 -1.31782 -0.00115 0.00000 -0.02243 -0.02236 -1.34019 D64 1.96401 -0.00011 0.00000 0.02356 0.02356 1.98757 D65 -0.00273 -0.00001 0.00000 -0.00113 -0.00110 -0.00384 D66 -0.45499 0.00249 0.00000 0.01113 0.01106 -0.44392 D67 -2.21425 0.00153 0.00000 -0.00609 -0.00610 -2.22035 D68 1.06759 0.00258 0.00000 0.03990 0.03982 1.10741 D69 -1.07614 -0.00280 0.00000 -0.04227 -0.04213 -1.11828 D70 -1.52840 -0.00030 0.00000 -0.03001 -0.02997 -1.55836 D71 2.99553 -0.00125 0.00000 -0.04723 -0.04713 2.94840 D72 -0.00582 -0.00021 0.00000 -0.00125 -0.00121 -0.00703 D73 2.21825 -0.00113 0.00000 0.00570 0.00574 2.22398 D74 1.76599 0.00138 0.00000 0.01796 0.01791 1.78390 D75 0.00673 0.00042 0.00000 0.00074 0.00074 0.00747 D76 -2.99462 0.00147 0.00000 0.04673 0.04666 -2.94795 Item Value Threshold Converged? Maximum Force 0.013406 0.000450 NO RMS Force 0.002984 0.000300 NO Maximum Displacement 0.084271 0.001800 NO RMS Displacement 0.017060 0.001200 NO Predicted change in Energy=-9.830058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940378 -1.065986 0.530252 2 1 0 -2.496851 -2.024516 0.376424 3 1 0 -4.010012 -1.052073 0.614491 4 6 0 -2.241252 0.083538 0.387508 5 1 0 -2.766719 1.019716 0.400015 6 6 0 -0.823495 0.087767 0.382124 7 1 0 -0.302026 1.026078 0.380653 8 6 0 -0.122029 -1.060536 0.525457 9 1 0 -0.592084 -2.010120 0.408561 10 1 0 0.949014 -1.052204 0.581614 11 6 0 -2.168277 -1.389862 2.553931 12 6 0 -0.816843 -1.380240 2.557650 13 1 0 -2.721400 -0.486052 2.681351 14 1 0 -2.734927 -2.300207 2.606418 15 1 0 -0.235473 -2.281487 2.606452 16 1 0 -0.279784 -0.465961 2.681929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067314 0.000000 3 H 1.073036 1.814381 0.000000 4 C 1.352981 2.123522 2.114153 0.000000 5 H 2.096967 3.056262 2.425713 1.073639 0.000000 6 C 2.415426 2.694790 3.392215 1.417774 2.155219 7 H 3.370463 3.758112 4.257059 2.156161 2.464778 8 C 2.818359 2.567343 3.889011 2.412269 3.367131 9 H 2.533907 1.905092 3.555628 2.665259 3.729479 10 H 3.889755 3.586290 4.959134 3.391959 4.258227 11 C 2.190049 2.291786 2.695834 2.620997 3.286876 12 C 2.952711 2.827590 3.752318 2.980118 3.770569 13 H 2.238639 2.780285 2.500562 2.411782 2.733840 14 H 2.424042 2.259548 2.674221 3.293861 3.986366 15 H 3.620023 3.186360 4.441454 3.813163 4.708876 16 H 3.473976 3.558066 4.304931 3.068172 3.687711 6 7 8 9 10 6 C 0.000000 7 H 1.073481 0.000000 8 C 1.353217 2.099363 0.000000 9 H 2.110777 3.050150 1.065986 0.000000 10 H 2.116864 2.434079 1.072546 1.822782 0.000000 11 C 2.951029 3.747372 2.900051 2.733444 3.704261 12 C 2.624500 3.285532 2.171356 2.250744 2.670313 13 H 3.036076 3.665122 3.425586 3.467325 4.266305 14 H 3.781993 4.683718 3.562923 3.083261 4.385061 15 H 3.302540 3.987305 2.415395 2.243109 2.648418 16 H 2.427208 2.742727 2.242494 2.765893 2.502988 11 12 13 14 15 11 C 0.000000 12 C 1.351473 0.000000 13 H 1.067265 2.107656 0.000000 14 H 1.073580 2.127854 1.815753 0.000000 15 H 2.129198 1.073601 3.067414 2.499524 0.000000 16 H 2.106272 1.067607 2.441699 3.065597 1.817634 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 -0.978714 1.121286 0.552391 2 1 0 -0.445289 0.881384 1.445176 3 1 0 -1.361289 2.121797 0.488986 4 6 0 -1.362981 0.174677 -0.334642 5 1 0 -2.027854 0.445698 -1.132886 6 6 0 -0.785290 -1.120042 -0.326994 7 1 0 -1.030776 -1.808316 -1.113363 8 6 0 0.175661 -1.449775 0.566900 9 1 0 0.356844 -0.846512 1.426885 10 1 0 0.655860 -2.408316 0.535880 11 6 0 1.053434 1.187200 -0.261455 12 6 0 1.608168 -0.045174 -0.263645 13 1 0 0.481347 1.530284 -1.094560 14 1 0 1.305846 1.927857 0.473590 15 1 0 2.326104 -0.353961 0.472451 16 1 0 1.477533 -0.698953 -1.097486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3658330 4.0097824 2.5500246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2267747586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.582189333 A.U. after 14 cycles Convg = 0.8096D-08 -V/T = 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001325536 0.005949493 -0.009449171 2 1 -0.003470474 -0.000265949 -0.009205650 3 1 -0.000226342 -0.000514040 0.001342657 4 6 0.006632538 0.001853335 -0.021500660 5 1 0.000888910 0.000804447 0.000744667 6 6 -0.005831071 0.002218654 -0.022761101 7 1 -0.000887814 0.000819745 0.000393471 8 6 -0.002814233 0.007277283 -0.009450407 9 1 0.005896921 -0.001940956 -0.011497055 10 1 0.000216671 -0.001108438 0.001084579 11 6 -0.005259528 -0.003364885 0.019032285 12 6 0.003029428 -0.001573991 0.015411345 13 1 0.001561425 -0.004649667 0.017637256 14 1 0.001578563 -0.000457183 0.005408779 15 1 -0.001709847 -0.000435625 0.005371023 16 1 -0.000930682 -0.004612224 0.017437984 ------------------------------------------------------------------- Cartesian Forces: Max 0.022761101 RMS 0.007898748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010530367 RMS 0.002221773 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01065 0.00266 0.00515 0.00785 0.01066 Eigenvalues --- 0.01110 0.01222 0.01456 0.01469 0.01567 Eigenvalues --- 0.01799 0.01910 0.02037 0.02092 0.02419 Eigenvalues --- 0.02664 0.02876 0.03170 0.03395 0.04166 Eigenvalues --- 0.04775 0.05999 0.06389 0.06961 0.07346 Eigenvalues --- 0.08044 0.10652 0.11575 0.16444 0.25346 Eigenvalues --- 0.26448 0.27989 0.29181 0.29442 0.30917 Eigenvalues --- 0.39159 0.40297 0.40531 0.40644 0.41144 Eigenvalues --- 0.42052 0.51526 Eigenvectors required to have negative eigenvalues: R4 R18 D2 D34 D71 1 0.35343 0.33655 0.21759 -0.19616 0.18922 D76 R19 R6 A3 R5 1 -0.18852 0.16130 0.16122 -0.14626 0.13452 RFO step: Lambda0=1.776077787D-03 Lambda=-1.82744919D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.01814613 RMS(Int)= 0.00048491 Iteration 2 RMS(Cart)= 0.00036059 RMS(Int)= 0.00028882 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00028882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01693 -0.00040 0.00000 0.00113 0.00140 2.01833 R2 2.02774 0.00032 0.00000 0.00064 0.00064 2.02838 R3 2.55676 -0.00212 0.00000 0.00974 0.00997 2.56673 R4 4.13859 0.00473 0.00000 -0.02663 -0.02682 4.11178 R5 4.23041 0.00542 0.00000 0.05178 0.05170 4.28211 R6 4.58078 0.00526 0.00000 0.02694 0.02708 4.60786 R7 4.33085 0.00629 0.00000 0.05159 0.05152 4.38237 R8 2.02888 0.00028 0.00000 0.00049 0.00049 2.02938 R9 2.67921 -0.00564 0.00000 -0.02151 -0.02130 2.65790 R10 4.95297 0.00707 0.00000 0.06681 0.06672 5.01969 R11 4.55761 0.01053 0.00000 0.15563 0.15567 4.71327 R12 2.02858 0.00028 0.00000 0.00042 0.00042 2.02901 R13 2.55721 -0.00231 0.00000 0.01013 0.01044 2.56765 R14 4.95959 0.00750 0.00000 0.06652 0.06631 5.02589 R15 4.58676 0.01044 0.00000 0.14892 0.14890 4.73566 R16 2.01442 -0.00051 0.00000 0.00095 0.00109 2.01551 R17 2.02682 0.00026 0.00000 0.00069 0.00069 2.02751 R18 4.10327 0.00504 0.00000 -0.01855 -0.01868 4.08459 R19 4.56444 0.00512 0.00000 0.02519 0.02530 4.58973 R20 4.23770 0.00574 0.00000 0.05774 0.05768 4.29538 R21 5.16546 0.00480 0.00000 0.05422 0.05418 5.21965 R22 4.25329 0.00548 0.00000 0.04737 0.04742 4.30071 R23 2.55391 0.00057 0.00000 0.01398 0.01366 2.56757 R24 2.01684 -0.00316 0.00000 -0.00120 -0.00101 2.01583 R25 2.02877 -0.00226 0.00000 -0.00175 -0.00179 2.02699 R26 2.02881 -0.00221 0.00000 -0.00170 -0.00176 2.02705 R27 2.01748 -0.00307 0.00000 -0.00125 -0.00108 2.01641 A1 2.02328 -0.00178 0.00000 -0.00869 -0.00920 2.01407 A2 2.13305 0.00077 0.00000 -0.00084 -0.00195 2.13110 A3 1.90762 -0.00031 0.00000 0.03587 0.03571 1.94333 A4 1.19282 0.00087 0.00000 0.03570 0.03555 1.22837 A5 2.10872 0.00063 0.00000 -0.00183 -0.00201 2.10671 A6 1.85543 -0.00138 0.00000 -0.02525 -0.02549 1.82994 A7 1.58951 -0.00059 0.00000 -0.02771 -0.02778 1.56173 A8 1.59465 -0.00055 0.00000 -0.01948 -0.01945 1.57520 A9 2.07049 0.00085 0.00000 0.03628 0.03634 2.10683 A10 0.79626 -0.00207 0.00000 -0.00726 -0.00754 0.78872 A11 2.07912 -0.00048 0.00000 -0.00171 -0.00173 2.07739 A12 2.11725 0.00120 0.00000 -0.00368 -0.00439 2.11286 A13 2.07929 -0.00085 0.00000 0.00110 0.00123 2.08052 A14 2.08768 -0.00065 0.00000 -0.00628 -0.00643 2.08125 A15 1.66837 0.00069 0.00000 0.00027 0.00037 1.66873 A16 1.54777 0.00080 0.00000 0.00658 0.00646 1.55423 A17 1.77562 -0.00034 0.00000 -0.00128 -0.00138 1.77424 A18 2.08103 -0.00076 0.00000 0.00096 0.00109 2.08211 A19 2.11231 0.00082 0.00000 -0.00352 -0.00420 2.10810 A20 1.56852 0.00049 0.00000 0.00092 0.00083 1.56934 A21 1.79233 -0.00079 0.00000 -0.00930 -0.00936 1.78297 A22 2.08295 -0.00020 0.00000 -0.00148 -0.00151 2.08144 A23 2.08153 -0.00040 0.00000 -0.00250 -0.00266 2.07887 A24 1.66282 0.00096 0.00000 0.00431 0.00436 1.66718 A25 2.11264 -0.00024 0.00000 0.00184 0.00030 2.11294 A26 2.11367 0.00085 0.00000 -0.00205 -0.00214 2.11153 A27 2.08961 0.00103 0.00000 0.03326 0.03322 2.12283 A28 2.04093 -0.00097 0.00000 -0.00997 -0.01002 2.03090 A29 1.18476 0.00090 0.00000 0.02969 0.02985 1.21460 A30 1.88664 -0.00080 0.00000 0.02892 0.02885 1.91549 A31 1.84594 -0.00117 0.00000 -0.01728 -0.01747 1.82847 A32 1.57651 -0.00062 0.00000 -0.01329 -0.01331 1.56320 A33 1.58864 -0.00001 0.00000 -0.01727 -0.01719 1.57144 A34 0.79850 -0.00202 0.00000 -0.00738 -0.00758 0.79092 A35 1.53686 -0.00064 0.00000 -0.03117 -0.03137 1.50548 A36 1.06055 -0.00144 0.00000 -0.00504 -0.00547 1.05509 A37 1.93267 -0.00088 0.00000 -0.00574 -0.00614 1.92653 A38 0.88451 -0.00174 0.00000 -0.01046 -0.01049 0.87402 A39 0.75847 0.00001 0.00000 -0.00148 -0.00123 0.75724 A40 1.71929 0.00054 0.00000 -0.00089 -0.00065 1.71865 A41 1.84798 0.00025 0.00000 0.03550 0.03538 1.88336 A42 1.30359 0.00067 0.00000 0.02549 0.02546 1.32904 A43 1.04127 -0.00227 0.00000 -0.01130 -0.01138 1.02990 A44 1.59691 -0.00067 0.00000 -0.00700 -0.00689 1.59002 A45 2.09716 -0.00033 0.00000 0.02125 0.02127 2.11843 A46 2.19532 -0.00043 0.00000 0.03275 0.03255 2.22787 A47 1.72168 0.00083 0.00000 0.01320 0.01320 1.73488 A48 2.10818 -0.00090 0.00000 -0.00536 -0.00574 2.10244 A49 2.13377 0.00033 0.00000 -0.00758 -0.00796 2.12580 A50 2.02495 0.00032 0.00000 0.00132 -0.00002 2.02493 A51 0.88317 -0.00209 0.00000 -0.00951 -0.00968 0.87349 A52 1.56996 -0.00062 0.00000 -0.00052 -0.00042 1.56955 A53 2.10436 -0.00066 0.00000 0.01639 0.01645 2.12081 A54 1.89490 -0.00102 0.00000 -0.00090 -0.00111 1.89379 A55 1.32266 0.00103 0.00000 0.02066 0.02086 1.34352 A56 1.87610 0.00040 0.00000 0.03575 0.03577 1.91186 A57 2.13607 0.00056 0.00000 -0.00824 -0.00863 2.12744 A58 2.10534 -0.00119 0.00000 -0.00452 -0.00524 2.10010 A59 2.02773 0.00046 0.00000 0.00207 0.00110 2.02883 D1 2.97371 -0.00180 0.00000 -0.05227 -0.05240 2.92132 D2 -0.30056 -0.00310 0.00000 -0.08981 -0.08976 -0.39032 D3 0.04395 0.00057 0.00000 0.01424 0.01424 0.05820 D4 3.05286 -0.00073 0.00000 -0.02330 -0.02312 3.02974 D5 -1.89226 0.00012 0.00000 0.01263 0.01272 -1.87954 D6 1.11665 -0.00118 0.00000 -0.02491 -0.02464 1.09200 D7 2.75754 0.00074 0.00000 0.00559 0.00577 2.76331 D8 -3.10734 0.00088 0.00000 0.00879 0.00896 -3.09838 D9 -3.01956 0.00114 0.00000 0.03568 0.03561 -2.98395 D10 -0.00475 -0.00011 0.00000 -0.00140 -0.00138 -0.00613 D11 -0.85571 0.00071 0.00000 0.03365 0.03336 -0.82235 D12 -1.21258 0.00153 0.00000 0.03536 0.03536 -1.17723 D13 -0.01067 -0.00013 0.00000 -0.00207 -0.00204 -0.01270 D14 3.00415 -0.00138 0.00000 -0.03915 -0.03903 2.96511 D15 2.15318 -0.00057 0.00000 -0.00411 -0.00429 2.14889 D16 1.79631 0.00025 0.00000 -0.00239 -0.00229 1.79402 D17 -2.16751 0.00041 0.00000 0.00077 0.00099 -2.16652 D18 0.84731 -0.00084 0.00000 -0.03632 -0.03601 0.81130 D19 -0.00366 -0.00002 0.00000 -0.00127 -0.00126 -0.00492 D20 -0.36053 0.00080 0.00000 0.00045 0.00073 -0.35979 D21 -1.81323 -0.00045 0.00000 -0.00197 -0.00204 -1.81527 D22 1.20158 -0.00170 0.00000 -0.03905 -0.03904 1.16255 D23 0.35062 -0.00089 0.00000 -0.00400 -0.00429 0.34633 D24 -0.00625 -0.00007 0.00000 -0.00229 -0.00230 -0.00855 D25 2.39908 -0.00069 0.00000 -0.00682 -0.00720 2.39188 D26 -2.96661 0.00084 0.00000 -0.00099 -0.00090 -2.96751 D27 -2.14256 0.00077 0.00000 -0.00100 -0.00100 -2.14356 D28 1.88487 0.00103 0.00000 0.00318 0.00363 1.88850 D29 -1.73444 -0.00140 0.00000 -0.00330 -0.00368 -1.73812 D30 -0.81694 0.00013 0.00000 0.00253 0.00262 -0.81432 D31 0.00711 0.00006 0.00000 0.00252 0.00252 0.00963 D32 -2.24865 0.00032 0.00000 0.00670 0.00715 -2.24150 D33 -1.06164 -0.00033 0.00000 0.01546 0.01561 -1.04602 D34 0.26263 0.00267 0.00000 0.08393 0.08403 0.34666 D35 -3.07578 0.00041 0.00000 0.02066 0.02054 -3.05525 D36 -1.14508 0.00111 0.00000 0.02842 0.02826 -1.11682 D37 -3.00588 0.00138 0.00000 0.04698 0.04723 -2.95864 D38 -0.06111 -0.00088 0.00000 -0.01629 -0.01626 -0.07737 D39 1.86960 -0.00018 0.00000 -0.00853 -0.00854 1.86106 D40 1.70214 0.00060 0.00000 0.00702 0.00704 1.70917 D41 0.00709 0.00006 0.00000 0.00252 0.00252 0.00961 D42 2.24871 -0.00002 0.00000 -0.00052 -0.00087 2.24784 D43 -2.41762 -0.00013 0.00000 0.00785 0.00791 -2.40972 D44 2.17052 -0.00068 0.00000 0.00336 0.00339 2.17391 D45 -1.87105 -0.00075 0.00000 0.00031 0.00000 -1.87105 D46 -1.09681 -0.00288 0.00000 -0.06349 -0.06342 -1.16024 D47 2.23372 -0.00090 0.00000 -0.00354 -0.00352 2.23019 D48 0.86387 -0.00118 0.00000 -0.01014 -0.00981 0.85405 D49 0.47471 -0.00001 0.00000 0.00472 0.00502 0.47974 D50 3.13303 -0.00019 0.00000 -0.00288 -0.00291 3.13012 D51 -2.01611 -0.00048 0.00000 -0.00131 -0.00182 -2.01793 D52 1.69550 -0.00137 0.00000 0.00427 0.00386 1.69937 D53 2.17313 -0.00090 0.00000 0.00437 0.00422 2.17735 D54 1.06887 -0.00038 0.00000 0.00943 0.00933 1.07819 D55 0.87598 -0.00192 0.00000 -0.01512 -0.01593 0.86005 D56 -3.12013 -0.00089 0.00000 0.02836 0.02834 -3.09179 D57 0.43210 -0.00176 0.00000 -0.01174 -0.01176 0.42033 D58 -0.00799 -0.00005 0.00000 -0.00312 -0.00309 -0.01108 D59 -1.78441 -0.00069 0.00000 -0.02833 -0.02826 -1.81267 D60 1.54334 0.00036 0.00000 0.04166 0.04163 1.58498 D61 0.87632 -0.00194 0.00000 -0.01302 -0.01306 0.86327 D62 0.43624 -0.00024 0.00000 -0.00440 -0.00439 0.43185 D63 -1.34019 -0.00087 0.00000 -0.02961 -0.02955 -1.36974 D64 1.98757 0.00018 0.00000 0.04038 0.04034 2.02791 D65 -0.00384 -0.00002 0.00000 -0.00128 -0.00125 -0.00509 D66 -0.44392 0.00169 0.00000 0.00734 0.00742 -0.43651 D67 -2.22035 0.00105 0.00000 -0.01787 -0.01775 -2.23810 D68 1.10741 0.00210 0.00000 0.05212 0.05214 1.15955 D69 -1.11828 -0.00226 0.00000 -0.05414 -0.05407 -1.17235 D70 -1.55836 -0.00055 0.00000 -0.04552 -0.04540 -1.60376 D71 2.94840 -0.00119 0.00000 -0.07073 -0.07057 2.87783 D72 -0.00703 -0.00014 0.00000 -0.00074 -0.00067 -0.00771 D73 2.22398 -0.00082 0.00000 0.01650 0.01642 2.24040 D74 1.78390 0.00089 0.00000 0.02513 0.02509 1.80899 D75 0.00747 0.00025 0.00000 -0.00008 -0.00008 0.00740 D76 -2.94795 0.00130 0.00000 0.06990 0.06982 -2.87814 Item Value Threshold Converged? Maximum Force 0.010530 0.000450 NO RMS Force 0.002222 0.000300 NO Maximum Displacement 0.087342 0.001800 NO RMS Displacement 0.018178 0.001200 NO Predicted change in Energy=-7.090722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.930826 -1.060096 0.541158 2 1 0 -2.505308 -2.019436 0.342819 3 1 0 -3.998725 -1.043338 0.648127 4 6 0 -2.234298 0.090997 0.354888 5 1 0 -2.760825 1.026843 0.369804 6 6 0 -0.827823 0.094910 0.347249 7 1 0 -0.305044 1.032746 0.344556 8 6 0 -0.128166 -1.054843 0.533586 9 1 0 -0.582898 -2.007053 0.378435 10 1 0 0.942185 -1.044307 0.606924 11 6 0 -2.174212 -1.399482 2.552802 12 6 0 -0.815573 -1.386903 2.555753 13 1 0 -2.723706 -0.502026 2.727570 14 1 0 -2.731151 -2.313492 2.623175 15 1 0 -0.240600 -2.290044 2.621797 16 1 0 -0.285566 -0.476621 2.726189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068053 0.000000 3 H 1.073374 1.810048 0.000000 4 C 1.358257 2.127797 2.117996 0.000000 5 H 2.100852 3.057096 2.428068 1.073901 0.000000 6 C 2.407127 2.698969 3.382419 1.406501 2.146044 7 H 3.363535 3.762577 4.248007 2.146863 2.455918 8 C 2.802675 2.572477 3.872270 2.404303 3.360228 9 H 2.536922 1.922780 3.559404 2.670110 3.734698 10 H 3.873601 3.592469 4.941081 3.382673 4.249490 11 C 2.175858 2.319050 2.661479 2.656306 3.316120 12 C 2.939335 2.855237 3.726866 3.006788 3.793224 13 H 2.265996 2.835008 2.498554 2.494157 2.810317 14 H 2.438374 2.310303 2.668492 3.342687 4.029442 15 H 3.616510 3.224263 4.424156 3.844875 4.735478 16 H 3.480259 3.603885 4.292675 3.121348 3.733613 6 7 8 9 10 6 C 0.000000 7 H 1.073705 0.000000 8 C 1.358740 2.103580 0.000000 9 H 2.116415 3.052660 1.066563 0.000000 10 H 2.120890 2.436918 1.072912 1.817956 0.000000 11 C 2.985035 3.779666 2.895222 2.762117 3.691140 12 C 2.659589 3.317339 2.161470 2.275838 2.646700 13 H 3.101070 3.726152 3.443254 3.516618 4.269656 14 H 3.821374 4.719683 3.567367 3.122139 4.378298 15 H 3.347597 4.028761 2.428783 2.286903 2.647745 16 H 2.506002 2.819707 2.273020 2.818257 2.514144 11 12 13 14 15 11 C 0.000000 12 C 1.358700 0.000000 13 H 1.066731 2.110331 0.000000 14 H 1.072636 2.128978 1.814486 0.000000 15 H 2.129957 1.072670 3.061701 2.490662 0.000000 16 H 2.109199 1.067037 2.438273 3.060325 1.816981 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 -0.664411 1.317334 0.541195 2 1 0 -0.243887 0.965776 1.457876 3 1 0 -0.775476 2.382161 0.464125 4 6 0 -1.304868 0.488792 -0.323788 5 1 0 -1.882980 0.914980 -1.122168 6 6 0 -1.061952 -0.896552 -0.316086 7 1 0 -1.468213 -1.505572 -1.101508 8 6 0 -0.172667 -1.441832 0.554555 9 1 0 0.122574 -0.921651 1.437619 10 1 0 0.073779 -2.485161 0.511326 11 6 0 1.317835 0.904382 -0.255381 12 6 0 1.556382 -0.433201 -0.260925 13 1 0 0.888450 1.380656 -1.107852 14 1 0 1.761440 1.554622 0.473282 15 1 0 2.192895 -0.898375 0.466457 16 1 0 1.309498 -1.020973 -1.116578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084897 3.9507692 2.5277521 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7349074045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.589399660 A.U. after 15 cycles Convg = 0.5458D-08 -V/T = 2.0007 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 0.000207024 0.002034032 -0.004141906 2 1 -0.002524714 -0.000092013 -0.007081777 3 1 -0.000192853 -0.000067266 0.000540035 4 6 0.004869230 0.002750117 -0.016071017 5 1 0.000824392 0.000634796 0.000258343 6 6 -0.004141500 0.002541195 -0.017082486 7 1 -0.000751972 0.000609258 -0.000008165 8 6 -0.001651370 0.003550189 -0.004038584 9 1 0.004879121 -0.001649670 -0.009493534 10 1 0.000170060 -0.000634727 0.000438125 11 6 -0.007077284 -0.001382157 0.010851444 12 6 0.004865622 0.000151317 0.007748768 13 1 0.000770121 -0.003288184 0.014930283 14 1 0.001018192 -0.000974110 0.004169697 15 1 -0.001062413 -0.000833912 0.004303816 16 1 -0.000201657 -0.003348863 0.014676959 ------------------------------------------------------------------- Cartesian Forces: Max 0.017082486 RMS 0.005752497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008199802 RMS 0.001615963 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01459 0.00266 0.00515 0.00787 0.01025 Eigenvalues --- 0.01108 0.01218 0.01422 0.01468 0.01564 Eigenvalues --- 0.01803 0.01912 0.02053 0.02242 0.02404 Eigenvalues --- 0.02653 0.02953 0.03160 0.03366 0.04154 Eigenvalues --- 0.04762 0.05981 0.06370 0.06896 0.07319 Eigenvalues --- 0.07980 0.10539 0.11480 0.16385 0.25236 Eigenvalues --- 0.26340 0.27909 0.29047 0.29344 0.30796 Eigenvalues --- 0.38958 0.40237 0.40523 0.40639 0.41107 Eigenvalues --- 0.41878 0.51381 Eigenvectors required to have negative eigenvalues: R4 R18 D2 D34 D71 1 0.34669 0.32825 0.22445 -0.20549 0.20245 D76 R6 R19 D1 A3 1 -0.20076 0.15284 0.15231 0.14536 -0.14524 RFO step: Lambda0=2.336423816D-05 Lambda=-1.23395783D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.01648295 RMS(Int)= 0.00015091 Iteration 2 RMS(Cart)= 0.00011540 RMS(Int)= 0.00008355 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01833 -0.00033 0.00000 0.00032 0.00022 2.01855 R2 2.02838 0.00024 0.00000 0.00063 0.00063 2.02901 R3 2.56673 -0.00004 0.00000 -0.00106 -0.00113 2.56560 R4 4.11178 0.00267 0.00000 0.05004 0.05002 4.16180 R5 4.28211 0.00416 0.00000 0.08626 0.08639 4.36850 R6 4.60786 0.00338 0.00000 0.05326 0.05332 4.66118 R7 4.38237 0.00436 0.00000 0.05918 0.05923 4.44160 R8 2.02938 0.00015 0.00000 0.00059 0.00059 2.02997 R9 2.65790 -0.00326 0.00000 0.01014 0.01017 2.66807 R10 5.01969 0.00500 0.00000 0.07517 0.07510 5.09479 R11 4.71327 0.00820 0.00000 0.13489 0.13484 4.84811 R12 2.02901 0.00017 0.00000 0.00055 0.00055 2.02956 R13 2.56765 -0.00048 0.00000 -0.00241 -0.00250 2.56514 R14 5.02589 0.00525 0.00000 0.07318 0.07311 5.09901 R15 4.73566 0.00815 0.00000 0.12939 0.12932 4.86498 R16 2.01551 -0.00013 0.00000 0.00126 0.00117 2.01668 R17 2.02751 0.00019 0.00000 0.00074 0.00074 2.02825 R18 4.08459 0.00278 0.00000 0.05399 0.05401 4.13859 R19 4.58973 0.00332 0.00000 0.05220 0.05226 4.64199 R20 4.29538 0.00436 0.00000 0.08877 0.08889 4.38427 R21 5.21965 0.00445 0.00000 0.08067 0.08063 5.30027 R22 4.30071 0.00381 0.00000 0.06648 0.06658 4.36729 R23 2.56757 0.00286 0.00000 0.00455 0.00454 2.57211 R24 2.01583 -0.00177 0.00000 0.00055 0.00059 2.01642 R25 2.02699 -0.00086 0.00000 0.00042 0.00038 2.02737 R26 2.02705 -0.00101 0.00000 0.00028 0.00023 2.02729 R27 2.01641 -0.00184 0.00000 -0.00016 -0.00015 2.01626 A1 2.01407 -0.00101 0.00000 -0.00186 -0.00198 2.01209 A2 2.13110 0.00006 0.00000 -0.00368 -0.00378 2.12732 A3 1.94333 0.00019 0.00000 -0.00185 -0.00183 1.94150 A4 1.22837 0.00087 0.00000 0.00395 0.00399 1.23237 A5 2.10671 0.00047 0.00000 -0.00142 -0.00155 2.10516 A6 1.82994 -0.00073 0.00000 0.00157 0.00158 1.83152 A7 1.56173 -0.00033 0.00000 -0.00041 -0.00030 1.56144 A8 1.57520 -0.00023 0.00000 0.01003 0.01001 1.58521 A9 2.10683 0.00071 0.00000 0.00978 0.00971 2.11655 A10 0.78872 -0.00120 0.00000 -0.01236 -0.01224 0.77648 A11 2.07739 -0.00032 0.00000 0.00098 0.00101 2.07840 A12 2.11286 0.00090 0.00000 0.00667 0.00657 2.11943 A13 2.08052 -0.00072 0.00000 -0.00884 -0.00882 2.07170 A14 2.08125 -0.00034 0.00000 0.00392 0.00394 2.08519 A15 1.66873 0.00050 0.00000 0.01099 0.01102 1.67975 A16 1.55423 0.00072 0.00000 0.00118 0.00119 1.55542 A17 1.77424 -0.00001 0.00000 -0.00464 -0.00450 1.76974 A18 2.08211 -0.00065 0.00000 -0.00899 -0.00895 2.07316 A19 2.10810 0.00058 0.00000 0.00608 0.00596 2.11406 A20 1.56934 0.00051 0.00000 -0.00203 -0.00203 1.56731 A21 1.78297 -0.00035 0.00000 -0.00886 -0.00871 1.77426 A22 2.08144 -0.00006 0.00000 0.00148 0.00151 2.08295 A23 2.07887 -0.00021 0.00000 0.00376 0.00375 2.08262 A24 1.66718 0.00068 0.00000 0.01081 0.01081 1.67798 A25 2.11294 -0.00043 0.00000 0.00088 0.00065 2.11359 A26 2.11153 0.00053 0.00000 -0.00067 -0.00073 2.11080 A27 2.12283 0.00090 0.00000 0.00792 0.00786 2.13069 A28 2.03090 -0.00052 0.00000 -0.00630 -0.00633 2.02457 A29 1.21460 0.00086 0.00000 0.00497 0.00507 1.21967 A30 1.91549 -0.00018 0.00000 -0.00039 -0.00036 1.91513 A31 1.82847 -0.00078 0.00000 0.00050 0.00050 1.82896 A32 1.56320 -0.00042 0.00000 0.00771 0.00768 1.57088 A33 1.57144 -0.00010 0.00000 0.00012 0.00019 1.57164 A34 0.79092 -0.00121 0.00000 -0.01294 -0.01280 0.77811 A35 1.50548 -0.00049 0.00000 -0.01103 -0.01101 1.49448 A36 1.05509 -0.00065 0.00000 -0.00125 -0.00134 1.05375 A37 1.92653 -0.00054 0.00000 -0.00220 -0.00229 1.92424 A38 0.87402 -0.00101 0.00000 -0.01503 -0.01486 0.85917 A39 0.75724 0.00029 0.00000 0.00726 0.00714 0.76438 A40 1.71865 0.00038 0.00000 0.00590 0.00579 1.72443 A41 1.88336 0.00064 0.00000 0.01441 0.01445 1.89780 A42 1.32904 0.00053 0.00000 0.00151 0.00155 1.33059 A43 1.02990 -0.00138 0.00000 -0.01113 -0.01102 1.01888 A44 1.59002 -0.00065 0.00000 -0.00201 -0.00201 1.58800 A45 2.11843 0.00008 0.00000 -0.00565 -0.00565 2.11279 A46 2.22787 0.00028 0.00000 0.01863 0.01862 2.24649 A47 1.73488 0.00068 0.00000 0.00052 0.00044 1.73532 A48 2.10244 -0.00069 0.00000 -0.00147 -0.00156 2.10089 A49 2.12580 0.00018 0.00000 -0.00406 -0.00412 2.12168 A50 2.02493 0.00014 0.00000 -0.00052 -0.00067 2.02426 A51 0.87349 -0.00121 0.00000 -0.01434 -0.01420 0.85929 A52 1.56955 -0.00059 0.00000 0.00284 0.00284 1.57239 A53 2.12081 -0.00010 0.00000 -0.00798 -0.00794 2.11287 A54 1.89379 -0.00074 0.00000 0.00147 0.00143 1.89521 A55 1.34352 0.00079 0.00000 -0.00110 -0.00104 1.34248 A56 1.91186 0.00088 0.00000 0.01380 0.01382 1.92569 A57 2.12744 0.00018 0.00000 -0.00468 -0.00475 2.12268 A58 2.10010 -0.00080 0.00000 0.00004 -0.00013 2.09997 A59 2.02883 0.00032 0.00000 -0.00137 -0.00146 2.02737 D1 2.92132 -0.00164 0.00000 -0.02111 -0.02100 2.90032 D2 -0.39032 -0.00262 0.00000 -0.03009 -0.03010 -0.42043 D3 0.05820 0.00062 0.00000 0.00946 0.00946 0.06765 D4 3.02974 -0.00036 0.00000 0.00048 0.00035 3.03010 D5 -1.87954 -0.00007 0.00000 -0.01232 -0.01228 -1.89183 D6 1.09200 -0.00105 0.00000 -0.02130 -0.02139 1.07062 D7 2.76331 0.00074 0.00000 0.01304 0.01303 2.77633 D8 -3.09838 0.00073 0.00000 0.01190 0.01191 -3.08647 D9 -2.98395 0.00085 0.00000 0.00991 0.00998 -2.97397 D10 -0.00613 -0.00011 0.00000 -0.00004 -0.00005 -0.00618 D11 -0.82235 0.00070 0.00000 0.00971 0.00983 -0.81252 D12 -1.17723 0.00121 0.00000 0.01412 0.01434 -1.16289 D13 -0.01270 -0.00009 0.00000 0.00186 0.00185 -0.01086 D14 2.96511 -0.00105 0.00000 -0.00810 -0.00818 2.95693 D15 2.14889 -0.00024 0.00000 0.00166 0.00169 2.15059 D16 1.79402 0.00027 0.00000 0.00607 0.00620 1.80022 D17 -2.16652 0.00009 0.00000 -0.00053 -0.00058 -2.16709 D18 0.81130 -0.00087 0.00000 -0.01048 -0.01061 0.80070 D19 -0.00492 -0.00006 0.00000 -0.00073 -0.00073 -0.00565 D20 -0.35979 0.00045 0.00000 0.00368 0.00378 -0.35601 D21 -1.81527 -0.00044 0.00000 -0.00536 -0.00550 -1.82077 D22 1.16255 -0.00140 0.00000 -0.01531 -0.01553 1.14702 D23 0.34633 -0.00059 0.00000 -0.00556 -0.00565 0.34067 D24 -0.00855 -0.00008 0.00000 -0.00115 -0.00114 -0.00969 D25 2.39188 -0.00056 0.00000 -0.00140 -0.00144 2.39044 D26 -2.96751 0.00077 0.00000 0.01654 0.01655 -2.95096 D27 -2.14356 0.00062 0.00000 0.00999 0.00999 -2.13357 D28 1.88850 0.00086 0.00000 0.01973 0.01971 1.90821 D29 -1.73812 -0.00106 0.00000 -0.00984 -0.00986 -1.74798 D30 -0.81432 0.00026 0.00000 0.00810 0.00813 -0.80619 D31 0.00963 0.00012 0.00000 0.00156 0.00157 0.01120 D32 -2.24150 0.00036 0.00000 0.01129 0.01129 -2.23021 D33 -1.04602 -0.00022 0.00000 -0.00469 -0.00497 -1.05099 D34 0.34666 0.00227 0.00000 0.03287 0.03296 0.37962 D35 -3.05525 0.00027 0.00000 0.00399 0.00409 -3.05116 D36 -1.11682 0.00091 0.00000 0.02168 0.02176 -1.09507 D37 -2.95864 0.00125 0.00000 0.02195 0.02191 -2.93673 D38 -0.07737 -0.00074 0.00000 -0.00693 -0.00696 -0.08433 D39 1.86106 -0.00010 0.00000 0.01076 0.01071 1.87177 D40 1.70917 0.00042 0.00000 0.01323 0.01317 1.72235 D41 0.00961 0.00011 0.00000 0.00156 0.00157 0.01119 D42 2.24784 -0.00016 0.00000 -0.00600 -0.00601 2.24183 D43 -2.40972 -0.00010 0.00000 0.00245 0.00242 -2.40730 D44 2.17391 -0.00040 0.00000 -0.00922 -0.00918 2.16473 D45 -1.87105 -0.00068 0.00000 -0.01678 -0.01677 -1.88782 D46 -1.16024 -0.00190 0.00000 -0.02534 -0.02525 -1.18548 D47 2.23019 -0.00014 0.00000 0.00152 0.00153 2.23172 D48 0.85405 -0.00037 0.00000 -0.01372 -0.01361 0.84044 D49 0.47974 0.00031 0.00000 0.00447 0.00437 0.48411 D50 3.13012 -0.00015 0.00000 -0.00727 -0.00725 3.12287 D51 -2.01793 -0.00018 0.00000 0.01011 0.01026 -2.00767 D52 1.69937 -0.00060 0.00000 -0.00748 -0.00757 1.69180 D53 2.17735 -0.00048 0.00000 -0.01084 -0.01086 2.16649 D54 1.07819 -0.00017 0.00000 0.00230 0.00223 1.08043 D55 0.86005 -0.00158 0.00000 -0.02056 -0.02077 0.83927 D56 -3.09179 -0.00025 0.00000 -0.00280 -0.00283 -3.09462 D57 0.42033 -0.00106 0.00000 -0.01379 -0.01366 0.40667 D58 -0.01108 -0.00009 0.00000 -0.00228 -0.00228 -0.01336 D59 -1.81267 -0.00056 0.00000 -0.00361 -0.00353 -1.81620 D60 1.58498 0.00080 0.00000 0.02475 0.02478 1.60975 D61 0.86327 -0.00123 0.00000 -0.01699 -0.01687 0.84640 D62 0.43185 -0.00026 0.00000 -0.00548 -0.00549 0.42636 D63 -1.36974 -0.00073 0.00000 -0.00681 -0.00674 -1.37648 D64 2.02791 0.00063 0.00000 0.02155 0.02157 2.04948 D65 -0.00509 -0.00005 0.00000 -0.00077 -0.00077 -0.00586 D66 -0.43651 0.00092 0.00000 0.01074 0.01061 -0.42590 D67 -2.23810 0.00045 0.00000 0.00941 0.00936 -2.22873 D68 1.15955 0.00181 0.00000 0.03777 0.03767 1.19722 D69 -1.17235 -0.00199 0.00000 -0.03862 -0.03850 -1.21085 D70 -1.60376 -0.00101 0.00000 -0.02712 -0.02713 -1.63089 D71 2.87783 -0.00148 0.00000 -0.02845 -0.02837 2.84946 D72 -0.00771 -0.00012 0.00000 -0.00008 -0.00007 -0.00777 D73 2.24040 -0.00038 0.00000 -0.01178 -0.01173 2.22868 D74 1.80899 0.00060 0.00000 -0.00027 -0.00035 1.80864 D75 0.00740 0.00012 0.00000 -0.00160 -0.00159 0.00580 D76 -2.87814 0.00149 0.00000 0.02676 0.02671 -2.85143 Item Value Threshold Converged? Maximum Force 0.008200 0.000450 NO RMS Force 0.001616 0.000300 NO Maximum Displacement 0.091938 0.001800 NO RMS Displacement 0.016497 0.001200 NO Predicted change in Energy=-5.295920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940174 -1.051971 0.537367 2 1 0 -2.526801 -2.014411 0.328030 3 1 0 -4.008282 -1.024833 0.643442 4 6 0 -2.236423 0.090817 0.332429 5 1 0 -2.754694 1.031704 0.340176 6 6 0 -0.824574 0.094498 0.323254 7 1 0 -0.309950 1.037125 0.314062 8 6 0 -0.118564 -1.046873 0.526714 9 1 0 -0.558754 -2.004547 0.359459 10 1 0 0.951972 -1.027662 0.601271 11 6 0 -2.176495 -1.409058 2.571951 12 6 0 -0.815476 -1.394233 2.573656 13 1 0 -2.726004 -0.517487 2.776222 14 1 0 -2.728185 -2.326781 2.638315 15 1 0 -0.243201 -2.299488 2.636097 16 1 0 -0.286928 -0.488946 2.772385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068172 0.000000 3 H 1.073705 1.809292 0.000000 4 C 1.357656 2.125165 2.116811 0.000000 5 H 2.101188 3.054653 2.427508 1.074213 0.000000 6 C 2.415781 2.710184 3.389899 1.411883 2.145695 7 H 3.366343 3.771803 4.247095 2.146423 2.444889 8 C 2.821635 2.602924 3.891532 2.411931 3.362211 9 H 2.571034 1.968323 3.597184 2.684372 3.747178 10 H 3.892747 3.626321 4.960435 3.389563 4.248357 11 C 2.202328 2.350394 2.687419 2.696048 3.357448 12 C 2.962762 2.890691 3.749159 3.040980 3.825464 13 H 2.311712 2.876475 2.539761 2.565511 2.887063 14 H 2.466590 2.339990 2.704300 3.376940 4.069591 15 H 3.637943 3.259336 4.446488 3.872128 4.761900 16 H 3.514543 3.649513 4.320654 3.176482 3.783899 6 7 8 9 10 6 C 0.000000 7 H 1.073997 0.000000 8 C 1.357414 2.103544 0.000000 9 H 2.116119 3.052169 1.067183 0.000000 10 H 2.119588 2.436860 1.073302 1.815233 0.000000 11 C 3.024071 3.816525 2.923910 2.804784 3.717035 12 C 2.698279 3.357502 2.190050 2.311073 2.673677 13 H 3.163386 3.783697 3.484146 3.570583 4.303277 14 H 3.853029 4.750356 3.592652 3.162823 4.402365 15 H 3.379114 4.065623 2.456436 2.317249 2.680764 16 H 2.574435 2.893575 2.320057 2.862367 2.557112 11 12 13 14 15 11 C 0.000000 12 C 1.361101 0.000000 13 H 1.067045 2.111832 0.000000 14 H 1.072838 2.128916 1.814544 0.000000 15 H 2.129461 1.072793 3.059326 2.485134 0.000000 16 H 2.111218 1.066958 2.439246 3.058651 1.816191 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 -0.589302 1.365059 0.532482 2 1 0 -0.209144 0.996679 1.460257 3 1 0 -0.636977 2.434423 0.448631 4 6 0 -1.285062 0.572731 -0.322717 5 1 0 -1.835409 1.027572 -1.125321 6 6 0 -1.132746 -0.830891 -0.315143 7 1 0 -1.579757 -1.403838 -1.105955 8 6 0 -0.277239 -1.439236 0.545437 9 1 0 0.037866 -0.956010 1.443257 10 1 0 -0.101867 -2.496857 0.493870 11 6 0 1.398274 0.822627 -0.245692 12 6 0 1.548018 -0.530189 -0.253555 13 1 0 1.035701 1.330337 -1.111346 14 1 0 1.875952 1.436214 0.493440 15 1 0 2.144755 -1.034312 0.481734 16 1 0 1.297217 -1.094819 -1.123435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3829177 3.8591801 2.4750294 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3614755495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.594898153 A.U. after 13 cycles Convg = 0.3766D-08 -V/T = 2.0010 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 0.000351873 0.003698104 -0.007050493 2 1 -0.001457878 -0.000493277 -0.004234340 3 1 0.000026716 -0.000011806 0.000988033 4 6 0.005426225 0.001297833 -0.012207919 5 1 0.000584583 0.000329867 0.000411180 6 6 -0.005378833 0.001248187 -0.013051027 7 1 -0.000461541 0.000279541 0.000099079 8 6 -0.001188922 0.003984663 -0.006591583 9 1 0.003492251 -0.001400065 -0.006384349 10 1 0.000000750 -0.000308612 0.000874115 11 6 -0.000276445 -0.001460011 0.011489350 12 6 -0.001651224 -0.000784243 0.008812947 13 1 0.000373622 -0.002524429 0.011052413 14 1 0.000821909 -0.000807051 0.002382163 15 1 -0.000801484 -0.000733799 0.002553855 16 1 0.000138397 -0.002314903 0.010856577 ------------------------------------------------------------------- Cartesian Forces: Max 0.013051027 RMS 0.004710449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006363757 RMS 0.001315547 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01702 0.00266 0.00516 0.00784 0.01048 Eigenvalues --- 0.01107 0.01215 0.01388 0.01480 0.01575 Eigenvalues --- 0.01802 0.01889 0.01985 0.02091 0.02434 Eigenvalues --- 0.02681 0.02847 0.03149 0.03355 0.04154 Eigenvalues --- 0.04759 0.05975 0.06358 0.06862 0.07296 Eigenvalues --- 0.07946 0.10482 0.11438 0.16250 0.25175 Eigenvalues --- 0.26258 0.27877 0.28997 0.29313 0.30762 Eigenvalues --- 0.38820 0.40199 0.40520 0.40635 0.41088 Eigenvalues --- 0.41790 0.51226 Eigenvectors required to have negative eigenvalues: R4 R18 D2 D71 D76 1 0.36682 0.35091 0.20291 0.18056 -0.18028 D34 R6 R19 R5 A3 1 -0.17807 0.17739 0.17452 0.15998 -0.14545 RFO step: Lambda0=1.247972363D-03 Lambda=-9.12122729D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.01822814 RMS(Int)= 0.00046883 Iteration 2 RMS(Cart)= 0.00035405 RMS(Int)= 0.00027324 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00027324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01855 0.00012 0.00000 0.00238 0.00256 2.02111 R2 2.02901 0.00007 0.00000 0.00028 0.00028 2.02929 R3 2.56560 -0.00126 0.00000 0.01278 0.01305 2.57864 R4 4.16180 0.00285 0.00000 -0.03232 -0.03247 4.12932 R5 4.36850 0.00354 0.00000 0.05469 0.05454 4.42304 R6 4.66118 0.00308 0.00000 0.01410 0.01425 4.67543 R7 4.44160 0.00321 0.00000 0.03270 0.03268 4.47428 R8 2.02997 0.00001 0.00000 0.00017 0.00017 2.03014 R9 2.66807 -0.00487 0.00000 -0.04230 -0.04215 2.62593 R10 5.09479 0.00413 0.00000 0.06193 0.06191 5.15670 R11 4.84811 0.00636 0.00000 0.16249 0.16246 5.01058 R12 2.02956 0.00002 0.00000 0.00024 0.00024 2.02980 R13 2.56514 -0.00102 0.00000 0.01368 0.01395 2.57909 R14 5.09901 0.00423 0.00000 0.05830 0.05813 5.15714 R15 4.86498 0.00613 0.00000 0.15181 0.15179 5.01677 R16 2.01668 -0.00024 0.00000 0.00184 0.00198 2.01866 R17 2.02825 0.00006 0.00000 0.00033 0.00033 2.02858 R18 4.13859 0.00314 0.00000 -0.02498 -0.02516 4.11343 R19 4.64199 0.00293 0.00000 0.01120 0.01131 4.65330 R20 4.38427 0.00368 0.00000 0.05871 0.05860 4.44287 R21 5.30027 0.00236 0.00000 0.05108 0.05104 5.35132 R22 4.36729 0.00334 0.00000 0.04127 0.04134 4.40864 R23 2.57211 -0.00163 0.00000 0.01219 0.01190 2.58401 R24 2.01642 -0.00129 0.00000 0.00119 0.00145 2.01788 R25 2.02737 -0.00095 0.00000 -0.00042 -0.00046 2.02691 R26 2.02729 -0.00078 0.00000 -0.00026 -0.00031 2.02698 R27 2.01626 -0.00110 0.00000 0.00180 0.00202 2.01828 A1 2.01209 -0.00075 0.00000 -0.00721 -0.00758 2.00451 A2 2.12732 0.00033 0.00000 -0.00309 -0.00388 2.12344 A3 1.94150 -0.00043 0.00000 0.02765 0.02730 1.96880 A4 1.23237 0.00015 0.00000 0.02557 0.02545 1.25781 A5 2.10516 0.00021 0.00000 -0.00340 -0.00351 2.10165 A6 1.83152 -0.00083 0.00000 -0.02731 -0.02753 1.80399 A7 1.56144 -0.00055 0.00000 -0.03180 -0.03176 1.52967 A8 1.58521 -0.00032 0.00000 -0.01948 -0.01942 1.56579 A9 2.11655 0.00058 0.00000 0.03738 0.03744 2.15399 A10 0.77648 -0.00104 0.00000 -0.00621 -0.00650 0.76998 A11 2.07840 -0.00024 0.00000 -0.00459 -0.00467 2.07373 A12 2.11943 0.00061 0.00000 -0.00422 -0.00485 2.11458 A13 2.07170 -0.00048 0.00000 0.00326 0.00342 2.07512 A14 2.08519 -0.00032 0.00000 -0.00723 -0.00747 2.07772 A15 1.67975 0.00032 0.00000 -0.00060 -0.00051 1.67924 A16 1.55542 0.00043 0.00000 0.00819 0.00809 1.56351 A17 1.76974 -0.00008 0.00000 0.00162 0.00148 1.77122 A18 2.07316 -0.00045 0.00000 0.00296 0.00312 2.07628 A19 2.11406 0.00057 0.00000 -0.00294 -0.00363 2.11043 A20 1.56731 0.00022 0.00000 0.00272 0.00260 1.56991 A21 1.77426 -0.00032 0.00000 -0.00584 -0.00598 1.76828 A22 2.08295 -0.00022 0.00000 -0.00536 -0.00536 2.07758 A23 2.08262 -0.00018 0.00000 -0.00403 -0.00426 2.07836 A24 1.67798 0.00044 0.00000 0.00234 0.00241 1.68040 A25 2.11359 -0.00020 0.00000 -0.00208 -0.00348 2.11011 A26 2.11080 0.00036 0.00000 -0.00439 -0.00441 2.10639 A27 2.13069 0.00052 0.00000 0.03314 0.03312 2.16380 A28 2.02457 -0.00042 0.00000 -0.00717 -0.00718 2.01739 A29 1.21967 0.00038 0.00000 0.02696 0.02715 1.24683 A30 1.91513 -0.00036 0.00000 0.02849 0.02836 1.94349 A31 1.82896 -0.00055 0.00000 -0.01981 -0.01998 1.80899 A32 1.57088 -0.00021 0.00000 -0.01365 -0.01366 1.55723 A33 1.57164 -0.00016 0.00000 -0.02278 -0.02265 1.54899 A34 0.77811 -0.00097 0.00000 -0.00596 -0.00620 0.77192 A35 1.49448 -0.00059 0.00000 -0.03254 -0.03275 1.46173 A36 1.05375 -0.00101 0.00000 -0.00661 -0.00704 1.04671 A37 1.92424 -0.00061 0.00000 -0.00912 -0.00951 1.91473 A38 0.85917 -0.00090 0.00000 -0.00767 -0.00772 0.85145 A39 0.76438 -0.00030 0.00000 -0.00211 -0.00198 0.76240 A40 1.72443 0.00013 0.00000 -0.00298 -0.00282 1.72161 A41 1.89780 0.00035 0.00000 0.04059 0.04043 1.93824 A42 1.33059 0.00021 0.00000 0.01775 0.01773 1.34832 A43 1.01888 -0.00132 0.00000 -0.01169 -0.01179 1.00709 A44 1.58800 -0.00041 0.00000 -0.00985 -0.00974 1.57826 A45 2.11279 -0.00032 0.00000 0.01717 0.01708 2.12986 A46 2.24649 -0.00005 0.00000 0.03797 0.03778 2.28427 A47 1.73532 0.00019 0.00000 0.00650 0.00649 1.74181 A48 2.10089 -0.00034 0.00000 -0.00356 -0.00385 2.09704 A49 2.12168 0.00012 0.00000 -0.00949 -0.00974 2.11194 A50 2.02426 0.00003 0.00000 -0.00325 -0.00457 2.01969 A51 0.85929 -0.00109 0.00000 -0.00756 -0.00775 0.85154 A52 1.57239 -0.00024 0.00000 -0.00108 -0.00097 1.57142 A53 2.11287 -0.00053 0.00000 0.01280 0.01280 2.12566 A54 1.89521 -0.00037 0.00000 -0.00045 -0.00068 1.89453 A55 1.34248 0.00029 0.00000 0.01402 0.01423 1.35672 A56 1.92569 0.00022 0.00000 0.03941 0.03938 1.96506 A57 2.12268 0.00033 0.00000 -0.00972 -0.01004 2.11265 A58 2.09997 -0.00049 0.00000 -0.00402 -0.00477 2.09521 A59 2.02737 0.00001 0.00000 -0.00253 -0.00352 2.02384 D1 2.90032 -0.00073 0.00000 -0.04363 -0.04383 2.85649 D2 -0.42043 -0.00146 0.00000 -0.07933 -0.07928 -0.49970 D3 0.06765 0.00023 0.00000 0.01101 0.01092 0.07857 D4 3.03010 -0.00050 0.00000 -0.02469 -0.02453 3.00557 D5 -1.89183 -0.00001 0.00000 0.00949 0.00943 -1.88239 D6 1.07062 -0.00074 0.00000 -0.02621 -0.02602 1.04460 D7 2.77633 0.00042 0.00000 0.00785 0.00799 2.78433 D8 -3.08647 0.00062 0.00000 0.01163 0.01176 -3.07471 D9 -2.97397 0.00068 0.00000 0.03521 0.03518 -2.93879 D10 -0.00618 -0.00002 0.00000 -0.00064 -0.00063 -0.00681 D11 -0.81252 0.00045 0.00000 0.03325 0.03294 -0.77958 D12 -1.16289 0.00084 0.00000 0.03543 0.03544 -1.12744 D13 -0.01086 -0.00003 0.00000 -0.00113 -0.00110 -0.01196 D14 2.95693 -0.00073 0.00000 -0.03698 -0.03692 2.92001 D15 2.15059 -0.00026 0.00000 -0.00309 -0.00334 2.14724 D16 1.80022 0.00014 0.00000 -0.00091 -0.00084 1.79938 D17 -2.16709 0.00024 0.00000 0.00106 0.00134 -2.16575 D18 0.80070 -0.00046 0.00000 -0.03479 -0.03447 0.76623 D19 -0.00565 0.00001 0.00000 -0.00090 -0.00090 -0.00655 D20 -0.35601 0.00041 0.00000 0.00128 0.00160 -0.35441 D21 -1.82077 -0.00020 0.00000 -0.00253 -0.00257 -1.82334 D22 1.14702 -0.00090 0.00000 -0.03838 -0.03838 1.10864 D23 0.34067 -0.00043 0.00000 -0.00449 -0.00481 0.33586 D24 -0.00969 -0.00004 0.00000 -0.00231 -0.00231 -0.01200 D25 2.39044 -0.00027 0.00000 -0.01076 -0.01100 2.37944 D26 -2.95096 0.00027 0.00000 -0.00530 -0.00522 -2.95617 D27 -2.13357 0.00039 0.00000 -0.00497 -0.00495 -2.13853 D28 1.90821 0.00071 0.00000 0.00621 0.00667 1.91488 D29 -1.74798 -0.00066 0.00000 -0.00393 -0.00418 -1.75215 D30 -0.80619 -0.00012 0.00000 0.00153 0.00160 -0.80458 D31 0.01120 0.00000 0.00000 0.00186 0.00187 0.01307 D32 -2.23021 0.00032 0.00000 0.01304 0.01349 -2.21672 D33 -1.05099 -0.00028 0.00000 0.01323 0.01340 -1.03760 D34 0.37962 0.00152 0.00000 0.08185 0.08184 0.46146 D35 -3.05116 0.00038 0.00000 0.02435 0.02430 -3.02687 D36 -1.09507 0.00086 0.00000 0.02991 0.02977 -1.06529 D37 -2.93673 0.00079 0.00000 0.04662 0.04683 -2.88990 D38 -0.08433 -0.00034 0.00000 -0.01088 -0.01071 -0.09504 D39 1.87177 0.00014 0.00000 -0.00532 -0.00523 1.86653 D40 1.72235 0.00057 0.00000 0.00872 0.00872 1.73107 D41 0.01119 0.00000 0.00000 0.00187 0.00188 0.01307 D42 2.24183 -0.00002 0.00000 -0.00517 -0.00551 2.23632 D43 -2.40730 0.00011 0.00000 0.01263 0.01265 -2.39465 D44 2.16473 -0.00046 0.00000 0.00579 0.00581 2.17053 D45 -1.88782 -0.00048 0.00000 -0.00126 -0.00158 -1.88940 D46 -1.18548 -0.00168 0.00000 -0.06015 -0.05994 -1.24542 D47 2.23172 -0.00071 0.00000 -0.00574 -0.00558 2.22615 D48 0.84044 -0.00086 0.00000 -0.00776 -0.00749 0.83296 D49 0.48411 -0.00013 0.00000 0.00891 0.00928 0.49339 D50 3.12287 -0.00040 0.00000 -0.00835 -0.00834 3.11453 D51 -2.00767 0.00015 0.00000 0.00369 0.00315 -2.00452 D52 1.69180 -0.00101 0.00000 0.00028 -0.00008 1.69172 D53 2.16649 -0.00058 0.00000 0.00391 0.00381 2.17031 D54 1.08043 -0.00046 0.00000 0.00475 0.00469 1.08512 D55 0.83927 -0.00096 0.00000 -0.01877 -0.01956 0.81971 D56 -3.09462 -0.00072 0.00000 0.02315 0.02312 -3.07150 D57 0.40667 -0.00095 0.00000 -0.01068 -0.01070 0.39597 D58 -0.01336 -0.00002 0.00000 -0.00275 -0.00273 -0.01610 D59 -1.81620 -0.00024 0.00000 -0.02146 -0.02137 -1.83758 D60 1.60975 0.00038 0.00000 0.04715 0.04713 1.65688 D61 0.84640 -0.00099 0.00000 -0.01017 -0.01021 0.83619 D62 0.42636 -0.00006 0.00000 -0.00224 -0.00224 0.42412 D63 -1.37648 -0.00028 0.00000 -0.02095 -0.02088 -1.39736 D64 2.04948 0.00034 0.00000 0.04766 0.04762 2.09710 D65 -0.00586 0.00002 0.00000 -0.00081 -0.00079 -0.00665 D66 -0.42590 0.00094 0.00000 0.00712 0.00718 -0.41872 D67 -2.22873 0.00072 0.00000 -0.01159 -0.01146 -2.24020 D68 1.19722 0.00135 0.00000 0.05701 0.05704 1.25426 D69 -1.21085 -0.00136 0.00000 -0.05722 -0.05718 -1.26803 D70 -1.63089 -0.00044 0.00000 -0.04929 -0.04921 -1.68010 D71 2.84946 -0.00066 0.00000 -0.06800 -0.06785 2.78161 D72 -0.00777 -0.00003 0.00000 0.00060 0.00065 -0.00712 D73 2.22868 -0.00065 0.00000 0.00852 0.00844 2.23712 D74 1.80864 0.00027 0.00000 0.01645 0.01641 1.82505 D75 0.00580 0.00005 0.00000 -0.00226 -0.00223 0.00357 D76 -2.85143 0.00068 0.00000 0.06635 0.06627 -2.78515 Item Value Threshold Converged? Maximum Force 0.006364 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.091119 0.001800 NO RMS Displacement 0.018276 0.001200 NO Predicted change in Energy=-3.766770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925622 -1.046273 0.548680 2 1 0 -2.532300 -2.010557 0.305081 3 1 0 -3.991132 -1.013045 0.678075 4 6 0 -2.223941 0.097289 0.299816 5 1 0 -2.744931 1.036767 0.308628 6 6 0 -0.834408 0.100138 0.288685 7 1 0 -0.316283 1.040971 0.277928 8 6 0 -0.128811 -1.041908 0.534722 9 1 0 -0.550712 -2.001983 0.331324 10 1 0 0.940190 -1.015809 0.629108 11 6 0 -2.182768 -1.416120 2.570123 12 6 0 -0.815484 -1.398584 2.569284 13 1 0 -2.730301 -0.535348 2.824440 14 1 0 -2.723439 -2.339161 2.648414 15 1 0 -0.250559 -2.307359 2.643593 16 1 0 -0.292034 -0.501167 2.816929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069527 0.000000 3 H 1.073852 1.806196 0.000000 4 C 1.364560 2.130288 2.121057 0.000000 5 H 2.104597 3.054735 2.427187 1.074303 0.000000 6 C 2.398965 2.708899 3.369822 1.389580 2.127856 7 H 3.352394 3.771378 4.228902 2.128421 2.428846 8 C 2.796849 2.601494 3.865088 2.396356 3.349044 9 H 2.569207 1.981780 3.596487 2.684703 3.748215 10 H 3.866769 3.626666 4.931566 3.370334 4.230355 11 C 2.185143 2.367687 2.648112 2.728809 3.383348 12 C 2.942728 2.906645 3.716188 3.061352 3.842430 13 H 2.340572 2.926195 2.534714 2.651482 2.966660 14 H 2.474130 2.373968 2.692186 3.420775 4.107548 15 H 3.624219 3.280712 4.419321 3.894851 4.780914 16 H 3.518221 3.688689 4.303492 3.228974 3.830603 6 7 8 9 10 6 C 0.000000 7 H 1.074121 0.000000 8 C 1.364797 2.107006 0.000000 9 H 2.121607 3.052438 1.068230 0.000000 10 H 2.123776 2.435651 1.073478 1.812183 0.000000 11 C 3.053206 3.843855 2.915755 2.831794 3.698737 12 C 2.729039 3.383924 2.176736 2.332951 2.644464 13 H 3.229288 3.846685 3.502450 3.621775 4.303816 14 H 3.884190 4.779005 3.589241 3.194266 4.387600 15 H 3.417969 4.100244 2.462422 2.351581 2.672851 16 H 2.654760 2.970741 2.351066 2.915063 2.563161 11 12 13 14 15 11 C 0.000000 12 C 1.367397 0.000000 13 H 1.067815 2.115846 0.000000 14 H 1.072595 2.128671 1.812394 0.000000 15 H 2.129116 1.072630 3.053171 2.473090 0.000000 16 H 2.114929 1.068028 2.438518 3.052597 1.814964 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 -0.491857 1.383876 0.521696 2 1 0 -0.163718 1.010232 1.468586 3 1 0 -0.457609 2.452522 0.421794 4 6 0 -1.272515 0.636792 -0.311649 5 1 0 -1.792774 1.128309 -1.112817 6 6 0 -1.208531 -0.751295 -0.304412 7 1 0 -1.690035 -1.298286 -1.093520 8 6 0 -0.355208 -1.409611 0.532924 9 1 0 -0.039277 -0.967573 1.452655 10 1 0 -0.231691 -2.473691 0.463417 11 6 0 1.453292 0.742904 -0.240143 12 6 0 1.516963 -0.622967 -0.250878 13 1 0 1.170310 1.273594 -1.122480 14 1 0 1.981194 1.314842 0.497871 15 1 0 2.093513 -1.155632 0.480145 16 1 0 1.277223 -1.162509 -1.140880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4506316 3.8083393 2.4632688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2290309012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.598688489 A.U. after 13 cycles Convg = 0.3738D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001352696 -0.001084835 0.000367666 2 1 -0.001063429 0.000038288 -0.003145619 3 1 -0.000164143 0.000252102 -0.000304694 4 6 -0.004618599 0.002408224 -0.007425902 5 1 0.000334666 0.000323013 -0.000432331 6 6 0.004933320 0.002149962 -0.008123878 7 1 -0.000220671 0.000262197 -0.000528962 8 6 0.000069815 -0.000083362 0.000511542 9 1 0.002989679 -0.001060949 -0.004985702 10 1 0.000129136 -0.000133852 -0.000230862 11 6 -0.005864430 0.000928249 0.002372611 12 6 0.004316476 0.001632710 0.000646038 13 1 0.000316022 -0.001850180 0.009004783 14 1 0.000450605 -0.000997416 0.001626059 15 1 -0.000413170 -0.000786570 0.001961241 16 1 0.000157420 -0.001997580 0.008688011 ------------------------------------------------------------------- Cartesian Forces: Max 0.009004783 RMS 0.003105267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005377185 RMS 0.000960160 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02102 0.00265 0.00516 0.00771 0.00837 Eigenvalues --- 0.01102 0.01205 0.01299 0.01470 0.01561 Eigenvalues --- 0.01801 0.01907 0.02027 0.02159 0.02414 Eigenvalues --- 0.02661 0.02894 0.03133 0.03330 0.04151 Eigenvalues --- 0.04746 0.05950 0.06331 0.06780 0.07254 Eigenvalues --- 0.07861 0.10337 0.11330 0.16571 0.25007 Eigenvalues --- 0.26100 0.27765 0.28818 0.29204 0.30617 Eigenvalues --- 0.38584 0.40086 0.40512 0.40630 0.41058 Eigenvalues --- 0.41601 0.51200 Eigenvectors required to have negative eigenvalues: R4 R18 D2 D71 D76 1 0.35691 0.34106 0.21581 0.20292 -0.20060 D34 R6 R19 D1 A3 1 -0.19633 0.17007 0.16556 0.14801 -0.14260 RFO step: Lambda0=4.584201335D-05 Lambda=-6.31894539D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.01746350 RMS(Int)= 0.00020834 Iteration 2 RMS(Cart)= 0.00014935 RMS(Int)= 0.00010091 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02111 -0.00017 0.00000 -0.00022 -0.00033 2.02079 R2 2.02929 0.00013 0.00000 0.00052 0.00052 2.02981 R3 2.57864 0.00118 0.00000 -0.00135 -0.00139 2.57725 R4 4.12932 0.00091 0.00000 0.04418 0.04416 4.17349 R5 4.42304 0.00221 0.00000 0.09697 0.09695 4.51999 R6 4.67543 0.00096 0.00000 0.03163 0.03165 4.70708 R7 4.47428 0.00170 0.00000 0.03684 0.03693 4.51121 R8 2.03014 0.00012 0.00000 0.00018 0.00018 2.03032 R9 2.62593 0.00538 0.00000 0.04324 0.04333 2.66925 R10 5.15670 0.00224 0.00000 0.06690 0.06683 5.22353 R11 5.01058 0.00399 0.00000 0.14168 0.14171 5.15228 R12 2.02980 0.00013 0.00000 0.00019 0.00019 2.02999 R13 2.57909 0.00070 0.00000 -0.00236 -0.00240 2.57669 R14 5.15714 0.00235 0.00000 0.06421 0.06413 5.22126 R15 5.01677 0.00411 0.00000 0.13693 0.13688 5.15365 R16 2.01866 0.00035 0.00000 0.00149 0.00140 2.02007 R17 2.02858 0.00011 0.00000 0.00080 0.00080 2.02938 R18 4.11343 0.00072 0.00000 0.04507 0.04507 4.15850 R19 4.65330 0.00102 0.00000 0.03283 0.03286 4.68617 R20 4.44287 0.00221 0.00000 0.09456 0.09458 4.53745 R21 5.35132 0.00340 0.00000 0.07580 0.07571 5.42702 R22 4.40864 0.00135 0.00000 0.05555 0.05570 4.46434 R23 2.58401 0.00377 0.00000 0.00232 0.00232 2.58632 R24 2.01788 -0.00042 0.00000 0.00188 0.00203 2.01991 R25 2.02691 0.00033 0.00000 0.00124 0.00125 2.02816 R26 2.02698 0.00004 0.00000 0.00118 0.00119 2.02817 R27 2.01828 -0.00055 0.00000 0.00079 0.00088 2.01916 A1 2.00451 -0.00001 0.00000 0.00076 0.00067 2.00517 A2 2.12344 -0.00048 0.00000 -0.00637 -0.00635 2.11708 A3 1.96880 0.00019 0.00000 -0.01172 -0.01168 1.95712 A4 1.25781 0.00046 0.00000 -0.00495 -0.00491 1.25290 A5 2.10165 0.00011 0.00000 -0.00225 -0.00245 2.09920 A6 1.80399 0.00015 0.00000 0.00846 0.00842 1.81241 A7 1.52967 0.00024 0.00000 0.00718 0.00726 1.53693 A8 1.56579 0.00021 0.00000 0.01471 0.01469 1.58048 A9 2.15399 0.00032 0.00000 0.01085 0.01072 2.16471 A10 0.76998 -0.00029 0.00000 -0.01049 -0.01045 0.75953 A11 2.07373 -0.00009 0.00000 0.00515 0.00522 2.07895 A12 2.11458 0.00002 0.00000 0.00247 0.00236 2.11694 A13 2.07512 -0.00003 0.00000 -0.00784 -0.00781 2.06731 A14 2.07772 0.00015 0.00000 0.01338 0.01335 2.09107 A15 1.67924 0.00046 0.00000 0.02024 0.02030 1.69954 A16 1.56351 -0.00013 0.00000 -0.00321 -0.00317 1.56034 A17 1.77122 -0.00038 0.00000 -0.00900 -0.00880 1.76242 A18 2.07628 -0.00002 0.00000 -0.00762 -0.00755 2.06873 A19 2.11043 -0.00028 0.00000 0.00283 0.00269 2.11312 A20 1.56991 -0.00018 0.00000 -0.00462 -0.00458 1.56533 A21 1.76828 -0.00046 0.00000 -0.01029 -0.01011 1.75817 A22 2.07758 0.00019 0.00000 0.00397 0.00401 2.08159 A23 2.07836 0.00016 0.00000 0.01103 0.01097 2.08933 A24 1.68040 0.00051 0.00000 0.01786 0.01788 1.69828 A25 2.11011 -0.00008 0.00000 0.00082 0.00058 2.11070 A26 2.10639 -0.00005 0.00000 -0.00310 -0.00319 2.10320 A27 2.16380 0.00053 0.00000 0.00961 0.00949 2.17330 A28 2.01739 -0.00015 0.00000 -0.00621 -0.00624 2.01115 A29 1.24683 0.00026 0.00000 0.00108 0.00123 1.24806 A30 1.94349 -0.00005 0.00000 -0.00284 -0.00285 1.94063 A31 1.80899 -0.00013 0.00000 0.00418 0.00415 1.81314 A32 1.55723 -0.00002 0.00000 0.01111 0.01109 1.56831 A33 1.54899 0.00004 0.00000 0.00211 0.00222 1.55121 A34 0.77192 -0.00037 0.00000 -0.01126 -0.01121 0.76071 A35 1.46173 0.00006 0.00000 -0.01040 -0.01039 1.45134 A36 1.04671 0.00074 0.00000 0.00367 0.00354 1.05025 A37 1.91473 0.00035 0.00000 0.00075 0.00065 1.91537 A38 0.85145 -0.00030 0.00000 -0.01275 -0.01265 0.83879 A39 0.76240 0.00089 0.00000 0.00893 0.00880 0.77120 A40 1.72161 0.00042 0.00000 0.00475 0.00466 1.72628 A41 1.93824 0.00060 0.00000 0.02482 0.02476 1.96300 A42 1.34832 0.00008 0.00000 -0.00747 -0.00746 1.34087 A43 1.00709 0.00025 0.00000 -0.00552 -0.00545 1.00165 A44 1.57826 0.00017 0.00000 0.00220 0.00215 1.58041 A45 2.12986 -0.00004 0.00000 -0.01443 -0.01443 2.11543 A46 2.28427 0.00097 0.00000 0.02942 0.02934 2.31360 A47 1.74181 0.00025 0.00000 -0.00627 -0.00639 1.73543 A48 2.09704 -0.00021 0.00000 -0.00039 -0.00053 2.09651 A49 2.11194 -0.00015 0.00000 -0.00588 -0.00598 2.10596 A50 2.01969 -0.00005 0.00000 -0.00249 -0.00261 2.01708 A51 0.85154 -0.00019 0.00000 -0.01173 -0.01166 0.83988 A52 1.57142 0.00013 0.00000 0.00563 0.00560 1.57702 A53 2.12566 0.00003 0.00000 -0.01371 -0.01370 2.11196 A54 1.89453 0.00003 0.00000 0.00476 0.00468 1.89921 A55 1.35672 0.00013 0.00000 -0.00918 -0.00909 1.34763 A56 1.96506 0.00089 0.00000 0.02196 0.02190 1.98696 A57 2.11265 -0.00034 0.00000 -0.00593 -0.00600 2.10665 A58 2.09521 -0.00006 0.00000 0.00029 -0.00004 2.09517 A59 2.02384 0.00002 0.00000 -0.00410 -0.00417 2.01967 D1 2.85649 -0.00089 0.00000 -0.01863 -0.01850 2.83798 D2 -0.49970 -0.00139 0.00000 -0.02077 -0.02072 -0.52043 D3 0.07857 0.00034 0.00000 0.00692 0.00692 0.08549 D4 3.00557 -0.00016 0.00000 0.00478 0.00470 3.01027 D5 -1.88239 -0.00038 0.00000 -0.02286 -0.02285 -1.90525 D6 1.04460 -0.00088 0.00000 -0.02500 -0.02507 1.01953 D7 2.78433 0.00043 0.00000 0.01000 0.00994 2.79426 D8 -3.07471 0.00012 0.00000 0.00609 0.00606 -3.06865 D9 -2.93879 0.00045 0.00000 0.00444 0.00450 -2.93429 D10 -0.00681 -0.00009 0.00000 0.00039 0.00039 -0.00642 D11 -0.77958 0.00052 0.00000 0.01181 0.01186 -0.76772 D12 -1.12744 0.00077 0.00000 0.01678 0.01701 -1.11044 D13 -0.01196 -0.00005 0.00000 0.00386 0.00386 -0.00811 D14 2.92001 -0.00059 0.00000 -0.00019 -0.00025 2.91976 D15 2.14724 0.00002 0.00000 0.01123 0.01121 2.15846 D16 1.79938 0.00027 0.00000 0.01620 0.01636 1.81574 D17 -2.16575 -0.00013 0.00000 -0.00725 -0.00725 -2.17300 D18 0.76623 -0.00067 0.00000 -0.01130 -0.01135 0.75487 D19 -0.00655 -0.00006 0.00000 0.00012 0.00011 -0.00643 D20 -0.35441 0.00019 0.00000 0.00509 0.00526 -0.34915 D21 -1.82334 -0.00035 0.00000 -0.01203 -0.01222 -1.83556 D22 1.10864 -0.00089 0.00000 -0.01608 -0.01633 1.09231 D23 0.33586 -0.00028 0.00000 -0.00466 -0.00486 0.33100 D24 -0.01200 -0.00003 0.00000 0.00031 0.00028 -0.01171 D25 2.37944 -0.00028 0.00000 0.00016 0.00018 2.37962 D26 -2.95617 0.00080 0.00000 0.01745 0.01742 -2.93876 D27 -2.13853 0.00017 0.00000 0.00667 0.00666 -2.13186 D28 1.91488 0.00024 0.00000 0.01956 0.01952 1.93439 D29 -1.75215 -0.00034 0.00000 -0.00659 -0.00656 -1.75871 D30 -0.80458 0.00073 0.00000 0.01070 0.01067 -0.79391 D31 0.01307 0.00011 0.00000 -0.00008 -0.00008 0.01299 D32 -2.21672 0.00018 0.00000 0.01281 0.01277 -2.20394 D33 -1.03760 -0.00004 0.00000 -0.00299 -0.00348 -1.04107 D34 0.46146 0.00122 0.00000 0.03297 0.03301 0.49447 D35 -3.02687 0.00022 0.00000 0.00287 0.00293 -3.02393 D36 -1.06529 0.00063 0.00000 0.02552 0.02555 -1.03974 D37 -2.88990 0.00065 0.00000 0.02754 0.02751 -2.86240 D38 -0.09504 -0.00034 0.00000 -0.00255 -0.00257 -0.09761 D39 1.86653 0.00006 0.00000 0.02010 0.02005 1.88658 D40 1.73107 0.00004 0.00000 0.01270 0.01260 1.74368 D41 0.01307 0.00011 0.00000 -0.00008 -0.00007 0.01299 D42 2.23632 -0.00021 0.00000 -0.00971 -0.00972 2.22659 D43 -2.39465 -0.00004 0.00000 0.00453 0.00446 -2.39019 D44 2.17053 0.00003 0.00000 -0.00825 -0.00822 2.16231 D45 -1.88940 -0.00029 0.00000 -0.01789 -0.01787 -1.90728 D46 -1.24542 -0.00057 0.00000 -0.02365 -0.02361 -1.26904 D47 2.22615 0.00036 0.00000 0.00449 0.00447 2.23062 D48 0.83296 0.00018 0.00000 -0.01195 -0.01196 0.82100 D49 0.49339 0.00041 0.00000 0.00645 0.00629 0.49968 D50 3.11453 0.00017 0.00000 -0.00817 -0.00815 3.10637 D51 -2.00452 -0.00006 0.00000 0.01412 0.01436 -1.99016 D52 1.69172 0.00047 0.00000 -0.00464 -0.00471 1.68702 D53 2.17031 -0.00007 0.00000 -0.00905 -0.00904 2.16127 D54 1.08512 0.00072 0.00000 0.00628 0.00620 1.09132 D55 0.81971 -0.00095 0.00000 -0.02725 -0.02770 0.79202 D56 -3.07150 0.00047 0.00000 -0.00597 -0.00599 -3.07749 D57 0.39597 -0.00022 0.00000 -0.01047 -0.01037 0.38560 D58 -0.01610 -0.00010 0.00000 -0.00021 -0.00021 -0.01631 D59 -1.83758 -0.00020 0.00000 0.00528 0.00536 -1.83222 D60 1.65688 0.00106 0.00000 0.03830 0.03834 1.69523 D61 0.83619 -0.00039 0.00000 -0.01314 -0.01306 0.82313 D62 0.42412 -0.00027 0.00000 -0.00288 -0.00290 0.42122 D63 -1.39736 -0.00037 0.00000 0.00260 0.00267 -1.39469 D64 2.09710 0.00088 0.00000 0.03562 0.03566 2.13276 D65 -0.00665 -0.00007 0.00000 0.00002 0.00001 -0.00664 D66 -0.41872 0.00005 0.00000 0.01028 0.01017 -0.40855 D67 -2.24020 -0.00005 0.00000 0.01576 0.01574 -2.22446 D68 1.25426 0.00121 0.00000 0.04878 0.04873 1.30299 D69 -1.26803 -0.00136 0.00000 -0.04804 -0.04797 -1.31600 D70 -1.68010 -0.00125 0.00000 -0.03778 -0.03782 -1.71792 D71 2.78161 -0.00135 0.00000 -0.03229 -0.03224 2.74936 D72 -0.00712 -0.00009 0.00000 0.00072 0.00074 -0.00638 D73 2.23712 -0.00006 0.00000 -0.01940 -0.01936 2.21776 D74 1.82505 0.00006 0.00000 -0.00914 -0.00921 1.81584 D75 0.00357 -0.00004 0.00000 -0.00365 -0.00363 -0.00006 D76 -2.78515 0.00122 0.00000 0.02936 0.02935 -2.75580 Item Value Threshold Converged? Maximum Force 0.005377 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.104985 0.001800 NO RMS Displacement 0.017475 0.001200 NO Predicted change in Energy=-2.819973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940064 -1.038393 0.547461 2 1 0 -2.551750 -2.003776 0.300957 3 1 0 -4.006222 -0.998256 0.671767 4 6 0 -2.235862 0.098270 0.278926 5 1 0 -2.749274 1.042040 0.272387 6 6 0 -0.823410 0.100567 0.266596 7 1 0 -0.312064 1.044996 0.243470 8 6 0 -0.115473 -1.034470 0.530650 9 1 0 -0.523462 -1.998961 0.316161 10 1 0 0.953709 -1.000441 0.625287 11 6 0 -2.184348 -1.422034 2.586884 12 6 0 -0.815843 -1.404334 2.583758 13 1 0 -2.731381 -0.551766 2.879996 14 1 0 -2.719586 -2.349907 2.653596 15 1 0 -0.255859 -2.317669 2.647998 16 1 0 -0.291644 -0.518011 2.868937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069354 0.000000 3 H 1.074129 1.806671 0.000000 4 C 1.363823 2.125763 2.119166 0.000000 5 H 2.107194 3.052348 2.429450 1.074400 0.000000 6 C 2.419988 2.723343 3.391440 1.412508 2.143679 7 H 3.367388 3.783452 4.243243 2.144422 2.437383 8 C 2.824644 2.632063 3.893475 2.417130 3.363852 9 H 2.610777 2.028350 3.641082 2.707781 3.768798 10 H 3.894736 3.660616 4.960149 3.391239 4.243625 11 C 2.208514 2.387231 2.677029 2.764172 3.427491 12 C 2.965254 2.929826 3.741540 3.096211 3.881409 13 H 2.391876 2.965138 2.588599 2.726472 3.056168 14 H 2.490880 2.383881 2.722138 3.444795 4.144435 15 H 3.640572 3.298219 4.439770 3.920418 4.811267 16 H 3.560081 3.729624 4.342381 3.296656 3.900741 6 7 8 9 10 6 C 0.000000 7 H 1.074224 0.000000 8 C 1.363528 2.108388 0.000000 9 H 2.121424 3.052154 1.068973 0.000000 10 H 2.121092 2.435525 1.073902 1.809595 0.000000 11 C 3.090987 3.883718 2.942540 2.871858 3.724648 12 C 2.762974 3.424903 2.200584 2.362427 2.670216 13 H 3.300871 3.918419 3.549000 3.680017 4.343376 14 H 3.911275 4.809390 3.608140 3.226410 4.407742 15 H 3.441084 4.134300 2.479812 2.368681 2.699908 16 H 2.727195 3.055567 2.401115 2.960341 2.611056 11 12 13 14 15 11 C 0.000000 12 C 1.368623 0.000000 13 H 1.068890 2.117526 0.000000 14 H 1.073256 2.126786 1.812376 0.000000 15 H 2.127197 1.073261 3.049663 2.463944 0.000000 16 H 2.116397 1.068495 2.439996 3.049117 1.813523 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 -0.483945 1.402381 0.513749 2 1 0 -0.168687 1.028688 1.464792 3 1 0 -0.445083 2.471020 0.412488 4 6 0 -1.280028 0.662176 -0.309879 5 1 0 -1.804165 1.152378 -1.109453 6 6 0 -1.231315 -0.749475 -0.303131 7 1 0 -1.726068 -1.283698 -1.092930 8 6 0 -0.379511 -1.420315 0.523678 9 1 0 -0.071582 -0.997317 1.455855 10 1 0 -0.271329 -2.485967 0.446571 11 6 0 1.482274 0.728954 -0.233253 12 6 0 1.528821 -0.638830 -0.244516 13 1 0 1.249864 1.265144 -1.128246 14 1 0 2.004310 1.288200 0.519475 15 1 0 2.087937 -1.174238 0.498867 16 1 0 1.327029 -1.173556 -1.147305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997764 3.7307056 2.4089915 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6568179976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601166433 A.U. after 12 cycles Convg = 0.6495D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111447 0.002519001 -0.004259528 2 1 -0.000238642 -0.000635867 -0.000804708 3 1 0.000078845 0.000102777 0.000465535 4 6 0.009850024 0.000099263 -0.004999236 5 1 0.000484988 0.000113714 0.000084661 6 6 -0.010028615 -0.000062530 -0.005158067 7 1 -0.000426799 0.000099841 -0.000049276 8 6 -0.000454603 0.002190662 -0.004000736 9 1 0.001483608 -0.000826056 -0.002056057 10 1 -0.000049202 0.000043039 0.000456752 11 6 0.000136019 -0.000115490 0.005689736 12 6 -0.001476256 -0.000119214 0.004304070 13 1 0.000211223 -0.001383205 0.005045730 14 1 0.000291538 -0.000512712 0.000098200 15 1 -0.000299421 -0.000410560 0.000280347 16 1 0.000325847 -0.001102663 0.004902576 ------------------------------------------------------------------- Cartesian Forces: Max 0.010028615 RMS 0.002924142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008900243 RMS 0.000947219 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02309 0.00265 0.00441 0.00525 0.00800 Eigenvalues --- 0.01100 0.01195 0.01286 0.01472 0.01569 Eigenvalues --- 0.01800 0.01906 0.02008 0.02162 0.02423 Eigenvalues --- 0.02683 0.02884 0.03126 0.03343 0.04161 Eigenvalues --- 0.04748 0.05942 0.06310 0.06739 0.07216 Eigenvalues --- 0.07824 0.10268 0.11287 0.17855 0.24901 Eigenvalues --- 0.26001 0.27724 0.28768 0.29183 0.30586 Eigenvalues --- 0.38509 0.40027 0.40509 0.40632 0.41051 Eigenvalues --- 0.41533 0.51355 Eigenvectors required to have negative eigenvalues: R4 R18 D2 D71 D76 1 0.36868 0.35448 0.19924 0.17904 -0.17825 R6 R5 R19 D34 R20 1 0.17819 0.17778 0.17332 -0.16993 0.16051 RFO step: Lambda0=3.769919606D-04 Lambda=-4.86974443D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.01883388 RMS(Int)= 0.00042696 Iteration 2 RMS(Cart)= 0.00031352 RMS(Int)= 0.00021606 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02079 0.00032 0.00000 0.00244 0.00242 2.02320 R2 2.02981 -0.00002 0.00000 0.00006 0.00006 2.02987 R3 2.57725 -0.00083 0.00000 0.01324 0.01344 2.59069 R4 4.17349 0.00109 0.00000 -0.02368 -0.02371 4.14977 R5 4.51999 0.00165 0.00000 0.07176 0.07152 4.59151 R6 4.70708 0.00134 0.00000 -0.00937 -0.00928 4.69780 R7 4.51121 0.00099 0.00000 0.00210 0.00224 4.51345 R8 2.03032 -0.00013 0.00000 0.00018 0.00018 2.03050 R9 2.66925 -0.00890 0.00000 -0.07013 -0.07022 2.59903 R10 5.22353 0.00161 0.00000 0.04993 0.04989 5.27341 R11 5.15228 0.00320 0.00000 0.16964 0.16948 5.32176 R12 2.02999 -0.00011 0.00000 0.00041 0.00041 2.03040 R13 2.57669 -0.00040 0.00000 0.01347 0.01361 2.59031 R14 5.22126 0.00155 0.00000 0.04080 0.04063 5.26189 R15 5.15365 0.00290 0.00000 0.15483 0.15473 5.30838 R16 2.02007 -0.00022 0.00000 0.00251 0.00258 2.02264 R17 2.02938 -0.00001 0.00000 0.00023 0.00023 2.02961 R18 4.15850 0.00132 0.00000 -0.01803 -0.01813 4.14037 R19 4.68617 0.00115 0.00000 -0.01120 -0.01110 4.67507 R20 4.53745 0.00172 0.00000 0.07288 0.07274 4.61019 R21 5.42702 0.00037 0.00000 0.05541 0.05536 5.48238 R22 4.46434 0.00156 0.00000 0.03165 0.03178 4.49612 R23 2.58632 -0.00147 0.00000 0.01401 0.01411 2.60044 R24 2.01991 -0.00077 0.00000 0.00342 0.00392 2.02383 R25 2.02816 -0.00035 0.00000 0.00089 0.00091 2.02907 R26 2.02817 -0.00022 0.00000 0.00109 0.00114 2.02931 R27 2.01916 -0.00049 0.00000 0.00456 0.00496 2.02412 A1 2.00517 -0.00043 0.00000 -0.00366 -0.00393 2.00124 A2 2.11708 0.00022 0.00000 -0.00324 -0.00340 2.11368 A3 1.95712 -0.00049 0.00000 0.00358 0.00306 1.96018 A4 1.25290 -0.00027 0.00000 -0.00036 -0.00032 1.25259 A5 2.09920 0.00018 0.00000 -0.00674 -0.00707 2.09213 A6 1.81241 -0.00048 0.00000 -0.00715 -0.00728 1.80513 A7 1.53693 -0.00040 0.00000 -0.01515 -0.01483 1.52210 A8 1.58048 -0.00016 0.00000 0.00323 0.00332 1.58379 A9 2.16471 0.00032 0.00000 0.03040 0.03023 2.19494 A10 0.75953 -0.00048 0.00000 -0.00487 -0.00511 0.75441 A11 2.07895 -0.00020 0.00000 -0.00457 -0.00428 2.07467 A12 2.11694 0.00081 0.00000 0.00305 0.00262 2.11956 A13 2.06731 -0.00062 0.00000 -0.00098 -0.00094 2.06637 A14 2.09107 -0.00024 0.00000 0.00659 0.00630 2.09737 A15 1.69954 0.00008 0.00000 0.01361 0.01374 1.71328 A16 1.56034 0.00076 0.00000 0.00970 0.00966 1.57001 A17 1.76242 0.00050 0.00000 0.00413 0.00401 1.76643 A18 2.06873 -0.00061 0.00000 -0.00105 -0.00091 2.06782 A19 2.11312 0.00094 0.00000 0.00535 0.00484 2.11796 A20 1.56533 0.00066 0.00000 0.00656 0.00648 1.57181 A21 1.75817 0.00041 0.00000 0.00079 0.00064 1.75882 A22 2.08159 -0.00034 0.00000 -0.00714 -0.00689 2.07471 A23 2.08933 -0.00020 0.00000 0.00390 0.00362 2.09295 A24 1.69828 0.00006 0.00000 0.00997 0.01011 1.70839 A25 2.11070 -0.00047 0.00000 -0.00178 -0.00243 2.10827 A26 2.10320 0.00038 0.00000 -0.00793 -0.00814 2.09506 A27 2.17330 0.00013 0.00000 0.02433 0.02411 2.19741 A28 2.01115 -0.00004 0.00000 -0.00561 -0.00579 2.00536 A29 1.24806 0.00023 0.00000 0.01138 0.01158 1.25963 A30 1.94063 -0.00007 0.00000 0.01688 0.01646 1.95709 A31 1.81314 -0.00028 0.00000 -0.00631 -0.00642 1.80671 A32 1.56831 -0.00009 0.00000 0.00382 0.00391 1.57222 A33 1.55121 -0.00019 0.00000 -0.01508 -0.01474 1.53647 A34 0.76071 -0.00040 0.00000 -0.00502 -0.00526 0.75546 A35 1.45134 -0.00051 0.00000 -0.02883 -0.02890 1.42244 A36 1.05025 -0.00114 0.00000 -0.00312 -0.00353 1.04673 A37 1.91537 -0.00081 0.00000 -0.01087 -0.01116 1.90421 A38 0.83879 -0.00032 0.00000 -0.00403 -0.00407 0.83472 A39 0.77120 -0.00069 0.00000 0.00277 0.00258 0.77378 A40 1.72628 -0.00028 0.00000 -0.00326 -0.00335 1.72293 A41 1.96300 0.00041 0.00000 0.04684 0.04657 2.00957 A42 1.34087 -0.00005 0.00000 -0.00555 -0.00553 1.33533 A43 1.00165 -0.00123 0.00000 -0.01080 -0.01091 0.99074 A44 1.58041 -0.00080 0.00000 -0.01335 -0.01329 1.56712 A45 2.11543 -0.00014 0.00000 -0.00005 -0.00042 2.11501 A46 2.31360 -0.00020 0.00000 0.04747 0.04731 2.36091 A47 1.73543 -0.00005 0.00000 -0.00989 -0.01003 1.72539 A48 2.09651 -0.00022 0.00000 -0.00011 -0.00018 2.09633 A49 2.10596 0.00025 0.00000 -0.01116 -0.01137 2.09460 A50 2.01708 -0.00002 0.00000 -0.00481 -0.00561 2.01148 A51 0.83988 -0.00053 0.00000 -0.00422 -0.00430 0.83558 A52 1.57702 -0.00063 0.00000 -0.00290 -0.00285 1.57417 A53 2.11196 -0.00026 0.00000 -0.00189 -0.00209 2.10987 A54 1.89921 -0.00046 0.00000 0.00118 0.00093 1.90014 A55 1.34763 0.00007 0.00000 -0.00793 -0.00773 1.33990 A56 1.98696 0.00016 0.00000 0.04280 0.04253 2.02949 A57 2.10665 0.00046 0.00000 -0.01139 -0.01158 2.09507 A58 2.09517 -0.00038 0.00000 -0.00103 -0.00169 2.09348 A59 2.01967 -0.00006 0.00000 -0.00606 -0.00666 2.01301 D1 2.83798 -0.00007 0.00000 -0.03503 -0.03503 2.80295 D2 -0.52043 -0.00021 0.00000 -0.04857 -0.04865 -0.56907 D3 0.08549 0.00013 0.00000 0.00704 0.00690 0.09240 D4 3.01027 -0.00001 0.00000 -0.00650 -0.00671 3.00356 D5 -1.90525 -0.00010 0.00000 -0.01977 -0.01996 -1.92521 D6 1.01953 -0.00024 0.00000 -0.03331 -0.03358 0.98595 D7 2.79426 0.00029 0.00000 0.01373 0.01369 2.80796 D8 -3.06865 0.00062 0.00000 0.01624 0.01618 -3.05247 D9 -2.93429 0.00013 0.00000 0.01925 0.01931 -2.91497 D10 -0.00642 0.00004 0.00000 0.00317 0.00315 -0.00327 D11 -0.76772 0.00010 0.00000 0.02781 0.02756 -0.74016 D12 -1.11044 0.00024 0.00000 0.03122 0.03141 -1.07903 D13 -0.00811 0.00004 0.00000 0.00536 0.00536 -0.00275 D14 2.91976 -0.00006 0.00000 -0.01072 -0.01081 2.90896 D15 2.15846 0.00001 0.00000 0.01392 0.01361 2.17206 D16 1.81574 0.00015 0.00000 0.01732 0.01745 1.83319 D17 -2.17300 0.00005 0.00000 -0.00842 -0.00812 -2.18112 D18 0.75487 -0.00004 0.00000 -0.02449 -0.02429 0.73059 D19 -0.00643 0.00003 0.00000 0.00014 0.00013 -0.00631 D20 -0.34915 0.00016 0.00000 0.00355 0.00397 -0.34518 D21 -1.83556 -0.00015 0.00000 -0.01300 -0.01313 -1.84869 D22 1.09231 -0.00025 0.00000 -0.02907 -0.02929 1.06302 D23 0.33100 -0.00018 0.00000 -0.00443 -0.00488 0.32612 D24 -0.01171 -0.00004 0.00000 -0.00103 -0.00104 -0.01275 D25 2.37962 -0.00013 0.00000 -0.01649 -0.01648 2.36314 D26 -2.93876 -0.00022 0.00000 -0.00509 -0.00521 -2.94397 D27 -2.13186 0.00027 0.00000 -0.00798 -0.00804 -2.13990 D28 1.93439 0.00063 0.00000 0.01633 0.01640 1.95079 D29 -1.75871 -0.00044 0.00000 -0.00876 -0.00867 -1.76738 D30 -0.79391 -0.00053 0.00000 0.00264 0.00261 -0.79130 D31 0.01299 -0.00004 0.00000 -0.00025 -0.00022 0.01276 D32 -2.20394 0.00031 0.00000 0.02406 0.02422 -2.17973 D33 -1.04107 -0.00033 0.00000 0.00270 0.00255 -1.03852 D34 0.49447 0.00048 0.00000 0.06141 0.06151 0.55598 D35 -3.02393 0.00004 0.00000 0.01247 0.01271 -3.01122 D36 -1.03974 0.00041 0.00000 0.03334 0.03347 -1.00627 D37 -2.86240 0.00036 0.00000 0.04597 0.04601 -2.81638 D38 -0.09761 -0.00009 0.00000 -0.00298 -0.00279 -0.10040 D39 1.88658 0.00028 0.00000 0.01789 0.01797 1.90455 D40 1.74368 0.00051 0.00000 0.01541 0.01530 1.75898 D41 0.01299 -0.00004 0.00000 -0.00023 -0.00020 0.01279 D42 2.22659 -0.00007 0.00000 -0.01755 -0.01772 2.20887 D43 -2.39019 0.00014 0.00000 0.02001 0.01998 -2.37021 D44 2.16231 -0.00040 0.00000 0.00438 0.00448 2.16679 D45 -1.90728 -0.00043 0.00000 -0.01295 -0.01304 -1.92031 D46 -1.26904 -0.00060 0.00000 -0.03982 -0.03966 -1.30869 D47 2.23062 -0.00027 0.00000 0.00722 0.00731 2.23793 D48 0.82100 -0.00031 0.00000 -0.00568 -0.00570 0.81530 D49 0.49968 0.00001 0.00000 0.01885 0.01897 0.51865 D50 3.10637 -0.00061 0.00000 -0.01817 -0.01807 3.08831 D51 -1.99016 0.00051 0.00000 0.02022 0.02003 -1.97012 D52 1.68702 -0.00105 0.00000 -0.01109 -0.01117 1.67584 D53 2.16127 -0.00033 0.00000 -0.00421 -0.00417 2.15710 D54 1.09132 -0.00100 0.00000 -0.00682 -0.00673 1.08458 D55 0.79202 -0.00053 0.00000 -0.03470 -0.03548 0.75654 D56 -3.07749 -0.00090 0.00000 0.00160 0.00164 -3.07585 D57 0.38560 -0.00054 0.00000 -0.00959 -0.00958 0.37602 D58 -0.01631 0.00000 0.00000 -0.00153 -0.00156 -0.01788 D59 -1.83222 0.00005 0.00000 0.00014 0.00025 -1.83197 D60 1.69523 0.00004 0.00000 0.05686 0.05695 1.75218 D61 0.82313 -0.00040 0.00000 -0.00605 -0.00612 0.81701 D62 0.42122 0.00014 0.00000 0.00201 0.00189 0.42311 D63 -1.39469 0.00019 0.00000 0.00367 0.00371 -1.39098 D64 2.13276 0.00018 0.00000 0.06040 0.06041 2.19317 D65 -0.00664 0.00005 0.00000 0.00035 0.00034 -0.00630 D66 -0.40855 0.00059 0.00000 0.00842 0.00835 -0.40020 D67 -2.22446 0.00064 0.00000 0.01008 0.01017 -2.21429 D68 1.30299 0.00063 0.00000 0.06681 0.06687 1.36986 D69 -1.31600 -0.00059 0.00000 -0.06353 -0.06360 -1.37960 D70 -1.71792 -0.00004 0.00000 -0.05547 -0.05558 -1.77350 D71 2.74936 0.00001 0.00000 -0.05380 -0.05377 2.69560 D72 -0.00638 0.00000 0.00000 0.00292 0.00293 -0.00344 D73 2.21776 -0.00061 0.00000 -0.01499 -0.01501 2.20275 D74 1.81584 -0.00007 0.00000 -0.00692 -0.00700 1.80885 D75 -0.00006 -0.00002 0.00000 -0.00526 -0.00518 -0.00524 D76 -2.75580 -0.00003 0.00000 0.05147 0.05152 -2.70428 Item Value Threshold Converged? Maximum Force 0.008900 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.109526 0.001800 NO RMS Displacement 0.018843 0.001200 NO Predicted change in Energy=-2.105662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928010 -1.031573 0.559472 2 1 0 -2.559182 -2.003231 0.302371 3 1 0 -3.993121 -0.975708 0.686887 4 6 0 -2.216694 0.099755 0.253551 5 1 0 -2.728728 1.044124 0.230494 6 6 0 -0.841405 0.100975 0.240811 7 1 0 -0.330240 1.045379 0.205702 8 6 0 -0.124473 -1.029034 0.537443 9 1 0 -0.507669 -1.999510 0.298791 10 1 0 0.943472 -0.976980 0.638992 11 6 0 -2.191486 -1.425238 2.590438 12 6 0 -0.815555 -1.405946 2.582140 13 1 0 -2.738684 -0.572731 2.937954 14 1 0 -2.715132 -2.360776 2.649434 15 1 0 -0.264688 -2.325968 2.639508 16 1 0 -0.290938 -0.535684 2.920840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070633 0.000000 3 H 1.074159 1.805502 0.000000 4 C 1.370934 2.131251 2.121342 0.000000 5 H 2.111032 3.052914 2.426253 1.074497 0.000000 6 C 2.395440 2.717027 3.360290 1.375349 2.109888 7 H 3.344741 3.777771 4.211061 2.110736 2.398617 8 C 2.803626 2.632894 3.871901 2.394191 3.342805 9 H 2.619715 2.051520 3.653377 2.707346 3.768484 10 H 3.872684 3.665392 4.936826 3.360740 4.211507 11 C 2.195965 2.388416 2.659224 2.790570 3.457704 12 C 2.948527 2.931610 3.724784 3.106872 3.897860 13 H 2.429723 3.004139 2.608315 2.816155 3.153515 14 H 2.485969 2.379258 2.720893 3.470289 4.176697 15 H 3.618742 3.291060 4.420085 3.922659 4.819996 16 H 3.574369 3.762314 4.346300 3.350634 3.959365 6 7 8 9 10 6 C 0.000000 7 H 1.074440 0.000000 8 C 1.370731 2.110825 0.000000 9 H 2.127623 3.051475 1.070336 0.000000 10 H 2.122810 2.428996 1.074024 1.807517 0.000000 11 C 3.110111 3.905785 2.940121 2.901150 3.719817 12 C 2.784475 3.448476 2.190992 2.379242 2.655939 13 H 3.365728 3.985484 3.578375 3.738757 4.359693 14 H 3.920783 4.823010 3.597994 3.244831 4.397972 15 H 3.460694 4.158569 2.473940 2.375831 2.698423 16 H 2.809075 3.142177 2.439608 3.010797 2.631604 11 12 13 14 15 11 C 0.000000 12 C 1.376091 0.000000 13 H 1.070963 2.125859 0.000000 14 H 1.073739 2.127116 1.811326 0.000000 15 H 2.127504 1.073865 3.046895 2.450711 0.000000 16 H 2.124277 1.071119 2.448086 3.046529 1.812444 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 -0.437104 1.401664 0.502581 2 1 0 -0.140213 1.037117 1.464463 3 1 0 -0.374920 2.467946 0.388600 4 6 0 -1.279793 0.677177 -0.300199 5 1 0 -1.803094 1.181275 -1.091771 6 6 0 -1.269392 -0.698123 -0.295119 7 1 0 -1.786688 -1.217261 -1.080817 8 6 0 -0.412575 -1.401842 0.510825 9 1 0 -0.112568 -1.014215 1.462329 10 1 0 -0.336464 -2.468671 0.412784 11 6 0 1.509788 0.696331 -0.228431 12 6 0 1.514497 -0.679695 -0.241065 13 1 0 1.349534 1.241422 -1.136261 14 1 0 2.042564 1.228207 0.537189 15 1 0 2.054844 -1.222342 0.511759 16 1 0 1.354477 -1.206546 -1.159824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4720895 3.6912602 2.4026493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7826663559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602520729 A.U. after 12 cycles Convg = 0.9792D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001252029 -0.001969234 0.003926137 2 1 -0.000299528 0.000095734 -0.001046487 3 1 -0.000135877 -0.000167704 -0.000126208 4 6 -0.012983653 0.001982260 -0.002293113 5 1 -0.000653012 -0.000180559 -0.000350723 6 6 0.013087714 0.002143901 -0.002611561 7 1 0.000535605 -0.000107649 -0.000485426 8 6 0.000794249 -0.002001957 0.004108083 9 1 0.001035432 -0.000232332 -0.001471075 10 1 0.000115693 -0.000179047 -0.000106067 11 6 -0.005022368 0.001950496 -0.003153869 12 6 0.004450491 0.001842112 -0.003228642 13 1 0.000910062 -0.001405042 0.003124924 14 1 0.000225709 -0.000188064 0.000378709 15 1 -0.000308291 -0.000061294 0.000614804 16 1 -0.000500196 -0.001521622 0.002720515 ------------------------------------------------------------------- Cartesian Forces: Max 0.013087714 RMS 0.003241665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013055492 RMS 0.001216564 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03019 0.00253 0.00419 0.00518 0.00798 Eigenvalues --- 0.01096 0.01194 0.01306 0.01474 0.01567 Eigenvalues --- 0.01802 0.01897 0.02006 0.02158 0.02422 Eigenvalues --- 0.02675 0.02873 0.03109 0.03347 0.04143 Eigenvalues --- 0.04739 0.05920 0.06275 0.06659 0.07157 Eigenvalues --- 0.07741 0.10131 0.11199 0.20147 0.24663 Eigenvalues --- 0.25788 0.27601 0.28605 0.29090 0.30469 Eigenvalues --- 0.38366 0.39873 0.40504 0.40634 0.41039 Eigenvalues --- 0.41395 0.51585 Eigenvectors required to have negative eigenvalues: R4 R18 D2 D71 D34 1 0.34717 0.33142 0.21661 0.20736 -0.20360 D76 R6 R19 D1 D64 1 -0.20346 0.17950 0.17315 0.14831 -0.14206 RFO step: Lambda0=4.446109584D-04 Lambda=-2.62605566D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.01796511 RMS(Int)= 0.00021787 Iteration 2 RMS(Cart)= 0.00015482 RMS(Int)= 0.00011387 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02320 -0.00007 0.00000 -0.00174 -0.00169 2.02152 R2 2.02987 0.00011 0.00000 0.00044 0.00044 2.03031 R3 2.59069 0.00140 0.00000 -0.00904 -0.00920 2.58149 R4 4.14977 -0.00030 0.00000 0.06604 0.06613 4.21591 R5 4.59151 0.00014 0.00000 0.10155 0.10161 4.69312 R6 4.69780 -0.00073 0.00000 0.00799 0.00776 4.70556 R7 4.51345 0.00014 0.00000 0.01606 0.01601 4.52947 R8 2.03050 0.00016 0.00000 0.00000 0.00000 2.03050 R9 2.59903 0.01306 0.00000 0.06977 0.06987 2.66891 R10 5.27341 0.00053 0.00000 0.06873 0.06882 5.34224 R11 5.32176 0.00058 0.00000 0.12275 0.12287 5.44463 R12 2.03040 0.00018 0.00000 0.00005 0.00005 2.03045 R13 2.59031 0.00120 0.00000 -0.00903 -0.00909 2.58122 R14 5.26189 0.00072 0.00000 0.07400 0.07403 5.33592 R15 5.30838 0.00094 0.00000 0.12524 0.12508 5.43346 R16 2.02264 0.00051 0.00000 -0.00003 -0.00005 2.02259 R17 2.02961 0.00010 0.00000 0.00073 0.00073 2.03034 R18 4.14037 -0.00063 0.00000 0.06815 0.06813 4.20850 R19 4.67507 -0.00058 0.00000 0.02134 0.02127 4.69634 R20 4.61019 0.00006 0.00000 0.08611 0.08624 4.69643 R21 5.48238 0.00215 0.00000 0.05773 0.05751 5.53989 R22 4.49612 -0.00052 0.00000 0.03575 0.03589 4.53200 R23 2.60044 0.00361 0.00000 -0.00720 -0.00710 2.59334 R24 2.02383 -0.00044 0.00000 -0.00034 -0.00032 2.02351 R25 2.02907 0.00040 0.00000 -0.00035 -0.00018 2.02889 R26 2.02931 0.00006 0.00000 0.00007 0.00021 2.02952 R27 2.02412 -0.00048 0.00000 -0.00218 -0.00223 2.02189 A1 2.00124 0.00038 0.00000 0.00185 0.00180 2.00304 A2 2.11368 -0.00059 0.00000 -0.00186 -0.00181 2.11187 A3 1.96018 0.00020 0.00000 -0.03402 -0.03391 1.92627 A4 1.25259 0.00039 0.00000 -0.02536 -0.02531 1.22728 A5 2.09213 0.00002 0.00000 0.00417 0.00411 2.09624 A6 1.80513 0.00025 0.00000 0.00255 0.00250 1.80762 A7 1.52210 0.00044 0.00000 0.00736 0.00720 1.52931 A8 1.58379 0.00004 0.00000 0.00566 0.00572 1.58951 A9 2.19494 0.00014 0.00000 0.00696 0.00672 2.20166 A10 0.75441 0.00007 0.00000 -0.00827 -0.00830 0.74611 A11 2.07467 -0.00005 0.00000 0.00280 0.00285 2.07752 A12 2.11956 -0.00088 0.00000 0.00172 0.00170 2.12126 A13 2.06637 0.00082 0.00000 -0.00349 -0.00354 2.06283 A14 2.09737 0.00024 0.00000 0.01414 0.01416 2.11153 A15 1.71328 0.00037 0.00000 0.02153 0.02155 1.73483 A16 1.57001 -0.00092 0.00000 -0.00711 -0.00703 1.56298 A17 1.76643 -0.00101 0.00000 -0.01328 -0.01299 1.75344 A18 2.06782 0.00076 0.00000 -0.00473 -0.00471 2.06311 A19 2.11796 -0.00117 0.00000 0.00219 0.00211 2.12008 A20 1.57181 -0.00087 0.00000 -0.00746 -0.00736 1.56445 A21 1.75882 -0.00090 0.00000 -0.00878 -0.00859 1.75023 A22 2.07471 0.00030 0.00000 0.00329 0.00333 2.07804 A23 2.09295 0.00028 0.00000 0.01516 0.01512 2.10807 A24 1.70839 0.00044 0.00000 0.02289 0.02284 1.73123 A25 2.10827 0.00032 0.00000 0.00403 0.00403 2.11230 A26 2.09506 -0.00031 0.00000 0.00101 0.00104 2.09610 A27 2.19741 0.00034 0.00000 0.00698 0.00667 2.20408 A28 2.00536 -0.00008 0.00000 -0.00332 -0.00337 2.00199 A29 1.25963 -0.00016 0.00000 -0.02271 -0.02253 1.23711 A30 1.95709 -0.00020 0.00000 -0.02547 -0.02539 1.93170 A31 1.80671 0.00004 0.00000 -0.00178 -0.00188 1.80484 A32 1.57222 -0.00001 0.00000 0.00783 0.00789 1.58011 A33 1.53647 0.00016 0.00000 -0.00407 -0.00409 1.53238 A34 0.75546 0.00000 0.00000 -0.00946 -0.00941 0.74605 A35 1.42244 0.00051 0.00000 0.00578 0.00580 1.42824 A36 1.04673 0.00170 0.00000 0.00542 0.00531 1.05203 A37 1.90421 0.00106 0.00000 0.00337 0.00328 1.90749 A38 0.83472 0.00005 0.00000 -0.01230 -0.01227 0.82245 A39 0.77378 0.00128 0.00000 0.00906 0.00899 0.78277 A40 1.72293 0.00053 0.00000 0.00286 0.00283 1.72576 A41 2.00957 0.00039 0.00000 0.01939 0.01922 2.02879 A42 1.33533 -0.00005 0.00000 -0.02941 -0.02939 1.30594 A43 0.99074 0.00144 0.00000 -0.00232 -0.00222 0.98852 A44 1.56712 0.00100 0.00000 0.00919 0.00907 1.57619 A45 2.11501 -0.00010 0.00000 -0.03964 -0.03960 2.07542 A46 2.36091 0.00110 0.00000 0.02086 0.02073 2.38164 A47 1.72539 0.00001 0.00000 -0.01797 -0.01800 1.70740 A48 2.09633 -0.00008 0.00000 0.00199 0.00197 2.09830 A49 2.09460 -0.00046 0.00000 -0.00333 -0.00361 2.09099 A50 2.01148 0.00010 0.00000 0.00251 0.00277 2.01425 A51 0.83558 0.00037 0.00000 -0.01228 -0.01220 0.82338 A52 1.57417 0.00079 0.00000 0.00546 0.00537 1.57955 A53 2.10987 0.00014 0.00000 -0.03429 -0.03426 2.07561 A54 1.90014 0.00061 0.00000 0.00505 0.00489 1.90503 A55 1.33990 -0.00016 0.00000 -0.02950 -0.02937 1.31053 A56 2.02949 0.00064 0.00000 0.00716 0.00696 2.03645 A57 2.09507 -0.00077 0.00000 -0.00205 -0.00223 2.09284 A58 2.09348 0.00020 0.00000 0.00367 0.00363 2.09712 A59 2.01301 0.00013 0.00000 -0.00043 -0.00025 2.01276 D1 2.80295 -0.00041 0.00000 0.00488 0.00493 2.80788 D2 -0.56907 -0.00084 0.00000 0.00963 0.00965 -0.55942 D3 0.09240 0.00000 0.00000 -0.00677 -0.00670 0.08570 D4 3.00356 -0.00042 0.00000 -0.00201 -0.00197 3.00159 D5 -1.92521 -0.00023 0.00000 -0.02700 -0.02699 -1.95220 D6 0.98595 -0.00065 0.00000 -0.02224 -0.02226 0.96368 D7 2.80796 -0.00013 0.00000 0.00408 0.00406 2.81201 D8 -3.05247 -0.00064 0.00000 -0.00688 -0.00690 -3.05937 D9 -2.91497 0.00044 0.00000 -0.00294 -0.00290 -2.91787 D10 -0.00327 -0.00007 0.00000 0.00125 0.00121 -0.00205 D11 -0.74016 0.00048 0.00000 0.00852 0.00859 -0.73157 D12 -1.07903 0.00067 0.00000 0.01725 0.01734 -1.06169 D13 -0.00275 -0.00010 0.00000 0.00259 0.00260 -0.00015 D14 2.90896 -0.00061 0.00000 0.00678 0.00671 2.91567 D15 2.17206 -0.00005 0.00000 0.01405 0.01409 2.18615 D16 1.83319 0.00014 0.00000 0.02278 0.02284 1.85603 D17 -2.18112 -0.00008 0.00000 -0.00835 -0.00840 -2.18952 D18 0.73059 -0.00059 0.00000 -0.00417 -0.00429 0.72630 D19 -0.00631 -0.00004 0.00000 0.00311 0.00309 -0.00322 D20 -0.34518 0.00015 0.00000 0.01184 0.01183 -0.33334 D21 -1.84869 -0.00021 0.00000 -0.01363 -0.01378 -1.86247 D22 1.06302 -0.00072 0.00000 -0.00944 -0.00967 1.05335 D23 0.32612 -0.00017 0.00000 -0.00217 -0.00229 0.32383 D24 -0.01275 0.00002 0.00000 0.00657 0.00646 -0.00629 D25 2.36314 -0.00017 0.00000 -0.00008 -0.00003 2.36311 D26 -2.94397 0.00064 0.00000 0.01596 0.01594 -2.92802 D27 -2.13990 -0.00039 0.00000 -0.00227 -0.00228 -2.14218 D28 1.95079 -0.00052 0.00000 0.01207 0.01192 1.96271 D29 -1.76738 0.00029 0.00000 -0.00387 -0.00389 -1.77127 D30 -0.79130 0.00109 0.00000 0.01216 0.01208 -0.77922 D31 0.01276 0.00007 0.00000 -0.00607 -0.00614 0.00662 D32 -2.17973 -0.00006 0.00000 0.00827 0.00806 -2.17167 D33 -1.03852 0.00033 0.00000 -0.00466 -0.00506 -1.04358 D34 0.55598 0.00060 0.00000 0.00589 0.00594 0.56192 D35 -3.01122 0.00039 0.00000 0.00976 0.00977 -3.00145 D36 -1.00627 0.00038 0.00000 0.02994 0.02998 -0.97629 D37 -2.81638 0.00014 0.00000 0.00907 0.00905 -2.80733 D38 -0.10040 -0.00006 0.00000 0.01294 0.01289 -0.08751 D39 1.90455 -0.00007 0.00000 0.03311 0.03309 1.93765 D40 1.75898 -0.00039 0.00000 0.01032 0.01024 1.76921 D41 0.01279 0.00007 0.00000 -0.00610 -0.00616 0.00663 D42 2.20887 -0.00024 0.00000 -0.01956 -0.01936 2.18951 D43 -2.37021 0.00004 0.00000 0.00520 0.00511 -2.36510 D44 2.16679 0.00050 0.00000 -0.01122 -0.01129 2.15550 D45 -1.92031 0.00019 0.00000 -0.02468 -0.02449 -1.94481 D46 -1.30869 -0.00004 0.00000 -0.00758 -0.00758 -1.31627 D47 2.23793 0.00022 0.00000 -0.01216 -0.01212 2.22581 D48 0.81530 0.00028 0.00000 -0.01089 -0.01110 0.80420 D49 0.51865 0.00017 0.00000 0.00784 0.00755 0.52620 D50 3.08831 0.00068 0.00000 -0.01275 -0.01282 3.07549 D51 -1.97012 -0.00043 0.00000 0.02117 0.02151 -1.94861 D52 1.67584 0.00129 0.00000 -0.01005 -0.01008 1.66576 D53 2.15710 0.00028 0.00000 -0.01415 -0.01423 2.14286 D54 1.08458 0.00161 0.00000 0.00344 0.00333 1.08791 D55 0.75654 -0.00067 0.00000 -0.03597 -0.03624 0.72030 D56 -3.07585 0.00116 0.00000 -0.03213 -0.03217 -3.10802 D57 0.37602 0.00029 0.00000 -0.00505 -0.00488 0.37114 D58 -0.01788 -0.00011 0.00000 0.00854 0.00857 -0.00931 D59 -1.83197 -0.00012 0.00000 0.03418 0.03428 -1.79769 D60 1.75218 0.00095 0.00000 0.03124 0.03136 1.78354 D61 0.81701 0.00012 0.00000 -0.00812 -0.00804 0.80896 D62 0.42311 -0.00029 0.00000 0.00547 0.00540 0.42851 D63 -1.39098 -0.00029 0.00000 0.03111 0.03111 -1.35987 D64 2.19317 0.00078 0.00000 0.02817 0.02820 2.22136 D65 -0.00630 -0.00006 0.00000 0.00292 0.00299 -0.00331 D66 -0.40020 -0.00047 0.00000 0.01651 0.01644 -0.38376 D67 -2.21429 -0.00048 0.00000 0.04215 0.04215 -2.17214 D68 1.36986 0.00060 0.00000 0.03921 0.03923 1.40909 D69 -1.37960 -0.00078 0.00000 -0.03703 -0.03694 -1.41654 D70 -1.77350 -0.00118 0.00000 -0.02344 -0.02349 -1.79699 D71 2.69560 -0.00119 0.00000 0.00220 0.00222 2.69781 D72 -0.00344 -0.00012 0.00000 -0.00074 -0.00070 -0.00414 D73 2.20275 0.00033 0.00000 -0.04068 -0.04054 2.16220 D74 1.80885 -0.00007 0.00000 -0.02709 -0.02710 1.78175 D75 -0.00524 -0.00008 0.00000 -0.00145 -0.00139 -0.00663 D76 -2.70428 0.00099 0.00000 -0.00438 -0.00430 -2.70858 Item Value Threshold Converged? Maximum Force 0.013055 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.094885 0.001800 NO RMS Displacement 0.017980 0.001200 NO Predicted change in Energy=-1.091998D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.946444 -1.022597 0.552929 2 1 0 -2.572669 -1.996510 0.316011 3 1 0 -4.011735 -0.968361 0.681504 4 6 0 -2.236710 0.100205 0.233985 5 1 0 -2.746393 1.045246 0.193197 6 6 0 -0.824445 0.102719 0.221304 7 1 0 -0.318694 1.049392 0.171264 8 6 0 -0.106536 -1.017594 0.529922 9 1 0 -0.480855 -1.993507 0.299623 10 1 0 0.960720 -0.960361 0.639670 11 6 0 -2.190531 -1.426804 2.612637 12 6 0 -0.818286 -1.414918 2.602425 13 1 0 -2.734086 -0.584112 2.988165 14 1 0 -2.715914 -2.362747 2.638913 15 1 0 -0.274511 -2.340732 2.626896 16 1 0 -0.285445 -0.561465 2.966388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069740 0.000000 3 H 1.074392 1.805986 0.000000 4 C 1.366065 2.125044 2.119627 0.000000 5 H 2.108412 3.049187 2.427786 1.074496 0.000000 6 C 2.424704 2.733499 3.393790 1.412324 2.140801 7 H 3.368067 3.791948 4.239129 2.140951 2.427801 8 C 2.840005 2.661925 3.908449 2.423777 3.367126 9 H 2.661946 2.091880 3.696467 2.733307 3.791834 10 H 3.908622 3.696375 4.972637 3.393072 4.238453 11 C 2.230961 2.396890 2.693739 2.826990 3.503384 12 C 2.980504 2.940033 3.753327 3.149131 3.946438 13 H 2.483494 3.026769 2.664718 2.881177 3.235244 14 H 2.490075 2.355954 2.730368 3.475550 4.194862 15 H 3.630157 3.277225 4.431116 3.941372 4.847466 16 H 3.621925 3.783549 4.389931 3.422172 4.040838 6 7 8 9 10 6 C 0.000000 7 H 1.074466 0.000000 8 C 1.365921 2.108573 0.000000 9 H 2.125642 3.049919 1.070308 0.000000 10 H 2.119430 2.428047 1.074409 1.805868 0.000000 11 C 3.150254 3.949129 2.974590 2.931583 3.747072 12 C 2.823649 3.497564 2.227043 2.398233 2.687729 13 H 3.431324 4.054304 3.624208 3.780437 4.394153 14 H 3.937132 4.845477 3.614710 3.256394 4.413762 15 H 3.472715 4.186289 2.485198 2.362063 2.716668 16 H 2.875265 3.226249 2.485242 3.033243 2.669393 11 12 13 14 15 11 C 0.000000 12 C 1.372334 0.000000 13 H 1.070796 2.123517 0.000000 14 H 1.073643 2.121486 1.812692 0.000000 15 H 2.122875 1.073975 3.043967 2.441532 0.000000 16 H 2.122099 1.069939 2.448843 3.042867 1.811398 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 -0.448508 1.419223 0.497082 2 1 0 -0.140054 1.048943 1.452118 3 1 0 -0.382990 2.485774 0.385307 4 6 0 -1.292808 0.697497 -0.298155 5 1 0 -1.825728 1.200071 -1.084259 6 6 0 -1.283414 -0.714792 -0.295446 7 1 0 -1.809602 -1.227672 -1.079384 8 6 0 -0.427458 -1.420702 0.501279 9 1 0 -0.123719 -1.042870 1.455503 10 1 0 -0.347065 -2.486725 0.394109 11 6 0 1.533283 0.694331 -0.226952 12 6 0 1.539315 -0.677974 -0.233488 13 1 0 1.408797 1.237167 -1.141520 14 1 0 2.033292 1.226443 0.560167 15 1 0 2.048832 -1.214990 0.544604 16 1 0 1.415777 -1.211641 -1.152568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4011458 3.6110965 2.3422502 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0500996070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603222505 A.U. after 11 cycles Convg = 0.9260D-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 0.000243562 0.003638445 -0.005183148 2 1 0.000534150 -0.000634685 0.000892922 3 1 0.000170633 0.000087653 0.000298935 4 6 0.008011534 -0.001938479 -0.000731038 5 1 0.000471195 0.000086258 0.000464993 6 6 -0.008365130 -0.001927819 -0.000440740 7 1 -0.000454613 0.000074189 0.000477574 8 6 0.000117717 0.003118346 -0.005297897 9 1 -0.000463635 -0.000244728 0.001088089 10 1 -0.000131746 0.000123139 0.000234462 11 6 0.005011616 -0.001166369 0.005050636 12 6 -0.005191762 -0.001683909 0.004820081 13 1 0.000115429 -0.000252712 -0.000268584 14 1 -0.000369977 0.000150968 -0.000575145 15 1 0.000033302 0.000248188 -0.000813623 16 1 0.000267725 0.000321515 -0.000017517 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365130 RMS 0.002625689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008505013 RMS 0.000889419 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04341 0.00263 0.00517 0.00660 0.00798 Eigenvalues --- 0.01095 0.01193 0.01313 0.01480 0.01575 Eigenvalues --- 0.01801 0.01896 0.02004 0.02169 0.02424 Eigenvalues --- 0.02678 0.02867 0.03106 0.03351 0.04135 Eigenvalues --- 0.04742 0.05918 0.06257 0.06646 0.07123 Eigenvalues --- 0.07730 0.10100 0.11169 0.21675 0.24582 Eigenvalues --- 0.25745 0.27609 0.28640 0.29123 0.30523 Eigenvalues --- 0.38405 0.39834 0.40503 0.40639 0.41043 Eigenvalues --- 0.41373 0.51981 Eigenvectors required to have negative eigenvalues: R4 R18 D2 R5 D71 1 0.36149 0.35202 0.19769 0.19283 0.18486 D76 D34 R19 R20 R14 1 -0.18107 -0.16936 0.16439 0.16264 0.16093 RFO step: Lambda0=4.831488522D-04 Lambda=-3.90903170D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00591485 RMS(Int)= 0.00005765 Iteration 2 RMS(Cart)= 0.00003810 RMS(Int)= 0.00003787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02152 0.00050 0.00000 0.00171 0.00172 2.02323 R2 2.03031 -0.00013 0.00000 -0.00026 -0.00026 2.03004 R3 2.58149 -0.00197 0.00000 0.00743 0.00746 2.58895 R4 4.21591 0.00118 0.00000 -0.04082 -0.04084 4.17507 R5 4.69312 0.00064 0.00000 -0.00811 -0.00817 4.68495 R6 4.70556 0.00104 0.00000 -0.01904 -0.01903 4.68653 R7 4.52947 0.00022 0.00000 -0.01397 -0.01396 4.51551 R8 2.03050 -0.00017 0.00000 -0.00011 -0.00011 2.03039 R9 2.66891 -0.00851 0.00000 -0.03143 -0.03141 2.63749 R10 5.34224 0.00040 0.00000 -0.00490 -0.00487 5.33736 R11 5.44463 0.00060 0.00000 0.02764 0.02765 5.47228 R12 2.03045 -0.00017 0.00000 -0.00006 -0.00006 2.03039 R13 2.58122 -0.00149 0.00000 0.00796 0.00798 2.58920 R14 5.33592 0.00027 0.00000 -0.00733 -0.00733 5.32859 R15 5.43346 0.00034 0.00000 0.02316 0.02318 5.45664 R16 2.02259 -0.00017 0.00000 0.00084 0.00084 2.02343 R17 2.03034 -0.00010 0.00000 -0.00031 -0.00031 2.03003 R18 4.20850 0.00149 0.00000 -0.03774 -0.03779 4.17071 R19 4.69634 0.00076 0.00000 -0.02286 -0.02286 4.67348 R20 4.69643 0.00073 0.00000 -0.00458 -0.00461 4.69182 R21 5.53989 -0.00141 0.00000 -0.01563 -0.01564 5.52425 R22 4.53200 0.00083 0.00000 -0.01580 -0.01577 4.51624 R23 2.59334 -0.00386 0.00000 0.00547 0.00542 2.59876 R24 2.02351 -0.00064 0.00000 0.00000 0.00004 2.02355 R25 2.02889 -0.00045 0.00000 -0.00012 -0.00012 2.02877 R26 2.02952 -0.00040 0.00000 -0.00070 -0.00070 2.02882 R27 2.02189 0.00000 0.00000 0.00201 0.00204 2.02393 A1 2.00304 -0.00023 0.00000 -0.00215 -0.00220 2.00084 A2 2.11187 0.00037 0.00000 -0.00240 -0.00250 2.10936 A3 1.92627 -0.00081 0.00000 0.01183 0.01179 1.93806 A4 1.22728 -0.00056 0.00000 0.00985 0.00982 1.23710 A5 2.09624 0.00006 0.00000 -0.00243 -0.00245 2.09379 A6 1.80762 -0.00031 0.00000 -0.00784 -0.00786 1.79976 A7 1.52931 -0.00022 0.00000 -0.00974 -0.00974 1.51957 A8 1.58951 -0.00013 0.00000 -0.00801 -0.00800 1.58151 A9 2.20166 0.00008 0.00000 0.01493 0.01496 2.21662 A10 0.74611 -0.00037 0.00000 0.00082 0.00077 0.74689 A11 2.07752 -0.00013 0.00000 -0.00226 -0.00231 2.07521 A12 2.12126 0.00067 0.00000 -0.00333 -0.00338 2.11788 A13 2.06283 -0.00052 0.00000 0.00267 0.00269 2.06552 A14 2.11153 -0.00021 0.00000 -0.00481 -0.00485 2.10668 A15 1.73483 -0.00006 0.00000 -0.00361 -0.00360 1.73122 A16 1.56298 0.00049 0.00000 0.00391 0.00390 1.56688 A17 1.75344 0.00035 0.00000 0.00203 0.00201 1.75545 A18 2.06311 -0.00051 0.00000 0.00234 0.00236 2.06547 A19 2.12008 0.00089 0.00000 -0.00240 -0.00245 2.11763 A20 1.56445 0.00038 0.00000 0.00298 0.00298 1.56743 A21 1.75023 0.00035 0.00000 0.00052 0.00048 1.75071 A22 2.07804 -0.00034 0.00000 -0.00253 -0.00257 2.07547 A23 2.10807 -0.00016 0.00000 -0.00387 -0.00391 2.10416 A24 1.73123 -0.00015 0.00000 -0.00325 -0.00324 1.72800 A25 2.11230 -0.00034 0.00000 -0.00509 -0.00521 2.10709 A26 2.09610 0.00033 0.00000 -0.00200 -0.00202 2.09408 A27 2.20408 -0.00024 0.00000 0.01252 0.01255 2.21663 A28 2.00199 0.00009 0.00000 0.00021 0.00018 2.00216 A29 1.23711 -0.00010 0.00000 0.00884 0.00886 1.24597 A30 1.93170 -0.00032 0.00000 0.01023 0.01023 1.94193 A31 1.80484 0.00002 0.00000 -0.00323 -0.00325 1.80159 A32 1.58011 0.00009 0.00000 -0.00446 -0.00447 1.57563 A33 1.53238 0.00000 0.00000 -0.00422 -0.00420 1.52817 A34 0.74605 -0.00026 0.00000 0.00167 0.00164 0.74769 A35 1.42824 -0.00024 0.00000 -0.00856 -0.00859 1.41965 A36 1.05203 -0.00124 0.00000 -0.00131 -0.00137 1.05067 A37 1.90749 -0.00074 0.00000 -0.00327 -0.00333 1.90416 A38 0.82245 -0.00028 0.00000 0.00256 0.00255 0.82499 A39 0.78277 -0.00096 0.00000 -0.00204 -0.00202 0.78075 A40 1.72576 -0.00036 0.00000 -0.00249 -0.00247 1.72330 A41 2.02879 -0.00007 0.00000 0.01745 0.01742 2.04622 A42 1.30594 -0.00013 0.00000 0.00770 0.00769 1.31363 A43 0.98852 -0.00113 0.00000 -0.00136 -0.00138 0.98714 A44 1.57619 -0.00054 0.00000 -0.00487 -0.00487 1.57132 A45 2.07542 -0.00040 0.00000 0.01045 0.01044 2.08586 A46 2.38164 -0.00070 0.00000 0.01390 0.01387 2.39552 A47 1.70740 -0.00006 0.00000 0.00514 0.00512 1.71252 A48 2.09830 -0.00006 0.00000 -0.00397 -0.00398 2.09432 A49 2.09099 0.00046 0.00000 0.00030 0.00026 2.09125 A50 2.01425 -0.00009 0.00000 -0.00577 -0.00598 2.00827 A51 0.82338 -0.00050 0.00000 0.00224 0.00221 0.82559 A52 1.57955 -0.00033 0.00000 -0.00203 -0.00203 1.57752 A53 2.07561 -0.00058 0.00000 0.00763 0.00763 2.08324 A54 1.90503 -0.00024 0.00000 -0.00066 -0.00069 1.90434 A55 1.31053 -0.00010 0.00000 0.00579 0.00581 1.31634 A56 2.03645 -0.00049 0.00000 0.01796 0.01798 2.05443 A57 2.09284 0.00071 0.00000 -0.00083 -0.00087 2.09197 A58 2.09712 -0.00017 0.00000 -0.00465 -0.00473 2.09239 A59 2.01276 -0.00022 0.00000 -0.00352 -0.00365 2.00911 D1 2.80788 0.00053 0.00000 -0.01203 -0.01207 2.79581 D2 -0.55942 0.00058 0.00000 -0.02670 -0.02667 -0.58609 D3 0.08570 0.00000 0.00000 0.00782 0.00778 0.09348 D4 3.00159 0.00005 0.00000 -0.00685 -0.00681 2.99477 D5 -1.95220 0.00006 0.00000 0.00816 0.00813 -1.94407 D6 0.96368 0.00011 0.00000 -0.00650 -0.00646 0.95722 D7 2.81201 0.00009 0.00000 0.00080 0.00081 2.81282 D8 -3.05937 0.00048 0.00000 0.00412 0.00413 -3.05524 D9 -2.91787 -0.00003 0.00000 0.01428 0.01426 -2.90361 D10 -0.00205 0.00009 0.00000 0.00088 0.00087 -0.00118 D11 -0.73157 -0.00017 0.00000 0.01247 0.01242 -0.71915 D12 -1.06169 -0.00017 0.00000 0.01155 0.01153 -1.05016 D13 -0.00015 0.00006 0.00000 -0.00088 -0.00088 -0.00103 D14 2.91567 0.00019 0.00000 -0.01427 -0.01426 2.90141 D15 2.18615 -0.00007 0.00000 -0.00268 -0.00272 2.18344 D16 1.85603 -0.00008 0.00000 -0.00361 -0.00361 1.85242 D17 -2.18952 0.00019 0.00000 0.00132 0.00136 -2.18816 D18 0.72630 0.00032 0.00000 -0.01207 -0.01203 0.71427 D19 -0.00322 0.00006 0.00000 -0.00048 -0.00048 -0.00370 D20 -0.33334 0.00005 0.00000 -0.00140 -0.00137 -0.33471 D21 -1.86247 0.00010 0.00000 0.00122 0.00122 -1.86125 D22 1.05335 0.00023 0.00000 -0.01217 -0.01217 1.04118 D23 0.32383 -0.00003 0.00000 -0.00059 -0.00062 0.32321 D24 -0.00629 -0.00004 0.00000 -0.00151 -0.00151 -0.00780 D25 2.36311 0.00020 0.00000 -0.00396 -0.00396 2.35914 D26 -2.92802 -0.00030 0.00000 -0.00629 -0.00627 -2.93429 D27 -2.14218 0.00026 0.00000 -0.00326 -0.00324 -2.14543 D28 1.96271 0.00024 0.00000 -0.00441 -0.00434 1.95838 D29 -1.77127 -0.00018 0.00000 0.00027 0.00024 -1.77103 D30 -0.77922 -0.00068 0.00000 -0.00207 -0.00206 -0.78128 D31 0.00662 -0.00011 0.00000 0.00097 0.00096 0.00759 D32 -2.17167 -0.00014 0.00000 -0.00018 -0.00013 -2.17180 D33 -1.04358 -0.00035 0.00000 0.00788 0.00794 -1.03564 D34 0.56192 -0.00035 0.00000 0.02210 0.02204 0.58396 D35 -3.00145 -0.00011 0.00000 0.00316 0.00315 -2.99829 D36 -0.97629 0.00016 0.00000 0.00641 0.00639 -0.96990 D37 -2.80733 -0.00024 0.00000 0.00921 0.00920 -2.79813 D38 -0.08751 0.00000 0.00000 -0.00973 -0.00968 -0.09719 D39 1.93765 0.00027 0.00000 -0.00648 -0.00645 1.93120 D40 1.76921 0.00036 0.00000 -0.00067 -0.00068 1.76853 D41 0.00663 -0.00011 0.00000 0.00097 0.00097 0.00760 D42 2.18951 0.00030 0.00000 0.00162 0.00158 2.19109 D43 -2.36510 -0.00006 0.00000 0.00284 0.00282 -2.36228 D44 2.15550 -0.00053 0.00000 0.00448 0.00447 2.15997 D45 -1.94481 -0.00012 0.00000 0.00513 0.00508 -1.93973 D46 -1.31627 -0.00021 0.00000 -0.01500 -0.01494 -1.33121 D47 2.22581 -0.00050 0.00000 0.00339 0.00343 2.22924 D48 0.80420 -0.00052 0.00000 0.00416 0.00419 0.80838 D49 0.52620 -0.00037 0.00000 0.00306 0.00309 0.52929 D50 3.07549 -0.00058 0.00000 -0.00056 -0.00057 3.07493 D51 -1.94861 0.00051 0.00000 -0.00164 -0.00170 -1.95031 D52 1.66576 -0.00112 0.00000 0.00177 0.00175 1.66751 D53 2.14286 -0.00033 0.00000 0.00559 0.00560 2.14847 D54 1.08791 -0.00099 0.00000 0.00047 0.00049 1.08841 D55 0.72030 0.00014 0.00000 -0.00820 -0.00834 0.71196 D56 -3.10802 -0.00120 0.00000 0.00999 0.01002 -3.09800 D57 0.37114 -0.00046 0.00000 -0.00123 -0.00125 0.36989 D58 -0.00931 0.00008 0.00000 -0.00173 -0.00173 -0.01104 D59 -1.79769 0.00018 0.00000 -0.00879 -0.00879 -1.80648 D60 1.78354 -0.00059 0.00000 0.01537 0.01535 1.79889 D61 0.80896 -0.00028 0.00000 0.00150 0.00149 0.81045 D62 0.42851 0.00027 0.00000 0.00100 0.00100 0.42951 D63 -1.35987 0.00037 0.00000 -0.00606 -0.00606 -1.36593 D64 2.22136 -0.00040 0.00000 0.01810 0.01808 2.23944 D65 -0.00331 0.00007 0.00000 -0.00045 -0.00044 -0.00375 D66 -0.38376 0.00061 0.00000 -0.00095 -0.00093 -0.38469 D67 -2.17214 0.00071 0.00000 -0.00801 -0.00799 -2.18013 D68 1.40909 -0.00006 0.00000 0.01615 0.01615 1.42524 D69 -1.41654 0.00016 0.00000 -0.01693 -0.01692 -1.43347 D70 -1.79699 0.00071 0.00000 -0.01743 -0.01741 -1.81440 D71 2.69781 0.00081 0.00000 -0.02449 -0.02447 2.67334 D72 -0.00414 0.00004 0.00000 -0.00033 -0.00033 -0.00447 D73 2.16220 -0.00062 0.00000 0.00901 0.00900 2.17120 D74 1.78175 -0.00007 0.00000 0.00851 0.00851 1.79026 D75 -0.00663 0.00003 0.00000 0.00146 0.00145 -0.00518 D76 -2.70858 -0.00074 0.00000 0.02561 0.02559 -2.68299 Item Value Threshold Converged? Maximum Force 0.008505 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.027076 0.001800 NO RMS Displacement 0.005926 0.001200 NO Predicted change in Energy= 4.778434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935643 -1.023121 0.561391 2 1 0 -2.568013 -1.997496 0.312933 3 1 0 -3.999963 -0.966853 0.695832 4 6 0 -2.227717 0.101260 0.227414 5 1 0 -2.739711 1.045109 0.189645 6 6 0 -0.832073 0.103485 0.214928 7 1 0 -0.323904 1.048938 0.167060 8 6 0 -0.114916 -1.018516 0.537559 9 1 0 -0.486962 -1.993442 0.297528 10 1 0 0.951839 -0.959941 0.649825 11 6 0 -2.192978 -1.426512 2.602703 12 6 0 -0.817882 -1.413028 2.592128 13 1 0 -2.733564 -0.589017 2.993881 14 1 0 -2.717440 -2.362635 2.637089 15 1 0 -0.273987 -2.338148 2.623104 16 1 0 -0.289620 -0.562229 2.971812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070649 0.000000 3 H 1.074252 1.805358 0.000000 4 C 1.370012 2.127884 2.121588 0.000000 5 H 2.110487 3.049938 2.427436 1.074437 0.000000 6 C 2.411283 2.727125 3.378227 1.395701 2.127528 7 H 3.357098 3.786563 4.225686 2.127496 2.415916 8 C 2.820831 2.650762 3.888612 2.411227 3.356954 9 H 2.647109 2.081112 3.681536 2.724504 3.784086 10 H 3.889002 3.685020 4.952021 3.378484 4.226055 11 C 2.209351 2.389502 2.666953 2.824410 3.497238 12 C 2.959870 2.932455 3.731039 3.142065 3.937993 13 H 2.479171 3.032936 2.650954 2.895807 3.245634 14 H 2.480007 2.357405 2.713218 3.480969 4.195616 15 H 3.614466 3.273452 4.413357 3.937905 4.842307 16 H 3.608877 3.784271 4.371551 3.424640 4.040660 6 7 8 9 10 6 C 0.000000 7 H 1.074434 0.000000 8 C 1.370143 2.110762 0.000000 9 H 2.126742 3.049539 1.070753 0.000000 10 H 2.121876 2.428205 1.074245 1.806208 0.000000 11 C 3.145541 3.943812 2.957976 2.923308 3.731126 12 C 2.819768 3.490880 2.207046 2.389890 2.666410 13 H 3.437703 4.059590 3.615979 3.780205 4.383421 14 H 3.937414 4.844470 3.603861 3.253441 4.402316 15 H 3.474528 4.184136 2.473101 2.360610 2.701098 16 H 2.887532 3.234759 2.482802 3.039590 2.662896 11 12 13 14 15 11 C 0.000000 12 C 1.375203 0.000000 13 H 1.070818 2.123732 0.000000 14 H 1.073578 2.124170 1.809222 0.000000 15 H 2.124623 1.073605 3.040798 2.443616 0.000000 16 H 2.122735 1.071019 2.444191 3.041023 1.809898 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 -0.428410 1.411550 0.493832 2 1 0 -0.129759 1.045006 1.454428 3 1 0 -0.352042 2.476735 0.377367 4 6 0 -1.293176 0.697409 -0.293007 5 1 0 -1.821464 1.206101 -1.078220 6 6 0 -1.293096 -0.698290 -0.290502 7 1 0 -1.822145 -1.209810 -1.073358 8 6 0 -0.427107 -1.409278 0.498074 9 1 0 -0.127280 -1.036104 1.455862 10 1 0 -0.352703 -2.475274 0.387985 11 6 0 1.530428 0.686638 -0.226367 12 6 0 1.526098 -0.688535 -0.234437 13 1 0 1.423427 1.227713 -1.144213 14 1 0 2.042970 1.214313 0.555572 15 1 0 2.039104 -1.229239 0.538280 16 1 0 1.411467 -1.216403 -1.159259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4479823 3.6272842 2.3587056 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6245560545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603190777 A.U. after 12 cycles Convg = 0.3051D-08 -V/T = 2.0018 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 -0.000527787 -0.000013717 0.000305105 2 1 0.000088568 -0.000123171 0.000128929 3 1 -0.000068811 0.000015700 -0.000255642 4 6 0.001258601 -0.000031204 0.000308266 5 1 0.000110304 0.000045776 -0.000227082 6 6 -0.001211697 0.000052005 0.000272720 7 1 -0.000092433 0.000038104 -0.000241508 8 6 0.000188382 0.000153398 0.000095232 9 1 0.000168842 -0.000159722 0.000223409 10 1 0.000034170 -0.000021865 -0.000149437 11 6 -0.000994517 0.000310583 -0.000169815 12 6 0.000958466 0.000362603 -0.000049301 13 1 0.000135575 0.000009809 0.000124143 14 1 -0.000000748 -0.000241097 -0.000234180 15 1 -0.000046668 -0.000196289 -0.000180988 16 1 -0.000000247 -0.000200912 0.000050148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258601 RMS 0.000367068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000883076 RMS 0.000119382 Search for a saddle point. Step number 12 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04305 0.00203 0.00392 0.00536 0.00845 Eigenvalues --- 0.01093 0.01195 0.01346 0.01480 0.01573 Eigenvalues --- 0.01800 0.01892 0.02001 0.02230 0.02422 Eigenvalues --- 0.02675 0.02970 0.03100 0.03339 0.04124 Eigenvalues --- 0.04735 0.05912 0.06247 0.06618 0.07105 Eigenvalues --- 0.07695 0.10040 0.11125 0.21346 0.24486 Eigenvalues --- 0.25625 0.27561 0.28568 0.29080 0.30467 Eigenvalues --- 0.38314 0.39762 0.40501 0.40636 0.41035 Eigenvalues --- 0.41327 0.52003 Eigenvectors required to have negative eigenvalues: R4 R18 R5 D2 D71 1 0.36526 0.35816 0.19405 0.19149 0.18408 D76 R20 R14 R19 D34 1 -0.18020 0.16800 0.16659 0.16607 -0.16601 RFO step: Lambda0=1.634685271D-08 Lambda=-8.87054660D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00995256 RMS(Int)= 0.00011809 Iteration 2 RMS(Cart)= 0.00007873 RMS(Int)= 0.00006632 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02323 0.00009 0.00000 0.00043 0.00042 2.02365 R2 2.03004 0.00004 0.00000 0.00003 0.00003 2.03007 R3 2.58895 0.00024 0.00000 0.00340 0.00340 2.59235 R4 4.17507 -0.00007 0.00000 -0.00835 -0.00830 4.16676 R5 4.68495 0.00001 0.00000 0.02951 0.02944 4.71439 R6 4.68653 -0.00004 0.00000 -0.02599 -0.02600 4.66053 R7 4.51551 -0.00006 0.00000 -0.01295 -0.01290 4.50260 R8 2.03039 0.00000 0.00000 0.00020 0.00020 2.03059 R9 2.63749 -0.00088 0.00000 -0.01843 -0.01845 2.61904 R10 5.33736 -0.00009 0.00000 0.00265 0.00260 5.33996 R11 5.47228 0.00005 0.00000 0.03939 0.03941 5.51169 R12 2.03039 0.00000 0.00000 0.00013 0.00013 2.03052 R13 2.58920 0.00015 0.00000 0.00369 0.00376 2.59296 R14 5.32859 -0.00005 0.00000 0.01979 0.01971 5.34830 R15 5.45664 0.00011 0.00000 0.06070 0.06067 5.51731 R16 2.02343 0.00006 0.00000 0.00091 0.00098 2.02441 R17 2.03003 0.00002 0.00000 0.00017 0.00017 2.03020 R18 4.17071 -0.00012 0.00000 -0.00413 -0.00422 4.16649 R19 4.67348 -0.00002 0.00000 -0.00135 -0.00130 4.67219 R20 4.69182 -0.00005 0.00000 0.01109 0.01114 4.70296 R21 5.52425 0.00013 0.00000 0.00200 0.00194 5.52619 R22 4.51624 -0.00009 0.00000 -0.01993 -0.01996 4.49628 R23 2.59876 0.00071 0.00000 0.00650 0.00664 2.60539 R24 2.02355 -0.00001 0.00000 0.00259 0.00270 2.02626 R25 2.02877 0.00022 0.00000 0.00095 0.00097 2.02974 R26 2.02882 0.00011 0.00000 0.00139 0.00145 2.03027 R27 2.02393 -0.00013 0.00000 -0.00053 -0.00048 2.02345 A1 2.00084 0.00000 0.00000 0.00036 0.00035 2.00119 A2 2.10936 -0.00011 0.00000 -0.00216 -0.00212 2.10725 A3 1.93806 -0.00002 0.00000 -0.00548 -0.00554 1.93252 A4 1.23710 -0.00006 0.00000 -0.00393 -0.00392 1.23318 A5 2.09379 0.00009 0.00000 -0.00270 -0.00279 2.09100 A6 1.79976 0.00013 0.00000 0.00957 0.00960 1.80936 A7 1.51957 0.00013 0.00000 0.01095 0.01096 1.53053 A8 1.58151 0.00011 0.00000 0.00672 0.00673 1.58825 A9 2.21662 -0.00005 0.00000 0.00683 0.00678 2.22340 A10 0.74689 0.00005 0.00000 0.00012 0.00005 0.74694 A11 2.07521 -0.00004 0.00000 0.00049 0.00055 2.07576 A12 2.11788 0.00021 0.00000 0.00415 0.00410 2.12198 A13 2.06552 -0.00014 0.00000 -0.00305 -0.00309 2.06243 A14 2.10668 0.00004 0.00000 0.01111 0.01110 2.11778 A15 1.73122 0.00004 0.00000 0.01279 0.01286 1.74408 A16 1.56688 0.00014 0.00000 0.00240 0.00236 1.56924 A17 1.75545 0.00012 0.00000 -0.00298 -0.00299 1.75245 A18 2.06547 -0.00012 0.00000 -0.00133 -0.00144 2.06403 A19 2.11763 0.00016 0.00000 0.00304 0.00297 2.12060 A20 1.56743 0.00015 0.00000 0.00234 0.00236 1.56979 A21 1.75071 0.00013 0.00000 0.00520 0.00514 1.75585 A22 2.07547 -0.00002 0.00000 0.00033 0.00045 2.07592 A23 2.10416 0.00002 0.00000 0.01661 0.01656 2.12072 A24 1.72800 0.00005 0.00000 0.01987 0.01986 1.74786 A25 2.10709 -0.00009 0.00000 0.00266 0.00271 2.10980 A26 2.09408 0.00009 0.00000 -0.00285 -0.00294 2.09114 A27 2.21663 0.00000 0.00000 0.00934 0.00911 2.22574 A28 2.00216 0.00000 0.00000 -0.00352 -0.00353 1.99863 A29 1.24597 -0.00003 0.00000 -0.01949 -0.01940 1.22656 A30 1.94193 -0.00003 0.00000 -0.01315 -0.01332 1.92860 A31 1.80159 0.00002 0.00000 0.00637 0.00634 1.80792 A32 1.57563 0.00001 0.00000 0.01479 0.01480 1.59044 A33 1.52817 0.00003 0.00000 -0.00185 -0.00174 1.52643 A34 0.74769 0.00001 0.00000 -0.00100 -0.00101 0.74668 A35 1.41965 0.00003 0.00000 -0.00250 -0.00262 1.41703 A36 1.05067 0.00002 0.00000 0.00464 0.00461 1.05528 A37 1.90416 -0.00002 0.00000 0.00189 0.00184 1.90600 A38 0.82499 0.00005 0.00000 0.00054 0.00055 0.82555 A39 0.78075 0.00002 0.00000 0.00512 0.00509 0.78584 A40 1.72330 -0.00002 0.00000 -0.00288 -0.00294 1.72036 A41 2.04622 0.00007 0.00000 0.02125 0.02120 2.06742 A42 1.31363 -0.00006 0.00000 -0.01001 -0.01001 1.30362 A43 0.98714 -0.00006 0.00000 0.00069 0.00071 0.98784 A44 1.57132 -0.00013 0.00000 0.00424 0.00422 1.57555 A45 2.08586 0.00002 0.00000 -0.01050 -0.01051 2.07535 A46 2.39552 0.00000 0.00000 0.01320 0.01305 2.40857 A47 1.71252 0.00000 0.00000 -0.00005 -0.00006 1.71246 A48 2.09432 -0.00006 0.00000 0.00002 0.00004 2.09436 A49 2.09125 0.00004 0.00000 -0.00392 -0.00398 2.08728 A50 2.00827 0.00004 0.00000 -0.00110 -0.00114 2.00712 A51 0.82559 0.00003 0.00000 0.00009 0.00010 0.82570 A52 1.57752 -0.00017 0.00000 -0.00889 -0.00892 1.56860 A53 2.08324 0.00005 0.00000 -0.00317 -0.00332 2.07992 A54 1.90434 -0.00011 0.00000 -0.00206 -0.00222 1.90212 A55 1.31634 -0.00001 0.00000 -0.01140 -0.01129 1.30505 A56 2.05443 0.00009 0.00000 0.00719 0.00701 2.06144 A57 2.09197 0.00001 0.00000 -0.00371 -0.00372 2.08824 A58 2.09239 -0.00002 0.00000 0.00189 0.00193 2.09432 A59 2.00911 0.00003 0.00000 -0.00136 -0.00141 2.00770 D1 2.79581 0.00001 0.00000 -0.01163 -0.01160 2.78421 D2 -0.58609 0.00011 0.00000 -0.00440 -0.00441 -0.59050 D3 0.09348 0.00005 0.00000 0.00012 0.00010 0.09358 D4 2.99477 0.00015 0.00000 0.00735 0.00729 3.00206 D5 -1.94407 -0.00018 0.00000 -0.01470 -0.01468 -1.95875 D6 0.95722 -0.00008 0.00000 -0.00747 -0.00750 0.94973 D7 2.81282 0.00005 0.00000 0.00408 0.00402 2.81684 D8 -3.05524 0.00005 0.00000 -0.00984 -0.00990 -3.06514 D9 -2.90361 -0.00011 0.00000 -0.00883 -0.00878 -2.91239 D10 -0.00118 -0.00002 0.00000 0.00094 0.00096 -0.00022 D11 -0.71915 -0.00003 0.00000 0.01209 0.01209 -0.70705 D12 -1.05016 -0.00001 0.00000 0.01750 0.01754 -1.03262 D13 -0.00103 0.00000 0.00000 -0.00117 -0.00117 -0.00219 D14 2.90141 0.00009 0.00000 0.00860 0.00857 2.90998 D15 2.18344 0.00009 0.00000 0.01975 0.01970 2.20314 D16 1.85242 0.00010 0.00000 0.02515 0.02515 1.87758 D17 -2.18816 -0.00009 0.00000 -0.01491 -0.01484 -2.20300 D18 0.71427 0.00000 0.00000 -0.00514 -0.00510 0.70917 D19 -0.00370 0.00000 0.00000 0.00601 0.00603 0.00233 D20 -0.33471 0.00001 0.00000 0.01141 0.01148 -0.32323 D21 -1.86125 -0.00008 0.00000 -0.01348 -0.01351 -1.87476 D22 1.04118 0.00001 0.00000 -0.00371 -0.00377 1.03741 D23 0.32321 0.00001 0.00000 0.00744 0.00736 0.33057 D24 -0.00780 0.00002 0.00000 0.01285 0.01281 0.00501 D25 2.35914 -0.00003 0.00000 -0.00651 -0.00650 2.35264 D26 -2.93429 0.00003 0.00000 -0.00004 -0.00009 -2.93438 D27 -2.14543 0.00006 0.00000 -0.01457 -0.01462 -2.16005 D28 1.95838 0.00009 0.00000 -0.00858 -0.00859 1.94979 D29 -1.77103 -0.00008 0.00000 -0.00425 -0.00425 -1.77528 D30 -0.78128 -0.00001 0.00000 0.00222 0.00216 -0.77912 D31 0.00759 0.00001 0.00000 -0.01231 -0.01237 -0.00478 D32 -2.17180 0.00004 0.00000 -0.00632 -0.00634 -2.17813 D33 -1.03564 -0.00009 0.00000 0.00731 0.00715 -1.02849 D34 0.58396 -0.00008 0.00000 0.00631 0.00637 0.59033 D35 -2.99829 -0.00009 0.00000 -0.00429 -0.00423 -3.00253 D36 -0.96990 0.00004 0.00000 0.02581 0.02592 -0.94398 D37 -2.79813 0.00001 0.00000 0.01592 0.01592 -2.78220 D38 -0.09719 -0.00001 0.00000 0.00532 0.00532 -0.09188 D39 1.93120 0.00012 0.00000 0.03542 0.03547 1.96667 D40 1.76853 0.00003 0.00000 0.00629 0.00626 1.77479 D41 0.00760 0.00001 0.00000 -0.01236 -0.01238 -0.00478 D42 2.19109 -0.00008 0.00000 -0.02430 -0.02429 2.16680 D43 -2.36228 0.00001 0.00000 0.01270 0.01273 -2.34955 D44 2.15997 -0.00002 0.00000 -0.00595 -0.00590 2.15407 D45 -1.93973 -0.00010 0.00000 -0.01790 -0.01781 -1.95754 D46 -1.33121 0.00017 0.00000 -0.00116 -0.00124 -1.33246 D47 2.22924 0.00015 0.00000 0.00885 0.00880 2.23803 D48 0.80838 0.00015 0.00000 0.00009 -0.00013 0.80825 D49 0.52929 0.00013 0.00000 0.01941 0.01920 0.54849 D50 3.07493 -0.00003 0.00000 -0.02050 -0.02044 3.05449 D51 -1.95031 0.00010 0.00000 0.02225 0.02223 -1.92808 D52 1.66751 -0.00005 0.00000 -0.00820 -0.00818 1.65934 D53 2.14847 -0.00001 0.00000 -0.00739 -0.00737 2.14110 D54 1.08841 -0.00013 0.00000 -0.00665 -0.00662 1.08178 D55 0.71196 -0.00017 0.00000 -0.03821 -0.03839 0.67357 D56 -3.09800 -0.00009 0.00000 -0.01956 -0.01952 -3.11752 D57 0.36989 -0.00001 0.00000 0.00849 0.00848 0.37837 D58 -0.01104 0.00001 0.00000 0.01814 0.01817 0.00713 D59 -1.80648 0.00005 0.00000 0.02012 0.02018 -1.78631 D60 1.79889 0.00001 0.00000 0.02821 0.02825 1.82714 D61 0.81045 0.00003 0.00000 0.00800 0.00794 0.81839 D62 0.42951 0.00004 0.00000 0.01765 0.01764 0.44715 D63 -1.36593 0.00008 0.00000 0.01963 0.01964 -1.34629 D64 2.23944 0.00004 0.00000 0.02772 0.02772 2.26716 D65 -0.00375 0.00000 0.00000 0.00613 0.00610 0.00234 D66 -0.38469 0.00001 0.00000 0.01579 0.01579 -0.36890 D67 -2.18013 0.00005 0.00000 0.01776 0.01780 -2.16233 D68 1.42524 0.00001 0.00000 0.02585 0.02587 1.45111 D69 -1.43347 -0.00001 0.00000 -0.01777 -0.01782 -1.45129 D70 -1.81440 0.00000 0.00000 -0.00811 -0.00813 -1.82253 D71 2.67334 0.00004 0.00000 -0.00614 -0.00612 2.66722 D72 -0.00447 0.00000 0.00000 0.00195 0.00195 -0.00252 D73 2.17120 -0.00006 0.00000 -0.00527 -0.00532 2.16588 D74 1.79026 -0.00004 0.00000 0.00439 0.00438 1.79464 D75 -0.00518 0.00000 0.00000 0.00636 0.00638 0.00120 D76 -2.68299 -0.00004 0.00000 0.01445 0.01446 -2.66854 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.046297 0.001800 NO RMS Displacement 0.009957 0.001200 NO Predicted change in Energy=-4.565484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935423 -1.023208 0.565950 2 1 0 -2.567598 -1.999122 0.322922 3 1 0 -4.000816 -0.963908 0.690333 4 6 0 -2.225506 0.099241 0.222446 5 1 0 -2.738072 1.042082 0.167989 6 6 0 -0.839632 0.106380 0.211366 7 1 0 -0.336251 1.053477 0.146767 8 6 0 -0.114222 -1.009813 0.544003 9 1 0 -0.474983 -1.990529 0.308063 10 1 0 0.952526 -0.941149 0.651372 11 6 0 -2.194237 -1.421226 2.604100 12 6 0 -0.815565 -1.422054 2.593241 13 1 0 -2.726621 -0.585133 3.013042 14 1 0 -2.725013 -2.354616 2.631247 15 1 0 -0.284518 -2.355838 2.610897 16 1 0 -0.276603 -0.586728 2.991093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070871 0.000000 3 H 1.074267 1.805761 0.000000 4 C 1.371812 2.128438 2.121540 0.000000 5 H 2.112521 3.049916 2.427213 1.074542 0.000000 6 C 2.407081 2.726069 3.371649 1.385936 2.116954 7 H 3.353212 3.785274 4.218334 2.117918 2.401942 8 C 2.821318 2.654555 3.889619 2.406433 3.352052 9 H 2.656309 2.092685 3.692097 2.727416 3.786545 10 H 3.889754 3.690320 4.953548 3.371391 4.217509 11 C 2.204956 2.382673 2.671211 2.825787 3.506890 12 C 2.960201 2.925230 3.738554 3.150070 3.955989 13 H 2.494748 3.043254 2.676195 2.916661 3.277543 14 H 2.466247 2.340837 2.707192 3.474657 4.195875 15 H 3.603472 3.251850 4.408731 3.936946 4.851144 16 H 3.625074 3.789809 4.393806 3.454588 4.084332 6 7 8 9 10 6 C 0.000000 7 H 1.074503 0.000000 8 C 1.372135 2.112880 0.000000 9 H 2.130574 3.051432 1.071270 0.000000 10 H 2.121970 2.427779 1.074335 1.804672 0.000000 11 C 3.145427 3.951550 2.956302 2.924334 3.734400 12 C 2.830198 3.513293 2.204813 2.379328 2.669883 13 H 3.447942 4.076081 3.619549 3.789712 4.386383 14 H 3.932809 4.847052 3.602958 3.254593 4.409318 15 H 3.482588 4.206905 2.472415 2.339396 2.715026 16 H 2.919637 3.283903 2.488698 3.034578 2.666584 11 12 13 14 15 11 C 0.000000 12 C 1.378715 0.000000 13 H 1.072248 2.128098 0.000000 14 H 1.074093 2.125348 1.810204 0.000000 15 H 2.126164 1.074372 3.043186 2.440579 0.000000 16 H 2.126846 1.070765 2.450117 3.041320 1.809520 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 -0.433279 1.408560 0.491769 2 1 0 -0.125988 1.044494 1.450827 3 1 0 -0.374071 2.475056 0.377180 4 6 0 -1.301190 0.686212 -0.287212 5 1 0 -1.847159 1.191306 -1.062737 6 6 0 -1.293604 -0.699703 -0.288684 7 1 0 -1.835224 -1.210606 -1.063400 8 6 0 -0.416723 -1.412709 0.489427 9 1 0 -0.111797 -1.048143 1.449496 10 1 0 -0.344973 -2.478406 0.373940 11 6 0 1.524047 0.697224 -0.232597 12 6 0 1.535870 -0.681431 -0.227381 13 1 0 1.428759 1.229016 -1.158790 14 1 0 2.026159 1.234926 0.549986 15 1 0 2.045999 -1.205554 0.559601 16 1 0 1.447572 -1.221005 -1.148032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4612313 3.6192509 2.3534323 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6005460352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603159502 A.U. after 12 cycles Convg = 0.3143D-08 -V/T = 2.0018 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 0.000199866 -0.000805104 0.002241298 2 1 -0.000096949 0.000020932 -0.000333849 3 1 -0.000044492 -0.000196077 0.000116959 4 6 -0.004731685 0.000937732 0.000128512 5 1 -0.000458678 -0.000185700 0.000009629 6 6 0.004865426 0.000062493 0.000015427 7 1 0.000348471 -0.000164478 0.000126012 8 6 0.000262257 -0.001174306 0.002077895 9 1 -0.000053227 0.000474649 -0.000485120 10 1 0.000048503 -0.000062159 0.000076281 11 6 -0.001478654 0.000475054 -0.001479413 12 6 0.000763012 0.000370738 -0.002337149 13 1 0.000647810 -0.000476663 -0.000711861 14 1 0.000197014 0.000128290 0.000393680 15 1 -0.000335178 0.000316455 0.000128744 16 1 -0.000133496 0.000278143 0.000032956 ------------------------------------------------------------------- Cartesian Forces: Max 0.004865426 RMS 0.001224492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004716261 RMS 0.000443014 Search for a saddle point. Step number 13 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04800 0.00174 0.00519 0.00560 0.00843 Eigenvalues --- 0.01092 0.01198 0.01353 0.01480 0.01577 Eigenvalues --- 0.01806 0.01896 0.02000 0.02218 0.02428 Eigenvalues --- 0.02675 0.02966 0.03105 0.03346 0.04119 Eigenvalues --- 0.04737 0.05908 0.06236 0.06595 0.07099 Eigenvalues --- 0.07684 0.10009 0.11108 0.21927 0.24422 Eigenvalues --- 0.25557 0.27513 0.28550 0.29085 0.30465 Eigenvalues --- 0.38225 0.39737 0.40499 0.40637 0.41027 Eigenvalues --- 0.41316 0.52052 Eigenvectors required to have negative eigenvalues: R4 R18 D76 D2 R6 1 0.36598 0.35042 -0.19954 0.19846 0.19070 D71 D34 R19 D1 R5 1 0.19013 -0.17599 0.17076 0.14615 0.14538 RFO step: Lambda0=6.644007033D-05 Lambda=-1.63597364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00570005 RMS(Int)= 0.00004289 Iteration 2 RMS(Cart)= 0.00002771 RMS(Int)= 0.00002501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02365 -0.00003 0.00000 -0.00018 -0.00019 2.02347 R2 2.03007 0.00005 0.00000 0.00004 0.00004 2.03011 R3 2.59235 0.00050 0.00000 -0.00297 -0.00296 2.58938 R4 4.16676 -0.00045 0.00000 0.01029 0.01030 4.17707 R5 4.71439 -0.00056 0.00000 -0.01759 -0.01764 4.69675 R6 4.66053 -0.00041 0.00000 0.01672 0.01672 4.67725 R7 4.50260 -0.00010 0.00000 0.00558 0.00560 4.50820 R8 2.03059 0.00006 0.00000 -0.00012 -0.00012 2.03047 R9 2.61904 0.00472 0.00000 0.01587 0.01586 2.63490 R10 5.33996 -0.00007 0.00000 0.00000 -0.00002 5.33994 R11 5.51169 -0.00047 0.00000 -0.02817 -0.02816 5.48353 R12 2.03052 0.00001 0.00000 -0.00007 -0.00007 2.03044 R13 2.59296 0.00025 0.00000 -0.00390 -0.00388 2.58908 R14 5.34830 -0.00026 0.00000 -0.01194 -0.01196 5.33634 R15 5.51731 -0.00044 0.00000 -0.03853 -0.03854 5.47877 R16 2.02441 -0.00004 0.00000 -0.00098 -0.00096 2.02345 R17 2.03020 0.00005 0.00000 -0.00008 -0.00008 2.03012 R18 4.16649 -0.00041 0.00000 0.00795 0.00792 4.17442 R19 4.67219 -0.00048 0.00000 0.00082 0.00083 4.67302 R20 4.70296 -0.00020 0.00000 -0.00509 -0.00508 4.69788 R21 5.52619 0.00044 0.00000 0.00320 0.00318 5.52937 R22 4.49628 -0.00034 0.00000 0.01329 0.01328 4.50956 R23 2.60539 0.00045 0.00000 -0.00520 -0.00516 2.60024 R24 2.02626 -0.00049 0.00000 -0.00291 -0.00285 2.02340 R25 2.02974 -0.00001 0.00000 -0.00064 -0.00064 2.02910 R26 2.03027 -0.00022 0.00000 -0.00112 -0.00110 2.02917 R27 2.02345 0.00031 0.00000 0.00026 0.00028 2.02373 A1 2.00119 0.00007 0.00000 -0.00021 -0.00022 2.00097 A2 2.10725 -0.00013 0.00000 0.00155 0.00156 2.10881 A3 1.93252 0.00015 0.00000 -0.00033 -0.00035 1.93217 A4 1.23318 0.00023 0.00000 -0.00088 -0.00087 1.23231 A5 2.09100 0.00000 0.00000 0.00257 0.00254 2.09354 A6 1.80936 -0.00003 0.00000 -0.00361 -0.00360 1.80576 A7 1.53053 0.00011 0.00000 -0.00336 -0.00336 1.52717 A8 1.58825 -0.00011 0.00000 -0.00247 -0.00247 1.58578 A9 2.22340 0.00005 0.00000 -0.00545 -0.00546 2.21794 A10 0.74694 0.00002 0.00000 0.00018 0.00015 0.74709 A11 2.07576 0.00000 0.00000 -0.00012 -0.00010 2.07566 A12 2.12198 -0.00049 0.00000 -0.00189 -0.00191 2.12007 A13 2.06243 0.00046 0.00000 0.00176 0.00175 2.06418 A14 2.11778 0.00003 0.00000 -0.00428 -0.00429 2.11349 A15 1.74408 0.00010 0.00000 -0.00532 -0.00529 1.73879 A16 1.56924 -0.00039 0.00000 -0.00212 -0.00214 1.56710 A17 1.75245 -0.00043 0.00000 0.00075 0.00075 1.75320 A18 2.06403 0.00038 0.00000 0.00031 0.00028 2.06431 A19 2.12060 -0.00047 0.00000 -0.00067 -0.00069 2.11991 A20 1.56979 -0.00041 0.00000 -0.00180 -0.00179 1.56800 A21 1.75585 -0.00037 0.00000 -0.00289 -0.00291 1.75294 A22 2.07592 0.00005 0.00000 -0.00037 -0.00032 2.07561 A23 2.12072 0.00003 0.00000 -0.00910 -0.00912 2.11160 A24 1.74786 -0.00005 0.00000 -0.01126 -0.01126 1.73660 A25 2.10980 0.00013 0.00000 -0.00158 -0.00157 2.10823 A26 2.09114 -0.00012 0.00000 0.00267 0.00263 2.09376 A27 2.22574 -0.00002 0.00000 -0.00748 -0.00754 2.21820 A28 1.99863 0.00000 0.00000 0.00252 0.00252 2.00115 A29 1.22656 0.00002 0.00000 0.00921 0.00924 1.23580 A30 1.92860 0.00013 0.00000 0.00610 0.00603 1.93463 A31 1.80792 0.00003 0.00000 -0.00315 -0.00316 1.80477 A32 1.59044 0.00004 0.00000 -0.00753 -0.00753 1.58291 A33 1.52643 0.00002 0.00000 0.00138 0.00142 1.52785 A34 0.74668 0.00012 0.00000 0.00076 0.00075 0.74744 A35 1.41703 0.00015 0.00000 0.00305 0.00301 1.42004 A36 1.05528 0.00052 0.00000 -0.00253 -0.00254 1.05273 A37 1.90600 0.00030 0.00000 -0.00138 -0.00140 1.90460 A38 0.82555 0.00008 0.00000 -0.00052 -0.00052 0.82502 A39 0.78584 0.00036 0.00000 -0.00278 -0.00280 0.78304 A40 1.72036 0.00010 0.00000 0.00100 0.00098 1.72134 A41 2.06742 0.00010 0.00000 -0.01465 -0.01468 2.05274 A42 1.30362 0.00009 0.00000 0.00422 0.00422 1.30784 A43 0.98784 0.00051 0.00000 -0.00061 -0.00060 0.98724 A44 1.57555 0.00031 0.00000 -0.00244 -0.00244 1.57311 A45 2.07535 0.00012 0.00000 0.00409 0.00409 2.07944 A46 2.40857 0.00018 0.00000 -0.01110 -0.01115 2.39742 A47 1.71246 0.00006 0.00000 -0.00032 -0.00033 1.71213 A48 2.09436 -0.00011 0.00000 -0.00004 -0.00005 2.09431 A49 2.08728 -0.00020 0.00000 0.00262 0.00260 2.08988 A50 2.00712 0.00016 0.00000 0.00275 0.00270 2.00983 A51 0.82570 0.00013 0.00000 -0.00049 -0.00049 0.82521 A52 1.56860 0.00049 0.00000 0.00639 0.00638 1.57498 A53 2.07992 0.00008 0.00000 -0.00076 -0.00081 2.07911 A54 1.90212 0.00041 0.00000 0.00292 0.00286 1.90498 A55 1.30505 -0.00003 0.00000 0.00376 0.00379 1.30884 A56 2.06144 0.00006 0.00000 -0.00627 -0.00632 2.05512 A57 2.08824 -0.00041 0.00000 0.00189 0.00189 2.09014 A58 2.09432 0.00005 0.00000 -0.00089 -0.00087 2.09345 A59 2.00770 0.00017 0.00000 0.00224 0.00220 2.00990 D1 2.78421 -0.00017 0.00000 0.00857 0.00859 2.79280 D2 -0.59050 -0.00033 0.00000 0.00756 0.00756 -0.58294 D3 0.09358 -0.00004 0.00000 -0.00136 -0.00137 0.09222 D4 3.00206 -0.00020 0.00000 -0.00237 -0.00239 2.99967 D5 -1.95875 0.00008 0.00000 0.00540 0.00541 -1.95334 D6 0.94973 -0.00008 0.00000 0.00439 0.00439 0.95411 D7 2.81684 -0.00013 0.00000 -0.00292 -0.00294 2.81391 D8 -3.06514 -0.00030 0.00000 0.00401 0.00399 -3.06115 D9 -2.91239 0.00023 0.00000 0.00435 0.00437 -2.90802 D10 -0.00022 0.00002 0.00000 0.00069 0.00070 0.00049 D11 -0.70705 0.00014 0.00000 -0.00766 -0.00766 -0.71471 D12 -1.03262 0.00008 0.00000 -0.01077 -0.01076 -1.04338 D13 -0.00219 0.00002 0.00000 0.00311 0.00311 0.00092 D14 2.90998 -0.00020 0.00000 -0.00055 -0.00055 2.90943 D15 2.20314 -0.00008 0.00000 -0.00890 -0.00892 2.19422 D16 1.87758 -0.00014 0.00000 -0.01201 -0.01202 1.86556 D17 -2.20300 0.00007 0.00000 0.00896 0.00899 -2.19401 D18 0.70917 -0.00015 0.00000 0.00530 0.00533 0.71449 D19 0.00233 -0.00003 0.00000 -0.00305 -0.00304 -0.00071 D20 -0.32323 -0.00009 0.00000 -0.00616 -0.00614 -0.32937 D21 -1.87476 0.00000 0.00000 0.00834 0.00832 -1.86644 D22 1.03741 -0.00022 0.00000 0.00468 0.00466 1.04207 D23 0.33057 -0.00010 0.00000 -0.00367 -0.00371 0.32687 D24 0.00501 -0.00016 0.00000 -0.00679 -0.00681 -0.00180 D25 2.35264 -0.00007 0.00000 0.00359 0.00359 2.35623 D26 -2.93438 0.00007 0.00000 0.00027 0.00025 -2.93414 D27 -2.16005 -0.00024 0.00000 0.00735 0.00732 -2.15273 D28 1.94979 -0.00026 0.00000 0.00425 0.00425 1.95404 D29 -1.77528 0.00022 0.00000 0.00250 0.00251 -1.77277 D30 -0.77912 0.00036 0.00000 -0.00082 -0.00084 -0.77996 D31 -0.00478 0.00006 0.00000 0.00626 0.00624 0.00145 D32 -2.17813 0.00004 0.00000 0.00316 0.00316 -2.17497 D33 -1.02849 0.00027 0.00000 -0.00447 -0.00453 -1.03303 D34 0.59033 0.00020 0.00000 -0.00753 -0.00751 0.58282 D35 -3.00253 0.00020 0.00000 0.00233 0.00235 -3.00018 D36 -0.94398 0.00009 0.00000 -0.01484 -0.01479 -0.95878 D37 -2.78220 0.00003 0.00000 -0.01113 -0.01113 -2.79333 D38 -0.09188 0.00003 0.00000 -0.00127 -0.00127 -0.09314 D39 1.96667 -0.00008 0.00000 -0.01843 -0.01840 1.94826 D40 1.77479 -0.00012 0.00000 -0.00328 -0.00330 1.77148 D41 -0.00478 0.00006 0.00000 0.00624 0.00623 0.00145 D42 2.16680 -0.00007 0.00000 0.01255 0.01254 2.17933 D43 -2.34955 0.00006 0.00000 -0.00793 -0.00791 -2.35746 D44 2.15407 0.00024 0.00000 0.00160 0.00162 2.15569 D45 -1.95754 0.00011 0.00000 0.00790 0.00793 -1.94961 D46 -1.33246 -0.00007 0.00000 0.00336 0.00333 -1.32912 D47 2.23803 -0.00004 0.00000 -0.00612 -0.00613 2.23190 D48 0.80825 -0.00010 0.00000 -0.00087 -0.00093 0.80732 D49 0.54849 -0.00013 0.00000 -0.01190 -0.01196 0.53653 D50 3.05449 0.00032 0.00000 0.01132 0.01135 3.06583 D51 -1.92808 -0.00025 0.00000 -0.01143 -0.01146 -1.93954 D52 1.65934 0.00058 0.00000 0.00502 0.00504 1.66438 D53 2.14110 0.00029 0.00000 0.00467 0.00469 2.14578 D54 1.08178 0.00064 0.00000 0.00440 0.00442 1.08620 D55 0.67357 -0.00014 0.00000 0.02299 0.02289 0.69646 D56 -3.11752 0.00065 0.00000 0.00972 0.00974 -3.10778 D57 0.37837 0.00016 0.00000 -0.00441 -0.00442 0.37396 D58 0.00713 -0.00005 0.00000 -0.00977 -0.00976 -0.00263 D59 -1.78631 -0.00012 0.00000 -0.00859 -0.00857 -1.79488 D60 1.82714 0.00027 0.00000 -0.01693 -0.01691 1.81023 D61 0.81839 0.00010 0.00000 -0.00421 -0.00423 0.81416 D62 0.44715 -0.00010 0.00000 -0.00957 -0.00957 0.43758 D63 -1.34629 -0.00018 0.00000 -0.00839 -0.00838 -1.35467 D64 2.26716 0.00022 0.00000 -0.01673 -0.01673 2.25044 D65 0.00234 -0.00002 0.00000 -0.00305 -0.00306 -0.00072 D66 -0.36890 -0.00023 0.00000 -0.00841 -0.00841 -0.37731 D67 -2.16233 -0.00030 0.00000 -0.00723 -0.00722 -2.16955 D68 1.45111 0.00009 0.00000 -0.01557 -0.01556 1.43555 D69 -1.45129 -0.00005 0.00000 0.01459 0.01457 -1.43672 D70 -1.82253 -0.00026 0.00000 0.00923 0.00922 -1.81331 D71 2.66722 -0.00033 0.00000 0.01041 0.01041 2.67763 D72 -0.00252 0.00007 0.00000 0.00207 0.00207 -0.00045 D73 2.16588 0.00026 0.00000 0.00126 0.00124 2.16712 D74 1.79464 0.00005 0.00000 -0.00410 -0.00411 1.79053 D75 0.00120 -0.00002 0.00000 -0.00292 -0.00292 -0.00172 D76 -2.66854 0.00038 0.00000 -0.01126 -0.01126 -2.67980 Item Value Threshold Converged? Maximum Force 0.004716 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.026050 0.001800 NO RMS Displacement 0.005701 0.001200 NO Predicted change in Energy=-4.924907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937312 -1.022964 0.562890 2 1 0 -2.568001 -1.998302 0.320242 3 1 0 -4.002396 -0.966358 0.691286 4 6 0 -2.228190 0.100150 0.226250 5 1 0 -2.740405 1.043502 0.179120 6 6 0 -0.833917 0.104473 0.214739 7 1 0 -0.328283 1.050951 0.160079 8 6 0 -0.112656 -1.014347 0.539016 9 1 0 -0.480567 -1.991539 0.301806 10 1 0 0.954105 -0.951690 0.649477 11 6 0 -2.193388 -1.424298 2.605293 12 6 0 -0.817470 -1.417324 2.593414 13 1 0 -2.729540 -0.586073 3.000766 14 1 0 -2.721091 -2.358957 2.635201 15 1 0 -0.279610 -2.346427 2.615721 16 1 0 -0.283813 -0.572943 2.979533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070772 0.000000 3 H 1.074288 1.805567 0.000000 4 C 1.370244 2.127864 2.121675 0.000000 5 H 2.111004 3.049953 2.427853 1.074476 0.000000 6 C 2.411762 2.727608 3.378319 1.394327 2.125498 7 H 3.357144 3.786811 4.225023 2.125570 2.412208 8 C 2.824770 2.654195 3.893015 2.411515 3.356982 9 H 2.653658 2.087527 3.688628 2.726730 3.785947 10 H 3.893033 3.689042 4.956699 3.378237 4.225095 11 C 2.210408 2.385639 2.673133 2.825774 3.503653 12 C 2.961804 2.927321 3.737007 3.145843 3.947425 13 H 2.485414 3.034089 2.664297 2.901757 3.258423 14 H 2.475096 2.347880 2.712910 3.477528 4.196359 15 H 3.609578 3.259931 4.412162 3.936023 4.846045 16 H 3.617146 3.784309 4.383915 3.437182 4.060794 6 7 8 9 10 6 C 0.000000 7 H 1.074464 0.000000 8 C 1.370084 2.110816 0.000000 9 H 2.127370 3.049594 1.070762 0.000000 10 H 2.121674 2.427880 1.074294 1.805671 0.000000 11 C 3.146435 3.947727 2.960913 2.926016 3.735677 12 C 2.823869 3.500401 2.209006 2.386356 2.670989 13 H 3.439795 4.063912 3.618247 3.783860 4.385370 14 H 3.935550 4.845537 3.606369 3.255714 4.408012 15 H 3.475469 4.192222 2.472856 2.349581 2.708036 16 H 2.899240 3.253972 2.486012 3.036667 2.665530 11 12 13 14 15 11 C 0.000000 12 C 1.375987 0.000000 13 H 1.070738 2.124365 0.000000 14 H 1.073756 2.124192 1.810201 0.000000 15 H 2.124376 1.073789 3.041260 2.441591 0.000000 16 H 2.123991 1.070914 2.445854 3.041173 1.810421 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 -0.429783 1.412440 0.493256 2 1 0 -0.124917 1.044914 1.451658 3 1 0 -0.360472 2.478433 0.379460 4 6 0 -1.295137 0.695574 -0.290856 5 1 0 -1.832094 1.203427 -1.070768 6 6 0 -1.293110 -0.698751 -0.290410 7 1 0 -1.827826 -1.208778 -1.070427 8 6 0 -0.426076 -1.412327 0.494567 9 1 0 -0.123060 -1.042612 1.452703 10 1 0 -0.353660 -2.478261 0.382104 11 6 0 1.529963 0.689268 -0.229461 12 6 0 1.530109 -0.686719 -0.231063 13 1 0 1.425284 1.225619 -1.150249 14 1 0 2.037172 1.221083 0.553394 15 1 0 2.038715 -1.220504 0.549589 16 1 0 1.425060 -1.220233 -1.153659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459210 3.6225948 2.3539840 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5380356924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603207997 A.U. after 11 cycles Convg = 0.9217D-08 -V/T = 2.0018 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 0.000065381 0.000111491 0.000009843 2 1 0.000019981 -0.000001219 0.000006099 3 1 -0.000004484 -0.000004143 0.000012239 4 6 -0.000095409 -0.000119640 0.000072361 5 1 -0.000021520 -0.000019068 0.000044014 6 6 0.000016928 0.000004367 0.000009639 7 1 0.000008093 -0.000001317 -0.000011936 8 6 0.000026700 0.000036022 0.000068914 9 1 0.000008998 -0.000052015 0.000054220 10 1 -0.000004007 0.000000851 -0.000002461 11 6 -0.000015710 -0.000040905 -0.000131469 12 6 0.000018606 0.000062861 0.000007098 13 1 0.000010156 0.000069239 -0.000009915 14 1 -0.000014205 -0.000007204 -0.000022249 15 1 -0.000022779 0.000009168 -0.000017104 16 1 0.000003271 -0.000048488 -0.000089291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131469 RMS 0.000046208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094255 RMS 0.000014985 Search for a saddle point. Step number 14 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04808 0.00099 0.00547 0.00608 0.00834 Eigenvalues --- 0.01095 0.01199 0.01326 0.01472 0.01572 Eigenvalues --- 0.01808 0.01893 0.02001 0.02197 0.02427 Eigenvalues --- 0.02672 0.02987 0.03104 0.03369 0.04124 Eigenvalues --- 0.04736 0.05912 0.06240 0.06614 0.07114 Eigenvalues --- 0.07695 0.10033 0.11137 0.22569 0.24558 Eigenvalues --- 0.25671 0.27553 0.28580 0.29091 0.30480 Eigenvalues --- 0.38359 0.39777 0.40501 0.40640 0.41038 Eigenvalues --- 0.41341 0.52131 Eigenvectors required to have negative eigenvalues: R4 R18 D76 R6 D2 1 0.36881 0.35333 -0.19662 0.19614 0.18938 D71 R19 D34 R5 R20 1 0.17668 0.16587 -0.16418 0.16199 0.15517 RFO step: Lambda0=2.565266886D-08 Lambda=-1.25416263D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098477 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02347 0.00002 0.00000 -0.00008 -0.00007 2.02339 R2 2.03011 0.00001 0.00000 0.00000 0.00000 2.03011 R3 2.58938 -0.00009 0.00000 -0.00060 -0.00060 2.58878 R4 4.17707 -0.00002 0.00000 -0.00053 -0.00053 4.17654 R5 4.69675 0.00000 0.00000 -0.00003 -0.00002 4.69673 R6 4.67725 0.00000 0.00000 -0.00225 -0.00225 4.67500 R7 4.50820 -0.00002 0.00000 0.00147 0.00147 4.50968 R8 2.03047 -0.00001 0.00000 -0.00001 -0.00001 2.03045 R9 2.63490 0.00005 0.00000 0.00082 0.00082 2.63572 R10 5.33994 -0.00005 0.00000 -0.00278 -0.00278 5.33716 R11 5.48353 -0.00005 0.00000 -0.00477 -0.00477 5.47875 R12 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R13 2.58908 0.00002 0.00000 -0.00006 -0.00006 2.58902 R14 5.33634 -0.00001 0.00000 0.00094 0.00094 5.33728 R15 5.47877 -0.00002 0.00000 -0.00129 -0.00129 5.47748 R16 2.02345 0.00003 0.00000 0.00011 0.00011 2.02355 R17 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 R18 4.17442 -0.00002 0.00000 0.00113 0.00113 4.17554 R19 4.67302 -0.00002 0.00000 0.00190 0.00190 4.67492 R20 4.69788 -0.00004 0.00000 -0.00295 -0.00295 4.69493 R21 5.52937 -0.00001 0.00000 -0.00072 -0.00072 5.52865 R22 4.50956 -0.00001 0.00000 -0.00190 -0.00190 4.50766 R23 2.60024 0.00001 0.00000 -0.00018 -0.00018 2.60005 R24 2.02340 0.00004 0.00000 0.00034 0.00034 2.02374 R25 2.02910 0.00001 0.00000 -0.00004 -0.00004 2.02907 R26 2.02917 -0.00001 0.00000 -0.00002 -0.00002 2.02915 R27 2.02373 -0.00003 0.00000 -0.00047 -0.00047 2.02327 A1 2.00097 0.00001 0.00000 0.00018 0.00018 2.00114 A2 2.10881 0.00000 0.00000 -0.00016 -0.00016 2.10864 A3 1.93217 0.00001 0.00000 0.00140 0.00140 1.93357 A4 1.23231 0.00000 0.00000 0.00179 0.00179 1.23409 A5 2.09354 0.00000 0.00000 0.00038 0.00038 2.09391 A6 1.80576 -0.00001 0.00000 -0.00094 -0.00094 1.80481 A7 1.52717 -0.00001 0.00000 -0.00017 -0.00017 1.52700 A8 1.58578 -0.00001 0.00000 -0.00181 -0.00181 1.58397 A9 2.21794 0.00002 0.00000 -0.00056 -0.00057 2.21738 A10 0.74709 0.00001 0.00000 0.00028 0.00028 0.74737 A11 2.07566 -0.00001 0.00000 -0.00034 -0.00033 2.07533 A12 2.12007 0.00000 0.00000 0.00002 0.00001 2.12008 A13 2.06418 0.00001 0.00000 0.00018 0.00018 2.06436 A14 2.11349 -0.00001 0.00000 -0.00176 -0.00176 2.11173 A15 1.73879 -0.00002 0.00000 -0.00209 -0.00209 1.73670 A16 1.56710 0.00000 0.00000 0.00022 0.00022 1.56733 A17 1.75320 0.00000 0.00000 -0.00016 -0.00016 1.75304 A18 2.06431 0.00001 0.00000 0.00007 0.00007 2.06438 A19 2.11991 0.00000 0.00000 -0.00003 -0.00003 2.11988 A20 1.56800 -0.00001 0.00000 -0.00041 -0.00041 1.56758 A21 1.75294 -0.00001 0.00000 0.00028 0.00028 1.75322 A22 2.07561 -0.00001 0.00000 0.00003 0.00003 2.07564 A23 2.11160 0.00000 0.00000 0.00068 0.00068 2.11228 A24 1.73660 0.00001 0.00000 0.00069 0.00069 1.73729 A25 2.10823 0.00000 0.00000 0.00060 0.00060 2.10883 A26 2.09376 0.00001 0.00000 -0.00001 -0.00001 2.09375 A27 2.21820 -0.00001 0.00000 -0.00033 -0.00033 2.21787 A28 2.00115 0.00000 0.00000 -0.00012 -0.00012 2.00103 A29 1.23580 -0.00001 0.00000 -0.00214 -0.00214 1.23367 A30 1.93463 -0.00001 0.00000 -0.00156 -0.00156 1.93307 A31 1.80477 0.00000 0.00000 0.00044 0.00044 1.80521 A32 1.58291 0.00001 0.00000 0.00114 0.00114 1.58405 A33 1.52785 0.00000 0.00000 -0.00024 -0.00024 1.52761 A34 0.74744 -0.00001 0.00000 0.00004 0.00004 0.74748 A35 1.42004 0.00000 0.00000 0.00041 0.00040 1.42044 A36 1.05273 0.00001 0.00000 0.00023 0.00023 1.05296 A37 1.90460 0.00000 0.00000 0.00051 0.00051 1.90512 A38 0.82502 -0.00001 0.00000 0.00011 0.00011 0.82513 A39 0.78304 0.00000 0.00000 -0.00003 -0.00003 0.78301 A40 1.72134 0.00000 0.00000 -0.00053 -0.00053 1.72081 A41 2.05274 0.00001 0.00000 0.00033 0.00033 2.05307 A42 1.30784 0.00000 0.00000 0.00012 0.00012 1.30797 A43 0.98724 0.00002 0.00000 0.00054 0.00054 0.98779 A44 1.57311 0.00001 0.00000 0.00121 0.00121 1.57431 A45 2.07944 -0.00001 0.00000 -0.00053 -0.00053 2.07891 A46 2.39742 0.00001 0.00000 -0.00117 -0.00117 2.39625 A47 1.71213 -0.00001 0.00000 0.00114 0.00114 1.71327 A48 2.09431 -0.00001 0.00000 -0.00026 -0.00026 2.09405 A49 2.08988 0.00000 0.00000 0.00023 0.00023 2.09011 A50 2.00983 0.00001 0.00000 0.00015 0.00015 2.00998 A51 0.82521 0.00001 0.00000 0.00013 0.00013 0.82534 A52 1.57498 -0.00001 0.00000 -0.00102 -0.00102 1.57396 A53 2.07911 0.00000 0.00000 0.00026 0.00026 2.07937 A54 1.90498 0.00000 0.00000 -0.00040 -0.00040 1.90458 A55 1.30884 -0.00001 0.00000 -0.00044 -0.00044 1.30841 A56 2.05512 0.00000 0.00000 -0.00213 -0.00213 2.05299 A57 2.09014 -0.00001 0.00000 0.00010 0.00010 2.09024 A58 2.09345 0.00002 0.00000 0.00062 0.00062 2.09406 A59 2.00990 -0.00001 0.00000 0.00017 0.00017 2.01007 D1 2.79280 0.00000 0.00000 0.00127 0.00127 2.79407 D2 -0.58294 0.00000 0.00000 0.00062 0.00062 -0.58231 D3 0.09222 0.00000 0.00000 0.00021 0.00020 0.09242 D4 2.99967 0.00000 0.00000 -0.00044 -0.00045 2.99922 D5 -1.95334 0.00001 0.00000 0.00329 0.00329 -1.95004 D6 0.95411 0.00000 0.00000 0.00264 0.00264 0.95676 D7 2.81391 -0.00001 0.00000 -0.00033 -0.00033 2.81357 D8 -3.06115 0.00000 0.00000 -0.00223 -0.00223 -3.06338 D9 -2.90802 0.00000 0.00000 -0.00110 -0.00110 -2.90912 D10 0.00049 -0.00001 0.00000 -0.00074 -0.00074 -0.00025 D11 -0.71471 0.00000 0.00000 -0.00053 -0.00053 -0.71524 D12 -1.04338 0.00001 0.00000 -0.00008 -0.00008 -1.04346 D13 0.00092 -0.00001 0.00000 -0.00182 -0.00182 -0.00090 D14 2.90943 -0.00002 0.00000 -0.00145 -0.00145 2.90797 D15 2.19422 -0.00001 0.00000 -0.00124 -0.00124 2.19298 D16 1.86556 0.00000 0.00000 -0.00079 -0.00079 1.86477 D17 -2.19401 0.00000 0.00000 0.00007 0.00007 -2.19394 D18 0.71449 -0.00001 0.00000 0.00043 0.00043 0.71493 D19 -0.00071 0.00000 0.00000 0.00064 0.00064 -0.00006 D20 -0.32937 0.00001 0.00000 0.00109 0.00109 -0.32828 D21 -1.86644 0.00001 0.00000 0.00070 0.00070 -1.86574 D22 1.04207 0.00001 0.00000 0.00106 0.00106 1.04313 D23 0.32687 0.00001 0.00000 0.00127 0.00127 0.32814 D24 -0.00180 0.00002 0.00000 0.00172 0.00172 -0.00008 D25 2.35623 0.00000 0.00000 0.00086 0.00086 2.35710 D26 -2.93414 -0.00001 0.00000 0.00044 0.00044 -2.93370 D27 -2.15273 -0.00001 0.00000 -0.00102 -0.00102 -2.15375 D28 1.95404 -0.00001 0.00000 -0.00191 -0.00191 1.95213 D29 -1.77277 0.00001 0.00000 0.00056 0.00056 -1.77221 D30 -0.77996 0.00000 0.00000 0.00013 0.00013 -0.77982 D31 0.00145 0.00000 0.00000 -0.00132 -0.00132 0.00013 D32 -2.17497 0.00000 0.00000 -0.00221 -0.00221 -2.17718 D33 -1.03303 0.00002 0.00000 0.00186 0.00186 -1.03117 D34 0.58282 0.00000 0.00000 -0.00118 -0.00118 0.58164 D35 -3.00018 0.00001 0.00000 0.00002 0.00002 -3.00016 D36 -0.95878 0.00002 0.00000 0.00151 0.00151 -0.95726 D37 -2.79333 0.00000 0.00000 -0.00081 -0.00081 -2.79414 D38 -0.09314 0.00000 0.00000 0.00039 0.00039 -0.09276 D39 1.94826 0.00001 0.00000 0.00188 0.00188 1.95015 D40 1.77148 0.00000 0.00000 0.00031 0.00031 1.77179 D41 0.00145 0.00000 0.00000 -0.00132 -0.00132 0.00013 D42 2.17933 -0.00001 0.00000 -0.00180 -0.00180 2.17754 D43 -2.35746 0.00000 0.00000 0.00036 0.00036 -2.35710 D44 2.15569 0.00000 0.00000 -0.00127 -0.00127 2.15442 D45 -1.94961 -0.00001 0.00000 -0.00174 -0.00174 -1.95135 D46 -1.32912 0.00001 0.00000 0.00138 0.00138 -1.32774 D47 2.23190 0.00000 0.00000 0.00023 0.00023 2.23214 D48 0.80732 0.00000 0.00000 -0.00006 -0.00006 0.80726 D49 0.53653 0.00001 0.00000 0.00137 0.00137 0.53790 D50 3.06583 0.00000 0.00000 -0.00190 -0.00190 3.06394 D51 -1.93954 0.00002 0.00000 0.00154 0.00154 -1.93800 D52 1.66438 -0.00002 0.00000 -0.00026 -0.00026 1.66412 D53 2.14578 -0.00002 0.00000 -0.00075 -0.00075 2.14503 D54 1.08620 0.00000 0.00000 -0.00048 -0.00048 1.08572 D55 0.69646 -0.00002 0.00000 -0.00267 -0.00266 0.69380 D56 -3.10778 -0.00001 0.00000 -0.00201 -0.00201 -3.10979 D57 0.37396 -0.00001 0.00000 0.00170 0.00170 0.37565 D58 -0.00263 -0.00001 0.00000 0.00245 0.00245 -0.00018 D59 -1.79488 -0.00001 0.00000 0.00205 0.00206 -1.79282 D60 1.81023 -0.00001 0.00000 -0.00014 -0.00015 1.81008 D61 0.81416 -0.00001 0.00000 0.00108 0.00108 0.81525 D62 0.43758 -0.00001 0.00000 0.00183 0.00183 0.43941 D63 -1.35467 0.00000 0.00000 0.00144 0.00144 -1.35323 D64 2.25044 -0.00001 0.00000 -0.00076 -0.00076 2.24967 D65 -0.00072 0.00000 0.00000 0.00065 0.00065 -0.00007 D66 -0.37731 0.00000 0.00000 0.00140 0.00140 -0.37590 D67 -2.16955 0.00000 0.00000 0.00101 0.00101 -2.16854 D68 1.43555 0.00000 0.00000 -0.00119 -0.00119 1.43436 D69 -1.43672 0.00000 0.00000 0.00127 0.00127 -1.43545 D70 -1.81331 -0.00001 0.00000 0.00202 0.00202 -1.81129 D71 2.67763 0.00000 0.00000 0.00163 0.00163 2.67926 D72 -0.00045 -0.00001 0.00000 -0.00057 -0.00057 -0.00102 D73 2.16712 0.00000 0.00000 0.00094 0.00094 2.16805 D74 1.79053 -0.00001 0.00000 0.00169 0.00169 1.79221 D75 -0.00172 0.00000 0.00000 0.00129 0.00129 -0.00043 D76 -2.67980 -0.00001 0.00000 -0.00091 -0.00091 -2.68070 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004750 0.001800 NO RMS Displacement 0.000985 0.001200 YES Predicted change in Energy=-6.141719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937112 -1.023727 0.562413 2 1 0 -2.567010 -1.998608 0.319308 3 1 0 -4.002160 -0.968005 0.691501 4 6 0 -2.228692 0.099725 0.226721 5 1 0 -2.741503 1.042823 0.181165 6 6 0 -0.833989 0.104685 0.215004 7 1 0 -0.328735 1.051348 0.160048 8 6 0 -0.112222 -1.013838 0.539033 9 1 0 -0.479737 -1.991515 0.302961 10 1 0 0.954525 -0.950720 0.649367 11 6 0 -2.193496 -1.423185 2.604995 12 6 0 -0.817663 -1.418176 2.593591 13 1 0 -2.728442 -0.583559 2.999610 14 1 0 -2.722742 -2.356935 2.635286 15 1 0 -0.281058 -2.348002 2.615443 16 1 0 -0.282498 -0.574457 2.978385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070733 0.000000 3 H 1.074289 1.805637 0.000000 4 C 1.369924 2.127447 2.121616 0.000000 5 H 2.110508 3.049563 2.427577 1.074470 0.000000 6 C 2.411873 2.727285 3.378612 1.394761 2.125995 7 H 3.357300 3.786485 4.225432 2.125998 2.412875 8 C 2.825005 2.654061 3.893195 2.411847 3.357237 9 H 2.653794 2.087349 3.688631 2.727259 3.786506 10 H 3.893293 3.688932 4.956894 3.378599 4.225405 11 C 2.210129 2.386418 2.672062 2.824301 3.500923 12 C 2.961982 2.927368 3.736526 3.145965 3.946831 13 H 2.485402 3.035201 2.664118 2.899231 3.254063 14 H 2.473904 2.348703 2.710044 3.475694 4.193020 15 H 3.608775 3.258818 4.410504 3.935814 4.845327 16 H 3.617421 3.783899 4.384131 3.437127 4.060387 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 C 1.370050 2.110805 0.000000 9 H 2.127743 3.049958 1.070818 0.000000 10 H 2.121635 2.427852 1.074293 1.805647 0.000000 11 C 3.145585 3.946950 2.960991 2.925633 3.736006 12 C 2.824367 3.501390 2.209603 2.385351 2.671923 13 H 3.437537 4.061358 3.617207 3.782979 4.384369 14 H 3.935064 4.845045 3.607355 3.256431 4.409491 15 H 3.476135 4.193664 2.473859 2.348219 2.710077 16 H 2.898560 3.253982 2.484449 3.033950 2.663855 11 12 13 14 15 11 C 0.000000 12 C 1.375890 0.000000 13 H 1.070916 2.124268 0.000000 14 H 1.073736 2.124226 1.810422 0.000000 15 H 2.124339 1.073778 3.041469 2.441782 0.000000 16 H 2.124070 1.070667 2.446053 3.041338 1.810301 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 -0.429923 1.412204 0.494075 2 1 0 -0.125655 1.043949 1.452343 3 1 0 -0.359640 2.478171 0.380623 4 6 0 -1.294594 0.695947 -0.290788 5 1 0 -1.830115 1.204333 -1.071330 6 6 0 -1.292968 -0.698813 -0.290713 7 1 0 -1.827995 -1.208541 -1.070710 8 6 0 -0.426246 -1.412798 0.494178 9 1 0 -0.122034 -1.043397 1.452119 10 1 0 -0.354099 -2.478720 0.381440 11 6 0 1.529052 0.689444 -0.230291 12 6 0 1.530728 -0.686445 -0.230397 13 1 0 1.422888 1.224524 -1.151855 14 1 0 2.036055 1.222878 0.551568 15 1 0 2.039345 -1.218902 0.551138 16 1 0 1.424953 -1.221528 -1.151715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449166 3.6235295 2.3542917 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5429850162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603208382 A.U. after 10 cycles Convg = 0.2195D-08 -V/T = 2.0018 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 -0.000001389 0.000053139 -0.000028975 2 1 0.000015822 -0.000054042 0.000043712 3 1 0.000002573 0.000010145 -0.000018602 4 6 0.000163017 0.000019127 0.000037783 5 1 0.000026755 0.000016534 -0.000012460 6 6 -0.000151937 -0.000130873 -0.000017094 7 1 -0.000007060 -0.000001902 0.000022905 8 6 -0.000019173 0.000084727 -0.000119590 9 1 0.000009343 0.000033135 0.000005918 10 1 -0.000001493 0.000005195 0.000008423 11 6 0.000073934 0.000019420 0.000116639 12 6 -0.000174625 -0.000056417 -0.000004950 13 1 0.000046973 -0.000053995 -0.000075846 14 1 -0.000006640 -0.000021085 0.000008739 15 1 -0.000012771 0.000008743 -0.000028126 16 1 0.000036671 0.000068150 0.000061523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174625 RMS 0.000060958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000180915 RMS 0.000022865 Search for a saddle point. Step number 15 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05037 0.00000 0.00555 0.00719 0.00809 Eigenvalues --- 0.01103 0.01196 0.01324 0.01465 0.01572 Eigenvalues --- 0.01834 0.01882 0.02003 0.02155 0.02429 Eigenvalues --- 0.02676 0.02982 0.03120 0.03383 0.04145 Eigenvalues --- 0.04738 0.05918 0.06238 0.06615 0.07127 Eigenvalues --- 0.07695 0.10034 0.11162 0.23255 0.24633 Eigenvalues --- 0.25735 0.27555 0.28586 0.29099 0.30480 Eigenvalues --- 0.38442 0.39790 0.40502 0.40643 0.41046 Eigenvalues --- 0.41350 0.52298 Eigenvectors required to have negative eigenvalues: R18 R4 D76 D2 D71 1 0.35948 0.35928 -0.19680 0.18629 0.18391 R6 R19 D34 R5 D1 1 0.18098 0.17419 -0.16402 0.16181 0.15923 RFO step: Lambda0=1.061369473D-07 Lambda=-1.27592589D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.05043159 RMS(Int)= 0.00290101 Iteration 2 RMS(Cart)= 0.00203720 RMS(Int)= 0.00151571 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00151571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00151571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02339 0.00003 0.00000 0.00121 0.00295 2.02634 R2 2.03011 0.00000 0.00000 0.00025 0.00025 2.03036 R3 2.58878 0.00000 0.00000 0.00266 0.00398 2.59276 R4 4.17654 0.00000 0.00000 -0.00873 -0.01085 4.16569 R5 4.69673 -0.00002 0.00000 0.02645 0.02830 4.72503 R6 4.67500 0.00002 0.00000 -0.07849 -0.07769 4.59731 R7 4.50968 -0.00001 0.00000 -0.04563 -0.04656 4.46312 R8 2.03045 0.00000 0.00000 0.00025 0.00025 2.03070 R9 2.63572 -0.00018 0.00000 0.02009 0.02039 2.65610 R10 5.33716 0.00001 0.00000 -0.03246 -0.03489 5.30227 R11 5.47875 0.00000 0.00000 -0.09750 -0.09606 5.38270 R12 2.03044 -0.00001 0.00000 -0.00035 -0.00035 2.03009 R13 2.58902 -0.00008 0.00000 -0.01424 -0.01237 2.57665 R14 5.33728 -0.00002 0.00000 0.04828 0.04560 5.38288 R15 5.47748 -0.00001 0.00000 0.09218 0.09208 5.56957 R16 2.02355 -0.00002 0.00000 -0.00496 -0.00387 2.01968 R17 2.03012 0.00000 0.00000 -0.00018 -0.00018 2.02994 R18 4.17554 0.00003 0.00000 0.03154 0.03050 4.20605 R19 4.67492 0.00001 0.00000 0.05547 0.05719 4.73211 R20 4.69493 0.00004 0.00000 -0.03121 -0.02982 4.66510 R21 5.52865 -0.00002 0.00000 0.09738 0.09352 5.62217 R22 4.50766 0.00001 0.00000 -0.01582 -0.01527 4.49239 R23 2.60005 -0.00011 0.00000 -0.01200 -0.00930 2.59076 R24 2.02374 -0.00007 0.00000 -0.00716 -0.00630 2.01743 R25 2.02907 0.00001 0.00000 -0.00305 -0.00236 2.02671 R26 2.02915 -0.00002 0.00000 -0.00202 -0.00086 2.02828 R27 2.02327 0.00006 0.00000 0.00162 0.00279 2.02606 A1 2.00114 -0.00001 0.00000 -0.00295 -0.00401 1.99713 A2 2.10864 0.00002 0.00000 0.01138 0.01226 2.12090 A3 1.93357 -0.00003 0.00000 -0.01437 -0.01687 1.91670 A4 1.23409 -0.00002 0.00000 0.01304 0.01500 1.24910 A5 2.09391 0.00000 0.00000 -0.00384 -0.00350 2.09042 A6 1.80481 0.00000 0.00000 0.02392 0.02405 1.82886 A7 1.52700 0.00001 0.00000 0.06250 0.06377 1.59078 A8 1.58397 0.00001 0.00000 -0.02208 -0.02131 1.56266 A9 2.21738 0.00001 0.00000 0.00161 -0.00217 2.21521 A10 0.74737 -0.00001 0.00000 0.00329 0.00318 0.75055 A11 2.07533 0.00001 0.00000 0.00051 0.00008 2.07541 A12 2.12008 0.00001 0.00000 0.00537 0.00510 2.12518 A13 2.06436 -0.00002 0.00000 -0.00138 -0.00112 2.06325 A14 2.11173 0.00000 0.00000 0.01789 0.01791 2.12965 A15 1.73670 0.00002 0.00000 0.01595 0.01824 1.75494 A16 1.56733 0.00001 0.00000 -0.00375 -0.00473 1.56260 A17 1.75304 0.00000 0.00000 -0.03857 -0.04171 1.71134 A18 2.06438 -0.00001 0.00000 0.00291 0.00322 2.06760 A19 2.11988 0.00002 0.00000 -0.00025 -0.00112 2.11876 A20 1.56758 0.00000 0.00000 -0.00225 -0.00410 1.56349 A21 1.75322 0.00001 0.00000 0.03035 0.02705 1.78027 A22 2.07564 -0.00001 0.00000 0.00020 0.00045 2.07608 A23 2.11228 0.00000 0.00000 0.01995 0.02014 2.13242 A24 1.73729 -0.00002 0.00000 0.02335 0.02484 1.76213 A25 2.10883 0.00000 0.00000 -0.00958 -0.00796 2.10087 A26 2.09375 0.00000 0.00000 0.00792 0.00805 2.10181 A27 2.21787 -0.00001 0.00000 0.00044 -0.00458 2.21329 A28 2.00103 0.00000 0.00000 0.00852 0.00677 2.00780 A29 1.23367 0.00000 0.00000 -0.05650 -0.05468 1.17899 A30 1.93307 0.00001 0.00000 -0.02847 -0.03040 1.90267 A31 1.80521 0.00000 0.00000 -0.01176 -0.01117 1.79404 A32 1.58405 0.00001 0.00000 0.03389 0.03509 1.61914 A33 1.52761 -0.00001 0.00000 -0.04767 -0.04636 1.48125 A34 0.74748 0.00000 0.00000 0.00040 0.00021 0.74769 A35 1.42044 0.00000 0.00000 -0.02565 -0.02723 1.39322 A36 1.05296 -0.00003 0.00000 -0.01294 -0.01122 1.04174 A37 1.90512 -0.00002 0.00000 -0.00295 -0.00733 1.89779 A38 0.82513 0.00001 0.00000 0.01015 0.01143 0.83655 A39 0.78301 -0.00002 0.00000 -0.00930 -0.00714 0.77587 A40 1.72081 -0.00001 0.00000 -0.04964 -0.05249 1.66831 A41 2.05307 0.00001 0.00000 0.03686 0.03690 2.08997 A42 1.30797 -0.00001 0.00000 -0.00149 0.00136 1.30933 A43 0.98779 -0.00003 0.00000 -0.01229 -0.01096 0.97683 A44 1.57431 -0.00003 0.00000 0.03482 0.03271 1.60703 A45 2.07891 0.00000 0.00000 -0.02537 -0.02641 2.05250 A46 2.39625 -0.00002 0.00000 -0.07474 -0.07623 2.32001 A47 1.71327 0.00001 0.00000 0.07655 0.07654 1.78981 A48 2.09405 -0.00001 0.00000 -0.00039 -0.00112 2.09293 A49 2.09011 0.00001 0.00000 0.00522 0.00567 2.09578 A50 2.00998 0.00000 0.00000 0.00418 0.00469 2.01467 A51 0.82534 -0.00002 0.00000 -0.01173 -0.01049 0.81485 A52 1.57396 0.00001 0.00000 -0.02881 -0.03004 1.54392 A53 2.07937 -0.00002 0.00000 -0.00242 -0.00409 2.07528 A54 1.90458 0.00001 0.00000 0.01055 0.00648 1.91106 A55 1.30841 0.00000 0.00000 -0.02489 -0.02255 1.28585 A56 2.05299 -0.00002 0.00000 -0.04463 -0.04572 2.00727 A57 2.09024 0.00001 0.00000 -0.00032 0.00055 2.09079 A58 2.09406 0.00000 0.00000 -0.00557 -0.00522 2.08884 A59 2.01007 0.00000 0.00000 0.00966 0.00905 2.01912 D1 2.79407 0.00001 0.00000 0.00363 0.00366 2.79773 D2 -0.58231 0.00001 0.00000 0.02565 0.02458 -0.55774 D3 0.09242 0.00001 0.00000 -0.00767 -0.00802 0.08440 D4 2.99922 0.00001 0.00000 0.01434 0.01290 3.01212 D5 -1.95004 0.00000 0.00000 0.03090 0.03225 -1.91779 D6 0.95676 0.00000 0.00000 0.05292 0.05318 1.00993 D7 2.81357 0.00002 0.00000 0.00344 0.00381 2.81739 D8 -3.06338 0.00002 0.00000 -0.11879 -0.11839 3.10141 D9 -2.90912 0.00001 0.00000 0.02719 0.02848 -2.88064 D10 -0.00025 0.00000 0.00000 0.04134 0.04146 0.04121 D11 -0.71524 0.00000 0.00000 0.05073 0.05121 -0.66403 D12 -1.04346 -0.00001 0.00000 0.07478 0.07671 -0.96675 D13 -0.00090 0.00001 0.00000 0.04931 0.04941 0.04851 D14 2.90797 0.00001 0.00000 0.06346 0.06239 2.97037 D15 2.19298 0.00001 0.00000 0.07285 0.07214 2.26512 D16 1.86477 -0.00001 0.00000 0.09690 0.09764 1.96241 D17 -2.19394 0.00001 0.00000 0.03087 0.03149 -2.16245 D18 0.71493 0.00001 0.00000 0.04502 0.04448 0.75940 D19 -0.00006 0.00000 0.00000 0.05441 0.05422 0.05416 D20 -0.32828 -0.00001 0.00000 0.07846 0.07973 -0.24856 D21 -1.86574 0.00000 0.00000 0.05466 0.05364 -1.81210 D22 1.04313 -0.00001 0.00000 0.06881 0.06663 1.10976 D23 0.32814 -0.00001 0.00000 0.07820 0.07638 0.40451 D24 -0.00008 -0.00002 0.00000 0.10225 0.10188 0.10180 D25 2.35710 0.00001 0.00000 -0.01145 -0.01234 2.34475 D26 -2.93370 0.00000 0.00000 -0.01784 -0.01722 -2.95092 D27 -2.15375 0.00001 0.00000 -0.11432 -0.11521 -2.26895 D28 1.95213 0.00001 0.00000 -0.13441 -0.13342 1.81871 D29 -1.77221 0.00000 0.00000 -0.00882 -0.01005 -1.78226 D30 -0.77982 -0.00001 0.00000 -0.01521 -0.01493 -0.79475 D31 0.00013 0.00000 0.00000 -0.11169 -0.11291 -0.11278 D32 -2.17718 0.00000 0.00000 -0.13178 -0.13113 -2.30831 D33 -1.03117 -0.00001 0.00000 0.08682 0.08786 -0.94330 D34 0.58164 0.00000 0.00000 -0.00952 -0.00786 0.57378 D35 -3.00016 0.00000 0.00000 0.01060 0.01220 -2.98796 D36 -0.95726 0.00001 0.00000 0.07514 0.07474 -0.88252 D37 -2.79414 0.00000 0.00000 0.00506 0.00555 -2.78859 D38 -0.09276 0.00000 0.00000 0.02518 0.02561 -0.06715 D39 1.95015 0.00001 0.00000 0.08973 0.08815 2.03829 D40 1.77179 0.00002 0.00000 -0.00478 -0.00333 1.76846 D41 0.00013 0.00000 0.00000 -0.11169 -0.11118 -0.11105 D42 2.17754 0.00001 0.00000 -0.13264 -0.13190 2.04564 D43 -2.35710 0.00000 0.00000 0.00504 0.00579 -2.35131 D44 2.15442 -0.00001 0.00000 -0.10187 -0.10206 2.05236 D45 -1.95135 0.00000 0.00000 -0.12282 -0.12278 -2.07414 D46 -1.32774 -0.00001 0.00000 0.00580 0.00548 -1.32226 D47 2.23214 -0.00001 0.00000 -0.01348 -0.01412 2.21802 D48 0.80726 -0.00002 0.00000 -0.02070 -0.02433 0.78292 D49 0.53790 -0.00001 0.00000 0.05375 0.05271 0.59061 D50 3.06394 -0.00001 0.00000 -0.11973 -0.12061 2.94333 D51 -1.93800 0.00001 0.00000 0.09409 0.09459 -1.84341 D52 1.66412 -0.00002 0.00000 0.03913 0.03891 1.70303 D53 2.14503 0.00002 0.00000 0.05395 0.05418 2.19922 D54 1.08572 -0.00002 0.00000 0.02804 0.02761 1.11333 D55 0.69380 -0.00001 0.00000 -0.08888 -0.08490 0.60890 D56 -3.10979 -0.00002 0.00000 -0.05206 -0.05317 3.12023 D57 0.37565 -0.00001 0.00000 0.09767 0.09656 0.47222 D58 -0.00018 0.00001 0.00000 0.14687 0.14720 0.14701 D59 -1.79282 0.00000 0.00000 0.12073 0.12169 -1.67113 D60 1.81008 0.00000 0.00000 0.10903 0.10853 1.91862 D61 0.81525 0.00000 0.00000 0.07945 0.07676 0.89200 D62 0.43941 0.00002 0.00000 0.12865 0.12739 0.56680 D63 -1.35323 0.00001 0.00000 0.10251 0.10188 -1.25135 D64 2.24967 0.00001 0.00000 0.09081 0.08873 2.33840 D65 -0.00007 0.00000 0.00000 0.05516 0.05564 0.05558 D66 -0.37590 0.00001 0.00000 0.10436 0.10628 -0.26963 D67 -2.16854 0.00001 0.00000 0.07822 0.08077 -2.08777 D68 1.43436 0.00001 0.00000 0.06652 0.06761 1.50198 D69 -1.43545 0.00001 0.00000 0.07357 0.07323 -1.36222 D70 -1.81129 0.00002 0.00000 0.12277 0.12386 -1.68743 D71 2.67926 0.00002 0.00000 0.09664 0.09835 2.77761 D72 -0.00102 0.00001 0.00000 0.08493 0.08520 0.08418 D73 2.16805 -0.00001 0.00000 0.05048 0.04878 2.21683 D74 1.79221 0.00001 0.00000 0.09968 0.09941 1.89163 D75 -0.00043 0.00000 0.00000 0.07354 0.07391 0.07348 D76 -2.68070 0.00000 0.00000 0.06184 0.06075 -2.61995 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.224184 0.001800 NO RMS Displacement 0.050485 0.001200 NO Predicted change in Energy=-2.600328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931923 -1.056754 0.567610 2 1 0 -2.532651 -2.033602 0.377447 3 1 0 -4.001469 -1.025112 0.664803 4 6 0 -2.245616 0.078982 0.218964 5 1 0 -2.784947 1.003679 0.125002 6 6 0 -0.840923 0.127020 0.228797 7 1 0 -0.361145 1.087341 0.187903 8 6 0 -0.094812 -0.970795 0.540665 9 1 0 -0.439319 -1.949213 0.283219 10 1 0 0.966647 -0.885002 0.681538 11 6 0 -2.189730 -1.373408 2.618999 12 6 0 -0.823316 -1.478602 2.581584 13 1 0 -2.645122 -0.479232 2.983412 14 1 0 -2.795374 -2.256444 2.679620 15 1 0 -0.363864 -2.447915 2.544750 16 1 0 -0.218970 -0.693090 2.990518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072292 0.000000 3 H 1.074418 1.804730 0.000000 4 C 1.372031 2.137877 2.121512 0.000000 5 H 2.112555 3.058179 2.426377 1.074603 0.000000 6 C 2.426602 2.748150 3.392132 1.405549 2.135072 7 H 3.369009 3.806790 4.235782 2.137518 2.426060 8 C 2.838541 2.664444 3.909006 2.414846 3.362759 9 H 2.662787 2.097150 3.699794 2.716692 3.774463 10 H 3.904014 3.695516 4.970119 3.385539 4.236898 11 C 2.204386 2.361780 2.687487 2.805838 3.496405 12 C 2.946230 2.843953 3.739031 3.167172 4.005560 13 H 2.500377 3.036406 2.741096 2.848400 3.223210 14 H 2.432794 2.327806 2.651476 3.436754 4.141809 15 H 3.526945 3.093944 4.334828 3.916054 4.861103 16 H 3.655524 3.738747 4.452694 3.519219 4.204099 6 7 8 9 10 6 C 0.000000 7 H 1.074279 0.000000 8 C 1.363503 2.105065 0.000000 9 H 2.115417 3.039056 1.068769 0.000000 10 H 2.120488 2.428342 1.074197 1.807745 0.000000 11 C 3.127879 3.912702 2.978297 2.975123 3.735641 12 C 2.848497 3.539403 2.225743 2.377269 2.677032 13 H 3.348220 3.935172 3.565491 3.783841 4.302110 14 H 3.937933 4.828564 3.677099 3.374629 4.475041 15 H 3.495928 4.248856 2.504122 2.317092 2.772096 16 H 2.947288 3.323372 2.468667 2.992636 2.602674 11 12 13 14 15 11 C 0.000000 12 C 1.370969 0.000000 13 H 1.067580 2.116408 0.000000 14 H 1.072489 2.122184 1.809239 0.000000 15 H 2.119874 1.073322 3.045041 2.442763 0.000000 16 H 2.117724 1.072143 2.435569 3.029620 1.816347 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 -0.402994 1.411021 0.514259 2 1 0 -0.049593 1.018230 1.447337 3 1 0 -0.344409 2.480663 0.431747 4 6 0 -1.290773 0.715070 -0.266746 5 1 0 -1.859683 1.247227 -1.006963 6 6 0 -1.297678 -0.689892 -0.306780 7 1 0 -1.832900 -1.176870 -1.100799 8 6 0 -0.450981 -1.426728 0.467375 9 1 0 -0.159290 -1.076006 1.433904 10 1 0 -0.368563 -2.488251 0.324979 11 6 0 1.514742 0.678910 -0.289247 12 6 0 1.547731 -0.686826 -0.174208 13 1 0 1.352656 1.129082 -1.243606 14 1 0 2.025322 1.291256 0.428090 15 1 0 2.028135 -1.139270 0.672270 16 1 0 1.488041 -1.295388 -1.054879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4303194 3.6226859 2.3472308 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4110045817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602528619 A.U. after 14 cycles Convg = 0.8248D-08 -V/T = 2.0018 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 0.002844576 0.003447466 -0.004732694 2 1 -0.000016819 0.001902660 -0.000841637 3 1 -0.000021825 0.000239367 0.000665565 4 6 0.004079799 -0.002913321 -0.001023491 5 1 0.000152960 -0.000047579 0.001618809 6 6 -0.006949053 0.000747588 -0.000916646 7 1 -0.000924354 0.000561661 -0.000001099 8 6 0.001043356 -0.001098243 -0.001274742 9 1 0.000137433 -0.001792183 0.000020987 10 1 -0.000173770 -0.000041169 -0.000556558 11 6 0.001162267 -0.003312336 0.001627179 12 6 -0.000274411 0.002320220 0.004593136 13 1 -0.001308470 0.001497840 0.001699417 14 1 -0.000630131 -0.000511989 -0.000256508 15 1 0.000522505 -0.000017979 0.000882470 16 1 0.000355938 -0.000982003 -0.001504186 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949053 RMS 0.001978433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005664057 RMS 0.000721116 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05037 0.00158 0.00554 0.00731 0.00830 Eigenvalues --- 0.01106 0.01197 0.01328 0.01465 0.01577 Eigenvalues --- 0.01834 0.01880 0.02004 0.02164 0.02435 Eigenvalues --- 0.02676 0.02978 0.03123 0.03400 0.04146 Eigenvalues --- 0.04744 0.05929 0.06239 0.06589 0.07149 Eigenvalues --- 0.07748 0.10072 0.11172 0.23149 0.24799 Eigenvalues --- 0.25676 0.27410 0.28588 0.29242 0.30476 Eigenvalues --- 0.38153 0.39940 0.40503 0.40643 0.41016 Eigenvalues --- 0.41468 0.52087 Eigenvectors required to have negative eigenvalues: R18 R4 D71 D76 D2 1 0.36199 0.35688 0.19327 -0.19145 0.18948 R19 R6 R5 D34 D1 1 0.17978 0.17436 0.16353 -0.16294 0.16000 RFO step: Lambda0=1.046303574D-04 Lambda=-1.11654124D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03056001 RMS(Int)= 0.00103826 Iteration 2 RMS(Cart)= 0.00073981 RMS(Int)= 0.00052896 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00052896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02634 -0.00060 0.00000 -0.00396 -0.00337 2.02296 R2 2.03036 0.00009 0.00000 -0.00014 -0.00014 2.03022 R3 2.59276 -0.00336 0.00000 -0.00437 -0.00402 2.58874 R4 4.16569 0.00074 0.00000 -0.00197 -0.00272 4.16297 R5 4.72503 0.00084 0.00000 -0.01372 -0.01300 4.71203 R6 4.59731 0.00141 0.00000 0.04207 0.04233 4.63964 R7 4.46312 0.00045 0.00000 0.04156 0.04122 4.50433 R8 2.03070 -0.00026 0.00000 -0.00025 -0.00025 2.03045 R9 2.65610 -0.00566 0.00000 -0.02293 -0.02279 2.63331 R10 5.30227 -0.00030 0.00000 0.01607 0.01524 5.31750 R11 5.38270 0.00022 0.00000 0.06162 0.06214 5.44484 R12 2.03009 0.00009 0.00000 0.00032 0.00032 2.03041 R13 2.57665 0.00181 0.00000 0.01190 0.01263 2.58928 R14 5.38288 0.00065 0.00000 -0.02459 -0.02546 5.35742 R15 5.56957 0.00094 0.00000 -0.04677 -0.04693 5.52264 R16 2.01968 0.00032 0.00000 0.00403 0.00434 2.02402 R17 2.02994 -0.00025 0.00000 0.00003 0.00003 2.02996 R18 4.20605 0.00032 0.00000 -0.02225 -0.02250 4.18355 R19 4.73211 0.00008 0.00000 -0.03334 -0.03263 4.69948 R20 4.66510 -0.00007 0.00000 0.01458 0.01500 4.68010 R21 5.62217 -0.00030 0.00000 -0.05173 -0.05321 5.56896 R22 4.49239 0.00096 0.00000 0.00948 0.00980 4.50219 R23 2.59076 0.00001 0.00000 0.00826 0.00912 2.59988 R24 2.01743 0.00140 0.00000 0.00567 0.00595 2.02338 R25 2.02671 0.00004 0.00000 0.00187 0.00211 2.02882 R26 2.02828 0.00032 0.00000 0.00060 0.00093 2.02922 R27 2.02606 -0.00116 0.00000 -0.00395 -0.00360 2.02246 A1 1.99713 0.00009 0.00000 0.00427 0.00395 2.00108 A2 2.12090 0.00018 0.00000 -0.01274 -0.01258 2.10832 A3 1.91670 0.00024 0.00000 0.02356 0.02291 1.93961 A4 1.24910 0.00000 0.00000 0.00294 0.00364 1.25273 A5 2.09042 -0.00030 0.00000 0.00306 0.00319 2.09361 A6 1.82886 -0.00052 0.00000 -0.02188 -0.02188 1.80699 A7 1.59078 -0.00077 0.00000 -0.04562 -0.04524 1.54554 A8 1.56266 -0.00032 0.00000 0.00416 0.00445 1.56711 A9 2.21521 0.00046 0.00000 0.00580 0.00457 2.21978 A10 0.75055 0.00005 0.00000 -0.00177 -0.00184 0.74871 A11 2.07541 -0.00019 0.00000 -0.00164 -0.00183 2.07358 A12 2.12518 0.00046 0.00000 -0.00460 -0.00476 2.12043 A13 2.06325 -0.00027 0.00000 0.00234 0.00240 2.06565 A14 2.12965 -0.00048 0.00000 -0.02091 -0.02088 2.10877 A15 1.75494 -0.00076 0.00000 -0.02287 -0.02197 1.73297 A16 1.56260 0.00048 0.00000 0.00538 0.00504 1.56763 A17 1.71134 0.00058 0.00000 0.02851 0.02741 1.73875 A18 2.06760 -0.00066 0.00000 -0.00442 -0.00425 2.06335 A19 2.11876 0.00055 0.00000 0.00213 0.00177 2.12053 A20 1.56349 0.00058 0.00000 0.00443 0.00370 1.56719 A21 1.78027 0.00055 0.00000 -0.01278 -0.01392 1.76634 A22 2.07608 0.00016 0.00000 0.00036 0.00040 2.07649 A23 2.13242 -0.00008 0.00000 -0.01253 -0.01246 2.11996 A24 1.76213 0.00021 0.00000 -0.01531 -0.01488 1.74725 A25 2.10087 -0.00040 0.00000 0.00720 0.00767 2.10854 A26 2.10181 0.00028 0.00000 -0.00845 -0.00834 2.09346 A27 2.21329 -0.00034 0.00000 0.00604 0.00432 2.21761 A28 2.00780 0.00011 0.00000 -0.00563 -0.00630 2.00149 A29 1.17899 0.00033 0.00000 0.03135 0.03193 1.21091 A30 1.90267 -0.00001 0.00000 0.01984 0.01938 1.92205 A31 1.79404 0.00009 0.00000 0.01085 0.01108 1.80512 A32 1.61914 0.00001 0.00000 -0.01576 -0.01531 1.60383 A33 1.48125 0.00011 0.00000 0.02880 0.02919 1.51044 A34 0.74769 -0.00032 0.00000 -0.00103 -0.00112 0.74657 A35 1.39322 -0.00031 0.00000 0.01304 0.01253 1.40575 A36 1.04174 -0.00067 0.00000 0.00657 0.00716 1.04890 A37 1.89779 -0.00046 0.00000 0.00734 0.00570 1.90349 A38 0.83655 -0.00075 0.00000 -0.00919 -0.00879 0.82776 A39 0.77587 -0.00071 0.00000 0.00161 0.00253 0.77840 A40 1.66831 -0.00012 0.00000 0.03211 0.03101 1.69932 A41 2.08997 -0.00049 0.00000 -0.01631 -0.01626 2.07371 A42 1.30933 0.00040 0.00000 0.00284 0.00383 1.31316 A43 0.97683 -0.00025 0.00000 0.00816 0.00862 0.98545 A44 1.60703 -0.00010 0.00000 -0.01735 -0.01818 1.58885 A45 2.05250 -0.00034 0.00000 0.01912 0.01880 2.07131 A46 2.32001 0.00014 0.00000 0.05267 0.05231 2.37232 A47 1.78981 -0.00046 0.00000 -0.04451 -0.04452 1.74530 A48 2.09293 0.00004 0.00000 -0.00118 -0.00148 2.09145 A49 2.09578 0.00027 0.00000 -0.00341 -0.00324 2.09254 A50 2.01467 -0.00016 0.00000 -0.00507 -0.00502 2.00964 A51 0.81485 0.00020 0.00000 0.00782 0.00822 0.82307 A52 1.54392 -0.00095 0.00000 0.01515 0.01468 1.55860 A53 2.07528 0.00013 0.00000 0.00709 0.00668 2.08195 A54 1.91106 -0.00062 0.00000 -0.00416 -0.00562 1.90544 A55 1.28585 -0.00008 0.00000 0.01236 0.01315 1.29901 A56 2.00727 0.00001 0.00000 0.02830 0.02805 2.03532 A57 2.09079 0.00045 0.00000 -0.00323 -0.00295 2.08784 A58 2.08884 0.00047 0.00000 0.00800 0.00810 2.09694 A59 2.01912 -0.00064 0.00000 -0.00866 -0.00885 2.01027 D1 2.79773 0.00006 0.00000 -0.00345 -0.00336 2.79436 D2 -0.55774 0.00001 0.00000 -0.02445 -0.02472 -0.58245 D3 0.08440 0.00010 0.00000 0.01022 0.01012 0.09452 D4 3.01212 0.00005 0.00000 -0.01078 -0.01124 3.00089 D5 -1.91779 0.00049 0.00000 -0.00537 -0.00503 -1.92282 D6 1.00993 0.00043 0.00000 -0.02637 -0.02638 0.98355 D7 2.81739 -0.00042 0.00000 -0.00487 -0.00477 2.81262 D8 3.10141 0.00060 0.00000 0.06957 0.06969 -3.11208 D9 -2.88064 -0.00039 0.00000 -0.01853 -0.01808 -2.89873 D10 0.04121 -0.00012 0.00000 -0.02864 -0.02860 0.01261 D11 -0.66403 -0.00035 0.00000 -0.03241 -0.03227 -0.69630 D12 -0.96675 -0.00005 0.00000 -0.04727 -0.04663 -1.01337 D13 0.04851 -0.00043 0.00000 -0.03985 -0.03984 0.00867 D14 2.97037 -0.00016 0.00000 -0.04996 -0.05036 2.92001 D15 2.26512 -0.00039 0.00000 -0.05374 -0.05402 2.21110 D16 1.96241 -0.00009 0.00000 -0.06859 -0.06838 1.89403 D17 -2.16245 -0.00006 0.00000 -0.01924 -0.01906 -2.18151 D18 0.75940 0.00021 0.00000 -0.02935 -0.02958 0.72983 D19 0.05416 -0.00002 0.00000 -0.03313 -0.03324 0.02092 D20 -0.24856 0.00028 0.00000 -0.04798 -0.04760 -0.29615 D21 -1.81210 0.00020 0.00000 -0.03085 -0.03131 -1.84340 D22 1.10976 0.00046 0.00000 -0.04096 -0.04183 1.06793 D23 0.40451 0.00024 0.00000 -0.04473 -0.04549 0.35902 D24 0.10180 0.00054 0.00000 -0.05959 -0.05985 0.04195 D25 2.34475 0.00025 0.00000 0.01223 0.01187 2.35662 D26 -2.95092 -0.00040 0.00000 0.01120 0.01150 -2.93942 D27 -2.26895 0.00022 0.00000 0.07169 0.07132 -2.19763 D28 1.81871 0.00011 0.00000 0.07938 0.07972 1.89843 D29 -1.78226 0.00007 0.00000 0.01069 0.01021 -1.77206 D30 -0.79475 -0.00058 0.00000 0.00967 0.00984 -0.78491 D31 -0.11278 0.00004 0.00000 0.07015 0.06966 -0.04312 D32 -2.30831 -0.00007 0.00000 0.07784 0.07806 -2.23025 D33 -0.94330 -0.00005 0.00000 -0.04876 -0.04816 -0.99146 D34 0.57378 -0.00035 0.00000 0.00931 0.00991 0.58369 D35 -2.98796 -0.00032 0.00000 -0.01092 -0.01034 -2.99830 D36 -0.88252 -0.00035 0.00000 -0.04090 -0.04109 -0.92362 D37 -2.78859 -0.00018 0.00000 -0.00144 -0.00126 -2.78985 D38 -0.06715 -0.00016 0.00000 -0.02166 -0.02150 -0.08865 D39 2.03829 -0.00018 0.00000 -0.05165 -0.05226 1.98603 D40 1.76846 0.00012 0.00000 0.00497 0.00545 1.77391 D41 -0.11105 0.00005 0.00000 0.06819 0.06826 -0.04279 D42 2.04564 0.00002 0.00000 0.07649 0.07670 2.12234 D43 -2.35131 -0.00030 0.00000 -0.00243 -0.00218 -2.35349 D44 2.05236 -0.00037 0.00000 0.06080 0.06064 2.11300 D45 -2.07414 -0.00040 0.00000 0.06909 0.06908 -2.00506 D46 -1.32226 0.00046 0.00000 -0.00330 -0.00335 -1.32562 D47 2.21802 0.00039 0.00000 0.01676 0.01659 2.23461 D48 0.78292 0.00026 0.00000 0.01647 0.01534 0.79826 D49 0.59061 0.00022 0.00000 -0.02436 -0.02462 0.56599 D50 2.94333 -0.00012 0.00000 0.07010 0.06971 3.01303 D51 -1.84341 0.00083 0.00000 -0.05168 -0.05132 -1.89473 D52 1.70303 -0.00124 0.00000 -0.02809 -0.02811 1.67492 D53 2.19922 -0.00131 0.00000 -0.04124 -0.04121 2.15801 D54 1.11333 -0.00058 0.00000 -0.02109 -0.02115 1.09219 D55 0.60890 0.00031 0.00000 0.03765 0.03887 0.64777 D56 3.12023 -0.00068 0.00000 0.03000 0.02949 -3.13346 D57 0.47222 -0.00083 0.00000 -0.05738 -0.05768 0.41454 D58 0.14701 -0.00096 0.00000 -0.08879 -0.08865 0.05837 D59 -1.67113 -0.00052 0.00000 -0.07487 -0.07451 -1.74564 D60 1.91862 -0.00105 0.00000 -0.06291 -0.06308 1.85553 D61 0.89200 -0.00090 0.00000 -0.04693 -0.04769 0.84432 D62 0.56680 -0.00103 0.00000 -0.07834 -0.07866 0.48814 D63 -1.25135 -0.00059 0.00000 -0.06442 -0.06452 -1.31587 D64 2.33840 -0.00112 0.00000 -0.05247 -0.05309 2.28531 D65 0.05558 -0.00014 0.00000 -0.03471 -0.03439 0.02119 D66 -0.26963 -0.00027 0.00000 -0.06612 -0.06536 -0.33498 D67 -2.08777 0.00018 0.00000 -0.05219 -0.05122 -2.13900 D68 1.50198 -0.00035 0.00000 -0.04024 -0.03980 1.46218 D69 -1.36222 -0.00019 0.00000 -0.05145 -0.05139 -1.41362 D70 -1.68743 -0.00032 0.00000 -0.08286 -0.08236 -1.76979 D71 2.77761 0.00013 0.00000 -0.06893 -0.06823 2.70938 D72 0.08418 -0.00040 0.00000 -0.05698 -0.05680 0.02738 D73 2.21683 -0.00052 0.00000 -0.02511 -0.02563 2.19120 D74 1.89163 -0.00065 0.00000 -0.05652 -0.05660 1.83503 D75 0.07348 -0.00021 0.00000 -0.04259 -0.04247 0.03101 D76 -2.61995 -0.00074 0.00000 -0.03064 -0.03104 -2.65099 Item Value Threshold Converged? Maximum Force 0.005664 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.131021 0.001800 NO RMS Displacement 0.030553 0.001200 NO Predicted change in Energy=-6.172928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931196 -1.037385 0.563818 2 1 0 -2.548502 -2.009587 0.330679 3 1 0 -3.997745 -0.992839 0.685083 4 6 0 -2.233828 0.091280 0.222599 5 1 0 -2.758639 1.027226 0.167245 6 6 0 -0.840508 0.112587 0.218277 7 1 0 -0.347094 1.065709 0.167895 8 6 0 -0.106555 -0.998536 0.540984 9 1 0 -0.460230 -1.979588 0.296797 10 1 0 0.958454 -0.922131 0.658654 11 6 0 -2.194711 -1.400933 2.607931 12 6 0 -0.819622 -1.441048 2.589593 13 1 0 -2.697291 -0.538671 2.995714 14 1 0 -2.756126 -2.314938 2.653119 15 1 0 -0.316188 -2.389537 2.591746 16 1 0 -0.252754 -0.623756 2.984697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070507 0.000000 3 H 1.074344 1.805459 0.000000 4 C 1.369904 2.127050 2.121463 0.000000 5 H 2.109423 3.048459 2.425738 1.074470 0.000000 6 C 2.410977 2.726444 3.377576 1.393490 2.125652 7 H 3.355196 3.785517 4.222837 2.124210 2.411852 8 C 2.825000 2.651331 3.893861 2.411297 3.358115 9 H 2.657954 2.088762 3.693027 2.727572 3.786871 10 H 3.892513 3.686308 4.956774 3.377545 4.225903 11 C 2.202947 2.383591 2.667361 2.813901 3.488685 12 C 2.953888 2.900854 3.732092 3.154468 3.964837 13 H 2.493500 3.047645 2.690068 2.881285 3.233579 14 H 2.455192 2.351611 2.676328 3.459784 4.165289 15 H 3.574783 3.200002 4.374927 3.929968 4.849540 16 H 3.633978 3.772903 4.410148 3.473488 4.116217 6 7 8 9 10 6 C 0.000000 7 H 1.074448 0.000000 8 C 1.370189 2.111435 0.000000 9 H 2.127903 3.050122 1.071063 0.000000 10 H 2.121517 2.428334 1.074211 1.806051 0.000000 11 C 3.136089 3.930877 2.965568 2.946966 3.737832 12 C 2.835023 3.517347 2.213839 2.382457 2.675697 13 H 3.403811 4.011735 3.598484 3.790096 4.355842 14 H 3.935850 4.838238 3.635141 3.306939 4.440260 15 H 3.488393 4.220750 2.486857 2.335722 2.741321 16 H 2.922453 3.285965 2.476605 3.017637 2.639419 11 12 13 14 15 11 C 0.000000 12 C 1.375796 0.000000 13 H 1.070728 2.122465 0.000000 14 H 1.073607 2.125503 1.809960 0.000000 15 H 2.122840 1.073817 3.042785 2.441849 0.000000 16 H 2.125360 1.070239 2.446042 3.039228 1.810087 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 -0.420847 1.406718 0.503800 2 1 0 -0.108937 1.026894 1.454815 3 1 0 -0.351099 2.474022 0.402741 4 6 0 -1.293772 0.700887 -0.281338 5 1 0 -1.834300 1.220555 -1.050922 6 6 0 -1.294885 -0.692509 -0.297520 7 1 0 -1.830127 -1.191059 -1.084541 8 6 0 -0.432844 -1.418172 0.482041 9 1 0 -0.132976 -1.061713 1.446506 10 1 0 -0.361839 -2.482512 0.355281 11 6 0 1.519956 0.689404 -0.252320 12 6 0 1.538740 -0.685575 -0.208784 13 1 0 1.396143 1.190965 -1.190171 14 1 0 2.029697 1.255713 0.504047 15 1 0 2.040211 -1.184256 0.599254 16 1 0 1.455135 -1.253125 -1.112282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4486125 3.6252286 2.3549894 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5973944869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603134640 A.U. after 13 cycles Convg = 0.5129D-08 -V/T = 2.0018 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 -0.000170101 -0.000212130 0.000184624 2 1 -0.000044554 -0.000255791 -0.000058599 3 1 0.000006987 0.000022161 -0.000014031 4 6 -0.000498023 0.000627309 0.000038167 5 1 0.000172897 0.000131871 0.000137004 6 6 0.000629090 -0.000194099 -0.000171842 7 1 0.000145143 -0.000052722 -0.000067812 8 6 -0.000265351 -0.000284835 0.000158714 9 1 0.000060557 0.000242688 -0.000145113 10 1 0.000024186 -0.000084732 -0.000000031 11 6 -0.000292090 -0.000260499 -0.000180878 12 6 0.000194314 -0.000023024 -0.000383962 13 1 -0.000239382 -0.000000189 0.000116015 14 1 0.000154958 -0.000158161 0.000036689 15 1 0.000128983 0.000055780 0.000260851 16 1 -0.000007615 0.000446373 0.000090204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629090 RMS 0.000225285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000511949 RMS 0.000086848 Search for a saddle point. Step number 17 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 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05178 0.00141 0.00609 0.00732 0.00836 Eigenvalues --- 0.01109 0.01203 0.01314 0.01467 0.01574 Eigenvalues --- 0.01832 0.01881 0.02003 0.02161 0.02440 Eigenvalues --- 0.02675 0.02980 0.03127 0.03388 0.04153 Eigenvalues --- 0.04752 0.05923 0.06241 0.06596 0.07161 Eigenvalues --- 0.07714 0.10041 0.11176 0.23426 0.24739 Eigenvalues --- 0.25750 0.27490 0.28584 0.29165 0.30458 Eigenvalues --- 0.38359 0.39882 0.40503 0.40645 0.41035 Eigenvalues --- 0.41417 0.52317 Eigenvectors required to have negative eigenvalues: R18 R4 D71 D76 D2 1 0.36237 0.35868 0.19137 -0.18915 0.18692 R19 R6 R5 D34 D1 1 0.17831 0.17295 0.16938 -0.16144 0.15820 RFO step: Lambda0=9.763594114D-07 Lambda=-1.70436867D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02257069 RMS(Int)= 0.00060287 Iteration 2 RMS(Cart)= 0.00041752 RMS(Int)= 0.00032831 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00032831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02296 0.00016 0.00000 0.00134 0.00181 2.02477 R2 2.03022 -0.00001 0.00000 -0.00003 -0.00003 2.03018 R3 2.58874 0.00038 0.00000 0.00131 0.00162 2.59036 R4 4.16297 -0.00009 0.00000 0.01782 0.01739 4.18036 R5 4.71203 -0.00006 0.00000 -0.01847 -0.01815 4.69388 R6 4.63964 0.00001 0.00000 0.04420 0.04433 4.68397 R7 4.50433 0.00005 0.00000 0.00266 0.00248 4.50681 R8 2.03045 0.00002 0.00000 0.00002 0.00002 2.03047 R9 2.63331 0.00051 0.00000 0.00467 0.00468 2.63800 R10 5.31750 0.00009 0.00000 0.02438 0.02379 5.34129 R11 5.44484 0.00009 0.00000 0.03546 0.03573 5.48057 R12 2.03041 0.00002 0.00000 0.00008 0.00008 2.03050 R13 2.58928 -0.00004 0.00000 -0.00177 -0.00148 2.58780 R14 5.35742 -0.00003 0.00000 -0.02115 -0.02174 5.33568 R15 5.52264 -0.00010 0.00000 -0.04939 -0.04919 5.47345 R16 2.02402 -0.00012 0.00000 -0.00154 -0.00124 2.02277 R17 2.02996 0.00002 0.00000 0.00022 0.00022 2.03019 R18 4.18355 -0.00005 0.00000 -0.00578 -0.00614 4.17741 R19 4.69948 -0.00001 0.00000 -0.02492 -0.02465 4.67483 R20 4.68010 0.00011 0.00000 0.02079 0.02107 4.70117 R21 5.56896 0.00010 0.00000 -0.03599 -0.03655 5.53241 R22 4.50219 -0.00006 0.00000 0.01142 0.01132 4.51351 R23 2.59988 0.00027 0.00000 -0.00059 -0.00003 2.59985 R24 2.02338 0.00017 0.00000 -0.00048 -0.00029 2.02310 R25 2.02882 0.00005 0.00000 0.00030 0.00050 2.02932 R26 2.02922 0.00000 0.00000 -0.00058 -0.00025 2.02897 R27 2.02246 0.00025 0.00000 0.00195 0.00228 2.02474 A1 2.00108 -0.00007 0.00000 -0.00089 -0.00106 2.00002 A2 2.10832 0.00006 0.00000 0.00344 0.00366 2.11198 A3 1.93961 0.00007 0.00000 -0.00952 -0.01020 1.92940 A4 1.25273 -0.00002 0.00000 -0.02455 -0.02408 1.22865 A5 2.09361 0.00001 0.00000 -0.00086 -0.00085 2.09276 A6 1.80699 0.00001 0.00000 -0.00083 -0.00077 1.80621 A7 1.54554 -0.00005 0.00000 -0.01939 -0.01905 1.52649 A8 1.56711 0.00003 0.00000 0.02041 0.02052 1.58763 A9 2.21978 -0.00003 0.00000 -0.00285 -0.00370 2.21608 A10 0.74871 0.00004 0.00000 -0.00189 -0.00192 0.74679 A11 2.07358 0.00006 0.00000 0.00295 0.00290 2.07648 A12 2.12043 -0.00005 0.00000 0.00049 0.00041 2.12084 A13 2.06565 -0.00001 0.00000 -0.00273 -0.00266 2.06298 A14 2.10877 0.00002 0.00000 0.00471 0.00470 2.11347 A15 1.73297 -0.00001 0.00000 0.00523 0.00567 1.73864 A16 1.56763 0.00001 0.00000 0.00087 0.00062 1.56825 A17 1.73875 0.00007 0.00000 0.01748 0.01680 1.75555 A18 2.06335 0.00004 0.00000 0.00188 0.00190 2.06525 A19 2.12053 -0.00008 0.00000 -0.00155 -0.00164 2.11889 A20 1.56719 -0.00005 0.00000 -0.00074 -0.00100 1.56619 A21 1.76634 -0.00007 0.00000 -0.01574 -0.01642 1.74993 A22 2.07649 0.00003 0.00000 -0.00080 -0.00078 2.07571 A23 2.11996 0.00001 0.00000 -0.00822 -0.00820 2.11176 A24 1.74725 -0.00005 0.00000 -0.01127 -0.01085 1.73640 A25 2.10854 0.00008 0.00000 -0.00118 -0.00081 2.10773 A26 2.09346 -0.00004 0.00000 0.00147 0.00144 2.09490 A27 2.21761 0.00004 0.00000 0.00048 -0.00057 2.21704 A28 2.00149 -0.00005 0.00000 -0.00007 -0.00038 2.00112 A29 1.21091 0.00003 0.00000 0.02725 0.02768 1.23859 A30 1.92205 0.00007 0.00000 0.01464 0.01391 1.93596 A31 1.80512 -0.00001 0.00000 -0.00154 -0.00143 1.80369 A32 1.60383 -0.00005 0.00000 -0.02397 -0.02371 1.58012 A33 1.51044 0.00001 0.00000 0.01811 0.01849 1.52892 A34 0.74657 0.00006 0.00000 0.00083 0.00082 0.74739 A35 1.40575 0.00007 0.00000 0.01587 0.01544 1.42118 A36 1.04890 0.00006 0.00000 0.00256 0.00288 1.05177 A37 1.90349 0.00002 0.00000 0.00069 -0.00010 1.90339 A38 0.82776 0.00011 0.00000 -0.00187 -0.00159 0.82617 A39 0.77840 0.00009 0.00000 0.00449 0.00481 0.78321 A40 1.69932 0.00005 0.00000 0.02309 0.02265 1.72198 A41 2.07371 -0.00001 0.00000 -0.02413 -0.02424 2.04947 A42 1.31316 -0.00003 0.00000 -0.00587 -0.00529 1.30787 A43 0.98545 0.00003 0.00000 0.00060 0.00087 0.98632 A44 1.58885 -0.00005 0.00000 -0.01740 -0.01769 1.57116 A45 2.07131 0.00011 0.00000 0.01049 0.01020 2.08151 A46 2.37232 0.00004 0.00000 0.02390 0.02334 2.39566 A47 1.74530 0.00002 0.00000 -0.03361 -0.03354 1.71176 A48 2.09145 0.00004 0.00000 0.00418 0.00408 2.09553 A49 2.09254 -0.00003 0.00000 -0.00298 -0.00296 2.08958 A50 2.00964 -0.00003 0.00000 0.00017 0.00033 2.00997 A51 0.82307 0.00000 0.00000 0.00124 0.00150 0.82458 A52 1.55860 0.00010 0.00000 0.01924 0.01897 1.57758 A53 2.08195 0.00002 0.00000 -0.00252 -0.00302 2.07894 A54 1.90544 0.00003 0.00000 0.00173 0.00093 1.90637 A55 1.29901 0.00005 0.00000 0.01113 0.01167 1.31068 A56 2.03532 0.00002 0.00000 0.02048 0.01997 2.05530 A57 2.08784 -0.00005 0.00000 0.00309 0.00327 2.09111 A58 2.09694 -0.00003 0.00000 -0.00586 -0.00578 2.09116 A59 2.01027 0.00006 0.00000 0.00068 0.00055 2.01082 D1 2.79436 0.00000 0.00000 0.00176 0.00176 2.79613 D2 -0.58245 0.00001 0.00000 0.00487 0.00464 -0.57781 D3 0.09452 0.00002 0.00000 -0.00244 -0.00256 0.09196 D4 3.00089 0.00002 0.00000 0.00067 0.00032 3.00121 D5 -1.92282 -0.00001 0.00000 -0.03140 -0.03096 -1.95377 D6 0.98355 0.00000 0.00000 -0.02829 -0.02808 0.95547 D7 2.81262 0.00005 0.00000 0.00261 0.00270 2.81531 D8 -3.11208 0.00005 0.00000 0.05412 0.05409 -3.05800 D9 -2.89873 -0.00003 0.00000 -0.01177 -0.01149 -2.91022 D10 0.01261 -0.00005 0.00000 -0.01419 -0.01413 -0.00153 D11 -0.69630 -0.00004 0.00000 -0.02140 -0.02125 -0.71755 D12 -1.01337 -0.00011 0.00000 -0.03445 -0.03397 -1.04735 D13 0.00867 -0.00001 0.00000 -0.00794 -0.00791 0.00076 D14 2.92001 -0.00003 0.00000 -0.01036 -0.01055 2.90945 D15 2.21110 -0.00002 0.00000 -0.01756 -0.01767 2.19343 D16 1.89403 -0.00009 0.00000 -0.03061 -0.03039 1.86363 D17 -2.18151 -0.00004 0.00000 -0.01312 -0.01293 -2.19444 D18 0.72983 -0.00006 0.00000 -0.01553 -0.01558 0.71425 D19 0.02092 -0.00005 0.00000 -0.02274 -0.02269 -0.00177 D20 -0.29615 -0.00012 0.00000 -0.03579 -0.03542 -0.33157 D21 -1.84340 -0.00004 0.00000 -0.02390 -0.02404 -1.86744 D22 1.06793 -0.00006 0.00000 -0.02632 -0.02668 1.04125 D23 0.35902 -0.00005 0.00000 -0.03352 -0.03379 0.32523 D24 0.04195 -0.00012 0.00000 -0.04657 -0.04652 -0.00457 D25 2.35662 0.00001 0.00000 0.00009 -0.00004 2.35658 D26 -2.93942 0.00009 0.00000 0.00620 0.00628 -2.93315 D27 -2.19763 0.00010 0.00000 0.04797 0.04774 -2.14988 D28 1.89843 0.00013 0.00000 0.05916 0.05934 1.95777 D29 -1.77206 0.00001 0.00000 -0.00081 -0.00102 -1.77308 D30 -0.78491 0.00009 0.00000 0.00530 0.00529 -0.77962 D31 -0.04312 0.00010 0.00000 0.04707 0.04676 0.00364 D32 -2.23025 0.00013 0.00000 0.05826 0.05835 -2.17190 D33 -0.99146 -0.00006 0.00000 -0.04449 -0.04440 -1.03586 D34 0.58369 0.00005 0.00000 -0.00084 -0.00051 0.58318 D35 -2.99830 0.00002 0.00000 -0.00025 0.00008 -2.99822 D36 -0.92362 -0.00007 0.00000 -0.03755 -0.03761 -0.96122 D37 -2.78985 0.00003 0.00000 -0.00294 -0.00282 -2.79267 D38 -0.08865 0.00000 0.00000 -0.00234 -0.00224 -0.09089 D39 1.98603 -0.00009 0.00000 -0.03965 -0.03992 1.94611 D40 1.77391 0.00001 0.00000 -0.00304 -0.00272 1.77119 D41 -0.04279 0.00010 0.00000 0.04634 0.04644 0.00364 D42 2.12234 0.00012 0.00000 0.06200 0.06206 2.18440 D43 -2.35349 0.00002 0.00000 -0.00454 -0.00434 -2.35783 D44 2.11300 0.00012 0.00000 0.04484 0.04482 2.15781 D45 -2.00506 0.00013 0.00000 0.06050 0.06044 -1.94461 D46 -1.32562 -0.00002 0.00000 -0.00366 -0.00384 -1.32945 D47 2.23461 0.00001 0.00000 -0.00461 -0.00484 2.22977 D48 0.79826 0.00003 0.00000 0.00976 0.00875 0.80702 D49 0.56599 -0.00002 0.00000 -0.03315 -0.03352 0.53246 D50 3.01303 0.00014 0.00000 0.05685 0.05672 3.06975 D51 -1.89473 -0.00020 0.00000 -0.04949 -0.04943 -1.94417 D52 1.67492 0.00008 0.00000 -0.00924 -0.00926 1.66566 D53 2.15801 0.00012 0.00000 -0.00924 -0.00919 2.14882 D54 1.09219 0.00001 0.00000 -0.00518 -0.00528 1.08691 D55 0.64777 0.00009 0.00000 0.05498 0.05562 0.70339 D56 -3.13346 0.00012 0.00000 0.02948 0.02936 -3.10410 D57 0.41454 0.00000 0.00000 -0.04196 -0.04219 0.37236 D58 0.05837 -0.00006 0.00000 -0.06385 -0.06374 -0.00537 D59 -1.74564 -0.00008 0.00000 -0.05305 -0.05282 -1.79846 D60 1.85553 -0.00003 0.00000 -0.04810 -0.04816 1.80737 D61 0.84432 0.00005 0.00000 -0.02987 -0.03055 0.81376 D62 0.48814 0.00000 0.00000 -0.05177 -0.05211 0.43604 D63 -1.31587 -0.00002 0.00000 -0.04097 -0.04118 -1.35705 D64 2.28531 0.00003 0.00000 -0.03601 -0.03653 2.24878 D65 0.02119 -0.00005 0.00000 -0.02300 -0.02299 -0.00180 D66 -0.33498 -0.00010 0.00000 -0.04489 -0.04454 -0.37952 D67 -2.13900 -0.00012 0.00000 -0.03409 -0.03362 -2.17261 D68 1.46218 -0.00007 0.00000 -0.02914 -0.02896 1.43322 D69 -1.41362 0.00000 0.00000 -0.02033 -0.02051 -1.43412 D70 -1.76979 -0.00005 0.00000 -0.04222 -0.04206 -1.81185 D71 2.70938 -0.00007 0.00000 -0.03142 -0.03114 2.67825 D72 0.02738 -0.00002 0.00000 -0.02647 -0.02648 0.00089 D73 2.19120 0.00004 0.00000 -0.02371 -0.02411 2.16709 D74 1.83503 -0.00002 0.00000 -0.04560 -0.04566 1.78936 D75 0.03101 -0.00004 0.00000 -0.03480 -0.03474 -0.00373 D76 -2.65099 0.00002 0.00000 -0.02985 -0.03009 -2.68108 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.103757 0.001800 NO RMS Displacement 0.022574 0.001200 NO Predicted change in Energy=-9.369972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938027 -1.022900 0.562329 2 1 0 -2.570245 -2.000184 0.322155 3 1 0 -4.003119 -0.965017 0.690409 4 6 0 -2.227829 0.100790 0.227778 5 1 0 -2.738718 1.044921 0.181796 6 6 0 -0.831929 0.104750 0.214518 7 1 0 -0.325204 1.050664 0.159652 8 6 0 -0.112104 -1.014607 0.537264 9 1 0 -0.481609 -1.990643 0.299379 10 1 0 0.954710 -0.954156 0.648777 11 6 0 -2.193716 -1.426116 2.606106 12 6 0 -0.818029 -1.416380 2.593222 13 1 0 -2.732337 -0.588607 2.999297 14 1 0 -2.719292 -2.362086 2.636562 15 1 0 -0.277421 -2.343727 2.617137 16 1 0 -0.287665 -0.568850 2.978450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071462 0.000000 3 H 1.074326 1.805633 0.000000 4 C 1.370761 2.130786 2.121704 0.000000 5 H 2.111970 3.052990 2.428426 1.074479 0.000000 6 C 2.414170 2.732046 3.380432 1.395968 2.126225 7 H 3.359860 3.791344 4.227497 2.127647 2.413622 8 C 2.826047 2.657084 3.894344 2.411677 3.356653 9 H 2.653236 2.088782 3.688611 2.725528 3.784576 10 H 3.894304 3.691364 4.958017 3.379158 4.225612 11 C 2.212150 2.384903 2.675154 2.826491 3.504330 12 C 2.962051 2.927257 3.737543 3.143989 3.944874 13 H 2.483895 3.030827 2.662243 2.900193 3.256804 14 H 2.478650 2.347268 2.718000 3.479876 4.199280 15 H 3.611875 3.262209 4.415195 3.935580 4.844771 16 H 3.614999 3.783489 4.381401 3.432033 4.053787 6 7 8 9 10 6 C 0.000000 7 H 1.074492 0.000000 8 C 1.369407 2.110296 0.000000 9 H 2.126170 3.048530 1.070406 0.000000 10 H 2.121779 2.428318 1.074329 1.805380 0.000000 11 C 3.149239 3.951065 2.963538 2.927626 3.737175 12 C 2.823519 3.500207 2.210591 2.388446 2.671539 13 H 3.441989 4.067565 3.620595 3.784315 4.387812 14 H 3.938745 4.849083 3.608349 3.256934 4.408157 15 H 3.474924 4.190872 2.473815 2.353373 2.706196 16 H 2.896425 3.251132 2.487752 3.039166 2.668208 11 12 13 14 15 11 C 0.000000 12 C 1.375783 0.000000 13 H 1.070576 2.124778 0.000000 14 H 1.073870 2.123921 1.810241 0.000000 15 H 2.124692 1.073685 3.041891 2.442017 0.000000 16 H 2.122870 1.071444 2.444840 3.040623 1.811308 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 -0.421500 1.415913 0.493518 2 1 0 -0.115644 1.048059 1.452250 3 1 0 -0.346583 2.481464 0.378785 4 6 0 -1.289876 0.703317 -0.292049 5 1 0 -1.823232 1.213140 -1.073149 6 6 0 -1.297726 -0.692628 -0.290382 7 1 0 -1.835561 -1.200448 -1.069732 8 6 0 -0.436017 -1.410096 0.495731 9 1 0 -0.131779 -1.040661 1.453189 10 1 0 -0.368131 -2.476502 0.384594 11 6 0 1.535809 0.680314 -0.228592 12 6 0 1.525189 -0.695423 -0.232023 13 1 0 1.432715 1.219758 -1.147562 14 1 0 2.047554 1.206876 0.555019 15 1 0 2.031082 -1.235070 0.546214 16 1 0 1.414312 -1.224995 -1.156822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4415817 3.6209099 2.3527778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4756273391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603200203 A.U. after 12 cycles Convg = 0.2983D-08 -V/T = 2.0018 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 0.000472110 0.000655949 -0.000452558 2 1 0.000042770 0.000687421 -0.000069699 3 1 0.000010936 0.000019444 0.000070169 4 6 0.000519932 -0.000944748 -0.000187523 5 1 -0.000158655 -0.000127204 0.000063234 6 6 -0.001060169 -0.000054541 0.000162157 7 1 -0.000164622 0.000043539 0.000089539 8 6 0.000321612 0.000087030 -0.000182279 9 1 -0.000106898 -0.000356318 0.000207469 10 1 -0.000031190 0.000068542 -0.000069697 11 6 0.000469858 -0.000406192 0.000050386 12 6 -0.000358340 0.000568080 0.000857077 13 1 0.000070750 0.000136323 0.000106857 14 1 -0.000063272 0.000089913 -0.000184557 15 1 -0.000010208 -0.000030771 -0.000081515 16 1 0.000045384 -0.000436466 -0.000379060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060169 RMS 0.000356825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000875324 RMS 0.000137736 Search for a saddle point. Step number 18 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 10 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04658 0.00170 0.00484 0.00709 0.00764 Eigenvalues --- 0.01113 0.01168 0.01311 0.01468 0.01566 Eigenvalues --- 0.01815 0.01871 0.02002 0.02140 0.02423 Eigenvalues --- 0.02689 0.02962 0.03142 0.03399 0.04196 Eigenvalues --- 0.04796 0.05921 0.06270 0.06632 0.07262 Eigenvalues --- 0.07758 0.10039 0.11227 0.23632 0.24814 Eigenvalues --- 0.25834 0.27569 0.28681 0.29098 0.30510 Eigenvalues --- 0.38465 0.39912 0.40505 0.40646 0.41049 Eigenvalues --- 0.41437 0.52297 Eigenvectors required to have negative eigenvalues: R18 R4 D76 D71 R19 1 0.36381 0.35704 -0.18808 0.18659 0.17565 R6 D2 R5 R22 D1 1 0.17515 0.17507 0.17066 0.16694 0.15858 RFO step: Lambda0=2.997198269D-06 Lambda=-2.00735851D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269202 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02477 -0.00032 0.00000 -0.00141 -0.00139 2.02337 R2 2.03018 0.00000 0.00000 -0.00009 -0.00009 2.03010 R3 2.59036 -0.00088 0.00000 -0.00144 -0.00144 2.58893 R4 4.18036 0.00014 0.00000 -0.00523 -0.00524 4.17511 R5 4.69388 0.00013 0.00000 0.00087 0.00087 4.69475 R6 4.68397 0.00011 0.00000 -0.00841 -0.00841 4.67556 R7 4.50681 -0.00004 0.00000 0.00195 0.00195 4.50877 R8 2.03047 -0.00004 0.00000 -0.00002 -0.00002 2.03045 R9 2.63800 -0.00082 0.00000 -0.00326 -0.00326 2.63474 R10 5.34129 -0.00016 0.00000 -0.00485 -0.00486 5.33643 R11 5.48057 -0.00009 0.00000 -0.00414 -0.00413 5.47644 R12 2.03050 -0.00004 0.00000 -0.00004 -0.00004 2.03045 R13 2.58780 0.00014 0.00000 0.00141 0.00141 2.58921 R14 5.33568 0.00000 0.00000 0.00062 0.00061 5.33629 R15 5.47345 0.00011 0.00000 0.00388 0.00390 5.47735 R16 2.02277 0.00010 0.00000 0.00077 0.00078 2.02355 R17 2.03019 -0.00003 0.00000 -0.00008 -0.00008 2.03010 R18 4.17741 0.00006 0.00000 -0.00217 -0.00218 4.17523 R19 4.67483 -0.00001 0.00000 0.00031 0.00031 4.67514 R20 4.70117 -0.00012 0.00000 -0.00602 -0.00602 4.69515 R21 5.53241 -0.00022 0.00000 -0.00103 -0.00103 5.53138 R22 4.51351 0.00015 0.00000 -0.00393 -0.00393 4.50958 R23 2.59985 -0.00032 0.00000 0.00043 0.00043 2.60029 R24 2.02310 0.00002 0.00000 0.00039 0.00039 2.02349 R25 2.02932 -0.00012 0.00000 -0.00020 -0.00020 2.02912 R26 2.02897 0.00005 0.00000 0.00019 0.00019 2.02916 R27 2.02474 -0.00036 0.00000 -0.00121 -0.00121 2.02353 A1 2.00002 0.00012 0.00000 0.00121 0.00121 2.00123 A2 2.11198 -0.00012 0.00000 -0.00360 -0.00360 2.10839 A3 1.92940 -0.00002 0.00000 0.00465 0.00464 1.93404 A4 1.22865 0.00004 0.00000 0.00609 0.00611 1.23476 A5 2.09276 -0.00003 0.00000 0.00106 0.00106 2.09381 A6 1.80621 -0.00006 0.00000 -0.00118 -0.00118 1.80504 A7 1.52649 -0.00004 0.00000 0.00101 0.00102 1.52751 A8 1.58763 -0.00004 0.00000 -0.00384 -0.00384 1.58379 A9 2.21608 0.00010 0.00000 0.00154 0.00154 2.21762 A10 0.74679 -0.00003 0.00000 0.00067 0.00067 0.74746 A11 2.07648 -0.00009 0.00000 -0.00090 -0.00090 2.07558 A12 2.12084 0.00004 0.00000 -0.00104 -0.00104 2.11979 A13 2.06298 0.00004 0.00000 0.00140 0.00140 2.06439 A14 2.11347 -0.00006 0.00000 -0.00181 -0.00181 2.11166 A15 1.73864 -0.00007 0.00000 -0.00209 -0.00208 1.73656 A16 1.56825 -0.00001 0.00000 -0.00076 -0.00076 1.56749 A17 1.75555 -0.00004 0.00000 -0.00244 -0.00245 1.75310 A18 2.06525 -0.00010 0.00000 -0.00109 -0.00109 2.06417 A19 2.11889 0.00015 0.00000 0.00120 0.00120 2.12010 A20 1.56619 0.00011 0.00000 0.00145 0.00145 1.56764 A21 1.74993 0.00011 0.00000 0.00349 0.00348 1.75341 A22 2.07571 -0.00004 0.00000 -0.00022 -0.00022 2.07549 A23 2.11176 -0.00004 0.00000 -0.00024 -0.00024 2.11152 A24 1.73640 0.00003 0.00000 0.00004 0.00004 1.73644 A25 2.10773 -0.00014 0.00000 0.00088 0.00088 2.10861 A26 2.09490 0.00006 0.00000 -0.00121 -0.00121 2.09369 A27 2.21704 -0.00006 0.00000 0.00037 0.00036 2.21740 A28 2.00112 0.00007 0.00000 -0.00002 -0.00002 2.00110 A29 1.23859 0.00002 0.00000 -0.00393 -0.00393 1.23467 A30 1.93596 -0.00005 0.00000 -0.00172 -0.00173 1.93423 A31 1.80369 0.00003 0.00000 0.00134 0.00134 1.80503 A32 1.58012 0.00005 0.00000 0.00400 0.00401 1.58412 A33 1.52892 0.00001 0.00000 -0.00180 -0.00179 1.52713 A34 0.74739 -0.00008 0.00000 0.00005 0.00005 0.74744 A35 1.42118 -0.00008 0.00000 -0.00182 -0.00183 1.41935 A36 1.05177 -0.00009 0.00000 0.00080 0.00080 1.05257 A37 1.90339 -0.00004 0.00000 0.00129 0.00128 1.90468 A38 0.82617 -0.00025 0.00000 -0.00095 -0.00094 0.82523 A39 0.78321 -0.00015 0.00000 -0.00078 -0.00077 0.78244 A40 1.72198 -0.00003 0.00000 -0.00192 -0.00192 1.72006 A41 2.04947 -0.00006 0.00000 0.00354 0.00353 2.05300 A42 1.30787 0.00010 0.00000 0.00142 0.00142 1.30929 A43 0.98632 -0.00002 0.00000 0.00125 0.00125 0.98757 A44 1.57116 0.00008 0.00000 0.00288 0.00288 1.57404 A45 2.08151 -0.00016 0.00000 -0.00144 -0.00145 2.08006 A46 2.39566 0.00000 0.00000 -0.00046 -0.00048 2.39518 A47 1.71176 -0.00011 0.00000 0.00268 0.00268 1.71444 A48 2.09553 -0.00006 0.00000 -0.00175 -0.00175 2.09378 A49 2.08958 0.00004 0.00000 0.00068 0.00068 2.09026 A50 2.00997 0.00004 0.00000 0.00004 0.00004 2.01001 A51 0.82458 0.00001 0.00000 0.00078 0.00078 0.82536 A52 1.57758 -0.00017 0.00000 -0.00357 -0.00357 1.57400 A53 2.07894 -0.00002 0.00000 0.00088 0.00087 2.07981 A54 1.90637 -0.00009 0.00000 -0.00150 -0.00151 1.90486 A55 1.31068 -0.00005 0.00000 -0.00203 -0.00203 1.30865 A56 2.05530 -0.00001 0.00000 -0.00230 -0.00231 2.05298 A57 2.09111 0.00008 0.00000 -0.00109 -0.00109 2.09002 A58 2.09116 0.00010 0.00000 0.00299 0.00299 2.09415 A59 2.01082 -0.00012 0.00000 -0.00097 -0.00097 2.00985 D1 2.79613 -0.00003 0.00000 -0.00200 -0.00199 2.79414 D2 -0.57781 -0.00006 0.00000 -0.00450 -0.00449 -0.58230 D3 0.09196 0.00001 0.00000 0.00122 0.00122 0.09318 D4 3.00121 -0.00002 0.00000 -0.00128 -0.00128 2.99993 D5 -1.95377 0.00000 0.00000 0.00465 0.00466 -1.94912 D6 0.95547 -0.00003 0.00000 0.00215 0.00216 0.95763 D7 2.81531 -0.00013 0.00000 -0.00205 -0.00204 2.81327 D8 -3.05800 0.00004 0.00000 -0.00601 -0.00601 -3.06401 D9 -2.91022 0.00001 0.00000 0.00222 0.00222 -2.90800 D10 -0.00153 0.00004 0.00000 0.00167 0.00167 0.00015 D11 -0.71755 0.00000 0.00000 0.00248 0.00248 -0.71507 D12 -1.04735 0.00009 0.00000 0.00403 0.00404 -1.04330 D13 0.00076 -0.00004 0.00000 -0.00056 -0.00056 0.00021 D14 2.90945 -0.00001 0.00000 -0.00110 -0.00110 2.90835 D15 2.19343 -0.00005 0.00000 -0.00030 -0.00030 2.19313 D16 1.86363 0.00004 0.00000 0.00126 0.00126 1.86490 D17 -2.19444 0.00003 0.00000 0.00157 0.00157 -2.19287 D18 0.71425 0.00005 0.00000 0.00103 0.00103 0.71527 D19 -0.00177 0.00001 0.00000 0.00183 0.00183 0.00006 D20 -0.33157 0.00010 0.00000 0.00339 0.00339 -0.32818 D21 -1.86744 0.00005 0.00000 0.00293 0.00293 -1.86451 D22 1.04125 0.00008 0.00000 0.00238 0.00238 1.04363 D23 0.32523 0.00004 0.00000 0.00319 0.00319 0.32842 D24 -0.00457 0.00013 0.00000 0.00475 0.00475 0.00018 D25 2.35658 0.00003 0.00000 0.00094 0.00094 2.35752 D26 -2.93315 -0.00012 0.00000 -0.00078 -0.00078 -2.93393 D27 -2.14988 -0.00005 0.00000 -0.00423 -0.00423 -2.15411 D28 1.95777 -0.00008 0.00000 -0.00646 -0.00646 1.95131 D29 -1.77308 0.00004 0.00000 0.00142 0.00141 -1.77167 D30 -0.77962 -0.00010 0.00000 -0.00031 -0.00031 -0.77993 D31 0.00364 -0.00003 0.00000 -0.00376 -0.00376 -0.00012 D32 -2.17190 -0.00006 0.00000 -0.00599 -0.00599 -2.17788 D33 -1.03586 0.00003 0.00000 0.00555 0.00555 -1.03031 D34 0.58318 -0.00007 0.00000 -0.00056 -0.00056 0.58262 D35 -2.99822 -0.00004 0.00000 -0.00149 -0.00149 -2.99971 D36 -0.96122 0.00004 0.00000 0.00400 0.00400 -0.95723 D37 -2.79267 -0.00005 0.00000 -0.00122 -0.00122 -2.79389 D38 -0.09089 -0.00002 0.00000 -0.00215 -0.00215 -0.09303 D39 1.94611 0.00006 0.00000 0.00334 0.00333 1.94944 D40 1.77119 0.00002 0.00000 0.00089 0.00089 1.77209 D41 0.00364 -0.00003 0.00000 -0.00376 -0.00376 -0.00012 D42 2.18440 -0.00006 0.00000 -0.00718 -0.00718 2.17723 D43 -2.35783 -0.00004 0.00000 0.00050 0.00051 -2.35732 D44 2.15781 -0.00009 0.00000 -0.00415 -0.00415 2.15366 D45 -1.94461 -0.00012 0.00000 -0.00757 -0.00757 -1.95218 D46 -1.32945 0.00006 0.00000 0.00141 0.00140 -1.32805 D47 2.22977 0.00003 0.00000 0.00259 0.00258 2.23235 D48 0.80702 0.00000 0.00000 -0.00010 -0.00012 0.80690 D49 0.53246 0.00002 0.00000 0.00561 0.00560 0.53807 D50 3.06975 -0.00011 0.00000 -0.00640 -0.00640 3.06336 D51 -1.94417 0.00025 0.00000 0.00679 0.00679 -1.93737 D52 1.66566 -0.00020 0.00000 -0.00100 -0.00100 1.66466 D53 2.14882 -0.00032 0.00000 -0.00306 -0.00306 2.14576 D54 1.08691 -0.00002 0.00000 -0.00088 -0.00088 1.08603 D55 0.70339 -0.00003 0.00000 -0.00926 -0.00926 0.69413 D56 -3.10410 -0.00014 0.00000 -0.00474 -0.00473 -3.10883 D57 0.37236 -0.00013 0.00000 0.00366 0.00366 0.37602 D58 -0.00537 -0.00010 0.00000 0.00549 0.00549 0.00012 D59 -1.79846 -0.00002 0.00000 0.00551 0.00551 -1.79295 D60 1.80737 -0.00012 0.00000 0.00352 0.00352 1.81089 D61 0.81376 -0.00022 0.00000 0.00177 0.00176 0.81552 D62 0.43604 -0.00019 0.00000 0.00360 0.00359 0.43963 D63 -1.35705 -0.00010 0.00000 0.00362 0.00361 -1.35344 D64 2.24878 -0.00021 0.00000 0.00163 0.00161 2.25040 D65 -0.00180 0.00001 0.00000 0.00186 0.00186 0.00006 D66 -0.37952 0.00004 0.00000 0.00369 0.00369 -0.37583 D67 -2.17261 0.00013 0.00000 0.00371 0.00371 -2.16890 D68 1.43322 0.00002 0.00000 0.00172 0.00172 1.43493 D69 -1.43412 -0.00006 0.00000 -0.00013 -0.00013 -1.43425 D70 -1.81185 -0.00004 0.00000 0.00170 0.00170 -1.81015 D71 2.67825 0.00005 0.00000 0.00172 0.00173 2.67997 D72 0.00089 -0.00005 0.00000 -0.00027 -0.00027 0.00062 D73 2.16709 -0.00012 0.00000 0.00236 0.00236 2.16945 D74 1.78936 -0.00009 0.00000 0.00419 0.00419 1.79355 D75 -0.00373 0.00000 0.00000 0.00421 0.00421 0.00049 D76 -2.68108 -0.00011 0.00000 0.00222 0.00222 -2.67886 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.011138 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-8.550334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.936677 -1.023969 0.562761 2 1 0 -2.566132 -1.998651 0.319573 3 1 0 -4.001799 -0.968536 0.691287 4 6 0 -2.228529 0.099701 0.226913 5 1 0 -2.741335 1.042799 0.181328 6 6 0 -0.834345 0.104622 0.215175 7 1 0 -0.329253 1.051434 0.161209 8 6 0 -0.112298 -1.013965 0.538792 9 1 0 -0.479430 -1.991498 0.301523 10 1 0 0.954387 -0.950546 0.649462 11 6 0 -2.193808 -1.422975 2.604888 12 6 0 -0.817853 -1.418217 2.593150 13 1 0 -2.728199 -0.582801 2.998727 14 1 0 -2.723365 -2.356540 2.636504 15 1 0 -0.281609 -2.348257 2.615226 16 1 0 -0.282291 -0.574745 2.978312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070724 0.000000 3 H 1.074280 1.805672 0.000000 4 C 1.370001 2.127357 2.121618 0.000000 5 H 2.110730 3.049627 2.427817 1.074468 0.000000 6 C 2.411293 2.726489 3.378034 1.394242 2.125543 7 H 3.356665 3.785727 4.224791 2.125408 2.412182 8 C 2.824498 2.653104 3.892754 2.411629 3.357066 9 H 2.653756 2.086792 3.688557 2.727275 3.786505 10 H 3.892722 3.688008 4.956396 3.378242 4.225037 11 C 2.209376 2.385936 2.671557 2.823918 3.500496 12 C 2.960966 2.926180 3.735881 3.145339 3.946298 13 H 2.484355 3.034595 2.663669 2.898005 3.252766 14 H 2.474198 2.349676 2.710133 3.476222 4.193295 15 H 3.607733 3.257497 4.409647 3.935357 4.844933 16 H 3.616967 3.783164 4.384096 3.436992 4.060353 6 7 8 9 10 6 C 0.000000 7 H 1.074469 0.000000 8 C 1.370152 2.110809 0.000000 9 H 2.127708 3.049866 1.070819 0.000000 10 H 2.121685 2.427766 1.074285 1.805678 0.000000 11 C 3.145221 3.945989 2.961203 2.927080 3.736042 12 C 2.823840 3.500321 2.209437 2.386365 2.671606 13 H 3.436189 4.059209 3.616645 3.783689 4.383574 14 H 3.935550 4.844909 3.608403 3.258932 4.410331 15 H 3.475971 4.193133 2.473980 2.349389 2.710260 16 H 2.898487 3.253111 2.484566 3.035005 2.663483 11 12 13 14 15 11 C 0.000000 12 C 1.376012 0.000000 13 H 1.070783 2.124108 0.000000 14 H 1.073766 2.124454 1.810354 0.000000 15 H 2.124325 1.073788 3.041334 2.441863 0.000000 16 H 2.124344 1.070805 2.446007 3.041458 1.810298 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 -0.428044 1.412096 0.494308 2 1 0 -0.124296 1.042930 1.452381 3 1 0 -0.357003 2.478079 0.381565 4 6 0 -1.293721 0.697120 -0.290750 5 1 0 -1.828768 1.206175 -1.071178 6 6 0 -1.293524 -0.697122 -0.290854 7 1 0 -1.828329 -1.206006 -1.071560 8 6 0 -0.427825 -1.412402 0.494167 9 1 0 -0.124301 -1.043862 1.452658 10 1 0 -0.356644 -2.478317 0.380823 11 6 0 1.529538 0.688189 -0.230380 12 6 0 1.529653 -0.687823 -0.230318 13 1 0 1.422952 1.222962 -1.151919 14 1 0 2.038142 1.221299 0.550702 15 1 0 2.038046 -1.220564 0.551182 16 1 0 1.423750 -1.223044 -1.151701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458158 3.6243681 2.3550315 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5623554289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603208392 A.U. after 11 cycles Convg = 0.5425D-08 -V/T = 2.0018 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 -0.000058811 -0.000043868 0.000083356 2 1 -0.000020723 -0.000066565 0.000009654 3 1 -0.000004991 -0.000005495 -0.000003081 4 6 -0.000046664 0.000050473 0.000010717 5 1 -0.000001631 -0.000001896 -0.000015134 6 6 0.000138126 0.000006520 0.000012884 7 1 0.000023536 -0.000007566 -0.000019315 8 6 -0.000052074 0.000040625 0.000058460 9 1 0.000012891 0.000006656 0.000032392 10 1 0.000002459 0.000000909 -0.000005980 11 6 0.000016771 0.000071297 -0.000087468 12 6 0.000025737 -0.000045948 -0.000095723 13 1 -0.000007626 -0.000007593 0.000039230 14 1 0.000015366 -0.000005216 -0.000027171 15 1 -0.000012471 0.000003418 0.000003476 16 1 -0.000029895 0.000004248 0.000003702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138126 RMS 0.000040950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105249 RMS 0.000015128 Search for a saddle point. Step number 19 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 10 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04999 0.00112 0.00527 0.00681 0.00778 Eigenvalues --- 0.01107 0.01173 0.01242 0.01484 0.01525 Eigenvalues --- 0.01775 0.01870 0.01997 0.02114 0.02387 Eigenvalues --- 0.02669 0.02950 0.03122 0.03411 0.04205 Eigenvalues --- 0.04822 0.05924 0.06286 0.06645 0.07311 Eigenvalues --- 0.07797 0.10041 0.11235 0.23947 0.24899 Eigenvalues --- 0.25944 0.27564 0.28710 0.29113 0.30516 Eigenvalues --- 0.38513 0.39959 0.40505 0.40649 0.41053 Eigenvalues --- 0.41484 0.52405 Eigenvectors required to have negative eigenvalues: R4 R18 R5 D76 D71 1 0.36520 0.35723 0.19435 -0.19219 0.17463 R6 D2 R19 R14 R10 1 0.17142 0.16701 0.16604 0.16594 0.16541 RFO step: Lambda0=7.259602760D-08 Lambda=-4.24500288D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035982 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02337 0.00003 0.00000 0.00012 0.00012 2.02350 R2 2.03010 0.00000 0.00000 0.00002 0.00002 2.03011 R3 2.58893 0.00007 0.00000 0.00003 0.00003 2.58896 R4 4.17511 -0.00002 0.00000 0.00060 0.00060 4.17572 R5 4.69475 0.00000 0.00000 0.00112 0.00112 4.69587 R6 4.67556 -0.00003 0.00000 -0.00088 -0.00088 4.67468 R7 4.50877 0.00000 0.00000 -0.00048 -0.00048 4.50829 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.63474 0.00011 0.00000 0.00055 0.00055 2.63529 R10 5.33643 0.00000 0.00000 0.00052 0.00052 5.33696 R11 5.47644 0.00001 0.00000 0.00159 0.00159 5.47802 R12 2.03045 0.00001 0.00000 0.00000 0.00000 2.03045 R13 2.58921 -0.00003 0.00000 -0.00030 -0.00030 2.58891 R14 5.33629 -0.00001 0.00000 0.00075 0.00075 5.33703 R15 5.47735 -0.00002 0.00000 0.00096 0.00096 5.47830 R16 2.02355 0.00001 0.00000 -0.00007 -0.00007 2.02349 R17 2.03010 0.00000 0.00000 0.00001 0.00001 2.03012 R18 4.17523 -0.00001 0.00000 0.00039 0.00039 4.17562 R19 4.67514 0.00000 0.00000 -0.00027 -0.00027 4.67487 R20 4.69515 -0.00001 0.00000 0.00033 0.00033 4.69548 R21 5.53138 0.00000 0.00000 -0.00124 -0.00124 5.53014 R22 4.50958 -0.00003 0.00000 -0.00164 -0.00164 4.50793 R23 2.60029 -0.00001 0.00000 -0.00024 -0.00024 2.60004 R24 2.02349 0.00001 0.00000 -0.00002 -0.00002 2.02346 R25 2.02912 0.00001 0.00000 -0.00003 -0.00003 2.02910 R26 2.02916 -0.00001 0.00000 -0.00006 -0.00006 2.02911 R27 2.02353 0.00000 0.00000 0.00001 0.00001 2.02354 A1 2.00123 -0.00002 0.00000 -0.00018 -0.00018 2.00105 A2 2.10839 0.00001 0.00000 0.00042 0.00042 2.10880 A3 1.93404 0.00000 0.00000 -0.00077 -0.00077 1.93327 A4 1.23476 -0.00001 0.00000 -0.00091 -0.00091 1.23385 A5 2.09381 0.00001 0.00000 -0.00007 -0.00007 2.09375 A6 1.80504 0.00001 0.00000 0.00019 0.00019 1.80522 A7 1.52751 0.00000 0.00000 0.00006 0.00006 1.52757 A8 1.58379 0.00001 0.00000 0.00035 0.00035 1.58414 A9 2.21762 -0.00001 0.00000 0.00004 0.00004 2.21765 A10 0.74746 0.00001 0.00000 -0.00002 -0.00002 0.74744 A11 2.07558 0.00000 0.00000 -0.00008 -0.00008 2.07551 A12 2.11979 0.00000 0.00000 0.00026 0.00026 2.12005 A13 2.06439 0.00000 0.00000 -0.00009 -0.00009 2.06430 A14 2.11166 0.00001 0.00000 0.00053 0.00053 2.11219 A15 1.73656 0.00000 0.00000 0.00062 0.00062 1.73718 A16 1.56749 0.00000 0.00000 -0.00004 -0.00004 1.56746 A17 1.75310 0.00000 0.00000 -0.00009 -0.00009 1.75301 A18 2.06417 0.00002 0.00000 0.00011 0.00011 2.06428 A19 2.12010 -0.00002 0.00000 -0.00001 -0.00001 2.12009 A20 1.56764 -0.00002 0.00000 -0.00011 -0.00011 1.56753 A21 1.75341 -0.00002 0.00000 -0.00015 -0.00015 1.75326 A22 2.07549 0.00000 0.00000 0.00002 0.00002 2.07551 A23 2.11152 0.00001 0.00000 0.00075 0.00075 2.11227 A24 1.73644 0.00001 0.00000 0.00082 0.00082 1.73726 A25 2.10861 0.00002 0.00000 0.00018 0.00018 2.10879 A26 2.09369 -0.00001 0.00000 0.00003 0.00003 2.09372 A27 2.21740 0.00001 0.00000 0.00028 0.00028 2.21768 A28 2.00110 -0.00001 0.00000 -0.00001 -0.00001 2.00109 A29 1.23467 -0.00001 0.00000 -0.00115 -0.00115 1.23351 A30 1.93423 -0.00001 0.00000 -0.00110 -0.00110 1.93313 A31 1.80503 0.00000 0.00000 0.00024 0.00024 1.80526 A32 1.58412 0.00000 0.00000 0.00029 0.00029 1.58441 A33 1.52713 0.00001 0.00000 0.00026 0.00026 1.52739 A34 0.74744 0.00000 0.00000 0.00005 0.00005 0.74749 A35 1.41935 0.00000 0.00000 0.00074 0.00074 1.42010 A36 1.05257 0.00002 0.00000 0.00032 0.00032 1.05289 A37 1.90468 0.00002 0.00000 0.00016 0.00016 1.90483 A38 0.82523 0.00002 0.00000 0.00009 0.00009 0.82532 A39 0.78244 0.00002 0.00000 0.00053 0.00053 0.78297 A40 1.72006 0.00002 0.00000 0.00031 0.00031 1.72036 A41 2.05300 0.00001 0.00000 0.00029 0.00029 2.05329 A42 1.30929 -0.00002 0.00000 -0.00109 -0.00109 1.30820 A43 0.98757 0.00001 0.00000 0.00009 0.00009 0.98766 A44 1.57404 0.00000 0.00000 0.00012 0.00012 1.57416 A45 2.08006 0.00001 0.00000 -0.00086 -0.00086 2.07920 A46 2.39518 0.00001 0.00000 0.00055 0.00055 2.39573 A47 1.71444 0.00000 0.00000 -0.00056 -0.00056 1.71389 A48 2.09378 0.00001 0.00000 0.00021 0.00021 2.09399 A49 2.09026 -0.00001 0.00000 -0.00013 -0.00013 2.09013 A50 2.01001 0.00000 0.00000 0.00004 0.00004 2.01005 A51 0.82536 0.00000 0.00000 -0.00004 -0.00004 0.82531 A52 1.57400 0.00002 0.00000 0.00003 0.00003 1.57403 A53 2.07981 0.00000 0.00000 -0.00053 -0.00053 2.07928 A54 1.90486 0.00001 0.00000 0.00006 0.00006 1.90493 A55 1.30865 0.00000 0.00000 -0.00055 -0.00054 1.30811 A56 2.05298 0.00001 0.00000 0.00008 0.00008 2.05307 A57 2.09002 -0.00001 0.00000 0.00009 0.00008 2.09010 A58 2.09415 -0.00001 0.00000 -0.00021 -0.00021 2.09394 A59 2.00985 0.00002 0.00000 0.00026 0.00026 2.01011 D1 2.79414 0.00000 0.00000 -0.00020 -0.00020 2.79394 D2 -0.58230 0.00000 0.00000 0.00025 0.00025 -0.58206 D3 0.09318 0.00000 0.00000 -0.00059 -0.00059 0.09259 D4 2.99993 -0.00001 0.00000 -0.00015 -0.00015 2.99978 D5 -1.94912 -0.00002 0.00000 -0.00112 -0.00112 -1.95023 D6 0.95763 -0.00002 0.00000 -0.00067 -0.00067 0.95695 D7 2.81327 0.00001 0.00000 0.00038 0.00038 2.81364 D8 -3.06401 -0.00001 0.00000 0.00017 0.00017 -3.06384 D9 -2.90800 0.00000 0.00000 -0.00064 -0.00064 -2.90864 D10 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00010 D11 -0.71507 0.00001 0.00000 0.00023 0.00023 -0.71484 D12 -1.04330 0.00000 0.00000 0.00028 0.00028 -1.04302 D13 0.00021 0.00000 0.00000 -0.00020 -0.00020 0.00001 D14 2.90835 -0.00001 0.00000 0.00039 0.00039 2.90874 D15 2.19313 0.00000 0.00000 0.00067 0.00067 2.19380 D16 1.86490 0.00000 0.00000 0.00072 0.00072 1.86562 D17 -2.19287 0.00000 0.00000 -0.00078 -0.00078 -2.19365 D18 0.71527 -0.00001 0.00000 -0.00019 -0.00019 0.71509 D19 0.00006 0.00000 0.00000 0.00009 0.00009 0.00015 D20 -0.32818 0.00000 0.00000 0.00014 0.00014 -0.32803 D21 -1.86451 0.00000 0.00000 -0.00086 -0.00086 -1.86537 D22 1.04363 -0.00001 0.00000 -0.00027 -0.00027 1.04337 D23 0.32842 0.00000 0.00000 0.00001 0.00001 0.32843 D24 0.00018 0.00000 0.00000 0.00006 0.00006 0.00025 D25 2.35752 -0.00001 0.00000 -0.00055 -0.00055 2.35697 D26 -2.93393 0.00001 0.00000 0.00011 0.00011 -2.93382 D27 -2.15411 0.00000 0.00000 -0.00026 -0.00026 -2.15437 D28 1.95131 0.00001 0.00000 0.00015 0.00015 1.95146 D29 -1.77167 -0.00001 0.00000 -0.00047 -0.00047 -1.77214 D30 -0.77993 0.00001 0.00000 0.00018 0.00018 -0.77975 D31 -0.00012 0.00000 0.00000 -0.00018 -0.00018 -0.00030 D32 -2.17788 0.00001 0.00000 0.00022 0.00022 -2.17766 D33 -1.03031 -0.00001 0.00000 -0.00037 -0.00037 -1.03067 D34 0.58262 0.00001 0.00000 -0.00068 -0.00068 0.58195 D35 -2.99971 0.00000 0.00000 -0.00017 -0.00017 -2.99988 D36 -0.95723 0.00001 0.00000 0.00062 0.00062 -0.95661 D37 -2.79389 0.00001 0.00000 -0.00007 -0.00007 -2.79396 D38 -0.09303 0.00000 0.00000 0.00043 0.00043 -0.09260 D39 1.94944 0.00000 0.00000 0.00122 0.00122 1.95067 D40 1.77209 0.00000 0.00000 0.00003 0.00003 1.77212 D41 -0.00012 0.00000 0.00000 -0.00018 -0.00018 -0.00030 D42 2.17723 0.00000 0.00000 -0.00027 -0.00027 2.17695 D43 -2.35732 0.00001 0.00000 0.00038 0.00038 -2.35694 D44 2.15366 0.00001 0.00000 0.00016 0.00016 2.15382 D45 -1.95218 0.00001 0.00000 0.00008 0.00008 -1.95210 D46 -1.32805 -0.00001 0.00000 0.00034 0.00034 -1.32771 D47 2.23235 0.00000 0.00000 -0.00015 -0.00015 2.23221 D48 0.80690 -0.00001 0.00000 0.00010 0.00010 0.80700 D49 0.53807 0.00000 0.00000 0.00011 0.00011 0.53818 D50 3.06336 0.00000 0.00000 -0.00018 -0.00018 3.06318 D51 -1.93737 -0.00002 0.00000 0.00007 0.00007 -1.93730 D52 1.66466 0.00001 0.00000 -0.00046 -0.00046 1.66420 D53 2.14576 0.00002 0.00000 -0.00034 -0.00034 2.14543 D54 1.08603 0.00000 0.00000 -0.00029 -0.00029 1.08574 D55 0.69413 -0.00001 0.00000 -0.00089 -0.00089 0.69324 D56 -3.10883 0.00001 0.00000 -0.00098 -0.00098 -3.10981 D57 0.37602 0.00001 0.00000 0.00000 0.00000 0.37602 D58 0.00012 0.00001 0.00000 0.00027 0.00027 0.00039 D59 -1.79295 0.00000 0.00000 0.00060 0.00060 -1.79235 D60 1.81089 0.00002 0.00000 0.00019 0.00019 1.81108 D61 0.81552 0.00002 0.00000 0.00017 0.00017 0.81569 D62 0.43963 0.00002 0.00000 0.00043 0.00043 0.44006 D63 -1.35344 0.00001 0.00000 0.00076 0.00076 -1.35268 D64 2.25040 0.00003 0.00000 0.00035 0.00035 2.25075 D65 0.00006 0.00000 0.00000 0.00009 0.00009 0.00015 D66 -0.37583 0.00000 0.00000 0.00036 0.00036 -0.37548 D67 -2.16890 -0.00001 0.00000 0.00068 0.00068 -2.16822 D68 1.43493 0.00000 0.00000 0.00028 0.00028 1.43521 D69 -1.43425 -0.00001 0.00000 -0.00062 -0.00062 -1.43487 D70 -1.81015 -0.00001 0.00000 -0.00035 -0.00035 -1.81050 D71 2.67997 -0.00002 0.00000 -0.00002 -0.00002 2.67995 D72 0.00062 0.00000 0.00000 -0.00043 -0.00043 0.00019 D73 2.16945 0.00001 0.00000 -0.00092 -0.00092 2.16852 D74 1.79355 0.00001 0.00000 -0.00066 -0.00066 1.79290 D75 0.00049 0.00000 0.00000 -0.00033 -0.00033 0.00016 D76 -2.67886 0.00001 0.00000 -0.00074 -0.00074 -2.67960 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001823 0.001800 NO RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-1.759520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.936956 -1.023837 0.562766 2 1 0 -2.566769 -1.998869 0.320151 3 1 0 -4.002072 -0.968115 0.691302 4 6 0 -2.228594 0.099678 0.226784 5 1 0 -2.741405 1.042746 0.180609 6 6 0 -0.834119 0.104722 0.215070 7 1 0 -0.329013 1.051483 0.160349 8 6 0 -0.112069 -1.013604 0.538912 9 1 0 -0.479235 -1.991289 0.302488 10 1 0 0.954635 -0.950133 0.649440 11 6 0 -2.193678 -1.423065 2.605044 12 6 0 -0.817853 -1.418463 2.593295 13 1 0 -2.728150 -0.583201 2.999404 14 1 0 -2.723223 -2.356651 2.635754 15 1 0 -0.281655 -2.348508 2.614759 16 1 0 -0.282379 -0.575039 2.978704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070789 0.000000 3 H 1.074290 1.805630 0.000000 4 C 1.370017 2.127670 2.121600 0.000000 5 H 2.110699 3.049819 2.427685 1.074470 0.000000 6 C 2.411734 2.727309 3.378418 1.394533 2.125751 7 H 3.357120 3.786521 4.225169 2.125736 2.412493 8 C 2.825006 2.654083 3.893253 2.411742 3.357136 9 H 2.654072 2.087623 3.688962 2.727294 3.786507 10 H 3.893253 3.688979 4.956916 3.378415 4.225172 11 C 2.209694 2.385683 2.672017 2.824196 3.501159 12 C 2.961313 2.926220 3.736260 3.145682 3.946981 13 H 2.484948 3.034561 2.664277 2.898845 3.254149 14 H 2.473734 2.348298 2.710051 3.475823 4.193325 15 H 3.607777 3.257180 4.409838 3.935303 4.845210 16 H 3.617313 3.783337 4.384385 3.437449 4.061203 6 7 8 9 10 6 C 0.000000 7 H 1.074468 0.000000 8 C 1.369993 2.110677 0.000000 9 H 2.127639 3.049792 1.070783 0.000000 10 H 2.121564 2.427638 1.074291 1.805648 0.000000 11 C 3.145554 3.946757 2.961361 2.926424 3.736299 12 C 2.824236 3.501260 2.209645 2.385495 2.672006 13 H 3.437020 4.060577 3.617064 3.783344 4.384048 14 H 3.935325 4.845126 3.608137 3.257776 4.410258 15 H 3.475926 4.193603 2.473837 2.348029 2.710414 16 H 2.898994 3.254362 2.484740 3.034246 2.663902 11 12 13 14 15 11 C 0.000000 12 C 1.375884 0.000000 13 H 1.070771 2.124105 0.000000 14 H 1.073753 2.124250 1.810357 0.000000 15 H 2.124235 1.073756 3.041315 2.441672 0.000000 16 H 2.124108 1.070811 2.445872 3.041295 1.810428 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 -0.428052 1.412455 0.494126 2 1 0 -0.123584 1.043733 1.452214 3 1 0 -0.357132 2.478419 0.381031 4 6 0 -1.293825 0.697216 -0.290612 5 1 0 -1.829397 1.206214 -1.070720 6 6 0 -1.293703 -0.697318 -0.290709 7 1 0 -1.829187 -1.206279 -1.070899 8 6 0 -0.427918 -1.412551 0.493982 9 1 0 -0.123525 -1.043889 1.452110 10 1 0 -0.356918 -2.478497 0.380758 11 6 0 1.529717 0.688029 -0.230509 12 6 0 1.529868 -0.687854 -0.230185 13 1 0 1.423692 1.222808 -1.152096 14 1 0 2.037620 1.221177 0.550985 15 1 0 2.037778 -1.220495 0.551655 16 1 0 1.424131 -1.223064 -1.151600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452711 3.6238643 2.3544388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5503423165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603208560 A.U. after 9 cycles Convg = 0.6376D-08 -V/T = 2.0018 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 0.000007166 0.000032384 -0.000025868 2 1 0.000003177 0.000003246 0.000007633 3 1 0.000000064 0.000002675 0.000002627 4 6 0.000037122 -0.000033268 0.000001333 5 1 0.000003235 -0.000000073 0.000008706 6 6 -0.000045877 -0.000011741 -0.000019012 7 1 -0.000001383 0.000000981 0.000007509 8 6 -0.000003356 0.000017287 -0.000024332 9 1 0.000000611 0.000000160 -0.000001167 10 1 -0.000001885 -0.000002162 0.000006336 11 6 0.000050870 -0.000021171 0.000007116 12 6 -0.000042755 0.000016865 0.000035769 13 1 -0.000008762 0.000015309 0.000003251 14 1 -0.000002673 -0.000006686 -0.000004075 15 1 0.000005398 -0.000000567 -0.000000076 16 1 -0.000000952 -0.000013238 -0.000005750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050870 RMS 0.000017770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046142 RMS 0.000005862 Search for a saddle point. Step number 20 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 10 11 12 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05148 0.00139 0.00539 0.00712 0.00787 Eigenvalues --- 0.01098 0.01168 0.01231 0.01476 0.01496 Eigenvalues --- 0.01782 0.01854 0.01987 0.02106 0.02350 Eigenvalues --- 0.02656 0.02946 0.03116 0.03410 0.04193 Eigenvalues --- 0.04829 0.05924 0.06290 0.06650 0.07357 Eigenvalues --- 0.07825 0.10035 0.11258 0.24094 0.25005 Eigenvalues --- 0.26052 0.27568 0.28737 0.29116 0.30530 Eigenvalues --- 0.38512 0.39988 0.40506 0.40650 0.41053 Eigenvalues --- 0.41515 0.52388 Eigenvectors required to have negative eigenvalues: R4 R18 D76 R5 D71 1 0.35889 0.35829 -0.19560 0.19432 0.18085 R14 D2 R10 D34 R19 1 0.17087 0.16882 0.16432 -0.16377 0.15893 RFO step: Lambda0=1.113857106D-08 Lambda=-2.62283317D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010915 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R2 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R3 2.58896 -0.00002 0.00000 0.00000 0.00000 2.58896 R4 4.17572 0.00000 0.00000 -0.00018 -0.00018 4.17554 R5 4.69587 0.00000 0.00000 -0.00009 -0.00009 4.69578 R6 4.67468 0.00001 0.00000 -0.00001 -0.00001 4.67467 R7 4.50829 0.00000 0.00000 -0.00016 -0.00016 4.50812 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.63529 -0.00005 0.00000 -0.00017 -0.00017 2.63511 R10 5.33696 0.00000 0.00000 0.00000 0.00000 5.33696 R11 5.47802 0.00000 0.00000 0.00032 0.00032 5.47834 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.58891 -0.00001 0.00000 0.00006 0.00006 2.58897 R14 5.33703 0.00000 0.00000 -0.00011 -0.00011 5.33692 R15 5.47830 0.00000 0.00000 0.00000 0.00000 5.47830 R16 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R17 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R18 4.17562 0.00001 0.00000 -0.00023 -0.00023 4.17539 R19 4.67487 0.00000 0.00000 -0.00030 -0.00030 4.67458 R20 4.69548 0.00000 0.00000 0.00004 0.00004 4.69552 R21 5.53014 -0.00001 0.00000 -0.00015 -0.00015 5.52999 R22 4.50793 0.00001 0.00000 0.00014 0.00014 4.50807 R23 2.60004 -0.00003 0.00000 0.00002 0.00002 2.60006 R24 2.02346 0.00001 0.00000 0.00007 0.00007 2.02354 R25 2.02910 0.00000 0.00000 0.00002 0.00002 2.02912 R26 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R27 2.02354 -0.00001 0.00000 -0.00004 -0.00004 2.02350 A1 2.00105 0.00000 0.00000 0.00002 0.00002 2.00107 A2 2.10880 0.00000 0.00000 -0.00003 -0.00003 2.10877 A3 1.93327 0.00000 0.00000 0.00000 0.00000 1.93326 A4 1.23385 0.00000 0.00000 -0.00010 -0.00010 1.23375 A5 2.09375 0.00000 0.00000 -0.00002 -0.00002 2.09373 A6 1.80522 0.00000 0.00000 -0.00002 -0.00002 1.80520 A7 1.52757 0.00000 0.00000 -0.00013 -0.00013 1.52744 A8 1.58414 0.00000 0.00000 0.00009 0.00009 1.58423 A9 2.21765 0.00000 0.00000 0.00006 0.00006 2.21772 A10 0.74744 0.00000 0.00000 0.00003 0.00003 0.74747 A11 2.07551 0.00000 0.00000 -0.00003 -0.00003 2.07548 A12 2.12005 0.00001 0.00000 0.00003 0.00003 2.12008 A13 2.06430 0.00000 0.00000 -0.00002 -0.00002 2.06428 A14 2.11219 0.00000 0.00000 -0.00004 -0.00004 2.11215 A15 1.73718 0.00000 0.00000 -0.00004 -0.00004 1.73714 A16 1.56746 0.00000 0.00000 0.00004 0.00004 1.56750 A17 1.75301 0.00000 0.00000 0.00010 0.00010 1.75311 A18 2.06428 0.00000 0.00000 0.00000 0.00000 2.06428 A19 2.12009 0.00000 0.00000 -0.00003 -0.00003 2.12006 A20 1.56753 0.00000 0.00000 0.00000 0.00000 1.56753 A21 1.75326 0.00000 0.00000 -0.00007 -0.00007 1.75319 A22 2.07551 0.00000 0.00000 -0.00002 -0.00002 2.07549 A23 2.11227 0.00000 0.00000 -0.00015 -0.00015 2.11212 A24 1.73726 0.00000 0.00000 -0.00014 -0.00014 1.73711 A25 2.10879 0.00000 0.00000 -0.00006 -0.00006 2.10873 A26 2.09372 0.00000 0.00000 0.00003 0.00003 2.09375 A27 2.21768 0.00000 0.00000 0.00008 0.00008 2.21776 A28 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00107 A29 1.23351 0.00000 0.00000 0.00024 0.00024 1.23375 A30 1.93313 0.00000 0.00000 0.00019 0.00019 1.93331 A31 1.80526 0.00000 0.00000 -0.00012 -0.00012 1.80514 A32 1.58441 0.00000 0.00000 -0.00021 -0.00021 1.58421 A33 1.52739 0.00000 0.00000 -0.00005 -0.00005 1.52733 A34 0.74749 0.00000 0.00000 0.00000 0.00000 0.74749 A35 1.42010 0.00000 0.00000 -0.00006 -0.00006 1.42004 A36 1.05289 -0.00001 0.00000 0.00002 0.00002 1.05291 A37 1.90483 0.00000 0.00000 0.00002 0.00002 1.90486 A38 0.82532 0.00000 0.00000 0.00000 0.00000 0.82532 A39 0.78297 -0.00001 0.00000 0.00002 0.00002 0.78299 A40 1.72036 0.00000 0.00000 0.00013 0.00013 1.72049 A41 2.05329 0.00000 0.00000 0.00001 0.00001 2.05329 A42 1.30820 0.00000 0.00000 -0.00004 -0.00004 1.30817 A43 0.98766 -0.00001 0.00000 -0.00001 -0.00001 0.98766 A44 1.57416 0.00000 0.00000 -0.00008 -0.00008 1.57408 A45 2.07920 0.00000 0.00000 0.00005 0.00005 2.07925 A46 2.39573 0.00000 0.00000 0.00020 0.00020 2.39593 A47 1.71389 0.00000 0.00000 -0.00018 -0.00018 1.71371 A48 2.09399 0.00000 0.00000 -0.00004 -0.00004 2.09395 A49 2.09013 0.00000 0.00000 -0.00002 -0.00002 2.09011 A50 2.01005 0.00000 0.00000 0.00001 0.00001 2.01006 A51 0.82531 0.00000 0.00000 0.00001 0.00001 0.82532 A52 1.57403 0.00000 0.00000 0.00005 0.00005 1.57408 A53 2.07928 0.00000 0.00000 -0.00002 -0.00002 2.07926 A54 1.90493 0.00000 0.00000 -0.00003 -0.00003 1.90490 A55 1.30811 0.00000 0.00000 0.00004 0.00004 1.30815 A56 2.05307 0.00000 0.00000 0.00016 0.00016 2.05323 A57 2.09010 0.00000 0.00000 -0.00001 -0.00001 2.09009 A58 2.09394 0.00000 0.00000 0.00005 0.00005 2.09398 A59 2.01011 0.00000 0.00000 -0.00006 -0.00006 2.01005 D1 2.79394 0.00000 0.00000 0.00002 0.00002 2.79396 D2 -0.58206 0.00000 0.00000 -0.00009 -0.00009 -0.58215 D3 0.09259 0.00000 0.00000 0.00008 0.00008 0.09267 D4 2.99978 0.00000 0.00000 -0.00003 -0.00003 2.99975 D5 -1.95023 0.00000 0.00000 -0.00011 -0.00011 -1.95034 D6 0.95695 0.00000 0.00000 -0.00022 -0.00022 0.95673 D7 2.81364 0.00000 0.00000 0.00004 0.00004 2.81369 D8 -3.06384 0.00000 0.00000 0.00031 0.00031 -3.06353 D9 -2.90864 0.00000 0.00000 0.00015 0.00015 -2.90849 D10 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00001 D11 -0.71484 0.00000 0.00000 -0.00004 -0.00004 -0.71488 D12 -1.04302 0.00000 0.00000 -0.00007 -0.00007 -1.04309 D13 0.00001 0.00000 0.00000 0.00004 0.00004 0.00004 D14 2.90874 0.00000 0.00000 -0.00019 -0.00019 2.90855 D15 2.19380 0.00000 0.00000 -0.00015 -0.00015 2.19365 D16 1.86562 0.00000 0.00000 -0.00018 -0.00018 1.86544 D17 -2.19365 0.00000 0.00000 0.00007 0.00007 -2.19358 D18 0.71509 0.00000 0.00000 -0.00016 -0.00016 0.71493 D19 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D20 -0.32803 0.00000 0.00000 -0.00015 -0.00015 -0.32818 D21 -1.86537 0.00001 0.00000 0.00003 0.00003 -1.86533 D22 1.04337 0.00000 0.00000 -0.00020 -0.00020 1.04317 D23 0.32843 0.00000 0.00000 -0.00015 -0.00015 0.32828 D24 0.00025 0.00000 0.00000 -0.00018 -0.00018 0.00006 D25 2.35697 0.00000 0.00000 0.00000 0.00000 2.35697 D26 -2.93382 0.00000 0.00000 0.00003 0.00003 -2.93379 D27 -2.15437 0.00000 0.00000 0.00025 0.00025 -2.15412 D28 1.95146 0.00000 0.00000 0.00032 0.00032 1.95177 D29 -1.77214 0.00000 0.00000 -0.00002 -0.00002 -1.77216 D30 -0.77975 0.00000 0.00000 0.00001 0.00001 -0.77974 D31 -0.00030 0.00000 0.00000 0.00024 0.00024 -0.00007 D32 -2.17766 0.00000 0.00000 0.00030 0.00030 -2.17736 D33 -1.03067 0.00000 0.00000 -0.00017 -0.00017 -1.03085 D34 0.58195 0.00000 0.00000 0.00025 0.00025 0.58219 D35 -2.99988 0.00000 0.00000 0.00014 0.00014 -2.99974 D36 -0.95661 0.00000 0.00000 -0.00008 -0.00008 -0.95669 D37 -2.79396 0.00000 0.00000 0.00002 0.00002 -2.79395 D38 -0.09260 0.00000 0.00000 -0.00009 -0.00009 -0.09269 D39 1.95067 0.00000 0.00000 -0.00031 -0.00031 1.95036 D40 1.77212 0.00000 0.00000 0.00000 0.00000 1.77212 D41 -0.00030 0.00000 0.00000 0.00024 0.00024 -0.00007 D42 2.17695 0.00000 0.00000 0.00024 0.00024 2.17720 D43 -2.35694 0.00000 0.00000 -0.00006 -0.00006 -2.35700 D44 2.15382 0.00000 0.00000 0.00018 0.00018 2.15400 D45 -1.95210 0.00000 0.00000 0.00018 0.00018 -1.95192 D46 -1.32771 0.00000 0.00000 -0.00016 -0.00016 -1.32787 D47 2.23221 0.00000 0.00000 -0.00007 -0.00007 2.23213 D48 0.80700 0.00000 0.00000 0.00004 0.00004 0.80705 D49 0.53818 0.00000 0.00000 -0.00010 -0.00010 0.53808 D50 3.06318 0.00000 0.00000 0.00025 0.00025 3.06344 D51 -1.93730 0.00001 0.00000 -0.00015 -0.00015 -1.93745 D52 1.66420 -0.00001 0.00000 -0.00001 -0.00001 1.66420 D53 2.14543 0.00000 0.00000 0.00001 0.00001 2.14544 D54 1.08574 0.00000 0.00000 0.00001 0.00001 1.08575 D55 0.69324 0.00000 0.00000 0.00020 0.00020 0.69344 D56 -3.10981 -0.00001 0.00000 0.00019 0.00019 -3.10962 D57 0.37602 -0.00001 0.00000 -0.00023 -0.00023 0.37579 D58 0.00039 0.00000 0.00000 -0.00033 -0.00033 0.00007 D59 -1.79235 0.00000 0.00000 -0.00023 -0.00023 -1.79258 D60 1.81108 0.00000 0.00000 -0.00013 -0.00013 1.81095 D61 0.81569 0.00000 0.00000 -0.00015 -0.00015 0.81553 D62 0.44006 0.00000 0.00000 -0.00025 -0.00025 0.43981 D63 -1.35268 0.00000 0.00000 -0.00016 -0.00016 -1.35284 D64 2.25075 0.00000 0.00000 -0.00006 -0.00006 2.25069 D65 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D66 -0.37548 0.00000 0.00000 -0.00022 -0.00022 -0.37569 D67 -2.16822 0.00000 0.00000 -0.00012 -0.00012 -2.16834 D68 1.43521 0.00000 0.00000 -0.00003 -0.00003 1.43518 D69 -1.43487 0.00000 0.00000 -0.00025 -0.00025 -1.43512 D70 -1.81050 0.00000 0.00000 -0.00035 -0.00035 -1.81084 D71 2.67995 0.00000 0.00000 -0.00025 -0.00025 2.67969 D72 0.00019 0.00000 0.00000 -0.00016 -0.00016 0.00003 D73 2.16852 0.00000 0.00000 -0.00012 -0.00012 2.16840 D74 1.79290 0.00000 0.00000 -0.00022 -0.00022 1.79267 D75 0.00016 0.00000 0.00000 -0.00013 -0.00013 0.00003 D76 -2.67960 0.00000 0.00000 -0.00003 -0.00003 -2.67963 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-7.545022D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.37 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2097 -DE/DX = 0.0 ! ! R5 R(1,13) 2.4849 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4737 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3857 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0745 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3945 -DE/DX = 0.0 ! ! R10 R(4,11) 2.8242 -DE/DX = 0.0 ! ! R11 R(4,13) 2.8988 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0745 -DE/DX = 0.0 ! ! R13 R(6,8) 1.37 -DE/DX = 0.0 ! ! R14 R(6,12) 2.8242 -DE/DX = 0.0 ! ! R15 R(6,16) 2.899 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0708 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R18 R(8,12) 2.2096 -DE/DX = 0.0 ! ! R19 R(8,15) 2.4738 -DE/DX = 0.0 ! ! R20 R(8,16) 2.4847 -DE/DX = 0.0 ! ! R21 R(9,11) 2.9264 -DE/DX = 0.0 ! ! R22 R(9,12) 2.3855 -DE/DX = 0.0 ! ! R23 R(11,12) 1.3759 -DE/DX = 0.0 ! ! R24 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R25 R(11,14) 1.0738 -DE/DX = 0.0 ! ! R26 R(12,15) 1.0738 -DE/DX = 0.0 ! ! R27 R(12,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6517 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8254 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.7681 -DE/DX = 0.0 ! ! A4 A(2,1,14) 70.6945 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9628 -DE/DX = 0.0 ! ! A6 A(3,1,11) 103.4317 -DE/DX = 0.0 ! ! A7 A(3,1,13) 87.5235 -DE/DX = 0.0 ! ! A8 A(3,1,14) 90.7646 -DE/DX = 0.0 ! ! A9 A(4,1,14) 127.0622 -DE/DX = 0.0 ! ! A10 A(13,1,14) 42.8253 -DE/DX = 0.0 ! ! A11 A(1,4,5) 118.9177 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.4699 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.2756 -DE/DX = 0.0 ! ! A14 A(5,4,11) 121.0194 -DE/DX = 0.0 ! ! A15 A(5,4,13) 99.5331 -DE/DX = 0.0 ! ! A16 A(6,4,11) 89.8087 -DE/DX = 0.0 ! ! A17 A(6,4,13) 100.4402 -DE/DX = 0.0 ! ! A18 A(4,6,7) 118.2743 -DE/DX = 0.0 ! ! A19 A(4,6,8) 121.4723 -DE/DX = 0.0 ! ! A20 A(4,6,12) 89.8129 -DE/DX = 0.0 ! ! A21 A(4,6,16) 100.4546 -DE/DX = 0.0 ! ! A22 A(7,6,8) 118.9177 -DE/DX = 0.0 ! ! A23 A(7,6,12) 121.0243 -DE/DX = 0.0 ! ! A24 A(7,6,16) 99.5375 -DE/DX = 0.0 ! ! A25 A(6,8,9) 120.8248 -DE/DX = 0.0 ! ! A26 A(6,8,10) 119.9613 -DE/DX = 0.0 ! ! A27 A(6,8,15) 127.0639 -DE/DX = 0.0 ! ! A28 A(9,8,10) 114.6538 -DE/DX = 0.0 ! ! A29 A(9,8,15) 70.675 -DE/DX = 0.0 ! ! A30 A(9,8,16) 110.7601 -DE/DX = 0.0 ! ! A31 A(10,8,12) 103.434 -DE/DX = 0.0 ! ! A32 A(10,8,15) 90.7802 -DE/DX = 0.0 ! ! A33 A(10,8,16) 87.513 -DE/DX = 0.0 ! ! A34 A(15,8,16) 42.828 -DE/DX = 0.0 ! ! A35 A(8,9,11) 81.3656 -DE/DX = 0.0 ! ! A36 A(1,11,9) 60.3263 -DE/DX = 0.0 ! ! A37 A(1,11,12) 109.139 -DE/DX = 0.0 ! ! A38 A(2,11,4) 47.2873 -DE/DX = 0.0 ! ! A39 A(2,11,9) 44.8611 -DE/DX = 0.0 ! ! A40 A(2,11,12) 98.5695 -DE/DX = 0.0 ! ! A41 A(2,11,13) 117.6446 -DE/DX = 0.0 ! ! A42 A(2,11,14) 74.9545 -DE/DX = 0.0 ! ! A43 A(4,11,9) 56.5888 -DE/DX = 0.0 ! ! A44 A(4,11,12) 90.193 -DE/DX = 0.0 ! ! A45 A(4,11,14) 119.1293 -DE/DX = 0.0 ! ! A46 A(9,11,13) 137.2653 -DE/DX = 0.0 ! ! A47 A(9,11,14) 98.1986 -DE/DX = 0.0 ! ! A48 A(12,11,13) 119.9767 -DE/DX = 0.0 ! ! A49 A(12,11,14) 119.7557 -DE/DX = 0.0 ! ! A50 A(13,11,14) 115.1676 -DE/DX = 0.0 ! ! A51 A(6,12,9) 47.287 -DE/DX = 0.0 ! ! A52 A(6,12,11) 90.1854 -DE/DX = 0.0 ! ! A53 A(6,12,15) 119.1339 -DE/DX = 0.0 ! ! A54 A(8,12,11) 109.1443 -DE/DX = 0.0 ! ! A55 A(9,12,15) 74.949 -DE/DX = 0.0 ! ! A56 A(9,12,16) 117.632 -DE/DX = 0.0 ! ! A57 A(11,12,15) 119.754 -DE/DX = 0.0 ! ! A58 A(11,12,16) 119.9737 -DE/DX = 0.0 ! ! A59 A(15,12,16) 115.171 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 160.081 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.3494 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 5.3052 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 171.8748 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -111.7401 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 54.8295 -DE/DX = 0.0 ! ! D7 D(3,1,11,9) 161.2099 -DE/DX = 0.0 ! ! D8 D(3,1,11,12) -175.5453 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) -166.6526 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) 0.0056 -DE/DX = 0.0 ! ! D11 D(1,4,6,12) -40.9574 -DE/DX = 0.0 ! ! D12 D(1,4,6,16) -59.7609 -DE/DX = 0.0 ! ! D13 D(5,4,6,7) 0.0004 -DE/DX = 0.0 ! ! D14 D(5,4,6,8) 166.6585 -DE/DX = 0.0 ! ! D15 D(5,4,6,12) 125.6955 -DE/DX = 0.0 ! ! D16 D(5,4,6,16) 106.892 -DE/DX = 0.0 ! ! D17 D(11,4,6,7) -125.6866 -DE/DX = 0.0 ! ! D18 D(11,4,6,8) 40.9715 -DE/DX = 0.0 ! ! D19 D(11,4,6,12) 0.0085 -DE/DX = 0.0 ! ! D20 D(11,4,6,16) -18.795 -DE/DX = 0.0 ! ! D21 D(13,4,6,7) -106.8776 -DE/DX = 0.0 ! ! D22 D(13,4,6,8) 59.7806 -DE/DX = 0.0 ! ! D23 D(13,4,6,12) 18.8176 -DE/DX = 0.0 ! ! D24 D(13,4,6,16) 0.0141 -DE/DX = 0.0 ! ! D25 D(5,4,11,2) 135.0446 -DE/DX = 0.0 ! ! D26 D(5,4,11,9) -168.0956 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) -123.4365 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 111.8103 -DE/DX = 0.0 ! ! D29 D(6,4,11,2) -101.5363 -DE/DX = 0.0 ! ! D30 D(6,4,11,9) -44.6766 -DE/DX = 0.0 ! ! D31 D(6,4,11,12) -0.0174 -DE/DX = 0.0 ! ! D32 D(6,4,11,14) -124.7706 -DE/DX = 0.0 ! ! D33 D(11,4,13,1) -59.0532 -DE/DX = 0.0 ! ! D34 D(4,6,8,9) 33.343 -DE/DX = 0.0 ! ! D35 D(4,6,8,10) -171.8804 -DE/DX = 0.0 ! ! D36 D(4,6,8,15) -54.8096 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) -160.0823 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) -5.3057 -DE/DX = 0.0 ! ! D39 D(7,6,8,15) 111.7651 -DE/DX = 0.0 ! ! D40 D(4,6,12,9) 101.5349 -DE/DX = 0.0 ! ! D41 D(4,6,12,11) -0.0174 -DE/DX = 0.0 ! ! D42 D(4,6,12,15) 124.7303 -DE/DX = 0.0 ! ! D43 D(7,6,12,9) -135.0427 -DE/DX = 0.0 ! ! D44 D(7,6,12,11) 123.4049 -DE/DX = 0.0 ! ! D45 D(7,6,12,15) -111.8473 -DE/DX = 0.0 ! ! D46 D(6,8,9,11) -76.0723 -DE/DX = 0.0 ! ! D47 D(10,8,9,11) 127.8959 -DE/DX = 0.0 ! ! D48 D(15,8,9,11) 46.2377 -DE/DX = 0.0 ! ! D49 D(16,8,9,11) 30.8352 -DE/DX = 0.0 ! ! D50 D(10,8,12,11) 175.5074 -DE/DX = 0.0 ! ! D51 D(12,8,16,6) -110.9992 -DE/DX = 0.0 ! ! D52 D(8,9,11,1) 95.3518 -DE/DX = 0.0 ! ! D53 D(8,9,11,2) 122.9239 -DE/DX = 0.0 ! ! D54 D(8,9,11,4) 62.2082 -DE/DX = 0.0 ! ! D55 D(8,9,11,13) 39.7198 -DE/DX = 0.0 ! ! D56 D(8,9,11,14) -178.1792 -DE/DX = 0.0 ! ! D57 D(1,11,12,6) 21.5444 -DE/DX = 0.0 ! ! D58 D(1,11,12,8) 0.0226 -DE/DX = 0.0 ! ! D59 D(1,11,12,15) -102.6939 -DE/DX = 0.0 ! ! D60 D(1,11,12,16) 103.7672 -DE/DX = 0.0 ! ! D61 D(2,11,12,6) 46.7354 -DE/DX = 0.0 ! ! D62 D(2,11,12,8) 25.2136 -DE/DX = 0.0 ! ! D63 D(2,11,12,15) -77.5029 -DE/DX = 0.0 ! ! D64 D(2,11,12,16) 128.9583 -DE/DX = 0.0 ! ! D65 D(4,11,12,6) 0.0086 -DE/DX = 0.0 ! ! D66 D(4,11,12,8) -21.5132 -DE/DX = 0.0 ! ! D67 D(4,11,12,15) -124.2297 -DE/DX = 0.0 ! ! D68 D(4,11,12,16) 82.2315 -DE/DX = 0.0 ! ! D69 D(13,11,12,6) -82.212 -DE/DX = 0.0 ! ! D70 D(13,11,12,8) -103.7338 -DE/DX = 0.0 ! ! D71 D(13,11,12,15) 153.5497 -DE/DX = 0.0 ! ! D72 D(13,11,12,16) 0.0109 -DE/DX = 0.0 ! ! D73 D(14,11,12,6) 124.2472 -DE/DX = 0.0 ! ! D74 D(14,11,12,8) 102.7254 -DE/DX = 0.0 ! ! D75 D(14,11,12,15) 0.009 -DE/DX = 0.0 ! ! D76 D(14,11,12,16) -153.5299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.936956 -1.023837 0.562766 2 1 0 -2.566769 -1.998869 0.320151 3 1 0 -4.002072 -0.968115 0.691302 4 6 0 -2.228594 0.099678 0.226784 5 1 0 -2.741405 1.042746 0.180609 6 6 0 -0.834119 0.104722 0.215070 7 1 0 -0.329013 1.051483 0.160349 8 6 0 -0.112069 -1.013604 0.538912 9 1 0 -0.479235 -1.991289 0.302488 10 1 0 0.954635 -0.950133 0.649440 11 6 0 -2.193678 -1.423065 2.605044 12 6 0 -0.817853 -1.418463 2.593295 13 1 0 -2.728150 -0.583201 2.999404 14 1 0 -2.723223 -2.356651 2.635754 15 1 0 -0.281655 -2.348508 2.614759 16 1 0 -0.282379 -0.575039 2.978704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070789 0.000000 3 H 1.074290 1.805630 0.000000 4 C 1.370017 2.127670 2.121600 0.000000 5 H 2.110699 3.049819 2.427685 1.074470 0.000000 6 C 2.411734 2.727309 3.378418 1.394533 2.125751 7 H 3.357120 3.786521 4.225169 2.125736 2.412493 8 C 2.825006 2.654083 3.893253 2.411742 3.357136 9 H 2.654072 2.087623 3.688962 2.727294 3.786507 10 H 3.893253 3.688979 4.956916 3.378415 4.225172 11 C 2.209694 2.385683 2.672017 2.824196 3.501159 12 C 2.961313 2.926220 3.736260 3.145682 3.946981 13 H 2.484948 3.034561 2.664277 2.898845 3.254149 14 H 2.473734 2.348298 2.710051 3.475823 4.193325 15 H 3.607777 3.257180 4.409838 3.935303 4.845210 16 H 3.617313 3.783337 4.384385 3.437449 4.061203 6 7 8 9 10 6 C 0.000000 7 H 1.074468 0.000000 8 C 1.369993 2.110677 0.000000 9 H 2.127639 3.049792 1.070783 0.000000 10 H 2.121564 2.427638 1.074291 1.805648 0.000000 11 C 3.145554 3.946757 2.961361 2.926424 3.736299 12 C 2.824236 3.501260 2.209645 2.385495 2.672006 13 H 3.437020 4.060577 3.617064 3.783344 4.384048 14 H 3.935325 4.845126 3.608137 3.257776 4.410258 15 H 3.475926 4.193603 2.473837 2.348029 2.710414 16 H 2.898994 3.254362 2.484740 3.034246 2.663902 11 12 13 14 15 11 C 0.000000 12 C 1.375884 0.000000 13 H 1.070771 2.124105 0.000000 14 H 1.073753 2.124250 1.810357 0.000000 15 H 2.124235 1.073756 3.041315 2.441672 0.000000 16 H 2.124108 1.070811 2.445872 3.041295 1.810428 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 -0.428052 1.412455 0.494126 2 1 0 -0.123584 1.043733 1.452214 3 1 0 -0.357132 2.478419 0.381031 4 6 0 -1.293825 0.697216 -0.290612 5 1 0 -1.829397 1.206214 -1.070720 6 6 0 -1.293703 -0.697318 -0.290709 7 1 0 -1.829187 -1.206279 -1.070899 8 6 0 -0.427918 -1.412551 0.493982 9 1 0 -0.123525 -1.043889 1.452110 10 1 0 -0.356918 -2.478497 0.380758 11 6 0 1.529717 0.688029 -0.230509 12 6 0 1.529868 -0.687854 -0.230185 13 1 0 1.423692 1.222808 -1.152096 14 1 0 2.037620 1.221177 0.550985 15 1 0 2.037778 -1.220495 0.551655 16 1 0 1.424131 -1.223064 -1.151600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452711 3.6238643 2.3544388 ********************************************************************** 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 -- -11.17187 -11.17140 -11.16235 -11.16211 -11.15596 Alpha occ. eigenvalues -- -11.15556 -1.09750 -1.01489 -0.97892 -0.84875 Alpha occ. eigenvalues -- -0.79316 -0.71239 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56498 -0.51452 -0.50038 -0.48111 Alpha occ. eigenvalues -- -0.47756 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14240 0.17295 0.26626 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33553 0.35652 0.39609 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44670 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60224 0.66367 0.83945 0.88186 0.92841 Alpha virt. eigenvalues -- 0.97469 1.00368 1.00718 1.02724 1.06611 Alpha virt. eigenvalues -- 1.08580 1.08636 1.10663 1.12706 1.18701 Alpha virt. eigenvalues -- 1.20793 1.30191 1.31989 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37296 1.38083 1.39957 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47230 1.52610 1.57278 1.63114 1.67556 Alpha virt. eigenvalues -- 1.78616 1.88038 1.92903 2.21311 2.29891 Alpha virt. eigenvalues -- 2.77286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307943 0.400320 0.391031 0.464877 -0.038989 -0.101926 2 H 0.400320 0.464867 -0.024175 -0.053645 0.001903 0.000358 3 H 0.391031 -0.024175 0.470319 -0.046104 -0.002545 0.003347 4 C 0.464877 -0.053645 -0.046104 5.237707 0.406080 0.426704 5 H -0.038989 0.001903 -0.002545 0.406080 0.451157 -0.038907 6 C -0.101926 0.000358 0.003347 0.426704 -0.038907 5.237725 7 H 0.002419 0.000042 -0.000044 -0.038908 -0.001632 0.406080 8 C -0.029670 -0.000047 0.000194 -0.101919 0.002419 0.464871 9 H -0.000047 0.004265 -0.000035 0.000358 0.000042 -0.053648 10 H 0.000194 -0.000035 -0.000001 0.003347 -0.000044 -0.046108 11 C 0.057101 -0.018147 -0.005127 -0.028682 0.000678 -0.023487 12 C -0.016151 -0.004679 0.000407 -0.023478 -0.000030 -0.028681 13 H -0.010051 0.000590 -0.000222 -0.003433 0.000067 0.000717 14 H -0.010768 -0.001611 -0.000034 0.000490 -0.000006 0.000116 15 H 0.001089 0.000160 -0.000009 0.000116 0.000001 0.000491 16 H 0.000841 0.000012 -0.000011 0.000716 0.000006 -0.003436 7 8 9 10 11 12 1 C 0.002419 -0.029670 -0.000047 0.000194 0.057101 -0.016151 2 H 0.000042 -0.000047 0.004265 -0.000035 -0.018147 -0.004679 3 H -0.000044 0.000194 -0.000035 -0.000001 -0.005127 0.000407 4 C -0.038908 -0.101919 0.000358 0.003347 -0.028682 -0.023478 5 H -0.001632 0.002419 0.000042 -0.000044 0.000678 -0.000030 6 C 0.406080 0.464871 -0.053648 -0.046108 -0.023487 -0.028681 7 H 0.451158 -0.038991 0.001903 -0.002545 -0.000030 0.000678 8 C -0.038991 5.307971 0.400326 0.391036 -0.016149 0.057079 9 H 0.001903 0.400326 0.464853 -0.024171 -0.004676 -0.018153 10 H -0.002545 0.391036 -0.024171 0.470314 0.000407 -0.005128 11 C -0.000030 -0.016149 -0.004676 0.000407 5.343523 0.439515 12 C 0.000678 0.057079 -0.018153 -0.005128 0.439515 5.343568 13 H 0.000006 0.000840 0.000012 -0.000011 0.396624 -0.046146 14 H 0.000001 0.001089 0.000160 -0.000009 0.392404 -0.049500 15 H -0.000006 -0.010766 -0.001611 -0.000034 -0.049503 0.392405 16 H 0.000067 -0.010059 0.000590 -0.000223 -0.046149 0.396627 13 14 15 16 1 C -0.010051 -0.010768 0.001089 0.000841 2 H 0.000590 -0.001611 0.000160 0.000012 3 H -0.000222 -0.000034 -0.000009 -0.000011 4 C -0.003433 0.000490 0.000116 0.000716 5 H 0.000067 -0.000006 0.000001 0.000006 6 C 0.000717 0.000116 0.000491 -0.003436 7 H 0.000006 0.000001 -0.000006 0.000067 8 C 0.000840 0.001089 -0.010766 -0.010059 9 H 0.000012 0.000160 -0.001611 0.000590 10 H -0.000011 -0.000009 -0.000034 -0.000223 11 C 0.396624 0.392404 -0.049503 -0.046149 12 C -0.046146 -0.049500 0.392405 0.396627 13 H 0.461719 -0.024576 0.002164 -0.002517 14 H -0.024576 0.478587 -0.002414 0.002164 15 H 0.002164 -0.002414 0.478593 -0.024572 16 H -0.002517 0.002164 -0.024572 0.461722 Mulliken atomic charges: 1 1 C -0.418213 2 H 0.229822 3 H 0.213008 4 C -0.244226 5 H 0.219801 6 C -0.244216 7 H 0.219801 8 C -0.418225 9 H 0.229832 10 H 0.213008 11 C -0.438301 12 C -0.438335 13 H 0.224216 14 H 0.213909 15 H 0.213897 16 H 0.224222 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024617 4 C -0.024425 6 C -0.024415 8 C 0.024616 11 C -0.000176 12 C -0.000216 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.2620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5716 Y= 0.0001 Z= 0.0647 Tot= 0.5753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4378 YY= -35.8787 ZZ= -37.4489 XY= -0.0003 XZ= 3.1319 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8493 YY= 2.7097 ZZ= 1.1396 XY= -0.0003 XZ= 3.1319 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5884 YYY= 0.0006 ZZZ= 0.4236 XYY= 1.5823 XXY= 0.0012 XXZ= -2.4924 XZZ= 1.1431 YZZ= -0.0003 YYZ= -1.1545 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1869 YYYY= -301.8684 ZZZZ= -99.5537 XXXY= -0.0008 XXXZ= 20.6236 YYYX= -0.0004 YYYZ= 0.0041 ZZZX= 4.3659 ZZZY= -0.0010 XXYY= -119.1906 XXZZ= -80.2064 YYZZ= -69.6704 XXYZ= 0.0002 YYXZ= 5.4950 ZZXY= -0.0007 N-N= 2.275503423165D+02 E-N=-9.934009885555D+02 KE= 2.311839539266D+02 1|1|UNPC-CHWS-274|FTS|RHF|3-21G|C6H10|ALF10|12-Mar-2013|0||# opt=(calc fc,ts,noeigen) hf/3-21g||Title Card Required||0,1|C,-2.9369557207,-1.0 23836718,0.5627655357|H,-2.5667693665,-1.9988694774,0.3201510744|H,-4. 0020719979,-0.9681153887,0.6913023763|C,-2.2285936362,0.0996779817,0.2 267843011|H,-2.741404658,1.0427461831,0.1806089407|C,-0.8341185168,0.1 047217131,0.2150700192|H,-0.3290129015,1.0514826559,0.1603490365|C,-0. 1120688343,-1.0136039014,0.5389116934|H,-0.4792352078,-1.9912893787,0. 3024878622|H,0.9546349683,-0.9501329425,0.649439738|C,-2.193678321,-1. 4230645209,2.6050439924|C,-0.817852639,-1.4184630228,2.5932948263|H,-2 .7281499001,-0.5832005538,2.9994042601|H,-2.7232232258,-2.3566512271,2 .6357542652|H,-0.2816551525,-2.3485080504,2.6147589101|H,-0.2823791603 ,-0.575038982,2.9787039683||Version=EM64W-G09RevC.01|State=1-A|HF=-231 .6032086|RMSD=6.376e-009|RMSF=1.777e-005|Dipole=0.0019671,-0.1389164,0 .1786704|Quadrupole=2.0141464,1.9112416,-3.925388,0.0054471,-0.0523564 ,0.5860673|PG=C01 [X(C6H10)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 10:44:10 2013.