Entering Link 1 = C:\G09W\l1.exe PID= 2468. 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=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_OMe_ethene_TS_HF_3_2 1G_opt_freq.chk --------------------------------------- # opt=(calcfc,ts,noeigen) freq 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; ------------------------------------------------------------ Cyclohexene OMe on ethene TS HF 3-21G optimisation frequency ------------------------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.19275 1.27606 0.65733 H -2.0039 0.98075 1.28957 C -0.25917 0.2531 0.37322 H -0.47731 -0.69201 0.82499 C -1.22674 2.62232 0.24158 H -2.14033 2.77267 -0.29475 H -1.20587 3.23315 1.11984 C 0.91266 0.27808 -0.40948 H 1.73214 0.01383 0.22575 H 0.79715 -0.44607 -1.18869 C 0.50329 3.301 -1.12209 C 1.42054 2.29593 -1.40122 H 1.02021 4.10148 -0.63534 H 2.38079 2.61063 -1.04939 O -0.05303 3.75555 -2.35853 O 1.45561 2.10245 -2.81764 C 0.99633 4.22313 -3.21007 H 0.58005 4.56324 -4.13524 H 1.51047 5.03062 -2.73205 H 1.68363 3.42538 -3.40009 C 0.16691 1.68245 -3.27342 H 0.19315 1.53768 -4.33326 H -0.09874 0.76331 -2.79436 H -0.55797 2.43211 -3.03368 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) 1.4138 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4094 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.4094 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.305 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.8294 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.82 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.8199 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(8,12) 2.305 calculate D2E/DX2 analytically ! ! R15 R(8,14) 2.8294 calculate D2E/DX2 analytically ! ! R16 R(8,23) 2.6355 calculate D2E/DX2 analytically ! ! R17 R(9,12) 2.8199 calculate D2E/DX2 analytically ! ! R18 R(10,12) 2.82 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.389 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R21 R(11,15) 1.43 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! R23 R(12,16) 1.43 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.43 calculate D2E/DX2 analytically ! ! R25 R(16,21) 1.43 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R27 R(17,19) 1.07 calculate D2E/DX2 analytically ! ! R28 R(17,20) 1.07 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.07 calculate D2E/DX2 analytically ! ! R30 R(21,23) 1.07 calculate D2E/DX2 analytically ! ! R31 R(21,24) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.8118 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.8118 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 130.3764 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.8118 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 130.3764 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 114.8118 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 107.6178 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 107.62 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 115.954 calculate D2E/DX2 analytically ! ! A10 A(1,5,13) 124.8635 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 110.3569 calculate D2E/DX2 analytically ! ! A12 A(6,5,13) 116.6951 calculate D2E/DX2 analytically ! ! A13 A(7,5,13) 86.5869 calculate D2E/DX2 analytically ! ! A14 A(3,8,9) 107.62 calculate D2E/DX2 analytically ! ! A15 A(3,8,10) 107.6178 calculate D2E/DX2 analytically ! ! A16 A(3,8,12) 115.954 calculate D2E/DX2 analytically ! ! A17 A(3,8,14) 124.8635 calculate D2E/DX2 analytically ! ! A18 A(3,8,23) 100.7617 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 110.3569 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 86.5869 calculate D2E/DX2 analytically ! ! A21 A(9,8,23) 151.2335 calculate D2E/DX2 analytically ! ! A22 A(10,8,14) 116.6951 calculate D2E/DX2 analytically ! ! A23 A(10,8,23) 54.8445 calculate D2E/DX2 analytically ! ! A24 A(12,8,23) 62.2286 calculate D2E/DX2 analytically ! ! A25 A(14,8,23) 80.9494 calculate D2E/DX2 analytically ! ! A26 A(5,11,12) 113.6696 calculate D2E/DX2 analytically ! ! A27 A(5,11,15) 108.2476 calculate D2E/DX2 analytically ! ! A28 A(6,11,7) 36.2984 calculate D2E/DX2 analytically ! ! A29 A(6,11,12) 122.8499 calculate D2E/DX2 analytically ! ! A30 A(6,11,13) 117.3605 calculate D2E/DX2 analytically ! ! A31 A(6,11,15) 87.0489 calculate D2E/DX2 analytically ! ! A32 A(7,11,12) 122.8603 calculate D2E/DX2 analytically ! ! A33 A(7,11,13) 87.085 calculate D2E/DX2 analytically ! ! A34 A(7,11,15) 117.3398 calculate D2E/DX2 analytically ! ! A35 A(12,11,13) 108.2834 calculate D2E/DX2 analytically ! ! A36 A(12,11,15) 108.2488 calculate D2E/DX2 analytically ! ! A37 A(13,11,15) 110.0888 calculate D2E/DX2 analytically ! ! A38 A(8,12,11) 113.6696 calculate D2E/DX2 analytically ! ! A39 A(8,12,16) 108.2476 calculate D2E/DX2 analytically ! ! A40 A(9,12,10) 36.2984 calculate D2E/DX2 analytically ! ! A41 A(9,12,11) 122.8603 calculate D2E/DX2 analytically ! ! A42 A(9,12,14) 87.085 calculate D2E/DX2 analytically ! ! A43 A(9,12,16) 117.3398 calculate D2E/DX2 analytically ! ! A44 A(10,12,11) 122.8499 calculate D2E/DX2 analytically ! ! A45 A(10,12,14) 117.3605 calculate D2E/DX2 analytically ! ! A46 A(10,12,16) 87.0489 calculate D2E/DX2 analytically ! ! A47 A(11,12,14) 108.2834 calculate D2E/DX2 analytically ! ! A48 A(11,12,16) 108.2488 calculate D2E/DX2 analytically ! ! A49 A(14,12,16) 110.0888 calculate D2E/DX2 analytically ! ! A50 A(11,15,17) 109.4712 calculate D2E/DX2 analytically ! ! A51 A(12,16,21) 109.4712 calculate D2E/DX2 analytically ! ! A52 A(15,17,18) 109.4712 calculate D2E/DX2 analytically ! ! A53 A(15,17,19) 109.4712 calculate D2E/DX2 analytically ! ! A54 A(15,17,20) 109.4712 calculate D2E/DX2 analytically ! ! A55 A(18,17,19) 109.4712 calculate D2E/DX2 analytically ! ! A56 A(18,17,20) 109.4712 calculate D2E/DX2 analytically ! ! A57 A(19,17,20) 109.4712 calculate D2E/DX2 analytically ! ! A58 A(16,21,22) 109.4712 calculate D2E/DX2 analytically ! ! A59 A(16,21,23) 109.4712 calculate D2E/DX2 analytically ! ! A60 A(16,21,24) 109.4712 calculate D2E/DX2 analytically ! ! A61 A(22,21,23) 109.4712 calculate D2E/DX2 analytically ! ! A62 A(22,21,24) 109.4712 calculate D2E/DX2 analytically ! ! A63 A(23,21,24) 109.4712 calculate D2E/DX2 analytically ! ! A64 A(8,23,21) 117.9058 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 179.9976 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.9976 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -59.4813 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 59.4532 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) 179.9849 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,13) 157.7982 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) 120.5163 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -120.5492 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,11) -0.0175 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,13) -22.2042 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,9) 120.5492 calculate D2E/DX2 analytically ! ! D14 D(1,3,8,10) -120.5163 calculate D2E/DX2 analytically ! ! D15 D(1,3,8,12) 0.0175 calculate D2E/DX2 analytically ! ! D16 D(1,3,8,14) 22.2042 calculate D2E/DX2 analytically ! ! D17 D(1,3,8,23) -64.1989 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) -59.4532 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,10) 59.4813 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,12) -179.9849 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,14) -157.7982 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,23) 115.7987 calculate D2E/DX2 analytically ! ! D23 D(1,5,11,12) 0.0146 calculate D2E/DX2 analytically ! ! D24 D(1,5,11,15) 120.3149 calculate D2E/DX2 analytically ! ! D25 D(3,8,12,11) -0.0146 calculate D2E/DX2 analytically ! ! D26 D(3,8,12,16) -120.3149 calculate D2E/DX2 analytically ! ! D27 D(23,8,12,11) 88.7468 calculate D2E/DX2 analytically ! ! D28 D(23,8,12,16) -31.5535 calculate D2E/DX2 analytically ! ! D29 D(3,8,23,21) 116.1698 calculate D2E/DX2 analytically ! ! D30 D(9,8,23,21) -73.2654 calculate D2E/DX2 analytically ! ! D31 D(10,8,23,21) -139.7686 calculate D2E/DX2 analytically ! ! D32 D(12,8,23,21) 2.3797 calculate D2E/DX2 analytically ! ! D33 D(14,8,23,21) -7.8111 calculate D2E/DX2 analytically ! ! D34 D(5,11,12,8) 0.0 calculate D2E/DX2 analytically ! ! D35 D(5,11,12,9) -21.7635 calculate D2E/DX2 analytically ! ! D36 D(5,11,12,10) 21.7671 calculate D2E/DX2 analytically ! ! D37 D(5,11,12,14) -120.3706 calculate D2E/DX2 analytically ! ! D38 D(5,11,12,16) 120.2997 calculate D2E/DX2 analytically ! ! D39 D(6,11,12,8) -21.7671 calculate D2E/DX2 analytically ! ! D40 D(6,11,12,9) -43.5305 calculate D2E/DX2 analytically ! ! D41 D(6,11,12,10) 0.0 calculate D2E/DX2 analytically ! ! D42 D(6,11,12,14) -142.1377 calculate D2E/DX2 analytically ! ! D43 D(6,11,12,16) 98.5326 calculate D2E/DX2 analytically ! ! D44 D(7,11,12,8) 21.7635 calculate D2E/DX2 analytically ! ! D45 D(7,11,12,9) 0.0 calculate D2E/DX2 analytically ! ! D46 D(7,11,12,10) 43.5305 calculate D2E/DX2 analytically ! ! D47 D(7,11,12,14) -98.6071 calculate D2E/DX2 analytically ! ! D48 D(7,11,12,16) 142.0631 calculate D2E/DX2 analytically ! ! D49 D(13,11,12,8) 120.3706 calculate D2E/DX2 analytically ! ! D50 D(13,11,12,9) 98.6071 calculate D2E/DX2 analytically ! ! D51 D(13,11,12,10) 142.1377 calculate D2E/DX2 analytically ! ! D52 D(13,11,12,14) 0.0 calculate D2E/DX2 analytically ! ! D53 D(13,11,12,16) -119.3297 calculate D2E/DX2 analytically ! ! D54 D(15,11,12,8) -120.2997 calculate D2E/DX2 analytically ! ! D55 D(15,11,12,9) -142.0631 calculate D2E/DX2 analytically ! ! D56 D(15,11,12,10) -98.5326 calculate D2E/DX2 analytically ! ! D57 D(15,11,12,14) 119.3297 calculate D2E/DX2 analytically ! ! D58 D(15,11,12,16) 0.0 calculate D2E/DX2 analytically ! ! D59 D(5,11,15,17) 178.1854 calculate D2E/DX2 analytically ! ! D60 D(6,11,15,17) 178.1091 calculate D2E/DX2 analytically ! ! D61 D(7,11,15,17) 157.3613 calculate D2E/DX2 analytically ! ! D62 D(12,11,15,17) -58.1852 calculate D2E/DX2 analytically ! ! D63 D(13,11,15,17) 59.9998 calculate D2E/DX2 analytically ! ! D64 D(8,12,16,21) 61.8146 calculate D2E/DX2 analytically ! ! D65 D(9,12,16,21) 82.6388 calculate D2E/DX2 analytically ! ! D66 D(10,12,16,21) 61.8909 calculate D2E/DX2 analytically ! ! D67 D(11,12,16,21) -61.8148 calculate D2E/DX2 analytically ! ! D68 D(14,12,16,21) -179.9997 calculate D2E/DX2 analytically ! ! D69 D(11,15,17,18) -180.0 calculate D2E/DX2 analytically ! ! D70 D(11,15,17,19) -60.0 calculate D2E/DX2 analytically ! ! D71 D(11,15,17,20) 60.0 calculate D2E/DX2 analytically ! ! D72 D(12,16,21,22) 180.0 calculate D2E/DX2 analytically ! ! D73 D(12,16,21,23) -60.0 calculate D2E/DX2 analytically ! ! D74 D(12,16,21,24) 60.0 calculate D2E/DX2 analytically ! ! D75 D(16,21,23,8) 27.9218 calculate D2E/DX2 analytically ! ! D76 D(22,21,23,8) 147.9218 calculate D2E/DX2 analytically ! ! D77 D(24,21,23,8) -92.0782 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 144 maximum allowed number of steps= 144. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192745 1.276057 0.657326 2 1 0 -2.003896 0.980747 1.289566 3 6 0 -0.259173 0.253095 0.373221 4 1 0 -0.477314 -0.692005 0.824995 5 6 0 -1.226738 2.622323 0.241579 6 1 0 -2.140325 2.772670 -0.294754 7 1 0 -1.205869 3.233154 1.119844 8 6 0 0.912656 0.278081 -0.409484 9 1 0 1.732140 0.013830 0.225746 10 1 0 0.797151 -0.446070 -1.188690 11 6 0 0.503295 3.300999 -1.122085 12 6 0 1.420539 2.295928 -1.401222 13 1 0 1.020215 4.101480 -0.635338 14 1 0 2.380785 2.610635 -1.049388 15 8 0 -0.053031 3.755549 -2.358527 16 8 0 1.455614 2.102450 -2.817639 17 6 0 0.996326 4.223125 -3.210068 18 1 0 0.580055 4.563243 -4.135237 19 1 0 1.510473 5.030620 -2.732045 20 1 0 1.683634 3.425378 -3.400088 21 6 0 0.166907 1.682454 -3.273419 22 1 0 0.193152 1.537684 -4.333256 23 1 0 -0.098740 0.763306 -2.794358 24 1 0 -0.557969 2.432108 -3.033682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.413763 2.100768 0.000000 4 H 2.100768 2.311791 1.070000 0.000000 5 C 1.409409 2.096908 2.562568 3.447721 0.000000 6 H 2.011024 2.395761 3.214527 4.002927 1.070000 7 H 2.011050 2.395619 3.214722 4.003075 1.070000 8 C 2.562568 3.447721 1.409409 2.096908 3.239809 9 H 3.214722 4.003075 2.011050 2.395619 3.944547 10 H 3.214527 4.002927 2.011024 2.395761 3.944215 11 C 3.184846 4.181582 3.479513 4.549373 2.305037 12 C 3.479513 4.549373 3.184846 4.181582 3.132636 13 H 3.814602 4.752838 4.179006 5.229978 2.829432 14 H 4.179006 5.229978 3.814602 4.752838 3.831574 15 O 4.067210 4.981363 4.446585 5.485942 3.069583 16 O 4.446585 5.485942 4.067210 4.981363 4.101719 17 C 5.332352 6.305636 5.493393 6.527775 4.406637 18 H 6.075942 6.995681 6.293478 7.303393 5.117440 19 H 5.735152 6.702657 5.966495 7.025117 4.704748 20 H 5.418094 6.447243 5.298654 6.282823 4.730423 21 C 4.179064 5.101530 3.939872 4.780175 3.896257 22 H 5.186045 6.062451 4.899559 5.659380 4.911379 23 H 3.657033 4.511689 3.212415 3.919307 3.734333 24 H 3.919558 4.784101 4.055165 4.965478 3.348249 6 7 8 9 10 6 H 0.000000 7 H 1.756799 0.000000 8 C 3.944215 3.944547 0.000000 9 H 4.783107 4.449198 1.070000 0.000000 10 H 4.448391 4.783107 1.070000 1.756799 0.000000 11 C 2.819988 2.819946 3.132636 3.759281 3.759164 12 C 3.759164 3.759281 2.305037 2.819946 2.819988 13 H 3.445395 2.964811 3.831574 4.237593 4.586521 14 H 4.586521 4.237593 2.829432 2.964811 3.445395 15 O 3.095481 3.701486 4.101719 4.885260 4.443526 16 O 4.443526 4.885260 3.069583 3.701486 3.095481 17 C 4.521223 4.957605 4.838765 5.483102 5.091858 18 H 5.035467 5.707411 5.688099 6.406453 5.815710 19 H 4.936299 5.044448 5.323373 5.828023 5.734536 20 H 4.969083 5.368051 4.409489 4.978724 4.545794 21 C 3.922287 4.856949 3.275749 4.180720 3.045310 22 H 4.824914 5.879471 4.183333 5.047288 3.766747 23 H 3.801794 4.758873 2.635525 3.610383 2.200768 24 H 3.181440 4.279397 3.699863 4.660101 3.677533 11 12 13 14 15 11 C 0.000000 12 C 1.389037 0.000000 13 H 1.070000 2.001714 0.000000 14 H 2.001714 1.070000 2.060391 0.000000 15 O 1.430000 2.284367 2.059345 2.991343 0.000000 16 O 2.284367 1.430000 2.991343 2.059345 2.284629 17 C 2.335180 2.676933 2.577712 3.030741 1.430000 18 H 3.267757 3.649927 3.557564 4.071581 2.051796 19 H 2.568651 3.042650 2.345173 3.073289 2.051796 20 H 2.568651 2.310918 2.922513 2.583722 2.051796 21 C 2.713132 2.335180 3.679579 3.272475 2.276648 22 H 3.676559 3.267757 4.575115 4.089101 2.979779 23 H 3.098198 2.568651 4.129992 3.550435 3.024162 24 H 2.352755 2.568651 3.321073 3.550433 1.569170 16 17 18 19 20 16 O 0.000000 17 C 2.205041 0.000000 18 H 2.925435 1.070000 0.000000 19 H 2.929934 1.070000 1.747303 0.000000 20 H 1.463345 1.070000 1.747303 1.747303 0.000000 21 C 1.430000 2.673380 3.035188 3.648078 2.313934 22 H 2.051796 3.019642 3.056618 4.061996 2.579870 23 H 2.051796 3.652716 4.086348 4.561076 3.260428 24 H 2.051796 2.377959 2.655232 3.334922 2.479037 21 22 23 24 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 24 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.575309 0.800832 0.318377 2 1 0 3.477634 1.231474 0.699506 3 6 0 2.646667 -0.585429 0.050211 4 1 0 3.594318 -1.035347 0.260999 5 6 0 1.506637 1.706740 0.164422 6 1 0 1.296533 2.126171 1.126105 7 1 0 1.824955 2.470954 -0.513479 8 6 0 1.670162 -1.470045 -0.450114 9 1 0 2.049523 -1.891695 -1.357416 10 1 0 1.521060 -2.235686 0.282322 11 6 0 -0.457105 0.820413 -0.654930 12 6 0 -0.386995 -0.541604 -0.918406 13 1 0 -0.699442 1.326516 -1.565991 14 1 0 -0.595447 -0.693795 -1.956811 15 8 0 -1.485067 1.036474 0.315385 16 8 0 -1.369753 -1.203712 -0.117970 17 6 0 -2.726461 0.533248 -0.185221 18 1 0 -3.495635 0.694917 0.540819 19 1 0 -2.978565 1.043176 -1.091486 20 1 0 -2.634056 -0.514887 -0.379573 21 6 0 -1.078811 -0.991922 1.266009 22 1 0 -1.814162 -1.487346 1.864937 23 1 0 -0.110225 -1.386843 1.491352 24 1 0 -1.094348 0.056893 1.477302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1897873 0.9567673 0.7924495 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6440335083 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -457.864870841 A.U. after 15 cycles Convg = 0.4319D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 118 NOA= 39 NOB= 39 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=25452274. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 4.11D-11 1.33D-07 XBig12= 6.76D-02 6.56D-02. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.11D-11 1.33D-07 XBig12= 3.93D-03 3.68D-02. 69 vectors produced by pass 2 Test12= 4.11D-11 1.33D-07 XBig12= 5.37D-05 1.46D-03. 69 vectors produced by pass 3 Test12= 4.11D-11 1.33D-07 XBig12= 3.21D-07 8.18D-05. 69 vectors produced by pass 4 Test12= 4.11D-11 1.33D-07 XBig12= 2.29D-09 6.80D-06. 14 vectors produced by pass 5 Test12= 4.11D-11 1.33D-07 XBig12= 1.36D-11 6.10D-07. Inverted reduced A of dimension 359 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) (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) (A) (A) (A) (A) (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 -- -20.46152 -20.45003 -11.25671 -11.25276 -11.20088 Alpha occ. eigenvalues -- -11.19115 -11.17955 -11.17912 -11.16918 -11.16611 Alpha occ. eigenvalues -- -1.42783 -1.34455 -1.08882 -1.04574 -1.00639 Alpha occ. eigenvalues -- -0.94405 -0.88825 -0.86557 -0.78333 -0.72749 Alpha occ. eigenvalues -- -0.70099 -0.68333 -0.65170 -0.63859 -0.61351 Alpha occ. eigenvalues -- -0.60168 -0.58950 -0.57839 -0.55454 -0.54885 Alpha occ. eigenvalues -- -0.53415 -0.52913 -0.50162 -0.47734 -0.44236 Alpha occ. eigenvalues -- -0.40271 -0.34802 -0.32605 -0.29743 Alpha virt. eigenvalues -- 0.09566 0.17551 0.19713 0.25316 0.27574 Alpha virt. eigenvalues -- 0.29940 0.31197 0.32955 0.34426 0.34913 Alpha virt. eigenvalues -- 0.36187 0.36573 0.36772 0.37512 0.38126 Alpha virt. eigenvalues -- 0.39899 0.42754 0.44422 0.46474 0.48658 Alpha virt. eigenvalues -- 0.49224 0.50165 0.58648 0.60892 0.67004 Alpha virt. eigenvalues -- 0.80389 0.84653 0.90354 0.93718 0.97637 Alpha virt. eigenvalues -- 0.98623 0.99019 1.01148 1.02038 1.03859 Alpha virt. eigenvalues -- 1.06427 1.07935 1.09909 1.10552 1.11608 Alpha virt. eigenvalues -- 1.13805 1.14854 1.19527 1.24256 1.26002 Alpha virt. eigenvalues -- 1.27806 1.31534 1.33225 1.33485 1.34646 Alpha virt. eigenvalues -- 1.35824 1.36290 1.37071 1.37655 1.39084 Alpha virt. eigenvalues -- 1.40089 1.42782 1.43366 1.44653 1.48313 Alpha virt. eigenvalues -- 1.50256 1.51320 1.67518 1.69267 1.76505 Alpha virt. eigenvalues -- 1.88891 1.92006 1.97550 2.05933 2.10976 Alpha virt. eigenvalues -- 2.20171 2.24557 2.29963 2.33836 2.38873 Alpha virt. eigenvalues -- 2.48385 2.71838 3.41289 3.66139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357495 0.398007 0.561043 -0.046871 0.226439 -0.078706 2 H 0.398007 0.470469 -0.044774 -0.002498 -0.055457 -0.000064 3 C 0.561043 -0.044774 5.341147 0.399142 -0.066526 0.000935 4 H -0.046871 -0.002498 0.399142 0.475533 0.001944 -0.000045 5 C 0.226439 -0.055457 -0.066526 0.001944 5.301080 0.386772 6 H -0.078706 -0.000064 0.000935 -0.000045 0.386772 0.494898 7 H -0.079867 -0.000192 0.001025 -0.000049 0.383964 -0.032984 8 C -0.067999 0.001909 0.228137 -0.056467 -0.008358 0.000121 9 H 0.001061 -0.000051 -0.078998 -0.000256 0.000098 -0.000011 10 H 0.001035 -0.000043 -0.080973 -0.000282 0.000126 0.000028 11 C -0.008845 0.000833 -0.004332 -0.000006 0.255365 -0.006550 12 C -0.004418 -0.000005 -0.008030 0.000801 -0.012970 0.000202 13 H 0.000051 -0.000005 -0.000039 0.000002 -0.008230 0.000015 14 H -0.000022 0.000002 0.000028 -0.000005 0.001431 -0.000006 15 O 0.000078 -0.000001 -0.000001 0.000000 -0.007036 0.000339 16 O 0.000009 0.000000 0.000142 -0.000002 0.000233 0.000000 17 C -0.000011 0.000000 -0.000003 0.000000 0.001112 -0.000011 18 H 0.000000 0.000000 0.000000 0.000000 -0.000009 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 -0.000026 0.000001 20 H 0.000000 0.000000 -0.000001 0.000000 -0.000061 0.000001 21 C -0.000033 0.000003 -0.000138 -0.000013 0.000981 -0.000051 22 H 0.000001 0.000000 0.000003 0.000000 0.000004 0.000000 23 H 0.000174 0.000001 0.000352 0.000083 -0.000176 -0.000026 24 H 0.000037 -0.000005 0.000070 -0.000002 -0.001303 0.000269 7 8 9 10 11 12 1 C -0.079867 -0.067999 0.001061 0.001035 -0.008845 -0.004418 2 H -0.000192 0.001909 -0.000051 -0.000043 0.000833 -0.000005 3 C 0.001025 0.228137 -0.078998 -0.080973 -0.004332 -0.008030 4 H -0.000049 -0.056467 -0.000256 -0.000282 -0.000006 0.000801 5 C 0.383964 -0.008358 0.000098 0.000126 0.255365 -0.012970 6 H -0.032984 0.000121 -0.000011 0.000028 -0.006550 0.000202 7 H 0.513218 0.000089 0.000029 -0.000012 -0.006619 0.000095 8 C 0.000089 5.347468 0.386289 0.387330 -0.013982 0.245193 9 H 0.000029 0.386289 0.512126 -0.033406 0.000096 -0.006333 10 H -0.000012 0.387330 -0.033406 0.509648 0.000225 -0.006947 11 C -0.006619 -0.013982 0.000096 0.000225 5.325677 0.074986 12 C 0.000095 0.245193 -0.006333 -0.006947 0.074986 5.292454 13 H 0.000291 0.001710 -0.000017 -0.000007 0.378841 -0.089275 14 H -0.000015 -0.007982 0.000320 -0.000006 -0.083727 0.402169 15 O 0.000069 0.000379 -0.000001 0.000000 0.238724 -0.070862 16 O -0.000001 -0.010666 0.000066 0.000153 -0.071971 0.231826 17 C -0.000010 -0.000087 0.000000 0.000000 -0.119720 -0.005629 18 H 0.000000 0.000001 0.000000 0.000000 0.004005 -0.000228 19 H 0.000000 0.000009 0.000000 0.000000 -0.007075 -0.000712 20 H 0.000000 0.000104 0.000000 -0.000002 0.003181 -0.013611 21 C 0.000003 -0.005665 0.000109 0.000144 -0.005337 -0.099110 22 H 0.000000 0.000114 -0.000001 -0.000012 -0.000278 0.003987 23 H 0.000003 0.004155 0.000127 -0.001848 -0.000349 -0.005768 24 H 0.000010 -0.000624 0.000000 0.000050 -0.008759 -0.000873 13 14 15 16 17 18 1 C 0.000051 -0.000022 0.000078 0.000009 -0.000011 0.000000 2 H -0.000005 0.000002 -0.000001 0.000000 0.000000 0.000000 3 C -0.000039 0.000028 -0.000001 0.000142 -0.000003 0.000000 4 H 0.000002 -0.000005 0.000000 -0.000002 0.000000 0.000000 5 C -0.008230 0.001431 -0.007036 0.000233 0.001112 -0.000009 6 H 0.000015 -0.000006 0.000339 0.000000 -0.000011 0.000000 7 H 0.000291 -0.000015 0.000069 -0.000001 -0.000010 0.000000 8 C 0.001710 -0.007982 0.000379 -0.010666 -0.000087 0.000001 9 H -0.000017 0.000320 -0.000001 0.000066 0.000000 0.000000 10 H -0.000007 -0.000006 0.000000 0.000153 0.000000 0.000000 11 C 0.378841 -0.083727 0.238724 -0.071971 -0.119720 0.004005 12 C -0.089275 0.402169 -0.070862 0.231826 -0.005629 -0.000228 13 H 0.525267 -0.002556 -0.035185 0.003693 -0.001427 -0.000082 14 H -0.002556 0.473933 0.002625 -0.024592 0.002248 0.000010 15 O -0.035185 0.002625 8.501789 -0.005870 0.198593 -0.023313 16 O 0.003693 -0.024592 -0.005870 8.545418 -0.127711 0.003028 17 C -0.001427 0.002248 0.198593 -0.127711 5.398514 0.368519 18 H -0.000082 0.000010 -0.023313 0.003028 0.368519 0.494382 19 H 0.008042 0.000174 -0.034528 0.003724 0.349181 -0.023224 20 H -0.001730 -0.003470 -0.037833 0.012104 0.333335 -0.025661 21 C -0.000282 0.003836 -0.094608 0.192030 -0.013499 0.001324 22 H 0.000019 -0.000034 0.002175 -0.023789 0.001692 0.000083 23 H 0.000073 -0.000074 0.002828 -0.032296 -0.000431 0.000043 24 H 0.000185 -0.000317 0.018920 -0.036600 -0.014292 -0.002703 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000033 0.000001 0.000174 0.000037 2 H 0.000000 0.000000 0.000003 0.000000 0.000001 -0.000005 3 C 0.000000 -0.000001 -0.000138 0.000003 0.000352 0.000070 4 H 0.000000 0.000000 -0.000013 0.000000 0.000083 -0.000002 5 C -0.000026 -0.000061 0.000981 0.000004 -0.000176 -0.001303 6 H 0.000001 0.000001 -0.000051 0.000000 -0.000026 0.000269 7 H 0.000000 0.000000 0.000003 0.000000 0.000003 0.000010 8 C 0.000009 0.000104 -0.005665 0.000114 0.004155 -0.000624 9 H 0.000000 0.000000 0.000109 -0.000001 0.000127 0.000000 10 H 0.000000 -0.000002 0.000144 -0.000012 -0.001848 0.000050 11 C -0.007075 0.003181 -0.005337 -0.000278 -0.000349 -0.008759 12 C -0.000712 -0.013611 -0.099110 0.003987 -0.005768 -0.000873 13 H 0.008042 -0.001730 -0.000282 0.000019 0.000073 0.000185 14 H 0.000174 -0.003470 0.003836 -0.000034 -0.000074 -0.000317 15 O -0.034528 -0.037833 -0.094608 0.002175 0.002828 0.018920 16 O 0.003724 0.012104 0.192030 -0.023789 -0.032296 -0.036600 17 C 0.349181 0.333335 -0.013499 0.001692 -0.000431 -0.014292 18 H -0.023224 -0.025661 0.001324 0.000083 0.000043 -0.002703 19 H 0.567401 -0.034991 -0.000194 0.000037 0.000022 0.000344 20 H -0.034991 0.445066 -0.015879 -0.003136 0.000266 0.005916 21 C -0.000194 -0.015879 5.339608 0.367307 0.352070 0.337537 22 H 0.000037 -0.003136 0.367307 0.505175 -0.024077 -0.026171 23 H 0.000022 0.000266 0.352070 -0.024077 0.533818 -0.033016 24 H 0.000344 0.005916 0.337537 -0.026171 -0.033016 0.435768 Mulliken atomic charges: 1 1 C -0.258659 2 H 0.231872 3 C -0.248209 4 H 0.228991 5 C -0.399396 6 H 0.234876 7 H 0.220953 8 C -0.431178 9 H 0.218756 10 H 0.224802 11 C 0.055618 12 C 0.073060 13 H 0.220646 14 H 0.236032 15 O -0.657282 16 O -0.658926 17 C -0.370362 18 H 0.203825 19 H 0.171816 20 H 0.336402 21 C -0.360142 22 H 0.196901 23 H 0.204044 24 H 0.325559 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026786 3 C -0.019218 5 C 0.056433 8 C 0.012379 11 C 0.276264 12 C 0.309092 15 O -0.657282 16 O -0.658926 17 C 0.341681 21 C 0.366363 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.697574 2 H 0.729703 3 C -0.706566 4 H 0.722318 5 C -1.000273 6 H 0.498207 7 H 0.602600 8 C -1.024028 9 H 0.596416 10 H 0.483497 11 C -0.198428 12 C -0.252717 13 H 0.473434 14 H 0.522636 15 O -0.489997 16 O -0.382482 17 C -1.493057 18 H 0.628227 19 H 0.428368 20 H 0.289233 21 C -0.966037 22 H 0.592756 23 H 0.297721 24 H 0.346044 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032130 2 H 0.000000 3 C 0.015751 4 H 0.000000 5 C 0.100534 6 H 0.000000 7 H 0.000000 8 C 0.055885 9 H 0.000000 10 H 0.000000 11 C 0.275006 12 C 0.269919 13 H 0.000000 14 H 0.000000 15 O -0.489997 16 O -0.382482 17 C -0.147230 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.270484 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1594.6114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4891 Y= 0.1370 Z= -0.7290 Tot= 1.6636 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1858 YY= -64.5812 ZZ= -59.4424 XY= 0.2303 XZ= 2.0264 YZ= -1.7228 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5507 YY= -3.8448 ZZ= 1.2941 XY= 0.2303 XZ= 2.0264 YZ= -1.7228 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.9786 YYY= 2.1760 ZZZ= -2.3743 XYY= 13.2528 XXY= -0.6247 XXZ= 5.6933 XZZ= -12.1429 YZZ= -1.0350 YYZ= 1.8264 XYZ= 6.3174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1279.1510 YYYY= -534.6612 ZZZZ= -233.3403 XXXY= -3.4726 XXXZ= 10.3433 YYYX= 6.4973 YYYZ= -2.7847 ZZZX= -2.4086 ZZZY= 2.2335 XXYY= -301.5186 XXZZ= -268.0780 YYZZ= -121.9980 XXYZ= 2.8954 YYXZ= 1.7478 ZZXY= 2.6366 N-N= 5.726440335083D+02 E-N=-2.217002784819D+03 KE= 4.572827809861D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.581 -2.041 88.305 8.615 5.526 62.205 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 0.080446319 -0.121459428 -0.013652114 2 1 -0.005140672 -0.001797905 0.004144431 3 6 -0.108591931 0.084082471 0.044333768 4 1 -0.002175866 -0.005859345 0.003620193 5 6 0.041394418 0.049918900 -0.042079638 6 1 0.000806126 0.016835017 -0.016095474 7 1 0.007545618 0.020075101 -0.001682861 8 6 0.042242089 0.050540013 -0.039810926 9 1 0.019361949 0.005710900 -0.004865110 10 1 0.012252407 0.002721706 -0.016815657 11 6 -0.107685195 0.031280163 0.047916047 12 6 0.034445792 -0.113762204 0.002384009 13 1 -0.015622076 0.010836978 0.016196585 14 1 0.011923895 -0.022482095 0.001049808 15 8 -0.012654361 0.064273646 0.052500723 16 8 0.015900785 -0.108221128 0.054375759 17 6 0.016314150 0.060866137 -0.031527300 18 1 -0.011672777 0.007130799 -0.002758946 19 1 0.001389402 0.016101248 0.004591969 20 1 -0.000283006 0.036482452 -0.013077654 21 6 -0.028850742 -0.045691277 -0.028191686 22 1 0.008922850 -0.003396385 -0.008869025 23 1 0.001743877 -0.010946645 0.000326732 24 1 -0.002013051 -0.023239118 -0.012013632 ------------------------------------------------------------------- Cartesian Forces: Max 0.121459428 RMS 0.040824817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.251607481 RMS 0.042889615 Search for a saddle point. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08233 -0.03988 -0.02028 -0.01644 -0.01144 Eigenvalues --- -0.00764 -0.00727 -0.00385 -0.00115 0.00286 Eigenvalues --- 0.00911 0.01050 0.01582 0.01945 0.02075 Eigenvalues --- 0.02742 0.02945 0.04019 0.04598 0.04663 Eigenvalues --- 0.05875 0.06281 0.06559 0.07627 0.09116 Eigenvalues --- 0.09665 0.10069 0.10346 0.10616 0.11124 Eigenvalues --- 0.11784 0.11954 0.12280 0.13843 0.14138 Eigenvalues --- 0.14903 0.15083 0.15939 0.16865 0.17997 Eigenvalues --- 0.21602 0.22221 0.28406 0.29461 0.29940 Eigenvalues --- 0.30465 0.30791 0.31422 0.32655 0.34869 Eigenvalues --- 0.35517 0.36565 0.37874 0.37969 0.39370 Eigenvalues --- 0.39914 0.39988 0.40335 0.40530 0.41048 Eigenvalues --- 0.42639 0.46128 0.46842 0.51452 0.82258 Eigenvalues --- 2.43287 Eigenvectors required to have negative eigenvalues: D62 A50 D63 D60 D69 1 0.30210 0.29200 0.28960 0.25715 0.25556 D70 D61 A34 D59 D71 1 0.25415 0.22318 -0.21629 0.20835 0.19938 RFO step: Lambda0=7.669607806D-03 Lambda=-1.82192066D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.10893890 RMS(Int)= 0.00636075 Iteration 2 RMS(Cart)= 0.00814390 RMS(Int)= 0.00041771 Iteration 3 RMS(Cart)= 0.00008140 RMS(Int)= 0.00041410 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00684 0.00000 0.00702 0.00702 2.02903 R2 2.67162 -0.10943 0.00000 -0.10137 -0.10120 2.57043 R3 2.66340 0.05019 0.00000 0.04980 0.04955 2.71295 R4 2.02201 0.00715 0.00000 0.00835 0.00835 2.03036 R5 2.66340 0.04213 0.00000 0.05407 0.05454 2.71794 R6 2.02201 0.02375 0.00000 0.01737 0.01765 2.03965 R7 2.02201 0.01973 0.00000 0.02082 0.02132 2.04333 R8 4.35589 -0.02885 0.00000 -0.05865 -0.05933 4.29656 R9 5.34685 -0.00372 0.00000 -0.03795 -0.03809 5.30876 R10 5.32901 -0.02999 0.00000 -0.04552 -0.04536 5.28365 R11 5.32893 -0.01468 0.00000 -0.02926 -0.02960 5.29932 R12 2.02201 0.00699 0.00000 0.02085 0.02157 2.04357 R13 2.02201 0.00725 0.00000 0.01312 0.01376 2.03577 R14 4.35589 -0.00659 0.00000 -0.07335 -0.07376 4.28213 R15 5.34685 -0.00522 0.00000 -0.05262 -0.05280 5.29405 R16 4.98042 -0.01300 0.00000 0.05327 0.05335 5.03377 R17 5.32893 -0.01621 0.00000 -0.07049 -0.07056 5.25837 R18 5.32901 0.00146 0.00000 -0.02737 -0.02755 5.30146 R19 2.62490 0.25161 0.00000 0.09898 0.09880 2.72370 R20 2.02201 0.01250 0.00000 0.02238 0.02280 2.04481 R21 2.70231 0.05303 0.00000 -0.03916 -0.03916 2.66315 R22 2.02201 0.00422 0.00000 0.01537 0.01579 2.03779 R23 2.70231 0.01552 0.00000 0.02546 0.02540 2.72771 R24 2.70231 0.06911 0.00000 0.02760 0.02760 2.72991 R25 2.70231 0.04694 0.00000 0.01401 0.01430 2.71660 R26 2.02201 0.00919 0.00000 0.00420 0.00420 2.02621 R27 2.02201 0.01487 0.00000 0.01411 0.01411 2.03612 R28 2.02201 -0.02506 0.00000 -0.00484 -0.00484 2.01717 R29 2.02201 0.00946 0.00000 0.00812 0.00812 2.03013 R30 2.02201 -0.03542 0.00000 0.00725 0.00769 2.02970 R31 2.02201 -0.01761 0.00000 -0.00474 -0.00474 2.01727 A1 2.00384 -0.01216 0.00000 0.00991 0.01018 2.01403 A2 2.00384 -0.01229 0.00000 -0.00520 -0.00492 1.99892 A3 2.27550 0.02445 0.00000 -0.00470 -0.00558 2.26991 A4 2.00384 -0.00783 0.00000 0.00041 0.00036 2.00421 A5 2.27550 0.01361 0.00000 0.02126 0.02128 2.29677 A6 2.00384 -0.00578 0.00000 -0.02166 -0.02171 1.98214 A7 1.87829 0.00050 0.00000 0.00545 0.00560 1.88388 A8 1.87832 -0.00825 0.00000 0.00346 0.00379 1.88211 A9 2.02378 0.02074 0.00000 -0.00571 -0.00648 2.01730 A10 2.17928 0.01799 0.00000 0.01976 0.01897 2.19825 A11 1.92609 -0.00199 0.00000 -0.01080 -0.01066 1.91543 A12 2.03671 -0.01043 0.00000 -0.02191 -0.02201 2.01470 A13 1.51123 -0.00149 0.00000 0.00101 0.00138 1.51261 A14 1.87832 -0.01193 0.00000 -0.02343 -0.02336 1.85496 A15 1.87829 0.01994 0.00000 0.01124 0.01073 1.88901 A16 2.02378 -0.00622 0.00000 0.00083 0.00062 2.02440 A17 2.17928 -0.00515 0.00000 0.01283 0.01272 2.19200 A18 1.75862 0.03314 0.00000 0.03201 0.03232 1.79094 A19 1.92609 0.00607 0.00000 0.00017 0.00039 1.92648 A20 1.51123 -0.01052 0.00000 -0.01592 -0.01546 1.49576 A21 2.63952 -0.02480 0.00000 -0.00719 -0.00764 2.63189 A22 2.03671 -0.00562 0.00000 0.00157 0.00102 2.03773 A23 0.95722 -0.04213 0.00000 0.00577 0.00570 0.96292 A24 1.08609 0.03042 0.00000 0.00641 0.00624 1.09233 A25 1.41283 0.02174 0.00000 0.00066 -0.00029 1.41254 A26 1.98391 -0.05782 0.00000 0.01113 0.01084 1.99475 A27 1.88928 -0.05172 0.00000 -0.06196 -0.06184 1.82744 A28 0.63353 0.00934 0.00000 0.00833 0.00853 0.64205 A29 2.14414 -0.04266 0.00000 0.02953 0.02928 2.17342 A30 2.04833 0.01180 0.00000 -0.01958 -0.01997 2.02836 A31 1.51929 -0.06004 0.00000 -0.06867 -0.06794 1.45135 A32 2.14432 -0.05737 0.00000 -0.00167 -0.00219 2.14212 A33 1.51992 0.00492 0.00000 -0.00355 -0.00303 1.51689 A34 2.04797 -0.09562 0.00000 -0.03832 -0.03832 2.00964 A35 1.88990 0.00522 0.00000 0.00932 0.00891 1.89881 A36 1.88930 0.18508 0.00000 0.01921 0.01910 1.90840 A37 1.92141 -0.09521 0.00000 0.02172 0.02132 1.94273 A38 1.98391 0.00524 0.00000 -0.02278 -0.02270 1.96121 A39 1.88928 -0.06078 0.00000 0.00610 0.00583 1.89510 A40 0.63353 0.00460 0.00000 0.01156 0.01192 0.64545 A41 2.14432 -0.00688 0.00000 -0.04292 -0.04346 2.10086 A42 1.51992 -0.00480 0.00000 -0.00649 -0.00617 1.51375 A43 2.04797 -0.06464 0.00000 0.01185 0.01163 2.05960 A44 2.14414 0.01712 0.00000 0.00271 0.00229 2.14643 A45 2.04833 -0.00866 0.00000 -0.01603 -0.01629 2.03204 A46 1.51929 -0.06187 0.00000 0.00416 0.00383 1.52312 A47 1.88990 -0.01101 0.00000 0.00303 0.00310 1.89300 A48 1.88930 0.08267 0.00000 0.06131 0.06114 1.95044 A49 1.92141 -0.01593 0.00000 -0.05433 -0.05411 1.86730 A50 1.91063 0.19321 0.00000 -0.02435 -0.02435 1.88629 A51 1.91063 0.04866 0.00000 0.04683 0.04713 1.95776 A52 1.91063 -0.02289 0.00000 0.00243 0.00241 1.91305 A53 1.91063 -0.00985 0.00000 -0.01564 -0.01568 1.89495 A54 1.91063 0.05290 0.00000 -0.00775 -0.00778 1.90285 A55 1.91063 -0.00646 0.00000 0.00005 0.00002 1.91065 A56 1.91063 -0.00649 0.00000 0.00923 0.00922 1.91986 A57 1.91063 -0.00721 0.00000 0.01168 0.01163 1.92226 A58 1.91063 0.01479 0.00000 0.00249 0.00232 1.91296 A59 1.91063 -0.01724 0.00000 -0.03130 -0.03215 1.87848 A60 1.91063 0.00487 0.00000 0.00044 0.00078 1.91142 A61 1.91063 0.00084 0.00000 0.00925 0.00889 1.91953 A62 1.91063 -0.00121 0.00000 0.01862 0.01853 1.92916 A63 1.91063 -0.00205 0.00000 0.00049 0.00095 1.91158 A64 2.05784 0.00216 0.00000 0.01433 0.01401 2.07185 D1 0.00000 -0.00866 0.00000 -0.00555 -0.00551 -0.00551 D2 3.14155 0.00953 0.00000 0.00809 0.00820 -3.13344 D3 -3.14155 -0.03236 0.00000 -0.03444 -0.03454 3.10710 D4 0.00000 -0.01417 0.00000 -0.02080 -0.02082 -0.02082 D5 -1.03814 0.00335 0.00000 0.03490 0.03457 -1.00358 D6 1.03765 -0.00316 0.00000 0.02697 0.02705 1.06471 D7 3.14133 0.00411 0.00000 0.03596 0.03562 -3.10624 D8 2.75410 -0.00366 0.00000 0.03923 0.03996 2.79406 D9 2.10341 0.02706 0.00000 0.06380 0.06338 2.16679 D10 -2.10398 0.02054 0.00000 0.05587 0.05587 -2.04811 D11 -0.00031 0.02782 0.00000 0.06486 0.06444 0.06413 D12 -0.38754 0.02004 0.00000 0.06813 0.06878 -0.31875 D13 2.10398 -0.03373 0.00000 -0.06656 -0.06639 2.03759 D14 -2.10341 -0.02227 0.00000 -0.07293 -0.07282 -2.17623 D15 0.00031 -0.00884 0.00000 -0.03704 -0.03713 -0.03683 D16 0.38754 -0.00902 0.00000 -0.03387 -0.03399 0.35354 D17 -1.12048 -0.05770 0.00000 -0.05852 -0.05833 -1.17881 D18 -1.03765 -0.01554 0.00000 -0.05292 -0.05281 -1.09047 D19 1.03814 -0.00408 0.00000 -0.05928 -0.05924 0.97890 D20 -3.14133 0.00935 0.00000 -0.02340 -0.02356 3.11830 D21 -2.75410 0.00917 0.00000 -0.02023 -0.02041 -2.77451 D22 2.02107 -0.03951 0.00000 -0.04488 -0.04475 1.97632 D23 0.00025 -0.01861 0.00000 -0.04719 -0.04684 -0.04658 D24 2.09989 0.14233 0.00000 -0.05920 -0.05883 2.04106 D25 -0.00025 0.01189 0.00000 0.03757 0.03719 0.03694 D26 -2.09989 -0.05343 0.00000 -0.02970 -0.02972 -2.12961 D27 1.54892 0.07132 0.00000 0.07986 0.07963 1.62855 D28 -0.55071 0.00600 0.00000 0.01259 0.01272 -0.53799 D29 2.02755 0.00030 0.00000 0.00941 0.01006 2.03761 D30 -1.27872 -0.04076 0.00000 0.02643 0.02717 -1.25155 D31 -2.43942 0.00138 0.00000 0.00156 0.00174 -2.43768 D32 0.04153 0.02437 0.00000 0.02436 0.02488 0.06641 D33 -0.13633 0.00503 0.00000 -0.00171 -0.00123 -0.13756 D34 0.00000 0.00083 0.00000 0.00108 0.00112 0.00112 D35 -0.37984 -0.01017 0.00000 -0.01602 -0.01533 -0.39517 D36 0.37991 -0.00192 0.00000 -0.01229 -0.01310 0.36680 D37 -2.10086 0.00662 0.00000 0.00860 0.00859 -2.09227 D38 2.09963 -0.01479 0.00000 0.03720 0.03704 2.13666 D39 -0.37991 0.00915 0.00000 -0.00183 -0.00141 -0.38132 D40 -0.75975 -0.00185 0.00000 -0.01893 -0.01786 -0.77762 D41 0.00000 0.00640 0.00000 -0.01520 -0.01564 -0.01564 D42 -2.48077 0.01494 0.00000 0.00569 0.00606 -2.47471 D43 1.71972 -0.00647 0.00000 0.03429 0.03450 1.75422 D44 0.37984 -0.00525 0.00000 0.01551 0.01535 0.39519 D45 0.00000 -0.01625 0.00000 -0.00159 -0.00111 -0.00111 D46 0.75975 -0.00800 0.00000 0.00214 0.00112 0.76087 D47 -1.72102 0.00054 0.00000 0.02303 0.02282 -1.69820 D48 2.47947 -0.02088 0.00000 0.05163 0.05126 2.53073 D49 2.10086 -0.02013 0.00000 0.01685 0.01682 2.11768 D50 1.72102 -0.03113 0.00000 -0.00026 0.00036 1.72138 D51 2.48077 -0.02288 0.00000 0.00347 0.00259 2.48336 D52 0.00000 -0.01434 0.00000 0.02437 0.02429 0.02429 D53 -2.08270 -0.03575 0.00000 0.05297 0.05273 -2.02997 D54 -2.09963 -0.02650 0.00000 0.05889 0.05917 -2.04045 D55 -2.47947 -0.03750 0.00000 0.04178 0.04272 -2.43675 D56 -1.71972 -0.02925 0.00000 0.04551 0.04495 -1.67477 D57 2.08270 -0.02071 0.00000 0.06641 0.06664 2.14934 D58 0.00000 -0.04212 0.00000 0.09500 0.09509 0.09509 D59 3.10992 -0.08282 0.00000 -0.09842 -0.09831 3.01161 D60 3.10859 -0.03337 0.00000 -0.12077 -0.12102 2.98757 D61 2.74647 -0.09960 0.00000 -0.08478 -0.08475 2.66172 D62 -1.01552 -0.07128 0.00000 -0.11115 -0.11141 -1.12694 D63 1.04719 -0.00976 0.00000 -0.07615 -0.07577 0.97143 D64 1.07887 0.00555 0.00000 -0.00352 -0.00399 1.07488 D65 1.44232 0.00216 0.00000 0.00739 0.00729 1.44961 D66 1.08020 -0.00542 0.00000 -0.00314 -0.00372 1.07648 D67 -1.07887 -0.01431 0.00000 -0.01721 -0.01919 -1.09806 D68 -3.14159 -0.04084 0.00000 -0.02617 -0.02608 3.11552 D69 3.14159 0.01271 0.00000 -0.19666 -0.19668 2.94492 D70 -1.04720 -0.01525 0.00000 -0.20469 -0.20471 -1.25191 D71 1.04720 0.00229 0.00000 -0.20471 -0.20467 0.84253 D72 3.14159 -0.00674 0.00000 0.05843 0.05819 -3.08340 D73 -1.04720 -0.00721 0.00000 0.05212 0.05103 -0.99617 D74 1.04720 -0.01729 0.00000 0.03383 0.03346 1.08066 D75 0.48733 -0.04158 0.00000 -0.05519 -0.05434 0.43298 D76 2.58172 -0.03351 0.00000 -0.06564 -0.06569 2.51604 D77 -1.60707 -0.03574 0.00000 -0.03686 -0.03667 -1.64374 Item Value Threshold Converged? Maximum Force 0.251607 0.000450 NO RMS Force 0.042890 0.000300 NO Maximum Displacement 0.568912 0.001800 NO RMS Displacement 0.111757 0.001200 NO Predicted change in Energy=-8.662126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194229 1.298480 0.668116 2 1 0 -2.018571 1.025002 1.299411 3 6 0 -0.331738 0.291067 0.365781 4 1 0 -0.577858 -0.659668 0.801560 5 6 0 -1.159865 2.685746 0.300226 6 1 0 -2.090220 2.921916 -0.193368 7 1 0 -1.069926 3.266903 1.207608 8 6 0 0.868805 0.267298 -0.425895 9 1 0 1.672583 0.009160 0.249945 10 1 0 0.757904 -0.490349 -1.183659 11 6 0 0.530740 3.289931 -1.094855 12 6 0 1.439540 2.220448 -1.423018 13 1 0 1.088871 4.090710 -0.627830 14 1 0 2.427424 2.497997 -1.091511 15 8 0 -0.113814 3.731215 -2.267835 16 8 0 1.518242 2.003645 -2.847913 17 6 0 0.886091 4.299322 -3.142092 18 1 0 0.463423 4.462887 -4.113825 19 1 0 1.209418 5.240054 -2.728062 20 1 0 1.711012 3.625439 -3.211497 21 6 0 0.258407 1.591638 -3.404382 22 1 0 0.377102 1.386144 -4.452142 23 1 0 -0.049562 0.701411 -2.888362 24 1 0 -0.466635 2.360445 -3.253403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073715 0.000000 3 C 1.360212 2.062942 0.000000 4 H 2.057198 2.271920 1.074419 0.000000 5 C 1.435629 2.119863 2.534675 3.432472 0.000000 6 H 2.044627 2.414914 3.213452 4.013087 1.079339 7 H 2.044796 2.436078 3.179495 3.978061 1.081283 8 C 2.552705 3.447859 1.438270 2.111574 3.239081 9 H 3.171092 3.969625 2.027361 2.411658 3.897359 10 H 3.231069 4.021286 2.049072 2.398755 3.995915 11 C 3.170089 4.166701 3.445361 4.519371 2.273639 12 C 3.487062 4.560618 3.171708 4.160974 3.153249 13 H 3.832567 4.771689 4.176443 5.233281 2.809275 14 H 4.201369 5.258621 3.821939 4.752504 3.852380 15 O 3.962992 4.865895 4.337976 5.377395 2.963472 16 O 4.496356 5.537787 4.084504 4.980515 4.189069 17 C 5.277355 6.235799 5.463917 6.502855 4.317305 18 H 5.968939 6.876225 6.172781 7.175363 5.027638 19 H 5.731278 6.663866 6.036513 7.103472 4.616115 20 H 5.376483 6.404714 5.299791 6.301246 4.632188 21 C 4.333743 5.256555 4.031611 4.843312 4.114935 22 H 5.356660 6.240996 4.991395 5.718276 5.161031 23 H 3.783555 4.638873 3.292028 3.968268 3.916306 24 H 4.127406 4.991997 4.171213 5.057290 3.635199 6 7 8 9 10 6 H 0.000000 7 H 1.767130 0.000000 8 C 3.982072 3.927422 0.000000 9 H 4.779055 4.364787 1.081413 0.000000 10 H 4.553685 4.814153 1.077281 1.772390 0.000000 11 C 2.795987 2.804282 3.114179 3.725017 3.788141 12 C 3.803065 3.783210 2.266007 2.782608 2.805412 13 H 3.414887 2.950914 3.835060 4.215478 4.626509 14 H 4.625525 4.255423 2.801493 2.926363 3.424325 15 O 2.977341 3.634342 4.044379 4.835713 4.444877 16 O 4.572836 4.974101 3.050056 3.687617 3.093196 17 C 4.410289 4.879732 4.861609 5.525394 5.176180 18 H 4.926019 5.665614 5.600726 6.351397 5.762563 19 H 4.762987 4.957644 5.490382 6.036995 5.952022 20 H 4.904428 5.233609 4.443648 5.006050 4.686177 21 C 4.194794 5.083447 3.316300 4.225901 3.084766 22 H 5.155912 6.137093 4.207642 5.067936 3.788036 23 H 4.044493 4.939622 2.663755 3.646088 2.231211 24 H 3.509287 4.591976 3.762907 4.730565 3.729660 11 12 13 14 15 11 C 0.000000 12 C 1.441320 0.000000 13 H 1.082067 2.062322 0.000000 14 H 2.055379 1.078354 2.131539 0.000000 15 O 1.409278 2.325735 2.065261 3.059813 0.000000 16 O 2.388076 1.443442 3.077168 2.038613 2.446343 17 C 2.310049 2.753768 2.531038 3.134543 1.444605 18 H 3.239527 3.636177 3.561160 4.105176 2.067903 19 H 2.632669 3.297593 2.397185 3.417706 2.058968 20 H 2.446586 2.290493 2.697939 2.505736 2.057104 21 C 2.879632 2.390875 3.826783 3.297802 2.451138 22 H 3.862562 3.316689 4.737790 4.090706 3.242153 23 H 3.202165 2.583047 4.230057 3.548501 3.093363 24 H 2.553044 2.646396 3.508140 3.615007 1.724772 16 17 18 19 20 16 O 0.000000 17 C 2.399226 0.000000 18 H 2.960244 1.072225 0.000000 19 H 3.253318 1.077469 1.755232 0.000000 20 H 1.673191 1.067441 1.752710 1.758491 0.000000 21 C 1.437565 2.791833 2.964693 3.830505 2.506713 22 H 2.063264 3.234487 3.096491 4.303234 2.886686 23 H 2.038494 3.726230 3.989187 4.712750 3.428408 24 H 2.057052 2.366749 2.454708 3.373023 2.518752 21 22 23 24 21 C 0.000000 22 H 1.074299 0.000000 23 H 1.074071 1.759634 0.000000 24 H 1.067494 1.760150 1.749172 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.572714 0.762332 0.374784 2 1 0 3.470300 1.176688 0.793725 3 6 0 2.621884 -0.566546 0.088706 4 1 0 3.559021 -1.041941 0.312651 5 6 0 1.514616 1.711847 0.175079 6 1 0 1.294238 2.169220 1.127557 7 1 0 1.869681 2.462671 -0.517283 8 6 0 1.645536 -1.458146 -0.477343 9 1 0 2.058795 -1.804681 -1.414671 10 1 0 1.509901 -2.283982 0.200988 11 6 0 -0.427749 0.859599 -0.643656 12 6 0 -0.378983 -0.550489 -0.938072 13 1 0 -0.681164 1.396094 -1.548544 14 1 0 -0.584496 -0.687461 -1.987762 15 8 0 -1.376557 1.091813 0.372171 16 8 0 -1.387916 -1.283833 -0.211586 17 6 0 -2.679252 0.737019 -0.141627 18 1 0 -3.389141 0.715070 0.661643 19 1 0 -2.977016 1.479006 -0.863936 20 1 0 -2.621234 -0.223374 -0.603914 21 6 0 -1.197460 -1.204319 1.211087 22 1 0 -1.933099 -1.809631 1.707625 23 1 0 -0.212052 -1.572237 1.428423 24 1 0 -1.275790 -0.187056 1.525070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0453286 0.9691533 0.7810262 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 565.8061547081 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.948641007 A.U. after 15 cycles Convg = 0.4435D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046573062 -0.071450463 -0.010081750 2 1 -0.004251595 0.000434529 0.001982187 3 6 -0.063887859 0.047522736 0.026196134 4 1 -0.000767205 -0.004879714 0.000323545 5 6 0.041729408 0.038311589 -0.036441367 6 1 0.007398000 0.013713479 -0.012082187 7 1 0.008176066 0.012638621 -0.006868563 8 6 0.035996204 0.050911797 -0.028943912 9 1 0.013371276 0.006239916 -0.010252579 10 1 0.010925692 0.005543061 -0.010834969 11 6 -0.083376841 -0.000700064 0.053186787 12 6 0.012510112 -0.091517484 0.009205719 13 1 -0.014212913 0.002692626 0.011030046 14 1 0.002663208 -0.020421042 0.002929165 15 8 -0.008006108 0.035715525 0.020242552 16 8 0.007233416 -0.044459655 0.036841642 17 6 0.010553542 0.039488292 -0.007293675 18 1 -0.007455485 0.000512348 -0.002878182 19 1 -0.001788402 0.009322849 0.000008827 20 1 -0.001293569 0.016860582 -0.009740965 21 6 -0.014527211 -0.024551948 -0.014729454 22 1 0.008574195 -0.002743132 -0.003672203 23 1 -0.003503024 -0.006738631 -0.001623808 24 1 -0.002633972 -0.012445816 -0.006502990 ------------------------------------------------------------------- Cartesian Forces: Max 0.091517484 RMS 0.027108357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.133581176 RMS 0.023135901 Search for a saddle point. Step number 2 out of a maximum of 144 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 --- -0.07902 -0.02651 -0.01769 -0.01180 -0.00984 Eigenvalues --- -0.00732 -0.00503 -0.00315 0.00092 0.00353 Eigenvalues --- 0.00931 0.01049 0.01583 0.01957 0.02142 Eigenvalues --- 0.02743 0.02945 0.04019 0.04606 0.04692 Eigenvalues --- 0.06142 0.06268 0.06569 0.07624 0.09129 Eigenvalues --- 0.09657 0.10071 0.10332 0.10645 0.11130 Eigenvalues --- 0.11777 0.11953 0.12314 0.13881 0.14132 Eigenvalues --- 0.14885 0.15084 0.15935 0.16873 0.17966 Eigenvalues --- 0.21583 0.22219 0.28383 0.29469 0.29925 Eigenvalues --- 0.30482 0.30786 0.31551 0.32692 0.34857 Eigenvalues --- 0.35492 0.36668 0.37860 0.38033 0.39370 Eigenvalues --- 0.39930 0.40001 0.40334 0.40528 0.41160 Eigenvalues --- 0.42848 0.46012 0.46819 0.51404 0.82490 Eigenvalues --- 2.42483 Eigenvectors required to have negative eigenvalues: A50 D63 D62 A34 D60 1 0.27629 0.27064 0.26718 -0.23389 0.22347 A31 D58 A27 D69 D70 1 -0.21665 0.20974 -0.20885 0.20114 0.19953 RFO step: Lambda0=7.532241309D-03 Lambda=-1.01343938D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.05420359 RMS(Int)= 0.00205230 Iteration 2 RMS(Cart)= 0.00192581 RMS(Int)= 0.00107736 Iteration 3 RMS(Cart)= 0.00001109 RMS(Int)= 0.00107732 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00107732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02903 0.00432 0.00000 0.00430 0.00430 2.03332 R2 2.57043 -0.05724 0.00000 -0.04825 -0.04787 2.52256 R3 2.71295 0.03230 0.00000 0.03766 0.03806 2.75101 R4 2.03036 0.00462 0.00000 0.00470 0.00470 2.03506 R5 2.71794 0.02783 0.00000 0.03367 0.03376 2.75169 R6 2.03965 0.01472 0.00000 0.01164 0.01198 2.05164 R7 2.04333 0.01160 0.00000 0.01536 0.01546 2.05879 R8 4.29656 -0.02970 0.00000 -0.05822 -0.05846 4.23809 R9 5.30876 -0.01315 0.00000 -0.03085 -0.03070 5.27806 R10 5.28365 -0.02654 0.00000 -0.03025 -0.03020 5.25345 R11 5.29932 -0.01666 0.00000 -0.04172 -0.04183 5.25750 R12 2.04357 0.00578 0.00000 0.01305 0.01465 2.05823 R13 2.03577 0.00560 0.00000 0.01096 0.01310 2.04887 R14 4.28213 -0.01531 0.00000 -0.09679 -0.09876 4.18338 R15 5.29405 -0.01319 0.00000 -0.09346 -0.09456 5.19950 R16 5.03377 -0.00546 0.00000 -0.01622 -0.01657 5.01720 R17 5.25837 -0.01848 0.00000 -0.11969 -0.11853 5.13984 R18 5.30146 -0.00720 0.00000 -0.05717 -0.05935 5.24211 R19 2.72370 0.13358 0.00000 0.04872 0.04835 2.77205 R20 2.04481 0.00918 0.00000 0.01295 0.01294 2.05775 R21 2.66315 0.03528 0.00000 0.00647 0.00647 2.66962 R22 2.03779 0.00436 0.00000 0.01047 0.01186 2.04966 R23 2.72771 0.00034 0.00000 0.00463 0.00525 2.73296 R24 2.72991 0.03808 0.00000 0.01668 0.01668 2.74658 R25 2.71660 0.02559 0.00000 0.00940 0.01082 2.72742 R26 2.02621 0.00563 0.00000 0.00532 0.00532 2.03153 R27 2.03612 0.00761 0.00000 0.00560 0.00560 2.04172 R28 2.01717 -0.01101 0.00000 0.00309 0.00309 2.02026 R29 2.03013 0.00505 0.00000 0.00451 0.00451 2.03464 R30 2.02970 -0.01863 0.00000 -0.00249 -0.00081 2.02889 R31 2.01727 -0.00809 0.00000 -0.00124 -0.00124 2.01603 A1 2.01403 -0.00517 0.00000 0.01112 0.01115 2.02518 A2 1.99892 -0.00872 0.00000 -0.01142 -0.01137 1.98755 A3 2.26991 0.01361 0.00000 -0.00039 -0.00082 2.26909 A4 2.00421 -0.00228 0.00000 0.01031 0.01069 2.01490 A5 2.29677 0.00666 0.00000 -0.00096 -0.00173 2.29505 A6 1.98214 -0.00448 0.00000 -0.00944 -0.00907 1.97307 A7 1.88388 0.00251 0.00000 0.00613 0.00620 1.89009 A8 1.88211 -0.00371 0.00000 -0.00076 -0.00050 1.88161 A9 2.01730 0.00755 0.00000 -0.00174 -0.00208 2.01522 A10 2.19825 0.00687 0.00000 0.00797 0.00764 2.20589 A11 1.91543 -0.00392 0.00000 -0.01715 -0.01714 1.89829 A12 2.01470 -0.00479 0.00000 -0.00282 -0.00304 2.01166 A13 1.51261 0.00017 0.00000 -0.00132 -0.00120 1.51141 A14 1.85496 -0.00373 0.00000 -0.01764 -0.01666 1.83830 A15 1.88901 0.01102 0.00000 0.01254 0.01316 1.90217 A16 2.02440 -0.00528 0.00000 -0.00271 -0.00312 2.02127 A17 2.19200 -0.00341 0.00000 0.02933 0.02913 2.22113 A18 1.79094 0.01636 0.00000 -0.07552 -0.07608 1.71486 A19 1.92648 0.00049 0.00000 0.01503 0.01292 1.93941 A20 1.49576 -0.00661 0.00000 -0.03091 -0.02760 1.46817 A21 2.63189 -0.01452 0.00000 0.09909 0.09709 2.72897 A22 2.03773 -0.00253 0.00000 -0.02028 -0.02263 2.01510 A23 0.96292 -0.02185 0.00000 0.04920 0.05083 1.01375 A24 1.09233 0.01737 0.00000 0.02597 0.02763 1.11996 A25 1.41254 0.01273 0.00000 0.03314 0.03523 1.44778 A26 1.99475 -0.02712 0.00000 -0.01524 -0.01581 1.97894 A27 1.82744 -0.02903 0.00000 0.02277 0.02284 1.85028 A28 0.64205 0.00608 0.00000 0.00492 0.00498 0.64703 A29 2.17342 -0.01829 0.00000 -0.00263 -0.00310 2.17032 A30 2.02836 0.00613 0.00000 -0.00389 -0.00388 2.02448 A31 1.45135 -0.03612 0.00000 0.02039 0.02063 1.47199 A32 2.14212 -0.02683 0.00000 -0.01812 -0.01873 2.12339 A33 1.51689 0.00222 0.00000 0.00424 0.00448 1.52137 A34 2.00964 -0.05099 0.00000 0.03119 0.03137 2.04101 A35 1.89881 0.00122 0.00000 0.00923 0.00933 1.90814 A36 1.90840 0.09585 0.00000 -0.00991 -0.00952 1.89887 A37 1.94273 -0.05038 0.00000 -0.01708 -0.01722 1.92551 A38 1.96121 0.00375 0.00000 0.01729 0.01761 1.97881 A39 1.89510 -0.02991 0.00000 -0.01747 -0.01854 1.87656 A40 0.64545 0.00358 0.00000 0.01849 0.01895 0.66440 A41 2.10086 -0.00197 0.00000 -0.01645 -0.01726 2.08359 A42 1.51375 -0.00394 0.00000 -0.01825 -0.01615 1.49760 A43 2.05960 -0.03208 0.00000 0.03143 0.02983 2.08943 A44 2.14643 0.01021 0.00000 0.04716 0.04758 2.19401 A45 2.03204 -0.00579 0.00000 -0.04324 -0.04392 1.98812 A46 1.52312 -0.03124 0.00000 -0.02140 -0.02114 1.50198 A47 1.89300 -0.00431 0.00000 0.01264 0.01161 1.90461 A48 1.95044 0.04081 0.00000 -0.01522 -0.01388 1.93655 A49 1.86730 -0.01075 0.00000 0.00918 0.00968 1.87698 A50 1.88629 0.10957 0.00000 -0.01746 -0.01746 1.86882 A51 1.95776 0.02791 0.00000 0.01950 0.01986 1.97762 A52 1.91305 -0.01474 0.00000 -0.01363 -0.01370 1.89934 A53 1.89495 -0.00324 0.00000 0.00881 0.00879 1.90374 A54 1.90285 0.02881 0.00000 -0.00903 -0.00912 1.89374 A55 1.91065 -0.00342 0.00000 -0.00184 -0.00185 1.90880 A56 1.91986 -0.00423 0.00000 -0.00615 -0.00630 1.91356 A57 1.92226 -0.00316 0.00000 0.02185 0.02182 1.94408 A58 1.91296 0.00540 0.00000 -0.01466 -0.01474 1.89822 A59 1.87848 -0.00837 0.00000 -0.00167 -0.00122 1.87727 A60 1.91142 0.00320 0.00000 0.00404 0.00383 1.91525 A61 1.91953 0.00124 0.00000 0.00004 -0.00037 1.91916 A62 1.92916 0.00036 0.00000 0.00078 0.00076 1.92992 A63 1.91158 -0.00203 0.00000 0.01144 0.01153 1.92311 A64 2.07185 -0.00314 0.00000 -0.02830 -0.02981 2.04204 D1 -0.00551 -0.00426 0.00000 -0.00434 -0.00401 -0.00952 D2 -3.13344 0.00530 0.00000 0.00401 0.00412 -3.12932 D3 3.10710 -0.01694 0.00000 -0.03557 -0.03514 3.07195 D4 -0.02082 -0.00738 0.00000 -0.02722 -0.02702 -0.04784 D5 -1.00358 0.00319 0.00000 0.04339 0.04333 -0.96025 D6 1.06471 -0.00210 0.00000 0.02602 0.02614 1.09085 D7 -3.10624 0.00306 0.00000 0.02648 0.02652 -3.07971 D8 2.79406 -0.00176 0.00000 0.02721 0.02755 2.82161 D9 2.16679 0.01574 0.00000 0.07411 0.07363 2.24042 D10 -2.04811 0.01045 0.00000 0.05674 0.05644 -1.99167 D11 0.06413 0.01561 0.00000 0.05720 0.05682 0.12095 D12 -0.31875 0.01079 0.00000 0.05793 0.05785 -0.26091 D13 2.03759 -0.01718 0.00000 -0.08030 -0.07750 1.96009 D14 -2.17623 -0.01295 0.00000 -0.06570 -0.06467 -2.24089 D15 -0.03683 -0.00505 0.00000 -0.03578 -0.03577 -0.07260 D16 0.35354 -0.00459 0.00000 -0.03827 -0.03935 0.31419 D17 -1.17881 -0.03134 0.00000 -0.03186 -0.03234 -1.21115 D18 -1.09047 -0.00772 0.00000 -0.07215 -0.06965 -1.16012 D19 0.97890 -0.00350 0.00000 -0.05755 -0.05682 0.92208 D20 3.11830 0.00441 0.00000 -0.02763 -0.02792 3.09038 D21 -2.77451 0.00487 0.00000 -0.03012 -0.03150 -2.80601 D22 1.97632 -0.02189 0.00000 -0.02371 -0.02449 1.95183 D23 -0.04658 -0.00977 0.00000 -0.01568 -0.01584 -0.06243 D24 2.04106 0.07369 0.00000 -0.02117 -0.02136 2.01969 D25 0.03694 0.00610 0.00000 0.06083 0.06100 0.09793 D26 -2.12961 -0.02703 0.00000 0.08113 0.08030 -2.04931 D27 1.62855 0.03707 0.00000 -0.01779 -0.01680 1.61175 D28 -0.53799 0.00395 0.00000 0.00251 0.00250 -0.53549 D29 2.03761 -0.00012 0.00000 0.04008 0.03881 2.07642 D30 -1.25155 -0.02452 0.00000 0.10903 0.11502 -1.13653 D31 -2.43768 0.00114 0.00000 0.10841 0.10320 -2.33448 D32 0.06641 0.01309 0.00000 0.00714 0.00734 0.07376 D33 -0.13756 0.00196 0.00000 0.00167 0.00154 -0.13603 D34 0.00112 0.00065 0.00000 -0.03089 -0.03104 -0.02992 D35 -0.39517 -0.00581 0.00000 -0.06325 -0.06155 -0.45673 D36 0.36680 -0.00042 0.00000 -0.03839 -0.03936 0.32744 D37 -2.09227 0.00258 0.00000 -0.04205 -0.04189 -2.13416 D38 2.13666 -0.00548 0.00000 -0.05230 -0.05276 2.08390 D39 -0.38132 0.00384 0.00000 -0.02543 -0.02525 -0.40656 D40 -0.77762 -0.00262 0.00000 -0.05779 -0.05576 -0.83337 D41 -0.01564 0.00277 0.00000 -0.03293 -0.03356 -0.04920 D42 -2.47471 0.00577 0.00000 -0.03659 -0.03609 -2.51080 D43 1.75422 -0.00229 0.00000 -0.04684 -0.04696 1.70726 D44 0.39519 -0.00142 0.00000 -0.02587 -0.02607 0.36912 D45 -0.00111 -0.00788 0.00000 -0.05823 -0.05658 -0.05768 D46 0.76087 -0.00249 0.00000 -0.03337 -0.03439 0.72649 D47 -1.69820 0.00051 0.00000 -0.03703 -0.03691 -1.73511 D48 2.53073 -0.00755 0.00000 -0.04728 -0.04779 2.48294 D49 2.11768 -0.00962 0.00000 -0.02203 -0.02235 2.09533 D50 1.72138 -0.01608 0.00000 -0.05439 -0.05286 1.66853 D51 2.48336 -0.01069 0.00000 -0.02953 -0.03066 2.45270 D52 0.02429 -0.00769 0.00000 -0.03319 -0.03319 -0.00890 D53 -2.02997 -0.01575 0.00000 -0.04344 -0.04406 -2.07403 D54 -2.04045 -0.01148 0.00000 -0.04334 -0.04352 -2.08397 D55 -2.43675 -0.01793 0.00000 -0.07570 -0.07402 -2.51078 D56 -1.67477 -0.01254 0.00000 -0.05084 -0.05183 -1.72660 D57 2.14934 -0.00955 0.00000 -0.05450 -0.05436 2.09498 D58 0.09509 -0.01760 0.00000 -0.06475 -0.06523 0.02985 D59 3.01161 -0.04168 0.00000 -0.01806 -0.01788 2.99373 D60 2.98757 -0.01644 0.00000 -0.03140 -0.03136 2.95621 D61 2.66172 -0.05325 0.00000 -0.02376 -0.02377 2.63796 D62 -1.12694 -0.03928 0.00000 -0.02814 -0.02855 -1.15548 D63 0.97143 -0.00681 0.00000 -0.03396 -0.03377 0.93765 D64 1.07488 0.00218 0.00000 0.00741 0.00751 1.08239 D65 1.44961 0.00201 0.00000 0.00103 -0.00186 1.44775 D66 1.07648 -0.00308 0.00000 0.04708 0.04731 1.12378 D67 -1.09806 -0.00905 0.00000 0.00824 0.00745 -1.09061 D68 3.11552 -0.02020 0.00000 -0.00423 -0.00472 3.11079 D69 2.94492 0.00400 0.00000 0.03410 0.03421 2.97913 D70 -1.25191 -0.01076 0.00000 0.02914 0.02912 -1.22279 D71 0.84253 0.00041 0.00000 0.05550 0.05541 0.89794 D72 -3.08340 -0.00210 0.00000 0.00072 0.00033 -3.08308 D73 -0.99617 -0.00248 0.00000 -0.00854 -0.00906 -1.00522 D74 1.08066 -0.00800 0.00000 0.00648 0.00626 1.08692 D75 0.43298 -0.02325 0.00000 -0.01039 -0.01051 0.42247 D76 2.51604 -0.02101 0.00000 -0.02905 -0.02917 2.48686 D77 -1.64374 -0.02108 0.00000 -0.02067 -0.02093 -1.66467 Item Value Threshold Converged? Maximum Force 0.133581 0.000450 NO RMS Force 0.023136 0.000300 NO Maximum Displacement 0.227785 0.001800 NO RMS Displacement 0.054626 0.001200 NO Predicted change in Energy=-3.015680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196730 1.273090 0.608767 2 1 0 -2.040908 0.996640 1.215967 3 6 0 -0.326829 0.298013 0.336007 4 1 0 -0.560041 -0.662836 0.762748 5 6 0 -1.154462 2.687613 0.267289 6 1 0 -2.094820 2.952054 -0.206521 7 1 0 -1.058475 3.251501 1.194517 8 6 0 0.913901 0.297314 -0.426168 9 1 0 1.701543 0.125217 0.306147 10 1 0 0.878443 -0.502713 -1.157074 11 6 0 0.514715 3.300089 -1.099618 12 6 0 1.430232 2.202243 -1.428828 13 1 0 1.074933 4.108934 -0.633079 14 1 0 2.436515 2.477608 -1.132192 15 8 0 -0.100794 3.751499 -2.288357 16 8 0 1.448393 1.953431 -2.853368 17 6 0 0.941688 4.342206 -3.111007 18 1 0 0.539323 4.547105 -4.086622 19 1 0 1.268598 5.266477 -2.656929 20 1 0 1.745871 3.642651 -3.193671 21 6 0 0.169884 1.535201 -3.376416 22 1 0 0.279996 1.314333 -4.424437 23 1 0 -0.123989 0.650236 -2.844265 24 1 0 -0.549844 2.308937 -3.229895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.334879 2.049507 0.000000 4 H 2.043745 2.269854 1.076906 0.000000 5 C 1.455771 2.131940 2.529800 3.438652 0.000000 6 H 2.071275 2.418682 3.234820 4.045054 1.085679 7 H 2.067928 2.459681 3.161556 3.969496 1.089465 8 C 2.545191 3.452038 1.456133 2.123185 3.236131 9 H 3.131961 3.948809 2.035938 2.438088 3.837206 10 H 3.252386 4.049938 2.079214 2.404285 4.042239 11 C 3.155368 4.147170 3.432444 4.508689 2.242702 12 C 3.451963 4.527387 3.134963 4.119814 3.129383 13 H 3.839876 4.776380 4.174587 5.233666 2.793030 14 H 4.205030 5.268248 3.813438 4.736299 3.859763 15 O 3.966978 4.861438 4.343379 5.385768 2.961992 16 O 4.409753 5.445196 4.007984 4.894379 4.129452 17 C 5.275322 6.229879 5.463198 6.504738 4.306322 18 H 5.981616 6.883374 6.193920 7.201977 5.028236 19 H 5.717495 6.647079 6.015703 7.084833 4.590513 20 H 5.360248 6.386390 5.285954 6.285515 4.615439 21 C 4.221140 5.125196 3.944546 4.743082 4.044568 22 H 5.245528 6.107510 4.905402 5.614423 5.094690 23 H 3.669081 4.503339 3.206140 3.863268 3.859346 24 H 4.028246 4.869403 4.099903 4.977221 3.569210 6 7 8 9 10 6 H 0.000000 7 H 1.768216 0.000000 8 C 4.018494 3.904371 0.000000 9 H 4.760904 4.263866 1.089166 0.000000 10 H 4.656099 4.834848 1.084215 1.792430 0.000000 11 C 2.780004 2.782147 3.103150 3.669407 3.820589 12 C 3.805554 3.765175 2.213747 2.719886 2.774005 13 H 3.401126 2.937129 3.820627 4.140626 4.645478 14 H 4.649190 4.269361 2.751455 2.853549 3.363112 15 O 2.991537 3.646582 4.053239 4.809344 4.509659 16 O 4.534027 4.935052 2.986587 3.659096 3.038898 17 C 4.425940 4.871121 4.854924 5.480631 5.224471 18 H 4.953593 5.667625 5.621383 6.340368 5.847898 19 H 4.761684 4.930419 5.458451 5.949774 5.973721 20 H 4.914356 5.222408 4.420693 4.962160 4.699383 21 C 4.145430 5.034677 3.284796 4.230284 3.095259 22 H 5.110058 6.092353 4.174005 5.080671 3.786219 23 H 4.017491 4.894037 2.654988 3.678764 2.276131 24 H 3.455624 4.552203 3.748341 4.726623 3.773853 11 12 13 14 15 11 C 0.000000 12 C 1.466907 0.000000 13 H 1.088914 2.096407 0.000000 14 H 2.090659 1.084632 2.182714 0.000000 15 O 1.412700 2.341586 2.061563 3.065527 0.000000 16 O 2.400183 1.446219 3.116945 2.052704 2.439726 17 C 2.305211 2.765474 2.492448 3.102732 1.453429 18 H 3.236950 3.654581 3.522191 4.075636 2.067969 19 H 2.619206 3.305131 2.339526 3.386243 2.075148 20 H 2.453193 2.299799 2.687790 2.466579 2.059518 21 C 2.901300 2.413818 3.868994 3.326002 2.483770 22 H 3.879786 3.329429 4.776621 4.103981 3.263068 23 H 3.236272 2.613003 4.276605 3.581433 3.150778 24 H 2.579486 2.678792 3.552935 3.653375 1.780203 16 17 18 19 20 16 O 0.000000 17 C 2.455478 0.000000 18 H 3.012385 1.075037 0.000000 19 H 3.323730 1.080432 1.758795 0.000000 20 H 1.748645 1.069075 1.752471 1.775583 0.000000 21 C 1.443288 2.923252 3.116479 3.955661 2.637892 22 H 2.059577 3.366148 3.260703 4.440817 3.014073 23 H 2.042250 3.851943 4.143552 4.825357 3.545843 24 H 2.064245 2.524477 2.632425 3.518816 2.655261 21 22 23 24 21 C 0.000000 22 H 1.076687 0.000000 23 H 1.073643 1.761015 0.000000 24 H 1.066838 1.762045 1.755378 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.529638 0.773796 0.399973 2 1 0 3.410140 1.199081 0.848971 3 6 0 2.607972 -0.515645 0.063657 4 1 0 3.551718 -0.991287 0.270625 5 6 0 1.451780 1.730642 0.195188 6 1 0 1.229951 2.202994 1.147225 7 1 0 1.808627 2.491073 -0.498598 8 6 0 1.644648 -1.409308 -0.563796 9 1 0 2.058177 -1.634635 -1.545887 10 1 0 1.553146 -2.307226 0.036949 11 6 0 -0.453497 0.876257 -0.623141 12 6 0 -0.362456 -0.553588 -0.937897 13 1 0 -0.730385 1.426099 -1.521328 14 1 0 -0.603043 -0.703015 -1.984900 15 8 0 -1.427003 1.059563 0.384037 16 8 0 -1.312924 -1.316207 -0.159070 17 6 0 -2.711653 0.701643 -0.193910 18 1 0 -3.448148 0.672801 0.588681 19 1 0 -2.991763 1.449007 -0.922139 20 1 0 -2.624775 -0.265396 -0.641360 21 6 0 -1.079836 -1.237361 1.263088 22 1 0 -1.787405 -1.874459 1.765788 23 1 0 -0.080158 -1.583019 1.447132 24 1 0 -1.186237 -0.227479 1.590138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0194929 0.9788677 0.7920783 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 565.1602268491 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.978377984 A.U. after 13 cycles Convg = 0.3640D-08 -V/T = 2.0031 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 0.028653188 -0.037830027 -0.004238369 2 1 -0.003283046 0.000880313 0.000575059 3 6 -0.039937732 0.022581178 0.011598576 4 1 -0.000798544 -0.003620454 -0.001389745 5 6 0.039823469 0.033741923 -0.033702059 6 1 0.010889904 0.010568620 -0.009846528 7 1 0.008523792 0.008039423 -0.010481751 8 6 0.031616257 0.055308384 -0.020670120 9 1 0.009535980 0.004726744 -0.014004559 10 1 0.010255390 0.009545599 -0.005917368 11 6 -0.074343841 -0.008571653 0.052944710 12 6 0.000925213 -0.087435208 0.010129840 13 1 -0.014566192 -0.003115994 0.009919876 14 1 -0.002247328 -0.018551369 0.000787818 15 8 -0.001269079 0.034640132 0.016733968 16 8 0.006794598 -0.031814151 0.031492590 17 6 0.003899627 0.028036411 -0.007730183 18 1 -0.005647695 0.000517512 -0.001614992 19 1 -0.001036799 0.005436397 0.000208665 20 1 0.000086747 0.014497779 -0.007492480 21 6 -0.007745662 -0.020069339 -0.009567645 22 1 0.006892809 -0.002040993 -0.002123501 23 1 -0.004472858 -0.006777048 -0.000990688 24 1 -0.002548198 -0.008694176 -0.004621116 ------------------------------------------------------------------- Cartesian Forces: Max 0.087435208 RMS 0.022461614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.099847699 RMS 0.017990189 Search for a saddle point. Step number 3 out of a maximum of 144 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 --- -0.07455 -0.02222 -0.01320 -0.01198 -0.00740 Eigenvalues --- -0.00718 -0.00460 -0.00235 0.00155 0.00648 Eigenvalues --- 0.00996 0.01075 0.01590 0.01963 0.02152 Eigenvalues --- 0.02742 0.02942 0.04021 0.04598 0.04688 Eigenvalues --- 0.06157 0.06283 0.06554 0.07604 0.09091 Eigenvalues --- 0.09653 0.10051 0.10310 0.10650 0.11130 Eigenvalues --- 0.11768 0.11947 0.12324 0.13860 0.14139 Eigenvalues --- 0.14888 0.15055 0.15932 0.16848 0.17931 Eigenvalues --- 0.21560 0.22216 0.28336 0.29447 0.29892 Eigenvalues --- 0.30472 0.30771 0.31536 0.32695 0.34846 Eigenvalues --- 0.35507 0.36735 0.37883 0.38088 0.39370 Eigenvalues --- 0.39935 0.40008 0.40333 0.40526 0.41250 Eigenvalues --- 0.43001 0.45987 0.46783 0.51342 0.82382 Eigenvalues --- 2.40713 Eigenvectors required to have negative eigenvalues: D62 A50 D63 D69 D70 1 0.27055 0.26883 0.25970 0.23298 0.23048 D60 A34 D61 A31 A27 1 0.21921 -0.20875 0.20125 -0.20052 -0.19030 RFO step: Lambda0=1.531542627D-02 Lambda=-8.62189514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.08846893 RMS(Int)= 0.00738109 Iteration 2 RMS(Cart)= 0.01143893 RMS(Int)= 0.00070505 Iteration 3 RMS(Cart)= 0.00026623 RMS(Int)= 0.00066891 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00066891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00267 0.00000 0.00460 0.00460 2.03793 R2 2.52256 -0.02880 0.00000 -0.01659 -0.01656 2.50599 R3 2.75101 0.02008 0.00000 0.02889 0.02905 2.78005 R4 2.03506 0.00285 0.00000 0.00327 0.00327 2.03833 R5 2.75169 0.01697 0.00000 0.02461 0.02449 2.77619 R6 2.05164 0.00982 0.00000 0.00583 0.00583 2.05746 R7 2.05879 0.00691 0.00000 0.00753 0.00797 2.06676 R8 4.23809 -0.02909 0.00000 -0.02474 -0.02493 4.21317 R9 5.27806 -0.01574 0.00000 -0.01055 -0.01031 5.26776 R10 5.25345 -0.02585 0.00000 0.00157 0.00184 5.25528 R11 5.25750 -0.01782 0.00000 -0.01139 -0.01179 5.24571 R12 2.05823 0.00291 0.00000 0.00634 0.00642 2.06464 R13 2.04887 0.00242 0.00000 0.00949 0.01036 2.05923 R14 4.18338 -0.01619 0.00000 -0.08623 -0.08696 4.09641 R15 5.19950 -0.01512 0.00000 -0.10364 -0.10425 5.09525 R16 5.01720 -0.00527 0.00000 -0.04382 -0.04372 4.97348 R17 5.13984 -0.02101 0.00000 -0.10393 -0.10303 5.03681 R18 5.24211 -0.00990 0.00000 -0.05758 -0.05891 5.18320 R19 2.77205 0.09985 0.00000 0.05429 0.05425 2.82630 R20 2.05775 0.00584 0.00000 0.00946 0.00939 2.06714 R21 2.66962 0.02820 0.00000 0.00579 0.00579 2.67540 R22 2.04966 0.00181 0.00000 0.00759 0.00820 2.05786 R23 2.73296 -0.00370 0.00000 0.00284 0.00307 2.73602 R24 2.74658 0.02718 0.00000 0.00670 0.00670 2.75329 R25 2.72742 0.01696 0.00000 0.00389 0.00436 2.73178 R26 2.03153 0.00368 0.00000 0.00123 0.00123 2.03275 R27 2.04172 0.00442 0.00000 0.00783 0.00783 2.04955 R28 2.02026 -0.00884 0.00000 0.00432 0.00432 2.02458 R29 2.03464 0.00319 0.00000 0.00348 0.00348 2.03813 R30 2.02889 -0.01568 0.00000 -0.00380 -0.00273 2.02616 R31 2.01603 -0.00522 0.00000 0.00242 0.00242 2.01845 A1 2.02518 -0.00320 0.00000 -0.00590 -0.00580 2.01938 A2 1.98755 -0.00692 0.00000 -0.02042 -0.02030 1.96725 A3 2.26909 0.00966 0.00000 0.02624 0.02604 2.29513 A4 2.01490 -0.00029 0.00000 0.00411 0.00442 2.01931 A5 2.29505 0.00271 0.00000 -0.00211 -0.00270 2.29234 A6 1.97307 -0.00254 0.00000 -0.00205 -0.00176 1.97131 A7 1.89009 0.00111 0.00000 0.01740 0.01738 1.90746 A8 1.88161 -0.00464 0.00000 -0.00283 -0.00286 1.87876 A9 2.01522 0.00610 0.00000 -0.01992 -0.02002 1.99520 A10 2.20589 0.00522 0.00000 -0.03529 -0.03529 2.17061 A11 1.89829 -0.00277 0.00000 -0.01259 -0.01241 1.88588 A12 2.01166 -0.00252 0.00000 0.02466 0.02460 2.03627 A13 1.51141 0.00125 0.00000 0.00109 0.00110 1.51251 A14 1.83830 -0.00204 0.00000 -0.00060 -0.00007 1.83823 A15 1.90217 0.00732 0.00000 0.01885 0.01945 1.92162 A16 2.02127 -0.00427 0.00000 -0.01760 -0.01754 2.00373 A17 2.22113 -0.00230 0.00000 0.00916 0.00919 2.23032 A18 1.71486 0.01067 0.00000 -0.07781 -0.07820 1.63666 A19 1.93941 0.00108 0.00000 0.00512 0.00340 1.94281 A20 1.46817 -0.00576 0.00000 -0.02383 -0.02224 1.44593 A21 2.72897 -0.00933 0.00000 0.08025 0.07929 2.80827 A22 2.01510 -0.00175 0.00000 -0.01786 -0.01919 1.99590 A23 1.01375 -0.01607 0.00000 0.03667 0.03850 1.05225 A24 1.11996 0.01311 0.00000 0.03415 0.03505 1.15501 A25 1.44778 0.00959 0.00000 0.04537 0.04683 1.49461 A26 1.97894 -0.01934 0.00000 -0.02285 -0.02280 1.95614 A27 1.85028 -0.02342 0.00000 0.04731 0.04700 1.89728 A28 0.64703 0.00485 0.00000 -0.00021 -0.00012 0.64691 A29 2.17032 -0.01259 0.00000 -0.03400 -0.03364 2.13668 A30 2.02448 0.00559 0.00000 0.01552 0.01533 2.03981 A31 1.47199 -0.02969 0.00000 0.04680 0.04684 1.51883 A32 2.12339 -0.01975 0.00000 -0.00547 -0.00596 2.11743 A33 1.52137 0.00239 0.00000 0.00114 0.00154 1.52291 A34 2.04101 -0.04063 0.00000 0.03217 0.03205 2.07306 A35 1.90814 -0.00107 0.00000 0.01256 0.01223 1.92037 A36 1.89887 0.07518 0.00000 -0.01758 -0.01691 1.88196 A37 1.92551 -0.03805 0.00000 -0.02381 -0.02408 1.90144 A38 1.97881 0.00379 0.00000 0.03720 0.03668 2.01549 A39 1.87656 -0.02201 0.00000 -0.03581 -0.03618 1.84038 A40 0.66440 0.00314 0.00000 0.01435 0.01434 0.67874 A41 2.08359 -0.00136 0.00000 0.01633 0.01570 2.09929 A42 1.49760 -0.00290 0.00000 -0.02427 -0.02346 1.47415 A43 2.08943 -0.02319 0.00000 0.00243 0.00113 2.09056 A44 2.19401 0.00856 0.00000 0.05310 0.05279 2.24680 A45 1.98812 -0.00468 0.00000 -0.04513 -0.04521 1.94290 A46 1.50198 -0.02332 0.00000 -0.03697 -0.03636 1.46561 A47 1.90461 -0.00376 0.00000 0.01584 0.01491 1.91952 A48 1.93655 0.03064 0.00000 -0.02864 -0.02697 1.90958 A49 1.87698 -0.00937 0.00000 0.02943 0.02973 1.90670 A50 1.86882 0.09353 0.00000 0.01741 0.01741 1.88623 A51 1.97762 0.02096 0.00000 0.01631 0.01616 1.99378 A52 1.89934 -0.01163 0.00000 -0.00767 -0.00769 1.89166 A53 1.90374 -0.00315 0.00000 -0.00850 -0.00854 1.89520 A54 1.89374 0.02417 0.00000 0.01109 0.01108 1.90482 A55 1.90880 -0.00232 0.00000 0.00220 0.00215 1.91095 A56 1.91356 -0.00352 0.00000 -0.01557 -0.01557 1.89799 A57 1.94408 -0.00366 0.00000 0.01797 0.01795 1.96203 A58 1.89822 0.00383 0.00000 -0.01594 -0.01589 1.88233 A59 1.87727 -0.00487 0.00000 0.00632 0.00643 1.88369 A60 1.91525 0.00148 0.00000 0.00257 0.00236 1.91761 A61 1.91916 0.00083 0.00000 0.00133 0.00131 1.92046 A62 1.92992 0.00053 0.00000 -0.00476 -0.00480 1.92513 A63 1.92311 -0.00185 0.00000 0.01044 0.01035 1.93347 A64 2.04204 -0.00416 0.00000 -0.03691 -0.03754 2.00449 D1 -0.00952 -0.00324 0.00000 -0.00560 -0.00544 -0.01496 D2 -3.12932 0.00450 0.00000 -0.00264 -0.00268 -3.13200 D3 3.07195 -0.01350 0.00000 -0.00819 -0.00762 3.06433 D4 -0.04784 -0.00575 0.00000 -0.00523 -0.00486 -0.05270 D5 -0.96025 0.00358 0.00000 -0.00925 -0.00939 -0.96964 D6 1.09085 -0.00159 0.00000 -0.01635 -0.01635 1.07450 D7 -3.07971 0.00285 0.00000 -0.02614 -0.02638 -3.10610 D8 2.82161 -0.00133 0.00000 -0.03285 -0.03236 2.78926 D9 2.24042 0.01357 0.00000 -0.00707 -0.00761 2.23281 D10 -1.99167 0.00839 0.00000 -0.01416 -0.01457 -2.00624 D11 0.12095 0.01283 0.00000 -0.02396 -0.02460 0.09635 D12 -0.26091 0.00866 0.00000 -0.03067 -0.03058 -0.29148 D13 1.96009 -0.01459 0.00000 -0.02374 -0.02171 1.93838 D14 -2.24089 -0.01073 0.00000 -0.00850 -0.00766 -2.24856 D15 -0.07260 -0.00482 0.00000 0.00803 0.00809 -0.06451 D16 0.31419 -0.00474 0.00000 0.00464 0.00433 0.31852 D17 -1.21115 -0.02465 0.00000 0.00515 0.00428 -1.20687 D18 -1.16012 -0.00701 0.00000 -0.02090 -0.01906 -1.17918 D19 0.92208 -0.00315 0.00000 -0.00565 -0.00502 0.91707 D20 3.09038 0.00276 0.00000 0.01087 0.01073 3.10111 D21 -2.80601 0.00284 0.00000 0.00749 0.00697 -2.79904 D22 1.95183 -0.01707 0.00000 0.00800 0.00692 1.95875 D23 -0.06243 -0.00760 0.00000 0.05604 0.05476 -0.00766 D24 2.01969 0.05846 0.00000 0.05242 0.05114 2.07083 D25 0.09793 0.00573 0.00000 0.02895 0.02887 0.12680 D26 -2.04931 -0.01988 0.00000 0.06674 0.06593 -1.98338 D27 1.61175 0.02769 0.00000 -0.03973 -0.03928 1.57247 D28 -0.53549 0.00207 0.00000 -0.00195 -0.00222 -0.53772 D29 2.07642 0.00058 0.00000 0.02510 0.02395 2.10037 D30 -1.13653 -0.02218 0.00000 0.08163 0.08451 -1.05201 D31 -2.33448 0.00340 0.00000 0.09303 0.08956 -2.24492 D32 0.07376 0.01114 0.00000 0.01057 0.01079 0.08455 D33 -0.13603 0.00255 0.00000 0.00823 0.00850 -0.12753 D34 -0.02992 -0.00002 0.00000 -0.04909 -0.04936 -0.07928 D35 -0.45673 -0.00518 0.00000 -0.07490 -0.07477 -0.53149 D36 0.32744 -0.00127 0.00000 -0.04572 -0.04564 0.28180 D37 -2.13416 0.00118 0.00000 -0.06156 -0.06166 -2.19582 D38 2.08390 -0.00338 0.00000 -0.09035 -0.09092 1.99299 D39 -0.40656 0.00209 0.00000 -0.04943 -0.04931 -0.45588 D40 -0.83337 -0.00308 0.00000 -0.07524 -0.07472 -0.90809 D41 -0.04920 0.00084 0.00000 -0.04605 -0.04559 -0.09480 D42 -2.51080 0.00328 0.00000 -0.06190 -0.06161 -2.57241 D43 1.70726 -0.00128 0.00000 -0.09069 -0.09087 1.61639 D44 0.36912 -0.00115 0.00000 -0.05784 -0.05810 0.31102 D45 -0.05768 -0.00631 0.00000 -0.08365 -0.08350 -0.14119 D46 0.72649 -0.00240 0.00000 -0.05447 -0.05438 0.67211 D47 -1.73511 0.00005 0.00000 -0.07031 -0.07040 -1.80551 D48 2.48294 -0.00451 0.00000 -0.09910 -0.09965 2.38329 D49 2.09533 -0.00779 0.00000 -0.05036 -0.05062 2.04471 D50 1.66853 -0.01295 0.00000 -0.07616 -0.07603 1.59250 D51 2.45270 -0.00903 0.00000 -0.04698 -0.04690 2.40579 D52 -0.00890 -0.00659 0.00000 -0.06282 -0.06292 -0.07183 D53 -2.07403 -0.01115 0.00000 -0.09161 -0.09218 -2.16621 D54 -2.08397 -0.00909 0.00000 -0.08250 -0.08280 -2.16677 D55 -2.51078 -0.01425 0.00000 -0.10831 -0.10821 -2.61898 D56 -1.72660 -0.01033 0.00000 -0.07913 -0.07908 -1.80569 D57 2.09498 -0.00789 0.00000 -0.09497 -0.09510 1.99988 D58 0.02985 -0.01245 0.00000 -0.12376 -0.12436 -0.09450 D59 2.99373 -0.03224 0.00000 0.01009 0.01016 3.00389 D60 2.95621 -0.01220 0.00000 0.02268 0.02222 2.97843 D61 2.63796 -0.04113 0.00000 -0.00712 -0.00713 2.63082 D62 -1.15548 -0.02731 0.00000 0.00070 0.00059 -1.15489 D63 0.93765 -0.00481 0.00000 -0.00929 -0.00878 0.92887 D64 1.08239 0.00248 0.00000 0.01459 0.01482 1.09721 D65 1.44775 0.00334 0.00000 0.00083 -0.00048 1.44727 D66 1.12378 -0.00153 0.00000 0.04728 0.04763 1.17141 D67 -1.09061 -0.00706 0.00000 0.01097 0.00983 -1.08078 D68 3.11079 -0.01440 0.00000 -0.00990 -0.01061 3.10019 D69 2.97913 0.00396 0.00000 -0.23852 -0.23856 2.74057 D70 -1.22279 -0.00751 0.00000 -0.24533 -0.24531 -1.46810 D71 0.89794 0.00089 0.00000 -0.22180 -0.22178 0.67616 D72 -3.08308 -0.00169 0.00000 -0.02257 -0.02261 -3.10569 D73 -1.00522 -0.00134 0.00000 -0.02620 -0.02621 -1.03143 D74 1.08692 -0.00563 0.00000 -0.00837 -0.00840 1.07852 D75 0.42247 -0.01873 0.00000 -0.00625 -0.00643 0.41603 D76 2.48686 -0.01651 0.00000 -0.02096 -0.02104 2.46582 D77 -1.66467 -0.01652 0.00000 -0.01915 -0.01931 -1.68398 Item Value Threshold Converged? Maximum Force 0.099848 0.000450 NO RMS Force 0.017990 0.000300 NO Maximum Displacement 0.436092 0.001800 NO RMS Displacement 0.093852 0.001200 NO Predicted change in Energy=-2.539738D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171790 1.249862 0.560990 2 1 0 -2.014782 0.962184 1.168943 3 6 0 -0.290137 0.291630 0.309873 4 1 0 -0.503889 -0.668396 0.752726 5 6 0 -1.182951 2.679531 0.214324 6 1 0 -2.125648 2.924264 -0.272329 7 1 0 -1.125740 3.247336 1.147310 8 6 0 0.964282 0.303199 -0.454679 9 1 0 1.756142 0.179799 0.287897 10 1 0 0.969364 -0.511560 -1.178273 11 6 0 0.499251 3.318135 -1.102150 12 6 0 1.413360 2.182710 -1.436930 13 1 0 1.059570 4.116924 -0.607618 14 1 0 2.438809 2.441682 -1.177611 15 8 0 -0.036571 3.815233 -2.314656 16 8 0 1.335568 1.904579 -2.855674 17 6 0 1.053467 4.400291 -3.084269 18 1 0 0.770093 4.408106 -4.121930 19 1 0 1.209368 5.418257 -2.744066 20 1 0 1.928845 3.793093 -2.970964 21 6 0 0.025564 1.494576 -3.309034 22 1 0 0.092855 1.280459 -4.363952 23 1 0 -0.247427 0.608228 -2.771003 24 1 0 -0.680459 2.276718 -3.133928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078425 0.000000 3 C 1.326115 2.040109 0.000000 4 H 2.040237 2.261599 1.078637 0.000000 5 C 1.471142 2.133664 2.551141 3.458268 0.000000 6 H 2.099497 2.437071 3.261721 4.072843 1.088762 7 H 2.082257 2.452097 3.183666 3.984389 1.093681 8 C 2.547657 3.456187 1.469095 2.134795 3.271869 9 H 3.129281 3.950726 2.049450 2.458299 3.859060 10 H 3.272947 4.072649 2.108562 2.433891 4.093269 11 C 3.136266 4.126588 3.431716 4.509909 2.229511 12 C 3.397777 4.475758 3.086973 4.074216 3.116777 13 H 3.816368 4.749757 4.158891 5.214809 2.787577 14 H 4.180861 5.246875 3.779216 4.696622 3.887312 15 O 4.017361 4.918198 4.400935 5.452536 2.999957 16 O 4.288251 5.320761 3.907072 4.798370 4.045785 17 C 5.307060 6.270928 5.496050 6.545187 4.340886 18 H 5.972869 6.900960 6.140875 7.152355 5.060183 19 H 5.828278 6.750064 6.152833 7.225659 4.687843 20 H 5.343843 6.380052 5.286588 6.299916 4.590136 21 C 4.058402 4.949619 3.826647 4.632133 3.908794 22 H 5.084812 5.929280 4.792609 5.507679 4.954361 23 H 3.516862 4.332667 3.097395 3.756621 3.752023 24 H 3.866298 4.692880 3.994082 4.879647 3.409626 6 7 8 9 10 6 H 0.000000 7 H 1.766229 0.000000 8 C 4.055971 3.950000 0.000000 9 H 4.786881 4.295767 1.092561 0.000000 10 H 4.712189 4.891533 1.089700 1.801846 0.000000 11 C 2.780977 2.775911 3.118543 3.655292 3.859192 12 C 3.798786 3.776076 2.167729 2.665367 2.742832 13 H 3.417670 2.934542 3.817980 4.097331 4.664402 14 H 4.678321 4.331322 2.696288 2.780264 3.298622 15 O 3.054369 3.673419 4.098244 4.817000 4.585238 16 O 4.437730 4.887219 2.909820 3.610235 2.964036 17 C 4.493599 4.897398 4.869174 5.447735 5.269362 18 H 5.040490 5.718956 5.507876 6.188494 5.736545 19 H 4.842707 5.030749 5.609383 6.077270 6.137755 20 H 4.947364 5.156406 4.409244 4.868871 4.760712 21 C 3.986640 4.925106 3.232323 4.202553 3.074977 22 H 4.936115 5.977255 4.122721 5.061390 3.758743 23 H 3.890386 4.805153 2.631851 3.681672 2.295931 24 H 3.270572 4.412412 3.711917 4.694996 3.784310 11 12 13 14 15 11 C 0.000000 12 C 1.495614 0.000000 13 H 1.093885 2.134036 0.000000 14 H 2.129730 1.088971 2.243575 0.000000 15 O 1.415762 2.353260 2.050980 3.050740 0.000000 16 O 2.402584 1.447841 3.166133 2.078825 2.413724 17 C 2.325298 2.785841 2.492816 3.064419 1.456976 18 H 3.221873 3.546182 3.538216 3.914134 2.066022 19 H 2.758744 3.495566 2.506055 3.581243 2.075197 20 H 2.400373 2.283050 2.538879 2.302713 2.072218 21 C 2.901738 2.429872 3.904296 3.356147 2.525490 22 H 3.867380 3.335453 4.805217 4.123675 3.262122 23 H 3.268974 2.648954 4.324283 3.621645 3.246166 24 H 2.569900 2.696798 3.577192 3.685678 1.858179 16 17 18 19 20 16 O 0.000000 17 C 2.521986 0.000000 18 H 2.861960 1.075687 0.000000 19 H 3.517714 1.084573 1.764051 0.000000 20 H 1.982865 1.071360 1.745184 1.791727 0.000000 21 C 1.445596 3.090354 3.115090 4.137132 3.003324 22 H 2.051527 3.506239 3.209268 4.581703 3.409487 23 H 2.047821 4.021219 4.159258 5.025868 3.862578 24 H 2.068883 2.741994 2.760990 3.686829 3.022320 21 22 23 24 21 C 0.000000 22 H 1.078529 0.000000 23 H 1.072200 1.762150 0.000000 24 H 1.068118 1.761676 1.761558 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.479066 0.816506 0.379944 2 1 0 3.355975 1.259549 0.824628 3 6 0 2.604711 -0.446500 -0.004255 4 1 0 3.574777 -0.889946 0.156328 5 6 0 1.365031 1.768580 0.250563 6 1 0 1.142419 2.196492 1.226646 7 1 0 1.695179 2.577789 -0.406949 8 6 0 1.654267 -1.364766 -0.645879 9 1 0 2.038422 -1.517662 -1.657184 10 1 0 1.608823 -2.302920 -0.093386 11 6 0 -0.500065 0.889526 -0.597612 12 6 0 -0.339296 -0.560761 -0.925759 13 1 0 -0.784868 1.447248 -1.494505 14 1 0 -0.613075 -0.739825 -1.964431 15 8 0 -1.533852 1.004630 0.362813 16 8 0 -1.196695 -1.347038 -0.063853 17 6 0 -2.783905 0.602172 -0.268198 18 1 0 -3.469916 0.297030 0.502113 19 1 0 -3.192760 1.454409 -0.800014 20 1 0 -2.598528 -0.232036 -0.914375 21 6 0 -0.889468 -1.231476 1.343984 22 1 0 -1.560346 -1.881405 1.883188 23 1 0 0.124422 -1.549257 1.487704 24 1 0 -1.018202 -0.219904 1.661832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034793 0.9811095 0.8013529 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 564.1131139209 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.000136783 A.U. after 14 cycles Convg = 0.7516D-08 -V/T = 2.0037 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 0.016147828 -0.021993563 -0.001061206 2 1 -0.002084583 0.001184351 0.000241123 3 6 -0.025590489 0.012180315 0.004026642 4 1 -0.000836444 -0.002180639 -0.001760943 5 6 0.042806453 0.029370214 -0.032728107 6 1 0.012228331 0.007200140 -0.008731164 7 1 0.009058301 0.005868005 -0.012297416 8 6 0.026386108 0.061887608 -0.014757332 9 1 0.006500792 0.002763670 -0.014583721 10 1 0.008054584 0.013276454 -0.002942243 11 6 -0.061555146 -0.013170359 0.050315797 12 6 -0.013667629 -0.085600711 0.008705965 13 1 -0.014176844 -0.008441534 0.009914328 14 1 -0.005787191 -0.016192183 -0.002516632 15 8 -0.001494075 0.027532605 0.012833211 16 8 0.011068745 -0.014212898 0.023931181 17 6 -0.002142410 0.018394301 -0.001704863 18 1 -0.003406465 -0.000859058 -0.001450690 19 1 0.001463514 -0.000264721 -0.000803805 20 1 0.002140691 0.011076760 -0.006245209 21 6 -0.002560946 -0.013373893 -0.004215961 22 1 0.005046252 -0.001475363 -0.001129082 23 1 -0.005240405 -0.007244127 -0.000062163 24 1 -0.002358973 -0.005725373 -0.002977709 ------------------------------------------------------------------- Cartesian Forces: Max 0.085600711 RMS 0.019935663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066046910 RMS 0.012318850 Search for a saddle point. Step number 4 out of a maximum of 144 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 --- -0.06463 -0.01630 -0.01173 -0.00847 -0.00763 Eigenvalues --- -0.00551 -0.00306 0.00005 0.00173 0.00700 Eigenvalues --- 0.01024 0.01270 0.01611 0.02017 0.02143 Eigenvalues --- 0.02733 0.02939 0.04021 0.04585 0.04681 Eigenvalues --- 0.06157 0.06320 0.06534 0.07572 0.09048 Eigenvalues --- 0.09646 0.10034 0.10333 0.10668 0.11137 Eigenvalues --- 0.11769 0.11963 0.12321 0.13851 0.14128 Eigenvalues --- 0.14890 0.15009 0.15945 0.16845 0.17917 Eigenvalues --- 0.21549 0.22212 0.28283 0.29420 0.29862 Eigenvalues --- 0.30468 0.30753 0.31527 0.32671 0.34844 Eigenvalues --- 0.35502 0.36723 0.37875 0.38079 0.39377 Eigenvalues --- 0.39935 0.40008 0.40332 0.40525 0.41250 Eigenvalues --- 0.42969 0.45944 0.46780 0.51317 0.82234 Eigenvalues --- 2.40992 Eigenvectors required to have negative eigenvalues: D62 A50 D63 D60 D61 1 0.31532 0.29639 0.28804 0.27205 0.23452 D59 D30 A34 A36 A31 1 0.22658 0.20585 -0.19431 0.18391 -0.17184 RFO step: Lambda0=2.471788408D-02 Lambda=-7.18161825D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.06765898 RMS(Int)= 0.00383140 Iteration 2 RMS(Cart)= 0.00497211 RMS(Int)= 0.00146299 Iteration 3 RMS(Cart)= 0.00004836 RMS(Int)= 0.00146261 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00146261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03793 0.00145 0.00000 0.00117 0.00117 2.03910 R2 2.50599 -0.01721 0.00000 -0.01902 -0.01883 2.48717 R3 2.78005 0.01113 0.00000 0.00665 0.00644 2.78649 R4 2.03833 0.00138 0.00000 0.00113 0.00113 2.03946 R5 2.77619 0.01006 0.00000 0.00607 0.00653 2.78271 R6 2.05746 0.00606 0.00000 0.00242 0.00264 2.06010 R7 2.06676 0.00447 0.00000 0.00264 0.00272 2.06948 R8 4.21317 -0.02854 0.00000 -0.04852 -0.04889 4.16428 R9 5.26776 -0.01806 0.00000 -0.06066 -0.06092 5.20684 R10 5.25528 -0.02418 0.00000 -0.03140 -0.03155 5.22373 R11 5.24571 -0.01903 0.00000 -0.02707 -0.02700 5.21871 R12 2.06464 0.00169 0.00000 -0.00337 -0.00362 2.06102 R13 2.05923 0.00133 0.00000 -0.00209 -0.00063 2.05860 R14 4.09641 -0.01843 0.00000 -0.11253 -0.11614 3.98028 R15 5.09525 -0.01662 0.00000 -0.09210 -0.09430 5.00095 R16 4.97348 -0.00491 0.00000 0.07233 0.07194 5.04542 R17 5.03681 -0.02157 0.00000 -0.10431 -0.09998 4.93683 R18 5.18320 -0.01352 0.00000 -0.09915 -0.10124 5.08196 R19 2.82630 0.06169 0.00000 0.03632 0.03617 2.86247 R20 2.06714 0.00347 0.00000 0.00280 0.00312 2.07026 R21 2.67540 0.01867 0.00000 -0.01727 -0.01727 2.65813 R22 2.05786 0.00006 0.00000 -0.00345 -0.00163 2.05623 R23 2.73602 -0.00813 0.00000 0.01568 0.01572 2.75175 R24 2.75329 0.01532 0.00000 0.01321 0.01321 2.76650 R25 2.73178 0.00992 0.00000 -0.01558 -0.01326 2.71852 R26 2.03275 0.00229 0.00000 0.00115 0.00115 2.03391 R27 2.04955 -0.00029 0.00000 -0.00135 -0.00135 2.04820 R28 2.02458 -0.00519 0.00000 0.00420 0.00420 2.02878 R29 2.03813 0.00171 0.00000 0.00202 0.00202 2.04015 R30 2.02616 -0.01104 0.00000 0.00112 0.00366 2.02982 R31 2.01845 -0.00312 0.00000 -0.00006 -0.00006 2.01839 A1 2.01938 -0.00070 0.00000 0.00539 0.00555 2.02493 A2 1.96725 -0.00435 0.00000 -0.00165 -0.00144 1.96581 A3 2.29513 0.00474 0.00000 -0.00327 -0.00368 2.29145 A4 2.01931 0.00014 0.00000 0.00554 0.00531 2.02462 A5 2.29234 0.00096 0.00000 0.00446 0.00472 2.29706 A6 1.97131 -0.00120 0.00000 -0.00958 -0.00981 1.96150 A7 1.90746 -0.00060 0.00000 0.00231 0.00254 1.91000 A8 1.87876 -0.00404 0.00000 -0.00597 -0.00571 1.87305 A9 1.99520 0.00479 0.00000 -0.00949 -0.01022 1.98497 A10 2.17061 0.00355 0.00000 -0.00968 -0.01034 2.16027 A11 1.88588 -0.00236 0.00000 -0.00496 -0.00502 1.88086 A12 2.03627 0.00031 0.00000 0.01170 0.01186 2.04813 A13 1.51251 0.00133 0.00000 0.00356 0.00367 1.51618 A14 1.83823 -0.00082 0.00000 0.03261 0.03059 1.86882 A15 1.92162 0.00392 0.00000 -0.01883 -0.01853 1.90309 A16 2.00373 -0.00263 0.00000 0.00733 0.00653 2.01027 A17 2.23032 -0.00066 0.00000 0.00053 -0.00015 2.23017 A18 1.63666 0.00578 0.00000 0.02924 0.02905 1.66572 A19 1.94281 0.00082 0.00000 -0.02555 -0.02838 1.91443 A20 1.44593 -0.00402 0.00000 -0.01174 -0.00691 1.43902 A21 2.80827 -0.00503 0.00000 -0.06250 -0.06582 2.74244 A22 1.99590 -0.00135 0.00000 0.02093 0.02133 2.01724 A23 1.05225 -0.00994 0.00000 -0.04935 -0.05064 1.00161 A24 1.15501 0.00848 0.00000 0.02002 0.02160 1.17661 A25 1.49461 0.00636 0.00000 0.02154 0.02338 1.51799 A26 1.95614 -0.01055 0.00000 0.00345 0.00319 1.95932 A27 1.89728 -0.01763 0.00000 0.02595 0.02596 1.92324 A28 0.64691 0.00390 0.00000 0.00335 0.00341 0.65032 A29 2.13668 -0.00621 0.00000 -0.00416 -0.00455 2.13213 A30 2.03981 0.00539 0.00000 -0.00719 -0.00718 2.03263 A31 1.51883 -0.02168 0.00000 0.02448 0.02447 1.54330 A32 2.11743 -0.01092 0.00000 0.01049 0.01022 2.12764 A33 1.52291 0.00194 0.00000 -0.01243 -0.01247 1.51044 A34 2.07306 -0.02940 0.00000 0.03066 0.03067 2.10373 A35 1.92037 -0.00399 0.00000 0.01710 0.01734 1.93771 A36 1.88196 0.05067 0.00000 -0.04517 -0.04494 1.83703 A37 1.90144 -0.02290 0.00000 0.01008 0.01007 1.91150 A38 2.01549 0.00177 0.00000 0.00223 0.00300 2.01850 A39 1.84038 -0.01191 0.00000 -0.00989 -0.01128 1.82910 A40 0.67874 0.00308 0.00000 0.00691 0.00639 0.68514 A41 2.09929 -0.00202 0.00000 0.03462 0.03560 2.13489 A42 1.47415 -0.00152 0.00000 -0.00610 -0.00458 1.46957 A43 2.09056 -0.01248 0.00000 -0.03650 -0.04005 2.05051 A44 2.24680 0.00536 0.00000 -0.01140 -0.01086 2.23594 A45 1.94290 -0.00264 0.00000 0.02471 0.02500 1.96790 A46 1.46561 -0.01348 0.00000 -0.02125 -0.02247 1.44314 A47 1.91952 -0.00251 0.00000 0.00168 0.00067 1.92019 A48 1.90958 0.02023 0.00000 0.01661 0.01777 1.92735 A49 1.90670 -0.00924 0.00000 -0.02182 -0.02141 1.88530 A50 1.88623 0.06605 0.00000 -0.07108 -0.07108 1.81515 A51 1.99378 0.01240 0.00000 0.03637 0.03707 2.03085 A52 1.89166 -0.00797 0.00000 0.00465 0.00465 1.89630 A53 1.89520 -0.00058 0.00000 0.00113 0.00112 1.89633 A54 1.90482 0.01896 0.00000 -0.00161 -0.00162 1.90320 A55 1.91095 -0.00098 0.00000 0.00162 0.00161 1.91256 A56 1.89799 -0.00293 0.00000 -0.01679 -0.01679 1.88119 A57 1.96203 -0.00657 0.00000 0.01095 0.01094 1.97296 A58 1.88233 0.00184 0.00000 -0.00806 -0.00911 1.87322 A59 1.88369 -0.00109 0.00000 0.02297 0.02299 1.90669 A60 1.91761 0.00061 0.00000 0.00231 0.00333 1.92094 A61 1.92046 0.00060 0.00000 -0.00059 -0.00049 1.91997 A62 1.92513 0.00063 0.00000 -0.00153 -0.00156 1.92356 A63 1.93347 -0.00250 0.00000 -0.01438 -0.01456 1.91891 A64 2.00449 -0.00545 0.00000 -0.04924 -0.05213 1.95236 D1 -0.01496 -0.00237 0.00000 0.00364 0.00420 -0.01076 D2 -3.13200 0.00304 0.00000 -0.01986 -0.01938 3.13181 D3 3.06433 -0.00953 0.00000 0.01378 0.01447 3.07881 D4 -0.05270 -0.00411 0.00000 -0.00972 -0.00910 -0.06181 D5 -0.96964 0.00351 0.00000 -0.01687 -0.01683 -0.98647 D6 1.07450 -0.00187 0.00000 -0.02485 -0.02459 1.04991 D7 -3.10610 0.00195 0.00000 -0.02206 -0.02171 -3.12780 D8 2.78926 -0.00165 0.00000 -0.02875 -0.02836 2.76090 D9 2.23281 0.01041 0.00000 -0.02697 -0.02704 2.20577 D10 -2.00624 0.00503 0.00000 -0.03494 -0.03480 -2.04104 D11 0.09635 0.00885 0.00000 -0.03216 -0.03191 0.06444 D12 -0.29148 0.00525 0.00000 -0.03885 -0.03856 -0.33004 D13 1.93838 -0.01032 0.00000 0.07045 0.07484 2.01322 D14 -2.24856 -0.00774 0.00000 0.04908 0.04872 -2.19984 D15 -0.06451 -0.00418 0.00000 0.04513 0.04453 -0.01998 D16 0.31852 -0.00422 0.00000 0.05983 0.05967 0.37820 D17 -1.20687 -0.01673 0.00000 0.00995 0.00756 -1.19931 D18 -1.17918 -0.00503 0.00000 0.04729 0.05176 -1.12743 D19 0.91707 -0.00246 0.00000 0.02592 0.02564 0.94271 D20 3.10111 0.00111 0.00000 0.02197 0.02145 3.12257 D21 -2.79904 0.00106 0.00000 0.03667 0.03659 -2.76245 D22 1.95875 -0.01144 0.00000 -0.01321 -0.01552 1.94323 D23 -0.00766 -0.00516 0.00000 0.02593 0.02591 0.01824 D24 2.07083 0.03976 0.00000 -0.01109 -0.01115 2.05968 D25 0.12680 0.00524 0.00000 -0.03697 -0.03622 0.09058 D26 -1.98338 -0.01281 0.00000 -0.05219 -0.05233 -2.03572 D27 1.57247 0.01799 0.00000 0.00519 0.00669 1.57916 D28 -0.53772 -0.00006 0.00000 -0.01003 -0.00942 -0.54714 D29 2.10037 0.00121 0.00000 0.05207 0.05066 2.15103 D30 -1.05201 -0.01753 0.00000 -0.12422 -0.11377 -1.16579 D31 -2.24492 0.00385 0.00000 0.02042 0.01786 -2.22706 D32 0.08455 0.00792 0.00000 0.06013 0.05863 0.14318 D33 -0.12753 0.00198 0.00000 0.05235 0.05017 -0.07736 D34 -0.07928 -0.00093 0.00000 0.00381 0.00342 -0.07586 D35 -0.53149 -0.00481 0.00000 -0.00262 -0.00096 -0.53245 D36 0.28180 -0.00174 0.00000 0.02483 0.02464 0.30644 D37 -2.19582 -0.00053 0.00000 -0.01069 -0.01085 -2.20667 D38 1.99299 -0.00023 0.00000 0.00476 0.00404 1.99702 D39 -0.45588 -0.00071 0.00000 -0.00301 -0.00330 -0.45918 D40 -0.90809 -0.00460 0.00000 -0.00943 -0.00768 -0.91577 D41 -0.09480 -0.00152 0.00000 0.01801 0.01792 -0.07688 D42 -2.57241 -0.00031 0.00000 -0.01750 -0.01758 -2.58999 D43 1.61639 -0.00001 0.00000 -0.00206 -0.00269 1.61370 D44 0.31102 -0.00047 0.00000 0.00310 0.00254 0.31356 D45 -0.14119 -0.00435 0.00000 -0.00333 -0.00185 -0.14303 D46 0.67211 -0.00128 0.00000 0.02412 0.02376 0.69586 D47 -1.80551 -0.00007 0.00000 -0.01139 -0.01174 -1.81725 D48 2.38329 0.00023 0.00000 0.00405 0.00315 2.38644 D49 2.04471 -0.00585 0.00000 0.00391 0.00352 2.04823 D50 1.59250 -0.00973 0.00000 -0.00251 -0.00087 1.59163 D51 2.40579 -0.00666 0.00000 0.02493 0.02473 2.43053 D52 -0.07183 -0.00545 0.00000 -0.01058 -0.01076 -0.08259 D53 -2.16621 -0.00514 0.00000 0.00486 0.00413 -2.16208 D54 -2.16677 -0.00573 0.00000 -0.00098 -0.00145 -2.16822 D55 -2.61898 -0.00961 0.00000 -0.00741 -0.00584 -2.62482 D56 -1.80569 -0.00654 0.00000 0.02004 0.01976 -1.78592 D57 1.99988 -0.00533 0.00000 -0.01548 -0.01573 1.98415 D58 -0.09450 -0.00503 0.00000 -0.00003 -0.00084 -0.09534 D59 3.00389 -0.01990 0.00000 -0.09525 -0.09500 2.90889 D60 2.97843 -0.00608 0.00000 -0.10027 -0.09998 2.87845 D61 2.63082 -0.02494 0.00000 -0.09887 -0.09873 2.53209 D62 -1.15489 -0.01275 0.00000 -0.10280 -0.10330 -1.25819 D63 0.92887 -0.00127 0.00000 -0.10263 -0.10281 0.82606 D64 1.09721 0.00194 0.00000 0.01550 0.01530 1.11251 D65 1.44727 0.00419 0.00000 0.04555 0.04275 1.49002 D66 1.17141 -0.00075 0.00000 -0.00825 -0.00909 1.16233 D67 -1.08078 -0.00456 0.00000 0.00929 0.00841 -1.07237 D68 3.10019 -0.00820 0.00000 0.01046 0.01009 3.11028 D69 2.74057 0.00245 0.00000 -0.02251 -0.02251 2.71806 D70 -1.46810 -0.00356 0.00000 -0.01729 -0.01729 -1.48539 D71 0.67616 -0.00016 0.00000 -0.00413 -0.00413 0.67203 D72 -3.10569 -0.00074 0.00000 0.02614 0.02681 -3.07888 D73 -1.03143 0.00038 0.00000 0.03357 0.03375 -0.99768 D74 1.07852 -0.00298 0.00000 0.03154 0.03228 1.11080 D75 0.41603 -0.01303 0.00000 -0.06936 -0.06712 0.34891 D76 2.46582 -0.01113 0.00000 -0.06607 -0.06492 2.40090 D77 -1.68398 -0.01160 0.00000 -0.07804 -0.07682 -1.76080 Item Value Threshold Converged? Maximum Force 0.066047 0.000450 NO RMS Force 0.012319 0.000300 NO Maximum Displacement 0.359720 0.001800 NO RMS Displacement 0.068171 0.001200 NO Predicted change in Energy=-1.684588D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140364 1.280455 0.601445 2 1 0 -1.960132 0.998175 1.243815 3 6 0 -0.261424 0.336741 0.338536 4 1 0 -0.443673 -0.621525 0.800340 5 6 0 -1.184754 2.703275 0.216858 6 1 0 -2.139841 2.919972 -0.261988 7 1 0 -1.132015 3.291954 1.138796 8 6 0 0.957697 0.338455 -0.487383 9 1 0 1.800380 0.173910 0.185163 10 1 0 0.899392 -0.475786 -1.208720 11 6 0 0.458912 3.312698 -1.118434 12 6 0 1.378286 2.158482 -1.460513 13 1 0 1.012755 4.127745 -0.639735 14 1 0 2.408753 2.422629 -1.231716 15 8 0 -0.055175 3.754205 -2.351061 16 8 0 1.297569 1.848132 -2.880927 17 6 0 1.081456 4.418519 -2.991343 18 1 0 0.930998 4.407327 -4.057013 19 1 0 1.125973 5.443405 -2.641512 20 1 0 1.975857 3.863343 -2.780608 21 6 0 0.010484 1.433724 -3.372037 22 1 0 0.130183 1.181714 -4.414964 23 1 0 -0.318027 0.572123 -2.821134 24 1 0 -0.696148 2.227170 -3.262870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079046 0.000000 3 C 1.316151 2.035347 0.000000 4 H 2.035305 2.262686 1.079236 0.000000 5 C 1.474549 2.136169 2.543193 3.456002 0.000000 6 H 2.105347 2.448069 3.249949 4.067890 1.090157 7 H 2.082052 2.440948 3.183022 3.987942 1.095122 8 C 2.544557 3.456299 1.472549 2.131578 3.267786 9 H 3.169496 3.992694 2.073902 2.459050 3.912763 10 H 3.243715 4.045290 2.098022 2.421030 4.059849 11 C 3.105749 4.097440 3.390865 4.469280 2.203642 12 C 3.371380 4.450252 3.040390 4.019879 3.111197 13 H 3.779352 4.709567 4.117312 5.172094 2.755342 14 H 4.154669 5.219625 3.734497 4.640307 3.884639 15 O 4.001795 4.914030 4.353795 5.406410 2.995765 16 O 4.288670 5.324335 3.883260 4.762652 4.060723 17 C 5.262324 6.235910 5.436206 6.488830 4.286061 18 H 5.980727 6.933954 6.108387 7.125514 5.064205 19 H 5.743101 6.661823 6.073185 7.147972 4.584544 20 H 5.274507 6.316421 5.212621 6.228271 4.507773 21 C 4.139626 5.037769 3.878873 4.673225 3.990053 22 H 5.175751 6.035303 4.843872 5.548007 5.049553 23 H 3.590546 4.404752 3.168931 3.815188 3.810830 24 H 4.003315 4.839245 4.090579 4.968751 3.545973 6 7 8 9 10 6 H 0.000000 7 H 1.765299 0.000000 8 C 4.038536 3.966674 0.000000 9 H 4.823499 4.385265 1.090645 0.000000 10 H 4.654505 4.881937 1.089365 1.782356 0.000000 11 C 2.764281 2.761623 3.081093 3.653887 3.815073 12 C 3.793883 3.787186 2.106271 2.612459 2.689258 13 H 3.397096 2.908909 3.792751 4.115048 4.639945 14 H 4.677331 4.348803 2.646389 2.726610 3.267951 15 O 3.066920 3.681353 4.020765 4.763825 4.484302 16 O 4.452355 4.913824 2.850210 3.529412 2.890574 17 C 4.480153 4.819403 4.788742 5.350116 5.212016 18 H 5.103380 5.700571 5.412826 6.055881 5.653190 19 H 4.763967 4.900814 5.543384 6.017682 6.094346 20 H 4.916539 5.034588 4.326704 4.736931 4.738950 21 C 4.062664 5.010582 3.227701 4.176665 3.019325 22 H 5.042000 6.073755 4.101434 4.996638 3.690391 23 H 3.921815 4.872484 2.669919 3.699194 2.275983 24 H 3.401399 4.549550 3.742430 4.726252 3.751167 11 12 13 14 15 11 C 0.000000 12 C 1.514755 0.000000 13 H 1.095534 2.164552 0.000000 14 H 2.146377 1.088110 2.281814 0.000000 15 O 1.406621 2.322546 2.051498 3.016118 0.000000 16 O 2.440221 1.456162 3.209470 2.069945 2.396620 17 C 2.262341 2.745781 2.370513 2.973479 1.463969 18 H 3.171171 3.463983 3.429671 3.755674 2.075904 19 H 2.702712 3.499877 2.398102 3.571854 2.081554 20 H 2.316712 2.237475 2.362374 2.159196 2.078824 21 C 2.968225 2.459691 3.965826 3.363124 2.536008 22 H 3.939069 3.352703 4.869331 4.106680 3.303296 23 H 3.318671 2.691710 4.378576 3.658681 3.227337 24 H 2.666673 2.748906 3.662427 3.715401 1.890523 16 17 18 19 20 16 O 0.000000 17 C 2.581818 0.000000 18 H 2.840251 1.076297 0.000000 19 H 3.607319 1.083861 1.764969 0.000000 20 H 2.128665 1.073583 1.736910 1.799512 0.000000 21 C 1.438579 3.193887 3.187296 4.225580 3.180492 22 H 2.039650 3.661765 3.342755 4.722154 3.642632 23 H 2.059593 4.096619 4.218560 5.083973 4.011942 24 H 2.065056 2.834716 2.833963 3.748383 3.170055 21 22 23 24 21 C 0.000000 22 H 1.079599 0.000000 23 H 1.074137 1.764309 0.000000 24 H 1.068084 1.761568 1.754220 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.490364 0.786685 0.370623 2 1 0 3.387231 1.203822 0.801861 3 6 0 2.579697 -0.453836 -0.059934 4 1 0 3.543966 -0.925355 0.052337 5 6 0 1.380336 1.756085 0.321657 6 1 0 1.183952 2.133668 1.325304 7 1 0 1.710915 2.599379 -0.293864 8 6 0 1.588342 -1.346167 -0.683922 9 1 0 1.933669 -1.548900 -1.698395 10 1 0 1.542374 -2.276516 -0.119074 11 6 0 -0.478922 0.933141 -0.528027 12 6 0 -0.337788 -0.525148 -0.912676 13 1 0 -0.766115 1.541614 -1.392595 14 1 0 -0.634131 -0.667136 -1.949982 15 8 0 -1.506995 0.964966 0.431471 16 8 0 -1.197334 -1.355670 -0.080919 17 6 0 -2.722728 0.710731 -0.343488 18 1 0 -3.470344 0.301091 0.313537 19 1 0 -3.075023 1.650038 -0.753785 20 1 0 -2.510550 -0.023789 -1.097173 21 6 0 -0.931748 -1.334616 1.332775 22 1 0 -1.603075 -2.041508 1.796625 23 1 0 0.087121 -1.627308 1.506000 24 1 0 -1.100664 -0.354722 1.722748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9628198 0.9967264 0.8073047 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 564.6188410006 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.013212246 A.U. after 13 cycles Convg = 0.2904D-08 -V/T = 2.0037 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 0.007230979 -0.011886842 0.000628416 2 1 -0.001448519 0.001153171 0.000378436 3 6 -0.014391856 0.001917831 0.003919609 4 1 -0.000831369 -0.001449081 -0.000895747 5 6 0.043194441 0.027835489 -0.034237501 6 1 0.012667799 0.006326070 -0.008924485 7 1 0.008937410 0.005636131 -0.013176807 8 6 0.025824749 0.062478357 -0.019009389 9 1 0.003542515 0.003742995 -0.010583701 10 1 0.007700150 0.013568090 -0.005461681 11 6 -0.060676762 -0.029468396 0.056323535 12 6 -0.017096847 -0.089790938 0.013135367 13 1 -0.013290916 -0.010886824 0.009106716 14 1 -0.005624516 -0.015564198 -0.000655446 15 8 0.002270420 0.040003353 0.008884324 16 8 0.015451010 -0.002238265 0.026139084 17 6 -0.008501280 0.012548835 -0.013879202 18 1 -0.003723127 -0.000315271 -0.001406677 19 1 0.003003672 -0.001479265 0.000618133 20 1 0.002253487 0.011173464 -0.004791041 21 6 -0.004957877 -0.010383633 -0.003076001 22 1 0.004123710 -0.002018565 -0.000136486 23 1 -0.003317461 -0.006714296 0.000081000 24 1 -0.002339812 -0.004188212 -0.002980455 ------------------------------------------------------------------- Cartesian Forces: Max 0.089790938 RMS 0.020587302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087998537 RMS 0.012252925 Search for a saddle point. Step number 5 out of a maximum of 144 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 --- -0.06092 -0.01654 -0.01043 -0.00761 -0.00559 Eigenvalues --- -0.00318 -0.00265 -0.00015 0.00221 0.00950 Eigenvalues --- 0.01063 0.01519 0.01915 0.02132 0.02729 Eigenvalues --- 0.02920 0.03416 0.04053 0.04657 0.04693 Eigenvalues --- 0.06248 0.06395 0.06849 0.07600 0.09050 Eigenvalues --- 0.09670 0.10054 0.10330 0.10694 0.11147 Eigenvalues --- 0.11772 0.11965 0.12353 0.13875 0.14157 Eigenvalues --- 0.14896 0.15019 0.15949 0.16864 0.17904 Eigenvalues --- 0.21627 0.22210 0.28372 0.29442 0.29878 Eigenvalues --- 0.30473 0.30774 0.31568 0.32680 0.34834 Eigenvalues --- 0.35501 0.36735 0.37900 0.38168 0.39422 Eigenvalues --- 0.39950 0.40046 0.40334 0.40525 0.41431 Eigenvalues --- 0.43067 0.45955 0.46805 0.51325 0.82802 Eigenvalues --- 2.42756 Eigenvectors required to have negative eigenvalues: R14 R18 R17 R15 A50 1 0.36573 0.30497 0.29625 0.29214 -0.19669 R8 D62 R9 A34 R10 1 0.18868 -0.16840 0.14833 0.14539 0.13698 RFO step: Lambda0=5.393670391D-02 Lambda=-5.10655487D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.07691671 RMS(Int)= 0.00701769 Iteration 2 RMS(Cart)= 0.00800919 RMS(Int)= 0.00083069 Iteration 3 RMS(Cart)= 0.00007663 RMS(Int)= 0.00082911 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03910 0.00102 0.00000 0.00162 0.00162 2.04072 R2 2.48717 -0.00631 0.00000 -0.00174 -0.00112 2.48605 R3 2.78649 0.00875 0.00000 0.01306 0.01329 2.79978 R4 2.03946 0.00104 0.00000 0.00086 0.00086 2.04032 R5 2.78271 0.00810 0.00000 0.00471 0.00530 2.78802 R6 2.06010 0.00556 0.00000 0.00553 0.00639 2.06649 R7 2.06948 0.00360 0.00000 0.00414 0.00518 2.07466 R8 4.16428 -0.02860 0.00000 -0.03366 -0.03437 4.12991 R9 5.20684 -0.01860 0.00000 -0.01958 -0.01978 5.18706 R10 5.22373 -0.02421 0.00000 -0.03483 -0.03513 5.18860 R11 5.21871 -0.01950 0.00000 -0.04387 -0.04419 5.17452 R12 2.06102 0.00167 0.00000 0.00404 0.00371 2.06473 R13 2.05860 0.00281 0.00000 0.00092 0.00130 2.05990 R14 3.98028 -0.02052 0.00000 0.11124 0.11013 4.09041 R15 5.00095 -0.01759 0.00000 0.08215 0.08164 5.08259 R16 5.04542 -0.00467 0.00000 -0.07625 -0.07633 4.96909 R17 4.93683 -0.01930 0.00000 0.09242 0.09345 5.03028 R18 5.08196 -0.01565 0.00000 0.09831 0.09743 5.17939 R19 2.86247 0.04940 0.00000 0.02364 0.02303 2.88550 R20 2.07026 0.00181 0.00000 0.00142 0.00211 2.07237 R21 2.65813 0.03042 0.00000 0.00212 0.00212 2.66025 R22 2.05623 0.00144 0.00000 0.00297 0.00351 2.05973 R23 2.75175 -0.01378 0.00000 -0.00456 -0.00465 2.74710 R24 2.76650 0.01305 0.00000 0.00847 0.00847 2.77497 R25 2.71852 0.01078 0.00000 -0.00453 -0.00335 2.71517 R26 2.03391 0.00192 0.00000 -0.00019 -0.00019 2.03372 R27 2.04820 -0.00108 0.00000 0.00098 0.00098 2.04918 R28 2.02878 -0.00484 0.00000 0.00569 0.00569 2.03447 R29 2.04015 0.00106 0.00000 0.00013 0.00013 2.04028 R30 2.02982 -0.00850 0.00000 -0.01798 -0.01672 2.01310 R31 2.01839 -0.00187 0.00000 0.00012 0.00012 2.01851 A1 2.02493 0.00007 0.00000 -0.00253 -0.00237 2.02257 A2 1.96581 -0.00309 0.00000 -0.01768 -0.01741 1.94840 A3 2.29145 0.00279 0.00000 0.02052 0.02008 2.31153 A4 2.02462 0.00056 0.00000 0.00468 0.00468 2.02931 A5 2.29706 -0.00067 0.00000 -0.01894 -0.01902 2.27805 A6 1.96150 0.00011 0.00000 0.01424 0.01419 1.97569 A7 1.91000 -0.00049 0.00000 -0.01143 -0.01164 1.89837 A8 1.87305 -0.00357 0.00000 -0.00374 -0.00287 1.87017 A9 1.98497 0.00423 0.00000 0.03274 0.03207 2.01705 A10 2.16027 0.00214 0.00000 0.05660 0.05590 2.21617 A11 1.88086 -0.00266 0.00000 -0.00479 -0.00460 1.87626 A12 2.04813 0.00121 0.00000 -0.03255 -0.03283 2.01529 A13 1.51618 0.00165 0.00000 -0.00977 -0.00938 1.50679 A14 1.86882 -0.00112 0.00000 0.01649 0.01586 1.88469 A15 1.90309 0.00334 0.00000 0.02082 0.02131 1.92440 A16 2.01027 -0.00166 0.00000 -0.02531 -0.02562 1.98465 A17 2.23017 0.00012 0.00000 -0.02209 -0.02273 2.20744 A18 1.66572 0.00505 0.00000 0.02506 0.02639 1.69210 A19 1.91443 -0.00082 0.00000 -0.00094 -0.00210 1.91233 A20 1.43902 -0.00232 0.00000 -0.00244 -0.00133 1.43769 A21 2.74244 -0.00515 0.00000 -0.04308 -0.04368 2.69877 A22 2.01724 -0.00142 0.00000 -0.00954 -0.00945 2.00779 A23 1.00161 -0.00846 0.00000 -0.03617 -0.03543 0.96618 A24 1.17661 0.00705 0.00000 0.01017 0.00937 1.18598 A25 1.51799 0.00581 0.00000 -0.00519 -0.00610 1.51188 A26 1.95932 -0.00753 0.00000 -0.03953 -0.03983 1.91949 A27 1.92324 -0.01818 0.00000 0.04131 0.03974 1.96298 A28 0.65032 0.00366 0.00000 0.00548 0.00592 0.65623 A29 2.13213 -0.00350 0.00000 -0.00797 -0.00883 2.12330 A30 2.03263 0.00647 0.00000 -0.02047 -0.02090 2.01173 A31 1.54330 -0.02226 0.00000 0.04049 0.04139 1.58469 A32 2.12764 -0.00805 0.00000 -0.05713 -0.05746 2.07018 A33 1.51044 0.00238 0.00000 0.00218 0.00264 1.51308 A34 2.10373 -0.02941 0.00000 0.07909 0.07760 2.18134 A35 1.93771 -0.00742 0.00000 0.01736 0.01796 1.95567 A36 1.83703 0.04778 0.00000 -0.03979 -0.03913 1.79790 A37 1.91150 -0.01917 0.00000 0.01473 0.01427 1.92577 A38 2.01850 0.00235 0.00000 0.03211 0.03133 2.04983 A39 1.82910 -0.00798 0.00000 -0.02209 -0.02300 1.80610 A40 0.68514 0.00303 0.00000 -0.01301 -0.01302 0.67212 A41 2.13489 -0.00050 0.00000 0.03142 0.03082 2.16571 A42 1.46957 -0.00154 0.00000 -0.00717 -0.00688 1.46269 A43 2.05051 -0.00921 0.00000 -0.02150 -0.02288 2.02762 A44 2.23594 0.00583 0.00000 0.02573 0.02526 2.26120 A45 1.96790 -0.00195 0.00000 -0.01977 -0.01937 1.94853 A46 1.44314 -0.00996 0.00000 -0.01428 -0.01549 1.42765 A47 1.92019 -0.00297 0.00000 0.00444 0.00421 1.92440 A48 1.92735 0.01564 0.00000 -0.01462 -0.01286 1.91449 A49 1.88530 -0.00851 0.00000 0.01285 0.01283 1.89813 A50 1.81515 0.08800 0.00000 -0.03329 -0.03329 1.78187 A51 2.03085 0.01023 0.00000 -0.00217 -0.00248 2.02837 A52 1.89630 -0.00743 0.00000 0.00500 0.00500 1.90131 A53 1.89633 -0.00047 0.00000 -0.00533 -0.00533 1.89100 A54 1.90320 0.01769 0.00000 0.00339 0.00339 1.90659 A55 1.91256 -0.00029 0.00000 0.00211 0.00212 1.91468 A56 1.88119 -0.00167 0.00000 -0.01503 -0.01502 1.86617 A57 1.97296 -0.00788 0.00000 0.00987 0.00988 1.98284 A58 1.87322 0.00160 0.00000 -0.00065 -0.00104 1.87218 A59 1.90669 -0.00097 0.00000 -0.01221 -0.01323 1.89345 A60 1.92094 0.00088 0.00000 0.01064 0.01158 1.93252 A61 1.91997 0.00010 0.00000 0.00873 0.00984 1.92981 A62 1.92356 0.00048 0.00000 -0.00905 -0.00905 1.91451 A63 1.91891 -0.00202 0.00000 0.00247 0.00190 1.92081 A64 1.95236 -0.00631 0.00000 0.02031 0.01634 1.96870 D1 -0.01076 -0.00172 0.00000 -0.00563 -0.00440 -0.01516 D2 3.13181 0.00269 0.00000 0.01312 0.01459 -3.13679 D3 3.07881 -0.00799 0.00000 0.00197 0.00361 3.08242 D4 -0.06181 -0.00358 0.00000 0.02072 0.02259 -0.03922 D5 -0.98647 0.00331 0.00000 0.05652 0.05639 -0.93008 D6 1.04991 -0.00207 0.00000 0.04277 0.04340 1.09331 D7 -3.12780 0.00183 0.00000 0.04817 0.04891 -3.07889 D8 2.76090 -0.00166 0.00000 0.05083 0.05236 2.81326 D9 2.20577 0.00935 0.00000 0.04881 0.04835 2.25412 D10 -2.04104 0.00397 0.00000 0.03507 0.03535 -2.00568 D11 0.06444 0.00787 0.00000 0.04047 0.04086 0.10530 D12 -0.33004 0.00438 0.00000 0.04312 0.04432 -0.28573 D13 2.01322 -0.00680 0.00000 -0.05439 -0.05386 1.95936 D14 -2.19984 -0.00660 0.00000 -0.03506 -0.03514 -2.23498 D15 -0.01998 -0.00386 0.00000 -0.04169 -0.04209 -0.06207 D16 0.37820 -0.00290 0.00000 -0.05640 -0.05617 0.32203 D17 -1.19931 -0.01420 0.00000 -0.06703 -0.06582 -1.26513 D18 -1.12743 -0.00252 0.00000 -0.03616 -0.03534 -1.16276 D19 0.94271 -0.00232 0.00000 -0.01683 -0.01662 0.92608 D20 3.12257 0.00042 0.00000 -0.02346 -0.02357 3.09900 D21 -2.76245 0.00138 0.00000 -0.03817 -0.03765 -2.80009 D22 1.94323 -0.00992 0.00000 -0.04880 -0.04730 1.89593 D23 0.01824 -0.00516 0.00000 -0.07359 -0.07331 -0.05506 D24 2.05968 0.03795 0.00000 -0.12101 -0.12190 1.93778 D25 0.09058 0.00454 0.00000 -0.00783 -0.00800 0.08258 D26 -2.03572 -0.01087 0.00000 0.00722 0.00652 -2.02920 D27 1.57916 0.01490 0.00000 0.03881 0.03892 1.61808 D28 -0.54714 -0.00051 0.00000 0.05387 0.05344 -0.49370 D29 2.15103 0.00115 0.00000 -0.14711 -0.14766 2.00337 D30 -1.16579 -0.01519 0.00000 -0.15965 -0.15729 -1.32307 D31 -2.22706 0.00291 0.00000 -0.13402 -0.13527 -2.36232 D32 0.14318 0.00568 0.00000 -0.10832 -0.10874 0.03443 D33 -0.07736 0.00053 0.00000 -0.12468 -0.12453 -0.20189 D34 -0.07586 -0.00047 0.00000 0.05237 0.05215 -0.02371 D35 -0.53245 -0.00428 0.00000 0.05173 0.05175 -0.48070 D36 0.30644 0.00020 0.00000 0.05411 0.05412 0.36057 D37 -2.20667 -0.00013 0.00000 0.04419 0.04403 -2.16264 D38 1.99702 0.00249 0.00000 0.03464 0.03360 2.03063 D39 -0.45918 -0.00097 0.00000 0.06940 0.07014 -0.38903 D40 -0.91577 -0.00478 0.00000 0.06876 0.06974 -0.84603 D41 -0.07688 -0.00029 0.00000 0.07115 0.07211 -0.00476 D42 -2.58999 -0.00062 0.00000 0.06123 0.06202 -2.52797 D43 1.61370 0.00200 0.00000 0.05167 0.05159 1.66530 D44 0.31356 0.00048 0.00000 0.05907 0.05871 0.37227 D45 -0.14303 -0.00333 0.00000 0.05843 0.05831 -0.08472 D46 0.69586 0.00115 0.00000 0.06081 0.06068 0.75654 D47 -1.81725 0.00083 0.00000 0.05089 0.05059 -1.76666 D48 2.38644 0.00345 0.00000 0.04134 0.04016 2.42660 D49 2.04823 -0.00560 0.00000 0.04577 0.04549 2.09371 D50 1.59163 -0.00941 0.00000 0.04512 0.04509 1.63672 D51 2.43053 -0.00493 0.00000 0.04751 0.04746 2.47799 D52 -0.08259 -0.00526 0.00000 0.03759 0.03737 -0.04522 D53 -2.16208 -0.00264 0.00000 0.02804 0.02694 -2.13514 D54 -2.16822 -0.00433 0.00000 0.04903 0.04849 -2.11974 D55 -2.62482 -0.00814 0.00000 0.04839 0.04809 -2.57673 D56 -1.78592 -0.00366 0.00000 0.05078 0.05046 -1.73547 D57 1.98415 -0.00399 0.00000 0.04086 0.04037 2.02451 D58 -0.09534 -0.00136 0.00000 0.03130 0.02994 -0.06541 D59 2.90889 -0.01573 0.00000 -0.05130 -0.05109 2.85780 D60 2.87845 -0.00252 0.00000 -0.09821 -0.09831 2.78014 D61 2.53209 -0.02019 0.00000 -0.04733 -0.04499 2.48710 D62 -1.25819 -0.00613 0.00000 -0.09985 -0.10135 -1.35954 D63 0.82606 0.00208 0.00000 -0.09415 -0.09511 0.73095 D64 1.11251 0.00165 0.00000 -0.04023 -0.04057 1.07194 D65 1.49002 0.00398 0.00000 -0.05217 -0.05243 1.43759 D66 1.16233 -0.00069 0.00000 -0.03611 -0.03660 1.12573 D67 -1.07237 -0.00526 0.00000 -0.05657 -0.05659 -1.12896 D68 3.11028 -0.00564 0.00000 -0.06129 -0.06196 3.04832 D69 2.71806 0.00391 0.00000 -0.15229 -0.15229 2.56577 D70 -1.48539 -0.00098 0.00000 -0.14995 -0.14995 -1.63534 D71 0.67203 0.00022 0.00000 -0.13902 -0.13902 0.53301 D72 -3.07888 0.00054 0.00000 -0.09016 -0.08876 3.11555 D73 -0.99768 0.00104 0.00000 -0.08686 -0.08490 -1.08258 D74 1.11080 -0.00151 0.00000 -0.08491 -0.08379 1.02700 D75 0.34891 -0.01056 0.00000 0.11025 0.11171 0.46063 D76 2.40090 -0.00914 0.00000 0.10731 0.10828 2.50918 D77 -1.76080 -0.00978 0.00000 0.10330 0.10463 -1.65617 Item Value Threshold Converged? Maximum Force 0.087999 0.000450 NO RMS Force 0.012253 0.000300 NO Maximum Displacement 0.377761 0.001800 NO RMS Displacement 0.078134 0.001200 NO Predicted change in Energy= 6.214198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128696 1.285345 0.585378 2 1 0 -1.967950 1.032338 1.216115 3 6 0 -0.298372 0.302093 0.312478 4 1 0 -0.528587 -0.654877 0.756254 5 6 0 -1.124763 2.724302 0.232571 6 1 0 -2.097354 2.984581 -0.194216 7 1 0 -1.013790 3.286915 1.168761 8 6 0 0.934849 0.285647 -0.497191 9 1 0 1.778469 0.117382 0.176443 10 1 0 0.891335 -0.515574 -1.234999 11 6 0 0.452693 3.353950 -1.142707 12 6 0 1.367380 2.173947 -1.462860 13 1 0 1.001887 4.190992 -0.695062 14 1 0 2.401020 2.421146 -1.220986 15 8 0 -0.049094 3.718050 -2.406584 16 8 0 1.281542 1.857812 -2.879171 17 6 0 1.079435 4.459455 -2.983720 18 1 0 1.095349 4.298714 -4.047727 19 1 0 0.937237 5.514092 -2.775389 20 1 0 2.001109 4.063246 -2.593094 21 6 0 0.006370 1.391672 -3.349338 22 1 0 0.097194 1.227809 -4.412627 23 1 0 -0.225740 0.480464 -2.848679 24 1 0 -0.754380 2.117343 -3.160654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079903 0.000000 3 C 1.315559 2.034037 0.000000 4 H 2.038086 2.264935 1.079689 0.000000 5 C 1.481582 2.130978 2.560547 3.471098 0.000000 6 H 2.105580 2.411852 3.269375 4.075546 1.093538 7 H 2.088019 2.448629 3.186566 3.992908 1.097862 8 C 2.535660 3.452421 1.475354 2.144145 3.274384 9 H 3.159585 3.994211 2.089472 2.501015 3.902299 10 H 3.261534 4.071793 2.116287 2.449627 4.088423 11 C 3.125090 4.100419 3.463450 4.543089 2.185454 12 C 3.348923 4.427709 3.070894 4.064653 3.064008 13 H 3.823833 4.738104 4.222481 5.284991 2.744873 14 H 4.124547 5.191931 3.758805 4.685509 3.825686 15 O 4.004426 4.900919 4.373122 5.418113 3.018234 16 O 4.259116 5.292634 3.886260 4.775614 4.027908 17 C 5.262060 6.218545 5.481508 6.536784 4.267759 18 H 5.957552 6.910937 6.076744 7.088968 5.072338 19 H 5.783177 6.667709 6.182765 7.257915 4.591579 20 H 5.255007 6.280916 5.279795 6.314918 4.421338 21 C 4.096543 4.987025 3.832616 4.618488 3.985653 22 H 5.146472 5.998814 4.831154 5.536556 5.030957 23 H 3.640866 4.456726 3.167019 3.791603 3.916267 24 H 3.855527 4.669700 3.945342 4.803994 3.466924 6 7 8 9 10 6 H 0.000000 7 H 1.767265 0.000000 8 C 4.070662 3.947176 0.000000 9 H 4.835310 4.339049 1.092608 0.000000 10 H 4.718747 4.885334 1.090050 1.783202 0.000000 11 C 2.745689 2.738238 3.172325 3.738076 3.895400 12 C 3.777693 3.719421 2.164550 2.661911 2.740814 13 H 3.363268 2.890354 3.910929 4.237559 4.738726 14 H 4.648342 4.256921 2.689589 2.765448 3.302071 15 O 3.102889 3.728218 4.049113 4.793415 4.492281 16 O 4.460441 4.867920 2.875017 3.551452 2.913507 17 C 4.477564 4.795784 4.860494 5.415614 5.276772 18 H 5.173958 5.716988 5.360669 5.982792 5.579465 19 H 4.719070 4.931850 5.703229 6.208499 6.223486 20 H 4.869860 4.883017 4.449716 4.825945 4.903225 21 C 4.113126 5.004587 3.196890 4.146719 2.981808 22 H 5.069249 6.051950 4.113390 5.011916 3.710440 23 H 4.101184 4.963569 2.629527 3.646923 2.200888 24 H 3.369783 4.492108 3.647278 4.642347 3.653598 11 12 13 14 15 11 C 0.000000 12 C 1.526943 0.000000 13 H 1.096650 2.188965 0.000000 14 H 2.161534 1.089965 2.316576 0.000000 15 O 1.407745 2.298101 2.063381 3.015073 0.000000 16 O 2.437361 1.453701 3.208157 2.078498 2.335470 17 C 2.237024 2.760339 2.305654 3.001421 1.468450 18 H 3.121655 3.357108 3.355696 3.636001 2.083332 19 H 2.750754 3.614460 2.466279 3.758344 2.081978 20 H 2.237033 2.290959 2.148787 2.176948 2.087410 21 C 2.986462 2.454200 3.984022 3.365122 2.510756 22 H 3.916533 3.348085 4.839340 4.113179 3.201079 23 H 3.409917 2.706734 4.462416 3.649041 3.272402 24 H 2.656753 2.718009 3.669284 3.716337 1.904814 16 17 18 19 20 16 O 0.000000 17 C 2.611575 0.000000 18 H 2.712599 1.076198 0.000000 19 H 3.673922 1.084380 1.766632 0.000000 20 H 2.337425 1.076594 1.729683 1.808317 0.000000 21 C 1.436805 3.270541 3.181904 4.265006 3.418801 22 H 2.037418 3.667439 3.249603 4.664595 3.869793 23 H 2.042038 4.189760 4.214502 5.166750 4.226170 24 H 2.071610 2.979878 2.994457 3.814172 3.420729 21 22 23 24 21 C 0.000000 22 H 1.079669 0.000000 23 H 1.065286 1.763164 0.000000 24 H 1.068148 1.756099 1.748188 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.458332 0.827989 0.375152 2 1 0 3.327247 1.277429 0.832514 3 6 0 2.604769 -0.411295 -0.041296 4 1 0 3.580393 -0.851234 0.101322 5 6 0 1.325425 1.779978 0.302215 6 1 0 1.143122 2.187092 1.300639 7 1 0 1.642216 2.611629 -0.340671 8 6 0 1.649503 -1.318669 -0.705230 9 1 0 1.996659 -1.484390 -1.727879 10 1 0 1.603441 -2.270792 -0.176505 11 6 0 -0.541084 0.965885 -0.491263 12 6 0 -0.335519 -0.483843 -0.924377 13 1 0 -0.881639 1.598729 -1.319618 14 1 0 -0.615182 -0.608519 -1.970449 15 8 0 -1.544253 0.864002 0.491090 16 8 0 -1.163270 -1.359951 -0.111658 17 6 0 -2.755716 0.699197 -0.322263 18 1 0 -3.448038 0.067232 0.206428 19 1 0 -3.198318 1.676914 -0.477350 20 1 0 -2.502575 0.190544 -1.236728 21 6 0 -0.847363 -1.412303 1.289010 22 1 0 -1.559615 -2.077574 1.753550 23 1 0 0.143074 -1.789104 1.398048 24 1 0 -0.920686 -0.442007 1.729565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9601974 0.9945826 0.8027964 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 563.8206331448 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.000015052 A.U. after 14 cycles Convg = 0.5214D-08 -V/T = 2.0038 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 0.003624913 -0.009299190 0.000203684 2 1 -0.001086195 0.001048055 0.000002606 3 6 -0.009127495 0.002801326 0.001958674 4 1 -0.000950984 -0.001073648 -0.001558707 5 6 0.039677641 0.030032532 -0.034872994 6 1 0.013910194 0.005436384 -0.007709988 7 1 0.008092078 0.004326848 -0.014412459 8 6 0.024719541 0.062015742 -0.015700573 9 1 0.001461851 0.004785852 -0.010457895 10 1 0.006240209 0.013960629 -0.003677778 11 6 -0.059198916 -0.046778895 0.059883350 12 6 -0.013308319 -0.084762546 0.011586396 13 1 -0.014321963 -0.012728640 0.008991644 14 1 -0.006826998 -0.015692654 -0.001978865 15 8 0.001927158 0.052814081 0.013492201 16 8 0.020233168 0.001655385 0.025827423 17 6 -0.011459770 0.008012932 -0.023030716 18 1 -0.004229315 -0.000552904 -0.001640791 19 1 0.005263422 -0.002442163 0.002515158 20 1 0.001477382 0.010720389 -0.004134239 21 6 -0.003134493 -0.006226637 -0.003410945 22 1 0.003981728 -0.001847622 -0.000301789 23 1 -0.005002298 -0.012680278 0.001093745 24 1 -0.001962539 -0.003524977 -0.002667143 ------------------------------------------------------------------- Cartesian Forces: Max 0.084762546 RMS 0.021193027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100595716 RMS 0.012847490 Search for a saddle point. Step number 6 out of a maximum of 144 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 --- -0.04579 -0.01271 -0.00866 -0.00664 -0.00488 Eigenvalues --- -0.00324 -0.00182 0.00151 0.00275 0.00948 Eigenvalues --- 0.01067 0.01529 0.01915 0.02171 0.02749 Eigenvalues --- 0.02927 0.03995 0.04149 0.04690 0.04858 Eigenvalues --- 0.06258 0.06400 0.07043 0.07609 0.09060 Eigenvalues --- 0.09679 0.10053 0.10326 0.10714 0.11152 Eigenvalues --- 0.11752 0.11949 0.12355 0.13859 0.14195 Eigenvalues --- 0.14900 0.15022 0.15955 0.16853 0.17900 Eigenvalues --- 0.21653 0.22207 0.28345 0.29434 0.29871 Eigenvalues --- 0.30447 0.30788 0.31548 0.32683 0.34823 Eigenvalues --- 0.35516 0.36740 0.37903 0.38176 0.39424 Eigenvalues --- 0.39950 0.40052 0.40334 0.40527 0.41452 Eigenvalues --- 0.43071 0.45936 0.46788 0.51326 0.82811 Eigenvalues --- 2.44224 Eigenvectors required to have negative eigenvalues: R14 D30 R8 R18 R15 1 0.27658 0.26277 0.25694 0.22627 0.21839 R17 R10 R9 D71 R11 1 0.20882 0.20443 0.20213 0.18496 0.17258 RFO step: Lambda0=5.750324369D-02 Lambda=-6.26804937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.07725790 RMS(Int)= 0.00886509 Iteration 2 RMS(Cart)= 0.01215847 RMS(Int)= 0.00374322 Iteration 3 RMS(Cart)= 0.00030101 RMS(Int)= 0.00373565 Iteration 4 RMS(Cart)= 0.00000347 RMS(Int)= 0.00373565 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00373565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04072 0.00060 0.00000 0.00263 0.00263 2.04335 R2 2.48605 -0.00418 0.00000 0.00209 0.00259 2.48864 R3 2.79978 0.00572 0.00000 0.00833 0.00815 2.80794 R4 2.04032 0.00051 0.00000 -0.00099 -0.00099 2.03933 R5 2.78802 0.00546 0.00000 0.00898 0.00994 2.79795 R6 2.06649 0.00395 0.00000 0.00032 0.00118 2.06767 R7 2.07466 0.00143 0.00000 0.00216 0.00237 2.07703 R8 4.12991 -0.02844 0.00000 -0.06315 -0.06400 4.06591 R9 5.18706 -0.01940 0.00000 -0.04718 -0.04745 5.13961 R10 5.18860 -0.02455 0.00000 -0.03071 -0.03089 5.15771 R11 5.17452 -0.01889 0.00000 -0.05393 -0.05408 5.12044 R12 2.06473 0.00109 0.00000 0.00871 0.01111 2.07584 R13 2.05990 0.00254 0.00000 0.00089 0.00638 2.06628 R14 4.09041 -0.02080 0.00000 0.05480 0.04599 4.13640 R15 5.08259 -0.01740 0.00000 0.03891 0.03402 5.11660 R16 4.96909 -0.00504 0.00000 -0.04934 -0.05062 4.91847 R17 5.03028 -0.01927 0.00000 0.01555 0.02401 5.05429 R18 5.17939 -0.01584 0.00000 0.05080 0.04452 5.22391 R19 2.88550 0.04514 0.00000 0.00500 0.00456 2.89006 R20 2.07237 0.00047 0.00000 0.00193 0.00250 2.07487 R21 2.66025 0.03172 0.00000 0.00115 0.00115 2.66140 R22 2.05973 0.00025 0.00000 0.00213 0.00643 2.06616 R23 2.74710 -0.01501 0.00000 -0.00288 -0.00076 2.74633 R24 2.77497 0.01140 0.00000 0.00061 0.00061 2.77557 R25 2.71517 0.01065 0.00000 0.00716 0.01259 2.72775 R26 2.03372 0.00164 0.00000 0.00309 0.00309 2.03680 R27 2.04918 -0.00258 0.00000 -0.00206 -0.00206 2.04712 R28 2.03447 -0.00418 0.00000 -0.00050 -0.00050 2.03397 R29 2.04028 0.00091 0.00000 0.00166 0.00166 2.04194 R30 2.01310 -0.00383 0.00000 -0.00072 0.00570 2.01880 R31 2.01851 -0.00147 0.00000 -0.00114 -0.00114 2.01737 A1 2.02257 0.00060 0.00000 -0.01456 -0.01416 2.00840 A2 1.94840 -0.00202 0.00000 -0.02264 -0.02222 1.92618 A3 2.31153 0.00119 0.00000 0.03811 0.03700 2.34852 A4 2.02931 -0.00024 0.00000 0.00197 0.00119 2.03049 A5 2.27805 0.00085 0.00000 -0.02660 -0.02680 2.25124 A6 1.97569 -0.00068 0.00000 0.02351 0.02235 1.99803 A7 1.89837 -0.00028 0.00000 -0.00166 -0.00126 1.89711 A8 1.87017 -0.00475 0.00000 -0.00806 -0.00744 1.86274 A9 2.01705 0.00335 0.00000 -0.00440 -0.00589 2.01116 A10 2.21617 0.00061 0.00000 -0.01889 -0.02028 2.19589 A11 1.87626 -0.00239 0.00000 -0.00642 -0.00645 1.86981 A12 2.01529 0.00226 0.00000 0.03113 0.03127 2.04656 A13 1.50679 0.00281 0.00000 -0.00256 -0.00220 1.50459 A14 1.88469 -0.00139 0.00000 -0.04040 -0.03882 1.84587 A15 1.92440 0.00288 0.00000 0.03042 0.03114 1.95554 A16 1.98465 -0.00159 0.00000 -0.01563 -0.01698 1.96767 A17 2.20744 0.00011 0.00000 0.01421 0.01232 2.21976 A18 1.69210 0.00555 0.00000 -0.09007 -0.09006 1.60205 A19 1.91233 -0.00080 0.00000 0.04997 0.03924 1.95157 A20 1.43769 -0.00145 0.00000 -0.01106 0.00055 1.43824 A21 2.69877 -0.00556 0.00000 0.14904 0.13632 2.83509 A22 2.00779 -0.00120 0.00000 -0.04462 -0.04495 1.96284 A23 0.96618 -0.00899 0.00000 0.09002 0.08659 1.05277 A24 1.18598 0.00741 0.00000 -0.01028 -0.00469 1.18128 A25 1.51188 0.00545 0.00000 -0.00766 -0.00172 1.51017 A26 1.91949 -0.00456 0.00000 0.00509 0.00411 1.92361 A27 1.96298 -0.01905 0.00000 0.00601 0.00621 1.96919 A28 0.65623 0.00315 0.00000 0.00435 0.00456 0.66079 A29 2.12330 -0.00052 0.00000 -0.00804 -0.00889 2.11441 A30 2.01173 0.00699 0.00000 0.01998 0.01994 2.03166 A31 1.58469 -0.02461 0.00000 0.00242 0.00296 1.58765 A32 2.07018 -0.00622 0.00000 0.01870 0.01760 2.08778 A33 1.51308 0.00273 0.00000 0.00065 0.00089 1.51397 A34 2.18134 -0.03100 0.00000 -0.00807 -0.00818 2.17315 A35 1.95567 -0.01130 0.00000 -0.00619 -0.00592 1.94975 A36 1.79790 0.05028 0.00000 0.00456 0.00523 1.80313 A37 1.92577 -0.01874 0.00000 -0.01623 -0.01657 1.90921 A38 2.04983 -0.00013 0.00000 0.00216 0.00327 2.05310 A39 1.80610 -0.00621 0.00000 -0.01132 -0.01391 1.79219 A40 0.67212 0.00279 0.00000 0.00915 0.00766 0.67977 A41 2.16571 -0.00281 0.00000 -0.05473 -0.05193 2.11377 A42 1.46269 -0.00048 0.00000 0.00060 0.00576 1.46845 A43 2.02762 -0.00791 0.00000 0.04807 0.03903 2.06665 A44 2.26120 0.00336 0.00000 0.03406 0.03504 2.29624 A45 1.94853 -0.00114 0.00000 -0.05021 -0.04897 1.89956 A46 1.42765 -0.00817 0.00000 -0.00139 -0.00336 1.42429 A47 1.92440 -0.00212 0.00000 0.01358 0.01059 1.93499 A48 1.91449 0.01664 0.00000 -0.00845 -0.00505 1.90943 A49 1.89813 -0.01074 0.00000 0.01192 0.01254 1.91067 A50 1.78187 0.10060 0.00000 -0.00774 -0.00774 1.77413 A51 2.02837 0.00919 0.00000 -0.00852 -0.00606 2.02231 A52 1.90131 -0.00721 0.00000 -0.01115 -0.01118 1.89012 A53 1.89100 0.00087 0.00000 0.01597 0.01597 1.90697 A54 1.90659 0.01556 0.00000 -0.01032 -0.01036 1.89623 A55 1.91468 0.00043 0.00000 -0.00216 -0.00215 1.91253 A56 1.86617 -0.00013 0.00000 -0.00139 -0.00147 1.86470 A57 1.98284 -0.00960 0.00000 0.00779 0.00779 1.99062 A58 1.87218 0.00159 0.00000 -0.00259 -0.00349 1.86870 A59 1.89345 0.00057 0.00000 -0.02240 -0.02181 1.87165 A60 1.93252 -0.00019 0.00000 -0.00442 -0.00387 1.92865 A61 1.92981 -0.00054 0.00000 -0.00152 -0.00303 1.92679 A62 1.91451 0.00070 0.00000 0.00188 0.00179 1.91630 A63 1.92081 -0.00205 0.00000 0.02787 0.02885 1.94966 A64 1.96870 -0.00775 0.00000 0.03736 0.03166 2.00036 D1 -0.01516 -0.00119 0.00000 -0.02151 -0.01988 -0.03504 D2 -3.13679 0.00359 0.00000 0.05436 0.05467 -3.08212 D3 3.08242 -0.00811 0.00000 0.00632 0.00896 3.09138 D4 -0.03922 -0.00333 0.00000 0.08220 0.08352 0.04430 D5 -0.93008 0.00386 0.00000 -0.00527 -0.00540 -0.93548 D6 1.09331 -0.00158 0.00000 -0.01790 -0.01745 1.07586 D7 -3.07889 0.00236 0.00000 -0.02423 -0.02382 -3.10271 D8 2.81326 -0.00144 0.00000 -0.03583 -0.03454 2.77872 D9 2.25412 0.01051 0.00000 -0.03228 -0.03334 2.22078 D10 -2.00568 0.00507 0.00000 -0.04491 -0.04539 -2.05107 D11 0.10530 0.00901 0.00000 -0.05125 -0.05176 0.05355 D12 -0.28573 0.00521 0.00000 -0.06285 -0.06248 -0.34821 D13 1.95936 -0.00677 0.00000 -0.14482 -0.13085 1.82851 D14 -2.23498 -0.00691 0.00000 -0.09096 -0.08924 -2.32422 D15 -0.06207 -0.00431 0.00000 -0.07931 -0.07980 -0.14187 D16 0.32203 -0.00387 0.00000 -0.10496 -0.10604 0.21598 D17 -1.26513 -0.01482 0.00000 -0.03051 -0.03728 -1.30242 D18 -1.16276 -0.00211 0.00000 -0.07062 -0.05726 -1.22002 D19 0.92608 -0.00224 0.00000 -0.01675 -0.01565 0.91043 D20 3.09900 0.00035 0.00000 -0.00511 -0.00621 3.09278 D21 -2.80009 0.00080 0.00000 -0.03076 -0.03245 -2.83255 D22 1.89593 -0.01015 0.00000 0.04369 0.03631 1.93224 D23 -0.05506 -0.00576 0.00000 0.04679 0.04593 -0.00914 D24 1.93778 0.04214 0.00000 0.05904 0.05864 1.99642 D25 0.08258 0.00482 0.00000 0.07313 0.07524 0.15782 D26 -2.02920 -0.01162 0.00000 0.09109 0.09009 -1.93911 D27 1.61808 0.01534 0.00000 -0.03038 -0.02530 1.59278 D28 -0.49370 -0.00109 0.00000 -0.01242 -0.01044 -0.50415 D29 2.00337 0.00089 0.00000 0.02771 0.02600 2.02938 D30 -1.32307 -0.01511 0.00000 0.22373 0.24490 -1.07818 D31 -2.36232 0.00166 0.00000 0.11626 0.10659 -2.25573 D32 0.03443 0.00504 0.00000 0.00923 0.00695 0.04138 D33 -0.20189 0.00010 0.00000 0.01570 0.01212 -0.18977 D34 -0.02371 -0.00021 0.00000 -0.05359 -0.05470 -0.07841 D35 -0.48070 -0.00309 0.00000 -0.06957 -0.06426 -0.54496 D36 0.36057 -0.00028 0.00000 -0.07937 -0.08102 0.27955 D37 -2.16264 0.00031 0.00000 -0.05569 -0.05564 -2.21829 D38 2.03063 0.00442 0.00000 -0.07355 -0.07463 1.95600 D39 -0.38903 -0.00064 0.00000 -0.06227 -0.06286 -0.45189 D40 -0.84603 -0.00351 0.00000 -0.07825 -0.07242 -0.91845 D41 -0.00476 -0.00070 0.00000 -0.08806 -0.08917 -0.09394 D42 -2.52797 -0.00011 0.00000 -0.06437 -0.06380 -2.59177 D43 1.66530 0.00399 0.00000 -0.08223 -0.08279 1.58251 D44 0.37227 0.00102 0.00000 -0.05227 -0.05365 0.31862 D45 -0.08472 -0.00186 0.00000 -0.06825 -0.06321 -0.14793 D46 0.75654 0.00095 0.00000 -0.07806 -0.07997 0.67657 D47 -1.76666 0.00154 0.00000 -0.05437 -0.05460 -1.82126 D48 2.42660 0.00565 0.00000 -0.07223 -0.07358 2.35302 D49 2.09371 -0.00558 0.00000 -0.04605 -0.04757 2.04614 D50 1.63672 -0.00846 0.00000 -0.06203 -0.05713 1.57959 D51 2.47799 -0.00565 0.00000 -0.07183 -0.07389 2.40410 D52 -0.04522 -0.00506 0.00000 -0.04815 -0.04852 -0.09374 D53 -2.13514 -0.00095 0.00000 -0.06601 -0.06750 -2.20264 D54 -2.11974 -0.00368 0.00000 -0.06556 -0.06691 -2.18665 D55 -2.57673 -0.00656 0.00000 -0.08154 -0.07647 -2.65320 D56 -1.73547 -0.00375 0.00000 -0.09134 -0.09323 -1.82869 D57 2.02451 -0.00316 0.00000 -0.06766 -0.06786 1.95666 D58 -0.06541 0.00095 0.00000 -0.08552 -0.08684 -0.15225 D59 2.85780 -0.01311 0.00000 0.00688 0.00688 2.86469 D60 2.78014 0.00134 0.00000 0.02546 0.02554 2.80568 D61 2.48710 -0.01870 0.00000 -0.00982 -0.00944 2.47766 D62 -1.35954 0.00214 0.00000 0.01855 0.01802 -1.34152 D63 0.73095 0.00809 0.00000 0.00610 0.00616 0.73712 D64 1.07194 0.00130 0.00000 0.01495 0.01338 1.08532 D65 1.43759 0.00398 0.00000 -0.01879 -0.02524 1.41234 D66 1.12573 -0.00145 0.00000 0.05904 0.05634 1.18207 D67 -1.12896 -0.00398 0.00000 0.02406 0.02066 -1.10829 D68 3.04832 -0.00486 0.00000 0.00521 0.00295 3.05127 D69 2.56577 0.00483 0.00000 0.21836 0.21844 2.78421 D70 -1.63534 0.00173 0.00000 0.21862 0.21860 -1.41674 D71 0.53301 0.00036 0.00000 0.23201 0.23194 0.76495 D72 3.11555 0.00032 0.00000 0.01506 0.01393 3.12948 D73 -1.08258 0.00088 0.00000 -0.00041 -0.00311 -1.08569 D74 1.02700 -0.00140 0.00000 0.01690 0.01609 1.04309 D75 0.46063 -0.01059 0.00000 -0.00542 -0.00403 0.45659 D76 2.50918 -0.00863 0.00000 -0.02276 -0.02258 2.48660 D77 -1.65617 -0.00946 0.00000 -0.00296 -0.00283 -1.65900 Item Value Threshold Converged? Maximum Force 0.100596 0.000450 NO RMS Force 0.012847 0.000300 NO Maximum Displacement 0.453403 0.001800 NO RMS Displacement 0.085048 0.001200 NO Predicted change in Energy=-5.679099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106581 1.279786 0.526491 2 1 0 -1.952969 1.035947 1.153680 3 6 0 -0.288875 0.277765 0.278266 4 1 0 -0.527973 -0.663299 0.749250 5 6 0 -1.138067 2.717243 0.151508 6 1 0 -2.112511 2.942725 -0.292129 7 1 0 -1.067955 3.289831 1.087074 8 6 0 0.985130 0.280045 -0.476136 9 1 0 1.779697 0.219196 0.279929 10 1 0 1.040278 -0.545543 -1.190943 11 6 0 0.440910 3.357087 -1.162556 12 6 0 1.366090 2.183488 -1.487573 13 1 0 0.986966 4.187774 -0.696367 14 1 0 2.408200 2.439445 -1.277950 15 8 0 -0.030122 3.758670 -2.427594 16 8 0 1.226217 1.832745 -2.890957 17 6 0 1.127549 4.492043 -2.956033 18 1 0 1.037503 4.538644 -4.029084 19 1 0 1.131390 5.495589 -2.548117 20 1 0 2.019021 3.928116 -2.742146 21 6 0 -0.075722 1.357862 -3.294731 22 1 0 -0.023984 1.152992 -4.354419 23 1 0 -0.267501 0.458734 -2.750614 24 1 0 -0.819547 2.099954 -3.105854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081294 0.000000 3 C 1.316930 2.027412 0.000000 4 H 2.039604 2.254244 1.079164 0.000000 5 C 1.485896 2.120182 2.586164 3.486771 0.000000 6 H 2.108886 2.398253 3.279178 4.074143 1.094165 7 H 2.087110 2.422330 3.214604 4.004116 1.099116 8 C 2.525866 3.443852 1.480613 2.163550 3.292694 9 H 3.084841 3.919607 2.069402 2.514836 3.843186 10 H 3.300061 4.117996 2.145473 2.497524 4.146460 11 C 3.092376 4.059962 3.477179 4.556011 2.151588 12 C 3.314700 4.394226 3.080402 4.085957 3.040112 13 H 3.786121 4.690406 4.226801 5.283725 2.719764 14 H 4.117584 5.186755 3.790630 4.728390 3.833605 15 O 4.003779 4.892451 4.416483 5.467540 2.993973 16 O 4.174525 5.205881 3.841541 4.749581 3.953323 17 C 5.238120 6.190632 5.497916 6.561053 4.235533 18 H 5.997542 6.933459 6.202227 7.234874 5.052519 19 H 5.677564 6.565438 6.101744 7.180391 4.489723 20 H 5.240899 6.270471 5.270135 6.305403 4.450466 21 C 3.958598 4.839012 3.738762 4.543501 3.853966 22 H 5.001137 5.837279 4.722071 5.440620 4.898105 23 H 3.481034 4.291560 3.034356 3.684542 3.779029 24 H 3.734835 4.534356 3.879980 4.752095 3.330601 6 7 8 9 10 6 H 0.000000 7 H 1.764590 0.000000 8 C 4.088900 3.964543 0.000000 9 H 4.784783 4.264904 1.098488 0.000000 10 H 4.787062 4.933974 1.093428 1.815222 0.000000 11 C 2.729340 2.709618 3.199302 3.703980 3.948489 12 C 3.755821 3.711789 2.188888 2.674618 2.764372 13 H 3.364567 2.865251 3.913930 4.163074 4.759384 14 H 4.654242 4.289539 2.707589 2.784153 3.284651 15 O 3.092300 3.694563 4.115793 4.809782 4.604488 16 O 4.374136 4.817785 2.881034 3.600611 2.929313 17 C 4.471550 4.755235 4.889897 5.399441 5.338579 18 H 5.141437 5.671644 5.546336 6.146225 5.822715 19 H 4.704199 4.787181 5.613947 6.021501 6.192374 20 H 4.903380 4.959814 4.417256 4.790230 4.835058 21 C 3.959283 4.890526 3.198683 4.185371 3.048660 22 H 4.905842 5.938501 4.101393 5.059884 3.745031 23 H 3.952016 4.835668 2.602741 3.665050 2.269677 24 H 3.209216 4.365565 3.672103 4.664423 3.758255 11 12 13 14 15 11 C 0.000000 12 C 1.529355 0.000000 13 H 1.097975 2.187900 0.000000 14 H 2.173847 1.093366 2.326973 0.000000 15 O 1.408354 2.305264 2.053228 3.001241 0.000000 16 O 2.434686 1.453296 3.227945 2.089727 2.345694 17 C 2.230730 2.746398 2.284389 2.944348 1.468771 18 H 3.157370 3.480518 3.351517 3.722121 2.076765 19 H 2.640026 3.485664 2.271611 3.547335 2.092971 20 H 2.304694 2.245885 2.306029 2.124022 2.080058 21 C 2.968161 2.454852 3.986126 3.377439 2.553015 22 H 3.906680 3.348586 4.859348 4.127365 3.240717 23 H 3.379974 2.690477 4.438395 3.640237 3.324194 24 H 2.635440 2.720812 3.664438 3.724894 1.958205 16 17 18 19 20 16 O 0.000000 17 C 2.661923 0.000000 18 H 2.941571 1.077830 0.000000 19 H 3.680076 1.083289 1.765735 0.000000 20 H 2.245276 1.076329 1.729836 1.811770 0.000000 21 C 1.443466 3.374266 3.449047 4.374396 3.361474 22 H 2.041271 3.798786 3.563038 4.843115 3.804551 23 H 2.034402 4.272697 4.470256 5.231425 4.155101 24 H 2.074303 3.087996 3.201281 3.955701 3.395870 21 22 23 24 21 C 0.000000 22 H 1.080549 0.000000 23 H 1.068303 1.764507 0.000000 24 H 1.067544 1.757433 1.767640 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.389266 0.885520 0.354216 2 1 0 3.237857 1.378301 0.808371 3 6 0 2.612981 -0.345438 -0.056877 4 1 0 3.617948 -0.717524 0.070359 5 6 0 1.215252 1.795984 0.329015 6 1 0 1.036760 2.166300 1.343018 7 1 0 1.499140 2.661281 -0.286392 8 6 0 1.703429 -1.267874 -0.773844 9 1 0 2.052508 -1.281513 -1.815301 10 1 0 1.702126 -2.268300 -0.332562 11 6 0 -0.588511 0.944560 -0.477735 12 6 0 -0.341574 -0.500145 -0.914516 13 1 0 -0.942234 1.566000 -1.310947 14 1 0 -0.656428 -0.653075 -1.950338 15 8 0 -1.611980 0.822730 0.482021 16 8 0 -1.080870 -1.400316 -0.045492 17 6 0 -2.791764 0.613394 -0.367435 18 1 0 -3.562334 0.154961 0.230711 19 1 0 -3.140186 1.570162 -0.737182 20 1 0 -2.538004 -0.090076 -1.141527 21 6 0 -0.690182 -1.396507 1.344091 22 1 0 -1.332164 -2.098951 1.855968 23 1 0 0.326658 -1.721136 1.387942 24 1 0 -0.812235 -0.422701 1.764159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538505 0.9963189 0.8121073 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 563.8313048634 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.002877544 A.U. after 14 cycles Convg = 0.5671D-08 -V/T = 2.0040 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 -0.004180552 -0.011512777 0.001741798 2 1 -0.001001934 0.000920358 -0.000193886 3 6 -0.005481825 0.009314133 -0.000704295 4 1 -0.000580438 -0.001596956 -0.003009368 5 6 0.044686296 0.028195522 -0.033042980 6 1 0.014340882 0.004978514 -0.008038171 7 1 0.008571684 0.004146744 -0.014867125 8 6 0.021433863 0.063407402 -0.010260419 9 1 0.002065923 0.001021744 -0.016372231 10 1 0.005722824 0.015628132 -0.000081017 11 6 -0.056999871 -0.044978553 0.059638547 12 6 -0.014454950 -0.086253202 0.011867541 13 1 -0.013935175 -0.014016321 0.009649087 14 1 -0.009502106 -0.015659195 -0.002616708 15 8 0.002195472 0.049337200 0.010596101 16 8 0.019858454 0.002415190 0.023518291 17 6 -0.011205688 0.004588935 -0.025409708 18 1 -0.004345319 0.000785721 -0.000979818 19 1 0.004007313 -0.002583015 0.001714201 20 1 0.001868768 0.011570386 -0.002341504 21 6 0.004835739 -0.006391820 -0.001072913 22 1 0.003508370 -0.000920206 0.000244135 23 1 -0.007989668 -0.009177699 0.000843808 24 1 -0.003418063 -0.003220233 -0.000823365 ------------------------------------------------------------------- Cartesian Forces: Max 0.086253202 RMS 0.021111614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.102166820 RMS 0.012396714 Search for a saddle point. Step number 7 out of a maximum of 144 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 --- -0.03297 -0.00995 -0.00698 -0.00495 -0.00442 Eigenvalues --- -0.00282 0.00000 0.00133 0.00321 0.00986 Eigenvalues --- 0.01065 0.01543 0.01917 0.02149 0.02738 Eigenvalues --- 0.02921 0.03938 0.04073 0.04688 0.04837 Eigenvalues --- 0.06243 0.06383 0.06990 0.07555 0.08985 Eigenvalues --- 0.09656 0.10006 0.10315 0.10705 0.11147 Eigenvalues --- 0.11740 0.11949 0.12349 0.13827 0.14138 Eigenvalues --- 0.14909 0.14922 0.15944 0.16826 0.17897 Eigenvalues --- 0.21610 0.22196 0.28284 0.29377 0.29818 Eigenvalues --- 0.30440 0.30757 0.31539 0.32630 0.34824 Eigenvalues --- 0.35510 0.36719 0.37893 0.38168 0.39424 Eigenvalues --- 0.39945 0.40049 0.40333 0.40525 0.41446 Eigenvalues --- 0.43067 0.45896 0.46755 0.51287 0.82678 Eigenvalues --- 2.44276 Eigenvectors required to have negative eigenvalues: R8 R9 R10 R14 R11 1 0.38768 0.30054 0.29647 0.28550 0.28204 R17 R18 R15 D30 D17 1 0.25713 0.24259 0.23127 0.14174 0.13558 RFO step: Lambda0=7.140540851D-02 Lambda=-4.34316391D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.05534555 RMS(Int)= 0.00230582 Iteration 2 RMS(Cart)= 0.00239612 RMS(Int)= 0.00093316 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00093316 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04335 0.00046 0.00000 0.00056 0.00056 2.04391 R2 2.48864 -0.00525 0.00000 -0.02038 -0.01955 2.46909 R3 2.80794 0.00405 0.00000 -0.00910 -0.00848 2.79946 R4 2.03933 0.00021 0.00000 0.00313 0.00313 2.04246 R5 2.79795 0.00311 0.00000 -0.00076 -0.00025 2.79771 R6 2.06767 0.00359 0.00000 -0.00462 -0.00334 2.06433 R7 2.07703 0.00113 0.00000 -0.00441 -0.00296 2.07406 R8 4.06591 -0.02749 0.00000 0.13994 0.13884 4.20475 R9 5.13961 -0.01931 0.00000 0.10639 0.10618 5.24579 R10 5.15771 -0.02462 0.00000 0.11921 0.11945 5.27716 R11 5.12044 -0.01931 0.00000 0.11585 0.11511 5.23554 R12 2.07584 -0.00113 0.00000 -0.00842 -0.00648 2.06936 R13 2.06628 0.00041 0.00000 -0.00544 -0.00423 2.06205 R14 4.13640 -0.02002 0.00000 0.02480 0.02308 4.15948 R15 5.11660 -0.01811 0.00000 0.01314 0.01316 5.12976 R16 4.91847 -0.00555 0.00000 -0.04194 -0.04218 4.87628 R17 5.05429 -0.02109 0.00000 0.03594 0.03505 5.08934 R18 5.22391 -0.01636 0.00000 0.02307 0.02295 5.24686 R19 2.89006 0.03877 0.00000 -0.00673 -0.00748 2.88258 R20 2.07487 0.00004 0.00000 -0.00117 -0.00045 2.07442 R21 2.66140 0.03541 0.00000 0.00462 0.00462 2.66602 R22 2.06616 -0.00150 0.00000 -0.00392 -0.00352 2.06264 R23 2.74633 -0.01816 0.00000 -0.00125 -0.00066 2.74567 R24 2.77557 0.00927 0.00000 -0.00336 -0.00336 2.77221 R25 2.72775 0.00573 0.00000 0.00211 0.00259 2.73035 R26 2.03680 0.00137 0.00000 -0.00051 -0.00051 2.03630 R27 2.04712 -0.00173 0.00000 0.00019 0.00019 2.04731 R28 2.03397 -0.00498 0.00000 -0.00029 -0.00029 2.03368 R29 2.04194 0.00010 0.00000 0.00052 0.00052 2.04246 R30 2.01880 -0.00618 0.00000 0.00246 0.00310 2.02190 R31 2.01737 0.00000 0.00000 -0.00009 -0.00009 2.01727 A1 2.00840 0.00237 0.00000 0.00286 0.00370 2.01210 A2 1.92618 -0.00004 0.00000 0.00449 0.00535 1.93153 A3 2.34852 -0.00240 0.00000 -0.00738 -0.00907 2.33945 A4 2.03049 -0.00061 0.00000 -0.01508 -0.01447 2.01602 A5 2.25124 0.00274 0.00000 0.05302 0.05085 2.30209 A6 1.99803 -0.00240 0.00000 -0.03412 -0.03363 1.96440 A7 1.89711 -0.00183 0.00000 0.01946 0.01950 1.91660 A8 1.86274 -0.00457 0.00000 0.00980 0.01075 1.87349 A9 2.01116 0.00544 0.00000 -0.02471 -0.02588 1.98527 A10 2.19589 0.00249 0.00000 -0.05863 -0.05953 2.13636 A11 1.86981 -0.00199 0.00000 0.00949 0.00974 1.87955 A12 2.04656 0.00201 0.00000 0.02769 0.02698 2.07354 A13 1.50459 0.00221 0.00000 -0.00221 -0.00163 1.50296 A14 1.84587 0.00058 0.00000 -0.01131 -0.01005 1.83582 A15 1.95554 0.00118 0.00000 0.00313 0.00321 1.95875 A16 1.96767 -0.00151 0.00000 -0.00885 -0.01010 1.95756 A17 2.21976 0.00025 0.00000 -0.02984 -0.03073 2.18903 A18 1.60205 0.00270 0.00000 0.03463 0.03353 1.63558 A19 1.95157 -0.00054 0.00000 0.00361 0.00326 1.95483 A20 1.43824 -0.00173 0.00000 0.00535 0.00579 1.44403 A21 2.83509 -0.00312 0.00000 -0.02334 -0.02353 2.81156 A22 1.96284 -0.00065 0.00000 0.02740 0.02716 1.99000 A23 1.05277 -0.00558 0.00000 -0.01172 -0.01095 1.04182 A24 1.18128 0.00474 0.00000 -0.01843 -0.01808 1.16320 A25 1.51017 0.00351 0.00000 -0.01308 -0.01324 1.49692 A26 1.92361 -0.00454 0.00000 0.00485 0.00400 1.92761 A27 1.96919 -0.01885 0.00000 0.01244 0.01236 1.98155 A28 0.66079 0.00322 0.00000 -0.01479 -0.01392 0.64687 A29 2.11441 -0.00093 0.00000 -0.02978 -0.03022 2.08419 A30 2.03166 0.00698 0.00000 0.01763 0.01674 2.04840 A31 1.58765 -0.02359 0.00000 0.01694 0.01794 1.60559 A32 2.08778 -0.00567 0.00000 0.03173 0.02997 2.11775 A33 1.51397 0.00239 0.00000 -0.00721 -0.00624 1.50773 A34 2.17315 -0.03008 0.00000 -0.02255 -0.02248 2.15067 A35 1.94975 -0.01056 0.00000 0.00329 0.00328 1.95303 A36 1.80313 0.04629 0.00000 -0.00629 -0.00536 1.79777 A37 1.90921 -0.01540 0.00000 0.00107 0.00088 1.91008 A38 2.05310 -0.00062 0.00000 -0.00250 -0.00355 2.04955 A39 1.79219 -0.00336 0.00000 0.00006 -0.00065 1.79153 A40 0.67977 0.00228 0.00000 -0.00545 -0.00491 0.67486 A41 2.11377 -0.00271 0.00000 0.02202 0.02019 2.13397 A42 1.46845 -0.00029 0.00000 -0.00576 -0.00471 1.46374 A43 2.06665 -0.00467 0.00000 -0.02116 -0.02151 2.04514 A44 2.29624 0.00199 0.00000 -0.02674 -0.02749 2.26875 A45 1.89956 -0.00094 0.00000 0.01980 0.01984 1.91939 A46 1.42429 -0.00515 0.00000 -0.00324 -0.00324 1.42105 A47 1.93499 -0.00131 0.00000 0.01007 0.01000 1.94499 A48 1.90943 0.01307 0.00000 -0.00329 -0.00167 1.90776 A49 1.91067 -0.00992 0.00000 -0.00059 -0.00131 1.90936 A50 1.77413 0.10217 0.00000 0.01676 0.01676 1.79089 A51 2.02231 0.00545 0.00000 -0.00105 -0.00088 2.02143 A52 1.89012 -0.00658 0.00000 0.00110 0.00110 1.89123 A53 1.90697 -0.00073 0.00000 -0.00129 -0.00130 1.90567 A54 1.89623 0.01609 0.00000 -0.00221 -0.00221 1.89402 A55 1.91253 0.00007 0.00000 0.00088 0.00088 1.91341 A56 1.86470 0.00013 0.00000 0.00400 0.00400 1.86869 A57 1.99062 -0.00895 0.00000 -0.00224 -0.00225 1.98838 A58 1.86870 0.00054 0.00000 -0.00127 -0.00104 1.86766 A59 1.87165 0.00305 0.00000 -0.02247 -0.02350 1.84814 A60 1.92865 -0.00007 0.00000 0.00426 0.00443 1.93308 A61 1.92679 -0.00055 0.00000 -0.00553 -0.00612 1.92067 A62 1.91630 0.00099 0.00000 0.00869 0.00863 1.92493 A63 1.94966 -0.00375 0.00000 0.01497 0.01588 1.96553 A64 2.00036 -0.00820 0.00000 0.05349 0.05208 2.05244 D1 -0.03504 -0.00081 0.00000 0.00795 0.00913 -0.02591 D2 -3.08212 0.00300 0.00000 -0.04244 -0.04220 -3.12431 D3 3.09138 -0.00701 0.00000 0.00494 0.00694 3.09831 D4 0.04430 -0.00320 0.00000 -0.04545 -0.04439 -0.00009 D5 -0.93548 0.00378 0.00000 -0.08784 -0.08873 -1.02421 D6 1.07586 -0.00179 0.00000 -0.06216 -0.06151 1.01435 D7 -3.10271 0.00264 0.00000 -0.07904 -0.07903 3.10144 D8 2.77872 -0.00145 0.00000 -0.08089 -0.07921 2.69951 D9 2.22078 0.00976 0.00000 -0.08494 -0.08661 2.13417 D10 -2.05107 0.00419 0.00000 -0.05926 -0.05939 -2.11046 D11 0.05355 0.00861 0.00000 -0.07614 -0.07691 -0.02337 D12 -0.34821 0.00453 0.00000 -0.07798 -0.07709 -0.42530 D13 1.82851 -0.00632 0.00000 0.12089 0.12216 1.95066 D14 -2.32422 -0.00591 0.00000 0.11975 0.12145 -2.20277 D15 -0.14187 -0.00445 0.00000 0.11848 0.11984 -0.02204 D16 0.21598 -0.00460 0.00000 0.13206 0.13159 0.34758 D17 -1.30242 -0.01106 0.00000 0.12198 0.12383 -1.17859 D18 -1.22002 -0.00264 0.00000 0.07052 0.07130 -1.14872 D19 0.91043 -0.00223 0.00000 0.06938 0.07060 0.98103 D20 3.09278 -0.00077 0.00000 0.06811 0.06898 -3.12142 D21 -2.83255 -0.00093 0.00000 0.08170 0.08074 -2.75181 D22 1.93224 -0.00738 0.00000 0.07162 0.07297 2.00521 D23 -0.00914 -0.00545 0.00000 0.09214 0.09151 0.08237 D24 1.99642 0.03776 0.00000 0.09490 0.09492 2.09135 D25 0.15782 0.00482 0.00000 -0.07233 -0.07029 0.08753 D26 -1.93911 -0.00885 0.00000 -0.06681 -0.06571 -2.00482 D27 1.59278 0.01100 0.00000 -0.03604 -0.03433 1.55845 D28 -0.50415 -0.00268 0.00000 -0.03053 -0.02975 -0.53390 D29 2.02938 0.00174 0.00000 0.04132 0.04066 2.07004 D30 -1.07818 -0.01372 0.00000 0.04242 0.04338 -1.03480 D31 -2.25573 0.00273 0.00000 0.02644 0.02619 -2.22954 D32 0.04138 0.00526 0.00000 0.06332 0.06406 0.10544 D33 -0.18977 0.00165 0.00000 0.07294 0.07322 -0.11654 D34 -0.07841 -0.00055 0.00000 -0.02244 -0.02196 -0.10037 D35 -0.54496 -0.00246 0.00000 -0.01386 -0.01284 -0.55781 D36 0.27955 -0.00116 0.00000 -0.00690 -0.00838 0.27117 D37 -2.21829 -0.00004 0.00000 -0.02297 -0.02273 -2.24102 D38 1.95600 0.00461 0.00000 -0.02650 -0.02640 1.92960 D39 -0.45189 -0.00138 0.00000 -0.02948 -0.02733 -0.47922 D40 -0.91845 -0.00329 0.00000 -0.02090 -0.01821 -0.93665 D41 -0.09394 -0.00199 0.00000 -0.01394 -0.01375 -0.10768 D42 -2.59177 -0.00087 0.00000 -0.03001 -0.02810 -2.61987 D43 1.58251 0.00378 0.00000 -0.03354 -0.03176 1.55075 D44 0.31862 0.00065 0.00000 -0.04382 -0.04422 0.27440 D45 -0.14793 -0.00125 0.00000 -0.03524 -0.03510 -0.18303 D46 0.67657 0.00004 0.00000 -0.02828 -0.03064 0.64594 D47 -1.82126 0.00116 0.00000 -0.04434 -0.04499 -1.86625 D48 2.35302 0.00581 0.00000 -0.04788 -0.04865 2.30437 D49 2.04614 -0.00589 0.00000 -0.03509 -0.03492 2.01122 D50 1.57959 -0.00779 0.00000 -0.02652 -0.02580 1.55379 D51 2.40410 -0.00650 0.00000 -0.01955 -0.02134 2.38276 D52 -0.09374 -0.00538 0.00000 -0.03562 -0.03569 -0.12943 D53 -2.20264 -0.00073 0.00000 -0.03916 -0.03935 -2.24199 D54 -2.18665 -0.00253 0.00000 -0.03588 -0.03541 -2.22206 D55 -2.65320 -0.00444 0.00000 -0.02730 -0.02629 -2.67950 D56 -1.82869 -0.00314 0.00000 -0.02033 -0.02183 -1.85053 D57 1.95666 -0.00202 0.00000 -0.03640 -0.03618 1.92048 D58 -0.15225 0.00263 0.00000 -0.03994 -0.03985 -0.19209 D59 2.86469 -0.01278 0.00000 0.01781 0.01775 2.88243 D60 2.80568 0.00060 0.00000 0.05319 0.05269 2.85836 D61 2.47766 -0.01688 0.00000 0.00768 0.00893 2.48660 D62 -1.34152 0.00064 0.00000 0.02603 0.02548 -1.31604 D63 0.73712 0.00596 0.00000 0.02697 0.02683 0.76394 D64 1.08532 0.00176 0.00000 0.01897 0.01795 1.10326 D65 1.41234 0.00498 0.00000 0.02920 0.02761 1.43996 D66 1.18207 -0.00060 0.00000 -0.00634 -0.00710 1.17497 D67 -1.10829 -0.00244 0.00000 0.02364 0.02342 -1.08487 D68 3.05127 -0.00282 0.00000 0.01366 0.01296 3.06423 D69 2.78421 0.00536 0.00000 -0.03924 -0.03924 2.74497 D70 -1.41674 0.00117 0.00000 -0.03828 -0.03828 -1.45502 D71 0.76495 0.00020 0.00000 -0.04338 -0.04338 0.72157 D72 3.12948 -0.00072 0.00000 0.07716 0.07648 -3.07722 D73 -1.08569 0.00050 0.00000 0.05841 0.05701 -1.02867 D74 1.04309 -0.00220 0.00000 0.06503 0.06413 1.10723 D75 0.45659 -0.00900 0.00000 -0.06882 -0.06921 0.38739 D76 2.48660 -0.00692 0.00000 -0.08603 -0.08655 2.40006 D77 -1.65900 -0.00864 0.00000 -0.06844 -0.06868 -1.72768 Item Value Threshold Converged? Maximum Force 0.102167 0.000450 NO RMS Force 0.012397 0.000300 NO Maximum Displacement 0.256717 0.001800 NO RMS Displacement 0.055284 0.001200 NO Predicted change in Energy= 1.299447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099854 1.265952 0.580110 2 1 0 -1.905589 1.002775 1.251945 3 6 0 -0.243362 0.310301 0.334508 4 1 0 -0.425712 -0.622002 0.850004 5 6 0 -1.217167 2.679048 0.151186 6 1 0 -2.177661 2.836987 -0.344633 7 1 0 -1.203804 3.298190 1.057329 8 6 0 0.981862 0.269927 -0.495568 9 1 0 1.807380 0.166138 0.216399 10 1 0 0.962491 -0.545199 -1.220747 11 6 0 0.438559 3.353874 -1.173227 12 6 0 1.362965 2.187324 -1.507097 13 1 0 0.974433 4.170561 -0.672342 14 1 0 2.406554 2.434491 -1.304091 15 8 0 0.003081 3.787377 -2.443183 16 8 0 1.213014 1.841991 -2.910419 17 6 0 1.177342 4.499926 -2.958403 18 1 0 1.115040 4.523705 -4.033900 19 1 0 1.177926 5.511836 -2.571397 20 1 0 2.057940 3.935389 -2.705419 21 6 0 -0.100613 1.393276 -3.311161 22 1 0 -0.035317 1.114997 -4.353503 23 1 0 -0.310474 0.530811 -2.713759 24 1 0 -0.821890 2.169166 -3.179634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081589 0.000000 3 C 1.306586 2.020942 0.000000 4 H 2.022790 2.234165 1.080822 0.000000 5 C 1.481411 2.120256 2.567657 3.465786 0.000000 6 H 2.117774 2.446920 3.253749 4.057226 1.092396 7 H 2.090104 2.408175 3.220620 4.002038 1.097548 8 C 2.546112 3.453728 1.480483 2.141813 3.325339 9 H 3.129518 3.944420 2.059193 2.451390 3.932792 10 H 3.282776 4.091004 2.145876 2.494197 4.126606 11 C 3.130547 4.111466 3.464335 4.544009 2.225060 12 C 3.357206 4.438346 3.081397 4.080147 3.106248 13 H 3.782599 4.693855 4.171136 5.219828 2.775954 14 H 4.148564 5.213224 3.770841 4.690842 3.912671 15 O 4.088318 5.005097 4.457169 5.520105 3.073784 16 O 4.226697 5.268324 3.872551 4.785129 3.997483 17 C 5.307097 6.281843 5.514945 6.580873 4.326524 18 H 6.066943 7.032874 6.219407 7.259803 5.133897 19 H 5.757414 6.667657 6.125383 7.204277 4.601481 20 H 5.281311 6.322223 5.261027 6.291213 4.523816 21 C 4.019537 4.922638 3.805800 4.634904 3.858464 22 H 5.049412 5.910293 4.761121 5.499642 4.912764 23 H 3.465995 4.300459 3.056969 3.747354 3.693903 24 H 3.876691 4.708903 4.017371 4.917882 3.392726 6 7 8 9 10 6 H 0.000000 7 H 1.768220 0.000000 8 C 4.073716 4.044626 0.000000 9 H 4.829984 4.425397 1.095057 0.000000 10 H 4.697586 4.965290 1.091188 1.812519 0.000000 11 C 2.792553 2.770530 3.203924 3.737164 3.934404 12 C 3.782780 3.794550 2.201100 2.693165 2.776519 13 H 3.438242 2.915049 3.904645 4.185579 4.747556 14 H 4.700807 4.399655 2.714552 2.795769 3.312222 15 O 3.172190 3.734897 4.138075 4.841719 4.602829 16 O 4.366916 4.868732 2.890730 3.597047 2.935375 17 C 4.566531 4.820801 4.898638 5.409070 5.340309 18 H 5.224711 5.727089 5.534633 6.126400 5.799215 19 H 4.834591 4.872425 5.641376 6.061726 6.209537 20 H 4.971933 5.020285 4.413275 4.775674 4.845609 21 C 3.898554 4.891772 3.218886 4.194042 3.042649 22 H 4.860651 5.950529 4.078291 5.017956 3.683210 23 H 3.797051 4.762093 2.580418 3.633747 2.237704 24 H 3.212683 4.401410 3.750312 4.739011 3.793288 11 12 13 14 15 11 C 0.000000 12 C 1.525397 0.000000 13 H 1.097736 2.186551 0.000000 14 H 2.176096 1.091504 2.337524 0.000000 15 O 1.410799 2.299067 2.055780 2.984043 0.000000 16 O 2.429693 1.452946 3.238541 2.087075 2.338114 17 C 2.246350 2.736581 2.318561 2.917830 1.466992 18 H 3.163793 3.450345 3.382980 3.672150 2.075817 19 H 2.675508 3.495620 2.333846 3.547625 2.090565 20 H 2.303945 2.230403 2.315749 2.082774 2.076805 21 C 2.950494 2.455040 3.978995 3.376143 2.548697 22 H 3.918072 3.347701 4.889480 4.123435 3.285181 23 H 3.302117 2.645839 4.366480 3.604636 3.282797 24 H 2.649139 2.751600 3.676802 3.743115 1.959986 16 17 18 19 20 16 O 0.000000 17 C 2.658608 0.000000 18 H 2.909193 1.077563 0.000000 19 H 3.685639 1.083391 1.766146 0.000000 20 H 2.266769 1.076176 1.732062 1.810406 0.000000 21 C 1.444838 3.377704 3.435077 4.375437 3.389485 22 H 2.041897 3.856759 3.611753 4.896944 3.879757 23 H 2.019625 4.245860 4.440504 5.200598 4.147362 24 H 2.078547 3.078687 3.166280 3.942419 3.411429 21 22 23 24 21 C 0.000000 22 H 1.080824 0.000000 23 H 1.069944 1.762313 0.000000 24 H 1.067495 1.762934 1.778425 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.450674 0.864517 0.315452 2 1 0 3.338634 1.339256 0.710398 3 6 0 2.617863 -0.354911 -0.122964 4 1 0 3.627161 -0.736861 -0.062894 5 6 0 1.291741 1.784787 0.382958 6 1 0 1.119049 2.087416 1.418295 7 1 0 1.554677 2.684463 -0.188058 8 6 0 1.681483 -1.319994 -0.742349 9 1 0 2.016271 -1.418689 -1.780293 10 1 0 1.673570 -2.279285 -0.222359 11 6 0 -0.576242 0.938093 -0.479965 12 6 0 -0.360936 -0.513790 -0.895315 13 1 0 -0.883991 1.564938 -1.326948 14 1 0 -0.677631 -0.685154 -1.925712 15 8 0 -1.635478 0.849185 0.447649 16 8 0 -1.113697 -1.383942 -0.008052 17 6 0 -2.800466 0.630042 -0.416553 18 1 0 -3.573375 0.159496 0.168545 19 1 0 -3.154241 1.584995 -0.786207 20 1 0 -2.525112 -0.063327 -1.192165 21 6 0 -0.733817 -1.342528 1.385337 22 1 0 -1.331573 -2.082731 1.898141 23 1 0 0.299064 -1.620037 1.415764 24 1 0 -0.910903 -0.373705 1.797122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545331 0.9753770 0.8005273 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 561.9863199132 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.988356837 A.U. after 12 cycles Convg = 0.7340D-08 -V/T = 2.0039 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 -0.008774067 0.000509476 0.003580027 2 1 -0.000313534 0.001182182 0.000527477 3 6 -0.000997612 -0.010429584 -0.003088646 4 1 -0.000509150 -0.001238653 -0.001545033 5 6 0.044428622 0.029067839 -0.033505169 6 1 0.013605461 0.004917310 -0.007814505 7 1 0.008548854 0.003949040 -0.014524156 8 6 0.019648082 0.069590969 -0.009365506 9 1 0.003786779 0.001185041 -0.015941249 10 1 0.005487165 0.014300779 -0.000876496 11 6 -0.053899529 -0.039777773 0.053617427 12 6 -0.016627783 -0.088642100 0.010840748 13 1 -0.013990959 -0.013730056 0.008566179 14 1 -0.008873108 -0.014824482 -0.001846274 15 8 -0.000833176 0.047241175 0.012855384 16 8 0.020588193 0.002951103 0.022589624 17 6 -0.010213355 0.004936048 -0.021838975 18 1 -0.004241779 0.000516766 -0.001007691 19 1 0.004142939 -0.002589796 0.001885696 20 1 0.002551305 0.012110960 -0.003216669 21 6 0.008155664 -0.010083988 -0.000248626 22 1 0.003134463 -0.000315346 0.000277157 23 1 -0.011558662 -0.007443971 0.000286805 24 1 -0.003244810 -0.003382940 -0.000207531 ------------------------------------------------------------------- Cartesian Forces: Max 0.088642100 RMS 0.020905770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.095872835 RMS 0.012220460 Search for a saddle point. Step number 8 out of a maximum of 144 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 --- -0.02285 -0.00995 -0.00706 -0.00505 -0.00406 Eigenvalues --- -0.00079 0.00051 0.00204 0.00315 0.00982 Eigenvalues --- 0.01087 0.01542 0.01920 0.02154 0.02743 Eigenvalues --- 0.02927 0.03813 0.04054 0.04707 0.04861 Eigenvalues --- 0.06242 0.06428 0.06963 0.07587 0.08996 Eigenvalues --- 0.09655 0.10015 0.10317 0.10698 0.11147 Eigenvalues --- 0.11751 0.11958 0.12348 0.13784 0.14137 Eigenvalues --- 0.14911 0.14981 0.15938 0.16919 0.17906 Eigenvalues --- 0.21602 0.22198 0.28340 0.29410 0.29843 Eigenvalues --- 0.30461 0.30771 0.31561 0.32686 0.34838 Eigenvalues --- 0.35517 0.36756 0.37914 0.38174 0.39422 Eigenvalues --- 0.39949 0.40047 0.40333 0.40525 0.41444 Eigenvalues --- 0.43127 0.45894 0.46791 0.51316 0.82763 Eigenvalues --- 2.44855 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R15 R17 1 0.33981 0.32565 0.28127 0.27606 0.27052 R9 R10 R11 D30 D10 1 0.26701 0.24901 0.23631 0.13029 0.12563 RFO step: Lambda0=6.737497897D-02 Lambda=-5.23427043D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.07465255 RMS(Int)= 0.00496222 Iteration 2 RMS(Cart)= 0.00508673 RMS(Int)= 0.00135187 Iteration 3 RMS(Cart)= 0.00003827 RMS(Int)= 0.00135157 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00135157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04391 0.00027 0.00000 -0.00315 -0.00315 2.04076 R2 2.46909 0.00695 0.00000 0.01016 0.01048 2.47957 R3 2.79946 0.00414 0.00000 0.01270 0.01239 2.81185 R4 2.04246 0.00042 0.00000 0.00339 0.00339 2.04584 R5 2.79771 0.00251 0.00000 0.00376 0.00440 2.80211 R6 2.06433 0.00337 0.00000 -0.00141 -0.00072 2.06361 R7 2.07406 0.00112 0.00000 0.00013 0.00092 2.07498 R8 4.20475 -0.02711 0.00000 0.11242 0.11116 4.31591 R9 5.24579 -0.01898 0.00000 0.09101 0.09085 5.33664 R10 5.27716 -0.02383 0.00000 0.07409 0.07450 5.35166 R11 5.23554 -0.01932 0.00000 0.07281 0.07229 5.30783 R12 2.06936 -0.00005 0.00000 -0.00010 0.00099 2.07034 R13 2.06205 0.00076 0.00000 0.00363 0.00575 2.06780 R14 4.15948 -0.01895 0.00000 0.06840 0.06537 4.22484 R15 5.12976 -0.01722 0.00000 0.06677 0.06592 5.19568 R16 4.87628 -0.00557 0.00000 0.04396 0.04366 4.91994 R17 5.08934 -0.02031 0.00000 0.04443 0.04610 5.13545 R18 5.24686 -0.01573 0.00000 0.06714 0.06545 5.31231 R19 2.88258 0.04132 0.00000 -0.01098 -0.01116 2.87143 R20 2.07442 -0.00025 0.00000 0.00138 0.00182 2.07624 R21 2.66602 0.03196 0.00000 0.00871 0.00871 2.67473 R22 2.06264 -0.00163 0.00000 0.00091 0.00217 2.06482 R23 2.74567 -0.01832 0.00000 -0.01628 -0.01546 2.73021 R24 2.77221 0.00955 0.00000 -0.00559 -0.00559 2.76662 R25 2.73035 0.00578 0.00000 -0.00185 -0.00018 2.73017 R26 2.03630 0.00126 0.00000 0.00180 0.00180 2.03810 R27 2.04731 -0.00174 0.00000 -0.00080 -0.00080 2.04651 R28 2.03368 -0.00502 0.00000 -0.00085 -0.00085 2.03283 R29 2.04246 0.00000 0.00000 -0.00047 -0.00047 2.04199 R30 2.02190 -0.00705 0.00000 0.00379 0.00608 2.02798 R31 2.01727 -0.00029 0.00000 0.00183 0.00183 2.01910 A1 2.01210 0.00144 0.00000 0.02408 0.02412 2.03623 A2 1.93153 -0.00093 0.00000 0.02786 0.02801 1.95954 A3 2.33945 -0.00059 0.00000 -0.05309 -0.05652 2.28293 A4 2.01602 0.00145 0.00000 -0.00533 -0.00474 2.01128 A5 2.30209 -0.00194 0.00000 0.03966 0.03720 2.33929 A6 1.96440 0.00036 0.00000 -0.03250 -0.03186 1.93254 A7 1.91660 -0.00241 0.00000 0.00323 0.00385 1.92045 A8 1.87349 -0.00470 0.00000 0.00869 0.00959 1.88308 A9 1.98527 0.00573 0.00000 0.02502 0.02210 2.00738 A10 2.13636 0.00260 0.00000 0.03877 0.03690 2.17327 A11 1.87955 -0.00164 0.00000 0.00125 0.00133 1.88088 A12 2.07354 0.00247 0.00000 -0.03945 -0.03933 2.03421 A13 1.50296 0.00238 0.00000 -0.01451 -0.01412 1.48884 A14 1.83582 0.00116 0.00000 0.00841 0.01029 1.84611 A15 1.95875 -0.00027 0.00000 -0.00860 -0.00819 1.95056 A16 1.95756 0.00099 0.00000 0.00563 0.00483 1.96240 A17 2.18903 0.00232 0.00000 0.03336 0.03174 2.22077 A18 1.63558 0.00364 0.00000 -0.07149 -0.07114 1.56444 A19 1.95483 -0.00115 0.00000 0.00548 0.00197 1.95680 A20 1.44403 -0.00247 0.00000 0.00356 0.00649 1.45052 A21 2.81156 -0.00458 0.00000 0.06194 0.05846 2.87001 A22 1.99000 -0.00057 0.00000 -0.03278 -0.03287 1.95713 A23 1.04182 -0.00626 0.00000 0.04785 0.04729 1.08911 A24 1.16320 0.00512 0.00000 0.00605 0.00774 1.17094 A25 1.49692 0.00404 0.00000 -0.00040 0.00111 1.49804 A26 1.92761 -0.00468 0.00000 -0.00454 -0.00537 1.92224 A27 1.98155 -0.01999 0.00000 0.00668 0.00613 1.98768 A28 0.64687 0.00309 0.00000 -0.00927 -0.00888 0.63799 A29 2.08419 -0.00155 0.00000 0.01865 0.01807 2.10226 A30 2.04840 0.00721 0.00000 -0.02888 -0.02927 2.01913 A31 1.60559 -0.02335 0.00000 0.01103 0.01110 1.61669 A32 2.11775 -0.00561 0.00000 -0.02207 -0.02416 2.09358 A33 1.50773 0.00276 0.00000 -0.00615 -0.00557 1.50216 A34 2.15067 -0.03190 0.00000 0.01813 0.01843 2.16910 A35 1.95303 -0.01036 0.00000 -0.00307 -0.00303 1.95000 A36 1.79777 0.04782 0.00000 0.00842 0.01001 1.80778 A37 1.91008 -0.01633 0.00000 0.00233 0.00152 1.91160 A38 2.04955 0.00044 0.00000 -0.01530 -0.01607 2.03348 A39 1.79153 -0.00386 0.00000 -0.01104 -0.01210 1.77943 A40 0.67486 0.00226 0.00000 -0.00587 -0.00606 0.66880 A41 2.13397 -0.00109 0.00000 -0.04430 -0.04438 2.08959 A42 1.46374 -0.00082 0.00000 0.01386 0.01563 1.47937 A43 2.04514 -0.00580 0.00000 0.01677 0.01348 2.05862 A44 2.26875 0.00297 0.00000 0.00842 0.00742 2.27617 A45 1.91939 -0.00051 0.00000 -0.03010 -0.02945 1.88994 A46 1.42105 -0.00560 0.00000 -0.00042 -0.00077 1.42028 A47 1.94499 -0.00250 0.00000 0.01349 0.01289 1.95789 A48 1.90776 0.01341 0.00000 0.00410 0.00607 1.91382 A49 1.90936 -0.00957 0.00000 0.00603 0.00544 1.91480 A50 1.79089 0.09587 0.00000 0.02719 0.02719 1.81807 A51 2.02143 0.00471 0.00000 -0.00989 -0.00865 2.01278 A52 1.89123 -0.00705 0.00000 -0.01223 -0.01224 1.87899 A53 1.90567 -0.00063 0.00000 0.01129 0.01129 1.91696 A54 1.89402 0.01762 0.00000 -0.00416 -0.00418 1.88984 A55 1.91341 0.00007 0.00000 -0.00204 -0.00202 1.91139 A56 1.86869 -0.00053 0.00000 0.00374 0.00371 1.87240 A57 1.98838 -0.00944 0.00000 0.00230 0.00229 1.99067 A58 1.86766 0.00024 0.00000 -0.00572 -0.00612 1.86154 A59 1.84814 0.00467 0.00000 0.03405 0.03338 1.88153 A60 1.93308 -0.00070 0.00000 -0.00530 -0.00482 1.92826 A61 1.92067 -0.00054 0.00000 0.01038 0.00963 1.93030 A62 1.92493 0.00092 0.00000 -0.01121 -0.01128 1.91365 A63 1.96553 -0.00427 0.00000 -0.01986 -0.01901 1.94653 A64 2.05244 -0.00983 0.00000 -0.04496 -0.04715 2.00529 D1 -0.02591 -0.00103 0.00000 0.01881 0.01995 -0.00596 D2 -3.12431 0.00305 0.00000 -0.03824 -0.03828 3.12059 D3 3.09831 -0.00733 0.00000 -0.07593 -0.07355 3.02476 D4 -0.00009 -0.00326 0.00000 -0.13299 -0.13178 -0.13187 D5 -1.02421 0.00338 0.00000 0.07371 0.07316 -0.95105 D6 1.01435 -0.00249 0.00000 0.08178 0.08229 1.09664 D7 3.10144 0.00179 0.00000 0.07811 0.07800 -3.10374 D8 2.69951 -0.00170 0.00000 0.08457 0.08584 2.78535 D9 2.13417 0.00945 0.00000 0.16525 0.16343 2.29759 D10 -2.11046 0.00358 0.00000 0.17332 0.17256 -1.93790 D11 -0.02337 0.00787 0.00000 0.16966 0.16826 0.14489 D12 -0.42530 0.00438 0.00000 0.17612 0.17610 -0.24920 D13 1.95066 -0.00551 0.00000 -0.01907 -0.01465 1.93601 D14 -2.20277 -0.00632 0.00000 -0.01183 -0.01030 -2.21307 D15 -0.02204 -0.00457 0.00000 -0.01317 -0.01225 -0.03428 D16 0.34758 -0.00392 0.00000 -0.03944 -0.04052 0.30706 D17 -1.17859 -0.01153 0.00000 0.01063 0.01115 -1.16744 D18 -1.14872 -0.00155 0.00000 -0.07528 -0.07141 -1.22013 D19 0.98103 -0.00236 0.00000 -0.06805 -0.06705 0.91398 D20 -3.12142 -0.00061 0.00000 -0.06939 -0.06900 3.09276 D21 -2.75181 0.00004 0.00000 -0.09566 -0.09727 -2.84908 D22 2.00521 -0.00757 0.00000 -0.04559 -0.04561 1.95960 D23 0.08237 -0.00506 0.00000 -0.06123 -0.06435 0.01802 D24 2.09135 0.03946 0.00000 -0.04956 -0.05155 2.03979 D25 0.08753 0.00507 0.00000 0.08362 0.08537 0.17290 D26 -2.00482 -0.00921 0.00000 0.09502 0.09507 -1.90975 D27 1.55845 0.01121 0.00000 -0.00063 0.00225 1.56070 D28 -0.53390 -0.00307 0.00000 0.01077 0.01196 -0.52195 D29 2.07004 0.00452 0.00000 -0.00928 -0.00959 2.06045 D30 -1.03480 -0.01392 0.00000 0.08577 0.09087 -0.94393 D31 -2.22954 0.00314 0.00000 0.01536 0.01284 -2.21670 D32 0.10544 0.00560 0.00000 -0.04628 -0.04598 0.05946 D33 -0.11654 0.00225 0.00000 -0.04593 -0.04639 -0.16294 D34 -0.10037 -0.00078 0.00000 -0.03562 -0.03601 -0.13638 D35 -0.55781 -0.00331 0.00000 -0.03166 -0.03073 -0.58854 D36 0.27117 -0.00071 0.00000 -0.06336 -0.06490 0.20627 D37 -2.24102 -0.00006 0.00000 -0.03778 -0.03783 -2.27885 D38 1.92960 0.00457 0.00000 -0.05678 -0.05741 1.87219 D39 -0.47922 -0.00172 0.00000 -0.02157 -0.02037 -0.49958 D40 -0.93665 -0.00425 0.00000 -0.01760 -0.01509 -0.95175 D41 -0.10768 -0.00165 0.00000 -0.04931 -0.04926 -0.15694 D42 -2.61987 -0.00100 0.00000 -0.02372 -0.02219 -2.64206 D43 1.55075 0.00363 0.00000 -0.04273 -0.04177 1.50898 D44 0.27440 0.00050 0.00000 -0.03101 -0.03136 0.24305 D45 -0.18303 -0.00202 0.00000 -0.02705 -0.02608 -0.20912 D46 0.64594 0.00058 0.00000 -0.05876 -0.06025 0.58569 D47 -1.86625 0.00122 0.00000 -0.03317 -0.03318 -1.89943 D48 2.30437 0.00585 0.00000 -0.05218 -0.05276 2.25161 D49 2.01122 -0.00593 0.00000 -0.05222 -0.05244 1.95878 D50 1.55379 -0.00846 0.00000 -0.04826 -0.04717 1.50662 D51 2.38276 -0.00585 0.00000 -0.07996 -0.08134 2.30142 D52 -0.12943 -0.00521 0.00000 -0.05438 -0.05427 -0.18369 D53 -2.24199 -0.00058 0.00000 -0.07338 -0.07385 -2.31584 D54 -2.22206 -0.00258 0.00000 -0.04610 -0.04634 -2.26840 D55 -2.67950 -0.00511 0.00000 -0.04213 -0.04107 -2.72056 D56 -1.85053 -0.00251 0.00000 -0.07384 -0.07523 -1.92576 D57 1.92048 -0.00186 0.00000 -0.04825 -0.04816 1.87231 D58 -0.19209 0.00276 0.00000 -0.06726 -0.06775 -0.25984 D59 2.88243 -0.01410 0.00000 0.03690 0.03675 2.91918 D60 2.85836 0.00005 0.00000 0.01603 0.01567 2.87403 D61 2.48660 -0.01658 0.00000 0.04425 0.04484 2.53144 D62 -1.31604 0.00020 0.00000 0.04015 0.03983 -1.27621 D63 0.76394 0.00618 0.00000 0.04217 0.04241 0.80635 D64 1.10326 0.00141 0.00000 -0.00101 -0.00237 1.10089 D65 1.43996 0.00505 0.00000 -0.02775 -0.02999 1.40996 D66 1.17497 -0.00129 0.00000 0.03062 0.02872 1.20369 D67 -1.08487 -0.00386 0.00000 0.02142 0.02049 -1.06439 D68 3.06423 -0.00323 0.00000 -0.00172 -0.00308 3.06115 D69 2.74497 0.00540 0.00000 0.14574 0.14578 2.89075 D70 -1.45502 0.00100 0.00000 0.14263 0.14260 -1.31242 D71 0.72157 0.00042 0.00000 0.15007 0.15005 0.87162 D72 -3.07722 -0.00169 0.00000 -0.09140 -0.09196 3.11400 D73 -1.02867 0.00010 0.00000 -0.06545 -0.06703 -1.09570 D74 1.10723 -0.00256 0.00000 -0.07121 -0.07192 1.03531 D75 0.38739 -0.00877 0.00000 0.05796 0.05836 0.44574 D76 2.40006 -0.00624 0.00000 0.07466 0.07468 2.47474 D77 -1.72768 -0.00849 0.00000 0.05365 0.05374 -1.67394 Item Value Threshold Converged? Maximum Force 0.095873 0.000450 NO RMS Force 0.012220 0.000300 NO Maximum Displacement 0.384665 0.001800 NO RMS Displacement 0.075012 0.001200 NO Predicted change in Energy= 6.674227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185907 1.211281 0.516289 2 1 0 -2.029393 0.910382 1.119796 3 6 0 -0.253750 0.309829 0.315886 4 1 0 -0.429549 -0.648691 0.787465 5 6 0 -1.238153 2.653279 0.153034 6 1 0 -2.190194 2.883138 -0.329957 7 1 0 -1.183809 3.237206 1.081341 8 6 0 1.019042 0.294895 -0.444714 9 1 0 1.814882 0.255310 0.307192 10 1 0 1.066455 -0.549046 -1.139596 11 6 0 0.463230 3.373157 -1.189793 12 6 0 1.390005 2.216676 -1.525201 13 1 0 0.992916 4.179585 -0.664198 14 1 0 2.439833 2.466253 -1.353541 15 8 0 0.036321 3.835354 -2.457664 16 8 0 1.200983 1.826439 -2.903363 17 6 0 1.210250 4.518680 -3.003877 18 1 0 1.039317 4.670787 -4.057843 19 1 0 1.337603 5.477113 -2.516019 20 1 0 2.057242 3.862340 -2.908975 21 6 0 -0.127800 1.369786 -3.239643 22 1 0 -0.119630 1.144188 -4.296374 23 1 0 -0.325479 0.484540 -2.666116 24 1 0 -0.847271 2.134358 -3.041132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079921 0.000000 3 C 1.312133 2.039569 0.000000 4 H 2.026107 2.258462 1.082613 0.000000 5 C 1.487966 2.144384 2.547023 3.458229 0.000000 6 H 2.125989 2.453448 3.284638 4.101502 1.092015 7 H 2.103250 2.476005 3.165512 3.969316 1.098033 8 C 2.573925 3.481303 1.482814 2.122978 3.318766 9 H 3.156317 3.983452 2.069369 2.466850 3.885234 10 H 3.303610 4.101104 2.144536 2.441622 4.151746 11 C 3.209997 4.196741 3.487852 4.569668 2.283881 12 C 3.437125 4.516049 3.118910 4.107253 3.148700 13 H 3.866737 4.796319 4.182076 5.238605 2.824030 14 H 4.268162 5.339673 3.833085 4.745538 3.978985 15 O 4.150180 5.061705 4.495114 5.554687 3.136452 16 O 4.215410 5.240258 3.844466 4.733615 3.996825 17 C 5.391848 6.365516 5.556848 6.615508 4.409137 18 H 6.151625 7.096871 6.310268 7.343801 5.195064 19 H 5.810363 6.738757 6.103517 7.180620 4.661802 20 H 5.410967 6.453343 5.325481 6.340126 4.658042 21 C 3.905347 4.778265 3.712298 4.514742 3.793480 22 H 4.929825 5.747761 4.689039 5.399619 4.829667 23 H 3.375824 4.173463 2.987976 3.636242 3.672058 24 H 3.690797 4.495426 3.866619 4.751632 3.259565 6 7 8 9 10 6 H 0.000000 7 H 1.769162 0.000000 8 C 4.124483 3.979773 0.000000 9 H 4.832398 4.299205 1.095578 0.000000 10 H 4.800121 4.932743 1.094232 1.816680 0.000000 11 C 2.831977 2.808785 3.215551 3.713341 3.968637 12 C 3.832833 3.802639 2.235690 2.717562 2.811155 13 H 3.453213 2.945016 3.890973 4.125429 4.753037 14 H 4.760112 4.433260 2.749438 2.834937 3.320236 15 O 3.223542 3.790918 4.189577 4.860496 4.692700 16 O 4.386241 4.853387 2.902358 3.626704 2.961740 17 C 4.624702 4.905375 4.942291 5.431859 5.401673 18 H 5.246195 5.780022 5.674816 6.257114 5.980264 19 H 4.894173 4.931095 5.589917 5.955296 6.187298 20 H 5.064670 5.178593 4.458374 4.838712 4.855171 21 C 3.874271 4.824242 3.206597 4.194772 3.085184 22 H 4.800380 5.867966 4.105260 5.072008 3.773472 23 H 3.832502 4.728354 2.603521 3.670729 2.309987 24 H 3.116823 4.280691 3.688920 4.672168 3.805107 11 12 13 14 15 11 C 0.000000 12 C 1.519493 0.000000 13 H 1.098701 2.179912 0.000000 14 H 2.180882 1.092654 2.346118 0.000000 15 O 1.415405 2.306960 2.061574 2.978320 0.000000 16 O 2.423415 1.444765 3.254911 2.084721 2.364492 17 C 2.271819 2.741900 2.374093 2.906534 1.464033 18 H 3.200223 3.543997 3.429323 3.759610 2.065072 19 H 2.636292 3.408066 2.287275 3.410505 2.095737 20 H 2.394945 2.251276 2.504487 2.124808 2.070877 21 C 2.926550 2.441366 3.972894 3.369326 2.591804 22 H 3.867670 3.332961 4.862519 4.118128 3.263058 23 H 3.338517 2.691629 4.404452 3.646503 3.376730 24 H 2.584471 2.703743 3.635802 3.709874 2.003636 16 17 18 19 20 16 O 0.000000 17 C 2.694133 0.000000 18 H 3.073967 1.078517 0.000000 19 H 3.673707 1.082968 1.765322 0.000000 20 H 2.208643 1.075725 1.734836 1.811019 0.000000 21 C 1.444742 3.429504 3.595583 4.420540 3.331152 22 H 2.037146 3.850497 3.719805 4.905857 3.748599 23 H 2.046232 4.329761 4.617817 5.264424 4.140757 24 H 2.075846 3.149567 3.320600 4.027832 3.382245 21 22 23 24 21 C 0.000000 22 H 1.080575 0.000000 23 H 1.073159 1.770664 0.000000 24 H 1.068463 1.756568 1.770537 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.465603 0.870036 0.357492 2 1 0 3.342521 1.323013 0.795734 3 6 0 2.613137 -0.332803 -0.145602 4 1 0 3.611546 -0.744823 -0.071637 5 6 0 1.305308 1.801077 0.327122 6 1 0 1.109280 2.187354 1.329549 7 1 0 1.572205 2.651945 -0.313555 8 6 0 1.695031 -1.296113 -0.799704 9 1 0 2.007615 -1.340114 -1.848821 10 1 0 1.727704 -2.278344 -0.318560 11 6 0 -0.624219 0.912468 -0.511576 12 6 0 -0.407787 -0.542533 -0.892349 13 1 0 -0.929501 1.518026 -1.376011 14 1 0 -0.767486 -0.763021 -1.900265 15 8 0 -1.684008 0.856752 0.424968 16 8 0 -1.074797 -1.398769 0.061225 17 6 0 -2.865632 0.563223 -0.388049 18 1 0 -3.654984 0.257699 0.280365 19 1 0 -3.171183 1.451807 -0.926451 20 1 0 -2.639642 -0.276879 -1.020775 21 6 0 -0.613844 -1.281310 1.425412 22 1 0 -1.219175 -1.954004 2.015921 23 1 0 0.416581 -1.580089 1.450462 24 1 0 -0.740620 -0.280707 1.778025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9587418 0.9562969 0.7953373 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 559.8300692496 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.979785274 A.U. after 14 cycles Convg = 0.6086D-08 -V/T = 2.0041 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 0.009127650 0.005939627 -0.000139563 2 1 -0.000654412 0.000871532 -0.000693516 3 6 -0.007907764 -0.016879979 -0.002708588 4 1 -0.002278688 -0.000828986 -0.001703481 5 6 0.035021203 0.027821054 -0.031202783 6 1 0.013414851 0.004945621 -0.006972036 7 1 0.009071463 0.002932925 -0.014522484 8 6 0.018794330 0.071778099 -0.009266023 9 1 0.003370784 0.000537016 -0.015410866 10 1 0.004511995 0.015874906 0.000291478 11 6 -0.045735837 -0.035072729 0.047598112 12 6 -0.017077151 -0.088072670 0.015212908 13 1 -0.014571074 -0.013559110 0.007163442 14 1 -0.010151155 -0.014228774 -0.000844579 15 8 -0.003486769 0.039534084 0.013895803 16 8 0.017539368 0.001042999 0.021053817 17 6 -0.009938890 0.003137345 -0.019174758 18 1 -0.003784907 0.001208524 -0.000119259 19 1 0.003488023 -0.002337364 0.001232202 20 1 0.003068018 0.010965887 -0.001889682 21 6 0.004721008 -0.006397670 -0.001616172 22 1 0.002624417 -0.001325704 0.000441634 23 1 -0.006058344 -0.005503247 -0.000189563 24 1 -0.003108116 -0.002383384 -0.000436043 ------------------------------------------------------------------- Cartesian Forces: Max 0.088072670 RMS 0.019744359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079951182 RMS 0.010850759 Search for a saddle point. Step number 9 out of a maximum of 144 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 --- -0.01927 -0.00904 -0.00576 -0.00380 -0.00281 Eigenvalues --- -0.00082 0.00073 0.00235 0.00580 0.01013 Eigenvalues --- 0.01128 0.01565 0.01926 0.02146 0.02749 Eigenvalues --- 0.02924 0.03676 0.04042 0.04727 0.04860 Eigenvalues --- 0.06254 0.06411 0.06938 0.07547 0.08934 Eigenvalues --- 0.09603 0.09968 0.10314 0.10693 0.11143 Eigenvalues --- 0.11747 0.11948 0.12351 0.13777 0.14126 Eigenvalues --- 0.14858 0.15027 0.15934 0.16943 0.17900 Eigenvalues --- 0.21580 0.22189 0.28282 0.29360 0.29781 Eigenvalues --- 0.30443 0.30738 0.31532 0.32631 0.34838 Eigenvalues --- 0.35507 0.36728 0.37908 0.38158 0.39419 Eigenvalues --- 0.39947 0.40045 0.40331 0.40525 0.41428 Eigenvalues --- 0.43120 0.45871 0.46724 0.51256 0.82520 Eigenvalues --- 2.44835 Eigenvectors required to have negative eigenvalues: R8 R14 R17 R18 R15 1 -0.35733 -0.35227 -0.31649 -0.29416 -0.29270 R9 R10 R11 D30 A50 1 -0.28908 -0.28673 -0.26329 -0.15423 0.10975 RFO step: Lambda0=6.625408643D-02 Lambda=-4.24931772D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.05727462 RMS(Int)= 0.00352285 Iteration 2 RMS(Cart)= 0.00350975 RMS(Int)= 0.00123685 Iteration 3 RMS(Cart)= 0.00003204 RMS(Int)= 0.00123656 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00123656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04076 -0.00012 0.00000 0.00239 0.00239 2.04314 R2 2.47957 0.00118 0.00000 -0.00200 -0.00178 2.47780 R3 2.81185 0.00110 0.00000 -0.00394 -0.00389 2.80796 R4 2.04584 0.00036 0.00000 -0.00049 -0.00049 2.04535 R5 2.80211 0.00096 0.00000 0.00723 0.00744 2.80955 R6 2.06361 0.00287 0.00000 -0.00057 0.00008 2.06368 R7 2.07498 0.00062 0.00000 0.00141 0.00189 2.07687 R8 4.31591 -0.02765 0.00000 0.07565 0.07548 4.39139 R9 5.33664 -0.01950 0.00000 0.07016 0.06987 5.40652 R10 5.35166 -0.02283 0.00000 0.07476 0.07471 5.42637 R11 5.30783 -0.01892 0.00000 0.06157 0.06142 5.36925 R12 2.07034 -0.00055 0.00000 0.00103 0.00149 2.07183 R13 2.06780 -0.00062 0.00000 0.00234 0.00398 2.07178 R14 4.22484 -0.01941 0.00000 0.10760 0.10470 4.32954 R15 5.19568 -0.01797 0.00000 0.09161 0.09045 5.28613 R16 4.91994 -0.00462 0.00000 0.01125 0.01123 4.93117 R17 5.13545 -0.01973 0.00000 0.11191 0.11437 5.24982 R18 5.31231 -0.01695 0.00000 0.10049 0.09877 5.41108 R19 2.87143 0.03508 0.00000 -0.01317 -0.01331 2.85812 R20 2.07624 -0.00019 0.00000 0.00081 0.00116 2.07740 R21 2.67473 0.02578 0.00000 -0.00381 -0.00381 2.67092 R22 2.06482 -0.00177 0.00000 0.00400 0.00514 2.06996 R23 2.73021 -0.01642 0.00000 -0.01820 -0.01774 2.71247 R24 2.76662 0.00775 0.00000 -0.00281 -0.00281 2.76381 R25 2.73017 0.00412 0.00000 0.01057 0.01168 2.74185 R26 2.03810 0.00089 0.00000 0.00106 0.00106 2.03916 R27 2.04651 -0.00110 0.00000 -0.00065 -0.00065 2.04586 R28 2.03283 -0.00444 0.00000 0.00031 0.00031 2.03313 R29 2.04199 -0.00014 0.00000 -0.00071 -0.00071 2.04128 R30 2.02798 -0.00777 0.00000 0.00801 0.00976 2.03774 R31 2.01910 0.00031 0.00000 0.00065 0.00065 2.01975 A1 2.03623 -0.00200 0.00000 -0.01438 -0.01377 2.02245 A2 1.95954 -0.00393 0.00000 -0.01784 -0.01719 1.94235 A3 2.28293 0.00553 0.00000 0.03299 0.03170 2.31462 A4 2.01128 0.00223 0.00000 -0.00365 -0.00327 2.00801 A5 2.33929 -0.00640 0.00000 -0.01244 -0.01389 2.32540 A6 1.93254 0.00421 0.00000 0.01656 0.01692 1.94945 A7 1.92045 -0.00105 0.00000 0.01402 0.01457 1.93503 A8 1.88308 -0.00495 0.00000 0.00219 0.00228 1.88536 A9 2.00738 0.00238 0.00000 -0.01891 -0.01945 1.98793 A10 2.17327 0.00013 0.00000 -0.00266 -0.00379 2.16948 A11 1.88088 -0.00112 0.00000 0.00647 0.00656 1.88744 A12 2.03421 0.00299 0.00000 -0.01804 -0.01793 2.01628 A13 1.48884 0.00298 0.00000 -0.00032 -0.00007 1.48877 A14 1.84611 -0.00066 0.00000 -0.02579 -0.02327 1.82284 A15 1.95056 -0.00104 0.00000 0.00718 0.00736 1.95792 A16 1.96240 0.00132 0.00000 -0.00432 -0.00503 1.95737 A17 2.22077 0.00266 0.00000 0.01220 0.01083 2.23160 A18 1.56444 0.00293 0.00000 -0.03020 -0.02962 1.53482 A19 1.95680 0.00029 0.00000 0.01577 0.01112 1.96793 A20 1.45052 -0.00138 0.00000 0.02529 0.02819 1.47872 A21 2.87001 -0.00169 0.00000 0.04956 0.04330 2.91331 A22 1.95713 -0.00027 0.00000 -0.02705 -0.02660 1.93053 A23 1.08911 -0.00456 0.00000 0.04720 0.04481 1.13391 A24 1.17094 0.00351 0.00000 -0.02012 -0.01855 1.15240 A25 1.49804 0.00278 0.00000 -0.02841 -0.02684 1.47120 A26 1.92224 -0.00491 0.00000 0.00744 0.00720 1.92944 A27 1.98768 -0.01910 0.00000 -0.03833 -0.03792 1.94976 A28 0.63799 0.00288 0.00000 -0.00678 -0.00649 0.63150 A29 2.10226 -0.00200 0.00000 0.02354 0.02275 2.12501 A30 2.01913 0.00636 0.00000 -0.02117 -0.02102 1.99811 A31 1.61669 -0.02264 0.00000 -0.03042 -0.02991 1.58678 A32 2.09358 -0.00635 0.00000 -0.01633 -0.01637 2.07721 A33 1.50216 0.00284 0.00000 0.00381 0.00401 1.50617 A34 2.16910 -0.02899 0.00000 -0.01872 -0.01901 2.15009 A35 1.95000 -0.00862 0.00000 -0.00545 -0.00527 1.94473 A36 1.80778 0.04398 0.00000 0.02327 0.02318 1.83096 A37 1.91160 -0.01515 0.00000 0.01369 0.01356 1.92516 A38 2.03348 0.00108 0.00000 -0.01326 -0.01384 2.01963 A39 1.77943 -0.00295 0.00000 0.00363 0.00302 1.78245 A40 0.66880 0.00229 0.00000 -0.00976 -0.01030 0.65849 A41 2.08959 -0.00124 0.00000 -0.05056 -0.04882 2.04077 A42 1.47937 -0.00038 0.00000 0.01561 0.01664 1.49602 A43 2.05862 -0.00363 0.00000 0.02163 0.01804 2.07666 A44 2.27617 0.00321 0.00000 0.00634 0.00486 2.28103 A45 1.88994 -0.00047 0.00000 -0.03132 -0.03027 1.85967 A46 1.42028 -0.00455 0.00000 0.01622 0.01543 1.43570 A47 1.95789 -0.00277 0.00000 0.00622 0.00564 1.96353 A48 1.91382 0.01098 0.00000 0.01618 0.01769 1.93151 A49 1.91480 -0.00790 0.00000 -0.00735 -0.00772 1.90708 A50 1.81807 0.07995 0.00000 0.00977 0.00977 1.82784 A51 2.01278 0.00500 0.00000 0.00127 0.00232 2.01510 A52 1.87899 -0.00600 0.00000 -0.00405 -0.00405 1.87494 A53 1.91696 -0.00100 0.00000 0.00623 0.00623 1.92320 A54 1.88984 0.01604 0.00000 -0.00908 -0.00908 1.88076 A55 1.91139 -0.00020 0.00000 -0.00320 -0.00319 1.90820 A56 1.87240 -0.00030 0.00000 0.00828 0.00827 1.88067 A57 1.99067 -0.00843 0.00000 0.00144 0.00145 1.99211 A58 1.86154 0.00124 0.00000 -0.00155 -0.00195 1.85959 A59 1.88153 0.00176 0.00000 -0.02040 -0.02022 1.86131 A60 1.92826 -0.00001 0.00000 0.01174 0.01192 1.94018 A61 1.93030 -0.00097 0.00000 -0.00033 -0.00039 1.92991 A62 1.91365 0.00092 0.00000 0.00899 0.00896 1.92261 A63 1.94653 -0.00276 0.00000 0.00109 0.00099 1.94752 A64 2.00529 -0.00650 0.00000 0.03273 0.03108 2.03637 D1 -0.00596 -0.00081 0.00000 -0.01506 -0.01460 -0.02056 D2 3.12059 0.00327 0.00000 0.03050 0.03050 -3.13210 D3 3.02476 -0.00617 0.00000 -0.00719 -0.00657 3.01819 D4 -0.13187 -0.00209 0.00000 0.03836 0.03852 -0.09335 D5 -0.95105 0.00379 0.00000 0.06246 0.06212 -0.88893 D6 1.09664 -0.00098 0.00000 0.07922 0.07960 1.17624 D7 -3.10374 0.00197 0.00000 0.06136 0.06148 -3.04226 D8 2.78535 -0.00074 0.00000 0.07934 0.07962 2.86497 D9 2.29759 0.00890 0.00000 0.05486 0.05437 2.35196 D10 -1.93790 0.00413 0.00000 0.07162 0.07185 -1.86606 D11 0.14489 0.00708 0.00000 0.05376 0.05373 0.19862 D12 -0.24920 0.00437 0.00000 0.07173 0.07187 -0.17733 D13 1.93601 -0.00595 0.00000 -0.11151 -0.10713 1.82888 D14 -2.21307 -0.00663 0.00000 -0.10475 -0.10439 -2.31746 D15 -0.03428 -0.00510 0.00000 -0.10358 -0.10383 -0.13812 D16 0.30706 -0.00451 0.00000 -0.12827 -0.12899 0.17807 D17 -1.16744 -0.01004 0.00000 -0.06845 -0.07066 -1.23811 D18 -1.22013 -0.00201 0.00000 -0.06757 -0.06327 -1.28340 D19 0.91398 -0.00269 0.00000 -0.06081 -0.06054 0.85344 D20 3.09276 -0.00116 0.00000 -0.05964 -0.05998 3.03278 D21 -2.84908 -0.00057 0.00000 -0.08433 -0.08513 -2.93421 D22 1.95960 -0.00610 0.00000 -0.02451 -0.02681 1.93279 D23 0.01802 -0.00430 0.00000 -0.04983 -0.04932 -0.03130 D24 2.03979 0.03587 0.00000 -0.03940 -0.03916 2.00063 D25 0.17290 0.00507 0.00000 0.06996 0.07033 0.24323 D26 -1.90975 -0.00701 0.00000 0.05443 0.05375 -1.85600 D27 1.56070 0.00965 0.00000 0.02606 0.02793 1.58863 D28 -0.52195 -0.00243 0.00000 0.01052 0.01135 -0.51060 D29 2.06045 0.00395 0.00000 -0.01470 -0.01588 2.04457 D30 -0.94393 -0.01169 0.00000 0.16671 0.17151 -0.77242 D31 -2.21670 0.00218 0.00000 -0.00070 -0.00248 -2.21918 D32 0.05946 0.00456 0.00000 -0.02809 -0.02893 0.03053 D33 -0.16294 0.00173 0.00000 -0.03168 -0.03306 -0.19599 D34 -0.13638 -0.00107 0.00000 -0.00360 -0.00342 -0.13979 D35 -0.58854 -0.00328 0.00000 0.00973 0.01149 -0.57704 D36 0.20627 -0.00117 0.00000 -0.03530 -0.03552 0.17074 D37 -2.27885 -0.00049 0.00000 0.01062 0.01101 -2.26784 D38 1.87219 0.00371 0.00000 0.00435 0.00429 1.87648 D39 -0.49958 -0.00141 0.00000 0.01097 0.01145 -0.48814 D40 -0.95175 -0.00362 0.00000 0.02431 0.02636 -0.92539 D41 -0.15694 -0.00151 0.00000 -0.02073 -0.02066 -0.17760 D42 -2.64206 -0.00083 0.00000 0.02519 0.02587 -2.61618 D43 1.50898 0.00337 0.00000 0.01892 0.01916 1.52814 D44 0.24305 0.00003 0.00000 0.00401 0.00330 0.24635 D45 -0.20912 -0.00218 0.00000 0.01734 0.01821 -0.19090 D46 0.58569 -0.00007 0.00000 -0.02769 -0.02880 0.55689 D47 -1.89943 0.00061 0.00000 0.01823 0.01773 -1.88170 D48 2.25161 0.00481 0.00000 0.01196 0.01101 2.26262 D49 1.95878 -0.00503 0.00000 -0.00266 -0.00288 1.95590 D50 1.50662 -0.00724 0.00000 0.01067 0.01203 1.51865 D51 2.30142 -0.00513 0.00000 -0.03436 -0.03499 2.26644 D52 -0.18369 -0.00445 0.00000 0.01155 0.01154 -0.17215 D53 -2.31584 -0.00025 0.00000 0.00529 0.00483 -2.31101 D54 -2.26840 -0.00165 0.00000 0.02431 0.02421 -2.24419 D55 -2.72056 -0.00386 0.00000 0.03764 0.03912 -2.68144 D56 -1.92576 -0.00176 0.00000 -0.00740 -0.00790 -1.93365 D57 1.87231 -0.00107 0.00000 0.03852 0.03863 1.91095 D58 -0.25984 0.00313 0.00000 0.03226 0.03192 -0.22792 D59 2.91918 -0.01327 0.00000 -0.01015 -0.01005 2.90913 D60 2.87403 -0.00077 0.00000 -0.02629 -0.02588 2.84815 D61 2.53144 -0.01538 0.00000 0.01288 0.01278 2.54422 D62 -1.27621 -0.00092 0.00000 -0.00635 -0.00695 -1.28316 D63 0.80635 0.00570 0.00000 0.00645 0.00664 0.81299 D64 1.10089 0.00240 0.00000 -0.00510 -0.00593 1.09496 D65 1.40996 0.00513 0.00000 -0.03670 -0.03704 1.37292 D66 1.20369 0.00037 0.00000 0.01422 0.01263 1.21632 D67 -1.06439 -0.00263 0.00000 0.00032 -0.00030 -1.06468 D68 3.06115 -0.00121 0.00000 -0.01338 -0.01408 3.04707 D69 2.89075 0.00523 0.00000 0.10568 0.10569 2.99644 D70 -1.31242 0.00087 0.00000 0.10296 0.10296 -1.20945 D71 0.87162 0.00049 0.00000 0.10274 0.10272 0.97435 D72 3.11400 -0.00032 0.00000 -0.00062 -0.00049 3.11351 D73 -1.09570 0.00013 0.00000 -0.01241 -0.01221 -1.10790 D74 1.03531 -0.00215 0.00000 -0.01696 -0.01678 1.01853 D75 0.44574 -0.00788 0.00000 0.02272 0.02329 0.46903 D76 2.47474 -0.00590 0.00000 0.00891 0.00928 2.48402 D77 -1.67394 -0.00732 0.00000 0.02093 0.02119 -1.65275 Item Value Threshold Converged? Maximum Force 0.079951 0.000450 NO RMS Force 0.010851 0.000300 NO Maximum Displacement 0.315579 0.001800 NO RMS Displacement 0.058702 0.001200 NO Predicted change in Energy= 8.136078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200347 1.213220 0.486024 2 1 0 -2.074606 0.911273 1.045898 3 6 0 -0.298396 0.282498 0.287356 4 1 0 -0.527888 -0.679432 0.727257 5 6 0 -1.226725 2.668691 0.187986 6 1 0 -2.179839 2.956726 -0.260559 7 1 0 -1.116965 3.212145 1.136922 8 6 0 1.018850 0.271416 -0.401966 9 1 0 1.753356 0.267494 0.411976 10 1 0 1.126761 -0.587542 -1.074649 11 6 0 0.503833 3.378888 -1.190762 12 6 0 1.418993 2.224015 -1.531727 13 1 0 1.046017 4.180417 -0.669151 14 1 0 2.474472 2.460264 -1.358526 15 8 0 0.023298 3.842076 -2.436640 16 8 0 1.241414 1.823377 -2.898570 17 6 0 1.160277 4.538090 -3.038210 18 1 0 0.889047 4.782592 -4.053620 19 1 0 1.370659 5.450014 -2.493958 20 1 0 1.984859 3.848037 -3.075972 21 6 0 -0.089490 1.360951 -3.245038 22 1 0 -0.069144 1.127149 -4.299435 23 1 0 -0.268574 0.471084 -2.662932 24 1 0 -0.822719 2.113400 -3.048707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081185 0.000000 3 C 1.311193 2.031173 0.000000 4 H 2.022999 2.241475 1.082353 0.000000 5 C 1.485906 2.131533 2.562340 3.462530 0.000000 6 H 2.134621 2.429359 3.315348 4.114167 1.092055 7 H 2.103883 2.493867 3.158267 3.957172 1.099031 8 C 2.569116 3.474939 1.486751 2.138143 3.337301 9 H 3.102296 3.933141 2.055588 2.490008 3.833640 10 H 3.330746 4.122125 2.154786 2.448095 4.211436 11 C 3.225826 4.211902 3.523640 4.605779 2.323823 12 C 3.457451 4.535711 3.166699 4.162134 3.186687 13 H 3.896773 4.833941 4.232744 5.295778 2.861006 14 H 4.296717 5.373522 3.891066 4.818957 4.016715 15 O 4.117057 5.011874 4.493800 5.545997 3.134973 16 O 4.217815 5.233235 3.859462 4.747747 4.041422 17 C 5.389576 6.348087 5.594389 6.652156 4.427276 18 H 6.141201 7.055171 6.364349 7.395822 5.190018 19 H 5.782801 6.708249 6.101203 7.179889 4.655640 20 H 5.456703 6.487962 5.407245 6.424673 4.728483 21 C 3.895721 4.749213 3.699258 4.487146 3.845665 22 H 4.918093 5.713236 4.669544 5.361139 4.883983 23 H 3.366732 4.148607 2.956460 3.589472 3.724951 24 H 3.667049 4.447260 3.841411 4.705820 3.308739 6 7 8 9 10 6 H 0.000000 7 H 1.774231 0.000000 8 C 4.178816 3.946868 0.000000 9 H 4.811891 4.175555 1.096365 0.000000 10 H 4.915098 4.935886 1.096337 1.825859 0.000000 11 C 2.871514 2.841285 3.247125 3.716295 4.016726 12 C 3.886428 3.811715 2.291095 2.778085 2.863420 13 H 3.474264 2.979588 3.918215 4.120696 4.785852 14 H 4.807767 4.437455 2.797302 2.909112 3.344553 15 O 3.220713 3.803599 4.228550 4.887264 4.763839 16 O 4.466381 4.876046 2.948075 3.693585 3.025287 17 C 4.623033 4.937174 5.017399 5.522094 5.488971 18 H 5.209526 5.782051 5.805354 6.408954 6.145658 19 H 4.879610 4.937572 5.596255 5.953942 6.206932 20 H 5.105457 5.270118 4.568993 5.003966 4.941254 21 C 3.977835 4.866641 3.240148 4.238571 3.160139 22 H 4.910693 5.916005 4.135973 5.124247 3.843124 23 H 3.950032 4.761520 2.609463 3.685744 2.364380 24 H 3.213526 4.337432 3.713425 4.692533 3.872011 11 12 13 14 15 11 C 0.000000 12 C 1.512451 0.000000 13 H 1.099313 2.170405 0.000000 14 H 2.180696 1.095376 2.339796 0.000000 15 O 1.413390 2.320550 2.069890 3.013302 0.000000 16 O 2.424923 1.435376 3.250250 2.073112 2.402568 17 C 2.277660 2.773332 2.398630 2.977551 1.462546 18 H 3.211656 3.631405 3.441204 3.894908 2.061241 19 H 2.596011 3.366793 2.246595 3.383225 2.098602 20 H 2.442858 2.311351 2.604743 2.261693 2.063128 21 C 2.940094 2.440457 3.984213 3.367687 2.611936 22 H 3.881041 3.328343 4.872883 4.110489 3.293839 23 H 3.349511 2.683333 4.411628 3.630788 3.391163 24 H 2.610204 2.709011 3.664290 3.721357 2.019578 16 17 18 19 20 16 O 0.000000 17 C 2.719513 0.000000 18 H 3.196131 1.079076 0.000000 19 H 3.651426 1.082624 1.763505 0.000000 20 H 2.164124 1.075888 1.740687 1.811715 0.000000 21 C 1.450925 3.420367 3.649515 4.406426 3.243008 22 H 2.040764 3.838839 3.786927 4.901014 3.622019 23 H 2.040659 4.327007 4.675810 5.244557 4.080732 24 H 2.089809 3.132333 3.326346 4.031334 3.300334 21 22 23 24 21 C 0.000000 22 H 1.080199 0.000000 23 H 1.078324 1.774355 0.000000 24 H 1.068807 1.762068 1.775697 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.443088 0.880894 0.382515 2 1 0 3.296926 1.334056 0.866833 3 6 0 2.626345 -0.330457 -0.084682 4 1 0 3.623267 -0.728802 0.052996 5 6 0 1.307030 1.834085 0.289151 6 1 0 1.096365 2.284669 1.261354 7 1 0 1.592679 2.636594 -0.405294 8 6 0 1.747582 -1.286556 -0.808614 9 1 0 2.099548 -1.249520 -1.846287 10 1 0 1.792688 -2.295180 -0.381298 11 6 0 -0.645716 0.892393 -0.547600 12 6 0 -0.422743 -0.559348 -0.908487 13 1 0 -0.958044 1.480246 -1.422454 14 1 0 -0.773568 -0.798994 -1.918110 15 8 0 -1.673769 0.872209 0.422126 16 8 0 -1.073577 -1.421965 0.036293 17 6 0 -2.889837 0.568433 -0.331493 18 1 0 -3.678967 0.396341 0.384094 19 1 0 -3.156162 1.405491 -0.964327 20 1 0 -2.724286 -0.351180 -0.864822 21 6 0 -0.615730 -1.302868 1.407926 22 1 0 -1.213959 -1.986501 1.992389 23 1 0 0.419689 -1.603929 1.415182 24 1 0 -0.737517 -0.304695 1.770096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9348838 0.9495106 0.7853848 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 557.5341117746 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.970783927 A.U. after 13 cycles Convg = 0.4027D-08 -V/T = 2.0042 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 -0.000402756 0.005635230 0.002305827 2 1 -0.000889004 0.000569657 -0.001135900 3 6 -0.002960676 -0.013258720 -0.006065635 4 1 -0.001658547 -0.001259136 -0.003551450 5 6 0.040119444 0.025417744 -0.028563780 6 1 0.013774689 0.003337682 -0.006817342 7 1 0.008703518 0.002957510 -0.015534392 8 6 0.014341725 0.065491853 -0.006647629 9 1 0.006773086 0.000993555 -0.017490871 10 1 0.004007708 0.016602141 0.002028212 11 6 -0.046354488 -0.032611124 0.047391778 12 6 -0.012216084 -0.081137871 0.015588493 13 1 -0.015214436 -0.012881472 0.006002057 14 1 -0.012349018 -0.013901447 0.000171451 15 8 -0.001582954 0.036212840 0.013332446 16 8 0.010871252 0.002508225 0.018511555 17 6 -0.009733435 0.002383051 -0.018733289 18 1 -0.003104218 0.001154336 0.000305426 19 1 0.003052249 -0.001939147 0.000864191 20 1 0.003321012 0.009978955 -0.001201966 21 6 0.007310038 -0.011276144 0.001663120 22 1 0.002325745 -0.000755015 0.000402035 23 1 -0.006635396 -0.002455088 -0.002523419 24 1 -0.001499454 -0.001767619 -0.000300917 ------------------------------------------------------------------- Cartesian Forces: Max 0.081137871 RMS 0.018679221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071368472 RMS 0.009838100 Search for a saddle point. Step number 10 out of a maximum of 144 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 --- -0.01672 -0.00762 -0.00575 -0.00348 -0.00261 Eigenvalues --- -0.00078 0.00230 0.00276 0.00612 0.01026 Eigenvalues --- 0.01174 0.01575 0.01927 0.02195 0.02732 Eigenvalues --- 0.02922 0.03720 0.04038 0.04727 0.04861 Eigenvalues --- 0.06241 0.06284 0.06850 0.07460 0.08879 Eigenvalues --- 0.09513 0.09880 0.10312 0.10690 0.11139 Eigenvalues --- 0.11766 0.11930 0.12320 0.13742 0.14113 Eigenvalues --- 0.14871 0.14988 0.15930 0.16912 0.17885 Eigenvalues --- 0.21561 0.22184 0.28186 0.29294 0.29680 Eigenvalues --- 0.30399 0.30699 0.31498 0.32577 0.34837 Eigenvalues --- 0.35489 0.36710 0.37907 0.38146 0.39417 Eigenvalues --- 0.39940 0.40045 0.40329 0.40524 0.41418 Eigenvalues --- 0.43137 0.45831 0.46625 0.51203 0.82289 Eigenvalues --- 2.44691 Eigenvectors required to have negative eigenvalues: R8 R14 R17 R9 R10 1 -0.38478 -0.35790 -0.31563 -0.31323 -0.30382 R15 R18 R11 A31 A50 1 -0.29408 -0.28179 -0.27893 -0.10089 0.09302 RFO step: Lambda0=6.665373470D-02 Lambda=-2.70470222D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.03883632 RMS(Int)= 0.00140741 Iteration 2 RMS(Cart)= 0.00101805 RMS(Int)= 0.00046602 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00046599 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04314 -0.00003 0.00000 0.00046 0.00046 2.04360 R2 2.47780 0.00500 0.00000 0.00745 0.00740 2.48519 R3 2.80796 0.00086 0.00000 -0.00036 -0.00055 2.80740 R4 2.04535 0.00003 0.00000 0.00000 0.00000 2.04535 R5 2.80955 -0.00016 0.00000 0.00063 0.00073 2.81028 R6 2.06368 0.00239 0.00000 -0.00051 -0.00023 2.06345 R7 2.07687 0.00022 0.00000 -0.00214 -0.00189 2.07498 R8 4.39139 -0.02647 0.00000 0.05603 0.05582 4.44721 R9 5.40652 -0.01922 0.00000 0.04977 0.04961 5.45613 R10 5.42637 -0.02263 0.00000 0.04404 0.04394 5.47031 R11 5.36925 -0.01922 0.00000 0.03159 0.03160 5.40086 R12 2.07183 -0.00013 0.00000 -0.00415 -0.00466 2.06717 R13 2.07178 -0.00224 0.00000 -0.00421 -0.00378 2.06800 R14 4.32954 -0.01887 0.00000 0.14104 0.14019 4.46974 R15 5.28613 -0.01815 0.00000 0.12138 0.12138 5.40751 R16 4.93117 -0.00437 0.00000 -0.01421 -0.01426 4.91691 R17 5.24982 -0.01967 0.00000 0.14144 0.14244 5.39226 R18 5.41108 -0.01677 0.00000 0.11887 0.11820 5.52928 R19 2.85812 0.02982 0.00000 -0.01362 -0.01353 2.84459 R20 2.07740 -0.00105 0.00000 -0.00122 -0.00088 2.07652 R21 2.67092 0.02319 0.00000 0.00304 0.00304 2.67395 R22 2.06996 -0.00328 0.00000 -0.00517 -0.00519 2.06477 R23 2.71247 -0.01500 0.00000 -0.01620 -0.01595 2.69652 R24 2.76381 0.00820 0.00000 -0.00129 -0.00129 2.76252 R25 2.74185 0.00172 0.00000 -0.00096 -0.00054 2.74131 R26 2.03916 0.00075 0.00000 -0.00004 -0.00004 2.03912 R27 2.04586 -0.00061 0.00000 0.00069 0.00069 2.04656 R28 2.03313 -0.00381 0.00000 0.00167 0.00167 2.03480 R29 2.04128 -0.00019 0.00000 -0.00025 -0.00025 2.04103 R30 2.03774 -0.01046 0.00000 -0.00270 -0.00207 2.03567 R31 2.01975 -0.00027 0.00000 -0.00001 -0.00001 2.01975 A1 2.02245 0.00015 0.00000 -0.00346 -0.00312 2.01933 A2 1.94235 -0.00138 0.00000 -0.00587 -0.00542 1.93694 A3 2.31462 0.00089 0.00000 0.00889 0.00810 2.32272 A4 2.00801 0.00215 0.00000 -0.00103 -0.00078 2.00723 A5 2.32540 -0.00410 0.00000 -0.00704 -0.00758 2.31782 A6 1.94945 0.00187 0.00000 0.00773 0.00792 1.95737 A7 1.93503 -0.00273 0.00000 -0.00357 -0.00343 1.93160 A8 1.88536 -0.00377 0.00000 0.00674 0.00697 1.89233 A9 1.98793 0.00396 0.00000 0.01136 0.01087 1.99880 A10 2.16948 0.00221 0.00000 0.02320 0.02259 2.19207 A11 1.88744 -0.00105 0.00000 0.00173 0.00183 1.88927 A12 2.01628 0.00250 0.00000 -0.02031 -0.02022 1.99606 A13 1.48877 0.00235 0.00000 -0.00700 -0.00685 1.48192 A14 1.82284 0.00006 0.00000 0.00450 0.00544 1.82828 A15 1.95792 -0.00149 0.00000 0.00171 0.00180 1.95972 A16 1.95737 0.00083 0.00000 -0.01273 -0.01276 1.94461 A17 2.23160 0.00196 0.00000 -0.00540 -0.00615 2.22545 A18 1.53482 0.00137 0.00000 -0.03984 -0.03930 1.49552 A19 1.96793 0.00037 0.00000 0.00568 0.00378 1.97170 A20 1.47872 -0.00140 0.00000 0.02383 0.02445 1.50317 A21 2.91331 -0.00042 0.00000 0.02861 0.02668 2.93999 A22 1.93053 0.00043 0.00000 -0.01773 -0.01766 1.91287 A23 1.13391 -0.00325 0.00000 0.02178 0.02124 1.15515 A24 1.15240 0.00325 0.00000 -0.00537 -0.00508 1.14731 A25 1.47120 0.00259 0.00000 -0.01382 -0.01349 1.45771 A26 1.92944 -0.00444 0.00000 -0.01208 -0.01202 1.91741 A27 1.94976 -0.01646 0.00000 0.00902 0.00903 1.95879 A28 0.63150 0.00271 0.00000 -0.00462 -0.00448 0.62702 A29 2.12501 -0.00188 0.00000 0.00368 0.00328 2.12829 A30 1.99811 0.00599 0.00000 -0.01609 -0.01612 1.98199 A31 1.58678 -0.02020 0.00000 0.01379 0.01394 1.60072 A32 2.07721 -0.00552 0.00000 -0.02708 -0.02706 2.05015 A33 1.50617 0.00255 0.00000 0.00139 0.00145 1.50762 A34 2.15009 -0.02510 0.00000 0.01881 0.01872 2.16881 A35 1.94473 -0.00785 0.00000 -0.00073 -0.00068 1.94405 A36 1.83096 0.03926 0.00000 0.01032 0.01032 1.84127 A37 1.92516 -0.01448 0.00000 -0.00538 -0.00537 1.91979 A38 2.01963 0.00124 0.00000 -0.00048 -0.00104 2.01859 A39 1.78245 -0.00292 0.00000 -0.02752 -0.02758 1.75487 A40 0.65849 0.00200 0.00000 -0.01659 -0.01663 0.64186 A41 2.04077 -0.00099 0.00000 -0.01210 -0.01169 2.02908 A42 1.49602 -0.00021 0.00000 0.01475 0.01474 1.51076 A43 2.07666 -0.00284 0.00000 -0.02306 -0.02453 2.05213 A44 2.28103 0.00288 0.00000 0.00077 0.00025 2.28128 A45 1.85967 -0.00011 0.00000 -0.01516 -0.01462 1.84505 A46 1.43570 -0.00402 0.00000 -0.01491 -0.01514 1.42057 A47 1.96353 -0.00305 0.00000 0.00964 0.00953 1.97305 A48 1.93151 0.00913 0.00000 0.00357 0.00389 1.93540 A49 1.90708 -0.00592 0.00000 0.01634 0.01598 1.92306 A50 1.82784 0.07137 0.00000 0.01666 0.01666 1.84450 A51 2.01510 0.00448 0.00000 0.00009 0.00087 2.01597 A52 1.87494 -0.00504 0.00000 -0.00383 -0.00383 1.87111 A53 1.92320 -0.00127 0.00000 0.00408 0.00408 1.92728 A54 1.88076 0.01484 0.00000 -0.00568 -0.00568 1.87508 A55 1.90820 -0.00024 0.00000 -0.00084 -0.00084 1.90736 A56 1.88067 -0.00044 0.00000 0.00613 0.00613 1.88680 A57 1.99211 -0.00769 0.00000 -0.00013 -0.00013 1.99198 A58 1.85959 0.00074 0.00000 -0.00476 -0.00495 1.85464 A59 1.86131 0.00348 0.00000 0.01002 0.01012 1.87143 A60 1.94018 -0.00181 0.00000 -0.00229 -0.00219 1.93798 A61 1.92991 -0.00101 0.00000 0.00390 0.00392 1.93382 A62 1.92261 0.00087 0.00000 -0.00399 -0.00400 1.91861 A63 1.94752 -0.00211 0.00000 -0.00252 -0.00259 1.94493 A64 2.03637 -0.00688 0.00000 0.00659 0.00590 2.04227 D1 -0.02056 -0.00061 0.00000 -0.00063 -0.00001 -0.02057 D2 -3.13210 0.00291 0.00000 0.01518 0.01582 -3.11627 D3 3.01819 -0.00538 0.00000 -0.00714 -0.00635 3.01184 D4 -0.09335 -0.00185 0.00000 0.00867 0.00948 -0.08386 D5 -0.88893 0.00380 0.00000 0.04892 0.04890 -0.84003 D6 1.17624 -0.00134 0.00000 0.05307 0.05339 1.22963 D7 -3.04226 0.00253 0.00000 0.04985 0.05018 -2.99209 D8 2.86497 -0.00017 0.00000 0.05849 0.05915 2.92412 D9 2.35196 0.00834 0.00000 0.05514 0.05496 2.40692 D10 -1.86606 0.00320 0.00000 0.05929 0.05944 -1.80661 D11 0.19862 0.00707 0.00000 0.05607 0.05623 0.25486 D12 -0.17733 0.00437 0.00000 0.06471 0.06521 -0.11212 D13 1.82888 -0.00601 0.00000 -0.05021 -0.04862 1.78026 D14 -2.31746 -0.00637 0.00000 -0.03941 -0.03943 -2.35689 D15 -0.13812 -0.00489 0.00000 -0.05657 -0.05664 -0.19476 D16 0.17807 -0.00485 0.00000 -0.08321 -0.08288 0.09519 D17 -1.23811 -0.00893 0.00000 -0.03485 -0.03559 -1.27370 D18 -1.28340 -0.00258 0.00000 -0.03469 -0.03303 -1.31643 D19 0.85344 -0.00294 0.00000 -0.02389 -0.02383 0.82961 D20 3.03278 -0.00146 0.00000 -0.04105 -0.04105 2.99174 D21 -2.93421 -0.00142 0.00000 -0.06769 -0.06729 -3.00151 D22 1.93279 -0.00550 0.00000 -0.01933 -0.02000 1.91279 D23 -0.03130 -0.00476 0.00000 -0.05104 -0.05101 -0.08231 D24 2.00063 0.03099 0.00000 -0.04029 -0.04031 1.96032 D25 0.24323 0.00506 0.00000 0.03612 0.03611 0.27933 D26 -1.85600 -0.00483 0.00000 0.05079 0.05036 -1.80564 D27 1.58863 0.00795 0.00000 -0.00794 -0.00713 1.58149 D28 -0.51060 -0.00195 0.00000 0.00673 0.00712 -0.50348 D29 2.04457 0.00392 0.00000 -0.01243 -0.01254 2.03204 D30 -0.77242 -0.00984 0.00000 0.09777 0.09923 -0.67319 D31 -2.21918 0.00236 0.00000 0.00508 0.00442 -2.21477 D32 0.03053 0.00450 0.00000 -0.01978 -0.02009 0.01044 D33 -0.19599 0.00247 0.00000 -0.01490 -0.01547 -0.21147 D34 -0.13979 -0.00079 0.00000 0.01136 0.01127 -0.12852 D35 -0.57704 -0.00281 0.00000 0.02648 0.02647 -0.55058 D36 0.17074 -0.00137 0.00000 -0.00442 -0.00433 0.16642 D37 -2.26784 -0.00037 0.00000 0.00888 0.00886 -2.25898 D38 1.87648 0.00278 0.00000 -0.02177 -0.02195 1.85453 D39 -0.48814 -0.00112 0.00000 0.02641 0.02661 -0.46153 D40 -0.92539 -0.00314 0.00000 0.04152 0.04180 -0.88358 D41 -0.17760 -0.00171 0.00000 0.01063 0.01101 -0.16659 D42 -2.61618 -0.00071 0.00000 0.02392 0.02420 -2.59199 D43 1.52814 0.00245 0.00000 -0.00673 -0.00661 1.52153 D44 0.24635 0.00011 0.00000 0.01308 0.01271 0.25906 D45 -0.19090 -0.00191 0.00000 0.02819 0.02791 -0.16300 D46 0.55689 -0.00047 0.00000 -0.00270 -0.00289 0.55400 D47 -1.88170 0.00052 0.00000 0.01059 0.01030 -1.87140 D48 2.26262 0.00368 0.00000 -0.02006 -0.02051 2.24212 D49 1.95590 -0.00417 0.00000 0.00152 0.00144 1.95734 D50 1.51865 -0.00620 0.00000 0.01663 0.01663 1.53528 D51 2.26644 -0.00476 0.00000 -0.01426 -0.01416 2.25227 D52 -0.17215 -0.00376 0.00000 -0.00097 -0.00097 -0.17312 D53 -2.31101 -0.00060 0.00000 -0.03162 -0.03178 -2.34279 D54 -2.24419 -0.00207 0.00000 0.00089 0.00085 -2.24334 D55 -2.68144 -0.00410 0.00000 0.01601 0.01604 -2.66540 D56 -1.93365 -0.00266 0.00000 -0.01489 -0.01475 -1.94840 D57 1.91095 -0.00166 0.00000 -0.00160 -0.00156 1.90938 D58 -0.22792 0.00150 0.00000 -0.03225 -0.03237 -0.26029 D59 2.90913 -0.01106 0.00000 0.01888 0.01873 2.92786 D60 2.84815 -0.00019 0.00000 0.00509 0.00513 2.85328 D61 2.54422 -0.01447 0.00000 0.02477 0.02482 2.56904 D62 -1.28316 -0.00119 0.00000 0.01550 0.01551 -1.26766 D63 0.81299 0.00477 0.00000 0.01783 0.01787 0.83087 D64 1.09496 0.00136 0.00000 -0.00473 -0.00527 1.08969 D65 1.37292 0.00367 0.00000 -0.03376 -0.03302 1.33991 D66 1.21632 -0.00012 0.00000 0.00612 0.00531 1.22162 D67 -1.06468 -0.00302 0.00000 0.01045 0.01021 -1.05448 D68 3.04707 -0.00126 0.00000 -0.01559 -0.01620 3.03087 D69 2.99644 0.00457 0.00000 0.05618 0.05619 3.05263 D70 -1.20945 0.00056 0.00000 0.05518 0.05518 -1.15427 D71 0.97435 0.00016 0.00000 0.05384 0.05383 1.02818 D72 3.11351 -0.00102 0.00000 -0.04428 -0.04417 3.06934 D73 -1.10790 -0.00009 0.00000 -0.03717 -0.03709 -1.14499 D74 1.01853 -0.00152 0.00000 -0.03519 -0.03507 0.98346 D75 0.46903 -0.00733 0.00000 0.02476 0.02504 0.49407 D76 2.48402 -0.00503 0.00000 0.02670 0.02689 2.51092 D77 -1.65275 -0.00612 0.00000 0.02258 0.02272 -1.63003 Item Value Threshold Converged? Maximum Force 0.071368 0.000450 NO RMS Force 0.009838 0.000300 NO Maximum Displacement 0.187643 0.001800 NO RMS Displacement 0.039072 0.001200 NO Predicted change in Energy= 1.242585D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216901 1.194832 0.453565 2 1 0 -2.113944 0.893268 0.976881 3 6 0 -0.322145 0.249807 0.264238 4 1 0 -0.583852 -0.716906 0.674685 5 6 0 -1.216654 2.658341 0.198243 6 1 0 -2.171677 2.975915 -0.225308 7 1 0 -1.075402 3.177545 1.155399 8 6 0 1.024199 0.244914 -0.367354 9 1 0 1.725664 0.252931 0.471992 10 1 0 1.166421 -0.610710 -1.034627 11 6 0 0.517800 3.404521 -1.206466 12 6 0 1.437109 2.259157 -1.536497 13 1 0 1.052664 4.209968 -0.684318 14 1 0 2.490286 2.492027 -1.362055 15 8 0 0.034637 3.872330 -2.451425 16 8 0 1.245365 1.824221 -2.881936 17 6 0 1.160439 4.563099 -3.077889 18 1 0 0.846227 4.851913 -4.068960 19 1 0 1.421704 5.449407 -2.513028 20 1 0 1.962150 3.850910 -3.175269 21 6 0 -0.087133 1.347361 -3.200389 22 1 0 -0.085866 1.130257 -4.258411 23 1 0 -0.250800 0.450791 -2.626110 24 1 0 -0.823149 2.090943 -2.981966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081428 0.000000 3 C 1.315107 2.032842 0.000000 4 H 2.025929 2.241688 1.082355 0.000000 5 C 1.485614 2.127649 2.570124 3.466948 0.000000 6 H 2.131835 2.405413 3.330479 4.119236 1.091933 7 H 2.108018 2.515623 3.151700 3.954675 1.098031 8 C 2.568809 3.474949 1.487136 2.144008 3.341550 9 H 3.089693 3.925243 2.058322 2.513072 3.810272 10 H 3.339898 4.131454 2.154847 2.448771 4.229150 11 C 3.263068 4.242579 3.580600 4.662459 2.353364 12 C 3.483805 4.559901 3.221041 4.222624 3.195485 13 H 3.941669 4.877243 4.297992 5.366486 2.887259 14 H 4.326942 5.406070 3.947423 4.888342 4.025369 15 O 4.144189 5.024390 4.541452 5.587144 3.171787 16 O 4.193382 5.200202 3.851529 4.738451 4.030483 17 C 5.428455 6.374198 5.654409 6.708413 4.473445 18 H 6.171221 7.063568 6.428147 7.453793 5.222667 19 H 5.819306 6.740822 6.147361 7.225454 4.701273 20 H 5.507227 6.527062 5.478700 6.493783 4.786188 21 C 3.827665 4.665163 3.641908 4.418611 3.813815 22 H 4.846249 5.619391 4.613607 5.291072 4.845151 23 H 3.312302 4.080274 2.898205 3.517056 3.712563 24 H 3.572244 4.332787 3.765451 4.616532 3.254307 6 7 8 9 10 6 H 0.000000 7 H 1.774493 0.000000 8 C 4.206206 3.915026 0.000000 9 H 4.805219 4.106870 1.093901 0.000000 10 H 4.966062 4.916590 1.094336 1.824425 0.000000 11 C 2.894765 2.858010 3.308121 3.769439 4.070911 12 C 3.905931 3.795056 2.365283 2.853460 2.925967 13 H 3.482809 2.996519 3.977805 4.177095 4.834728 14 H 4.822888 4.418330 2.861532 2.993648 3.389219 15 O 3.259905 3.837198 4.298922 4.950352 4.835897 16 O 4.478867 4.849487 2.977625 3.734766 3.057397 17 C 4.664694 4.983921 5.100224 5.612368 5.562666 18 H 5.234575 5.812925 5.912529 6.522598 6.256992 19 H 4.925872 4.985404 5.643463 6.000508 6.243065 20 H 5.153292 5.332431 4.665549 5.128732 5.012144 21 C 3.981032 4.826918 3.236747 4.239149 3.177415 22 H 4.901325 5.871959 4.142029 5.140822 3.871947 23 H 3.978677 4.734444 2.601919 3.680189 2.380781 24 H 3.193880 4.285105 3.695498 4.669534 3.879361 11 12 13 14 15 11 C 0.000000 12 C 1.505293 0.000000 13 H 1.098846 2.163254 0.000000 14 H 2.178888 1.092631 2.340386 0.000000 15 O 1.414996 2.325155 2.067134 3.020294 0.000000 16 O 2.415346 1.426935 3.249376 2.075050 2.417840 17 C 2.292926 2.785782 2.421878 3.000319 1.461865 18 H 3.224388 3.672178 3.451160 3.949598 2.057834 19 H 2.589538 3.336397 2.239771 3.348537 2.101172 20 H 2.482256 2.344125 2.675989 2.326636 2.059057 21 C 2.928067 2.433767 3.977972 3.366425 2.636521 22 H 3.853706 3.317029 4.853350 4.108510 3.286135 23 H 3.366104 2.703050 4.427300 3.643904 3.437866 24 H 2.583801 2.688204 3.645288 3.709964 2.047098 16 17 18 19 20 16 O 0.000000 17 C 2.747191 0.000000 18 H 3.276469 1.079057 0.000000 19 H 3.648172 1.082991 1.763264 0.000000 20 H 2.169630 1.076771 1.745272 1.812688 0.000000 21 C 1.450640 3.451435 3.729270 4.424458 3.235421 22 H 2.036773 3.838138 3.841277 4.896344 3.573446 23 H 2.047014 4.371130 4.759744 5.272212 4.093841 24 H 2.088036 3.171021 3.404604 4.066762 3.300415 21 22 23 24 21 C 0.000000 22 H 1.080068 0.000000 23 H 1.077229 1.775750 0.000000 24 H 1.068803 1.759493 1.773222 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.427605 0.906409 0.390547 2 1 0 3.258439 1.372797 0.902097 3 6 0 2.646471 -0.308503 -0.062874 4 1 0 3.643764 -0.690105 0.113984 5 6 0 1.290544 1.852221 0.250610 6 1 0 1.077981 2.343013 1.202585 7 1 0 1.568814 2.623795 -0.479399 8 6 0 1.806099 -1.268557 -0.826841 9 1 0 2.169075 -1.198505 -1.856385 10 1 0 1.863338 -2.283629 -0.421966 11 6 0 -0.694530 0.880419 -0.557724 12 6 0 -0.448878 -0.560448 -0.917534 13 1 0 -1.023824 1.460879 -1.430705 14 1 0 -0.799444 -0.816727 -1.920164 15 8 0 -1.716176 0.856815 0.420997 16 8 0 -1.035620 -1.432952 0.047149 17 6 0 -2.942892 0.514167 -0.296505 18 1 0 -3.722616 0.400202 0.440656 19 1 0 -3.213027 1.306825 -0.983230 20 1 0 -2.785143 -0.441341 -0.767203 21 6 0 -0.540058 -1.288852 1.402882 22 1 0 -1.129399 -1.957414 2.013005 23 1 0 0.494829 -1.587856 1.397704 24 1 0 -0.654587 -0.283975 1.748490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9421977 0.9347537 0.7764812 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 555.8052965817 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.958175345 A.U. after 13 cycles Convg = 0.4146D-08 -V/T = 2.0042 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 0.001691365 0.003159428 0.002522263 2 1 -0.001211122 0.000410707 -0.002038340 3 6 -0.002880340 -0.008819841 -0.005455320 4 1 -0.001941105 -0.001384540 -0.004500297 5 6 0.037282651 0.025107431 -0.027482135 6 1 0.013655293 0.003351210 -0.006597688 7 1 0.009077921 0.003163425 -0.015367793 8 6 0.010004288 0.061575371 -0.004971366 9 1 0.008399543 0.002179695 -0.016289206 10 1 0.003935080 0.015245977 0.001770479 11 6 -0.041407782 -0.029918219 0.045459427 12 6 -0.013890952 -0.077146409 0.014535357 13 1 -0.015137314 -0.012885544 0.006644233 14 1 -0.010900692 -0.013959615 0.000243009 15 8 -0.004074976 0.031808933 0.013078860 16 8 0.011525798 0.002580618 0.016849797 17 6 -0.009510101 0.000482981 -0.016580601 18 1 -0.002739088 0.001093069 0.000440492 19 1 0.002897701 -0.002131825 0.000626917 20 1 0.003455984 0.009677639 -0.000955502 21 6 0.006751962 -0.008660121 -0.000471102 22 1 0.001941677 -0.001077829 0.000435812 23 1 -0.005099627 -0.002531056 -0.001786390 24 1 -0.001826164 -0.001321484 -0.000110907 ------------------------------------------------------------------- Cartesian Forces: Max 0.077146409 RMS 0.017515571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062087101 RMS 0.008944275 Search for a saddle point. Step number 11 out of a maximum of 144 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 --- -0.01409 -0.00883 -0.00486 -0.00250 -0.00214 Eigenvalues --- -0.00037 0.00221 0.00442 0.00627 0.01029 Eigenvalues --- 0.01175 0.01576 0.01925 0.02202 0.02724 Eigenvalues --- 0.02923 0.03543 0.04038 0.04721 0.04857 Eigenvalues --- 0.06117 0.06267 0.06807 0.07406 0.08835 Eigenvalues --- 0.09408 0.09814 0.10312 0.10686 0.11135 Eigenvalues --- 0.11735 0.11912 0.12293 0.13719 0.14102 Eigenvalues --- 0.14862 0.14953 0.15931 0.16838 0.17857 Eigenvalues --- 0.21548 0.22179 0.28102 0.29244 0.29608 Eigenvalues --- 0.30359 0.30663 0.31454 0.32519 0.34811 Eigenvalues --- 0.35472 0.36682 0.37900 0.38135 0.39417 Eigenvalues --- 0.39933 0.40044 0.40328 0.40524 0.41409 Eigenvalues --- 0.43138 0.45797 0.46530 0.51163 0.82106 Eigenvalues --- 2.44254 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R9 R17 1 -0.39948 -0.34902 -0.31653 -0.31587 -0.30559 R18 R11 R15 A50 D62 1 -0.29962 -0.29618 -0.27577 0.08926 0.08086 RFO step: Lambda0=6.347955837D-02 Lambda=-2.37630093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.03751484 RMS(Int)= 0.00080807 Iteration 2 RMS(Cart)= 0.00095944 RMS(Int)= 0.00028691 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00028691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04360 -0.00010 0.00000 0.00061 0.00061 2.04421 R2 2.48519 0.00217 0.00000 -0.00158 -0.00164 2.48355 R3 2.80740 0.00056 0.00000 -0.00541 -0.00545 2.80195 R4 2.04535 0.00000 0.00000 0.00120 0.00120 2.04656 R5 2.81028 -0.00079 0.00000 0.00022 0.00018 2.81046 R6 2.06345 0.00194 0.00000 -0.00172 -0.00182 2.06163 R7 2.07498 0.00023 0.00000 -0.00160 -0.00170 2.07327 R8 4.44721 -0.02572 0.00000 0.03914 0.03919 4.48641 R9 5.45613 -0.01912 0.00000 0.02122 0.02119 5.47732 R10 5.47031 -0.02202 0.00000 0.03265 0.03266 5.50297 R11 5.40086 -0.01882 0.00000 0.02659 0.02664 5.42750 R12 2.06717 0.00086 0.00000 0.00247 0.00219 2.06936 R13 2.06800 -0.00134 0.00000 -0.00593 -0.00649 2.06150 R14 4.46974 -0.01880 0.00000 0.12777 0.12799 4.59773 R15 5.40751 -0.01767 0.00000 0.10073 0.10100 5.50851 R16 4.91691 -0.00397 0.00000 0.08284 0.08312 5.00004 R17 5.39226 -0.01862 0.00000 0.12041 0.12012 5.51238 R18 5.52928 -0.01618 0.00000 0.14389 0.14403 5.67331 R19 2.84459 0.02642 0.00000 -0.01640 -0.01634 2.82825 R20 2.07652 -0.00079 0.00000 -0.00101 -0.00099 2.07553 R21 2.67395 0.01992 0.00000 -0.00220 -0.00220 2.67176 R22 2.06477 -0.00226 0.00000 -0.00348 -0.00363 2.06115 R23 2.69652 -0.01350 0.00000 -0.01462 -0.01490 2.68161 R24 2.76252 0.00683 0.00000 -0.00140 -0.00140 2.76112 R25 2.74131 0.00169 0.00000 -0.00234 -0.00248 2.73883 R26 2.03912 0.00069 0.00000 -0.00072 -0.00072 2.03840 R27 2.04656 -0.00072 0.00000 -0.00007 -0.00007 2.04649 R28 2.03480 -0.00374 0.00000 0.00044 0.00044 2.03524 R29 2.04103 -0.00021 0.00000 -0.00085 -0.00085 2.04018 R30 2.03567 -0.00882 0.00000 -0.00033 -0.00022 2.03545 R31 2.01975 0.00032 0.00000 0.00042 0.00042 2.02016 A1 2.01933 0.00031 0.00000 -0.00584 -0.00584 2.01349 A2 1.93694 -0.00107 0.00000 -0.00377 -0.00376 1.93318 A3 2.32272 0.00045 0.00000 0.00996 0.00995 2.33267 A4 2.00723 0.00159 0.00000 -0.00966 -0.00965 1.99758 A5 2.31782 -0.00314 0.00000 0.01771 0.01769 2.33552 A6 1.95737 0.00145 0.00000 -0.00822 -0.00822 1.94915 A7 1.93160 -0.00236 0.00000 0.00528 0.00526 1.93686 A8 1.89233 -0.00349 0.00000 0.00635 0.00631 1.89864 A9 1.99880 0.00323 0.00000 -0.00855 -0.00854 1.99026 A10 2.19207 0.00178 0.00000 -0.00758 -0.00763 2.18444 A11 1.88927 -0.00086 0.00000 0.00433 0.00425 1.89352 A12 1.99606 0.00246 0.00000 -0.00222 -0.00217 1.99389 A13 1.48192 0.00203 0.00000 -0.00468 -0.00464 1.47727 A14 1.82828 -0.00036 0.00000 -0.02258 -0.02376 1.80451 A15 1.95972 -0.00121 0.00000 0.00390 0.00394 1.96366 A16 1.94461 0.00053 0.00000 -0.01748 -0.01750 1.92711 A17 2.22545 0.00186 0.00000 -0.02469 -0.02457 2.20088 A18 1.49552 0.00107 0.00000 0.03500 0.03446 1.52998 A19 1.97170 0.00055 0.00000 0.01578 0.01648 1.98819 A20 1.50317 -0.00103 0.00000 0.01015 0.01005 1.51322 A21 2.93999 0.00032 0.00000 -0.02237 -0.02220 2.91778 A22 1.91287 0.00019 0.00000 0.01937 0.01934 1.93221 A23 1.15515 -0.00261 0.00000 0.00253 0.00394 1.15908 A24 1.14731 0.00275 0.00000 -0.02534 -0.02525 1.12206 A25 1.45771 0.00222 0.00000 -0.03604 -0.03591 1.42180 A26 1.91741 -0.00361 0.00000 0.02272 0.02278 1.94019 A27 1.95879 -0.01569 0.00000 -0.03521 -0.03536 1.92344 A28 0.62702 0.00258 0.00000 -0.00306 -0.00310 0.62392 A29 2.12829 -0.00128 0.00000 0.01858 0.01865 2.14693 A30 1.98199 0.00529 0.00000 -0.00939 -0.00938 1.97261 A31 1.60072 -0.01940 0.00000 -0.03382 -0.03390 1.56682 A32 2.05015 -0.00473 0.00000 0.02204 0.02208 2.07223 A33 1.50762 0.00205 0.00000 -0.00732 -0.00733 1.50029 A34 2.16881 -0.02310 0.00000 -0.03819 -0.03824 2.13057 A35 1.94405 -0.00740 0.00000 -0.00098 -0.00111 1.94294 A36 1.84127 0.03550 0.00000 0.01336 0.01353 1.85481 A37 1.91979 -0.01234 0.00000 0.00946 0.00925 1.92903 A38 2.01859 0.00050 0.00000 -0.02282 -0.02288 1.99571 A39 1.75487 -0.00204 0.00000 0.01242 0.01229 1.76716 A40 0.64186 0.00215 0.00000 -0.01333 -0.01302 0.62885 A41 2.02908 -0.00182 0.00000 -0.03043 -0.03088 1.99820 A42 1.51076 -0.00010 0.00000 0.00177 0.00189 1.51264 A43 2.05213 -0.00161 0.00000 0.00917 0.00934 2.06147 A44 2.28128 0.00223 0.00000 -0.03100 -0.03103 2.25025 A45 1.84505 -0.00040 0.00000 -0.00619 -0.00641 1.83865 A46 1.42057 -0.00320 0.00000 0.02281 0.02260 1.44316 A47 1.97305 -0.00228 0.00000 0.01416 0.01395 1.98700 A48 1.93540 0.00871 0.00000 0.01331 0.01386 1.94926 A49 1.92306 -0.00624 0.00000 -0.00897 -0.00927 1.91379 A50 1.84450 0.06209 0.00000 0.01096 0.01096 1.85546 A51 2.01597 0.00405 0.00000 -0.00022 -0.00055 2.01542 A52 1.87111 -0.00457 0.00000 0.00263 0.00262 1.87373 A53 1.92728 -0.00134 0.00000 -0.00218 -0.00218 1.92510 A54 1.87508 0.01439 0.00000 0.00245 0.00244 1.87752 A55 1.90736 -0.00020 0.00000 0.00198 0.00198 1.90934 A56 1.88680 -0.00055 0.00000 0.00389 0.00388 1.89068 A57 1.99198 -0.00751 0.00000 -0.00804 -0.00805 1.98393 A58 1.85464 0.00124 0.00000 0.00080 0.00074 1.85538 A59 1.87143 0.00234 0.00000 0.00140 0.00090 1.87233 A60 1.93798 -0.00135 0.00000 -0.00083 -0.00056 1.93743 A61 1.93382 -0.00101 0.00000 0.00685 0.00711 1.94093 A62 1.91861 0.00087 0.00000 0.00203 0.00204 1.92065 A63 1.94493 -0.00194 0.00000 -0.00970 -0.00973 1.93520 A64 2.04227 -0.00570 0.00000 0.00747 0.00717 2.04944 D1 -0.02057 -0.00050 0.00000 -0.00310 -0.00301 -0.02358 D2 -3.11627 0.00262 0.00000 0.00256 0.00266 -3.11361 D3 3.01184 -0.00470 0.00000 0.00112 0.00124 3.01308 D4 -0.08386 -0.00158 0.00000 0.00677 0.00691 -0.07695 D5 -0.84003 0.00402 0.00000 -0.00653 -0.00648 -0.84651 D6 1.22963 -0.00054 0.00000 0.00571 0.00577 1.23539 D7 -2.99209 0.00284 0.00000 -0.00195 -0.00188 -2.99397 D8 2.92412 0.00020 0.00000 0.00124 0.00126 2.92538 D9 2.40692 0.00802 0.00000 -0.01046 -0.01044 2.39648 D10 -1.80661 0.00345 0.00000 0.00179 0.00181 -1.80481 D11 0.25486 0.00683 0.00000 -0.00588 -0.00584 0.24902 D12 -0.11212 0.00419 0.00000 -0.00268 -0.00270 -0.11483 D13 1.78026 -0.00593 0.00000 -0.02085 -0.02111 1.75915 D14 -2.35689 -0.00620 0.00000 -0.01412 -0.01431 -2.37120 D15 -0.19476 -0.00480 0.00000 -0.00090 -0.00107 -0.19582 D16 0.09519 -0.00495 0.00000 -0.00728 -0.00739 0.08779 D17 -1.27370 -0.00822 0.00000 0.00518 0.00601 -1.26769 D18 -1.31643 -0.00289 0.00000 -0.01526 -0.01550 -1.33193 D19 0.82961 -0.00316 0.00000 -0.00853 -0.00871 0.82090 D20 2.99174 -0.00176 0.00000 0.00469 0.00454 2.99628 D21 -3.00151 -0.00191 0.00000 -0.00170 -0.00179 -3.00329 D22 1.91279 -0.00518 0.00000 0.01077 0.01162 1.92441 D23 -0.08231 -0.00432 0.00000 0.00486 0.00483 -0.07748 D24 1.96032 0.02784 0.00000 0.01446 0.01399 1.97431 D25 0.27933 0.00513 0.00000 -0.00678 -0.00660 0.27274 D26 -1.80564 -0.00431 0.00000 -0.01999 -0.02009 -1.82573 D27 1.58149 0.00759 0.00000 0.03248 0.03250 1.61399 D28 -0.50348 -0.00185 0.00000 0.01927 0.01901 -0.48447 D29 2.03204 0.00321 0.00000 -0.07390 -0.07399 1.95805 D30 -0.67319 -0.00817 0.00000 0.01599 0.01540 -0.65779 D31 -2.21477 0.00206 0.00000 -0.08886 -0.08851 -2.30327 D32 0.01044 0.00401 0.00000 -0.04286 -0.04251 -0.03206 D33 -0.21147 0.00194 0.00000 -0.04817 -0.04784 -0.25931 D34 -0.12852 -0.00098 0.00000 0.00243 0.00233 -0.12619 D35 -0.55058 -0.00275 0.00000 0.01718 0.01664 -0.53394 D36 0.16642 -0.00176 0.00000 -0.01599 -0.01536 0.15106 D37 -2.25898 -0.00045 0.00000 0.02228 0.02235 -2.23663 D38 1.85453 0.00276 0.00000 0.01316 0.01294 1.86748 D39 -0.46153 -0.00126 0.00000 -0.00097 -0.00115 -0.46268 D40 -0.88358 -0.00304 0.00000 0.01378 0.01316 -0.87042 D41 -0.16659 -0.00204 0.00000 -0.01939 -0.01884 -0.18543 D42 -2.59199 -0.00074 0.00000 0.01888 0.01887 -2.57311 D43 1.52153 0.00247 0.00000 0.00976 0.00946 1.53099 D44 0.25906 0.00002 0.00000 0.00464 0.00465 0.26371 D45 -0.16300 -0.00175 0.00000 0.01939 0.01896 -0.14404 D46 0.55400 -0.00076 0.00000 -0.01378 -0.01304 0.54096 D47 -1.87140 0.00054 0.00000 0.02448 0.02467 -1.84673 D48 2.24212 0.00375 0.00000 0.01536 0.01526 2.25738 D49 1.95734 -0.00390 0.00000 0.00534 0.00524 1.96258 D50 1.53528 -0.00568 0.00000 0.02009 0.01956 1.55483 D51 2.25227 -0.00468 0.00000 -0.01308 -0.01244 2.23983 D52 -0.17312 -0.00338 0.00000 0.02518 0.02527 -0.14786 D53 -2.34279 -0.00017 0.00000 0.01606 0.01586 -2.32694 D54 -2.24334 -0.00123 0.00000 0.02425 0.02411 -2.21923 D55 -2.66540 -0.00300 0.00000 0.03900 0.03842 -2.62698 D56 -1.94840 -0.00201 0.00000 0.00583 0.00642 -1.94198 D57 1.90938 -0.00071 0.00000 0.04409 0.04413 1.95352 D58 -0.26029 0.00250 0.00000 0.03497 0.03472 -0.22557 D59 2.92786 -0.00980 0.00000 -0.00845 -0.00826 2.91960 D60 2.85328 -0.00022 0.00000 -0.00263 -0.00268 2.85061 D61 2.56904 -0.01303 0.00000 -0.00117 -0.00123 2.56781 D62 -1.26766 -0.00055 0.00000 0.00809 0.00797 -1.25969 D63 0.83087 0.00476 0.00000 0.01974 0.01979 0.85065 D64 1.08969 0.00162 0.00000 -0.01195 -0.01201 1.07769 D65 1.33991 0.00370 0.00000 -0.02112 -0.02132 1.31859 D66 1.22162 0.00044 0.00000 -0.02190 -0.02172 1.19990 D67 -1.05448 -0.00187 0.00000 0.00134 0.00108 -1.05340 D68 3.03087 -0.00067 0.00000 -0.02012 -0.02037 3.01049 D69 3.05263 0.00426 0.00000 -0.05406 -0.05405 2.99858 D70 -1.15427 0.00054 0.00000 -0.05132 -0.05132 -1.20559 D71 1.02818 0.00002 0.00000 -0.06110 -0.06111 0.96707 D72 3.06934 -0.00040 0.00000 -0.03506 -0.03476 3.03458 D73 -1.14499 0.00023 0.00000 -0.02600 -0.02566 -1.17065 D74 0.98346 -0.00146 0.00000 -0.03754 -0.03736 0.94610 D75 0.49407 -0.00684 0.00000 0.04345 0.04381 0.53789 D76 2.51092 -0.00455 0.00000 0.04880 0.04899 2.55990 D77 -1.63003 -0.00552 0.00000 0.04946 0.04977 -1.58026 Item Value Threshold Converged? Maximum Force 0.062087 0.000450 NO RMS Force 0.008944 0.000300 NO Maximum Displacement 0.134354 0.001800 NO RMS Displacement 0.037586 0.001200 NO Predicted change in Energy= 1.041095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219202 1.204856 0.471793 2 1 0 -2.117467 0.911062 0.998093 3 6 0 -0.340960 0.246430 0.278566 4 1 0 -0.624711 -0.712240 0.694868 5 6 0 -1.211606 2.666040 0.220056 6 1 0 -2.161305 2.994002 -0.205060 7 1 0 -1.058195 3.187879 1.172863 8 6 0 1.006193 0.195574 -0.349487 9 1 0 1.686610 0.207969 0.508434 10 1 0 1.131061 -0.670860 -1.000459 11 6 0 0.545987 3.393311 -1.200616 12 6 0 1.461207 2.261984 -1.550508 13 1 0 1.083444 4.193695 -0.674459 14 1 0 2.514954 2.473672 -1.364877 15 8 0 0.019996 3.870038 -2.423313 16 8 0 1.288099 1.844306 -2.895602 17 6 0 1.112942 4.569049 -3.095423 18 1 0 0.775130 4.813293 -4.090295 19 1 0 1.358340 5.480741 -2.564964 20 1 0 1.937487 3.881015 -3.177115 21 6 0 -0.037854 1.367288 -3.234495 22 1 0 -0.035105 1.195992 -4.300434 23 1 0 -0.195877 0.449794 -2.692823 24 1 0 -0.782025 2.091952 -2.981745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081751 0.000000 3 C 1.314239 2.028652 0.000000 4 H 2.019514 2.226067 1.082991 0.000000 5 C 1.482730 2.122704 2.572151 3.461599 0.000000 6 H 2.132307 2.405855 3.331171 4.111839 1.090967 7 H 2.109456 2.517240 3.156947 3.953140 1.097129 8 C 2.577893 3.476369 1.487232 2.138843 3.368415 9 H 3.072274 3.899372 2.040921 2.494744 3.811159 10 H 3.348070 4.129118 2.155035 2.441021 4.255896 11 C 3.271419 4.253218 3.588525 4.671075 2.374103 12 C 3.520201 4.596440 3.264319 4.270688 3.231422 13 H 3.943251 4.880465 4.303264 5.372248 2.898472 14 H 4.350537 5.429981 3.977154 4.924437 4.054167 15 O 4.125584 5.003029 4.534421 5.579962 3.154973 16 O 4.246740 5.256394 3.909269 4.804814 4.078124 17 C 5.429707 6.369716 5.672977 6.728875 4.474077 18 H 6.149051 7.034643 6.417853 7.442369 5.209313 19 H 5.843699 6.757113 6.194457 7.274064 4.720540 20 H 5.517340 6.534189 5.508472 6.531087 4.788916 21 C 3.893397 4.737903 3.699972 4.484276 3.872773 22 H 4.916942 5.700158 4.686412 5.379779 4.896940 23 H 3.410587 4.186661 2.981872 3.607030 3.798462 24 H 3.592351 4.360850 3.772283 4.626632 3.281104 6 7 8 9 10 6 H 0.000000 7 H 1.775700 0.000000 8 C 4.229078 3.941210 0.000000 9 H 4.803905 4.105519 1.095057 0.000000 10 H 4.990345 4.940246 1.090900 1.832412 0.000000 11 C 2.912046 2.872108 3.340918 3.790551 4.110943 12 C 3.933024 3.823796 2.433011 2.917025 3.002186 13 H 3.491131 3.001813 4.012051 4.201078 4.875698 14 H 4.845959 4.440451 2.914980 3.054318 3.454857 15 O 3.232052 3.815798 4.333016 4.978302 4.886587 16 O 4.523185 4.884945 3.046390 3.797877 3.153138 17 C 4.642808 4.983947 5.165157 5.686467 5.643212 18 H 5.198800 5.805504 5.947299 6.571767 6.304736 19 H 4.913341 5.006816 5.741546 6.111928 6.351498 20 H 5.140039 5.326993 4.737644 5.209365 5.109571 21 C 4.041376 4.876520 3.284238 4.281041 3.242117 22 H 4.952338 5.913654 4.206558 5.202472 3.966726 23 H 4.065079 4.815000 2.645907 3.721597 2.425020 24 H 3.228945 4.305588 3.704424 4.671713 3.901092 11 12 13 14 15 11 C 0.000000 12 C 1.496646 0.000000 13 H 1.098324 2.154454 0.000000 14 H 2.179345 1.090712 2.341875 0.000000 15 O 1.413833 2.329101 2.072237 3.048761 0.000000 16 O 2.413114 1.419048 3.239597 2.060193 2.436130 17 C 2.300889 2.798320 2.450067 3.057946 1.461122 18 H 3.227863 3.664750 3.485240 3.991080 2.058831 19 H 2.622733 3.376403 2.303490 3.438086 2.098951 20 H 2.465902 2.343918 2.662789 2.366071 2.060366 21 C 2.929556 2.425587 3.974879 3.352071 2.631562 22 H 3.843793 3.307171 4.835811 4.093014 3.267589 23 H 3.382504 2.708292 4.441537 3.634299 3.437631 24 H 2.574795 2.666353 3.636051 3.691889 2.028959 16 17 18 19 20 16 O 0.000000 17 C 2.737669 0.000000 18 H 3.241190 1.078676 0.000000 19 H 3.652111 1.082954 1.764158 0.000000 20 H 2.156186 1.077005 1.747602 1.808111 0.000000 21 C 1.449325 3.405135 3.642565 4.395238 3.197512 22 H 2.035862 3.761326 3.712883 4.828314 3.516008 23 H 2.046452 4.340894 4.683578 5.267103 4.069282 24 H 2.086663 3.120871 3.325554 4.029734 3.261083 21 22 23 24 21 C 0.000000 22 H 1.079619 0.000000 23 H 1.077115 1.779628 0.000000 24 H 1.069024 1.760561 1.767408 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.436925 0.911654 0.398153 2 1 0 3.264245 1.383181 0.911368 3 6 0 2.662816 -0.310152 -0.030086 4 1 0 3.662047 -0.677349 0.168844 5 6 0 1.308232 1.859847 0.238555 6 1 0 1.082409 2.360362 1.181263 7 1 0 1.587734 2.620502 -0.501022 8 6 0 1.854376 -1.301102 -0.789232 9 1 0 2.241395 -1.215448 -1.810031 10 1 0 1.926445 -2.306427 -0.371870 11 6 0 -0.682516 0.863312 -0.586191 12 6 0 -0.464529 -0.577690 -0.926700 13 1 0 -0.996956 1.438732 -1.467290 14 1 0 -0.788110 -0.846863 -1.932928 15 8 0 -1.688582 0.887926 0.406858 16 8 0 -1.079683 -1.438735 0.018755 17 6 0 -2.939590 0.549575 -0.267957 18 1 0 -3.691715 0.420398 0.494385 19 1 0 -3.236037 1.350727 -0.933586 20 1 0 -2.795721 -0.394852 -0.765248 21 6 0 -0.608949 -1.304520 1.382918 22 1 0 -1.242230 -1.937829 1.985788 23 1 0 0.413355 -1.643127 1.403324 24 1 0 -0.681328 -0.291071 1.715324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9253476 0.9273511 0.7650717 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 554.1531008151 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.947289184 A.U. after 13 cycles Convg = 0.8234D-08 -V/T = 2.0041 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 -0.000528527 0.004679647 0.003226730 2 1 -0.001330389 0.000427124 -0.002147045 3 6 -0.002572668 -0.012590682 -0.006574844 4 1 -0.002209242 -0.001582089 -0.004861602 5 6 0.038886088 0.022960371 -0.026428431 6 1 0.013364971 0.003275530 -0.006972822 7 1 0.009235635 0.003025849 -0.015123142 8 6 0.007176206 0.062009192 -0.000200315 9 1 0.010974825 0.001630025 -0.018625129 10 1 0.004794745 0.013241927 0.001060418 11 6 -0.042658951 -0.025525990 0.045120828 12 6 -0.010774791 -0.072114473 0.012831062 13 1 -0.014763308 -0.012101703 0.005874273 14 1 -0.010689409 -0.013068765 0.002099143 15 8 -0.003009781 0.029798078 0.011307954 16 8 0.009019134 0.001314003 0.017171905 17 6 -0.007806960 0.000848908 -0.013276774 18 1 -0.002757609 0.000945882 0.000317254 19 1 0.002542488 -0.001703068 0.000667783 20 1 0.002674312 0.009907481 -0.002106958 21 6 0.004007396 -0.008910290 -0.000642836 22 1 0.001750794 -0.001591277 0.000362114 23 1 -0.003913894 -0.003467290 -0.002101371 24 1 -0.001411063 -0.001408390 -0.000978195 ------------------------------------------------------------------- Cartesian Forces: Max 0.072114473 RMS 0.016967136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058230591 RMS 0.008657490 Search for a saddle point. Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01630 -0.00763 -0.00410 -0.00218 -0.00166 Eigenvalues --- -0.00007 0.00266 0.00606 0.00775 0.01018 Eigenvalues --- 0.01222 0.01581 0.01918 0.02366 0.02716 Eigenvalues --- 0.02936 0.03576 0.04035 0.04720 0.04859 Eigenvalues --- 0.06012 0.06297 0.06811 0.07408 0.08866 Eigenvalues --- 0.09350 0.09799 0.10315 0.10686 0.11137 Eigenvalues --- 0.11745 0.11922 0.12286 0.13716 0.14112 Eigenvalues --- 0.14867 0.14958 0.15936 0.16841 0.17860 Eigenvalues --- 0.21554 0.22184 0.28049 0.29231 0.29584 Eigenvalues --- 0.30350 0.30648 0.31468 0.32474 0.34813 Eigenvalues --- 0.35474 0.36674 0.37902 0.38138 0.39417 Eigenvalues --- 0.39934 0.40045 0.40327 0.40524 0.41408 Eigenvalues --- 0.43154 0.45794 0.46535 0.51149 0.82174 Eigenvalues --- 2.44899 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R17 R18 1 -0.38840 -0.37442 -0.31661 -0.31289 -0.29768 R10 R15 R11 A50 D30 1 -0.29743 -0.28053 -0.27732 0.08120 0.08063 RFO step: Lambda0=5.765481786D-02 Lambda=-2.11196873D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.279 Iteration 1 RMS(Cart)= 0.03098759 RMS(Int)= 0.00136341 Iteration 2 RMS(Cart)= 0.00122416 RMS(Int)= 0.00057995 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00057991 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00057991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04421 -0.00006 0.00000 0.00097 0.00097 2.04519 R2 2.48355 0.00469 0.00000 0.00444 0.00433 2.48788 R3 2.80195 0.00134 0.00000 0.00098 0.00086 2.80282 R4 2.04656 0.00011 0.00000 -0.00027 -0.00027 2.04629 R5 2.81046 -0.00048 0.00000 -0.00578 -0.00583 2.80463 R6 2.06163 0.00252 0.00000 -0.00019 -0.00014 2.06149 R7 2.07327 0.00062 0.00000 -0.00204 -0.00206 2.07121 R8 4.48641 -0.02516 0.00000 0.03367 0.03371 4.52011 R9 5.47732 -0.01827 0.00000 0.02394 0.02391 5.50123 R10 5.50297 -0.02206 0.00000 0.01765 0.01769 5.52066 R11 5.42750 -0.01881 0.00000 0.00867 0.00865 5.43615 R12 2.06936 0.00020 0.00000 -0.00208 -0.00229 2.06706 R13 2.06150 -0.00049 0.00000 -0.00534 -0.00512 2.05638 R14 4.59773 -0.01700 0.00000 0.15701 0.15611 4.75384 R15 5.50851 -0.01659 0.00000 0.10887 0.10898 5.61750 R16 5.00004 -0.00390 0.00000 0.00598 0.00630 5.00634 R17 5.51238 -0.01862 0.00000 0.13703 0.13776 5.65013 R18 5.67331 -0.01482 0.00000 0.12788 0.12711 5.80042 R19 2.82825 0.02641 0.00000 -0.01765 -0.01750 2.81075 R20 2.07553 -0.00108 0.00000 -0.00233 -0.00227 2.07326 R21 2.67176 0.01920 0.00000 0.00306 0.00306 2.67481 R22 2.06115 -0.00245 0.00000 -0.01319 -0.01322 2.04792 R23 2.68161 -0.01152 0.00000 -0.01835 -0.01839 2.66322 R24 2.76112 0.00741 0.00000 -0.00102 -0.00102 2.76010 R25 2.73883 0.00382 0.00000 -0.00501 -0.00471 2.73412 R26 2.03840 0.00079 0.00000 0.00004 0.00004 2.03845 R27 2.04649 -0.00053 0.00000 0.00022 0.00022 2.04670 R28 2.03524 -0.00412 0.00000 0.00001 0.00001 2.03526 R29 2.04018 -0.00010 0.00000 -0.00015 -0.00015 2.04003 R30 2.03545 -0.00862 0.00000 -0.01193 -0.01108 2.02437 R31 2.02016 -0.00020 0.00000 0.00082 0.00082 2.02098 A1 2.01349 0.00046 0.00000 -0.00347 -0.00344 2.01005 A2 1.93318 -0.00100 0.00000 -0.01067 -0.01062 1.92255 A3 2.33267 0.00025 0.00000 0.01570 0.01547 2.34814 A4 1.99758 0.00225 0.00000 0.00459 0.00469 2.00227 A5 2.33552 -0.00452 0.00000 -0.02037 -0.02055 2.31497 A6 1.94915 0.00215 0.00000 0.01547 0.01554 1.96469 A7 1.93686 -0.00267 0.00000 -0.00293 -0.00295 1.93392 A8 1.89864 -0.00322 0.00000 0.00702 0.00706 1.90569 A9 1.99026 0.00429 0.00000 0.01303 0.01288 2.00315 A10 2.18444 0.00292 0.00000 0.01708 0.01698 2.20142 A11 1.89352 -0.00084 0.00000 0.00389 0.00394 1.89746 A12 1.99389 0.00173 0.00000 -0.01405 -0.01402 1.97987 A13 1.47727 0.00171 0.00000 -0.01087 -0.01084 1.46643 A14 1.80451 0.00072 0.00000 0.04329 0.04521 1.84972 A15 1.96366 -0.00119 0.00000 -0.01402 -0.01427 1.94939 A16 1.92711 0.00121 0.00000 0.00197 0.00186 1.92897 A17 2.20088 0.00224 0.00000 0.00091 0.00070 2.20158 A18 1.52998 0.00094 0.00000 0.01066 0.01106 1.54104 A19 1.98819 0.00002 0.00000 -0.01206 -0.01485 1.97333 A20 1.51322 -0.00195 0.00000 -0.00291 -0.00229 1.51092 A21 2.91778 -0.00016 0.00000 -0.04945 -0.05100 2.86679 A22 1.93221 -0.00005 0.00000 -0.00662 -0.00681 1.92541 A23 1.15908 -0.00282 0.00000 -0.00742 -0.00826 1.15082 A24 1.12206 0.00325 0.00000 -0.02494 -0.02443 1.09764 A25 1.42180 0.00281 0.00000 -0.03465 -0.03426 1.38754 A26 1.94019 -0.00458 0.00000 0.00331 0.00345 1.94365 A27 1.92344 -0.01468 0.00000 -0.01135 -0.01141 1.91203 A28 0.62392 0.00272 0.00000 -0.00103 -0.00102 0.62290 A29 2.14693 -0.00211 0.00000 0.00886 0.00899 2.15593 A30 1.97261 0.00542 0.00000 -0.00910 -0.00917 1.96343 A31 1.56682 -0.01836 0.00000 -0.01027 -0.01028 1.55653 A32 2.07223 -0.00542 0.00000 -0.00129 -0.00132 2.07091 A33 1.50029 0.00222 0.00000 -0.00369 -0.00368 1.49661 A34 2.13057 -0.02185 0.00000 -0.00796 -0.00796 2.12261 A35 1.94294 -0.00669 0.00000 -0.00186 -0.00197 1.94097 A36 1.85481 0.03477 0.00000 0.00807 0.00814 1.86295 A37 1.92903 -0.01317 0.00000 0.00548 0.00544 1.93447 A38 1.99571 0.00129 0.00000 -0.01912 -0.01922 1.97649 A39 1.76716 -0.00295 0.00000 -0.00726 -0.00796 1.75921 A40 0.62885 0.00187 0.00000 -0.01906 -0.01917 0.60968 A41 1.99820 -0.00071 0.00000 -0.00424 -0.00387 1.99433 A42 1.51264 -0.00058 0.00000 -0.01464 -0.01445 1.49819 A43 2.06147 -0.00259 0.00000 -0.02084 -0.02221 2.03926 A44 2.25025 0.00308 0.00000 -0.02627 -0.02615 2.22410 A45 1.83865 -0.00045 0.00000 -0.01427 -0.01392 1.82473 A46 1.44316 -0.00400 0.00000 -0.00055 -0.00158 1.44159 A47 1.98700 -0.00325 0.00000 0.02379 0.02310 2.01010 A48 1.94926 0.00830 0.00000 0.00589 0.00688 1.95614 A49 1.91379 -0.00435 0.00000 0.01050 0.00969 1.92347 A50 1.85546 0.05823 0.00000 0.01592 0.01592 1.87138 A51 2.01542 0.00491 0.00000 -0.00046 0.00018 2.01560 A52 1.87373 -0.00486 0.00000 -0.00315 -0.00315 1.87058 A53 1.92510 -0.00160 0.00000 -0.00043 -0.00043 1.92467 A54 1.87752 0.01493 0.00000 0.00553 0.00553 1.88305 A55 1.90934 -0.00029 0.00000 0.00185 0.00185 1.91119 A56 1.89068 -0.00106 0.00000 0.00253 0.00253 1.89321 A57 1.98393 -0.00694 0.00000 -0.00616 -0.00615 1.97778 A58 1.85538 0.00180 0.00000 0.00103 0.00066 1.85604 A59 1.87233 0.00158 0.00000 -0.01669 -0.01665 1.85568 A60 1.93743 -0.00126 0.00000 -0.00573 -0.00541 1.93202 A61 1.94093 -0.00149 0.00000 -0.00143 -0.00108 1.93985 A62 1.92065 0.00061 0.00000 0.00754 0.00751 1.92816 A63 1.93520 -0.00113 0.00000 0.01397 0.01349 1.94869 A64 2.04944 -0.00478 0.00000 0.03546 0.03439 2.08383 D1 -0.02358 -0.00043 0.00000 -0.00402 -0.00377 -0.02735 D2 -3.11361 0.00268 0.00000 0.00376 0.00381 -3.10980 D3 3.01308 -0.00450 0.00000 0.01636 0.01687 3.02995 D4 -0.07695 -0.00139 0.00000 0.02414 0.02444 -0.05251 D5 -0.84651 0.00406 0.00000 0.02944 0.02941 -0.81710 D6 1.23539 -0.00061 0.00000 0.03688 0.03693 1.27232 D7 -2.99397 0.00305 0.00000 0.03340 0.03351 -2.96046 D8 2.92538 0.00043 0.00000 0.03534 0.03552 2.96089 D9 2.39648 0.00793 0.00000 0.00951 0.00928 2.40576 D10 -1.80481 0.00326 0.00000 0.01695 0.01681 -1.78800 D11 0.24902 0.00692 0.00000 0.01347 0.01338 0.26240 D12 -0.11483 0.00431 0.00000 0.01542 0.01539 -0.09943 D13 1.75915 -0.00608 0.00000 -0.01767 -0.01515 1.74400 D14 -2.37120 -0.00624 0.00000 -0.01191 -0.01185 -2.38305 D15 -0.19582 -0.00494 0.00000 -0.03449 -0.03457 -0.23039 D16 0.08779 -0.00484 0.00000 -0.04700 -0.04705 0.04074 D17 -1.26769 -0.00862 0.00000 -0.01142 -0.01228 -1.27997 D18 -1.33193 -0.00304 0.00000 -0.00984 -0.00749 -1.33942 D19 0.82090 -0.00320 0.00000 -0.00409 -0.00419 0.81671 D20 2.99628 -0.00190 0.00000 -0.02666 -0.02691 2.96937 D21 -3.00329 -0.00180 0.00000 -0.03918 -0.03939 -3.04268 D22 1.92441 -0.00558 0.00000 -0.00360 -0.00462 1.91979 D23 -0.07748 -0.00445 0.00000 -0.02005 -0.02033 -0.09781 D24 1.97431 0.02652 0.00000 -0.01517 -0.01533 1.95898 D25 0.27274 0.00539 0.00000 0.01347 0.01384 0.28658 D26 -1.82573 -0.00335 0.00000 0.02047 0.01981 -1.80592 D27 1.61399 0.00743 0.00000 0.01294 0.01406 1.62805 D28 -0.48447 -0.00130 0.00000 0.01994 0.02003 -0.46445 D29 1.95805 0.00364 0.00000 -0.04472 -0.04566 1.91238 D30 -0.65779 -0.00967 0.00000 -0.14533 -0.14266 -0.80045 D31 -2.30327 0.00256 0.00000 -0.06391 -0.06520 -2.36847 D32 -0.03206 0.00362 0.00000 -0.04761 -0.04797 -0.08004 D33 -0.25931 0.00201 0.00000 -0.04901 -0.04963 -0.30894 D34 -0.12619 -0.00096 0.00000 0.01077 0.01071 -0.11549 D35 -0.53394 -0.00271 0.00000 0.02359 0.02369 -0.51025 D36 0.15106 -0.00160 0.00000 0.00257 0.00286 0.15392 D37 -2.23663 0.00003 0.00000 0.03113 0.03133 -2.20530 D38 1.86748 0.00172 0.00000 -0.00671 -0.00697 1.86051 D39 -0.46268 -0.00121 0.00000 0.01420 0.01420 -0.44848 D40 -0.87042 -0.00296 0.00000 0.02702 0.02719 -0.84324 D41 -0.18543 -0.00185 0.00000 0.00600 0.00636 -0.17907 D42 -2.57311 -0.00022 0.00000 0.03455 0.03483 -2.53829 D43 1.53099 0.00147 0.00000 -0.00328 -0.00347 1.52752 D44 0.26371 -0.00011 0.00000 0.01333 0.01326 0.27697 D45 -0.14404 -0.00187 0.00000 0.02615 0.02624 -0.11780 D46 0.54096 -0.00075 0.00000 0.00513 0.00542 0.54638 D47 -1.84673 0.00088 0.00000 0.03369 0.03388 -1.81285 D48 2.25738 0.00257 0.00000 -0.00415 -0.00442 2.25296 D49 1.96258 -0.00392 0.00000 0.00706 0.00695 1.96953 D50 1.55483 -0.00568 0.00000 0.01989 0.01993 1.57476 D51 2.23983 -0.00456 0.00000 -0.00114 -0.00090 2.23894 D52 -0.14786 -0.00293 0.00000 0.02742 0.02757 -0.12029 D53 -2.32694 -0.00124 0.00000 -0.01042 -0.01073 -2.33767 D54 -2.21923 -0.00201 0.00000 0.01769 0.01756 -2.20168 D55 -2.62698 -0.00377 0.00000 0.03052 0.03054 -2.59644 D56 -1.94198 -0.00265 0.00000 0.00949 0.00972 -1.93227 D57 1.95352 -0.00102 0.00000 0.03805 0.03818 1.99170 D58 -0.22557 0.00066 0.00000 0.00022 -0.00012 -0.22568 D59 2.91960 -0.00943 0.00000 0.01539 0.01531 2.93491 D60 2.85061 -0.00037 0.00000 0.01053 0.01046 2.86107 D61 2.56781 -0.01304 0.00000 0.01899 0.01902 2.58682 D62 -1.25969 -0.00225 0.00000 0.01789 0.01794 -1.24175 D63 0.85065 0.00349 0.00000 0.02366 0.02372 0.87437 D64 1.07769 0.00124 0.00000 -0.01198 -0.01232 1.06536 D65 1.31859 0.00318 0.00000 -0.01118 -0.01082 1.30777 D66 1.19990 0.00048 0.00000 -0.01582 -0.01633 1.18357 D67 -1.05340 -0.00255 0.00000 0.01205 0.01173 -1.04167 D68 3.01049 -0.00115 0.00000 -0.03164 -0.03214 2.97835 D69 2.99858 0.00439 0.00000 -0.02978 -0.02978 2.96880 D70 -1.20559 0.00024 0.00000 -0.02968 -0.02967 -1.23527 D71 0.96707 0.00054 0.00000 -0.03392 -0.03392 0.93316 D72 3.03458 0.00010 0.00000 -0.02168 -0.02113 3.01346 D73 -1.17065 0.00010 0.00000 -0.03128 -0.03037 -1.20102 D74 0.94610 -0.00103 0.00000 -0.02823 -0.02758 0.91852 D75 0.53789 -0.00703 0.00000 0.05005 0.05066 0.58855 D76 2.55990 -0.00476 0.00000 0.04081 0.04133 2.60123 D77 -1.58026 -0.00582 0.00000 0.05936 0.05996 -1.52031 Item Value Threshold Converged? Maximum Force 0.058231 0.000450 NO RMS Force 0.008657 0.000300 NO Maximum Displacement 0.120686 0.001800 NO RMS Displacement 0.030911 0.001200 NO Predicted change in Energy= 9.302686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224690 1.196175 0.473253 2 1 0 -2.142836 0.918716 0.974576 3 6 0 -0.370794 0.212181 0.283871 4 1 0 -0.687668 -0.744796 0.679276 5 6 0 -1.195364 2.659591 0.233671 6 1 0 -2.142498 3.002753 -0.184934 7 1 0 -1.023076 3.176902 1.184463 8 6 0 0.986244 0.159985 -0.314804 9 1 0 1.686211 0.154325 0.525736 10 1 0 1.102928 -0.699051 -0.972526 11 6 0 0.566297 3.404959 -1.202419 12 6 0 1.484611 2.289955 -1.557069 13 1 0 1.099026 4.204874 -0.673261 14 1 0 2.533340 2.474910 -1.356085 15 8 0 0.017534 3.882963 -2.416449 16 8 0 1.311918 1.864928 -2.889624 17 6 0 1.085415 4.579399 -3.129129 18 1 0 0.721456 4.788756 -4.122755 19 1 0 1.326168 5.509332 -2.628829 20 1 0 1.923788 3.907848 -3.207241 21 6 0 -0.011270 1.384049 -3.223172 22 1 0 -0.016560 1.225265 -4.290957 23 1 0 -0.138259 0.460982 -2.694589 24 1 0 -0.754776 2.101838 -2.948004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082266 0.000000 3 C 1.316529 2.028891 0.000000 4 H 2.024403 2.229796 1.082848 0.000000 5 C 1.483187 2.115960 2.583070 3.470759 0.000000 6 H 2.130564 2.384884 3.338563 4.111875 1.090895 7 H 2.114177 2.529292 3.166403 3.968303 1.096038 8 C 2.565727 3.468331 1.484145 2.146813 3.362777 9 H 3.092175 3.930312 2.071983 2.543087 3.829508 10 H 3.331661 4.116231 2.140264 2.436550 4.244706 11 C 3.300642 4.273185 3.644314 4.725851 2.391941 12 C 3.557931 4.631187 3.338971 4.350833 3.244326 13 H 3.970695 4.901415 4.360971 5.433311 2.911126 14 H 4.370862 5.451637 4.030309 4.988396 4.057668 15 O 4.136705 4.995298 4.573528 5.612217 3.160838 16 O 4.265038 5.269030 3.954005 4.852427 4.083249 17 C 5.455268 6.376723 5.730768 6.781949 4.494001 18 H 6.149587 7.011716 6.446426 7.460921 5.214019 19 H 5.893480 6.789128 6.278798 7.356168 4.761623 20 H 5.550867 6.554383 5.577716 6.600895 4.809068 21 C 3.895028 4.730877 3.715088 4.496510 3.870252 22 H 4.915092 5.686903 4.699029 5.388390 4.890719 23 H 3.428712 4.206022 2.997865 3.624737 3.811307 24 H 3.570161 4.325867 3.763411 4.611398 3.260102 6 7 8 9 10 6 H 0.000000 7 H 1.777268 0.000000 8 C 4.229329 3.922621 0.000000 9 H 4.824686 4.112192 1.093843 0.000000 10 H 4.985623 4.918892 1.088189 1.820236 0.000000 11 C 2.921406 2.876686 3.390290 3.848031 4.145324 12 C 3.942937 3.819839 2.515624 2.989922 3.069451 13 H 3.491566 3.001863 4.062307 4.264894 4.913049 14 H 4.849090 4.426655 2.972650 3.105478 3.502460 15 O 3.228028 3.814179 4.383592 5.034250 4.925225 16 O 4.532436 4.875618 3.105252 3.838090 3.208259 17 C 4.644730 5.001980 5.240370 5.770639 5.702041 18 H 5.186374 5.814468 5.999677 6.634544 6.339203 19 H 4.928204 5.049789 5.838302 6.225512 6.429400 20 H 5.146671 5.339041 4.826143 5.299103 5.185680 21 C 4.048854 4.864701 3.309376 4.295110 3.262844 22 H 4.953635 5.899338 4.236771 5.219854 3.996027 23 H 4.095844 4.817278 2.649242 3.713923 2.419033 24 H 3.220556 4.278439 3.706169 4.670984 3.898532 11 12 13 14 15 11 C 0.000000 12 C 1.487383 0.000000 13 H 1.097120 2.143994 0.000000 14 H 2.181252 1.083714 2.348677 0.000000 15 O 1.415450 2.329919 2.076526 3.071851 0.000000 16 O 2.402978 1.409316 3.230006 2.053215 2.443724 17 C 2.315384 2.805759 2.484299 3.109509 1.460584 18 H 3.235326 3.661852 3.518877 4.036245 2.056076 19 H 2.653382 3.396787 2.361663 3.504976 2.098262 20 H 2.472851 2.352344 2.681327 2.419017 2.063923 21 C 2.915665 2.415414 3.961295 3.339316 2.626062 22 H 3.824899 3.295637 4.817710 4.083758 3.252430 23 H 3.374903 2.696813 4.430956 3.603463 3.436798 24 H 2.547632 2.642904 3.610236 3.672206 2.012814 16 17 18 19 20 16 O 0.000000 17 C 2.734414 0.000000 18 H 3.227698 1.078699 0.000000 19 H 3.653751 1.083068 1.765424 0.000000 20 H 2.156105 1.077011 1.749219 1.804567 0.000000 21 C 1.446833 3.379619 3.596966 4.377207 3.180293 22 H 2.034148 3.716774 3.642997 4.787360 3.483625 23 H 2.027835 4.318282 4.637715 5.256872 4.049165 24 H 2.081047 3.091508 3.283113 4.005398 3.240923 21 22 23 24 21 C 0.000000 22 H 1.079540 0.000000 23 H 1.071251 1.774072 0.000000 24 H 1.069457 1.765464 1.771078 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.439659 0.925305 0.399204 2 1 0 3.242000 1.415936 0.934769 3 6 0 2.699590 -0.303291 0.003937 4 1 0 3.695272 -0.655025 0.243644 5 6 0 1.305702 1.861879 0.207327 6 1 0 1.070783 2.381589 1.137255 7 1 0 1.576392 2.604552 -0.551925 8 6 0 1.915463 -1.297267 -0.770560 9 1 0 2.295735 -1.248677 -1.795024 10 1 0 1.986640 -2.292452 -0.336171 11 6 0 -0.702826 0.850299 -0.607474 12 6 0 -0.491002 -0.583997 -0.939493 13 1 0 -1.017134 1.419974 -1.490850 14 1 0 -0.783428 -0.873052 -1.942175 15 8 0 -1.696921 0.893206 0.399220 16 8 0 -1.087314 -1.440615 0.007496 17 6 0 -2.965023 0.532961 -0.229628 18 1 0 -3.684742 0.393582 0.561680 19 1 0 -3.298006 1.328058 -0.885356 20 1 0 -2.827872 -0.407759 -0.735777 21 6 0 -0.611758 -1.293997 1.366052 22 1 0 -1.248149 -1.914003 1.979245 23 1 0 0.397957 -1.651797 1.371860 24 1 0 -0.670396 -0.273008 1.678912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9355439 0.9132157 0.7545988 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 552.8490839161 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.937884273 A.U. after 14 cycles Convg = 0.3719D-08 -V/T = 2.0040 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 -0.002703979 0.003598338 0.003099590 2 1 -0.001526930 0.000240875 -0.002865803 3 6 0.001368772 -0.006015448 -0.003490032 4 1 -0.002357122 -0.001331670 -0.005614771 5 6 0.037704022 0.021272254 -0.024327903 6 1 0.013331807 0.003132518 -0.006602313 7 1 0.009549027 0.003015448 -0.014933427 8 6 0.007507439 0.052657887 -0.002722387 9 1 0.007392501 0.004008116 -0.016186459 10 1 0.005739788 0.010823674 -0.000207373 11 6 -0.039321964 -0.022851441 0.043118748 12 6 -0.014633775 -0.066829840 0.010622240 13 1 -0.014733933 -0.010990078 0.005845119 14 1 -0.007269819 -0.011645401 0.003363533 15 8 -0.003376663 0.027516694 0.011289886 16 8 0.011662579 0.001673502 0.016055372 17 6 -0.007159536 0.001054093 -0.010561136 18 1 -0.002418550 0.001014261 0.000392434 19 1 0.002237474 -0.001504542 0.000596052 20 1 0.002060023 0.009348058 -0.002457985 21 6 0.003951468 -0.007313905 -0.003123974 22 1 0.001304056 -0.000920632 0.000229652 23 1 -0.006412581 -0.006859673 0.000140225 24 1 -0.001894104 -0.003093087 -0.001659288 ------------------------------------------------------------------- Cartesian Forces: Max 0.066829840 RMS 0.015597589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051997360 RMS 0.008278395 Search for a saddle point. Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01674 -0.00843 -0.00392 -0.00244 -0.00167 Eigenvalues --- 0.00152 0.00233 0.00585 0.00794 0.01013 Eigenvalues --- 0.01318 0.01593 0.01915 0.02401 0.02750 Eigenvalues --- 0.02961 0.03454 0.04048 0.04722 0.04900 Eigenvalues --- 0.06181 0.06308 0.06856 0.07451 0.08865 Eigenvalues --- 0.09420 0.09819 0.10315 0.10685 0.11137 Eigenvalues --- 0.11735 0.11919 0.12289 0.13715 0.14112 Eigenvalues --- 0.14882 0.14974 0.15936 0.16857 0.17854 Eigenvalues --- 0.21553 0.22186 0.28076 0.29227 0.29603 Eigenvalues --- 0.30350 0.30656 0.31462 0.32500 0.34816 Eigenvalues --- 0.35467 0.36670 0.37899 0.38130 0.39417 Eigenvalues --- 0.39933 0.40044 0.40327 0.40525 0.41401 Eigenvalues --- 0.43151 0.45791 0.46526 0.51138 0.82316 Eigenvalues --- 2.45089 Eigenvectors required to have negative eigenvalues: R14 R8 R18 R17 R9 1 -0.38144 -0.36925 -0.33003 -0.30701 -0.29387 R15 R10 R11 D42 A21 1 -0.28268 -0.27266 -0.25246 -0.09823 0.09435 RFO step: Lambda0=5.046586211D-02 Lambda=-2.76943369D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.04579797 RMS(Int)= 0.00203731 Iteration 2 RMS(Cart)= 0.00160420 RMS(Int)= 0.00079406 Iteration 3 RMS(Cart)= 0.00001519 RMS(Int)= 0.00079396 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00079396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04519 -0.00009 0.00000 -0.00007 -0.00007 2.04511 R2 2.48788 0.00396 0.00000 0.00590 0.00581 2.49369 R3 2.80282 0.00020 0.00000 -0.00375 -0.00391 2.79890 R4 2.04629 -0.00018 0.00000 0.00065 0.00065 2.04694 R5 2.80463 -0.00139 0.00000 -0.00837 -0.00834 2.79629 R6 2.06149 0.00218 0.00000 -0.00021 -0.00016 2.06133 R7 2.07121 0.00047 0.00000 -0.00262 -0.00266 2.06855 R8 4.52011 -0.02410 0.00000 0.01577 0.01577 4.53588 R9 5.50123 -0.01759 0.00000 0.00352 0.00349 5.50472 R10 5.52066 -0.02155 0.00000 -0.00439 -0.00432 5.51634 R11 5.43615 -0.01834 0.00000 -0.01140 -0.01147 5.42468 R12 2.06706 -0.00013 0.00000 -0.00094 -0.00114 2.06592 R13 2.05638 0.00099 0.00000 -0.00262 -0.00199 2.05438 R14 4.75384 -0.01585 0.00000 0.14342 0.14193 4.89577 R15 5.61750 -0.01441 0.00000 0.09297 0.09258 5.71008 R16 5.00634 -0.00370 0.00000 0.07939 0.07946 5.08580 R17 5.65013 -0.01795 0.00000 0.10810 0.10970 5.75984 R18 5.80042 -0.01289 0.00000 0.14755 0.14629 5.94672 R19 2.81075 0.02653 0.00000 -0.01928 -0.01916 2.79158 R20 2.07326 -0.00072 0.00000 -0.00121 -0.00117 2.07209 R21 2.67481 0.01663 0.00000 0.00120 0.00120 2.67601 R22 2.04792 -0.00021 0.00000 -0.00527 -0.00487 2.04305 R23 2.66322 -0.00888 0.00000 -0.01934 -0.01895 2.64427 R24 2.76010 0.00674 0.00000 0.00056 0.00056 2.76066 R25 2.73412 0.00667 0.00000 -0.00212 -0.00126 2.73286 R26 2.03845 0.00065 0.00000 0.00063 0.00063 2.03907 R27 2.04670 -0.00052 0.00000 -0.00011 -0.00011 2.04659 R28 2.03526 -0.00405 0.00000 -0.00100 -0.00100 2.03425 R29 2.04003 -0.00010 0.00000 -0.00049 -0.00049 2.03955 R30 2.02437 -0.00542 0.00000 0.00305 0.00436 2.02873 R31 2.02098 -0.00119 0.00000 -0.00007 -0.00007 2.02091 A1 2.01005 0.00097 0.00000 -0.00004 -0.00004 2.01001 A2 1.92255 -0.00032 0.00000 -0.00142 -0.00141 1.92114 A3 2.34814 -0.00088 0.00000 0.00257 0.00244 2.35059 A4 2.00227 0.00101 0.00000 -0.00642 -0.00649 1.99578 A5 2.31497 -0.00222 0.00000 0.00614 0.00615 2.32112 A6 1.96469 0.00109 0.00000 0.00115 0.00106 1.96575 A7 1.93392 -0.00275 0.00000 -0.00129 -0.00128 1.93263 A8 1.90569 -0.00316 0.00000 0.01033 0.01033 1.91602 A9 2.00315 0.00445 0.00000 0.01064 0.01044 2.01358 A10 2.20142 0.00329 0.00000 0.01744 0.01726 2.21868 A11 1.89746 -0.00050 0.00000 0.00630 0.00630 1.90375 A12 1.97987 0.00143 0.00000 -0.01785 -0.01778 1.96209 A13 1.46643 0.00139 0.00000 -0.01435 -0.01427 1.45216 A14 1.84972 -0.00069 0.00000 0.02484 0.02725 1.87697 A15 1.94939 0.00094 0.00000 0.00455 0.00433 1.95372 A16 1.92897 0.00004 0.00000 -0.01084 -0.01076 1.91821 A17 2.20158 0.00098 0.00000 -0.02129 -0.02123 2.18035 A18 1.54104 0.00183 0.00000 0.04683 0.04753 1.58856 A19 1.97333 0.00041 0.00000 -0.01331 -0.01691 1.95642 A20 1.51092 -0.00211 0.00000 -0.01780 -0.01624 1.49468 A21 2.86679 0.00029 0.00000 -0.06700 -0.06966 2.79713 A22 1.92541 -0.00031 0.00000 0.01723 0.01709 1.94250 A23 1.15082 -0.00404 0.00000 -0.01685 -0.01771 1.13311 A24 1.09764 0.00444 0.00000 -0.01722 -0.01609 1.08155 A25 1.38754 0.00392 0.00000 -0.02629 -0.02542 1.36212 A26 1.94365 -0.00476 0.00000 0.01249 0.01259 1.95624 A27 1.91203 -0.01411 0.00000 -0.03064 -0.03068 1.88135 A28 0.62290 0.00265 0.00000 0.00191 0.00191 0.62481 A29 2.15593 -0.00240 0.00000 0.01788 0.01802 2.17394 A30 1.96343 0.00492 0.00000 -0.01244 -0.01249 1.95094 A31 1.55653 -0.01780 0.00000 -0.03115 -0.03109 1.52545 A32 2.07091 -0.00557 0.00000 0.00788 0.00774 2.07865 A33 1.49661 0.00192 0.00000 -0.00762 -0.00754 1.48907 A34 2.12261 -0.02113 0.00000 -0.02449 -0.02443 2.09818 A35 1.94097 -0.00588 0.00000 -0.00072 -0.00093 1.94004 A36 1.86295 0.03418 0.00000 0.01033 0.01051 1.87345 A37 1.93447 -0.01361 0.00000 0.01463 0.01447 1.94894 A38 1.97649 0.00121 0.00000 -0.01753 -0.01775 1.95874 A39 1.75921 -0.00351 0.00000 -0.00435 -0.00471 1.75450 A40 0.60968 0.00187 0.00000 -0.01766 -0.01797 0.59171 A41 1.99433 -0.00131 0.00000 -0.00120 -0.00047 1.99386 A42 1.49819 -0.00041 0.00000 -0.02454 -0.02404 1.47416 A43 2.03926 -0.00326 0.00000 -0.02204 -0.02388 2.01538 A44 2.22410 0.00342 0.00000 -0.02931 -0.02917 2.19492 A45 1.82473 -0.00074 0.00000 -0.01291 -0.01252 1.81221 A46 1.44159 -0.00468 0.00000 0.00134 0.00072 1.44231 A47 2.01010 -0.00383 0.00000 0.01914 0.01802 2.02812 A48 1.95614 0.01011 0.00000 0.02192 0.02308 1.97922 A49 1.92347 -0.00502 0.00000 -0.00291 -0.00375 1.91972 A50 1.87138 0.05200 0.00000 0.00512 0.00512 1.87650 A51 2.01560 0.00576 0.00000 0.01067 0.01145 2.02705 A52 1.87058 -0.00428 0.00000 -0.00247 -0.00247 1.86811 A53 1.92467 -0.00172 0.00000 0.00036 0.00036 1.92503 A54 1.88305 0.01409 0.00000 0.00223 0.00223 1.88529 A55 1.91119 -0.00045 0.00000 0.00007 0.00007 1.91126 A56 1.89321 -0.00112 0.00000 0.00451 0.00451 1.89772 A57 1.97778 -0.00634 0.00000 -0.00454 -0.00454 1.97323 A58 1.85604 0.00241 0.00000 -0.00058 -0.00081 1.85523 A59 1.85568 0.00121 0.00000 0.01095 0.01098 1.86667 A60 1.93202 -0.00022 0.00000 -0.00480 -0.00462 1.92740 A61 1.93985 -0.00083 0.00000 0.00339 0.00336 1.94321 A62 1.92816 -0.00006 0.00000 0.00132 0.00132 1.92948 A63 1.94869 -0.00224 0.00000 -0.00959 -0.00959 1.93910 A64 2.08383 -0.00477 0.00000 -0.00258 -0.00382 2.08001 D1 -0.02735 -0.00064 0.00000 0.00196 0.00211 -0.02524 D2 -3.10980 0.00220 0.00000 -0.01830 -0.01835 -3.12816 D3 3.02995 -0.00467 0.00000 0.02100 0.02142 3.05136 D4 -0.05251 -0.00183 0.00000 0.00074 0.00095 -0.05156 D5 -0.81710 0.00408 0.00000 0.01662 0.01654 -0.80056 D6 1.27232 -0.00024 0.00000 0.03018 0.03020 1.30252 D7 -2.96046 0.00325 0.00000 0.02545 0.02545 -2.93501 D8 2.96089 0.00058 0.00000 0.02698 0.02713 2.98802 D9 2.40576 0.00792 0.00000 -0.00177 -0.00210 2.40366 D10 -1.78800 0.00360 0.00000 0.01179 0.01156 -1.77645 D11 0.26240 0.00709 0.00000 0.00705 0.00681 0.26920 D12 -0.09943 0.00441 0.00000 0.00859 0.00849 -0.09095 D13 1.74400 -0.00677 0.00000 -0.00140 0.00157 1.74557 D14 -2.38305 -0.00616 0.00000 0.00149 0.00174 -2.38131 D15 -0.23039 -0.00431 0.00000 0.00828 0.00799 -0.22240 D16 0.04074 -0.00388 0.00000 0.01066 0.01026 0.05100 D17 -1.27997 -0.00999 0.00000 0.00344 0.00285 -1.27712 D18 -1.33942 -0.00398 0.00000 -0.02112 -0.01843 -1.35785 D19 0.81671 -0.00336 0.00000 -0.01824 -0.01826 0.79845 D20 2.96937 -0.00151 0.00000 -0.01145 -0.01201 2.95736 D21 -3.04268 -0.00108 0.00000 -0.00906 -0.00974 -3.05242 D22 1.91979 -0.00719 0.00000 -0.01628 -0.01715 1.90264 D23 -0.09781 -0.00431 0.00000 -0.02042 -0.02075 -0.11856 D24 1.95898 0.02609 0.00000 -0.01937 -0.01968 1.93930 D25 0.28658 0.00502 0.00000 -0.02594 -0.02566 0.26092 D26 -1.80592 -0.00540 0.00000 -0.04108 -0.04184 -1.84775 D27 1.62805 0.00949 0.00000 0.02968 0.03143 1.65948 D28 -0.46445 -0.00093 0.00000 0.01454 0.01525 -0.44919 D29 1.91238 0.00166 0.00000 -0.05856 -0.05984 1.85254 D30 -0.80045 -0.01021 0.00000 -0.15173 -0.14708 -0.94752 D31 -2.36847 0.00275 0.00000 -0.07311 -0.07520 -2.44366 D32 -0.08004 0.00383 0.00000 -0.02367 -0.02404 -0.10407 D33 -0.30894 0.00182 0.00000 -0.02930 -0.02992 -0.33886 D34 -0.11549 -0.00100 0.00000 0.02604 0.02584 -0.08965 D35 -0.51025 -0.00262 0.00000 0.03500 0.03549 -0.47476 D36 0.15392 -0.00193 0.00000 0.01877 0.01903 0.17296 D37 -2.20530 0.00054 0.00000 0.05572 0.05592 -2.14938 D38 1.86051 0.00183 0.00000 0.02367 0.02330 1.88381 D39 -0.44848 -0.00113 0.00000 0.02527 0.02513 -0.42334 D40 -0.84324 -0.00275 0.00000 0.03424 0.03478 -0.80846 D41 -0.17907 -0.00206 0.00000 0.01801 0.01833 -0.16074 D42 -2.53829 0.00041 0.00000 0.05496 0.05521 -2.48308 D43 1.52752 0.00170 0.00000 0.02291 0.02260 1.55012 D44 0.27697 -0.00026 0.00000 0.03195 0.03179 0.30876 D45 -0.11780 -0.00187 0.00000 0.04092 0.04144 -0.07635 D46 0.54638 -0.00118 0.00000 0.02468 0.02499 0.57137 D47 -1.81285 0.00129 0.00000 0.06164 0.06187 -1.75097 D48 2.25296 0.00258 0.00000 0.02959 0.02926 2.28222 D49 1.96953 -0.00396 0.00000 0.02577 0.02549 1.99501 D50 1.57476 -0.00558 0.00000 0.03474 0.03514 1.60990 D51 2.23894 -0.00489 0.00000 0.01850 0.01869 2.25762 D52 -0.12029 -0.00242 0.00000 0.05545 0.05557 -0.06472 D53 -2.33767 -0.00112 0.00000 0.02340 0.02296 -2.31471 D54 -2.20168 -0.00236 0.00000 0.04976 0.04948 -2.15220 D55 -2.59644 -0.00397 0.00000 0.05872 0.05913 -2.53731 D56 -1.93227 -0.00329 0.00000 0.04249 0.04268 -1.88959 D57 1.99170 -0.00081 0.00000 0.07944 0.07956 2.07126 D58 -0.22568 0.00048 0.00000 0.04739 0.04695 -0.17874 D59 2.93491 -0.00949 0.00000 -0.00713 -0.00716 2.92775 D60 2.86107 -0.00059 0.00000 -0.01307 -0.01321 2.84787 D61 2.58682 -0.01328 0.00000 -0.00041 -0.00045 2.58637 D62 -1.24175 -0.00290 0.00000 -0.00321 -0.00320 -1.24495 D63 0.87437 0.00346 0.00000 0.01092 0.01112 0.88549 D64 1.06536 0.00075 0.00000 -0.00918 -0.00991 1.05545 D65 1.30777 0.00242 0.00000 0.00273 0.00224 1.31000 D66 1.18357 -0.00001 0.00000 -0.02434 -0.02503 1.15854 D67 -1.04167 -0.00330 0.00000 0.00380 0.00312 -1.03855 D68 2.97835 -0.00218 0.00000 -0.03751 -0.03793 2.94042 D69 2.96880 0.00426 0.00000 0.01233 0.01233 2.98113 D70 -1.23527 0.00022 0.00000 0.01114 0.01114 -1.22412 D71 0.93316 0.00063 0.00000 0.00721 0.00721 0.94037 D72 3.01346 -0.00027 0.00000 -0.03274 -0.03267 2.98079 D73 -1.20102 0.00055 0.00000 -0.02372 -0.02372 -1.22474 D74 0.91852 -0.00154 0.00000 -0.03130 -0.03121 0.88731 D75 0.58855 -0.00800 0.00000 0.02302 0.02340 0.61195 D76 2.60123 -0.00488 0.00000 0.03025 0.03047 2.63170 D77 -1.52031 -0.00720 0.00000 0.02745 0.02765 -1.49266 Item Value Threshold Converged? Maximum Force 0.051997 0.000450 NO RMS Force 0.008278 0.000300 NO Maximum Displacement 0.211694 0.001800 NO RMS Displacement 0.046189 0.001200 NO Predicted change in Energy= 5.890520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231148 1.212320 0.501299 2 1 0 -2.161238 0.953003 0.990078 3 6 0 -0.399992 0.206028 0.306591 4 1 0 -0.753069 -0.744819 0.686770 5 6 0 -1.171464 2.673138 0.264327 6 1 0 -2.112801 3.035779 -0.150691 7 1 0 -0.971847 3.193402 1.206500 8 6 0 0.949037 0.113408 -0.294369 9 1 0 1.673144 0.084596 0.524173 10 1 0 1.042101 -0.746400 -0.953101 11 6 0 0.588177 3.407438 -1.193697 12 6 0 1.505814 2.307450 -1.554546 13 1 0 1.119839 4.210459 -0.669475 14 1 0 2.550250 2.461133 -1.321320 15 8 0 -0.007649 3.870327 -2.392039 16 8 0 1.369295 1.882249 -2.880660 17 6 0 1.020653 4.580622 -3.148510 18 1 0 0.609432 4.786506 -4.124633 19 1 0 1.271406 5.512917 -2.657739 20 1 0 1.865345 3.922853 -3.260966 21 6 0 0.063705 1.389920 -3.260723 22 1 0 0.087371 1.264880 -4.332477 23 1 0 -0.074116 0.449952 -2.760730 24 1 0 -0.695103 2.089682 -2.981067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082228 0.000000 3 C 1.319605 2.031530 0.000000 4 H 2.023203 2.226552 1.083194 0.000000 5 C 1.481116 2.113109 2.585263 3.469285 0.000000 6 H 2.127770 2.375217 3.339208 4.104038 1.090809 7 H 2.118780 2.545756 3.171949 3.978387 1.094629 8 C 2.567859 3.468217 1.479733 2.143910 3.370590 9 H 3.115638 3.959000 2.088057 2.569217 3.854849 10 H 3.334595 4.114036 2.138591 2.431422 4.251498 11 C 3.316851 4.283971 3.671017 4.751456 2.400284 12 C 3.593992 4.664430 3.392920 4.409354 3.257276 13 H 3.985812 4.912291 4.392956 5.468269 2.912974 14 H 4.379548 5.460323 4.054568 5.022197 4.050972 15 O 4.115017 4.958573 4.567672 5.597704 3.137516 16 O 4.318421 5.320787 4.012314 4.912481 4.119697 17 C 5.453180 6.357040 5.752654 6.798219 4.482335 18 H 6.128767 6.966536 6.452555 7.456645 5.186606 19 H 5.893847 6.773657 6.304276 7.378584 4.750834 20 H 5.575832 6.565421 5.627966 6.650404 4.817851 21 C 3.982587 4.817735 3.787129 4.561462 3.949463 22 H 5.010653 5.786458 4.783267 5.471569 4.969754 23 H 3.544117 4.321771 3.094213 3.711296 3.911227 24 H 3.630976 4.383102 3.800518 4.635815 3.331654 6 7 8 9 10 6 H 0.000000 7 H 1.780052 0.000000 8 C 4.235061 3.927947 0.000000 9 H 4.847505 4.138384 1.093239 0.000000 10 H 4.990205 4.923606 1.087133 1.808620 0.000000 11 C 2.919122 2.870616 3.433605 3.894806 4.185488 12 C 3.949133 3.814065 2.590727 3.047975 3.146867 13 H 3.478358 2.988117 4.117731 4.330553 4.965576 14 H 4.841966 4.396733 3.021643 3.134180 3.563477 15 O 3.186186 3.786475 4.407937 5.065681 4.948403 16 O 4.572565 4.889268 3.161379 3.862223 3.276025 17 C 4.603476 4.986035 5.301627 5.841968 5.761723 18 H 5.125214 5.784410 6.051785 6.697077 6.392094 19 H 4.886139 5.034350 5.902892 6.304969 6.491335 20 H 5.127022 5.342285 4.914488 5.394111 5.273130 21 C 4.137430 4.927575 3.348515 4.315044 3.293364 22 H 5.046204 5.959983 4.286569 5.243548 4.046843 23 H 4.201791 4.906257 2.691290 3.738581 2.438180 24 H 3.303936 4.339413 3.718494 4.681418 3.895367 11 12 13 14 15 11 C 0.000000 12 C 1.477242 0.000000 13 H 1.096503 2.133957 0.000000 14 H 2.182089 1.081138 2.351833 0.000000 15 O 1.416085 2.331212 2.086659 3.110484 0.000000 16 O 2.404618 1.399289 3.220579 2.039927 2.467221 17 C 2.320493 2.818406 2.508480 3.189126 1.460880 18 H 3.239238 3.681652 3.539839 4.127069 2.054763 19 H 2.653915 3.398088 2.381714 3.568591 2.098732 20 H 2.484031 2.377111 2.711885 2.523479 2.065406 21 C 2.935650 2.415073 3.973088 3.330418 2.629092 22 H 3.833183 3.288743 4.812484 4.069872 3.250028 23 H 3.411883 2.720544 4.465456 3.606112 3.440832 24 H 2.564757 2.631809 3.624247 3.664021 1.997560 16 17 18 19 20 16 O 0.000000 17 C 2.733955 0.000000 18 H 3.249549 1.079030 0.000000 19 H 3.638822 1.083008 1.765689 0.000000 20 H 2.134189 1.076481 1.751895 1.801374 0.000000 21 C 1.446168 3.333005 3.546964 4.338344 3.108321 22 H 2.032792 3.642380 3.566174 4.717255 3.372558 23 H 2.036981 4.290842 4.597083 5.239719 4.009088 24 H 2.077221 3.029296 3.206620 3.961090 3.161448 21 22 23 24 21 C 0.000000 22 H 1.079283 0.000000 23 H 1.073559 1.777800 0.000000 24 H 1.069422 1.766033 1.767170 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.450327 0.935741 0.410845 2 1 0 3.234852 1.433864 0.965471 3 6 0 2.722821 -0.301528 0.041701 4 1 0 3.710575 -0.644655 0.324394 5 6 0 1.318167 1.864001 0.186671 6 1 0 1.068132 2.396937 1.104998 7 1 0 1.582774 2.590711 -0.587982 8 6 0 1.964988 -1.316243 -0.723578 9 1 0 2.345226 -1.307754 -1.748526 10 1 0 2.033683 -2.301889 -0.270100 11 6 0 -0.698444 0.848621 -0.627976 12 6 0 -0.507091 -0.578087 -0.959840 13 1 0 -1.008186 1.421961 -1.509826 14 1 0 -0.750088 -0.869479 -1.972214 15 8 0 -1.664637 0.915753 0.405108 16 8 0 -1.121317 -1.447217 -0.051352 17 6 0 -2.958602 0.573255 -0.180146 18 1 0 -3.656277 0.466182 0.635998 19 1 0 -3.293206 1.363652 -0.840615 20 1 0 -2.858640 -0.376787 -0.676372 21 6 0 -0.684762 -1.344445 1.323515 22 1 0 -1.362461 -1.952774 1.902748 23 1 0 0.316747 -1.729034 1.363513 24 1 0 -0.719913 -0.327109 1.651317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9156038 0.9069982 0.7429680 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 551.1433427075 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.931966318 A.U. after 14 cycles Convg = 0.3778D-08 -V/T = 2.0039 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 -0.000818690 0.003291350 0.002053083 2 1 -0.001500552 0.000047649 -0.003266453 3 6 0.000477262 -0.006092349 -0.002213138 4 1 -0.002665842 -0.001206755 -0.005769673 5 6 0.036045584 0.019712124 -0.022592206 6 1 0.013332669 0.003120382 -0.006203233 7 1 0.009651930 0.002752056 -0.014577579 8 6 0.009827520 0.047675762 -0.002092486 9 1 0.005351535 0.005967447 -0.014605271 10 1 0.004534871 0.009441263 -0.000764367 11 6 -0.039022920 -0.022964026 0.041176315 12 6 -0.011980014 -0.060780106 0.009825885 13 1 -0.014912861 -0.009964694 0.005099385 14 1 -0.006880680 -0.010477603 0.004717337 15 8 -0.001670012 0.026949502 0.011352019 16 8 0.009422580 -0.000070085 0.014384518 17 6 -0.007263888 0.001833861 -0.009888106 18 1 -0.001988813 0.001018602 0.000525064 19 1 0.001819579 -0.001179066 0.000514343 20 1 0.001706758 0.008637013 -0.002415446 21 6 0.000938748 -0.007646725 -0.002650897 22 1 0.001249830 -0.001316296 0.000238711 23 1 -0.003830179 -0.005726583 -0.000549826 24 1 -0.001824417 -0.003022724 -0.002297978 ------------------------------------------------------------------- Cartesian Forces: Max 0.060780106 RMS 0.014603722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049338802 RMS 0.008019854 Search for a saddle point. Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01633 -0.00690 -0.00501 -0.00265 -0.00167 Eigenvalues --- 0.00149 0.00323 0.00584 0.00804 0.01005 Eigenvalues --- 0.01307 0.01603 0.01910 0.02385 0.02755 Eigenvalues --- 0.02966 0.03434 0.04049 0.04724 0.04923 Eigenvalues --- 0.06284 0.06337 0.06887 0.07505 0.08874 Eigenvalues --- 0.09474 0.09849 0.10314 0.10684 0.11137 Eigenvalues --- 0.11730 0.11922 0.12304 0.13723 0.14115 Eigenvalues --- 0.14893 0.15013 0.15936 0.16888 0.17848 Eigenvalues --- 0.21551 0.22188 0.28100 0.29238 0.29636 Eigenvalues --- 0.30347 0.30662 0.31464 0.32511 0.34805 Eigenvalues --- 0.35466 0.36661 0.37897 0.38128 0.39417 Eigenvalues --- 0.39935 0.40043 0.40327 0.40525 0.41398 Eigenvalues --- 0.43150 0.45803 0.46544 0.51150 0.82468 Eigenvalues --- 2.45219 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R10 R18 1 -0.39623 -0.35016 -0.31194 -0.30094 -0.28425 R11 R17 R15 D30 A21 1 -0.27294 -0.27120 -0.25670 0.13538 0.12153 RFO step: Lambda0=4.633588845D-02 Lambda=-2.51739611D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.04819550 RMS(Int)= 0.00344124 Iteration 2 RMS(Cart)= 0.00281546 RMS(Int)= 0.00177179 Iteration 3 RMS(Cart)= 0.00005809 RMS(Int)= 0.00177121 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00177121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04511 -0.00020 0.00000 0.00036 0.00036 2.04547 R2 2.49369 0.00247 0.00000 0.00629 0.00619 2.49988 R3 2.79890 0.00009 0.00000 -0.00538 -0.00570 2.79321 R4 2.04694 -0.00010 0.00000 -0.00008 -0.00008 2.04686 R5 2.79629 -0.00175 0.00000 -0.01179 -0.01161 2.78468 R6 2.06133 0.00214 0.00000 -0.00161 -0.00149 2.05984 R7 2.06855 0.00043 0.00000 -0.00450 -0.00457 2.06398 R8 4.53588 -0.02323 0.00000 0.04363 0.04356 4.57944 R9 5.50472 -0.01702 0.00000 0.01790 0.01776 5.52248 R10 5.51634 -0.02115 0.00000 0.01939 0.01946 5.53580 R11 5.42468 -0.01774 0.00000 0.00427 0.00421 5.42889 R12 2.06592 -0.00056 0.00000 -0.00483 -0.00465 2.06127 R13 2.05438 0.00131 0.00000 0.00201 0.00372 2.05810 R14 4.89577 -0.01453 0.00000 0.13645 0.13348 5.02925 R15 5.71008 -0.01312 0.00000 0.08298 0.08146 5.79154 R16 5.08580 -0.00346 0.00000 0.04930 0.04928 5.13508 R17 5.75984 -0.01701 0.00000 0.09750 0.10108 5.86092 R18 5.94672 -0.01188 0.00000 0.12451 0.12184 6.06856 R19 2.79158 0.02555 0.00000 -0.02258 -0.02247 2.76912 R20 2.07209 -0.00080 0.00000 -0.00285 -0.00270 2.06939 R21 2.67601 0.01522 0.00000 0.00156 0.00156 2.67757 R22 2.04305 -0.00005 0.00000 -0.00308 -0.00183 2.04122 R23 2.64427 -0.00564 0.00000 -0.01480 -0.01391 2.63037 R24 2.76066 0.00682 0.00000 -0.00021 -0.00021 2.76045 R25 2.73286 0.00738 0.00000 0.00214 0.00430 2.73716 R26 2.03907 0.00048 0.00000 0.00006 0.00006 2.03914 R27 2.04659 -0.00036 0.00000 0.00010 0.00010 2.04669 R28 2.03425 -0.00369 0.00000 -0.00005 -0.00005 2.03421 R29 2.03955 -0.00006 0.00000 -0.00017 -0.00017 2.03938 R30 2.02873 -0.00618 0.00000 0.00202 0.00466 2.03339 R31 2.02091 -0.00128 0.00000 0.00114 0.00114 2.02206 A1 2.01001 0.00035 0.00000 -0.00388 -0.00396 2.00605 A2 1.92114 -0.00051 0.00000 -0.00466 -0.00473 1.91641 A3 2.35059 -0.00002 0.00000 0.01016 0.00987 2.36045 A4 1.99578 0.00126 0.00000 -0.00211 -0.00234 1.99344 A5 2.32112 -0.00288 0.00000 -0.00753 -0.00729 2.31383 A6 1.96575 0.00154 0.00000 0.01036 0.01011 1.97586 A7 1.93263 -0.00245 0.00000 0.00207 0.00208 1.93471 A8 1.91602 -0.00301 0.00000 0.01355 0.01361 1.92964 A9 2.01358 0.00432 0.00000 0.00739 0.00697 2.02055 A10 2.21868 0.00339 0.00000 0.01244 0.01205 2.23074 A11 1.90375 -0.00039 0.00000 0.00859 0.00850 1.91225 A12 1.96209 0.00096 0.00000 -0.01734 -0.01720 1.94489 A13 1.45216 0.00130 0.00000 -0.01919 -0.01904 1.43312 A14 1.87697 -0.00068 0.00000 0.05538 0.05851 1.93548 A15 1.95372 0.00073 0.00000 -0.01139 -0.01142 1.94230 A16 1.91821 0.00031 0.00000 0.00430 0.00409 1.92230 A17 2.18035 0.00090 0.00000 -0.00788 -0.00817 2.17218 A18 1.58856 0.00289 0.00000 0.05944 0.06035 1.64892 A19 1.95642 0.00058 0.00000 -0.02658 -0.03293 1.92349 A20 1.49468 -0.00227 0.00000 -0.02649 -0.02236 1.47232 A21 2.79713 -0.00088 0.00000 -0.10238 -0.10777 2.68936 A22 1.94250 -0.00005 0.00000 0.01453 0.01419 1.95669 A23 1.13311 -0.00504 0.00000 -0.03869 -0.04042 1.09269 A24 1.08155 0.00447 0.00000 -0.01772 -0.01570 1.06585 A25 1.36212 0.00387 0.00000 -0.02543 -0.02366 1.33847 A26 1.95624 -0.00524 0.00000 0.01150 0.01157 1.96781 A27 1.88135 -0.01312 0.00000 -0.02559 -0.02559 1.85576 A28 0.62481 0.00262 0.00000 -0.00045 -0.00048 0.62433 A29 2.17394 -0.00279 0.00000 0.01483 0.01492 2.18886 A30 1.95094 0.00453 0.00000 -0.01753 -0.01754 1.93341 A31 1.52545 -0.01695 0.00000 -0.02462 -0.02457 1.50088 A32 2.07865 -0.00604 0.00000 0.00786 0.00765 2.08630 A33 1.48907 0.00182 0.00000 -0.01312 -0.01304 1.47603 A34 2.09818 -0.02004 0.00000 -0.02214 -0.02205 2.07613 A35 1.94004 -0.00510 0.00000 0.00327 0.00307 1.94311 A36 1.87345 0.03379 0.00000 0.01041 0.01061 1.88407 A37 1.94894 -0.01474 0.00000 0.01268 0.01243 1.96137 A38 1.95874 0.00137 0.00000 -0.02106 -0.02090 1.93785 A39 1.75450 -0.00425 0.00000 -0.00651 -0.00724 1.74726 A40 0.59171 0.00169 0.00000 -0.01770 -0.01843 0.57327 A41 1.99386 -0.00099 0.00000 0.00956 0.01080 2.00466 A42 1.47416 -0.00050 0.00000 -0.03385 -0.03217 1.44198 A43 2.01538 -0.00429 0.00000 -0.03563 -0.03922 1.97616 A44 2.19492 0.00346 0.00000 -0.03433 -0.03377 2.16115 A45 1.81221 -0.00027 0.00000 -0.00743 -0.00692 1.80529 A46 1.44231 -0.00541 0.00000 -0.00647 -0.00733 1.43498 A47 2.02812 -0.00477 0.00000 0.01512 0.01299 2.04112 A48 1.97922 0.01060 0.00000 0.02730 0.02896 2.00818 A49 1.91972 -0.00414 0.00000 0.00163 0.00086 1.92058 A50 1.87650 0.04934 0.00000 0.01202 0.01202 1.88852 A51 2.02705 0.00650 0.00000 0.01505 0.01647 2.04352 A52 1.86811 -0.00360 0.00000 -0.00063 -0.00064 1.86747 A53 1.92503 -0.00196 0.00000 -0.00085 -0.00085 1.92418 A54 1.88529 0.01315 0.00000 0.00360 0.00360 1.88889 A55 1.91126 -0.00059 0.00000 0.00032 0.00032 1.91158 A56 1.89772 -0.00113 0.00000 0.00414 0.00413 1.90185 A57 1.97323 -0.00566 0.00000 -0.00621 -0.00621 1.96703 A58 1.85523 0.00272 0.00000 -0.00090 -0.00134 1.85390 A59 1.86667 0.00011 0.00000 -0.00699 -0.00689 1.85978 A60 1.92740 0.00031 0.00000 -0.00330 -0.00294 1.92446 A61 1.94321 -0.00091 0.00000 -0.00235 -0.00261 1.94060 A62 1.92948 -0.00021 0.00000 0.00624 0.00623 1.93571 A63 1.93910 -0.00181 0.00000 0.00643 0.00660 1.94569 A64 2.08001 -0.00322 0.00000 0.01859 0.01615 2.09616 D1 -0.02524 -0.00051 0.00000 -0.00149 -0.00116 -0.02640 D2 -3.12816 0.00228 0.00000 -0.02747 -0.02742 3.12761 D3 3.05136 -0.00446 0.00000 0.03466 0.03538 3.08674 D4 -0.05156 -0.00166 0.00000 0.00868 0.00912 -0.04244 D5 -0.80056 0.00412 0.00000 0.02067 0.02057 -0.77999 D6 1.30252 0.00011 0.00000 0.04152 0.04167 1.34419 D7 -2.93501 0.00349 0.00000 0.03032 0.03042 -2.90460 D8 2.98802 0.00094 0.00000 0.03243 0.03269 3.02071 D9 2.40366 0.00790 0.00000 -0.01415 -0.01464 2.38902 D10 -1.77645 0.00388 0.00000 0.00670 0.00646 -1.76998 D11 0.26920 0.00726 0.00000 -0.00450 -0.00479 0.26442 D12 -0.09095 0.00471 0.00000 -0.00239 -0.00251 -0.09346 D13 1.74557 -0.00670 0.00000 0.01850 0.02493 1.77050 D14 -2.38131 -0.00597 0.00000 0.01609 0.01646 -2.36485 D15 -0.22240 -0.00438 0.00000 0.00637 0.00578 -0.21662 D16 0.05100 -0.00364 0.00000 0.01459 0.01398 0.06498 D17 -1.27712 -0.01033 0.00000 0.00215 -0.00034 -1.27746 D18 -1.35785 -0.00394 0.00000 -0.00694 -0.00092 -1.35877 D19 0.79845 -0.00321 0.00000 -0.00934 -0.00939 0.78906 D20 2.95736 -0.00162 0.00000 -0.01907 -0.02007 2.93730 D21 -3.05242 -0.00088 0.00000 -0.01084 -0.01187 -3.06429 D22 1.90264 -0.00757 0.00000 -0.02329 -0.02619 1.87646 D23 -0.11856 -0.00435 0.00000 -0.01528 -0.01571 -0.13427 D24 1.93930 0.02574 0.00000 -0.01198 -0.01233 1.92697 D25 0.26092 0.00499 0.00000 -0.02656 -0.02608 0.23484 D26 -1.84775 -0.00559 0.00000 -0.04510 -0.04624 -1.89399 D27 1.65948 0.01040 0.00000 0.03538 0.03821 1.69769 D28 -0.44919 -0.00018 0.00000 0.01684 0.01805 -0.43114 D29 1.85254 0.00110 0.00000 -0.05057 -0.05344 1.79910 D30 -0.94752 -0.01050 0.00000 -0.20690 -0.19372 -1.14124 D31 -2.44366 0.00140 0.00000 -0.08602 -0.09110 -2.53477 D32 -0.10407 0.00326 0.00000 -0.02528 -0.02662 -0.13070 D33 -0.33886 0.00139 0.00000 -0.03103 -0.03286 -0.37172 D34 -0.08965 -0.00081 0.00000 0.02642 0.02603 -0.06362 D35 -0.47476 -0.00237 0.00000 0.03682 0.03855 -0.43621 D36 0.17296 -0.00156 0.00000 0.02749 0.02744 0.20040 D37 -2.14938 0.00117 0.00000 0.06542 0.06559 -2.08379 D38 1.88381 0.00138 0.00000 0.02181 0.02118 1.90499 D39 -0.42334 -0.00075 0.00000 0.02697 0.02664 -0.39671 D40 -0.80846 -0.00231 0.00000 0.03737 0.03915 -0.76930 D41 -0.16074 -0.00150 0.00000 0.02804 0.02804 -0.13270 D42 -2.48308 0.00124 0.00000 0.06597 0.06619 -2.41688 D43 1.55012 0.00144 0.00000 0.02237 0.02178 1.57190 D44 0.30876 -0.00023 0.00000 0.03064 0.03022 0.33898 D45 -0.07635 -0.00179 0.00000 0.04104 0.04274 -0.03362 D46 0.57137 -0.00098 0.00000 0.03170 0.03162 0.60299 D47 -1.75097 0.00176 0.00000 0.06964 0.06978 -1.68120 D48 2.28222 0.00197 0.00000 0.02603 0.02537 2.30758 D49 1.99501 -0.00382 0.00000 0.02003 0.01947 2.01449 D50 1.60990 -0.00538 0.00000 0.03043 0.03199 1.64189 D51 2.25762 -0.00458 0.00000 0.02110 0.02088 2.27850 D52 -0.06472 -0.00184 0.00000 0.05903 0.05903 -0.00569 D53 -2.31471 -0.00163 0.00000 0.01542 0.01462 -2.30009 D54 -2.15220 -0.00300 0.00000 0.04456 0.04402 -2.10818 D55 -2.53731 -0.00456 0.00000 0.05496 0.05654 -2.48077 D56 -1.88959 -0.00375 0.00000 0.04562 0.04542 -1.84417 D57 2.07126 -0.00101 0.00000 0.08356 0.08358 2.15483 D58 -0.17874 -0.00081 0.00000 0.03995 0.03916 -0.13957 D59 2.92775 -0.00938 0.00000 -0.00199 -0.00204 2.92570 D60 2.84787 -0.00067 0.00000 -0.00554 -0.00564 2.84223 D61 2.58637 -0.01362 0.00000 0.00323 0.00325 2.58962 D62 -1.24495 -0.00395 0.00000 0.00329 0.00326 -1.24169 D63 0.88549 0.00308 0.00000 0.02210 0.02226 0.90775 D64 1.05545 0.00052 0.00000 -0.01033 -0.01125 1.04420 D65 1.31000 0.00201 0.00000 0.01218 0.01027 1.32027 D66 1.15854 -0.00040 0.00000 -0.03054 -0.03166 1.12688 D67 -1.03855 -0.00345 0.00000 0.00589 0.00468 -1.03386 D68 2.94042 -0.00232 0.00000 -0.04078 -0.04161 2.89881 D69 2.98113 0.00394 0.00000 -0.01249 -0.01249 2.96864 D70 -1.22412 0.00000 0.00000 -0.01295 -0.01295 -1.23707 D71 0.94037 0.00045 0.00000 -0.01883 -0.01883 0.92154 D72 2.98079 0.00041 0.00000 -0.00557 -0.00563 2.97516 D73 -1.22474 0.00080 0.00000 -0.01228 -0.01276 -1.23750 D74 0.88731 -0.00115 0.00000 -0.01070 -0.01069 0.87661 D75 0.61195 -0.00779 0.00000 0.01964 0.02052 0.63246 D76 2.63170 -0.00495 0.00000 0.01327 0.01360 2.64531 D77 -1.49266 -0.00719 0.00000 0.02432 0.02462 -1.46804 Item Value Threshold Converged? Maximum Force 0.049339 0.000450 NO RMS Force 0.008020 0.000300 NO Maximum Displacement 0.226009 0.001800 NO RMS Displacement 0.049145 0.001200 NO Predicted change in Energy= 5.373737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235128 1.227915 0.543639 2 1 0 -2.178075 0.985093 1.016409 3 6 0 -0.432658 0.196633 0.337447 4 1 0 -0.822530 -0.748272 0.695731 5 6 0 -1.153571 2.684858 0.308163 6 1 0 -2.088870 3.064313 -0.103385 7 1 0 -0.922457 3.211166 1.236878 8 6 0 0.902191 0.079090 -0.275599 9 1 0 1.675892 -0.000353 0.489171 10 1 0 0.952952 -0.772964 -0.952036 11 6 0 0.611575 3.413777 -1.183644 12 6 0 1.525417 2.329341 -1.552631 13 1 0 1.138648 4.217812 -0.659324 14 1 0 2.563710 2.450239 -1.280436 15 8 0 -0.026857 3.867554 -2.364373 16 8 0 1.425371 1.897285 -2.872022 17 6 0 0.958641 4.585310 -3.169023 18 1 0 0.507334 4.767261 -4.132141 19 1 0 1.207708 5.530075 -2.701686 20 1 0 1.815925 3.947448 -3.299227 21 6 0 0.139183 1.390470 -3.304282 22 1 0 0.206970 1.269736 -4.374555 23 1 0 0.002574 0.442503 -2.813848 24 1 0 -0.636803 2.080550 -3.046230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082416 0.000000 3 C 1.322882 2.032029 0.000000 4 H 2.024521 2.223711 1.083150 0.000000 5 C 1.478101 2.107231 2.590722 3.470761 0.000000 6 H 2.125999 2.363272 3.340803 4.096097 1.090019 7 H 2.124059 2.565265 3.183754 3.997496 1.092211 8 C 2.561071 3.460949 1.473589 2.145385 3.370010 9 H 3.160007 4.012748 2.123159 2.616135 3.904995 10 H 3.320881 4.094980 2.126686 2.422412 4.240527 11 C 3.342426 4.303590 3.708659 4.786581 2.423335 12 C 3.637045 4.703491 3.457585 4.476572 3.281147 13 H 4.002677 4.925364 4.430851 5.508575 2.922371 14 H 4.387767 5.468700 4.083443 5.059875 4.049306 15 O 4.109033 4.936194 4.576043 5.594925 3.132204 16 O 4.380987 5.379295 4.079850 4.978041 4.169507 17 C 5.465216 6.349676 5.787187 6.823195 4.490432 18 H 6.117684 6.929919 6.461535 7.449697 5.177963 19 H 5.916769 6.778246 6.353954 7.421722 4.767608 20 H 5.610027 6.584246 5.687718 6.706036 4.839969 21 C 4.089212 4.919592 3.874847 4.636725 4.049248 22 H 5.125430 5.901861 4.874796 5.553381 5.077548 23 H 3.663536 4.440777 3.190695 3.796826 4.013948 24 H 3.737932 4.481136 3.878155 4.694572 3.447345 6 7 8 9 10 6 H 0.000000 7 H 1.782805 0.000000 8 C 4.229381 3.927700 0.000000 9 H 4.890474 4.198134 1.090779 0.000000 10 H 4.969666 4.917498 1.089100 1.787917 0.000000 11 C 2.929418 2.872844 3.468305 3.948084 4.207015 12 C 3.962773 3.814585 2.661362 3.101463 3.211343 13 H 3.472248 2.976084 4.163194 4.404610 5.002800 14 H 4.838289 4.366834 3.064749 3.150418 3.618207 15 O 3.163726 3.768548 4.424767 5.099291 4.948649 16 O 4.623548 4.911378 3.212625 3.867998 3.322613 17 C 4.582455 4.983850 5.355475 5.909750 5.798807 18 H 5.086372 5.769930 6.083401 6.741824 6.403572 19 H 4.868118 5.042541 5.974318 6.402062 6.546333 20 H 5.122573 5.349494 4.994139 5.473271 5.341939 21 C 4.244020 5.006410 3.387450 4.322748 3.297837 22 H 5.170521 6.044248 4.324628 5.237050 4.054967 23 H 4.312149 4.992950 2.717367 3.729082 2.418041 24 H 3.425875 4.439020 3.748432 4.709329 3.880143 11 12 13 14 15 11 C 0.000000 12 C 1.465353 0.000000 13 H 1.095076 2.124597 0.000000 14 H 2.179130 1.080167 2.353911 0.000000 15 O 1.416908 2.331218 2.094821 3.145590 0.000000 16 O 2.410939 1.391931 3.219175 2.033401 2.499726 17 C 2.331238 2.832553 2.542841 3.271321 1.460767 18 H 3.245985 3.692399 3.572241 4.210640 2.054224 19 H 2.671805 3.415547 2.428588 3.652956 2.098072 20 H 2.492178 2.398595 2.738774 2.622276 2.067892 21 C 2.968842 2.423097 3.998574 3.331275 2.654608 22 H 3.865557 3.290033 4.833438 4.064651 3.293048 23 H 3.443387 2.733107 4.492838 3.597468 3.454543 24 H 2.608671 2.639683 3.662982 3.673960 2.007572 16 17 18 19 20 16 O 0.000000 17 C 2.744363 0.000000 18 H 3.266106 1.079065 0.000000 19 H 3.643289 1.083060 1.765959 0.000000 20 H 2.130306 1.076456 1.754494 1.797691 0.000000 21 C 1.448444 3.301031 3.496226 4.317545 3.057715 22 H 2.033698 3.607125 3.518759 4.685132 3.303817 23 H 2.035713 4.266505 4.549308 5.229562 3.975987 24 H 2.077618 2.972263 3.115553 3.926850 3.092764 21 22 23 24 21 C 0.000000 22 H 1.079193 0.000000 23 H 1.076025 1.778173 0.000000 24 H 1.070026 1.770260 1.773697 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.474572 0.937505 0.414838 2 1 0 3.242907 1.435093 0.992499 3 6 0 2.753038 -0.309972 0.073848 4 1 0 3.727314 -0.652811 0.400132 5 6 0 1.350002 1.865698 0.172796 6 1 0 1.090299 2.406245 1.083018 7 1 0 1.603245 2.577708 -0.615769 8 6 0 2.000820 -1.329309 -0.678870 9 1 0 2.366293 -1.404526 -1.703843 10 1 0 2.052237 -2.300609 -0.188900 11 6 0 -0.694357 0.853348 -0.644698 12 6 0 -0.530039 -0.563469 -0.980684 13 1 0 -0.992923 1.438496 -1.520855 14 1 0 -0.720080 -0.848877 -2.004983 15 8 0 -1.634452 0.945478 0.411410 16 8 0 -1.159266 -1.451903 -0.113371 17 6 0 -2.954967 0.623398 -0.123700 18 1 0 -3.621649 0.525734 0.719139 19 1 0 -3.302298 1.420455 -0.769519 20 1 0 -2.890854 -0.324005 -0.630724 21 6 0 -0.762471 -1.406965 1.278937 22 1 0 -1.463945 -2.029732 1.812560 23 1 0 0.232933 -1.812742 1.327359 24 1 0 -0.793319 -0.400446 1.640772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8893092 0.8970595 0.7285399 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 548.7000927063 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.926472398 A.U. after 14 cycles Convg = 0.7662D-08 -V/T = 2.0039 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 -0.001816896 0.002617325 0.001177875 2 1 -0.001686227 -0.000042253 -0.003729809 3 6 0.002485971 -0.002583987 0.000598632 4 1 -0.002746536 -0.000942840 -0.006042946 5 6 0.034294875 0.017146579 -0.020099756 6 1 0.012819825 0.002897322 -0.005742601 7 1 0.010032520 0.002793447 -0.013932371 8 6 0.012614221 0.036241759 -0.007308844 9 1 0.001845655 0.009744512 -0.010095365 10 1 0.003702806 0.009126434 -0.000603733 11 6 -0.036860618 -0.022234837 0.036498367 12 6 -0.009807979 -0.054278589 0.009179572 13 1 -0.014610225 -0.008953033 0.004752161 14 1 -0.007414739 -0.010118453 0.005143175 15 8 -0.001932917 0.024091382 0.010424843 16 8 0.007508548 0.000462767 0.013104456 17 6 -0.006460689 0.002127014 -0.007861464 18 1 -0.001808904 0.000942451 0.000552725 19 1 0.001514595 -0.000944931 0.000425002 20 1 0.001152527 0.007962444 -0.002593379 21 6 0.001680704 -0.008127263 -0.001045525 22 1 0.001177650 -0.000925878 0.000298677 23 1 -0.004143762 -0.003733814 -0.000958314 24 1 -0.001540407 -0.003267558 -0.002141376 ------------------------------------------------------------------- Cartesian Forces: Max 0.054278589 RMS 0.013088827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044328376 RMS 0.007460818 Search for a saddle point. Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01607 -0.00726 -0.00388 -0.00241 -0.00109 Eigenvalues --- 0.00138 0.00299 0.00609 0.00779 0.01020 Eigenvalues --- 0.01362 0.01606 0.01906 0.02397 0.02786 Eigenvalues --- 0.02984 0.03352 0.04056 0.04723 0.04918 Eigenvalues --- 0.06296 0.06454 0.06939 0.07563 0.08872 Eigenvalues --- 0.09551 0.09907 0.10314 0.10683 0.11137 Eigenvalues --- 0.11728 0.11920 0.12321 0.13719 0.14114 Eigenvalues --- 0.14904 0.15047 0.15937 0.16930 0.17845 Eigenvalues --- 0.21550 0.22191 0.28140 0.29265 0.29677 Eigenvalues --- 0.30343 0.30682 0.31465 0.32530 0.34786 Eigenvalues --- 0.35457 0.36658 0.37897 0.38129 0.39417 Eigenvalues --- 0.39938 0.40042 0.40327 0.40525 0.41396 Eigenvalues --- 0.43149 0.45823 0.46577 0.51172 0.82640 Eigenvalues --- 2.45461 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R10 R18 1 -0.41517 -0.34992 -0.32802 -0.31220 -0.29759 R11 R17 R15 D42 A21 1 -0.27966 -0.27059 -0.24619 -0.10035 0.10028 RFO step: Lambda0=4.169867531D-02 Lambda=-2.43318213D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.05559156 RMS(Int)= 0.00147906 Iteration 2 RMS(Cart)= 0.00168295 RMS(Int)= 0.00047859 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00047859 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04547 -0.00015 0.00000 0.00015 0.00015 2.04562 R2 2.49988 0.00137 0.00000 0.00872 0.00885 2.50873 R3 2.79321 -0.00100 0.00000 -0.01034 -0.01025 2.78296 R4 2.04686 -0.00019 0.00000 0.00079 0.00079 2.04764 R5 2.78468 -0.00218 0.00000 -0.00829 -0.00821 2.77647 R6 2.05984 0.00197 0.00000 -0.00233 -0.00219 2.05765 R7 2.06398 0.00045 0.00000 -0.00497 -0.00473 2.05925 R8 4.57944 -0.02170 0.00000 0.07487 0.07487 4.65431 R9 5.52248 -0.01617 0.00000 0.04340 0.04339 5.56587 R10 5.53580 -0.02004 0.00000 0.04229 0.04231 5.57810 R11 5.42889 -0.01692 0.00000 0.01880 0.01862 5.44750 R12 2.06127 -0.00052 0.00000 -0.00187 -0.00171 2.05957 R13 2.05810 0.00068 0.00000 0.00014 0.00064 2.05874 R14 5.02925 -0.01372 0.00000 0.13157 0.13082 5.16007 R15 5.79154 -0.01252 0.00000 0.06340 0.06293 5.85447 R16 5.13508 -0.00356 0.00000 0.03802 0.03806 5.17314 R17 5.86092 -0.01478 0.00000 0.08871 0.08942 5.95034 R18 6.06856 -0.01124 0.00000 0.14239 0.14143 6.20999 R19 2.76912 0.02300 0.00000 -0.02742 -0.02754 2.74157 R20 2.06939 -0.00074 0.00000 -0.00250 -0.00247 2.06693 R21 2.67757 0.01355 0.00000 0.00154 0.00154 2.67911 R22 2.04122 -0.00039 0.00000 -0.00182 -0.00121 2.04001 R23 2.63037 -0.00507 0.00000 -0.02358 -0.02331 2.60706 R24 2.76045 0.00640 0.00000 -0.00117 -0.00117 2.75928 R25 2.73716 0.00640 0.00000 0.00351 0.00438 2.74155 R26 2.03914 0.00042 0.00000 0.00086 0.00086 2.04000 R27 2.04669 -0.00029 0.00000 -0.00005 -0.00005 2.04663 R28 2.03421 -0.00349 0.00000 0.00031 0.00031 2.03452 R29 2.03938 -0.00012 0.00000 -0.00057 -0.00057 2.03881 R30 2.03339 -0.00652 0.00000 0.00275 0.00375 2.03714 R31 2.02206 -0.00151 0.00000 0.00112 0.00112 2.02318 A1 2.00605 0.00070 0.00000 -0.00278 -0.00287 2.00318 A2 1.91641 -0.00015 0.00000 0.00080 0.00071 1.91712 A3 2.36045 -0.00061 0.00000 0.00250 0.00243 2.36288 A4 1.99344 0.00077 0.00000 -0.01081 -0.01094 1.98250 A5 2.31383 -0.00155 0.00000 0.01225 0.01207 2.32589 A6 1.97586 0.00076 0.00000 -0.00113 -0.00125 1.97461 A7 1.93471 -0.00237 0.00000 0.00741 0.00725 1.94196 A8 1.92964 -0.00263 0.00000 0.02202 0.02188 1.95151 A9 2.02055 0.00412 0.00000 -0.00094 -0.00105 2.01951 A10 2.23074 0.00344 0.00000 0.00576 0.00554 2.23628 A11 1.91225 -0.00006 0.00000 0.01374 0.01337 1.92563 A12 1.94489 0.00066 0.00000 -0.02242 -0.02232 1.92257 A13 1.43312 0.00093 0.00000 -0.02547 -0.02536 1.40777 A14 1.93548 -0.00201 0.00000 0.02293 0.02361 1.95909 A15 1.94230 0.00122 0.00000 -0.00090 -0.00078 1.94152 A16 1.92230 -0.00025 0.00000 -0.00782 -0.00778 1.91452 A17 2.17218 0.00003 0.00000 -0.02041 -0.02062 2.15156 A18 1.64892 0.00348 0.00000 0.05909 0.05956 1.70848 A19 1.92349 0.00096 0.00000 -0.00642 -0.00758 1.91591 A20 1.47232 -0.00133 0.00000 -0.02441 -0.02314 1.44918 A21 2.68936 -0.00074 0.00000 -0.08109 -0.08232 2.60705 A22 1.95669 0.00036 0.00000 0.02536 0.02498 1.98166 A23 1.09269 -0.00511 0.00000 -0.02518 -0.02411 1.06858 A24 1.06585 0.00436 0.00000 -0.01096 -0.01049 1.05536 A25 1.33847 0.00363 0.00000 -0.01777 -0.01751 1.32095 A26 1.96781 -0.00497 0.00000 0.01045 0.01044 1.97825 A27 1.85576 -0.01232 0.00000 -0.03689 -0.03693 1.81883 A28 0.62433 0.00256 0.00000 -0.00174 -0.00178 0.62255 A29 2.18886 -0.00261 0.00000 0.01588 0.01587 2.20473 A30 1.93341 0.00394 0.00000 -0.02144 -0.02133 1.91208 A31 1.50088 -0.01603 0.00000 -0.03450 -0.03447 1.46641 A32 2.08630 -0.00582 0.00000 0.00277 0.00252 2.08882 A33 1.47603 0.00143 0.00000 -0.01441 -0.01419 1.46184 A34 2.07613 -0.01872 0.00000 -0.03264 -0.03258 2.04355 A35 1.94311 -0.00456 0.00000 0.00127 0.00102 1.94413 A36 1.88407 0.03202 0.00000 0.02466 0.02480 1.90887 A37 1.96137 -0.01462 0.00000 0.01370 0.01314 1.97451 A38 1.93785 0.00136 0.00000 -0.01470 -0.01481 1.92304 A39 1.74726 -0.00429 0.00000 -0.01113 -0.01133 1.73593 A40 0.57327 0.00147 0.00000 -0.01353 -0.01344 0.55983 A41 2.00466 -0.00107 0.00000 -0.00044 -0.00037 2.00429 A42 1.44198 -0.00028 0.00000 -0.03647 -0.03575 1.40623 A43 1.97616 -0.00437 0.00000 -0.03015 -0.03105 1.94511 A44 2.16115 0.00321 0.00000 -0.02671 -0.02650 2.13466 A45 1.80529 -0.00004 0.00000 -0.01895 -0.01909 1.78620 A46 1.43498 -0.00520 0.00000 -0.00623 -0.00638 1.42860 A47 2.04112 -0.00491 0.00000 0.00982 0.00843 2.04955 A48 2.00818 0.01031 0.00000 0.03044 0.03099 2.03917 A49 1.92058 -0.00382 0.00000 0.00668 0.00578 1.92636 A50 1.88852 0.04433 0.00000 0.01285 0.01285 1.90137 A51 2.04352 0.00651 0.00000 0.01563 0.01592 2.05944 A52 1.86747 -0.00336 0.00000 -0.00346 -0.00346 1.86401 A53 1.92418 -0.00195 0.00000 0.00201 0.00201 1.92619 A54 1.88889 0.01227 0.00000 0.00329 0.00329 1.89218 A55 1.91158 -0.00063 0.00000 -0.00129 -0.00129 1.91029 A56 1.90185 -0.00116 0.00000 0.00523 0.00524 1.90709 A57 1.96703 -0.00501 0.00000 -0.00562 -0.00562 1.96141 A58 1.85390 0.00224 0.00000 -0.00317 -0.00338 1.85051 A59 1.85978 0.00064 0.00000 0.00175 0.00195 1.86173 A60 1.92446 0.00040 0.00000 0.00046 0.00057 1.92503 A61 1.94060 -0.00085 0.00000 0.00219 0.00223 1.94283 A62 1.93571 -0.00019 0.00000 0.00113 0.00113 1.93685 A63 1.94569 -0.00199 0.00000 -0.00237 -0.00251 1.94319 A64 2.09616 -0.00343 0.00000 0.00309 0.00202 2.09818 D1 -0.02640 -0.00044 0.00000 0.00065 0.00067 -0.02573 D2 3.12761 0.00192 0.00000 -0.03424 -0.03426 3.09335 D3 3.08674 -0.00404 0.00000 0.02756 0.02773 3.11447 D4 -0.04244 -0.00169 0.00000 -0.00733 -0.00720 -0.04963 D5 -0.77999 0.00399 0.00000 0.02186 0.02162 -0.75837 D6 1.34419 0.00053 0.00000 0.05923 0.05943 1.40362 D7 -2.90460 0.00361 0.00000 0.03813 0.03806 -2.86654 D8 3.02071 0.00121 0.00000 0.04564 0.04574 3.06645 D9 2.38902 0.00746 0.00000 -0.00403 -0.00445 2.38457 D10 -1.76998 0.00399 0.00000 0.03333 0.03335 -1.73663 D11 0.26442 0.00708 0.00000 0.01224 0.01198 0.27640 D12 -0.09346 0.00467 0.00000 0.01975 0.01967 -0.07379 D13 1.77050 -0.00630 0.00000 -0.00465 -0.00362 1.76688 D14 -2.36485 -0.00563 0.00000 0.00281 0.00309 -2.36176 D15 -0.21662 -0.00389 0.00000 0.01070 0.01050 -0.20612 D16 0.06498 -0.00309 0.00000 0.01986 0.01920 0.08418 D17 -1.27746 -0.00990 0.00000 -0.00070 0.00000 -1.27746 D18 -1.35877 -0.00397 0.00000 -0.03921 -0.03837 -1.39714 D19 0.78906 -0.00329 0.00000 -0.03176 -0.03167 0.75740 D20 2.93730 -0.00155 0.00000 -0.02386 -0.02426 2.91304 D21 -3.06429 -0.00075 0.00000 -0.01470 -0.01555 -3.07985 D22 1.87646 -0.00756 0.00000 -0.03527 -0.03475 1.84170 D23 -0.13427 -0.00442 0.00000 -0.02616 -0.02654 -0.16081 D24 1.92697 0.02405 0.00000 -0.01361 -0.01411 1.91286 D25 0.23484 0.00421 0.00000 -0.02816 -0.02807 0.20677 D26 -1.89399 -0.00596 0.00000 -0.05063 -0.05103 -1.94502 D27 1.69769 0.01048 0.00000 0.04391 0.04463 1.74232 D28 -0.43114 0.00031 0.00000 0.02144 0.02167 -0.40947 D29 1.79910 -0.00003 0.00000 -0.07544 -0.07590 1.72321 D30 -1.14124 -0.00799 0.00000 -0.10271 -0.09981 -1.24105 D31 -2.53477 0.00015 0.00000 -0.10451 -0.10625 -2.64101 D32 -0.13070 0.00275 0.00000 -0.03466 -0.03474 -0.16543 D33 -0.37172 0.00100 0.00000 -0.04184 -0.04192 -0.41364 D34 -0.06362 -0.00040 0.00000 0.02824 0.02816 -0.03546 D35 -0.43621 -0.00194 0.00000 0.03702 0.03742 -0.39879 D36 0.20040 -0.00110 0.00000 0.02382 0.02397 0.22437 D37 -2.08379 0.00146 0.00000 0.07716 0.07735 -2.00644 D38 1.90499 0.00142 0.00000 0.02303 0.02257 1.92756 D39 -0.39671 -0.00027 0.00000 0.03264 0.03271 -0.36400 D40 -0.76930 -0.00180 0.00000 0.04141 0.04197 -0.72734 D41 -0.13270 -0.00096 0.00000 0.02821 0.02852 -0.10418 D42 -2.41688 0.00159 0.00000 0.08155 0.08190 -2.33499 D43 1.57190 0.00155 0.00000 0.02742 0.02711 1.59901 D44 0.33898 0.00020 0.00000 0.03264 0.03241 0.37139 D45 -0.03362 -0.00134 0.00000 0.04141 0.04167 0.00805 D46 0.60299 -0.00050 0.00000 0.02821 0.02822 0.63121 D47 -1.68120 0.00206 0.00000 0.08156 0.08160 -1.59960 D48 2.30758 0.00202 0.00000 0.02743 0.02681 2.33440 D49 2.01449 -0.00344 0.00000 0.01687 0.01665 2.03113 D50 1.64189 -0.00498 0.00000 0.02565 0.02591 1.66780 D51 2.27850 -0.00414 0.00000 0.01244 0.01246 2.29096 D52 -0.00569 -0.00158 0.00000 0.06579 0.06584 0.06015 D53 -2.30009 -0.00162 0.00000 0.01166 0.01105 -2.28904 D54 -2.10818 -0.00278 0.00000 0.05183 0.05171 -2.05647 D55 -2.48077 -0.00432 0.00000 0.06061 0.06096 -2.41981 D56 -1.84417 -0.00348 0.00000 0.04740 0.04751 -1.79665 D57 2.15483 -0.00092 0.00000 0.10075 0.10089 2.25573 D58 -0.13957 -0.00096 0.00000 0.04662 0.04611 -0.09346 D59 2.92570 -0.00901 0.00000 -0.00992 -0.00980 2.91590 D60 2.84223 -0.00086 0.00000 -0.01329 -0.01333 2.82890 D61 2.58962 -0.01325 0.00000 -0.00200 -0.00194 2.58768 D62 -1.24169 -0.00447 0.00000 -0.00482 -0.00521 -1.24690 D63 0.90775 0.00269 0.00000 0.02311 0.02336 0.93111 D64 1.04420 0.00003 0.00000 -0.01627 -0.01659 1.02761 D65 1.32027 0.00099 0.00000 -0.00658 -0.00738 1.31289 D66 1.12688 -0.00100 0.00000 -0.03390 -0.03399 1.09289 D67 -1.03386 -0.00366 0.00000 -0.00574 -0.00576 -1.03962 D68 2.89881 -0.00258 0.00000 -0.05669 -0.05701 2.84180 D69 2.96864 0.00370 0.00000 0.04913 0.04913 3.01777 D70 -1.23707 -0.00013 0.00000 0.04665 0.04665 -1.19042 D71 0.92154 0.00052 0.00000 0.04313 0.04313 0.96467 D72 2.97516 -0.00004 0.00000 -0.02593 -0.02579 2.94937 D73 -1.23750 0.00041 0.00000 -0.02412 -0.02393 -1.26143 D74 0.87661 -0.00137 0.00000 -0.02565 -0.02544 0.85117 D75 0.63246 -0.00709 0.00000 0.03145 0.03181 0.66427 D76 2.64531 -0.00450 0.00000 0.02980 0.03005 2.67536 D77 -1.46804 -0.00684 0.00000 0.03115 0.03133 -1.43671 Item Value Threshold Converged? Maximum Force 0.044328 0.000450 NO RMS Force 0.007461 0.000300 NO Maximum Displacement 0.281380 0.001800 NO RMS Displacement 0.055834 0.001200 NO Predicted change in Energy= 4.578716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247133 1.248381 0.575753 2 1 0 -2.203573 1.015086 1.025855 3 6 0 -0.464478 0.198636 0.356858 4 1 0 -0.894502 -0.739322 0.687658 5 6 0 -1.139454 2.700423 0.354942 6 1 0 -2.063272 3.107420 -0.053137 7 1 0 -0.863009 3.229253 1.266742 8 6 0 0.857633 0.040397 -0.264163 9 1 0 1.651598 -0.060552 0.475605 10 1 0 0.875550 -0.811772 -0.942663 11 6 0 0.646461 3.417900 -1.181899 12 6 0 1.550946 2.345885 -1.552638 13 1 0 1.172513 4.219680 -0.655827 14 1 0 2.578185 2.428397 -1.231163 15 8 0 -0.046012 3.868441 -2.334043 16 8 0 1.490277 1.903255 -2.857890 17 6 0 0.883597 4.600265 -3.189783 18 1 0 0.358434 4.816373 -4.107858 19 1 0 1.180203 5.528360 -2.716899 20 1 0 1.723974 3.961972 -3.403005 21 6 0 0.228668 1.372755 -3.339165 22 1 0 0.335790 1.273178 -4.408096 23 1 0 0.096908 0.412458 -2.867393 24 1 0 -0.572162 2.039973 -3.094795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082495 0.000000 3 C 1.327565 2.034355 0.000000 4 H 2.021839 2.214947 1.083566 0.000000 5 C 1.472678 2.103054 2.591242 3.464469 0.000000 6 H 2.125468 2.358341 3.344438 4.088059 1.088860 7 H 2.132809 2.599553 3.189256 4.010725 1.089708 8 C 2.568019 3.461957 1.469246 2.141005 3.383399 9 H 3.182135 4.040064 2.135195 2.643543 3.927788 10 H 3.324996 4.085764 2.122581 2.407546 4.252003 11 C 3.373700 4.332480 3.737060 4.811684 2.462954 12 C 3.682908 4.745110 3.509813 4.529641 3.317049 13 H 4.024934 4.949286 4.458034 5.537978 2.945333 14 H 4.392089 5.473279 4.092853 5.076994 4.050996 15 O 4.095646 4.907710 4.569850 5.575131 3.128981 16 O 4.439840 5.432941 4.130545 5.024072 4.227677 17 C 5.473061 6.336854 5.811222 6.834279 4.501912 18 H 6.102838 6.882490 6.475675 7.445306 5.161153 19 H 5.920451 6.769622 6.368588 7.428273 4.776426 20 H 5.658760 6.612454 5.752268 6.759593 4.890081 21 C 4.185695 5.009703 3.939492 4.683768 4.157029 22 H 5.229245 6.003565 4.949733 5.615202 5.186512 23 H 3.789520 4.562099 3.279736 3.866249 4.140871 24 H 3.815118 4.548807 3.913570 4.704820 3.557907 6 7 8 9 10 6 H 0.000000 7 H 1.788171 0.000000 8 C 4.240619 3.933584 0.000000 9 H 4.910793 4.215681 1.089875 0.000000 10 H 4.978755 4.922798 1.089438 1.782713 0.000000 11 C 2.951805 2.882695 3.506331 3.982116 4.242622 12 C 3.986354 3.815288 2.730590 3.148784 3.286187 13 H 3.474286 2.969944 4.209389 4.453095 5.048363 14 H 4.836521 4.326975 3.098053 3.156975 3.671634 15 O 3.138633 3.747225 4.444648 5.119862 4.968864 16 O 4.684481 4.930397 3.255442 3.872306 3.378958 17 C 4.555345 4.979048 5.417778 5.978972 5.860013 18 H 5.022543 5.735608 6.150865 6.816510 6.477800 19 H 4.845277 5.032892 6.019776 6.453699 6.590751 20 H 5.127875 5.388496 5.097217 5.588341 5.437070 21 C 4.365780 5.084558 3.409753 4.316431 3.306636 22 H 5.299586 6.121041 4.354797 5.230748 4.080146 23 H 4.455248 5.093804 2.737506 3.717047 2.410313 24 H 3.551695 4.530120 3.749013 4.701603 3.854866 11 12 13 14 15 11 C 0.000000 12 C 1.450779 0.000000 13 H 1.093771 2.111538 0.000000 14 H 2.170967 1.079524 2.348536 0.000000 15 O 1.417725 2.340737 2.103469 3.190059 0.000000 16 O 2.411457 1.379596 3.211835 2.026218 2.548834 17 C 2.342183 2.864931 2.578614 3.380063 1.460147 18 H 3.255753 3.748940 3.596566 4.347999 2.051481 19 H 2.663672 3.408974 2.441459 3.711001 2.098932 20 H 2.527916 2.462830 2.813807 2.792565 2.069850 21 C 3.001828 2.426331 4.024442 3.328406 2.704472 22 H 3.886476 3.283435 4.843708 4.056571 3.344078 23 H 3.489352 2.753351 4.532426 3.591377 3.499814 24 H 2.653846 2.641859 3.707233 3.680853 2.049115 16 17 18 19 20 16 O 0.000000 17 C 2.784255 0.000000 18 H 3.365969 1.079519 0.000000 19 H 3.641073 1.083031 1.765502 0.000000 20 H 2.142447 1.076622 1.758272 1.794436 0.000000 21 C 1.450763 3.296675 3.530756 4.308328 2.990662 22 H 2.032972 3.585231 3.555965 4.656152 3.188554 23 H 2.040598 4.273235 4.582752 5.231503 3.941227 24 H 2.080498 2.946752 3.098500 3.922044 3.010201 21 22 23 24 21 C 0.000000 22 H 1.078890 0.000000 23 H 1.078007 1.780918 0.000000 24 H 1.070619 1.771189 1.774308 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.490937 0.950732 0.420184 2 1 0 3.243108 1.444663 1.021903 3 6 0 2.769207 -0.308562 0.105270 4 1 0 3.727606 -0.647667 0.480231 5 6 0 1.380247 1.878566 0.147653 6 1 0 1.103594 2.436577 1.040794 7 1 0 1.614366 2.561856 -0.668291 8 6 0 2.035258 -1.348938 -0.627957 9 1 0 2.393063 -1.463032 -1.651083 10 1 0 2.085908 -2.306497 -0.110859 11 6 0 -0.700477 0.843884 -0.668535 12 6 0 -0.552547 -0.560809 -0.999766 13 1 0 -0.988805 1.432075 -1.544453 14 1 0 -0.678854 -0.843900 -2.033826 15 8 0 -1.604610 0.978780 0.415111 16 8 0 -1.186163 -1.465653 -0.173283 17 6 0 -2.954853 0.681361 -0.054373 18 1 0 -3.592520 0.669602 0.816606 19 1 0 -3.293494 1.449238 -0.738949 20 1 0 -2.950605 -0.296500 -0.504800 21 6 0 -0.820542 -1.477718 1.230601 22 1 0 -1.552567 -2.098180 1.723723 23 1 0 0.164574 -1.911461 1.289867 24 1 0 -0.832578 -0.482883 1.626053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8486735 0.8896682 0.7142859 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 545.9429362619 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.921808456 A.U. after 14 cycles Convg = 0.8741D-08 -V/T = 2.0038 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 -0.000742731 0.004591822 0.000943024 2 1 -0.002000636 -0.000235172 -0.005011051 3 6 0.003225613 -0.004422938 0.000751451 4 1 -0.003407671 -0.000729223 -0.006969059 5 6 0.030417220 0.012751173 -0.015786697 6 1 0.011947833 0.002612536 -0.004726836 7 1 0.010952773 0.002647091 -0.013862601 8 6 0.011343346 0.029998614 -0.005365080 9 1 0.001489213 0.012112041 -0.009029095 10 1 0.002966957 0.007655584 0.000626978 11 6 -0.031743817 -0.021256456 0.030860966 12 6 -0.007463827 -0.041877277 0.010441610 13 1 -0.014899862 -0.007924680 0.004776015 14 1 -0.008241515 -0.009951711 0.005333357 15 8 -0.001345844 0.019227520 0.009429143 16 8 0.004498809 -0.001173025 0.008174382 17 6 -0.006405510 0.001449526 -0.007257107 18 1 -0.001331740 0.000910952 0.000787390 19 1 0.001334306 -0.000745421 0.000396537 20 1 0.001105564 0.006723741 -0.001679914 21 6 0.001515064 -0.006871463 -0.000311224 22 1 0.000977936 -0.001086355 0.000330829 23 1 -0.003114180 -0.002065178 -0.001272357 24 1 -0.001077301 -0.002341700 -0.001580661 ------------------------------------------------------------------- Cartesian Forces: Max 0.041877277 RMS 0.011140646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036267045 RMS 0.006281593 Search for a saddle point. Step number 16 out of a maximum of 144 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 --- -0.01970 -0.00665 -0.00271 -0.00245 -0.00008 Eigenvalues --- 0.00115 0.00323 0.00597 0.00867 0.01009 Eigenvalues --- 0.01337 0.01614 0.01908 0.02376 0.02784 Eigenvalues --- 0.02968 0.03342 0.04086 0.04715 0.04907 Eigenvalues --- 0.06290 0.06472 0.06957 0.07572 0.08825 Eigenvalues --- 0.09552 0.09906 0.10309 0.10683 0.11136 Eigenvalues --- 0.11715 0.11912 0.12318 0.13732 0.14096 Eigenvalues --- 0.14899 0.15053 0.15935 0.16943 0.17820 Eigenvalues --- 0.21546 0.22191 0.28123 0.29250 0.29670 Eigenvalues --- 0.30313 0.30673 0.31443 0.32487 0.34741 Eigenvalues --- 0.35433 0.36630 0.37890 0.38123 0.39417 Eigenvalues --- 0.39939 0.40040 0.40326 0.40524 0.41391 Eigenvalues --- 0.43141 0.45825 0.46569 0.51172 0.82664 Eigenvalues --- 2.45270 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R10 R18 1 -0.43531 -0.34767 -0.32700 -0.32319 -0.29426 R11 R17 R15 D42 A21 1 -0.26353 -0.24599 -0.22791 -0.11906 0.10585 RFO step: Lambda0=3.220793498D-02 Lambda=-2.68550093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.06797004 RMS(Int)= 0.00172709 Iteration 2 RMS(Cart)= 0.00235214 RMS(Int)= 0.00046633 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00046633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04562 -0.00027 0.00000 0.00002 0.00002 2.04564 R2 2.50873 0.00095 0.00000 0.01987 0.02032 2.52905 R3 2.78296 -0.00284 0.00000 -0.01770 -0.01746 2.76550 R4 2.04764 -0.00014 0.00000 -0.00053 -0.00053 2.04711 R5 2.77647 -0.00357 0.00000 -0.01028 -0.00988 2.76659 R6 2.05765 0.00140 0.00000 -0.00261 -0.00200 2.05564 R7 2.05925 0.00026 0.00000 -0.00343 -0.00192 2.05733 R8 4.65431 -0.01912 0.00000 0.12131 0.12105 4.77536 R9 5.56587 -0.01521 0.00000 0.06588 0.06557 5.63145 R10 5.57810 -0.01804 0.00000 0.07583 0.07592 5.65402 R11 5.44750 -0.01609 0.00000 0.02421 0.02339 5.47089 R12 2.05957 -0.00076 0.00000 -0.00269 -0.00239 2.05718 R13 2.05874 -0.00001 0.00000 -0.00047 -0.00023 2.05851 R14 5.16007 -0.01190 0.00000 0.10851 0.10848 5.26855 R15 5.85447 -0.01153 0.00000 0.02897 0.02872 5.88319 R16 5.17314 -0.00290 0.00000 0.02329 0.02343 5.19657 R17 5.95034 -0.01340 0.00000 0.04676 0.04663 5.99697 R18 6.20999 -0.00983 0.00000 0.11112 0.11088 6.32087 R19 2.74157 0.01590 0.00000 -0.03863 -0.03911 2.70247 R20 2.06693 -0.00087 0.00000 -0.00260 -0.00214 2.06479 R21 2.67911 0.01064 0.00000 -0.00299 -0.00299 2.67612 R22 2.04001 -0.00119 0.00000 -0.00429 -0.00391 2.03609 R23 2.60706 -0.00143 0.00000 -0.01486 -0.01492 2.59214 R24 2.75928 0.00535 0.00000 -0.00239 -0.00239 2.75689 R25 2.74155 0.00464 0.00000 0.00281 0.00308 2.74463 R26 2.04000 0.00016 0.00000 -0.00058 -0.00058 2.03942 R27 2.04663 -0.00010 0.00000 0.00016 0.00016 2.04679 R28 2.03452 -0.00279 0.00000 0.00181 0.00181 2.03633 R29 2.03881 -0.00013 0.00000 -0.00039 -0.00039 2.03842 R30 2.03714 -0.00609 0.00000 0.00145 0.00182 2.03896 R31 2.02318 -0.00101 0.00000 0.00196 0.00196 2.02514 A1 2.00318 0.00046 0.00000 -0.00385 -0.00376 1.99942 A2 1.91712 -0.00015 0.00000 0.00544 0.00553 1.92265 A3 2.36288 -0.00032 0.00000 -0.00155 -0.00221 2.36067 A4 1.98250 0.00101 0.00000 -0.00636 -0.00628 1.97622 A5 2.32589 -0.00214 0.00000 -0.00536 -0.00578 2.32011 A6 1.97461 0.00116 0.00000 0.01127 0.01134 1.98595 A7 1.94196 -0.00201 0.00000 0.01161 0.01119 1.95316 A8 1.95151 -0.00165 0.00000 0.03620 0.03587 1.98738 A9 2.01951 0.00351 0.00000 -0.00387 -0.00431 2.01519 A10 2.23628 0.00335 0.00000 0.01456 0.01361 2.24990 A11 1.92563 0.00016 0.00000 0.02221 0.02121 1.94684 A12 1.92257 0.00014 0.00000 -0.04119 -0.04091 1.88166 A13 1.40777 0.00012 0.00000 -0.04461 -0.04407 1.36369 A14 1.95909 -0.00141 0.00000 0.03191 0.03211 1.99120 A15 1.94152 0.00040 0.00000 -0.01332 -0.01297 1.92854 A16 1.91452 0.00021 0.00000 0.00970 0.00958 1.92410 A17 2.15156 0.00036 0.00000 0.00346 0.00303 2.15459 A18 1.70848 0.00302 0.00000 0.03810 0.03835 1.74683 A19 1.91591 0.00080 0.00000 -0.00296 -0.00322 1.91268 A20 1.44918 -0.00136 0.00000 -0.03508 -0.03449 1.41469 A21 2.60705 -0.00107 0.00000 -0.06995 -0.07037 2.53668 A22 1.98166 0.00063 0.00000 0.01439 0.01418 1.99584 A23 1.06858 -0.00408 0.00000 -0.01673 -0.01612 1.05246 A24 1.05536 0.00368 0.00000 -0.00442 -0.00455 1.05080 A25 1.32095 0.00303 0.00000 -0.00812 -0.00843 1.31252 A26 1.97825 -0.00406 0.00000 0.00312 0.00314 1.98138 A27 1.81883 -0.01042 0.00000 -0.03800 -0.03797 1.78086 A28 0.62255 0.00230 0.00000 -0.00215 -0.00209 0.62046 A29 2.20473 -0.00196 0.00000 0.02068 0.02006 2.22479 A30 1.91208 0.00259 0.00000 -0.04648 -0.04623 1.86585 A31 1.46641 -0.01357 0.00000 -0.03075 -0.03038 1.43603 A32 2.08882 -0.00488 0.00000 -0.01941 -0.01988 2.06894 A33 1.46184 0.00067 0.00000 -0.02559 -0.02480 1.43704 A34 2.04355 -0.01540 0.00000 -0.02184 -0.02193 2.02162 A35 1.94413 -0.00328 0.00000 0.00720 0.00677 1.95090 A36 1.90887 0.02665 0.00000 0.03476 0.03472 1.94358 A37 1.97451 -0.01285 0.00000 0.01559 0.01435 1.98885 A38 1.92304 0.00102 0.00000 -0.01472 -0.01516 1.90788 A39 1.73593 -0.00376 0.00000 -0.02025 -0.01975 1.71618 A40 0.55983 0.00111 0.00000 -0.00930 -0.00923 0.55060 A41 2.00429 -0.00092 0.00000 -0.00418 -0.00454 1.99975 A42 1.40623 -0.00045 0.00000 -0.04335 -0.04284 1.36339 A43 1.94511 -0.00382 0.00000 -0.03536 -0.03527 1.90984 A44 2.13466 0.00249 0.00000 -0.02097 -0.02131 2.11335 A45 1.78620 -0.00005 0.00000 -0.03020 -0.03027 1.75593 A46 1.42860 -0.00434 0.00000 -0.01623 -0.01570 1.41291 A47 2.04955 -0.00432 0.00000 0.01030 0.00911 2.05866 A48 2.03917 0.00860 0.00000 0.03821 0.03805 2.07722 A49 1.92636 -0.00279 0.00000 0.00539 0.00393 1.93028 A50 1.90137 0.03627 0.00000 0.02418 0.02418 1.92555 A51 2.05944 0.00521 0.00000 0.02196 0.02166 2.08110 A52 1.86401 -0.00249 0.00000 -0.00071 -0.00073 1.86329 A53 1.92619 -0.00189 0.00000 -0.00154 -0.00155 1.92465 A54 1.89218 0.01012 0.00000 0.00988 0.00987 1.90204 A55 1.91029 -0.00054 0.00000 0.00080 0.00080 1.91109 A56 1.90709 -0.00068 0.00000 0.00775 0.00772 1.91481 A57 1.96141 -0.00436 0.00000 -0.01530 -0.01530 1.94611 A58 1.85051 0.00180 0.00000 -0.00417 -0.00430 1.84621 A59 1.86173 0.00040 0.00000 0.00880 0.00916 1.87090 A60 1.92503 0.00030 0.00000 0.00000 -0.00003 1.92500 A61 1.94283 -0.00102 0.00000 -0.00465 -0.00453 1.93831 A62 1.93685 0.00006 0.00000 0.00587 0.00587 1.94272 A63 1.94319 -0.00136 0.00000 -0.00564 -0.00592 1.93727 A64 2.09818 -0.00251 0.00000 0.00521 0.00499 2.10317 D1 -0.02573 -0.00030 0.00000 -0.00417 -0.00435 -0.03009 D2 3.09335 0.00148 0.00000 -0.03127 -0.03136 3.06200 D3 3.11447 -0.00306 0.00000 0.03328 0.03317 -3.13555 D4 -0.04963 -0.00128 0.00000 0.00619 0.00616 -0.04347 D5 -0.75837 0.00410 0.00000 0.06132 0.06036 -0.69801 D6 1.40362 0.00160 0.00000 0.12564 0.12623 1.52984 D7 -2.86654 0.00390 0.00000 0.08408 0.08362 -2.78292 D8 3.06645 0.00199 0.00000 0.10188 0.10243 -3.11430 D9 2.38457 0.00676 0.00000 0.02517 0.02401 2.40858 D10 -1.73663 0.00426 0.00000 0.08949 0.08988 -1.64675 D11 0.27640 0.00656 0.00000 0.04793 0.04728 0.32367 D12 -0.07379 0.00465 0.00000 0.06573 0.06608 -0.00771 D13 1.76688 -0.00574 0.00000 -0.04979 -0.04951 1.71737 D14 -2.36176 -0.00543 0.00000 -0.04012 -0.03985 -2.40162 D15 -0.20612 -0.00382 0.00000 -0.03588 -0.03592 -0.24204 D16 0.08418 -0.00317 0.00000 -0.02873 -0.02896 0.05522 D17 -1.27746 -0.00873 0.00000 -0.04347 -0.04348 -1.32094 D18 -1.39714 -0.00398 0.00000 -0.07696 -0.07680 -1.47395 D19 0.75740 -0.00367 0.00000 -0.06729 -0.06714 0.69026 D20 2.91304 -0.00205 0.00000 -0.06306 -0.06321 2.84983 D21 -3.07985 -0.00140 0.00000 -0.05590 -0.05624 -3.13609 D22 1.84170 -0.00696 0.00000 -0.07065 -0.07077 1.77094 D23 -0.16081 -0.00422 0.00000 -0.07027 -0.07073 -0.23153 D24 1.91286 0.01930 0.00000 -0.05058 -0.05119 1.86168 D25 0.20677 0.00391 0.00000 -0.00441 -0.00485 0.20192 D26 -1.94502 -0.00439 0.00000 -0.03085 -0.03130 -1.97633 D27 1.74232 0.00883 0.00000 0.03440 0.03433 1.77665 D28 -0.40947 0.00053 0.00000 0.00796 0.00788 -0.40159 D29 1.72321 0.00043 0.00000 -0.00875 -0.00902 1.71419 D30 -1.24105 -0.00527 0.00000 -0.02067 -0.02007 -1.26112 D31 -2.64101 -0.00051 0.00000 -0.04344 -0.04411 -2.68512 D32 -0.16543 0.00200 0.00000 0.00090 0.00087 -0.16456 D33 -0.41364 0.00070 0.00000 -0.00414 -0.00401 -0.41764 D34 -0.03546 -0.00020 0.00000 0.04158 0.04141 0.00595 D35 -0.39879 -0.00155 0.00000 0.04672 0.04692 -0.35187 D36 0.22437 -0.00086 0.00000 0.03567 0.03574 0.26010 D37 -2.00644 0.00157 0.00000 0.09713 0.09742 -1.90902 D38 1.92756 0.00094 0.00000 0.02866 0.02813 1.95568 D39 -0.36400 0.00000 0.00000 0.06026 0.06089 -0.30311 D40 -0.72734 -0.00135 0.00000 0.06540 0.06640 -0.66093 D41 -0.10418 -0.00066 0.00000 0.05435 0.05522 -0.04896 D42 -2.33499 0.00177 0.00000 0.11581 0.11690 -2.21808 D43 1.59901 0.00114 0.00000 0.04734 0.04761 1.64662 D44 0.37139 0.00052 0.00000 0.04931 0.04816 0.41955 D45 0.00805 -0.00084 0.00000 0.05446 0.05367 0.06173 D46 0.63121 -0.00014 0.00000 0.04340 0.04249 0.67370 D47 -1.59960 0.00228 0.00000 0.10486 0.10418 -1.49542 D48 2.33440 0.00165 0.00000 0.03639 0.03488 2.36928 D49 2.03113 -0.00282 0.00000 0.01349 0.01307 2.04421 D50 1.66780 -0.00418 0.00000 0.01863 0.01858 1.68638 D51 2.29096 -0.00348 0.00000 0.00758 0.00740 2.29836 D52 0.06015 -0.00105 0.00000 0.06904 0.06909 0.12924 D53 -2.28904 -0.00168 0.00000 0.00057 -0.00021 -2.28925 D54 -2.05647 -0.00212 0.00000 0.06437 0.06430 -1.99218 D55 -2.41981 -0.00347 0.00000 0.06951 0.06981 -2.35000 D56 -1.79665 -0.00278 0.00000 0.05846 0.05863 -1.73802 D57 2.25573 -0.00035 0.00000 0.11992 0.12031 2.37604 D58 -0.09346 -0.00098 0.00000 0.05145 0.05102 -0.04244 D59 2.91590 -0.00734 0.00000 -0.00171 -0.00173 2.91417 D60 2.82890 -0.00085 0.00000 -0.01731 -0.01725 2.81165 D61 2.58768 -0.01113 0.00000 0.01256 0.01300 2.60068 D62 -1.24690 -0.00438 0.00000 -0.00179 -0.00260 -1.24949 D63 0.93111 0.00240 0.00000 0.04550 0.04582 0.97693 D64 1.02761 -0.00002 0.00000 -0.00639 -0.00652 1.02109 D65 1.31289 0.00072 0.00000 0.00214 0.00162 1.31451 D66 1.09289 -0.00084 0.00000 -0.01901 -0.01903 1.07387 D67 -1.03962 -0.00273 0.00000 0.00723 0.00802 -1.03160 D68 2.84180 -0.00220 0.00000 -0.05744 -0.05739 2.78441 D69 3.01777 0.00309 0.00000 0.01133 0.01135 3.02912 D70 -1.19042 -0.00007 0.00000 0.01102 0.01103 -1.17939 D71 0.96467 0.00001 0.00000 -0.00247 -0.00250 0.96218 D72 2.94937 0.00026 0.00000 -0.00240 -0.00221 2.94716 D73 -1.26143 0.00018 0.00000 -0.00552 -0.00511 -1.26654 D74 0.85117 -0.00105 0.00000 -0.00695 -0.00667 0.84450 D75 0.66427 -0.00530 0.00000 -0.00840 -0.00829 0.65598 D76 2.67536 -0.00344 0.00000 -0.01072 -0.01053 2.66483 D77 -1.43671 -0.00512 0.00000 -0.01068 -0.01057 -1.44728 Item Value Threshold Converged? Maximum Force 0.036267 0.000450 NO RMS Force 0.006282 0.000300 NO Maximum Displacement 0.322951 0.001800 NO RMS Displacement 0.068393 0.001200 NO Predicted change in Energy= 3.603808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271850 1.266851 0.603851 2 1 0 -2.253559 1.043646 1.001654 3 6 0 -0.515374 0.191547 0.353737 4 1 0 -0.997993 -0.741377 0.618763 5 6 0 -1.112455 2.711810 0.435498 6 1 0 -2.018624 3.178575 0.055638 7 1 0 -0.742862 3.220733 1.324119 8 6 0 0.806399 0.021266 -0.252285 9 1 0 1.615102 -0.086366 0.468474 10 1 0 0.807505 -0.829793 -0.932216 11 6 0 0.694999 3.424448 -1.180374 12 6 0 1.583569 2.365329 -1.546231 13 1 0 1.215228 4.224455 -0.648198 14 1 0 2.592680 2.400119 -1.170214 15 8 0 -0.061309 3.870205 -2.291567 16 8 0 1.564777 1.896410 -2.835155 17 6 0 0.788233 4.609286 -3.219134 18 1 0 0.187536 4.820399 -4.090509 19 1 0 1.113451 5.539767 -2.770167 20 1 0 1.625764 3.990495 -3.496300 21 6 0 0.331065 1.351154 -3.373769 22 1 0 0.498214 1.238339 -4.433437 23 1 0 0.172839 0.393689 -2.902169 24 1 0 -0.486191 2.015856 -3.177010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082507 0.000000 3 C 1.338316 2.041361 0.000000 4 H 2.026870 2.215707 1.083286 0.000000 5 C 1.463439 2.098910 2.591315 3.459940 0.000000 6 H 2.124358 2.346927 3.357225 4.089599 1.087799 7 H 2.148550 2.669438 3.188943 4.032485 1.088692 8 C 2.569741 3.461353 1.464016 2.143871 3.375511 9 H 3.191240 4.065433 2.151588 2.698128 3.907741 10 H 3.328534 4.076732 2.108749 2.381844 4.254391 11 C 3.421575 4.373038 3.777585 4.843265 2.527011 12 C 3.739374 4.791880 3.569420 4.582934 3.363902 13 H 4.062093 4.987188 4.501467 5.582385 2.980033 14 H 4.400704 5.481156 4.106120 5.095329 4.050122 15 O 4.077537 4.862171 4.553716 5.533000 3.143830 16 O 4.502173 5.479782 4.171645 5.045321 4.304604 17 C 5.480057 6.307245 5.829341 6.822731 4.535346 18 H 6.065849 6.793595 6.455360 7.383501 5.159541 19 H 5.944028 6.765981 6.404319 7.442836 4.819573 20 H 5.711886 6.630585 5.817152 6.797681 4.959023 21 C 4.289277 5.091087 3.994427 4.699510 4.294839 22 H 5.339308 6.095111 5.004015 5.628734 5.335906 23 H 3.891235 4.642164 3.333980 3.880230 4.262122 24 H 3.933596 4.640045 3.974308 4.719339 3.731858 6 7 8 9 10 6 H 0.000000 7 H 1.799553 0.000000 8 C 4.247844 3.888682 0.000000 9 H 4.902473 4.150787 1.088613 0.000000 10 H 5.002987 4.888911 1.089316 1.779559 0.000000 11 C 2.991977 2.895070 3.529222 3.986365 4.262958 12 C 4.025313 3.792480 2.787995 3.173458 3.344861 13 H 3.470885 2.954929 4.241543 4.471022 5.078615 14 H 4.834546 4.245109 3.113252 3.134257 3.698084 15 O 3.133497 3.736243 4.441388 5.107117 4.969171 16 O 4.779268 4.937469 3.280628 3.853298 3.409812 17 C 4.544173 4.991340 5.463740 6.027547 5.900335 18 H 4.975265 5.722130 6.176297 6.848257 6.502603 19 H 4.834283 5.058359 6.073538 6.511054 6.636487 20 H 5.153352 5.425805 5.191317 5.686858 5.520802 21 C 4.541072 5.169023 3.426107 4.298610 3.308278 22 H 5.500071 6.214468 4.365579 5.199137 4.078159 23 H 4.615921 5.166449 2.749906 3.697541 2.404251 24 H 3.761685 4.666665 3.768712 4.703650 3.848437 11 12 13 14 15 11 C 0.000000 12 C 1.430084 0.000000 13 H 1.092639 2.097257 0.000000 14 H 2.156513 1.077453 2.344798 0.000000 15 O 1.416140 2.350703 2.110854 3.234540 0.000000 16 O 2.414481 1.371702 3.213217 2.020479 2.614482 17 C 2.359889 2.909727 2.634413 3.512054 1.458884 18 H 3.267275 3.801267 3.641539 4.491169 2.049630 19 H 2.679014 3.434543 2.498631 3.821695 2.096797 20 H 2.559345 2.538842 2.887034 2.979077 2.076551 21 C 3.040062 2.436639 4.057874 3.327293 2.769610 22 H 3.924311 3.283910 4.874324 4.047857 3.439098 23 H 3.524590 2.777785 4.565275 3.589019 3.537489 24 H 2.714019 2.658096 3.763991 3.695177 2.098367 16 17 18 19 20 16 O 0.000000 17 C 2.847834 0.000000 18 H 3.467337 1.079213 0.000000 19 H 3.671781 1.083113 1.765818 0.000000 20 H 2.196822 1.077581 1.763611 1.786051 0.000000 21 C 1.452396 3.293682 3.545417 4.303596 2.942343 22 H 2.031039 3.594708 3.611824 4.652662 3.118326 23 H 2.049428 4.272053 4.583463 5.233001 3.924411 24 H 2.082691 2.889950 3.025533 3.891314 2.908865 21 22 23 24 21 C 0.000000 22 H 1.078686 0.000000 23 H 1.078973 1.778788 0.000000 24 H 1.071658 1.775442 1.772367 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.513357 0.952943 0.436864 2 1 0 3.234864 1.430676 1.087265 3 6 0 2.777174 -0.329690 0.160556 4 1 0 3.696140 -0.683700 0.611872 5 6 0 1.441477 1.889981 0.098212 6 1 0 1.148883 2.497622 0.951716 7 1 0 1.652682 2.503682 -0.775866 8 6 0 2.049085 -1.359900 -0.582341 9 1 0 2.392323 -1.495317 -1.606513 10 1 0 2.090421 -2.311853 -0.054432 11 6 0 -0.711974 0.835166 -0.699156 12 6 0 -0.581421 -0.550544 -1.027647 13 1 0 -0.984776 1.434526 -1.571055 14 1 0 -0.635875 -0.830587 -2.066644 15 8 0 -1.563533 1.022712 0.416696 16 8 0 -1.211637 -1.482584 -0.242984 17 6 0 -2.949251 0.754955 0.047327 18 1 0 -3.528256 0.801272 0.956891 19 1 0 -3.304829 1.507047 -0.646254 20 1 0 -3.014483 -0.234251 -0.375044 21 6 0 -0.887894 -1.555128 1.171011 22 1 0 -1.631308 -2.202257 1.609330 23 1 0 0.097635 -1.987033 1.250834 24 1 0 -0.915383 -0.577558 1.609248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7984785 0.8824808 0.7006754 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.8517285200 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.922395106 A.U. after 15 cycles Convg = 0.6783D-08 -V/T = 2.0038 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 -0.000244011 0.010634101 0.002001013 2 1 -0.003044171 -0.000489855 -0.009138584 3 6 0.011125452 -0.002723274 0.001011479 4 1 -0.004624817 -0.000145296 -0.010711368 5 6 0.020558441 0.003127747 -0.005089431 6 1 0.010361430 0.001828894 -0.001891873 7 1 0.013007371 0.002041728 -0.016680381 8 6 0.002424143 0.016472464 0.000160558 9 1 0.001924208 0.016936498 -0.008645830 10 1 0.003560294 0.004830373 0.002596231 11 6 -0.015721084 -0.020469027 0.019643601 12 6 -0.008402225 -0.022045391 0.009205578 13 1 -0.015757957 -0.007650436 0.005754224 14 1 -0.008407668 -0.010238729 0.006296911 15 8 -0.003507319 0.013304609 0.006640402 16 8 0.001760319 -0.003088947 0.004189338 17 6 -0.004111870 0.000651411 -0.003780031 18 1 -0.001088614 0.000656196 0.000704290 19 1 0.000941742 -0.000256914 0.000154251 20 1 0.000281923 0.004768271 -0.001196039 21 6 0.001017264 -0.005112393 0.000469709 22 1 0.000531773 -0.000652417 0.000297661 23 1 -0.001944303 -0.000885416 -0.000711545 24 1 -0.000640321 -0.001494195 -0.001280165 ------------------------------------------------------------------- Cartesian Forces: Max 0.022045391 RMS 0.008162070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023665090 RMS 0.004919468 Search for a saddle point. Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03118 -0.00893 -0.00328 -0.00186 0.00049 Eigenvalues --- 0.00075 0.00403 0.00582 0.00921 0.01048 Eigenvalues --- 0.01348 0.01617 0.01911 0.02361 0.02803 Eigenvalues --- 0.02939 0.03301 0.04126 0.04696 0.04889 Eigenvalues --- 0.06281 0.06479 0.06940 0.07561 0.08724 Eigenvalues --- 0.09517 0.09869 0.10295 0.10683 0.11135 Eigenvalues --- 0.11639 0.11887 0.12292 0.13724 0.14063 Eigenvalues --- 0.14871 0.15033 0.15937 0.16897 0.17784 Eigenvalues --- 0.21537 0.22193 0.28066 0.29189 0.29597 Eigenvalues --- 0.30219 0.30627 0.31357 0.32399 0.34624 Eigenvalues --- 0.35396 0.36581 0.37878 0.38110 0.39416 Eigenvalues --- 0.39934 0.40035 0.40324 0.40523 0.41383 Eigenvalues --- 0.43112 0.45659 0.46464 0.50986 0.82625 Eigenvalues --- 2.44715 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 0.42891 0.32820 0.30968 0.28188 0.28054 D6 R15 R11 R17 D42 1 0.18394 0.18216 0.17950 0.17197 0.14902 RFO step: Lambda0=7.931831713D-03 Lambda=-4.14239571D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.08541242 RMS(Int)= 0.00375911 Iteration 2 RMS(Cart)= 0.00495016 RMS(Int)= 0.00099830 Iteration 3 RMS(Cart)= 0.00001341 RMS(Int)= 0.00099824 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04564 -0.00050 0.00000 -0.00168 -0.00168 2.04397 R2 2.52905 0.00106 0.00000 0.02123 0.02201 2.55107 R3 2.76550 -0.00935 0.00000 -0.03519 -0.03490 2.73060 R4 2.04711 -0.00043 0.00000 -0.00098 -0.00098 2.04614 R5 2.76659 -0.00988 0.00000 -0.02280 -0.02198 2.74461 R6 2.05564 -0.00027 0.00000 -0.00207 -0.00078 2.05487 R7 2.05733 -0.00133 0.00000 -0.00096 0.00250 2.05983 R8 4.77536 -0.01355 0.00000 0.04292 0.04177 4.81713 R9 5.63145 -0.01304 0.00000 -0.02626 -0.02729 5.60415 R10 5.65402 -0.01397 0.00000 0.02381 0.02454 5.67855 R11 5.47089 -0.01537 0.00000 -0.08866 -0.09046 5.38043 R12 2.05718 -0.00115 0.00000 -0.00116 -0.00057 2.05661 R13 2.05851 -0.00064 0.00000 -0.00381 -0.00330 2.05521 R14 5.26855 -0.00873 0.00000 -0.03203 -0.03217 5.23638 R15 5.88319 -0.00959 0.00000 -0.09648 -0.09644 5.78675 R16 5.19657 -0.00252 0.00000 -0.01487 -0.01468 5.18189 R17 5.99697 -0.01229 0.00000 -0.11895 -0.11937 5.87760 R18 6.32087 -0.00718 0.00000 -0.01388 -0.01383 6.30704 R19 2.70247 0.00325 0.00000 -0.05324 -0.05408 2.64838 R20 2.06479 -0.00191 0.00000 -0.00163 -0.00042 2.06436 R21 2.67612 0.00804 0.00000 0.00955 0.00955 2.68567 R22 2.03609 -0.00123 0.00000 -0.00355 -0.00318 2.03291 R23 2.59214 0.00103 0.00000 -0.00979 -0.00990 2.58225 R24 2.75689 0.00325 0.00000 -0.00795 -0.00795 2.74894 R25 2.74463 0.00299 0.00000 -0.00113 -0.00108 2.74355 R26 2.03942 0.00017 0.00000 0.00062 0.00062 2.04004 R27 2.04679 0.00013 0.00000 -0.00011 -0.00011 2.04668 R28 2.03633 -0.00221 0.00000 0.00190 0.00190 2.03823 R29 2.03842 -0.00014 0.00000 -0.00035 -0.00035 2.03807 R30 2.03896 -0.00480 0.00000 -0.00852 -0.00825 2.03071 R31 2.02514 -0.00067 0.00000 0.00327 0.00327 2.02841 A1 1.99942 0.00051 0.00000 0.00118 0.00188 2.00130 A2 1.92265 0.00037 0.00000 0.02369 0.02450 1.94715 A3 2.36067 -0.00085 0.00000 -0.02581 -0.02787 2.33280 A4 1.97622 0.00049 0.00000 -0.00555 -0.00507 1.97114 A5 2.32011 -0.00065 0.00000 0.00357 0.00186 2.32197 A6 1.98595 0.00018 0.00000 0.00026 0.00064 1.98659 A7 1.95316 -0.00131 0.00000 0.01852 0.01757 1.97073 A8 1.98738 0.00036 0.00000 0.05041 0.05018 2.03755 A9 2.01519 0.00232 0.00000 -0.02075 -0.02237 1.99282 A10 2.24990 0.00270 0.00000 0.01020 0.00784 2.25773 A11 1.94684 0.00055 0.00000 0.01899 0.01705 1.96388 A12 1.88166 -0.00060 0.00000 -0.04182 -0.04109 1.84057 A13 1.36369 -0.00167 0.00000 -0.06954 -0.06813 1.29557 A14 1.99120 -0.00027 0.00000 0.02643 0.02634 2.01754 A15 1.92854 0.00086 0.00000 -0.00453 -0.00433 1.92421 A16 1.92410 -0.00049 0.00000 0.00413 0.00338 1.92748 A17 2.15459 -0.00028 0.00000 0.01772 0.01708 2.17168 A18 1.74683 0.00151 0.00000 -0.01163 -0.01207 1.73477 A19 1.91268 0.00070 0.00000 0.00931 0.00949 1.92217 A20 1.41469 -0.00223 0.00000 -0.05390 -0.05338 1.36131 A21 2.53668 -0.00113 0.00000 -0.02068 -0.02128 2.51540 A22 1.99584 0.00050 0.00000 -0.00224 -0.00258 1.99325 A23 1.05246 -0.00233 0.00000 0.01205 0.01234 1.06480 A24 1.05080 0.00281 0.00000 0.00903 0.00874 1.05955 A25 1.31252 0.00239 0.00000 0.00947 0.00898 1.32150 A26 1.98138 -0.00292 0.00000 0.01456 0.01445 1.99583 A27 1.78086 -0.00840 0.00000 -0.05735 -0.05748 1.72338 A28 0.62046 0.00155 0.00000 0.00638 0.00643 0.62689 A29 2.22479 -0.00124 0.00000 0.04321 0.04151 2.26630 A30 1.86585 0.00046 0.00000 -0.06947 -0.06879 1.79706 A31 1.43603 -0.01069 0.00000 -0.04916 -0.04853 1.38750 A32 2.06894 -0.00382 0.00000 -0.02197 -0.02296 2.04598 A33 1.43704 -0.00050 0.00000 -0.04138 -0.03978 1.39726 A34 2.02162 -0.01175 0.00000 -0.03007 -0.03040 1.99122 A35 1.95090 -0.00168 0.00000 0.00445 0.00388 1.95479 A36 1.94358 0.02039 0.00000 0.05651 0.05643 2.00002 A37 1.98885 -0.01023 0.00000 0.00886 0.00644 1.99530 A38 1.90788 0.00055 0.00000 -0.01588 -0.01706 1.89083 A39 1.71618 -0.00311 0.00000 -0.00753 -0.00692 1.70925 A40 0.55060 0.00071 0.00000 0.00569 0.00569 0.55628 A41 1.99975 -0.00108 0.00000 -0.02732 -0.02885 1.97089 A42 1.36339 -0.00098 0.00000 -0.04319 -0.04262 1.32078 A43 1.90984 -0.00288 0.00000 0.00440 0.00502 1.91486 A44 2.11335 0.00182 0.00000 -0.00326 -0.00486 2.10849 A45 1.75593 -0.00079 0.00000 -0.04639 -0.04620 1.70973 A46 1.41291 -0.00330 0.00000 -0.00446 -0.00377 1.40913 A47 2.05866 -0.00337 0.00000 0.00848 0.00785 2.06650 A48 2.07722 0.00657 0.00000 0.02877 0.02901 2.10623 A49 1.93028 -0.00152 0.00000 0.00126 0.00015 1.93044 A50 1.92555 0.02367 0.00000 0.04065 0.04065 1.96620 A51 2.08110 0.00370 0.00000 0.00820 0.00737 2.08847 A52 1.86329 -0.00210 0.00000 -0.00526 -0.00526 1.85802 A53 1.92465 -0.00111 0.00000 0.00419 0.00419 1.92884 A54 1.90204 0.00703 0.00000 0.00998 0.00998 1.91203 A55 1.91109 -0.00046 0.00000 0.00023 0.00024 1.91133 A56 1.91481 -0.00039 0.00000 0.00730 0.00729 1.92210 A57 1.94611 -0.00290 0.00000 -0.01586 -0.01585 1.93025 A58 1.84621 0.00113 0.00000 -0.00363 -0.00358 1.84263 A59 1.87090 0.00001 0.00000 -0.00303 -0.00286 1.86804 A60 1.92500 0.00044 0.00000 0.00491 0.00476 1.92976 A61 1.93831 -0.00075 0.00000 -0.00369 -0.00357 1.93473 A62 1.94272 -0.00013 0.00000 0.00420 0.00420 1.94692 A63 1.93727 -0.00059 0.00000 0.00086 0.00066 1.93793 A64 2.10317 -0.00159 0.00000 -0.01878 -0.01891 2.08425 D1 -0.03009 -0.00030 0.00000 -0.00596 -0.00667 -0.03676 D2 3.06200 0.00034 0.00000 -0.05330 -0.05434 3.00765 D3 -3.13555 -0.00162 0.00000 0.03163 0.03126 -3.10429 D4 -0.04347 -0.00099 0.00000 -0.01570 -0.01641 -0.05988 D5 -0.69801 0.00478 0.00000 0.13679 0.13420 -0.56381 D6 1.52984 0.00471 0.00000 0.22198 0.22310 1.75294 D7 -2.78292 0.00499 0.00000 0.14959 0.14826 -2.63465 D8 -3.11430 0.00407 0.00000 0.17351 0.17455 -2.93975 D9 2.40858 0.00607 0.00000 0.10008 0.09684 2.50542 D10 -1.64675 0.00600 0.00000 0.18527 0.18574 -1.46101 D11 0.32367 0.00628 0.00000 0.11288 0.11090 0.43458 D12 -0.00771 0.00536 0.00000 0.13680 0.13720 0.12949 D13 1.71737 -0.00679 0.00000 -0.12414 -0.12443 1.59293 D14 -2.40162 -0.00538 0.00000 -0.09547 -0.09480 -2.49642 D15 -0.24204 -0.00389 0.00000 -0.08055 -0.08025 -0.32229 D16 0.05522 -0.00356 0.00000 -0.08159 -0.08190 -0.02668 D17 -1.32094 -0.00737 0.00000 -0.08643 -0.08560 -1.40654 D18 -1.47395 -0.00614 0.00000 -0.17180 -0.17255 -1.64650 D19 0.69026 -0.00474 0.00000 -0.14313 -0.14292 0.54734 D20 2.84983 -0.00324 0.00000 -0.12821 -0.12837 2.72146 D21 -3.13609 -0.00291 0.00000 -0.12925 -0.13002 3.01708 D22 1.77094 -0.00673 0.00000 -0.13409 -0.13372 1.63722 D23 -0.23153 -0.00418 0.00000 -0.10371 -0.10418 -0.33571 D24 1.86168 0.01355 0.00000 -0.06460 -0.06589 1.79579 D25 0.20192 0.00363 0.00000 0.04921 0.04909 0.25101 D26 -1.97633 -0.00246 0.00000 0.02709 0.02687 -1.94946 D27 1.77665 0.00677 0.00000 0.03610 0.03585 1.81250 D28 -0.40159 0.00068 0.00000 0.01398 0.01362 -0.38797 D29 1.71419 -0.00031 0.00000 -0.01533 -0.01572 1.69847 D30 -1.26112 -0.00151 0.00000 0.03872 0.03773 -1.22339 D31 -2.68512 -0.00014 0.00000 -0.01423 -0.01425 -2.69937 D32 -0.16456 0.00106 0.00000 -0.02646 -0.02610 -0.19066 D33 -0.41764 0.00017 0.00000 -0.03642 -0.03610 -0.45375 D34 0.00595 -0.00009 0.00000 0.02474 0.02462 0.03057 D35 -0.35187 -0.00128 0.00000 0.01305 0.01349 -0.33838 D36 0.26010 -0.00099 0.00000 0.00904 0.00855 0.26865 D37 -1.90902 0.00200 0.00000 0.07618 0.07664 -1.83238 D38 1.95568 0.00023 0.00000 0.02052 0.02003 1.97571 D39 -0.30311 0.00058 0.00000 0.05152 0.05355 -0.24956 D40 -0.66093 -0.00060 0.00000 0.03982 0.04243 -0.61850 D41 -0.04896 -0.00032 0.00000 0.03582 0.03748 -0.01148 D42 -2.21808 0.00267 0.00000 0.10296 0.10557 -2.11251 D43 1.64662 0.00091 0.00000 0.04730 0.04897 1.69559 D44 0.41955 0.00053 0.00000 0.04562 0.04316 0.46271 D45 0.06173 -0.00066 0.00000 0.03393 0.03204 0.09377 D46 0.67370 -0.00038 0.00000 0.02992 0.02710 0.70080 D47 -1.49542 0.00262 0.00000 0.09706 0.09518 -1.40024 D48 2.36928 0.00085 0.00000 0.04140 0.03858 2.40786 D49 2.04421 -0.00267 0.00000 -0.01165 -0.01224 2.03197 D50 1.68638 -0.00386 0.00000 -0.02334 -0.02336 1.66302 D51 2.29836 -0.00357 0.00000 -0.02735 -0.02831 2.27005 D52 0.12924 -0.00058 0.00000 0.03979 0.03978 0.16902 D53 -2.28925 -0.00235 0.00000 -0.01587 -0.01682 -2.30607 D54 -1.99218 -0.00107 0.00000 0.05068 0.05062 -1.94155 D55 -2.35000 -0.00226 0.00000 0.03898 0.03950 -2.31050 D56 -1.73802 -0.00197 0.00000 0.03498 0.03456 -1.70347 D57 2.37604 0.00102 0.00000 0.10211 0.10264 2.47868 D58 -0.04244 -0.00075 0.00000 0.04646 0.04604 0.00360 D59 2.91417 -0.00541 0.00000 0.00173 0.00211 2.91628 D60 2.81165 -0.00094 0.00000 -0.02206 -0.02166 2.78999 D61 2.60068 -0.00846 0.00000 0.01539 0.01645 2.61713 D62 -1.24949 -0.00384 0.00000 0.01278 0.01104 -1.23845 D63 0.97693 0.00287 0.00000 0.07497 0.07488 1.05182 D64 1.02109 0.00001 0.00000 -0.00399 -0.00419 1.01689 D65 1.31451 0.00046 0.00000 0.00034 -0.00006 1.31445 D66 1.07387 -0.00025 0.00000 0.00567 0.00529 1.07915 D67 -1.03160 -0.00148 0.00000 0.00776 0.00870 -1.02289 D68 2.78441 -0.00210 0.00000 -0.04587 -0.04576 2.73865 D69 3.02912 0.00225 0.00000 0.02833 0.02834 3.05745 D70 -1.17939 -0.00015 0.00000 0.02781 0.02781 -1.15158 D71 0.96218 0.00015 0.00000 0.01735 0.01734 0.97952 D72 2.94716 0.00010 0.00000 -0.01870 -0.01860 2.92856 D73 -1.26654 -0.00020 0.00000 -0.02628 -0.02590 -1.29244 D74 0.84450 -0.00066 0.00000 -0.02424 -0.02410 0.82040 D75 0.65598 -0.00315 0.00000 0.02691 0.02665 0.68263 D76 2.66483 -0.00219 0.00000 0.01893 0.01893 2.68376 D77 -1.44728 -0.00334 0.00000 0.02231 0.02225 -1.42503 Item Value Threshold Converged? Maximum Force 0.023665 0.000450 NO RMS Force 0.004919 0.000300 NO Maximum Displacement 0.420239 0.001800 NO RMS Displacement 0.086124 0.001200 NO Predicted change in Energy=-2.317366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309014 1.306170 0.563834 2 1 0 -2.333123 1.091958 0.838089 3 6 0 -0.558215 0.216977 0.294825 4 1 0 -1.097394 -0.711802 0.432824 5 6 0 -1.064669 2.728558 0.492746 6 1 0 -1.936419 3.292238 0.169126 7 1 0 -0.567102 3.184159 1.348892 8 6 0 0.782417 0.043703 -0.236311 9 1 0 1.578447 -0.007843 0.504026 10 1 0 0.819778 -0.826676 -0.887350 11 6 0 0.754624 3.393935 -1.164191 12 6 0 1.619005 2.350789 -1.523072 13 1 0 1.271722 4.182506 -0.612708 14 1 0 2.610508 2.341364 -1.105804 15 8 0 -0.074659 3.864024 -2.218278 16 8 0 1.629547 1.861829 -2.799017 17 6 0 0.667152 4.604078 -3.227296 18 1 0 -0.034845 4.836553 -4.013786 19 1 0 1.061173 5.522961 -2.810865 20 1 0 1.465278 3.988995 -3.612022 21 6 0 0.411282 1.315324 -3.369067 22 1 0 0.609197 1.204681 -4.423464 23 1 0 0.249637 0.358340 -2.907729 24 1 0 -0.417186 1.974022 -3.190406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081620 0.000000 3 C 1.349966 2.052079 0.000000 4 H 2.033263 2.223694 1.082769 0.000000 5 C 1.444973 2.099214 2.569769 3.441038 0.000000 6 H 2.119881 2.333692 3.372311 4.099492 1.087388 7 H 2.166470 2.785149 3.148858 4.037189 1.090014 8 C 2.570630 3.458289 1.452385 2.133593 3.339417 9 H 3.172954 4.076953 2.158619 2.767807 3.804482 10 H 3.344656 4.074197 2.094186 2.330580 4.253881 11 C 3.406381 4.340784 3.734345 4.778860 2.549117 12 C 3.744289 4.772741 3.549393 4.536939 3.377624 13 H 4.039525 4.964999 4.460685 5.537156 2.965589 14 H 4.384287 5.457034 4.063937 5.043584 4.026439 15 O 3.975725 4.703869 4.455386 5.386326 3.101460 16 O 4.500295 5.433598 4.130822 4.950209 4.341166 17 C 5.399453 6.153372 5.757909 6.690940 4.511706 18 H 5.919604 6.545591 6.338654 7.189269 5.080651 19 H 5.898110 6.668575 6.357766 7.352088 4.820969 20 H 5.686124 6.528718 5.795351 6.710108 4.983819 21 C 4.292692 5.028102 3.945934 4.565053 4.369126 22 H 5.344433 6.029418 4.959905 5.492621 5.412315 23 H 3.921674 4.608688 3.305898 3.757525 4.348399 24 H 3.916082 4.547265 3.905628 4.561154 3.814993 6 7 8 9 10 6 H 0.000000 7 H 1.810679 0.000000 8 C 4.255518 3.767829 0.000000 9 H 4.832906 3.937772 1.088311 0.000000 10 H 5.067368 4.796979 1.087569 1.783815 0.000000 11 C 3.004961 2.847201 3.476462 3.877334 4.230182 12 C 4.048568 3.704287 2.770971 3.110292 3.337543 13 H 3.419943 2.868073 4.184590 4.347436 5.037022 14 H 4.817069 4.102808 3.062219 3.029105 3.645671 15 O 3.081036 3.664616 4.388351 5.013487 4.957223 16 O 4.855106 4.876368 3.254331 3.795837 3.396801 17 C 4.476068 4.947832 5.454933 6.001919 5.915381 18 H 4.847437 5.636667 6.157000 6.817735 6.525117 19 H 4.779333 5.042306 6.060388 6.468838 6.638982 20 H 5.133623 5.421161 5.237084 5.738412 5.570565 21 C 4.683876 5.168066 3.401311 4.256042 3.303627 22 H 5.650658 6.214668 4.348577 5.166219 4.083486 23 H 4.780548 5.174083 2.742139 3.679661 2.410655 24 H 3.915637 4.700226 3.727178 4.643185 3.831196 11 12 13 14 15 11 C 0.000000 12 C 1.401464 0.000000 13 H 1.092414 2.074743 0.000000 14 H 2.134389 1.075769 2.329226 0.000000 15 O 1.421194 2.375224 2.119441 3.281191 0.000000 16 O 2.405305 1.366465 3.208353 2.014748 2.692649 17 C 2.393428 2.981227 2.716486 3.660223 1.454675 18 H 3.290076 3.888175 3.701652 4.656203 2.042364 19 H 2.708922 3.468755 2.583224 3.928133 2.096031 20 H 2.617441 2.659147 3.011776 3.210509 2.080756 21 C 3.049588 2.436900 4.069227 3.318390 2.838367 22 H 3.928974 3.278040 4.881418 4.037841 3.521734 23 H 3.536916 2.786090 4.575591 3.571139 3.587525 24 H 2.737670 2.658576 3.791350 3.694243 2.152780 16 17 18 19 20 16 O 0.000000 17 C 2.937611 0.000000 18 H 3.618681 1.079543 0.000000 19 H 3.705007 1.083057 1.766191 0.000000 20 H 2.283155 1.078585 1.769220 1.777134 0.000000 21 C 1.451825 3.301738 3.607458 4.293968 2.884173 22 H 2.027754 3.604174 3.711216 4.631662 3.023857 23 H 2.043636 4.278169 4.621546 5.228889 3.893002 24 H 2.086837 2.845055 3.003036 3.863232 2.789542 21 22 23 24 21 C 0.000000 22 H 1.078501 0.000000 23 H 1.074607 1.772858 0.000000 24 H 1.073389 1.779264 1.770590 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.469010 0.970631 0.481787 2 1 0 3.111068 1.421344 1.226450 3 6 0 2.721969 -0.332034 0.233828 4 1 0 3.561398 -0.714298 0.800944 5 6 0 1.461370 1.896925 0.018552 6 1 0 1.142284 2.595320 0.788514 7 1 0 1.647181 2.385990 -0.937701 8 6 0 2.038302 -1.341889 -0.554979 9 1 0 2.364245 -1.430682 -1.589531 10 1 0 2.095731 -2.308654 -0.060132 11 6 0 -0.702063 0.788507 -0.748888 12 6 0 -0.577147 -0.573883 -1.052848 13 1 0 -0.949061 1.383654 -1.631022 14 1 0 -0.570365 -0.868817 -2.087375 15 8 0 -1.504433 1.069246 0.390051 16 8 0 -1.200173 -1.518964 -0.287414 17 6 0 -2.918440 0.822481 0.153893 18 1 0 -3.418508 0.982389 1.097171 19 1 0 -3.306593 1.514613 -0.583198 20 1 0 -3.057564 -0.196253 -0.171947 21 6 0 -0.903913 -1.603997 1.131315 22 1 0 -1.658139 -2.253750 1.546200 23 1 0 0.072334 -2.043636 1.223179 24 1 0 -0.931699 -0.629919 1.581385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7481618 0.9019708 0.7079936 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 543.1183252205 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.946559047 A.U. after 16 cycles Convg = 0.3519D-08 -V/T = 2.0036 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 -0.003104257 0.032878052 0.007514245 2 1 -0.002880913 -0.000387120 -0.015109579 3 6 0.028239885 -0.014073816 -0.003912374 4 1 -0.005388598 0.001584111 -0.016518681 5 6 0.005564134 -0.011553388 0.010833964 6 1 0.008675467 0.000155223 0.001827085 7 1 0.014946076 -0.000036693 -0.022316042 8 6 -0.014202220 0.000990480 0.015335162 9 1 0.003807439 0.023423826 -0.012281593 10 1 0.004418334 0.001894962 0.004725887 11 6 0.002909232 -0.010733546 0.003763346 12 6 -0.008658347 0.001364197 0.006212644 13 1 -0.018080688 -0.007990790 0.007562154 14 1 -0.008674621 -0.010198590 0.007625970 15 8 -0.005004504 0.004087174 0.008702101 16 8 -0.000529821 -0.006839879 -0.002661415 17 6 -0.000555988 -0.000924009 -0.000715368 18 1 -0.000322421 0.000392871 0.000748056 19 1 0.000577056 0.000257046 0.000265108 20 1 0.000129133 0.003004874 -0.000596897 21 6 0.002159202 -0.002180279 -0.000160843 22 1 -0.000292470 -0.000347743 -0.000000210 23 1 -0.003737091 -0.003454657 0.000078859 24 1 0.000005979 -0.001312304 -0.000921581 ------------------------------------------------------------------- Cartesian Forces: Max 0.032878052 RMS 0.009233830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021976531 RMS 0.004635560 Search for a saddle point. Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04686 -0.00463 -0.00246 -0.00097 0.00026 Eigenvalues --- 0.00117 0.00387 0.00588 0.00932 0.01079 Eigenvalues --- 0.01348 0.01621 0.01921 0.02347 0.02807 Eigenvalues --- 0.02915 0.03261 0.04178 0.04666 0.04889 Eigenvalues --- 0.06267 0.06443 0.06975 0.07521 0.08596 Eigenvalues --- 0.09395 0.09780 0.10275 0.10685 0.11123 Eigenvalues --- 0.11477 0.11841 0.12239 0.13700 0.14001 Eigenvalues --- 0.14804 0.14971 0.15934 0.16748 0.17707 Eigenvalues --- 0.21533 0.22192 0.27931 0.29063 0.29480 Eigenvalues --- 0.30059 0.30533 0.31205 0.32236 0.34404 Eigenvalues --- 0.35338 0.36483 0.37856 0.38082 0.39415 Eigenvalues --- 0.39916 0.40028 0.40320 0.40522 0.41363 Eigenvalues --- 0.43086 0.45545 0.46188 0.50873 0.82512 Eigenvalues --- 2.43875 Eigenvectors required to have negative eigenvalues: R8 R10 D6 R14 R9 1 0.38819 0.27043 0.26391 0.25678 0.21155 R18 D10 D18 D8 D42 1 0.20461 0.19565 -0.18480 0.16927 0.16261 RFO step: Lambda0=4.897699217D-03 Lambda=-4.26047497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.03789745 RMS(Int)= 0.00067516 Iteration 2 RMS(Cart)= 0.00086534 RMS(Int)= 0.00029653 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00029653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04397 -0.00103 0.00000 -0.00177 -0.00177 2.04220 R2 2.55107 0.01307 0.00000 0.01521 0.01515 2.56622 R3 2.73060 -0.02143 0.00000 -0.00907 -0.00912 2.72148 R4 2.04614 -0.00078 0.00000 -0.00018 -0.00018 2.04596 R5 2.74461 -0.02198 0.00000 -0.01141 -0.01146 2.73316 R6 2.05487 -0.00289 0.00000 0.00263 0.00234 2.05721 R7 2.05983 -0.00408 0.00000 0.00115 0.00086 2.06069 R8 4.81713 -0.00602 0.00000 -0.14270 -0.14292 4.67421 R9 5.60415 -0.01056 0.00000 -0.12962 -0.12945 5.47470 R10 5.67855 -0.00851 0.00000 -0.13568 -0.13552 5.54303 R11 5.38043 -0.01463 0.00000 -0.13281 -0.13266 5.24777 R12 2.05661 -0.00210 0.00000 -0.00100 -0.00085 2.05576 R13 2.05521 -0.00150 0.00000 -0.00302 -0.00274 2.05246 R14 5.23638 -0.00326 0.00000 -0.00494 -0.00536 5.23102 R15 5.78675 -0.00620 0.00000 -0.00414 -0.00436 5.78240 R16 5.18189 -0.00126 0.00000 -0.05124 -0.05125 5.13064 R17 5.87760 -0.01249 0.00000 -0.01534 -0.01502 5.86258 R18 6.30704 -0.00330 0.00000 0.01116 0.01087 6.31791 R19 2.64838 -0.00724 0.00000 -0.00596 -0.00589 2.64249 R20 2.06436 -0.00350 0.00000 0.00268 0.00266 2.06702 R21 2.68567 -0.00096 0.00000 0.00172 0.00172 2.68739 R22 2.03291 -0.00172 0.00000 -0.00170 -0.00152 2.03139 R23 2.58225 0.00759 0.00000 -0.00310 -0.00291 2.57933 R24 2.74894 0.00151 0.00000 -0.00353 -0.00353 2.74541 R25 2.74355 0.00293 0.00000 0.00105 0.00135 2.74490 R26 2.04004 -0.00025 0.00000 0.00003 0.00003 2.04007 R27 2.04668 0.00053 0.00000 0.00013 0.00013 2.04681 R28 2.03823 -0.00141 0.00000 -0.00020 -0.00020 2.03803 R29 2.03807 -0.00002 0.00000 0.00027 0.00027 2.03834 R30 2.03071 -0.00086 0.00000 0.00311 0.00351 2.03422 R31 2.02841 -0.00096 0.00000 0.00046 0.00046 2.02887 A1 2.00130 -0.00035 0.00000 0.00365 0.00367 2.00497 A2 1.94715 0.00083 0.00000 0.00977 0.00976 1.95691 A3 2.33280 -0.00049 0.00000 -0.01288 -0.01294 2.31986 A4 1.97114 0.00072 0.00000 0.00182 0.00181 1.97295 A5 2.32197 -0.00014 0.00000 -0.00255 -0.00261 2.31936 A6 1.98659 -0.00060 0.00000 0.00116 0.00121 1.98781 A7 1.97073 -0.00038 0.00000 -0.00742 -0.00742 1.96330 A8 2.03755 0.00241 0.00000 0.00354 0.00368 2.04123 A9 1.99282 0.00052 0.00000 0.01181 0.01147 2.00429 A10 2.25773 0.00154 0.00000 0.02429 0.02425 2.28198 A11 1.96388 0.00126 0.00000 -0.00349 -0.00363 1.96026 A12 1.84057 -0.00162 0.00000 -0.00961 -0.00969 1.83088 A13 1.29557 -0.00381 0.00000 -0.00764 -0.00764 1.28793 A14 2.01754 0.00276 0.00000 -0.00421 -0.00429 2.01325 A15 1.92421 0.00146 0.00000 0.01036 0.01069 1.93489 A16 1.92748 -0.00114 0.00000 -0.01951 -0.01976 1.90772 A17 2.17168 -0.00097 0.00000 -0.01257 -0.01290 2.15877 A18 1.73477 -0.00027 0.00000 -0.03365 -0.03368 1.70109 A19 1.92217 0.00048 0.00000 0.00619 0.00559 1.92776 A20 1.36131 -0.00477 0.00000 -0.00196 -0.00146 1.35985 A21 2.51540 -0.00281 0.00000 0.02822 0.02679 2.54219 A22 1.99325 -0.00009 0.00000 0.00007 0.00006 1.99331 A23 1.06480 -0.00206 0.00000 0.03536 0.03555 1.10035 A24 1.05955 0.00302 0.00000 -0.00702 -0.00714 1.05241 A25 1.32150 0.00266 0.00000 -0.00462 -0.00475 1.31675 A26 1.99583 -0.00185 0.00000 0.01583 0.01578 2.01161 A27 1.72338 -0.00584 0.00000 -0.02692 -0.02705 1.69633 A28 0.62689 0.00043 0.00000 0.01563 0.01590 0.64279 A29 2.26630 -0.00088 0.00000 0.02724 0.02740 2.29370 A30 1.79706 -0.00256 0.00000 -0.00617 -0.00633 1.79073 A31 1.38750 -0.00676 0.00000 -0.03419 -0.03436 1.35315 A32 2.04598 -0.00289 0.00000 0.00828 0.00796 2.05394 A33 1.39726 -0.00185 0.00000 -0.00676 -0.00677 1.39049 A34 1.99122 -0.00736 0.00000 -0.01666 -0.01654 1.97468 A35 1.95479 0.00119 0.00000 -0.00682 -0.00691 1.94788 A36 2.00002 0.01245 0.00000 0.01552 0.01571 2.01573 A37 1.99530 -0.00699 0.00000 -0.00137 -0.00145 1.99385 A38 1.89083 0.00020 0.00000 -0.00972 -0.00975 1.88108 A39 1.70925 -0.00321 0.00000 0.00850 0.00845 1.71770 A40 0.55628 0.00014 0.00000 0.00035 0.00028 0.55656 A41 1.97089 -0.00099 0.00000 -0.02284 -0.02283 1.94806 A42 1.32078 -0.00194 0.00000 0.00324 0.00351 1.32429 A43 1.91486 -0.00301 0.00000 0.01786 0.01764 1.93250 A44 2.10849 0.00132 0.00000 -0.00378 -0.00395 2.10454 A45 1.70973 -0.00173 0.00000 -0.00856 -0.00846 1.70127 A46 1.40913 -0.00303 0.00000 0.01236 0.01234 1.42147 A47 2.06650 -0.00305 0.00000 -0.00030 -0.00046 2.06604 A48 2.10623 0.00556 0.00000 0.00786 0.00800 2.11423 A49 1.93044 -0.00012 0.00000 -0.00738 -0.00735 1.92309 A50 1.96620 0.00518 0.00000 0.01569 0.01569 1.98189 A51 2.08847 0.00194 0.00000 -0.00342 -0.00360 2.08487 A52 1.85802 -0.00114 0.00000 -0.00104 -0.00104 1.85698 A53 1.92884 -0.00094 0.00000 -0.00119 -0.00119 1.92765 A54 1.91203 0.00436 0.00000 0.00738 0.00738 1.91941 A55 1.91133 -0.00035 0.00000 0.00038 0.00037 1.91170 A56 1.92210 -0.00018 0.00000 -0.00136 -0.00136 1.92074 A57 1.93025 -0.00173 0.00000 -0.00405 -0.00405 1.92621 A58 1.84263 0.00087 0.00000 -0.00185 -0.00167 1.84096 A59 1.86804 0.00025 0.00000 -0.00708 -0.00783 1.86021 A60 1.92976 0.00047 0.00000 0.00229 0.00245 1.93221 A61 1.93473 -0.00071 0.00000 -0.00263 -0.00285 1.93189 A62 1.94692 -0.00035 0.00000 0.00674 0.00672 1.95364 A63 1.93793 -0.00043 0.00000 0.00180 0.00233 1.94025 A64 2.08425 -0.00117 0.00000 0.04204 0.04160 2.12586 D1 -0.03676 -0.00042 0.00000 0.00485 0.00519 -0.03156 D2 3.00765 -0.00083 0.00000 0.01086 0.01118 3.01883 D3 -3.10429 -0.00031 0.00000 -0.00595 -0.00543 -3.10972 D4 -0.05988 -0.00072 0.00000 0.00006 0.00056 -0.05932 D5 -0.56381 0.00536 0.00000 0.02460 0.02471 -0.53910 D6 1.75294 0.00939 0.00000 0.01496 0.01504 1.76798 D7 -2.63465 0.00622 0.00000 0.02429 0.02450 -2.61016 D8 -2.93975 0.00689 0.00000 0.01988 0.02016 -2.91959 D9 2.50542 0.00522 0.00000 0.03500 0.03495 2.54037 D10 -1.46101 0.00925 0.00000 0.02535 0.02528 -1.43573 D11 0.43458 0.00608 0.00000 0.03469 0.03474 0.46931 D12 0.12949 0.00675 0.00000 0.03027 0.03040 0.15989 D13 1.59293 -0.00945 0.00000 -0.04603 -0.04529 1.54764 D14 -2.49642 -0.00535 0.00000 -0.03208 -0.03188 -2.52830 D15 -0.32229 -0.00450 0.00000 -0.02409 -0.02397 -0.34626 D16 -0.02668 -0.00464 0.00000 -0.03401 -0.03386 -0.06053 D17 -1.40654 -0.00764 0.00000 -0.00555 -0.00577 -1.41231 D18 -1.64650 -0.00981 0.00000 -0.03996 -0.03924 -1.68574 D19 0.54734 -0.00571 0.00000 -0.02600 -0.02583 0.52151 D20 2.72146 -0.00486 0.00000 -0.01801 -0.01792 2.70354 D21 3.01708 -0.00500 0.00000 -0.02793 -0.02781 2.98927 D22 1.63722 -0.00800 0.00000 0.00053 0.00028 1.63750 D23 -0.33571 -0.00393 0.00000 -0.02481 -0.02499 -0.36070 D24 1.79579 0.00637 0.00000 -0.01592 -0.01620 1.77959 D25 0.25101 0.00401 0.00000 0.02558 0.02566 0.27667 D26 -1.94946 -0.00072 0.00000 0.01637 0.01637 -1.93309 D27 1.81250 0.00547 0.00000 -0.00668 -0.00637 1.80614 D28 -0.38797 0.00074 0.00000 -0.01589 -0.01566 -0.40362 D29 1.69847 -0.00036 0.00000 0.03122 0.03145 1.72992 D30 -1.22339 0.00130 0.00000 0.10357 0.10529 -1.11810 D31 -2.69937 0.00146 0.00000 0.06063 0.05988 -2.63950 D32 -0.19066 0.00083 0.00000 0.03547 0.03555 -0.15512 D33 -0.45375 0.00050 0.00000 0.03774 0.03774 -0.41601 D34 0.03057 -0.00044 0.00000 -0.00317 -0.00326 0.02731 D35 -0.33838 -0.00138 0.00000 -0.00527 -0.00509 -0.34346 D36 0.26865 -0.00180 0.00000 -0.01439 -0.01453 0.25412 D37 -1.83238 0.00261 0.00000 0.00261 0.00252 -1.82987 D38 1.97571 -0.00119 0.00000 0.00508 0.00495 1.98066 D39 -0.24956 0.00093 0.00000 -0.00910 -0.00929 -0.25885 D40 -0.61850 -0.00001 0.00000 -0.01120 -0.01112 -0.62963 D41 -0.01148 -0.00043 0.00000 -0.02032 -0.02057 -0.03204 D42 -2.11251 0.00398 0.00000 -0.00332 -0.00352 -2.11603 D43 1.69559 0.00018 0.00000 -0.00085 -0.00109 1.69449 D44 0.46271 -0.00031 0.00000 0.01221 0.01237 0.47509 D45 0.09377 -0.00125 0.00000 0.01011 0.01054 0.10431 D46 0.70080 -0.00167 0.00000 0.00099 0.00110 0.70190 D47 -1.40024 0.00274 0.00000 0.01799 0.01814 -1.38209 D48 2.40786 -0.00106 0.00000 0.02046 0.02057 2.42843 D49 2.03197 -0.00308 0.00000 0.00397 0.00386 2.03583 D50 1.66302 -0.00402 0.00000 0.00187 0.00203 1.66506 D51 2.27005 -0.00444 0.00000 -0.00725 -0.00741 2.26264 D52 0.16902 -0.00003 0.00000 0.00975 0.00964 0.17865 D53 -2.30607 -0.00383 0.00000 0.01221 0.01207 -2.29400 D54 -1.94155 -0.00014 0.00000 0.01018 0.01008 -1.93147 D55 -2.31050 -0.00108 0.00000 0.00808 0.00825 -2.30225 D56 -1.70347 -0.00150 0.00000 -0.00104 -0.00119 -1.70466 D57 2.47868 0.00291 0.00000 0.01595 0.01585 2.49453 D58 0.00360 -0.00089 0.00000 0.01842 0.01828 0.02188 D59 2.91628 -0.00347 0.00000 0.00234 0.00252 2.91880 D60 2.78999 -0.00129 0.00000 -0.00585 -0.00602 2.78397 D61 2.61713 -0.00498 0.00000 -0.00070 -0.00060 2.61653 D62 -1.23845 -0.00357 0.00000 0.01139 0.01130 -1.22716 D63 1.05182 0.00364 0.00000 0.01540 0.01537 1.06719 D64 1.01689 -0.00029 0.00000 -0.00229 -0.00274 1.01416 D65 1.31445 0.00015 0.00000 -0.00679 -0.00733 1.30712 D66 1.07915 -0.00007 0.00000 0.00415 0.00366 1.08281 D67 -1.02289 -0.00071 0.00000 0.00001 -0.00050 -1.02339 D68 2.73865 -0.00302 0.00000 0.00039 -0.00007 2.73858 D69 3.05745 0.00134 0.00000 -0.02684 -0.02684 3.03062 D70 -1.15158 -0.00026 0.00000 -0.02765 -0.02765 -1.17923 D71 0.97952 -0.00014 0.00000 -0.02858 -0.02859 0.95093 D72 2.92856 -0.00013 0.00000 0.06206 0.06176 2.99032 D73 -1.29244 -0.00039 0.00000 0.05472 0.05396 -1.23848 D74 0.82040 -0.00049 0.00000 0.05384 0.05335 0.87375 D75 0.68263 -0.00137 0.00000 -0.04634 -0.04639 0.63624 D76 2.68376 -0.00056 0.00000 -0.05385 -0.05414 2.62962 D77 -1.42503 -0.00185 0.00000 -0.04572 -0.04581 -1.47084 Item Value Threshold Converged? Maximum Force 0.021977 0.000450 NO RMS Force 0.004636 0.000300 NO Maximum Displacement 0.156152 0.001800 NO RMS Displacement 0.038250 0.001200 NO Predicted change in Energy=-1.061635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305255 1.334325 0.520261 2 1 0 -2.338307 1.143575 0.773834 3 6 0 -0.566365 0.224784 0.261268 4 1 0 -1.126010 -0.694350 0.380335 5 6 0 -1.011963 2.743147 0.463510 6 1 0 -1.870478 3.334938 0.150706 7 1 0 -0.501545 3.176825 1.324045 8 6 0 0.779817 0.031394 -0.230917 9 1 0 1.554895 0.001926 0.531862 10 1 0 0.837242 -0.848875 -0.864542 11 6 0 0.762926 3.371097 -1.140727 12 6 0 1.625648 2.335022 -1.511712 13 1 0 1.288999 4.154841 -0.588063 14 1 0 2.616418 2.321264 -1.094899 15 8 0 -0.090590 3.855072 -2.170127 16 8 0 1.645798 1.856975 -2.790025 17 6 0 0.609718 4.598725 -3.203181 18 1 0 -0.117478 4.810114 -3.972560 19 1 0 0.995556 5.528828 -2.804188 20 1 0 1.412234 4.001948 -3.606845 21 6 0 0.429411 1.313263 -3.368516 22 1 0 0.653767 1.151545 -4.411102 23 1 0 0.243682 0.377511 -2.869873 24 1 0 -0.390978 1.992948 -3.235546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080685 0.000000 3 C 1.357983 2.060748 0.000000 4 H 2.041380 2.236622 1.082676 0.000000 5 C 1.440147 2.100981 2.565466 3.440395 0.000000 6 H 2.111516 2.325773 3.374313 4.103916 1.088628 7 H 2.164908 2.794733 3.138191 4.033180 1.090469 8 C 2.570880 3.459649 1.446324 2.128969 3.323599 9 H 3.155294 4.064349 2.150030 2.773988 3.756025 10 H 3.357727 4.091240 2.095305 2.329797 4.252752 11 C 3.344354 4.271422 3.692140 4.733875 2.473486 12 C 3.704120 4.728235 3.521574 4.508721 3.320401 13 H 3.989216 4.907120 4.428215 5.503155 2.897086 14 H 4.354574 5.424796 4.045309 5.027525 3.971369 15 O 3.881722 4.590354 4.395115 5.317348 3.003556 16 O 4.465408 5.392877 4.107080 4.923755 4.293540 17 C 5.309186 6.037015 5.702363 6.623518 4.417877 18 H 5.803221 6.395611 6.257160 7.089708 4.975055 19 H 5.825766 6.568662 6.322144 7.305489 4.740042 20 H 5.615511 6.436397 5.757094 6.662996 4.901949 21 C 4.258180 4.984789 3.918123 4.528104 4.336652 22 H 5.309381 5.986329 4.917180 5.434410 5.391633 23 H 3.848078 4.531018 3.237831 3.686298 4.276017 24 H 3.921196 4.537472 3.922357 4.564696 3.825107 6 7 8 9 10 6 H 0.000000 7 H 1.809890 0.000000 8 C 4.252423 3.735442 0.000000 9 H 4.794520 3.864774 1.087862 0.000000 10 H 5.085937 4.773732 1.086118 1.785730 0.000000 11 C 2.933244 2.777001 3.461454 3.843967 4.229653 12 C 3.998295 3.643501 2.768135 3.102344 3.343293 13 H 3.346687 2.796197 4.170088 4.309482 5.031669 14 H 4.765637 4.037941 3.059914 3.025312 3.642569 15 O 2.970657 3.583035 4.374775 4.985489 4.969159 16 O 4.816271 4.824796 3.260630 3.805838 3.418021 17 C 4.358564 4.873652 5.451954 5.997872 5.932735 18 H 4.717041 5.556003 6.135242 6.797449 6.526516 19 H 4.664622 4.981519 6.073718 6.479871 6.668012 20 H 5.033914 5.353229 5.249966 5.757554 5.601904 21 C 4.664930 5.134166 3.407419 4.266059 3.333324 22 H 5.652354 6.190995 4.329501 5.154275 4.075958 23 H 4.726514 5.097104 2.715019 3.664988 2.424394 24 H 3.931483 4.712076 3.774422 4.684437 3.899506 11 12 13 14 15 11 C 0.000000 12 C 1.398346 0.000000 13 H 1.093820 2.068381 0.000000 14 H 2.130653 1.074964 2.319683 0.000000 15 O 1.422106 2.385275 2.120389 3.291895 0.000000 16 O 2.406701 1.364925 3.202519 2.007765 2.718770 17 C 2.405048 3.002921 2.738119 3.695745 1.452808 18 H 3.296234 3.901326 3.723222 4.685029 2.039999 19 H 2.734413 3.502557 2.623958 3.979614 2.093610 20 H 2.627035 2.685847 3.025162 3.253403 2.084278 21 C 3.051058 2.433659 4.067477 3.311857 2.857854 22 H 3.953945 3.278969 4.902951 4.027089 3.589582 23 H 3.495871 2.754320 4.535147 3.543809 3.562978 24 H 2.760264 2.674958 3.808578 3.706021 2.166300 16 17 18 19 20 16 O 0.000000 17 C 2.959958 0.000000 18 H 3.637108 1.079557 0.000000 19 H 3.729010 1.083124 1.766491 0.000000 20 H 2.307088 1.078481 1.768303 1.774610 0.000000 21 C 1.452539 3.294557 3.590532 4.290684 2.872589 22 H 2.027227 3.652953 3.764607 4.675425 3.057270 23 H 2.039882 4.250144 4.581956 5.206312 3.878812 24 H 2.089362 2.791507 2.924793 3.822432 2.724980 21 22 23 24 21 C 0.000000 22 H 1.078645 0.000000 23 H 1.076462 1.772762 0.000000 24 H 1.073634 1.783644 1.773738 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.402552 1.003555 0.501451 2 1 0 3.009719 1.477241 1.259640 3 6 0 2.696154 -0.301495 0.267442 4 1 0 3.525046 -0.662746 0.862943 5 6 0 1.389057 1.888177 -0.012645 6 1 0 1.045151 2.604509 0.731470 7 1 0 1.584610 2.355796 -0.978158 8 6 0 2.066597 -1.322496 -0.540683 9 1 0 2.405066 -1.373702 -1.573283 10 1 0 2.147606 -2.296038 -0.066020 11 6 0 -0.683444 0.767553 -0.765684 12 6 0 -0.553138 -0.593554 -1.058563 13 1 0 -0.934133 1.349218 -1.657460 14 1 0 -0.537025 -0.894857 -2.090311 15 8 0 -1.476416 1.075219 0.374019 16 8 0 -1.177813 -1.541492 -0.300794 17 6 0 -2.893814 0.821745 0.180669 18 1 0 -3.365585 0.982658 1.138261 19 1 0 -3.305713 1.510930 -0.546326 20 1 0 -3.045565 -0.196785 -0.139784 21 6 0 -0.892998 -1.620790 1.121340 22 1 0 -1.607349 -2.324265 1.519210 23 1 0 0.109029 -2.003270 1.213113 24 1 0 -0.982818 -0.654674 1.580952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7368757 0.9221254 0.7196907 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 544.8741480055 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.956671778 A.U. after 13 cycles Convg = 0.6698D-08 -V/T = 2.0036 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 0.003742963 0.023085913 0.006721925 2 1 -0.002647627 -0.000483527 -0.015155609 3 6 0.020557287 -0.009085979 -0.001609738 4 1 -0.005429229 0.002006797 -0.016590530 5 6 0.005577968 -0.007522716 0.009915548 6 1 0.009952831 0.000300242 0.001516240 7 1 0.013882372 -0.001004810 -0.021623982 8 6 -0.012644288 0.003507892 0.015699345 9 1 0.004871295 0.022760018 -0.013119083 10 1 0.004043138 0.001545230 0.004327165 11 6 -0.002836666 -0.005789242 0.007166454 12 6 -0.005588465 -0.001840905 0.005264890 13 1 -0.018357356 -0.008225696 0.007031358 14 1 -0.008161081 -0.009307868 0.008023642 15 8 -0.004137693 0.001565260 0.007346407 16 8 -0.002224066 -0.006760498 -0.004483668 17 6 0.000681437 -0.000111825 -0.000030912 18 1 -0.000256003 0.000500350 0.000791523 19 1 0.000564217 0.000392678 0.000125732 20 1 0.000131404 0.002150384 -0.000432053 21 6 0.003631623 -0.004112962 0.000160549 22 1 -0.000741139 0.000192358 0.000033432 23 1 -0.004640570 -0.002149528 -0.000512568 24 1 0.000027648 -0.001611565 -0.000566066 ------------------------------------------------------------------- Cartesian Forces: Max 0.023085913 RMS 0.008167018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019317542 RMS 0.004209660 Search for a saddle point. Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04549 -0.00296 -0.00212 -0.00108 0.00051 Eigenvalues --- 0.00100 0.00452 0.00600 0.00896 0.01104 Eigenvalues --- 0.01366 0.01621 0.01914 0.02345 0.02806 Eigenvalues --- 0.02928 0.03411 0.04232 0.04664 0.04920 Eigenvalues --- 0.06262 0.06448 0.06967 0.07507 0.08605 Eigenvalues --- 0.09351 0.09735 0.10284 0.10687 0.11117 Eigenvalues --- 0.11422 0.11831 0.12226 0.13697 0.13996 Eigenvalues --- 0.14811 0.14964 0.15938 0.16708 0.17736 Eigenvalues --- 0.21544 0.22191 0.27910 0.29036 0.29483 Eigenvalues --- 0.30059 0.30499 0.31204 0.32216 0.34391 Eigenvalues --- 0.35348 0.36487 0.37861 0.38109 0.39420 Eigenvalues --- 0.39909 0.40032 0.40322 0.40523 0.41412 Eigenvalues --- 0.43157 0.45517 0.46088 0.50858 0.82601 Eigenvalues --- 2.43636 Eigenvectors required to have negative eigenvalues: R8 D6 R14 R10 R18 1 0.36701 0.26893 0.26285 0.25242 0.21286 D10 D18 R9 D8 D42 1 0.20555 -0.19658 0.19311 0.17537 0.16370 RFO step: Lambda0=4.419718571D-03 Lambda=-4.18021892D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.02743719 RMS(Int)= 0.00037818 Iteration 2 RMS(Cart)= 0.00045313 RMS(Int)= 0.00016360 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00016360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04220 -0.00094 0.00000 -0.00063 -0.00063 2.04157 R2 2.56622 0.00499 0.00000 0.00051 0.00050 2.56672 R3 2.72148 -0.01769 0.00000 -0.01266 -0.01264 2.70884 R4 2.04596 -0.00072 0.00000 -0.00148 -0.00148 2.04448 R5 2.73316 -0.01932 0.00000 -0.01529 -0.01533 2.71783 R6 2.05721 -0.00287 0.00000 0.00003 0.00006 2.05726 R7 2.06069 -0.00424 0.00000 -0.00124 -0.00116 2.05953 R8 4.67421 -0.00676 0.00000 -0.09192 -0.09204 4.58217 R9 5.47470 -0.01121 0.00000 -0.08974 -0.08969 5.38501 R10 5.54303 -0.00934 0.00000 -0.07739 -0.07727 5.46576 R11 5.24777 -0.01409 0.00000 -0.08088 -0.08094 5.16683 R12 2.05576 -0.00164 0.00000 -0.00044 -0.00053 2.05523 R13 2.05246 -0.00074 0.00000 0.00484 0.00479 2.05725 R14 5.23102 -0.00382 0.00000 -0.11938 -0.11960 5.11142 R15 5.78240 -0.00598 0.00000 -0.09583 -0.09569 5.68671 R16 5.13064 -0.00080 0.00000 0.02038 0.02058 5.15122 R17 5.86258 -0.01292 0.00000 -0.12422 -0.12427 5.73831 R18 6.31791 -0.00346 0.00000 -0.11662 -0.11671 6.20120 R19 2.64249 -0.00419 0.00000 0.00404 0.00406 2.64655 R20 2.06702 -0.00351 0.00000 -0.00142 -0.00143 2.06560 R21 2.68739 -0.00231 0.00000 -0.00286 -0.00286 2.68453 R22 2.03139 -0.00125 0.00000 0.00267 0.00262 2.03401 R23 2.57933 0.00874 0.00000 0.01692 0.01680 2.59613 R24 2.74541 0.00172 0.00000 0.00083 0.00083 2.74623 R25 2.74490 0.00256 0.00000 -0.00308 -0.00305 2.74185 R26 2.04007 -0.00029 0.00000 -0.00061 -0.00061 2.03946 R27 2.04681 0.00058 0.00000 0.00043 0.00043 2.04724 R28 2.03803 -0.00093 0.00000 -0.00032 -0.00032 2.03771 R29 2.03834 -0.00022 0.00000 -0.00007 -0.00007 2.03827 R30 2.03422 -0.00184 0.00000 0.00053 0.00078 2.03500 R31 2.02887 -0.00111 0.00000 0.00048 0.00048 2.02936 A1 2.00497 -0.00146 0.00000 -0.00284 -0.00279 2.00218 A2 1.95691 0.00031 0.00000 0.00526 0.00532 1.96224 A3 2.31986 0.00113 0.00000 -0.00297 -0.00314 2.31672 A4 1.97295 0.00022 0.00000 0.00688 0.00700 1.97995 A5 2.31936 -0.00038 0.00000 -0.01351 -0.01377 2.30559 A6 1.98781 0.00012 0.00000 0.00665 0.00677 1.99458 A7 1.96330 0.00046 0.00000 0.00324 0.00318 1.96648 A8 2.04123 0.00200 0.00000 0.00103 0.00116 2.04240 A9 2.00429 -0.00025 0.00000 -0.00894 -0.00910 1.99519 A10 2.28198 0.00082 0.00000 0.00207 0.00203 2.28402 A11 1.96026 0.00095 0.00000 -0.00295 -0.00291 1.95734 A12 1.83088 -0.00187 0.00000 -0.00475 -0.00478 1.82610 A13 1.28793 -0.00312 0.00000 -0.00076 -0.00076 1.28717 A14 2.01325 0.00365 0.00000 0.02458 0.02455 2.03781 A15 1.93489 0.00103 0.00000 -0.00335 -0.00344 1.93146 A16 1.90772 -0.00106 0.00000 0.00322 0.00311 1.91083 A17 2.15877 -0.00094 0.00000 0.01182 0.01186 2.17063 A18 1.70109 -0.00080 0.00000 -0.02741 -0.02785 1.67324 A19 1.92776 0.00007 0.00000 -0.01402 -0.01397 1.91379 A20 1.35985 -0.00504 0.00000 -0.01358 -0.01363 1.34622 A21 2.54219 -0.00315 0.00000 0.00839 0.00850 2.55069 A22 1.99331 0.00015 0.00000 -0.00797 -0.00801 1.98530 A23 1.10035 -0.00196 0.00000 -0.00680 -0.00628 1.09407 A24 1.05241 0.00297 0.00000 0.02012 0.02011 1.07251 A25 1.31675 0.00288 0.00000 0.02666 0.02675 1.34350 A26 2.01161 -0.00209 0.00000 0.00205 0.00203 2.01364 A27 1.69633 -0.00416 0.00000 -0.00588 -0.00593 1.69040 A28 0.64279 0.00043 0.00000 0.00886 0.00902 0.65181 A29 2.29370 -0.00109 0.00000 0.01229 0.01229 2.30599 A30 1.79073 -0.00269 0.00000 -0.01089 -0.01095 1.77979 A31 1.35315 -0.00498 0.00000 -0.00715 -0.00711 1.34604 A32 2.05394 -0.00301 0.00000 -0.00810 -0.00827 2.04567 A33 1.39049 -0.00171 0.00000 -0.00492 -0.00487 1.38562 A34 1.97468 -0.00527 0.00000 0.00525 0.00531 1.97999 A35 1.94788 0.00179 0.00000 -0.00118 -0.00121 1.94667 A36 2.01573 0.00983 0.00000 0.00447 0.00453 2.02026 A37 1.99385 -0.00613 0.00000 0.00141 0.00139 1.99523 A38 1.88108 -0.00032 0.00000 0.00285 0.00280 1.88388 A39 1.71770 -0.00288 0.00000 0.00750 0.00717 1.72487 A40 0.55656 0.00024 0.00000 0.00894 0.00911 0.56567 A41 1.94806 -0.00108 0.00000 0.00444 0.00431 1.95237 A42 1.32429 -0.00190 0.00000 -0.00052 -0.00053 1.32376 A43 1.93250 -0.00275 0.00000 0.01013 0.00981 1.94231 A44 2.10454 0.00072 0.00000 0.01166 0.01178 2.11632 A45 1.70127 -0.00117 0.00000 0.00475 0.00481 1.70607 A46 1.42147 -0.00282 0.00000 0.00166 0.00123 1.42270 A47 2.06604 -0.00329 0.00000 -0.00945 -0.00964 2.05641 A48 2.11423 0.00493 0.00000 -0.00125 -0.00082 2.11341 A49 1.92309 0.00079 0.00000 -0.00043 -0.00071 1.92238 A50 1.98189 0.00057 0.00000 0.00470 0.00470 1.98659 A51 2.08487 0.00139 0.00000 0.00255 0.00267 2.08754 A52 1.85698 -0.00092 0.00000 -0.00015 -0.00015 1.85684 A53 1.92765 -0.00052 0.00000 -0.00164 -0.00164 1.92601 A54 1.91941 0.00319 0.00000 0.00391 0.00391 1.92332 A55 1.91170 -0.00043 0.00000 0.00050 0.00050 1.91221 A56 1.92074 0.00006 0.00000 0.00097 0.00097 1.92171 A57 1.92621 -0.00135 0.00000 -0.00345 -0.00345 1.92275 A58 1.84096 0.00080 0.00000 -0.00043 -0.00066 1.84030 A59 1.86021 0.00078 0.00000 0.02101 0.02135 1.88156 A60 1.93221 0.00042 0.00000 -0.00345 -0.00339 1.92882 A61 1.93189 -0.00019 0.00000 -0.00297 -0.00280 1.92909 A62 1.95364 -0.00051 0.00000 -0.00188 -0.00191 1.95173 A63 1.94025 -0.00112 0.00000 -0.01060 -0.01100 1.92925 A64 2.12586 -0.00126 0.00000 -0.03965 -0.03980 2.08606 D1 -0.03156 -0.00034 0.00000 -0.00205 -0.00206 -0.03362 D2 3.01883 -0.00086 0.00000 -0.00128 -0.00140 3.01744 D3 -3.10972 0.00004 0.00000 0.00976 0.00983 -3.09989 D4 -0.05932 -0.00048 0.00000 0.01053 0.01049 -0.04884 D5 -0.53910 0.00528 0.00000 0.03581 0.03568 -0.50342 D6 1.76798 0.00925 0.00000 0.03583 0.03582 1.80380 D7 -2.61016 0.00619 0.00000 0.03331 0.03323 -2.57693 D8 -2.91959 0.00701 0.00000 0.03675 0.03684 -2.88274 D9 2.54037 0.00486 0.00000 0.02403 0.02378 2.56416 D10 -1.43573 0.00883 0.00000 0.02405 0.02393 -1.41180 D11 0.46931 0.00577 0.00000 0.02153 0.02133 0.49065 D12 0.15989 0.00659 0.00000 0.02497 0.02495 0.18483 D13 1.54764 -0.00903 0.00000 -0.02687 -0.02671 1.52093 D14 -2.52830 -0.00502 0.00000 -0.02887 -0.02876 -2.55705 D15 -0.34626 -0.00452 0.00000 -0.03368 -0.03368 -0.37994 D16 -0.06053 -0.00450 0.00000 -0.03193 -0.03202 -0.09256 D17 -1.41231 -0.00746 0.00000 -0.04589 -0.04546 -1.45777 D18 -1.68574 -0.00955 0.00000 -0.02609 -0.02605 -1.71179 D19 0.52151 -0.00555 0.00000 -0.02810 -0.02810 0.49341 D20 2.70354 -0.00505 0.00000 -0.03291 -0.03302 2.67052 D21 2.98927 -0.00502 0.00000 -0.03116 -0.03136 2.95791 D22 1.63750 -0.00798 0.00000 -0.04512 -0.04480 1.59270 D23 -0.36070 -0.00321 0.00000 -0.02462 -0.02466 -0.38536 D24 1.77959 0.00491 0.00000 -0.02212 -0.02214 1.75745 D25 0.27667 0.00397 0.00000 0.02315 0.02342 0.30009 D26 -1.93309 -0.00001 0.00000 0.01954 0.01945 -1.91364 D27 1.80614 0.00473 0.00000 -0.00438 -0.00430 1.80184 D28 -0.40362 0.00075 0.00000 -0.00800 -0.00826 -0.41189 D29 1.72992 0.00008 0.00000 0.04776 0.04726 1.77718 D30 -1.11810 0.00075 0.00000 0.01664 0.01663 -1.10147 D31 -2.63950 0.00172 0.00000 0.05781 0.05778 -2.58172 D32 -0.15512 0.00100 0.00000 0.02974 0.02968 -0.12543 D33 -0.41601 0.00090 0.00000 0.02971 0.02959 -0.38642 D34 0.02731 -0.00053 0.00000 0.00378 0.00384 0.03115 D35 -0.34346 -0.00140 0.00000 -0.00517 -0.00531 -0.34877 D36 0.25412 -0.00174 0.00000 0.00548 0.00550 0.25962 D37 -1.82987 0.00256 0.00000 -0.00348 -0.00343 -1.83330 D38 1.98066 -0.00164 0.00000 0.01508 0.01495 1.99561 D39 -0.25885 0.00084 0.00000 0.00772 0.00797 -0.25089 D40 -0.62963 -0.00003 0.00000 -0.00123 -0.00118 -0.63081 D41 -0.03204 -0.00037 0.00000 0.00942 0.00963 -0.02241 D42 -2.11603 0.00393 0.00000 0.00045 0.00070 -2.11534 D43 1.69449 -0.00027 0.00000 0.01902 0.01908 1.71357 D44 0.47509 -0.00058 0.00000 0.01130 0.01133 0.48642 D45 0.10431 -0.00145 0.00000 0.00236 0.00218 0.10649 D46 0.70190 -0.00179 0.00000 0.01301 0.01299 0.71489 D47 -1.38209 0.00251 0.00000 0.00404 0.00406 -1.37803 D48 2.42843 -0.00169 0.00000 0.02261 0.02244 2.45087 D49 2.03583 -0.00287 0.00000 0.00164 0.00171 2.03754 D50 1.66506 -0.00374 0.00000 -0.00731 -0.00744 1.65762 D51 2.26264 -0.00408 0.00000 0.00334 0.00337 2.26601 D52 0.17865 0.00022 0.00000 -0.00562 -0.00556 0.17309 D53 -2.29400 -0.00399 0.00000 0.01295 0.01282 -2.28119 D54 -1.93147 -0.00051 0.00000 0.00690 0.00699 -1.92448 D55 -2.30225 -0.00138 0.00000 -0.00205 -0.00216 -2.30441 D56 -1.70466 -0.00172 0.00000 0.00861 0.00865 -1.69601 D57 2.49453 0.00258 0.00000 -0.00036 -0.00028 2.49425 D58 0.02188 -0.00162 0.00000 0.01821 0.01810 0.03997 D59 2.91880 -0.00285 0.00000 0.00531 0.00531 2.92412 D60 2.78397 -0.00131 0.00000 -0.00508 -0.00514 2.77883 D61 2.61653 -0.00409 0.00000 0.00737 0.00745 2.62398 D62 -1.22716 -0.00359 0.00000 0.00599 0.00596 -1.22120 D63 1.06719 0.00281 0.00000 0.01023 0.01024 1.07743 D64 1.01416 -0.00080 0.00000 0.00554 0.00558 1.01974 D65 1.30712 -0.00015 0.00000 0.01472 0.01495 1.32207 D66 1.08281 -0.00053 0.00000 0.01149 0.01157 1.09438 D67 -1.02339 -0.00056 0.00000 -0.00309 -0.00298 -1.02637 D68 2.73858 -0.00288 0.00000 0.01722 0.01724 2.75582 D69 3.03062 0.00126 0.00000 -0.03270 -0.03270 2.99792 D70 -1.17923 -0.00008 0.00000 -0.03307 -0.03307 -1.21229 D71 0.95093 0.00001 0.00000 -0.03588 -0.03589 0.91504 D72 2.99032 -0.00049 0.00000 0.00433 0.00465 2.99496 D73 -1.23848 0.00004 0.00000 0.01059 0.01128 -1.22720 D74 0.87375 -0.00059 0.00000 0.00877 0.00921 0.88296 D75 0.63624 -0.00115 0.00000 -0.03186 -0.03165 0.60459 D76 2.62962 0.00012 0.00000 -0.02233 -0.02203 2.60759 D77 -1.47084 -0.00150 0.00000 -0.03474 -0.03446 -1.50530 Item Value Threshold Converged? Maximum Force 0.019318 0.000450 NO RMS Force 0.004210 0.000300 NO Maximum Displacement 0.125147 0.001800 NO RMS Displacement 0.027573 0.001200 NO Predicted change in Energy=-1.152674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295911 1.357328 0.494236 2 1 0 -2.336301 1.171718 0.718517 3 6 0 -0.564809 0.243895 0.228532 4 1 0 -1.131535 -0.673705 0.314110 5 6 0 -0.984469 2.756179 0.462236 6 1 0 -1.835302 3.368897 0.169259 7 1 0 -0.460325 3.166606 1.325142 8 6 0 0.784767 0.064441 -0.235038 9 1 0 1.563659 0.038205 0.523561 10 1 0 0.859578 -0.818636 -0.867289 11 6 0 0.755527 3.355823 -1.116495 12 6 0 1.615575 2.314113 -1.486008 13 1 0 1.285543 4.137804 -0.566601 14 1 0 2.607457 2.309352 -1.068065 15 8 0 -0.103207 3.839553 -2.139560 16 8 0 1.643154 1.840484 -2.775304 17 6 0 0.587082 4.572645 -3.187413 18 1 0 -0.141226 4.753379 -3.963073 19 1 0 0.953851 5.518289 -2.806768 20 1 0 1.404356 3.986099 -3.575716 21 6 0 0.431927 1.305474 -3.368491 22 1 0 0.667998 1.145562 -4.408727 23 1 0 0.212946 0.369646 -2.882762 24 1 0 -0.383192 1.993691 -3.245286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080354 0.000000 3 C 1.358249 2.058913 0.000000 4 H 2.045620 2.240668 1.081893 0.000000 5 C 1.433459 2.098486 2.557792 3.436229 0.000000 6 H 2.107834 2.319543 3.373915 4.105959 1.088658 7 H 2.159189 2.804792 3.123413 4.027493 1.089855 8 C 2.555898 3.446214 1.438212 2.125708 3.295730 9 H 3.149299 4.066024 2.158640 2.795488 3.726138 10 H 3.351821 4.085332 2.087744 2.319750 4.236443 11 C 3.285854 4.206779 3.638197 4.673835 2.424779 12 C 3.648774 4.667153 3.461145 4.440055 3.278918 13 H 3.939584 4.854579 4.383898 5.456054 2.849622 14 H 4.310849 5.378367 4.001318 4.978865 3.929810 15 O 3.810625 4.502516 4.330091 5.239031 2.952908 16 O 4.422831 5.337611 4.055518 4.854330 4.269024 17 C 5.238174 5.947164 5.633259 6.537469 4.369126 18 H 5.721370 6.289987 6.171257 6.980562 4.927802 19 H 5.768159 6.491950 6.272050 7.240822 4.698162 20 H 5.546746 6.352456 5.688058 6.578394 4.850180 21 C 4.231877 4.938078 3.880594 4.463531 4.334189 22 H 5.285909 5.942654 4.882314 5.371521 5.389900 23 H 3.828353 4.484550 3.209496 3.621629 4.279994 24 H 3.901543 4.494664 3.893864 4.510467 3.832576 6 7 8 9 10 6 H 0.000000 7 H 1.807636 0.000000 8 C 4.236466 3.688881 0.000000 9 H 4.771999 3.811291 1.087582 0.000000 10 H 5.086477 4.736143 1.088652 1.778868 0.000000 11 C 2.892357 2.734171 3.407494 3.788067 4.183185 12 C 3.970016 3.597036 2.704846 3.036581 3.281533 13 H 3.297329 2.751358 4.117401 4.251178 4.983789 14 H 4.731988 3.984170 3.009279 2.963258 3.588830 15 O 2.924434 3.547471 4.320552 4.931623 4.923855 16 O 4.806886 4.795506 3.216226 3.759926 3.365328 17 C 4.310940 4.841194 5.392541 5.940218 5.875640 18 H 4.675773 5.530361 6.061505 6.728253 6.452351 19 H 4.610423 4.960140 6.032151 6.441606 6.627751 20 H 4.990107 5.307261 5.188779 5.693446 5.542368 21 C 4.681210 5.127389 3.388685 4.246747 3.309190 22 H 5.671657 6.183445 4.313020 5.133802 4.054203 23 H 4.744013 5.097326 2.725907 3.679309 2.427401 24 H 3.957137 4.719162 3.761346 4.671013 3.886969 11 12 13 14 15 11 C 0.000000 12 C 1.400493 0.000000 13 H 1.093066 2.068835 0.000000 14 H 2.127696 1.076350 2.311311 0.000000 15 O 1.420592 2.389207 2.119382 3.292008 0.000000 16 O 2.415736 1.373815 3.206857 2.016031 2.729510 17 C 2.407848 3.008911 2.746925 3.700817 1.453245 18 H 3.295502 3.895153 3.735054 4.680769 2.040030 19 H 2.751838 3.528318 2.652190 4.006841 2.093011 20 H 2.620305 2.684591 3.015279 3.247653 2.087287 21 C 3.062701 2.441745 4.074475 3.321546 2.866740 22 H 3.966322 3.287203 4.908850 4.034345 3.605755 23 H 3.511602 2.774750 4.551272 3.576209 3.562662 24 H 2.771973 2.681938 3.815396 3.712669 2.169844 16 17 18 19 20 16 O 0.000000 17 C 2.958010 0.000000 18 H 3.616595 1.079233 0.000000 19 H 3.741975 1.083353 1.766727 0.000000 20 H 2.302465 1.078310 1.768498 1.772524 0.000000 21 C 1.450923 3.275862 3.545431 4.282027 2.859075 22 H 2.025319 3.639101 3.724217 4.665697 3.050374 23 H 2.054363 4.230602 4.528755 5.202235 3.870191 24 H 2.085769 2.756045 2.861755 3.795098 2.697072 21 22 23 24 21 C 0.000000 22 H 1.078607 0.000000 23 H 1.076875 1.771352 0.000000 24 H 1.073891 1.782672 1.767577 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.362540 0.994978 0.518352 2 1 0 2.945403 1.457535 1.301598 3 6 0 2.653790 -0.311885 0.290047 4 1 0 3.456164 -0.688756 0.910252 5 6 0 1.372237 1.879657 -0.021506 6 1 0 1.025905 2.614270 0.703459 7 1 0 1.585300 2.328497 -0.991522 8 6 0 2.036122 -1.305566 -0.546339 9 1 0 2.372693 -1.353941 -1.579400 10 1 0 2.110378 -2.291414 -0.090540 11 6 0 -0.653423 0.774969 -0.767106 12 6 0 -0.519847 -0.587299 -1.063357 13 1 0 -0.900936 1.357074 -1.658557 14 1 0 -0.505230 -0.876933 -2.099903 15 8 0 -1.444217 1.084305 0.371769 16 8 0 -1.162947 -1.542583 -0.314210 17 6 0 -2.862547 0.825440 0.189426 18 1 0 -3.323005 0.957593 1.156514 19 1 0 -3.287061 1.531601 -0.513978 20 1 0 -3.015066 -0.183575 -0.158969 21 6 0 -0.901958 -1.632093 1.110238 22 1 0 -1.622586 -2.338906 1.490374 23 1 0 0.099176 -2.007463 1.238639 24 1 0 -1.005297 -0.668564 1.573028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7342122 0.9448660 0.7343438 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 547.2751231883 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.967983039 A.U. after 15 cycles Convg = 0.5172D-08 -V/T = 2.0036 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 0.001087518 0.015644419 0.006029721 2 1 -0.002258554 -0.000200988 -0.014079852 3 6 0.016532861 -0.004432540 0.001201955 4 1 -0.004750611 0.002243930 -0.015803089 5 6 0.010805807 -0.001898439 0.007233268 6 1 0.010131787 -0.000096988 0.000997337 7 1 0.012489388 -0.001008949 -0.020101180 8 6 -0.005964873 0.000945726 0.010395044 9 1 0.002945540 0.022962846 -0.011532107 10 1 0.004217975 0.003725403 0.003861917 11 6 -0.008366015 -0.005095288 0.010276050 12 6 -0.005426124 -0.010004415 0.003712358 13 1 -0.017645877 -0.007441613 0.006560919 14 1 -0.008463876 -0.009237112 0.006297640 15 8 -0.003450612 0.001701119 0.005218293 16 8 -0.001418837 -0.005185095 -0.000613780 17 6 0.001341511 0.000805502 0.000802491 18 1 -0.000339323 0.000556256 0.000613406 19 1 0.000307469 0.000415710 0.000079690 20 1 -0.000234961 0.001556766 -0.000516045 21 6 0.001678290 -0.002661700 0.000097323 22 1 -0.000642791 0.000133538 -0.000079127 23 1 -0.002421884 -0.001860282 0.000237781 24 1 -0.000153808 -0.001567806 -0.000890013 ------------------------------------------------------------------- Cartesian Forces: Max 0.022962846 RMS 0.007271928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014416753 RMS 0.003785792 Search for a saddle point. Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04752 -0.00385 -0.00212 -0.00113 0.00084 Eigenvalues --- 0.00175 0.00542 0.00705 0.00932 0.01090 Eigenvalues --- 0.01398 0.01620 0.01930 0.02359 0.02827 Eigenvalues --- 0.02959 0.03518 0.04241 0.04665 0.04943 Eigenvalues --- 0.06269 0.06486 0.06996 0.07503 0.08629 Eigenvalues --- 0.09347 0.09733 0.10290 0.10686 0.11107 Eigenvalues --- 0.11363 0.11825 0.12221 0.13702 0.14008 Eigenvalues --- 0.14795 0.14960 0.15941 0.16677 0.17737 Eigenvalues --- 0.21565 0.22192 0.27916 0.29041 0.29493 Eigenvalues --- 0.30061 0.30506 0.31194 0.32265 0.34373 Eigenvalues --- 0.35365 0.36482 0.37862 0.38107 0.39421 Eigenvalues --- 0.39901 0.40032 0.40321 0.40524 0.41410 Eigenvalues --- 0.43167 0.45502 0.45998 0.50859 0.82648 Eigenvalues --- 2.43618 Eigenvectors required to have negative eigenvalues: R8 R14 R10 D6 R18 1 0.37773 0.28584 0.26241 0.25874 0.23806 R9 D10 D18 D8 D42 1 0.20598 0.19379 -0.17916 0.16226 0.15906 RFO step: Lambda0=1.013589894D-03 Lambda=-4.11686756D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.03360107 RMS(Int)= 0.00041873 Iteration 2 RMS(Cart)= 0.00047124 RMS(Int)= 0.00016622 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00016622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04157 -0.00071 0.00000 -0.00160 -0.00160 2.03998 R2 2.56672 0.00323 0.00000 -0.00075 -0.00073 2.56599 R3 2.70884 -0.01221 0.00000 -0.01305 -0.01299 2.69586 R4 2.04448 -0.00066 0.00000 -0.00050 -0.00050 2.04398 R5 2.71783 -0.01442 0.00000 -0.01887 -0.01890 2.69893 R6 2.05726 -0.00254 0.00000 -0.00381 -0.00393 2.05333 R7 2.05953 -0.00391 0.00000 -0.00522 -0.00530 2.05422 R8 4.58217 -0.00819 0.00000 -0.13131 -0.13158 4.45059 R9 5.38501 -0.01168 0.00000 -0.13911 -0.13897 5.24604 R10 5.46576 -0.01004 0.00000 -0.12417 -0.12402 5.34174 R11 5.16683 -0.01350 0.00000 -0.13085 -0.13076 5.03608 R12 2.05523 -0.00201 0.00000 -0.00430 -0.00411 2.05112 R13 2.05725 -0.00113 0.00000 -0.00298 -0.00280 2.05446 R14 5.11142 -0.00500 0.00000 -0.04581 -0.04604 5.06538 R15 5.68671 -0.00707 0.00000 -0.04969 -0.04986 5.63685 R16 5.15122 -0.00150 0.00000 -0.04343 -0.04343 5.10779 R17 5.73831 -0.01254 0.00000 -0.07458 -0.07449 5.66382 R18 6.20120 -0.00504 0.00000 -0.03569 -0.03575 6.16545 R19 2.64655 -0.00105 0.00000 -0.00034 -0.00035 2.64620 R20 2.06560 -0.00263 0.00000 -0.00168 -0.00166 2.06394 R21 2.68453 -0.00131 0.00000 0.00221 0.00221 2.68674 R22 2.03401 -0.00157 0.00000 -0.00227 -0.00221 2.03180 R23 2.59613 0.00472 0.00000 0.00516 0.00519 2.60133 R24 2.74623 0.00149 0.00000 0.00119 0.00119 2.74742 R25 2.74185 0.00244 0.00000 -0.00150 -0.00140 2.74045 R26 2.03946 -0.00012 0.00000 0.00036 0.00036 2.03981 R27 2.04724 0.00049 0.00000 0.00064 0.00064 2.04788 R28 2.03771 -0.00084 0.00000 0.00018 0.00018 2.03789 R29 2.03827 -0.00008 0.00000 -0.00014 -0.00014 2.03813 R30 2.03500 -0.00180 0.00000 -0.00309 -0.00297 2.03203 R31 2.02936 -0.00099 0.00000 0.00069 0.00069 2.03005 A1 2.00218 -0.00076 0.00000 0.00015 0.00024 2.00242 A2 1.96224 0.00073 0.00000 0.00934 0.00939 1.97163 A3 2.31672 0.00002 0.00000 -0.00977 -0.00994 2.30678 A4 1.97995 -0.00011 0.00000 0.00051 0.00060 1.98056 A5 2.30559 0.00040 0.00000 -0.00025 -0.00057 2.30502 A6 1.99458 -0.00032 0.00000 -0.00120 -0.00104 1.99354 A7 1.96648 0.00000 0.00000 -0.00194 -0.00200 1.96448 A8 2.04240 0.00147 0.00000 0.00495 0.00521 2.04760 A9 1.99519 -0.00020 0.00000 0.00074 0.00038 1.99557 A10 2.28402 0.00103 0.00000 0.01701 0.01696 2.30097 A11 1.95734 0.00099 0.00000 -0.00030 -0.00037 1.95698 A12 1.82610 -0.00155 0.00000 -0.01159 -0.01167 1.81442 A13 1.28717 -0.00232 0.00000 -0.01060 -0.01057 1.27660 A14 2.03781 0.00205 0.00000 0.00777 0.00757 2.04537 A15 1.93146 0.00156 0.00000 0.00957 0.00967 1.94113 A16 1.91083 -0.00152 0.00000 -0.02075 -0.02096 1.88987 A17 2.17063 -0.00126 0.00000 -0.01185 -0.01205 2.15858 A18 1.67324 -0.00085 0.00000 -0.03507 -0.03529 1.63795 A19 1.91379 0.00080 0.00000 0.01039 0.01006 1.92385 A20 1.34622 -0.00396 0.00000 -0.01599 -0.01577 1.33045 A21 2.55069 -0.00169 0.00000 0.01732 0.01654 2.56723 A22 1.98530 -0.00021 0.00000 -0.00287 -0.00289 1.98241 A23 1.09407 -0.00158 0.00000 0.01799 0.01815 1.11223 A24 1.07251 0.00253 0.00000 0.00482 0.00492 1.07743 A25 1.34350 0.00237 0.00000 0.00832 0.00845 1.35195 A26 2.01364 -0.00186 0.00000 0.00674 0.00665 2.02029 A27 1.69040 -0.00359 0.00000 -0.00477 -0.00485 1.68556 A28 0.65181 0.00060 0.00000 0.01456 0.01487 0.66667 A29 2.30599 -0.00085 0.00000 0.01916 0.01920 2.32519 A30 1.77979 -0.00241 0.00000 -0.02004 -0.02012 1.75967 A31 1.34604 -0.00455 0.00000 -0.00909 -0.00916 1.33687 A32 2.04567 -0.00291 0.00000 -0.00427 -0.00457 2.04109 A33 1.38562 -0.00147 0.00000 -0.01492 -0.01487 1.37075 A34 1.97999 -0.00460 0.00000 0.00810 0.00824 1.98823 A35 1.94667 0.00148 0.00000 0.00516 0.00513 1.95181 A36 2.02026 0.00932 0.00000 0.00440 0.00447 2.02473 A37 1.99523 -0.00615 0.00000 -0.00472 -0.00473 1.99050 A38 1.88388 0.00000 0.00000 -0.00200 -0.00208 1.88181 A39 1.72487 -0.00248 0.00000 0.00134 0.00132 1.72620 A40 0.56567 0.00040 0.00000 0.00563 0.00562 0.57129 A41 1.95237 -0.00130 0.00000 -0.01513 -0.01527 1.93710 A42 1.32376 -0.00150 0.00000 -0.00469 -0.00458 1.31918 A43 1.94231 -0.00197 0.00000 0.01511 0.01500 1.95731 A44 2.11632 0.00109 0.00000 0.00574 0.00556 2.12188 A45 1.70607 -0.00128 0.00000 -0.01038 -0.01040 1.69567 A46 1.42270 -0.00244 0.00000 0.00319 0.00330 1.42600 A47 2.05641 -0.00288 0.00000 -0.00701 -0.00703 2.04938 A48 2.11341 0.00446 0.00000 0.00162 0.00172 2.11513 A49 1.92238 0.00040 0.00000 0.00832 0.00827 1.93065 A50 1.98659 -0.00006 0.00000 -0.00700 -0.00700 1.97959 A51 2.08754 0.00202 0.00000 -0.00315 -0.00318 2.08436 A52 1.85684 -0.00085 0.00000 -0.00204 -0.00204 1.85479 A53 1.92601 -0.00036 0.00000 0.00259 0.00259 1.92860 A54 1.92332 0.00248 0.00000 -0.00042 -0.00042 1.92290 A55 1.91221 -0.00048 0.00000 -0.00252 -0.00252 1.90968 A56 1.92171 0.00000 0.00000 -0.00030 -0.00030 1.92141 A57 1.92275 -0.00079 0.00000 0.00251 0.00251 1.92526 A58 1.84030 0.00093 0.00000 0.00150 0.00148 1.84177 A59 1.88156 -0.00012 0.00000 -0.01089 -0.01086 1.87071 A60 1.92882 0.00085 0.00000 0.00480 0.00480 1.93362 A61 1.92909 -0.00020 0.00000 0.00057 0.00056 1.92965 A62 1.95173 -0.00064 0.00000 -0.00208 -0.00208 1.94965 A63 1.92925 -0.00072 0.00000 0.00554 0.00553 1.93478 A64 2.08606 -0.00106 0.00000 0.00694 0.00683 2.09289 D1 -0.03362 -0.00023 0.00000 0.00430 0.00459 -0.02903 D2 3.01744 -0.00074 0.00000 -0.00952 -0.00927 3.00817 D3 -3.09989 -0.00008 0.00000 0.00908 0.00951 -3.09039 D4 -0.04884 -0.00059 0.00000 -0.00474 -0.00435 -0.05319 D5 -0.50342 0.00509 0.00000 0.04937 0.04937 -0.45405 D6 1.80380 0.00811 0.00000 0.05193 0.05203 1.85583 D7 -2.57693 0.00597 0.00000 0.05003 0.05012 -2.52681 D8 -2.88274 0.00665 0.00000 0.05022 0.05058 -2.83216 D9 2.56416 0.00489 0.00000 0.04440 0.04424 2.60839 D10 -1.41180 0.00791 0.00000 0.04695 0.04689 -1.36491 D11 0.49065 0.00577 0.00000 0.04505 0.04498 0.53563 D12 0.18483 0.00644 0.00000 0.04524 0.04545 0.23029 D13 1.52093 -0.00885 0.00000 -0.05948 -0.05922 1.46171 D14 -2.55705 -0.00460 0.00000 -0.02977 -0.02941 -2.58647 D15 -0.37994 -0.00422 0.00000 -0.02975 -0.02950 -0.40944 D16 -0.09256 -0.00438 0.00000 -0.03747 -0.03728 -0.12983 D17 -1.45777 -0.00673 0.00000 -0.02425 -0.02446 -1.48223 D18 -1.71179 -0.00936 0.00000 -0.07332 -0.07309 -1.78488 D19 0.49341 -0.00511 0.00000 -0.04361 -0.04328 0.45013 D20 2.67052 -0.00473 0.00000 -0.04359 -0.04337 2.62715 D21 2.95791 -0.00489 0.00000 -0.05131 -0.05115 2.90676 D22 1.59270 -0.00723 0.00000 -0.03809 -0.03833 1.55436 D23 -0.38536 -0.00340 0.00000 -0.02882 -0.02883 -0.41419 D24 1.75745 0.00460 0.00000 -0.02360 -0.02362 1.73383 D25 0.30009 0.00379 0.00000 0.03242 0.03246 0.33254 D26 -1.91364 0.00001 0.00000 0.03075 0.03072 -1.88292 D27 1.80184 0.00462 0.00000 0.00390 0.00395 1.80579 D28 -0.41189 0.00084 0.00000 0.00224 0.00221 -0.40968 D29 1.77718 -0.00110 0.00000 -0.01160 -0.01172 1.76546 D30 -1.10147 0.00142 0.00000 0.05201 0.05264 -1.04883 D31 -2.58172 0.00123 0.00000 0.01571 0.01523 -2.56649 D32 -0.12543 0.00038 0.00000 -0.00649 -0.00648 -0.13192 D33 -0.38642 0.00009 0.00000 -0.00653 -0.00655 -0.39297 D34 0.03115 -0.00044 0.00000 -0.00490 -0.00500 0.02615 D35 -0.34877 -0.00130 0.00000 -0.01169 -0.01153 -0.36030 D36 0.25962 -0.00164 0.00000 -0.01336 -0.01364 0.24598 D37 -1.83330 0.00215 0.00000 0.00387 0.00377 -1.82953 D38 1.99561 -0.00101 0.00000 -0.00375 -0.00387 1.99174 D39 -0.25089 0.00079 0.00000 -0.00457 -0.00455 -0.25544 D40 -0.63081 -0.00007 0.00000 -0.01136 -0.01108 -0.64189 D41 -0.02241 -0.00041 0.00000 -0.01303 -0.01319 -0.03560 D42 -2.11534 0.00338 0.00000 0.00420 0.00422 -2.11111 D43 1.71357 0.00021 0.00000 -0.00341 -0.00342 1.71015 D44 0.48642 -0.00046 0.00000 0.00759 0.00757 0.49398 D45 0.10649 -0.00132 0.00000 0.00081 0.00104 0.10753 D46 0.71489 -0.00166 0.00000 -0.00087 -0.00107 0.71382 D47 -1.37803 0.00213 0.00000 0.01637 0.01634 -1.36169 D48 2.45087 -0.00104 0.00000 0.00875 0.00870 2.45957 D49 2.03754 -0.00258 0.00000 -0.00916 -0.00927 2.02827 D50 1.65762 -0.00345 0.00000 -0.01595 -0.01579 1.64182 D51 2.26601 -0.00379 0.00000 -0.01763 -0.01790 2.24811 D52 0.17309 0.00001 0.00000 -0.00039 -0.00049 0.17260 D53 -2.28119 -0.00316 0.00000 -0.00801 -0.00813 -2.28932 D54 -1.92448 -0.00098 0.00000 -0.00653 -0.00656 -1.93104 D55 -2.30441 -0.00184 0.00000 -0.01332 -0.01309 -2.31749 D56 -1.69601 -0.00218 0.00000 -0.01499 -0.01520 -1.71121 D57 2.49425 0.00161 0.00000 0.00224 0.00221 2.49647 D58 0.03997 -0.00156 0.00000 -0.00538 -0.00543 0.03455 D59 2.92412 -0.00292 0.00000 -0.01505 -0.01496 2.90916 D60 2.77883 -0.00140 0.00000 -0.02598 -0.02606 2.75277 D61 2.62398 -0.00420 0.00000 -0.01662 -0.01657 2.60740 D62 -1.22120 -0.00328 0.00000 -0.00809 -0.00813 -1.22933 D63 1.07743 0.00217 0.00000 -0.00066 -0.00067 1.07676 D64 1.01974 -0.00037 0.00000 -0.00247 -0.00246 1.01728 D65 1.32207 -0.00012 0.00000 -0.00600 -0.00619 1.31588 D66 1.09438 0.00000 0.00000 0.00734 0.00731 1.10169 D67 -1.02637 -0.00066 0.00000 -0.00173 -0.00167 -1.02804 D68 2.75582 -0.00229 0.00000 -0.00362 -0.00363 2.75219 D69 2.99792 0.00123 0.00000 0.03323 0.03323 3.03115 D70 -1.21229 -0.00003 0.00000 0.03042 0.03042 -1.18188 D71 0.91504 0.00039 0.00000 0.03501 0.03501 0.95006 D72 2.99496 -0.00040 0.00000 0.00753 0.00753 3.00250 D73 -1.22720 -0.00021 0.00000 0.00368 0.00370 -1.22350 D74 0.88296 -0.00066 0.00000 0.00649 0.00649 0.88946 D75 0.60459 -0.00115 0.00000 0.00613 0.00612 0.61072 D76 2.60759 -0.00021 0.00000 0.00211 0.00212 2.60972 D77 -1.50530 -0.00169 0.00000 0.00379 0.00380 -1.50150 Item Value Threshold Converged? Maximum Force 0.014417 0.000450 NO RMS Force 0.003786 0.000300 NO Maximum Displacement 0.179079 0.001800 NO RMS Displacement 0.033752 0.001200 NO Predicted change in Energy=-1.451238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283806 1.378402 0.443355 2 1 0 -2.333475 1.202361 0.623753 3 6 0 -0.555107 0.260316 0.193016 4 1 0 -1.135046 -0.651485 0.239974 5 6 0 -0.945620 2.764280 0.432636 6 1 0 -1.785580 3.396163 0.157243 7 1 0 -0.405648 3.152713 1.292418 8 6 0 0.797588 0.073475 -0.225425 9 1 0 1.561922 0.090295 0.545040 10 1 0 0.900403 -0.819131 -0.837492 11 6 0 0.743016 3.339427 -1.105042 12 6 0 1.605628 2.301304 -1.477957 13 1 0 1.265759 4.123073 -0.552309 14 1 0 2.594910 2.304174 -1.056850 15 8 0 -0.122338 3.826798 -2.122411 16 8 0 1.629591 1.823308 -2.768643 17 6 0 0.569139 4.574373 -3.160073 18 1 0 -0.166974 4.788802 -3.919882 19 1 0 0.958059 5.504490 -2.762569 20 1 0 1.368478 3.981597 -3.575559 21 6 0 0.417176 1.279760 -3.349705 22 1 0 0.646571 1.109663 -4.389744 23 1 0 0.215152 0.349070 -2.850425 24 1 0 -0.402656 1.963613 -3.230350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079508 0.000000 3 C 1.357861 2.058051 0.000000 4 H 2.045466 2.240595 1.081626 0.000000 5 C 1.426585 2.098156 2.545536 3.426434 0.000000 6 H 2.098809 2.308806 3.368810 4.100426 1.086577 7 H 2.154124 2.822676 3.097899 4.013923 1.087049 8 C 2.546037 3.434974 1.428211 2.115948 3.272958 9 H 3.125337 4.051791 2.152822 2.813705 3.667506 10 H 3.352684 4.084071 2.084625 2.309132 4.226330 11 C 3.217322 4.125600 3.584829 4.611242 2.355151 12 C 3.590546 4.597977 3.409774 4.379674 3.220804 13 H 3.876191 4.782067 4.334969 5.402590 2.776082 14 H 4.260530 5.322349 3.957541 4.932570 3.868543 15 O 3.731864 4.395249 4.274141 5.163473 2.887040 16 O 4.359215 5.253552 3.998408 4.776985 4.214893 17 C 5.160652 5.840631 5.578371 6.463293 4.298661 18 H 5.649424 6.180688 6.129744 6.916523 4.863064 19 H 5.685817 6.388246 6.206973 7.161870 4.619748 20 H 5.473839 6.250026 5.634738 6.503182 4.785659 21 C 4.158170 4.833264 3.812542 4.361753 4.285688 22 H 5.211279 5.833046 4.813223 5.264038 5.341178 23 H 3.762365 4.392439 3.140654 3.517770 4.237820 24 H 3.822957 4.377405 3.826734 4.406617 3.788580 6 7 8 9 10 6 H 0.000000 7 H 1.803359 0.000000 8 C 4.226044 3.637764 0.000000 9 H 4.720691 3.715953 1.085406 0.000000 10 H 5.096343 4.692316 1.087172 1.782150 0.000000 11 C 2.826726 2.664977 3.382771 3.735001 4.170127 12 C 3.920827 3.527762 2.680483 2.997164 3.262615 13 H 3.215981 2.671744 4.089655 4.189891 4.963889 14 H 4.674950 3.904155 2.982893 2.921366 3.560128 15 O 2.854583 3.492236 4.304910 4.890142 4.927644 16 O 4.764250 4.733046 3.197202 3.740108 3.353139 17 C 4.235264 4.774516 5.377958 5.900885 5.881667 18 H 4.602421 5.468256 6.067430 6.708248 6.487629 19 H 4.527461 4.881953 5.996563 6.373260 6.610403 20 H 4.921852 5.247073 5.179067 5.670890 5.546449 21 C 4.650804 5.072898 3.370603 4.230167 3.309088 22 H 5.640792 6.129289 4.293955 5.121434 4.050083 23 H 4.725862 5.040729 2.702927 3.661959 2.426141 24 H 3.929435 4.676472 3.747370 4.649995 3.894534 11 12 13 14 15 11 C 0.000000 12 C 1.400308 0.000000 13 H 1.092188 2.071515 0.000000 14 H 2.122165 1.075183 2.308592 0.000000 15 O 1.421762 2.393390 2.116556 3.291996 0.000000 16 O 2.419132 1.376563 3.214565 2.023192 2.738767 17 C 2.403847 3.011755 2.736674 3.698797 1.453874 18 H 3.294252 3.910596 3.719740 4.690238 2.039203 19 H 2.735167 3.511406 2.624546 3.978791 2.095641 20 H 2.628125 2.698066 3.028301 3.265238 2.087614 21 C 3.063807 2.441191 4.077983 3.324024 2.878321 22 H 3.971199 3.289119 4.918327 4.041171 3.621442 23 H 3.502462 2.761940 4.541829 3.564070 3.569103 24 H 2.778914 2.686656 3.823451 3.718264 2.185765 16 17 18 19 20 16 O 0.000000 17 C 2.974246 0.000000 18 H 3.653376 1.079421 0.000000 19 H 3.741937 1.083691 1.765583 0.000000 20 H 2.318946 1.078404 1.768544 1.774429 0.000000 21 C 1.450182 3.303563 3.602737 4.299492 2.873310 22 H 2.025731 3.677268 3.797195 4.696725 3.071164 23 H 2.044677 4.251397 4.582683 5.209413 3.879592 24 H 2.088752 2.786645 2.917653 3.822065 2.707092 21 22 23 24 21 C 0.000000 22 H 1.078534 0.000000 23 H 1.075304 1.770347 0.000000 24 H 1.074256 1.781657 1.769965 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.287034 1.023957 0.538229 2 1 0 2.823987 1.485552 1.353060 3 6 0 2.617790 -0.271571 0.301596 4 1 0 3.397548 -0.643057 0.952665 5 6 0 1.298098 1.879426 -0.032142 6 1 0 0.933326 2.622264 0.671977 7 1 0 1.513050 2.309991 -1.006865 8 6 0 2.057275 -1.259491 -0.564212 9 1 0 2.382801 -1.253780 -1.599637 10 1 0 2.161105 -2.256367 -0.143021 11 6 0 -0.645019 0.765868 -0.760853 12 6 0 -0.490776 -0.592889 -1.062270 13 1 0 -0.897630 1.352313 -1.646936 14 1 0 -0.469604 -0.870386 -2.100810 15 8 0 -1.441176 1.065283 0.378398 16 8 0 -1.115454 -1.564540 -0.313540 17 6 0 -2.856217 0.795699 0.181588 18 1 0 -3.329917 0.952203 1.138805 19 1 0 -3.275907 1.481961 -0.544561 20 1 0 -2.999388 -0.223536 -0.140310 21 6 0 -0.842604 -1.653949 1.107934 22 1 0 -1.542593 -2.379460 1.491189 23 1 0 0.166575 -2.009142 1.215982 24 1 0 -0.963802 -0.696799 1.580375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7350763 0.9683553 0.7499748 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 550.0171913364 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.982125848 A.U. after 15 cycles Convg = 0.9508D-08 -V/T = 2.0035 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 -0.000315643 0.013120082 0.006547810 2 1 -0.001767648 0.000048664 -0.013312961 3 6 0.011908821 -0.006842925 0.000733987 4 1 -0.004206202 0.002379221 -0.015214581 5 6 0.012954918 0.000601356 0.005517201 6 1 0.009505005 0.000959045 0.000274587 7 1 0.011825009 -0.000870997 -0.017493982 8 6 -0.002612604 0.003253101 0.010064457 9 1 0.003686448 0.021776686 -0.011643735 10 1 0.004409856 0.003638448 0.003519648 11 6 -0.012810036 -0.004265841 0.011810564 12 6 -0.005755156 -0.012653976 0.003327862 13 1 -0.016220089 -0.007406141 0.005983500 14 1 -0.006974064 -0.009402433 0.005150196 15 8 -0.001494256 0.002159912 0.004027615 16 8 -0.000359847 -0.002141872 0.000387806 17 6 -0.000171503 0.000365643 0.000044201 18 1 -0.000167534 0.000469709 0.000494994 19 1 0.000473930 0.000001235 0.000262194 20 1 0.000040475 0.001620033 -0.000147653 21 6 0.002553971 -0.002482070 0.000114973 22 1 -0.000457042 0.000143945 -0.000153188 23 1 -0.004126055 -0.002898081 0.000028748 24 1 0.000079245 -0.001572741 -0.000324242 ------------------------------------------------------------------- Cartesian Forces: Max 0.021776686 RMS 0.006951438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012343069 RMS 0.003434002 Search for a saddle point. Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04789 -0.00292 -0.00132 -0.00044 0.00118 Eigenvalues --- 0.00366 0.00539 0.00710 0.00995 0.01089 Eigenvalues --- 0.01412 0.01619 0.01928 0.02356 0.02833 Eigenvalues --- 0.02981 0.03489 0.04236 0.04658 0.04952 Eigenvalues --- 0.06268 0.06500 0.06968 0.07478 0.08599 Eigenvalues --- 0.09282 0.09661 0.10307 0.10689 0.11098 Eigenvalues --- 0.11297 0.11820 0.12197 0.13694 0.14000 Eigenvalues --- 0.14780 0.14930 0.15940 0.16596 0.17727 Eigenvalues --- 0.21563 0.22194 0.27871 0.28978 0.29468 Eigenvalues --- 0.30035 0.30465 0.31157 0.32222 0.34325 Eigenvalues --- 0.35348 0.36441 0.37860 0.38102 0.39421 Eigenvalues --- 0.39888 0.40032 0.40319 0.40524 0.41417 Eigenvalues --- 0.43173 0.45492 0.45849 0.50819 0.82624 Eigenvalues --- 2.43433 Eigenvectors required to have negative eigenvalues: R8 R14 R10 D6 R18 1 0.38724 0.28793 0.27257 0.25428 0.24004 R9 D10 D18 D42 D8 1 0.21562 0.18947 -0.17530 0.15925 0.15873 RFO step: Lambda0=2.074545712D-04 Lambda=-3.85980687D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.03743275 RMS(Int)= 0.00073842 Iteration 2 RMS(Cart)= 0.00091135 RMS(Int)= 0.00036522 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00036522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03998 -0.00051 0.00000 -0.00171 -0.00171 2.03827 R2 2.56599 0.00471 0.00000 0.01453 0.01458 2.58057 R3 2.69586 -0.00827 0.00000 -0.01434 -0.01439 2.68147 R4 2.04398 -0.00041 0.00000 -0.00126 -0.00126 2.04271 R5 2.69893 -0.00981 0.00000 -0.01659 -0.01647 2.68246 R6 2.05333 -0.00124 0.00000 0.00099 0.00137 2.05470 R7 2.05422 -0.00273 0.00000 0.00106 0.00203 2.05625 R8 4.45059 -0.00890 0.00000 -0.07514 -0.07577 4.37482 R9 5.24604 -0.01151 0.00000 -0.08364 -0.08377 5.16226 R10 5.34174 -0.01020 0.00000 -0.08153 -0.08119 5.26055 R11 5.03608 -0.01230 0.00000 -0.06548 -0.06603 4.97004 R12 2.05112 -0.00115 0.00000 -0.00115 -0.00111 2.05001 R13 2.05446 -0.00073 0.00000 -0.00030 -0.00010 2.05436 R14 5.06538 -0.00518 0.00000 -0.10750 -0.10783 4.95754 R15 5.63685 -0.00690 0.00000 -0.09989 -0.09970 5.53715 R16 5.10779 -0.00130 0.00000 -0.04369 -0.04362 5.06417 R17 5.66382 -0.01234 0.00000 -0.13827 -0.13817 5.52565 R18 6.16545 -0.00504 0.00000 -0.10964 -0.10975 6.05569 R19 2.64620 0.00034 0.00000 0.00030 0.00022 2.64642 R20 2.06394 -0.00216 0.00000 -0.00139 -0.00099 2.06294 R21 2.68674 -0.00096 0.00000 -0.00445 -0.00445 2.68229 R22 2.03180 -0.00087 0.00000 0.00013 0.00011 2.03191 R23 2.60133 0.00270 0.00000 0.00480 0.00482 2.60615 R24 2.74742 0.00088 0.00000 0.00228 0.00228 2.74970 R25 2.74045 0.00257 0.00000 -0.00070 -0.00063 2.73981 R26 2.03981 -0.00014 0.00000 -0.00038 -0.00038 2.03943 R27 2.04788 0.00027 0.00000 0.00027 0.00027 2.04815 R28 2.03789 -0.00080 0.00000 -0.00009 -0.00009 2.03780 R29 2.03813 0.00003 0.00000 0.00034 0.00034 2.03848 R30 2.03203 -0.00081 0.00000 0.00200 0.00219 2.03422 R31 2.03005 -0.00110 0.00000 -0.00008 -0.00008 2.02997 A1 2.00242 -0.00046 0.00000 0.00361 0.00393 2.00635 A2 1.97163 0.00063 0.00000 0.01714 0.01749 1.98912 A3 2.30678 -0.00018 0.00000 -0.02018 -0.02090 2.28588 A4 1.98056 0.00031 0.00000 0.00334 0.00364 1.98419 A5 2.30502 -0.00065 0.00000 -0.00899 -0.00964 2.29538 A6 1.99354 0.00031 0.00000 0.00551 0.00584 1.99937 A7 1.96448 0.00054 0.00000 0.00845 0.00812 1.97260 A8 2.04760 0.00083 0.00000 0.00455 0.00519 2.05279 A9 1.99557 -0.00036 0.00000 -0.01222 -0.01298 1.98259 A10 2.30097 0.00085 0.00000 0.01005 0.00912 2.31010 A11 1.95698 0.00076 0.00000 0.00146 0.00160 1.95858 A12 1.81442 -0.00179 0.00000 -0.03008 -0.02991 1.78451 A13 1.27660 -0.00166 0.00000 0.00397 0.00427 1.28088 A14 2.04537 0.00258 0.00000 0.01719 0.01749 2.06286 A15 1.94113 0.00124 0.00000 0.00494 0.00486 1.94599 A16 1.88987 -0.00126 0.00000 -0.00308 -0.00339 1.88648 A17 2.15858 -0.00061 0.00000 0.00992 0.00975 2.16833 A18 1.63795 -0.00135 0.00000 -0.04164 -0.04204 1.59591 A19 1.92385 0.00034 0.00000 0.00218 0.00182 1.92567 A20 1.33045 -0.00404 0.00000 -0.02413 -0.02394 1.30651 A21 2.56723 -0.00171 0.00000 0.01867 0.01837 2.58560 A22 1.98241 -0.00059 0.00000 -0.01616 -0.01632 1.96609 A23 1.11223 -0.00137 0.00000 0.00814 0.00880 1.12103 A24 1.07743 0.00259 0.00000 0.01670 0.01688 1.09431 A25 1.35195 0.00243 0.00000 0.02378 0.02403 1.37597 A26 2.02029 -0.00111 0.00000 -0.00200 -0.00212 2.01817 A27 1.68556 -0.00311 0.00000 -0.00323 -0.00335 1.68221 A28 0.66667 0.00097 0.00000 0.01077 0.01120 0.67787 A29 2.32519 0.00025 0.00000 0.01826 0.01783 2.34302 A30 1.75967 -0.00220 0.00000 -0.02955 -0.02966 1.73000 A31 1.33687 -0.00414 0.00000 -0.00092 -0.00050 1.33637 A32 2.04109 -0.00249 0.00000 -0.02657 -0.02684 2.01426 A33 1.37075 -0.00127 0.00000 -0.00423 -0.00370 1.36706 A34 1.98823 -0.00354 0.00000 0.01782 0.01761 2.00584 A35 1.95181 0.00059 0.00000 0.00470 0.00474 1.95654 A36 2.02473 0.00782 0.00000 0.00528 0.00538 2.03011 A37 1.99050 -0.00486 0.00000 -0.00008 -0.00017 1.99033 A38 1.88181 0.00007 0.00000 0.00277 0.00236 1.88416 A39 1.72620 -0.00193 0.00000 0.00278 0.00258 1.72878 A40 0.57129 0.00048 0.00000 0.01188 0.01209 0.58338 A41 1.93710 -0.00105 0.00000 -0.00671 -0.00735 1.92975 A42 1.31918 -0.00157 0.00000 -0.00654 -0.00638 1.31280 A43 1.95731 -0.00143 0.00000 0.01410 0.01397 1.97127 A44 2.12188 0.00115 0.00000 0.01521 0.01490 2.13679 A45 1.69567 -0.00155 0.00000 -0.00922 -0.00917 1.68650 A46 1.42600 -0.00192 0.00000 -0.00092 -0.00114 1.42486 A47 2.04938 -0.00204 0.00000 -0.00591 -0.00601 2.04337 A48 2.11513 0.00389 0.00000 0.00580 0.00636 2.12149 A49 1.93065 -0.00031 0.00000 -0.00414 -0.00439 1.92626 A50 1.97959 0.00102 0.00000 -0.00875 -0.00875 1.97084 A51 2.08436 0.00172 0.00000 0.00405 0.00397 2.08833 A52 1.85479 -0.00035 0.00000 0.00105 0.00105 1.85584 A53 1.92860 -0.00074 0.00000 -0.00179 -0.00179 1.92681 A54 1.92290 0.00219 0.00000 0.00161 0.00161 1.92451 A55 1.90968 -0.00018 0.00000 0.00023 0.00023 1.90991 A56 1.92141 0.00013 0.00000 0.00026 0.00026 1.92167 A57 1.92526 -0.00102 0.00000 -0.00127 -0.00127 1.92399 A58 1.84177 0.00067 0.00000 -0.00107 -0.00104 1.84073 A59 1.87071 0.00077 0.00000 0.00913 0.00889 1.87960 A60 1.93362 0.00028 0.00000 -0.00069 -0.00058 1.93304 A61 1.92965 -0.00028 0.00000 -0.00414 -0.00390 1.92575 A62 1.94965 -0.00031 0.00000 0.00186 0.00184 1.95149 A63 1.93478 -0.00100 0.00000 -0.00459 -0.00472 1.93006 A64 2.09289 -0.00215 0.00000 -0.00760 -0.00834 2.08455 D1 -0.02903 -0.00016 0.00000 0.00122 0.00117 -0.02786 D2 3.00817 -0.00053 0.00000 -0.00010 -0.00045 3.00771 D3 -3.09039 -0.00004 0.00000 -0.00939 -0.00899 -3.09937 D4 -0.05319 -0.00041 0.00000 -0.01072 -0.01061 -0.06380 D5 -0.45405 0.00491 0.00000 0.04563 0.04485 -0.40920 D6 1.85583 0.00751 0.00000 0.06166 0.06172 1.91755 D7 -2.52681 0.00573 0.00000 0.05798 0.05752 -2.46930 D8 -2.83216 0.00632 0.00000 0.07694 0.07773 -2.75443 D9 2.60839 0.00475 0.00000 0.05565 0.05447 2.66287 D10 -1.36491 0.00735 0.00000 0.07168 0.07134 -1.29357 D11 0.53563 0.00557 0.00000 0.06801 0.06713 0.60277 D12 0.23029 0.00616 0.00000 0.08697 0.08735 0.31764 D13 1.46171 -0.00840 0.00000 -0.06481 -0.06449 1.39722 D14 -2.58647 -0.00442 0.00000 -0.04157 -0.04090 -2.62737 D15 -0.40944 -0.00418 0.00000 -0.04622 -0.04587 -0.45531 D16 -0.12983 -0.00452 0.00000 -0.05002 -0.05003 -0.17986 D17 -1.48223 -0.00659 0.00000 -0.05007 -0.04954 -1.53177 D18 -1.78488 -0.00877 0.00000 -0.06625 -0.06624 -1.85112 D19 0.45013 -0.00480 0.00000 -0.04301 -0.04265 0.40748 D20 2.62715 -0.00455 0.00000 -0.04766 -0.04762 2.57954 D21 2.90676 -0.00489 0.00000 -0.05146 -0.05178 2.85499 D22 1.55436 -0.00696 0.00000 -0.05151 -0.05128 1.50308 D23 -0.41419 -0.00353 0.00000 -0.06173 -0.06167 -0.47586 D24 1.73383 0.00331 0.00000 -0.05842 -0.05836 1.67547 D25 0.33254 0.00399 0.00000 0.03688 0.03716 0.36970 D26 -1.88292 0.00054 0.00000 0.02762 0.02750 -1.85542 D27 1.80579 0.00409 0.00000 -0.00486 -0.00458 1.80121 D28 -0.40968 0.00064 0.00000 -0.01411 -0.01424 -0.42392 D29 1.76546 -0.00052 0.00000 0.05935 0.05883 1.82429 D30 -1.04883 0.00121 0.00000 0.09114 0.09162 -0.95721 D31 -2.56649 0.00172 0.00000 0.08490 0.08437 -2.48212 D32 -0.13192 0.00047 0.00000 0.04203 0.04218 -0.08973 D33 -0.39297 -0.00002 0.00000 0.04151 0.04157 -0.35140 D34 0.02615 -0.00039 0.00000 0.01046 0.01034 0.03649 D35 -0.36030 -0.00134 0.00000 -0.00159 -0.00167 -0.36198 D36 0.24598 -0.00156 0.00000 0.00582 0.00537 0.25136 D37 -1.82953 0.00170 0.00000 0.01130 0.01126 -1.81827 D38 1.99174 -0.00054 0.00000 0.01978 0.01949 2.01123 D39 -0.25544 0.00066 0.00000 0.02703 0.02791 -0.22753 D40 -0.64189 -0.00029 0.00000 0.01499 0.01590 -0.62599 D41 -0.03560 -0.00051 0.00000 0.02239 0.02294 -0.01266 D42 -2.11111 0.00275 0.00000 0.02788 0.02883 -2.08228 D43 1.71015 0.00051 0.00000 0.03636 0.03707 1.74722 D44 0.49398 -0.00012 0.00000 0.01513 0.01459 0.50857 D45 0.10753 -0.00107 0.00000 0.00309 0.00258 0.11011 D46 0.71382 -0.00130 0.00000 0.01049 0.00962 0.72344 D47 -1.36169 0.00196 0.00000 0.01598 0.01551 -1.34618 D48 2.45957 -0.00027 0.00000 0.02445 0.02374 2.48332 D49 2.02827 -0.00228 0.00000 0.00229 0.00221 2.03048 D50 1.64182 -0.00324 0.00000 -0.00975 -0.00980 1.63202 D51 2.24811 -0.00346 0.00000 -0.00235 -0.00276 2.24535 D52 0.17260 -0.00020 0.00000 0.00314 0.00313 0.17573 D53 -2.28932 -0.00243 0.00000 0.01161 0.01136 -2.27796 D54 -1.93104 -0.00108 0.00000 0.01239 0.01245 -1.91859 D55 -2.31749 -0.00203 0.00000 0.00034 0.00044 -2.31705 D56 -1.71121 -0.00226 0.00000 0.00774 0.00748 -1.70372 D57 2.49647 0.00100 0.00000 0.01323 0.01337 2.50984 D58 0.03455 -0.00123 0.00000 0.02171 0.02161 0.05616 D59 2.90916 -0.00241 0.00000 -0.01443 -0.01448 2.89468 D60 2.75277 -0.00161 0.00000 -0.03720 -0.03724 2.71553 D61 2.60740 -0.00342 0.00000 -0.00133 -0.00093 2.60648 D62 -1.22933 -0.00225 0.00000 -0.01656 -0.01680 -1.24613 D63 1.07676 0.00166 0.00000 -0.00397 -0.00405 1.07271 D64 1.01728 -0.00062 0.00000 0.00240 0.00223 1.01950 D65 1.31588 -0.00013 0.00000 0.00715 0.00711 1.32298 D66 1.10169 -0.00015 0.00000 0.01263 0.01250 1.11419 D67 -1.02804 -0.00113 0.00000 -0.00605 -0.00590 -1.03394 D68 2.75219 -0.00248 0.00000 0.00286 0.00276 2.75495 D69 3.03115 0.00105 0.00000 -0.00252 -0.00252 3.02863 D70 -1.18188 0.00024 0.00000 -0.00259 -0.00259 -1.18447 D71 0.95006 -0.00008 0.00000 -0.00431 -0.00431 0.94574 D72 3.00250 -0.00065 0.00000 0.03746 0.03771 3.04020 D73 -1.22350 -0.00027 0.00000 0.03653 0.03695 -1.18654 D74 0.88946 -0.00084 0.00000 0.03626 0.03645 0.92590 D75 0.61072 -0.00122 0.00000 -0.05130 -0.05122 0.55949 D76 2.60972 -0.00014 0.00000 -0.04963 -0.04955 2.56017 D77 -1.50150 -0.00146 0.00000 -0.05350 -0.05331 -1.55481 Item Value Threshold Converged? Maximum Force 0.012343 0.000450 NO RMS Force 0.003434 0.000300 NO Maximum Displacement 0.177577 0.001800 NO RMS Displacement 0.037748 0.001200 NO Predicted change in Energy=-1.480216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287842 1.405831 0.401019 2 1 0 -2.344362 1.239484 0.540601 3 6 0 -0.556389 0.281386 0.145282 4 1 0 -1.142087 -0.627143 0.146004 5 6 0 -0.909131 2.772709 0.442279 6 1 0 -1.727134 3.447986 0.203331 7 1 0 -0.333993 3.111038 1.301788 8 6 0 0.801875 0.107329 -0.228613 9 1 0 1.557931 0.160221 0.547538 10 1 0 0.938252 -0.789086 -0.828338 11 6 0 0.733807 3.325762 -1.092115 12 6 0 1.592126 2.283176 -1.462923 13 1 0 1.256299 4.113299 -0.545751 14 1 0 2.580862 2.289492 -1.040426 15 8 0 -0.144981 3.805397 -2.098292 16 8 0 1.625077 1.800243 -2.754295 17 6 0 0.540190 4.561220 -3.135850 18 1 0 -0.197411 4.772114 -3.894914 19 1 0 0.921555 5.493153 -2.734899 20 1 0 1.345176 3.977588 -3.553252 21 6 0 0.420281 1.252320 -3.346160 22 1 0 0.673441 1.044762 -4.374001 23 1 0 0.186737 0.338929 -2.826596 24 1 0 -0.393136 1.949632 -3.268420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078606 0.000000 3 C 1.365577 2.066659 0.000000 4 H 2.054084 2.255099 1.080957 0.000000 5 C 1.418972 2.102460 2.533639 3.420679 0.000000 6 H 2.098203 2.317801 3.376591 4.117310 1.087300 7 H 2.151498 2.850211 3.064947 3.995354 1.088120 8 C 2.539578 3.431074 1.419497 2.111581 3.237574 9 H 3.109893 4.048796 2.155653 2.840998 3.594798 10 H 3.359236 4.094465 2.080335 2.302906 4.208762 11 C 3.162697 4.061212 3.530437 4.547239 2.315055 12 C 3.540937 4.538650 3.348075 4.305175 3.182095 13 H 3.833981 4.733259 4.294988 5.357478 2.731753 14 H 4.222025 5.278257 3.909058 4.875934 3.822560 15 O 3.648371 4.287767 4.197801 5.067396 2.846905 16 O 4.312385 5.189146 3.933607 4.686271 4.193565 17 C 5.080121 5.733312 5.503207 6.365512 4.254681 18 H 5.565604 6.063223 6.051338 6.809803 4.828603 19 H 5.605499 6.284013 6.135330 7.072217 4.565817 20 H 5.402127 6.153823 5.563902 6.408941 4.743195 21 C 4.120996 4.769731 3.753234 4.262463 4.293156 22 H 5.174729 5.770473 4.745433 5.149937 5.356014 23 H 3.705423 4.307607 3.063919 3.396383 4.220161 24 H 3.815888 4.338230 3.803032 4.342694 3.835752 6 7 8 9 10 6 H 0.000000 7 H 1.805819 0.000000 8 C 4.212178 3.557329 0.000000 9 H 4.660421 3.585469 1.084818 0.000000 10 H 5.110909 4.622446 1.087119 1.782756 0.000000 11 C 2.783765 2.630033 3.332954 3.659002 4.128359 12 C 3.892386 3.469715 2.623420 2.924050 3.204535 13 H 3.147163 2.635708 4.044116 4.112553 4.920811 14 H 4.631184 3.828484 2.930132 2.846369 3.495825 15 O 2.815744 3.475400 4.250640 4.815355 4.888297 16 O 4.764443 4.691263 3.150031 3.687315 3.299343 17 C 4.186905 4.749722 5.325190 5.828545 5.840278 18 H 4.570446 5.457430 6.016690 6.639742 6.451400 19 H 4.453252 4.852393 5.941624 6.294405 6.565194 20 H 4.881749 5.209792 5.131014 5.606607 5.505626 21 C 4.693743 5.062330 3.343010 4.200930 3.282539 22 H 5.700018 6.123642 4.252002 5.078020 4.000606 23 H 4.744427 4.999930 2.679841 3.646490 2.414587 24 H 4.009696 4.715842 3.750008 4.644372 3.902201 11 12 13 14 15 11 C 0.000000 12 C 1.400427 0.000000 13 H 1.091662 2.074448 0.000000 14 H 2.118523 1.075241 2.307692 0.000000 15 O 1.419405 2.395494 2.113948 3.293520 0.000000 16 O 2.425781 1.379113 3.219300 2.022434 2.753922 17 C 2.395975 3.015748 2.724345 3.703498 1.455079 18 H 3.288584 3.913034 3.710014 4.693647 2.040868 19 H 2.726091 3.517320 2.609295 3.985973 2.095540 20 H 2.618367 2.702127 3.011873 3.269692 2.089767 21 C 3.078666 2.445908 4.089795 3.325695 2.897395 22 H 3.997171 3.294241 4.940763 4.037366 3.670118 23 H 3.496982 2.759496 4.537850 3.567483 3.557649 24 H 2.810701 2.704133 3.849028 3.731505 2.207859 16 17 18 19 20 16 O 0.000000 17 C 2.990912 0.000000 18 H 3.668036 1.079218 0.000000 19 H 3.759375 1.083835 1.765678 0.000000 20 H 2.336130 1.078357 1.768496 1.773723 0.000000 21 C 1.449847 3.317745 3.615471 4.313882 2.885377 22 H 2.024798 3.730449 3.857597 4.747251 3.118705 23 H 2.051704 4.248331 4.576244 5.207148 3.887139 24 H 2.088019 2.776520 2.897793 3.817014 2.686161 21 22 23 24 21 C 0.000000 22 H 1.078715 0.000000 23 H 1.076463 1.769051 0.000000 24 H 1.074214 1.782887 1.768001 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.232003 1.027461 0.569992 2 1 0 2.731560 1.475487 1.414448 3 6 0 2.566223 -0.274078 0.326898 4 1 0 3.311139 -0.665165 1.005588 5 6 0 1.280978 1.875929 -0.053814 6 1 0 0.904230 2.651653 0.608407 7 1 0 1.520225 2.260138 -1.043334 8 6 0 2.033219 -1.229111 -0.577971 9 1 0 2.345423 -1.181796 -1.615815 10 1 0 2.140114 -2.241718 -0.197142 11 6 0 -0.627745 0.769930 -0.755968 12 6 0 -0.463549 -0.586468 -1.063246 13 1 0 -0.885866 1.362110 -1.635980 14 1 0 -0.439300 -0.852919 -2.104667 15 8 0 -1.411724 1.065142 0.389868 16 8 0 -1.088094 -1.573323 -0.329753 17 6 0 -2.828885 0.802639 0.189870 18 1 0 -3.302934 0.949491 1.148214 19 1 0 -3.244480 1.499686 -0.528534 20 1 0 -2.977233 -0.211444 -0.145513 21 6 0 -0.826780 -1.684353 1.092022 22 1 0 -1.500081 -2.447566 1.449509 23 1 0 0.195107 -2.000339 1.213147 24 1 0 -0.992137 -0.743871 1.584046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7245322 0.9952759 0.7660005 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 552.5061066235 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -457.996644410 A.U. after 15 cycles Convg = 0.5282D-08 -V/T = 2.0035 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 0.003041592 0.005449890 0.006637712 2 1 -0.001351891 0.000574688 -0.013218641 3 6 0.005442795 -0.001548124 0.002889976 4 1 -0.003674873 0.002738996 -0.015254369 5 6 0.013560253 0.003722183 0.005146038 6 1 0.009818907 -0.000108521 0.000458964 7 1 0.009983402 -0.001267735 -0.017565126 8 6 0.000628812 0.002503373 0.009133041 9 1 0.002525529 0.021194146 -0.011398245 10 1 0.004566663 0.004204126 0.003348574 11 6 -0.013694058 -0.005067139 0.013401078 12 6 -0.005187059 -0.013966497 0.004661246 13 1 -0.015310714 -0.007366106 0.005808043 14 1 -0.006619929 -0.008882360 0.004748909 15 8 -0.000331708 0.002927980 0.001012585 16 8 -0.001034579 -0.002027673 -0.000522575 17 6 -0.000964169 0.000566854 0.000209899 18 1 -0.000262725 0.000489867 0.000368470 19 1 0.000433520 -0.000027205 0.000153552 20 1 0.000012587 0.001160437 -0.000075452 21 6 0.002590658 -0.002416416 0.000562138 22 1 -0.000595590 0.000511707 -0.000159337 23 1 -0.003342819 -0.001941231 -0.000043441 24 1 -0.000234605 -0.001425240 -0.000303039 ------------------------------------------------------------------- Cartesian Forces: Max 0.021194146 RMS 0.006628236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011879372 RMS 0.003189081 Search for a saddle point. Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04810 -0.00178 -0.00068 -0.00009 0.00132 Eigenvalues --- 0.00365 0.00541 0.00723 0.00953 0.01133 Eigenvalues --- 0.01430 0.01618 0.01922 0.02355 0.02831 Eigenvalues --- 0.02978 0.03487 0.04227 0.04645 0.04953 Eigenvalues --- 0.06264 0.06466 0.06970 0.07444 0.08558 Eigenvalues --- 0.09185 0.09583 0.10295 0.10686 0.10983 Eigenvalues --- 0.11221 0.11782 0.12169 0.13669 0.13970 Eigenvalues --- 0.14763 0.14907 0.15942 0.16464 0.17718 Eigenvalues --- 0.21572 0.22194 0.27824 0.28907 0.29449 Eigenvalues --- 0.29930 0.30418 0.31073 0.32189 0.34225 Eigenvalues --- 0.35342 0.36396 0.37865 0.38089 0.39422 Eigenvalues --- 0.39866 0.40029 0.40317 0.40524 0.41405 Eigenvalues --- 0.43239 0.45450 0.45601 0.50819 0.82578 Eigenvalues --- 2.43131 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 D6 1 0.39190 0.29732 0.27813 0.24969 0.24887 R9 D10 D18 D42 D8 1 0.22119 0.18363 -0.17019 0.15708 0.15192 RFO step: Lambda0=5.580807518D-08 Lambda=-3.68386368D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.04048428 RMS(Int)= 0.00114454 Iteration 2 RMS(Cart)= 0.00128515 RMS(Int)= 0.00040638 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00040638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03827 -0.00048 0.00000 -0.00091 -0.00091 2.03736 R2 2.58057 -0.00123 0.00000 0.00577 0.00575 2.58632 R3 2.68147 -0.00562 0.00000 -0.01355 -0.01359 2.66788 R4 2.04271 -0.00032 0.00000 -0.00110 -0.00110 2.04162 R5 2.68246 -0.00675 0.00000 -0.01498 -0.01496 2.66750 R6 2.05470 -0.00175 0.00000 -0.00338 -0.00326 2.05144 R7 2.05625 -0.00348 0.00000 -0.00582 -0.00553 2.05072 R8 4.37482 -0.00889 0.00000 -0.04246 -0.04273 4.33209 R9 5.16226 -0.01130 0.00000 -0.06254 -0.06261 5.09966 R10 5.26055 -0.01003 0.00000 -0.03352 -0.03325 5.22730 R11 4.97004 -0.01167 0.00000 -0.05970 -0.05992 4.91012 R12 2.05001 -0.00139 0.00000 -0.00018 0.00027 2.05028 R13 2.05436 -0.00054 0.00000 0.00130 0.00169 2.05604 R14 4.95754 -0.00561 0.00000 -0.10872 -0.10942 4.84812 R15 5.53715 -0.00694 0.00000 -0.11670 -0.11659 5.42056 R16 5.06417 -0.00099 0.00000 0.04340 0.04326 5.10743 R17 5.52565 -0.01188 0.00000 -0.15135 -0.15130 5.37435 R18 6.05569 -0.00561 0.00000 -0.11279 -0.11299 5.94270 R19 2.64642 -0.00035 0.00000 -0.00839 -0.00838 2.63804 R20 2.06294 -0.00196 0.00000 -0.00357 -0.00354 2.05941 R21 2.68229 0.00124 0.00000 0.00537 0.00537 2.68766 R22 2.03191 -0.00059 0.00000 0.00340 0.00376 2.03567 R23 2.60615 0.00266 0.00000 -0.00012 0.00030 2.60645 R24 2.74970 0.00030 0.00000 -0.00484 -0.00484 2.74486 R25 2.73981 0.00168 0.00000 -0.00159 -0.00144 2.73838 R26 2.03943 0.00002 0.00000 0.00004 0.00004 2.03947 R27 2.04815 0.00019 0.00000 0.00034 0.00034 2.04849 R28 2.03780 -0.00059 0.00000 0.00026 0.00026 2.03806 R29 2.03848 -0.00009 0.00000 -0.00030 -0.00030 2.03817 R30 2.03422 -0.00113 0.00000 -0.00188 -0.00147 2.03275 R31 2.02997 -0.00077 0.00000 0.00146 0.00146 2.03143 A1 2.00635 -0.00063 0.00000 -0.00008 0.00012 2.00647 A2 1.98912 0.00027 0.00000 0.01069 0.01095 2.00006 A3 2.28588 0.00034 0.00000 -0.01111 -0.01162 2.27426 A4 1.98419 0.00037 0.00000 0.00484 0.00510 1.98929 A5 2.29538 -0.00073 0.00000 -0.00927 -0.00983 2.28555 A6 1.99937 0.00031 0.00000 0.00354 0.00375 2.00313 A7 1.97260 0.00044 0.00000 0.01042 0.01031 1.98291 A8 2.05279 0.00068 0.00000 0.01027 0.01033 2.06312 A9 1.98259 -0.00089 0.00000 -0.02419 -0.02461 1.95798 A10 2.31010 0.00025 0.00000 -0.01321 -0.01357 2.29653 A11 1.95858 0.00080 0.00000 0.00282 0.00267 1.96124 A12 1.78451 -0.00134 0.00000 -0.00610 -0.00598 1.77853 A13 1.28088 -0.00114 0.00000 -0.01027 -0.01022 1.27066 A14 2.06286 0.00216 0.00000 0.01853 0.01890 2.08176 A15 1.94599 0.00141 0.00000 0.00711 0.00682 1.95281 A16 1.88648 -0.00143 0.00000 -0.00195 -0.00245 1.88403 A17 2.16833 -0.00073 0.00000 0.01755 0.01718 2.18551 A18 1.59591 -0.00175 0.00000 -0.02922 -0.02924 1.56667 A19 1.92567 0.00031 0.00000 0.00426 0.00386 1.92953 A20 1.30651 -0.00353 0.00000 -0.03039 -0.02996 1.27655 A21 2.58560 -0.00107 0.00000 0.00530 0.00458 2.59018 A22 1.96609 -0.00079 0.00000 -0.02618 -0.02625 1.93985 A23 1.12103 -0.00082 0.00000 -0.00270 -0.00216 1.11887 A24 1.09431 0.00217 0.00000 0.02054 0.02004 1.11435 A25 1.37597 0.00219 0.00000 0.02149 0.02093 1.39690 A26 2.01817 -0.00102 0.00000 0.00577 0.00553 2.02370 A27 1.68221 -0.00231 0.00000 -0.01467 -0.01467 1.66754 A28 0.67787 0.00076 0.00000 0.00510 0.00515 0.68302 A29 2.34302 0.00010 0.00000 0.01365 0.01330 2.35631 A30 1.73000 -0.00196 0.00000 -0.02112 -0.02108 1.70892 A31 1.33637 -0.00320 0.00000 -0.01276 -0.01266 1.32371 A32 2.01426 -0.00236 0.00000 -0.00777 -0.00805 2.00620 A33 1.36706 -0.00101 0.00000 -0.01179 -0.01164 1.35541 A34 2.00584 -0.00266 0.00000 -0.00584 -0.00579 2.00005 A35 1.95654 0.00036 0.00000 0.00082 0.00090 1.95744 A36 2.03011 0.00658 0.00000 0.01641 0.01651 2.04662 A37 1.99033 -0.00405 0.00000 -0.00171 -0.00204 1.98829 A38 1.88416 -0.00008 0.00000 -0.00182 -0.00210 1.88206 A39 1.72878 -0.00141 0.00000 0.01000 0.00993 1.73871 A40 0.58338 0.00052 0.00000 0.01379 0.01415 0.59753 A41 1.92975 -0.00124 0.00000 -0.01870 -0.01930 1.91045 A42 1.31280 -0.00133 0.00000 -0.01484 -0.01445 1.29835 A43 1.97127 -0.00074 0.00000 0.02937 0.02949 2.00077 A44 2.13679 0.00100 0.00000 0.01566 0.01524 2.15202 A45 1.68650 -0.00143 0.00000 -0.02518 -0.02503 1.66147 A46 1.42486 -0.00143 0.00000 0.00806 0.00825 1.43311 A47 2.04337 -0.00181 0.00000 -0.00099 -0.00122 2.04215 A48 2.12149 0.00299 0.00000 0.00019 0.00032 2.12181 A49 1.92626 0.00013 0.00000 0.00129 0.00147 1.92772 A50 1.97084 0.00286 0.00000 0.01261 0.01261 1.98345 A51 2.08833 0.00135 0.00000 -0.00162 -0.00260 2.08573 A52 1.85584 -0.00028 0.00000 -0.00024 -0.00024 1.85560 A53 1.92681 -0.00047 0.00000 0.00046 0.00046 1.92727 A54 1.92451 0.00155 0.00000 0.00586 0.00586 1.93037 A55 1.90991 -0.00018 0.00000 0.00064 0.00063 1.91055 A56 1.92167 0.00020 0.00000 0.00123 0.00122 1.92289 A57 1.92399 -0.00080 0.00000 -0.00764 -0.00764 1.91635 A58 1.84073 0.00044 0.00000 -0.00084 -0.00010 1.84063 A59 1.87960 0.00048 0.00000 0.00959 0.00827 1.88787 A60 1.93304 0.00066 0.00000 0.00169 0.00160 1.93464 A61 1.92575 0.00012 0.00000 0.00089 0.00050 1.92625 A62 1.95149 -0.00050 0.00000 -0.00566 -0.00571 1.94579 A63 1.93006 -0.00107 0.00000 -0.00483 -0.00386 1.92620 A64 2.08455 -0.00180 0.00000 -0.06678 -0.06737 2.01718 D1 -0.02786 -0.00010 0.00000 -0.00342 -0.00370 -0.03156 D2 3.00771 -0.00065 0.00000 -0.01433 -0.01490 2.99282 D3 -3.09937 0.00029 0.00000 0.00550 0.00540 -3.09397 D4 -0.06380 -0.00026 0.00000 -0.00541 -0.00580 -0.06960 D5 -0.40920 0.00475 0.00000 0.05288 0.05241 -0.35679 D6 1.91755 0.00722 0.00000 0.08000 0.08006 1.99761 D7 -2.46930 0.00567 0.00000 0.05653 0.05620 -2.41309 D8 -2.75443 0.00632 0.00000 0.06714 0.06704 -2.68739 D9 2.66287 0.00434 0.00000 0.04369 0.04299 2.70586 D10 -1.29357 0.00681 0.00000 0.07082 0.07064 -1.22293 D11 0.60277 0.00525 0.00000 0.04735 0.04679 0.64956 D12 0.31764 0.00591 0.00000 0.05796 0.05763 0.37526 D13 1.39722 -0.00804 0.00000 -0.07771 -0.07762 1.31960 D14 -2.62737 -0.00410 0.00000 -0.04657 -0.04593 -2.67330 D15 -0.45531 -0.00409 0.00000 -0.05166 -0.05152 -0.50683 D16 -0.17986 -0.00444 0.00000 -0.05960 -0.06012 -0.23998 D17 -1.53177 -0.00599 0.00000 -0.06332 -0.06262 -1.59439 D18 -1.85112 -0.00859 0.00000 -0.08864 -0.08884 -1.93996 D19 0.40748 -0.00465 0.00000 -0.05750 -0.05715 0.35033 D20 2.57954 -0.00465 0.00000 -0.06259 -0.06273 2.51680 D21 2.85499 -0.00500 0.00000 -0.07053 -0.07134 2.78365 D22 1.50308 -0.00654 0.00000 -0.07425 -0.07384 1.42924 D23 -0.47586 -0.00331 0.00000 -0.02744 -0.02767 -0.50353 D24 1.67547 0.00261 0.00000 -0.01472 -0.01496 1.66051 D25 0.36970 0.00374 0.00000 0.05549 0.05548 0.42518 D26 -1.85542 0.00111 0.00000 0.05078 0.05076 -1.80466 D27 1.80121 0.00334 0.00000 0.02993 0.03016 1.83137 D28 -0.42392 0.00070 0.00000 0.02522 0.02544 -0.39848 D29 1.82429 -0.00088 0.00000 -0.04805 -0.04826 1.77602 D30 -0.95721 0.00162 0.00000 -0.02349 -0.02321 -0.98042 D31 -2.48212 0.00176 0.00000 -0.02453 -0.02477 -2.50688 D32 -0.08973 0.00014 0.00000 -0.05836 -0.05761 -0.14734 D33 -0.35140 -0.00029 0.00000 -0.07026 -0.06983 -0.42124 D34 0.03649 -0.00024 0.00000 -0.01460 -0.01449 0.02200 D35 -0.36198 -0.00104 0.00000 -0.02791 -0.02759 -0.38957 D36 0.25136 -0.00137 0.00000 -0.02581 -0.02627 0.22509 D37 -1.81827 0.00167 0.00000 -0.00146 -0.00140 -1.81967 D38 2.01123 -0.00034 0.00000 -0.00269 -0.00281 2.00842 D39 -0.22753 0.00086 0.00000 -0.00510 -0.00462 -0.23214 D40 -0.62599 0.00006 0.00000 -0.01841 -0.01772 -0.64371 D41 -0.01266 -0.00027 0.00000 -0.01631 -0.01639 -0.02905 D42 -2.08228 0.00277 0.00000 0.00804 0.00848 -2.07381 D43 1.74722 0.00076 0.00000 0.00681 0.00706 1.75428 D44 0.50857 -0.00027 0.00000 -0.00995 -0.01000 0.49857 D45 0.11011 -0.00107 0.00000 -0.02327 -0.02310 0.08701 D46 0.72344 -0.00140 0.00000 -0.02117 -0.02178 0.70166 D47 -1.34618 0.00164 0.00000 0.00319 0.00309 -1.34309 D48 2.48332 -0.00037 0.00000 0.00196 0.00168 2.48500 D49 2.03048 -0.00219 0.00000 -0.02637 -0.02627 2.00421 D50 1.63202 -0.00299 0.00000 -0.03968 -0.03937 1.59264 D51 2.24535 -0.00332 0.00000 -0.03758 -0.03805 2.20730 D52 0.17573 -0.00028 0.00000 -0.01323 -0.01318 0.16255 D53 -2.27796 -0.00229 0.00000 -0.01446 -0.01459 -2.29255 D54 -1.91859 -0.00116 0.00000 -0.01110 -0.01096 -1.92955 D55 -2.31705 -0.00196 0.00000 -0.02442 -0.02406 -2.34112 D56 -1.70372 -0.00229 0.00000 -0.02232 -0.02274 -1.72646 D57 2.50984 0.00075 0.00000 0.00204 0.00213 2.51197 D58 0.05616 -0.00126 0.00000 0.00080 0.00072 0.05687 D59 2.89468 -0.00211 0.00000 -0.00006 0.00005 2.89473 D60 2.71553 -0.00144 0.00000 -0.00716 -0.00708 2.70845 D61 2.60648 -0.00287 0.00000 0.00429 0.00437 2.61085 D62 -1.24613 -0.00189 0.00000 0.00459 0.00437 -1.24176 D63 1.07271 0.00128 0.00000 0.02151 0.02147 1.09418 D64 1.01950 -0.00059 0.00000 -0.00530 -0.00619 1.01331 D65 1.32298 -0.00032 0.00000 -0.00421 -0.00523 1.31776 D66 1.11419 0.00007 0.00000 0.01304 0.01221 1.12639 D67 -1.03394 -0.00089 0.00000 -0.01085 -0.01143 -1.04537 D68 2.75495 -0.00200 0.00000 -0.01123 -0.01185 2.74310 D69 3.02863 0.00096 0.00000 -0.01015 -0.01015 3.01848 D70 -1.18447 0.00033 0.00000 -0.00929 -0.00928 -1.19376 D71 0.94574 0.00005 0.00000 -0.01467 -0.01468 0.93107 D72 3.04020 -0.00075 0.00000 -0.06399 -0.06474 2.97546 D73 -1.18654 -0.00016 0.00000 -0.05877 -0.06020 -1.24674 D74 0.92590 -0.00077 0.00000 -0.05759 -0.05870 0.86720 D75 0.55949 -0.00065 0.00000 0.06978 0.06882 0.62831 D76 2.56017 0.00019 0.00000 0.07456 0.07358 2.63375 D77 -1.55481 -0.00112 0.00000 0.06454 0.06395 -1.49086 Item Value Threshold Converged? Maximum Force 0.011879 0.000450 NO RMS Force 0.003189 0.000300 NO Maximum Displacement 0.214332 0.001800 NO RMS Displacement 0.040936 0.001200 NO Predicted change in Energy=-1.469422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290940 1.429329 0.349848 2 1 0 -2.354198 1.268516 0.427181 3 6 0 -0.553122 0.303764 0.101140 4 1 0 -1.139178 -0.602203 0.046583 5 6 0 -0.893168 2.781047 0.437937 6 1 0 -1.691157 3.484189 0.220496 7 1 0 -0.295656 3.085347 1.291180 8 6 0 0.812976 0.144484 -0.216612 9 1 0 1.555909 0.251571 0.566792 10 1 0 0.992608 -0.761166 -0.792198 11 6 0 0.743191 3.302522 -1.080513 12 6 0 1.588817 2.255429 -1.451056 13 1 0 1.268986 4.078083 -0.524016 14 1 0 2.579528 2.253690 -1.028078 15 8 0 -0.144319 3.805118 -2.071730 16 8 0 1.615194 1.770881 -2.742144 17 6 0 0.520304 4.559140 -3.120315 18 1 0 -0.232263 4.772656 -3.863827 19 1 0 0.913098 5.489510 -2.726348 20 1 0 1.319521 3.980403 -3.555593 21 6 0 0.406807 1.220892 -3.322802 22 1 0 0.630969 1.073811 -4.367501 23 1 0 0.205211 0.277578 -2.846762 24 1 0 -0.421974 1.892253 -3.188665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078127 0.000000 3 C 1.368623 2.069039 0.000000 4 H 2.059641 2.262900 1.080376 0.000000 5 C 1.411781 2.102968 2.523092 3.414682 0.000000 6 H 2.097464 2.321971 3.380011 4.127169 1.085577 7 H 2.149208 2.878361 3.036394 3.982283 1.085192 8 C 2.529460 3.421828 1.411581 2.106590 3.207931 9 H 3.088483 4.042598 2.160455 2.874550 3.523184 10 H 3.364094 4.099707 2.078800 2.296374 4.197220 11 C 3.113274 4.000518 3.474087 4.478899 2.292444 12 C 3.495526 4.477626 3.287280 4.225037 3.163039 13 H 3.785863 4.682510 4.237498 5.294329 2.698623 14 H 4.190319 5.237365 3.858866 4.810384 3.806169 15 O 3.580943 4.190760 4.141010 4.990137 2.812103 16 O 4.257075 5.104220 3.865009 4.582040 4.174354 17 C 5.011822 5.628117 5.444102 6.278741 4.221454 18 H 5.482124 5.932483 5.982884 6.708420 4.786280 19 H 5.550301 6.199739 6.085758 7.000711 4.539942 20 H 5.345555 6.059128 5.513272 6.326228 4.720459 21 C 4.051437 4.657015 3.672324 4.131162 4.274011 22 H 5.106223 5.651382 4.686555 5.042478 5.322583 23 H 3.712588 4.272146 3.043991 3.309508 4.273527 24 H 3.672938 4.146912 3.655587 4.147713 3.763538 6 7 8 9 10 6 H 0.000000 7 H 1.803569 0.000000 8 C 4.197068 3.485854 0.000000 9 H 4.594908 3.461693 1.084959 0.000000 10 H 5.123591 4.560236 1.088012 1.786001 0.000000 11 C 2.766167 2.598325 3.274813 3.561239 4.081531 12 C 3.881001 3.429265 2.565515 2.843983 3.144742 13 H 3.109575 2.593948 3.971856 3.989284 4.854548 14 H 4.616472 3.786461 2.868437 2.756789 3.415159 15 O 2.783882 3.442402 4.214038 4.741336 4.876551 16 O 4.758636 4.652620 3.109186 3.641548 3.255943 17 C 4.148144 4.722197 5.292102 5.763887 5.826565 18 H 4.524401 5.424493 5.984536 6.577853 6.446580 19 H 4.414448 4.835454 5.905768 6.220449 6.543562 20 H 4.854818 5.186630 5.110740 5.563643 5.497791 21 C 4.698822 5.025781 3.312408 4.170007 3.267364 22 H 5.679077 6.076642 4.257542 5.087125 4.034936 23 H 4.825623 5.025634 2.702736 3.671159 2.433149 24 H 3.970827 4.637719 3.662363 4.550529 3.845091 11 12 13 14 15 11 C 0.000000 12 C 1.395990 0.000000 13 H 1.089791 2.069725 0.000000 14 H 2.115403 1.077228 2.302174 0.000000 15 O 1.422248 2.406353 2.113613 3.303858 0.000000 16 O 2.422257 1.379272 3.219182 2.025109 2.771906 17 C 2.406151 3.038953 2.744578 3.732688 1.452516 18 H 3.295397 3.933730 3.726998 4.721528 2.038498 19 H 2.742364 3.541503 2.639895 4.016421 2.093761 20 H 2.630152 2.734435 3.033571 3.310209 2.091746 21 C 3.078018 2.443532 4.091466 3.324627 2.923550 22 H 3.972913 3.289278 4.919867 4.042369 3.651257 23 H 3.543916 2.788235 4.579367 3.584691 3.628551 24 H 2.791196 2.682250 3.838952 3.715883 2.232417 16 17 18 19 20 16 O 0.000000 17 C 3.019303 0.000000 18 H 3.698908 1.079238 0.000000 19 H 3.784361 1.084013 1.766236 0.000000 20 H 2.372996 1.078495 1.769381 1.769245 0.000000 21 C 1.449086 3.346309 3.649129 4.339722 2.915843 22 H 2.023955 3.703410 3.831490 4.719256 3.095413 23 H 2.056441 4.301847 4.629420 5.261163 3.931290 24 H 2.089059 2.829284 2.964549 3.864765 2.743686 21 22 23 24 21 C 0.000000 22 H 1.078554 0.000000 23 H 1.075684 1.768588 0.000000 24 H 1.074987 1.779942 1.765626 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.166552 1.044004 0.598382 2 1 0 2.614042 1.473195 1.480371 3 6 0 2.518617 -0.254144 0.345420 4 1 0 3.225558 -0.663117 1.052660 5 6 0 1.245765 1.885847 -0.062357 6 1 0 0.851800 2.677952 0.566799 7 1 0 1.494091 2.235179 -1.059324 8 6 0 2.025224 -1.179187 -0.599789 9 1 0 2.312163 -1.077751 -1.641189 10 1 0 2.153441 -2.206960 -0.266601 11 6 0 -0.616708 0.748842 -0.765005 12 6 0 -0.431443 -0.602455 -1.062430 13 1 0 -0.865489 1.334060 -1.650030 14 1 0 -0.397777 -0.873841 -2.104370 15 8 0 -1.407358 1.062602 0.374827 16 8 0 -1.043857 -1.594611 -0.325567 17 6 0 -2.822523 0.788906 0.195378 18 1 0 -3.286140 0.946160 1.157192 19 1 0 -3.251243 1.472585 -0.528409 20 1 0 -2.974170 -0.228503 -0.128712 21 6 0 -0.773349 -1.699224 1.094198 22 1 0 -1.482589 -2.419826 1.469684 23 1 0 0.231301 -2.063059 1.218285 24 1 0 -0.888081 -0.745526 1.576788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7160115 1.0193152 0.7816963 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 554.8334348023 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.010979746 A.U. after 15 cycles Convg = 0.5333D-08 -V/T = 2.0034 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 0.000948220 0.005318014 0.007275986 2 1 -0.000697457 0.001053583 -0.012794631 3 6 0.005151653 -0.001873520 0.002535510 4 1 -0.002842622 0.003215282 -0.014897971 5 6 0.012876646 0.001697286 0.005388504 6 1 0.008913172 -0.000221993 0.000053267 7 1 0.010044872 -0.001131148 -0.015720640 8 6 0.002514274 0.000246579 0.009931989 9 1 0.000768318 0.020130169 -0.011858553 10 1 0.004370835 0.005445859 0.003555485 11 6 -0.013405845 -0.000096313 0.011465726 12 6 -0.003946194 -0.013171055 0.005525250 13 1 -0.014695044 -0.006333288 0.005923160 14 1 -0.007817443 -0.008291288 0.003797707 15 8 -0.000041929 -0.000583561 0.001883765 16 8 -0.001421062 -0.002936122 -0.002623153 17 6 0.000885080 0.000979383 0.000635750 18 1 -0.000131892 0.000422167 0.000332450 19 1 0.000087589 0.000212080 0.000128619 20 1 -0.000258275 0.000185264 -0.000149412 21 6 0.001773966 -0.000967598 -0.000025778 22 1 -0.000563321 0.000104086 -0.000269161 23 1 -0.002670279 -0.002569964 0.000191823 24 1 0.000156741 -0.000833902 -0.000285694 ------------------------------------------------------------------- Cartesian Forces: Max 0.020130169 RMS 0.006316837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011157736 RMS 0.002947274 Search for a saddle point. Step number 23 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04809 -0.00221 -0.00032 0.00055 0.00269 Eigenvalues --- 0.00375 0.00541 0.00720 0.00988 0.01123 Eigenvalues --- 0.01442 0.01618 0.01935 0.02353 0.02828 Eigenvalues --- 0.02968 0.03495 0.04246 0.04639 0.04946 Eigenvalues --- 0.06256 0.06436 0.06956 0.07400 0.08488 Eigenvalues --- 0.09110 0.09522 0.10286 0.10686 0.10881 Eigenvalues --- 0.11205 0.11747 0.12150 0.13656 0.13936 Eigenvalues --- 0.14725 0.14867 0.15939 0.16342 0.17662 Eigenvalues --- 0.21563 0.22192 0.27750 0.28800 0.29387 Eigenvalues --- 0.29864 0.30369 0.31029 0.32106 0.34136 Eigenvalues --- 0.35330 0.36316 0.37849 0.38068 0.39423 Eigenvalues --- 0.39841 0.40027 0.40316 0.40523 0.41396 Eigenvalues --- 0.43222 0.45355 0.45409 0.50744 0.82537 Eigenvalues --- 2.42783 Eigenvectors required to have negative eigenvalues: R8 R14 R10 D6 R18 1 0.38923 0.29063 0.27631 0.25537 0.24202 R9 D10 D18 D42 D8 1 0.21663 0.18956 -0.17750 0.15785 0.15552 RFO step: Lambda0=5.089224051D-05 Lambda=-3.41782870D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.03085099 RMS(Int)= 0.00058138 Iteration 2 RMS(Cart)= 0.00064173 RMS(Int)= 0.00024667 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00024667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03736 -0.00039 0.00000 -0.00124 -0.00124 2.03612 R2 2.58632 -0.00037 0.00000 0.00382 0.00384 2.59016 R3 2.66788 -0.00515 0.00000 -0.01294 -0.01301 2.65486 R4 2.04162 -0.00040 0.00000 -0.00104 -0.00104 2.04057 R5 2.66750 -0.00589 0.00000 -0.01012 -0.01000 2.65750 R6 2.05144 -0.00136 0.00000 -0.00085 -0.00066 2.05078 R7 2.05072 -0.00239 0.00000 0.00029 0.00089 2.05161 R8 4.33209 -0.00797 0.00000 -0.01328 -0.01368 4.31841 R9 5.09966 -0.01047 0.00000 -0.03098 -0.03113 5.06853 R10 5.22730 -0.00920 0.00000 -0.01492 -0.01462 5.21268 R11 4.91012 -0.01054 0.00000 -0.01800 -0.01847 4.89165 R12 2.05028 -0.00223 0.00000 -0.00374 -0.00382 2.04645 R13 2.05604 -0.00132 0.00000 -0.00221 -0.00219 2.05385 R14 4.84812 -0.00505 0.00000 -0.13198 -0.13217 4.71595 R15 5.42056 -0.00688 0.00000 -0.12246 -0.12219 5.29837 R16 5.10743 -0.00037 0.00000 -0.01200 -0.01197 5.09546 R17 5.37435 -0.01116 0.00000 -0.15316 -0.15305 5.22130 R18 5.94270 -0.00581 0.00000 -0.14846 -0.14842 5.79428 R19 2.63804 -0.00014 0.00000 0.00045 0.00039 2.63843 R20 2.05941 -0.00148 0.00000 -0.00156 -0.00137 2.05804 R21 2.68766 -0.00188 0.00000 -0.00558 -0.00558 2.68208 R22 2.03567 -0.00187 0.00000 -0.00247 -0.00254 2.03313 R23 2.60645 0.00467 0.00000 0.01590 0.01595 2.62240 R24 2.74486 0.00052 0.00000 0.00299 0.00299 2.74785 R25 2.73838 0.00121 0.00000 -0.00077 -0.00083 2.73754 R26 2.03947 -0.00005 0.00000 0.00007 0.00007 2.03954 R27 2.04849 0.00026 0.00000 0.00002 0.00002 2.04851 R28 2.03806 -0.00023 0.00000 0.00018 0.00018 2.03824 R29 2.03817 0.00013 0.00000 0.00065 0.00065 2.03883 R30 2.03275 -0.00010 0.00000 -0.00100 -0.00094 2.03181 R31 2.03143 -0.00068 0.00000 0.00018 0.00018 2.03161 A1 2.00647 -0.00012 0.00000 0.00704 0.00724 2.01372 A2 2.00006 0.00027 0.00000 0.01614 0.01641 2.01648 A3 2.27426 -0.00018 0.00000 -0.02264 -0.02315 2.25111 A4 1.98929 0.00032 0.00000 0.00495 0.00516 1.99445 A5 2.28555 -0.00057 0.00000 -0.00355 -0.00400 2.28154 A6 2.00313 0.00019 0.00000 -0.00254 -0.00239 2.00074 A7 1.98291 0.00035 0.00000 0.00987 0.00967 1.99258 A8 2.06312 0.00072 0.00000 0.00585 0.00608 2.06920 A9 1.95798 -0.00076 0.00000 -0.02292 -0.02342 1.93456 A10 2.29653 0.00055 0.00000 -0.00897 -0.00968 2.28684 A11 1.96124 0.00092 0.00000 0.00569 0.00558 1.96683 A12 1.77853 -0.00168 0.00000 -0.01771 -0.01757 1.76096 A13 1.27066 -0.00120 0.00000 0.00255 0.00278 1.27344 A14 2.08176 0.00161 0.00000 0.00977 0.01006 2.09182 A15 1.95281 0.00150 0.00000 0.00448 0.00426 1.95707 A16 1.88403 -0.00150 0.00000 0.00523 0.00499 1.88901 A17 2.18551 -0.00098 0.00000 0.01858 0.01852 2.20403 A18 1.56667 -0.00183 0.00000 -0.02280 -0.02313 1.54355 A19 1.92953 0.00053 0.00000 0.00521 0.00509 1.93462 A20 1.27655 -0.00292 0.00000 -0.02021 -0.02018 1.25637 A21 2.59018 -0.00057 0.00000 0.01187 0.01181 2.60199 A22 1.93985 -0.00089 0.00000 -0.02468 -0.02470 1.91515 A23 1.11887 -0.00072 0.00000 -0.00939 -0.00905 1.10982 A24 1.11435 0.00205 0.00000 0.01858 0.01866 1.13301 A25 1.39690 0.00190 0.00000 0.02293 0.02307 1.41997 A26 2.02370 -0.00093 0.00000 -0.00510 -0.00537 2.01834 A27 1.66754 -0.00127 0.00000 0.00000 0.00002 1.66755 A28 0.68302 0.00093 0.00000 0.00353 0.00365 0.68667 A29 2.35631 0.00013 0.00000 0.00535 0.00478 2.36109 A30 1.70892 -0.00230 0.00000 -0.02518 -0.02521 1.68371 A31 1.32371 -0.00185 0.00000 0.00630 0.00662 1.33033 A32 2.00620 -0.00222 0.00000 -0.02384 -0.02412 1.98208 A33 1.35541 -0.00119 0.00000 -0.00320 -0.00280 1.35261 A34 2.00005 -0.00095 0.00000 0.01372 0.01359 2.01364 A35 1.95744 0.00101 0.00000 0.00723 0.00736 1.96479 A36 2.04662 0.00400 0.00000 0.00347 0.00361 2.05023 A37 1.98829 -0.00277 0.00000 0.00070 0.00042 1.98871 A38 1.88206 -0.00009 0.00000 0.00379 0.00350 1.88556 A39 1.73871 -0.00132 0.00000 0.00750 0.00747 1.74618 A40 0.59753 0.00034 0.00000 0.01655 0.01698 0.61451 A41 1.91045 -0.00143 0.00000 -0.00818 -0.00877 1.90168 A42 1.29835 -0.00098 0.00000 -0.00636 -0.00630 1.29205 A43 2.00077 -0.00061 0.00000 0.02129 0.02147 2.02224 A44 2.15202 0.00086 0.00000 0.01867 0.01855 2.17057 A45 1.66147 -0.00137 0.00000 -0.00863 -0.00862 1.65285 A46 1.43311 -0.00121 0.00000 0.00125 0.00115 1.43426 A47 2.04215 -0.00181 0.00000 -0.00818 -0.00824 2.03390 A48 2.12181 0.00273 0.00000 0.00122 0.00142 2.12323 A49 1.92772 0.00029 0.00000 -0.00095 -0.00107 1.92666 A50 1.98345 -0.00131 0.00000 -0.00926 -0.00926 1.97419 A51 2.08573 0.00107 0.00000 -0.00022 -0.00041 2.08532 A52 1.85560 -0.00020 0.00000 0.00022 0.00022 1.85582 A53 1.92727 -0.00017 0.00000 -0.00004 -0.00004 1.92723 A54 1.93037 0.00044 0.00000 -0.00342 -0.00342 1.92695 A55 1.91055 -0.00025 0.00000 -0.00074 -0.00074 1.90981 A56 1.92289 0.00013 0.00000 0.00048 0.00048 1.92336 A57 1.91635 0.00003 0.00000 0.00339 0.00339 1.91974 A58 1.84063 0.00060 0.00000 0.00204 0.00212 1.84275 A59 1.88787 -0.00011 0.00000 -0.00671 -0.00667 1.88120 A60 1.93464 0.00036 0.00000 0.00043 0.00032 1.93496 A61 1.92625 -0.00007 0.00000 -0.00559 -0.00560 1.92065 A62 1.94579 -0.00036 0.00000 0.00175 0.00175 1.94754 A63 1.92620 -0.00037 0.00000 0.00744 0.00743 1.93362 A64 2.01718 -0.00121 0.00000 -0.02654 -0.02655 1.99063 D1 -0.03156 -0.00013 0.00000 -0.00054 -0.00094 -0.03249 D2 2.99282 -0.00071 0.00000 -0.01339 -0.01409 2.97873 D3 -3.09397 0.00039 0.00000 -0.01047 -0.01061 -3.10458 D4 -0.06960 -0.00019 0.00000 -0.02332 -0.02377 -0.09336 D5 -0.35679 0.00430 0.00000 0.03397 0.03338 -0.32341 D6 1.99761 0.00702 0.00000 0.06168 0.06166 2.05927 D7 -2.41309 0.00539 0.00000 0.04507 0.04459 -2.36851 D8 -2.68739 0.00624 0.00000 0.06563 0.06563 -2.62175 D9 2.70586 0.00377 0.00000 0.04355 0.04273 2.74859 D10 -1.22293 0.00649 0.00000 0.07126 0.07101 -1.15192 D11 0.64956 0.00486 0.00000 0.05465 0.05394 0.70349 D12 0.37526 0.00571 0.00000 0.07521 0.07498 0.45024 D13 1.31960 -0.00783 0.00000 -0.04670 -0.04663 1.27297 D14 -2.67330 -0.00371 0.00000 -0.02375 -0.02333 -2.69663 D15 -0.50683 -0.00389 0.00000 -0.03501 -0.03491 -0.54174 D16 -0.23998 -0.00449 0.00000 -0.03666 -0.03680 -0.27678 D17 -1.59439 -0.00567 0.00000 -0.04551 -0.04522 -1.63961 D18 -1.93996 -0.00841 0.00000 -0.05923 -0.05942 -1.99937 D19 0.35033 -0.00429 0.00000 -0.03628 -0.03612 0.31421 D20 2.51680 -0.00448 0.00000 -0.04754 -0.04770 2.46911 D21 2.78365 -0.00507 0.00000 -0.04919 -0.04959 2.73406 D22 1.42924 -0.00625 0.00000 -0.05803 -0.05801 1.37123 D23 -0.50353 -0.00313 0.00000 -0.04332 -0.04355 -0.54708 D24 1.66051 0.00041 0.00000 -0.04144 -0.04160 1.61891 D25 0.42518 0.00364 0.00000 0.03608 0.03618 0.46137 D26 -1.80466 0.00126 0.00000 0.02888 0.02882 -1.77584 D27 1.83137 0.00314 0.00000 0.01374 0.01385 1.84521 D28 -0.39848 0.00075 0.00000 0.00654 0.00648 -0.39200 D29 1.77602 -0.00104 0.00000 0.00272 0.00227 1.77830 D30 -0.98042 0.00200 0.00000 0.01041 0.01040 -0.97002 D31 -2.50688 0.00180 0.00000 0.02215 0.02210 -2.48478 D32 -0.14734 0.00006 0.00000 -0.01172 -0.01165 -0.15899 D33 -0.42124 -0.00019 0.00000 -0.01829 -0.01841 -0.43965 D34 0.02200 -0.00035 0.00000 -0.00003 -0.00004 0.02196 D35 -0.38957 -0.00086 0.00000 -0.01269 -0.01273 -0.40229 D36 0.22509 -0.00163 0.00000 -0.00336 -0.00363 0.22146 D37 -1.81967 0.00146 0.00000 0.00080 0.00085 -1.81882 D38 2.00842 -0.00048 0.00000 0.01379 0.01368 2.02210 D39 -0.23214 0.00063 0.00000 0.01825 0.01876 -0.21338 D40 -0.64371 0.00012 0.00000 0.00559 0.00607 -0.63764 D41 -0.02905 -0.00065 0.00000 0.01492 0.01516 -0.01389 D42 -2.07381 0.00244 0.00000 0.01908 0.01964 -2.05416 D43 1.75428 0.00050 0.00000 0.03207 0.03248 1.78676 D44 0.49857 -0.00023 0.00000 -0.00215 -0.00238 0.49619 D45 0.08701 -0.00074 0.00000 -0.01481 -0.01507 0.07194 D46 0.70166 -0.00151 0.00000 -0.00548 -0.00597 0.69569 D47 -1.34309 0.00158 0.00000 -0.00131 -0.00149 -1.34459 D48 2.48500 -0.00036 0.00000 0.01167 0.01134 2.49634 D49 2.00421 -0.00201 0.00000 -0.01170 -0.01170 1.99251 D50 1.59264 -0.00252 0.00000 -0.02437 -0.02439 1.56825 D51 2.20730 -0.00328 0.00000 -0.01504 -0.01530 2.19200 D52 0.16255 -0.00020 0.00000 -0.01087 -0.01082 0.15173 D53 -2.29255 -0.00214 0.00000 0.00211 0.00202 -2.29053 D54 -1.92955 -0.00087 0.00000 0.00126 0.00134 -1.92821 D55 -2.34112 -0.00138 0.00000 -0.01140 -0.01135 -2.35246 D56 -1.72646 -0.00215 0.00000 -0.00207 -0.00225 -1.72871 D57 2.51197 0.00094 0.00000 0.00210 0.00222 2.51419 D58 0.05687 -0.00100 0.00000 0.01508 0.01506 0.07193 D59 2.89473 -0.00140 0.00000 -0.01398 -0.01399 2.88074 D60 2.70845 -0.00143 0.00000 -0.02814 -0.02802 2.68042 D61 2.61085 -0.00171 0.00000 -0.00025 -0.00001 2.61084 D62 -1.24176 -0.00158 0.00000 -0.01860 -0.01887 -1.26063 D63 1.09418 0.00129 0.00000 -0.00254 -0.00260 1.09158 D64 1.01331 -0.00034 0.00000 0.00181 0.00166 1.01497 D65 1.31776 -0.00042 0.00000 0.00633 0.00632 1.32408 D66 1.12639 0.00034 0.00000 0.01396 0.01394 1.14033 D67 -1.04537 -0.00060 0.00000 -0.00959 -0.00951 -1.05488 D68 2.74310 -0.00161 0.00000 0.00526 0.00523 2.74833 D69 3.01848 0.00075 0.00000 0.00855 0.00855 3.02703 D70 -1.19376 0.00024 0.00000 0.00777 0.00777 -1.18599 D71 0.93107 0.00046 0.00000 0.00973 0.00973 0.94079 D72 2.97546 -0.00029 0.00000 -0.00056 -0.00060 2.97486 D73 -1.24674 -0.00011 0.00000 -0.00927 -0.00923 -1.25598 D74 0.86720 -0.00041 0.00000 -0.00414 -0.00418 0.86303 D75 0.62831 -0.00036 0.00000 0.01147 0.01119 0.63951 D76 2.63375 0.00026 0.00000 0.00714 0.00706 2.64081 D77 -1.49086 -0.00051 0.00000 0.01065 0.01054 -1.48033 Item Value Threshold Converged? Maximum Force 0.011158 0.000450 NO RMS Force 0.002947 0.000300 NO Maximum Displacement 0.156894 0.001800 NO RMS Displacement 0.031049 0.001200 NO Predicted change in Energy=-1.124634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300858 1.448398 0.316156 2 1 0 -2.365825 1.289074 0.353570 3 6 0 -0.548035 0.330450 0.066873 4 1 0 -1.122228 -0.578964 -0.029518 5 6 0 -0.882869 2.782516 0.454509 6 1 0 -1.662173 3.514015 0.266586 7 1 0 -0.257519 3.045184 1.302217 8 6 0 0.821815 0.191887 -0.219409 9 1 0 1.553753 0.334595 0.565864 10 1 0 1.032552 -0.712008 -0.784926 11 6 0 0.737638 3.289596 -1.074864 12 6 0 1.574655 2.233746 -1.440855 13 1 0 1.262045 4.065421 -0.518846 14 1 0 2.564714 2.237092 -1.019781 15 8 0 -0.154380 3.789386 -2.059198 16 8 0 1.602856 1.742981 -2.738584 17 6 0 0.514642 4.550484 -3.102048 18 1 0 -0.236681 4.774323 -3.843833 19 1 0 0.911065 5.475786 -2.699844 20 1 0 1.309703 3.968636 -3.541012 21 6 0 0.395144 1.192345 -3.318932 22 1 0 0.618100 1.042140 -4.363803 23 1 0 0.203611 0.247246 -2.843401 24 1 0 -0.434581 1.862514 -3.183924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077469 0.000000 3 C 1.370654 2.074974 0.000000 4 H 2.064363 2.276589 1.079826 0.000000 5 C 1.404894 2.107064 2.504996 3.404574 0.000000 6 H 2.097565 2.335178 3.378798 4.139045 1.085229 7 H 2.147230 2.903241 2.996707 3.956727 1.085663 8 C 2.524161 3.419528 1.406288 2.099899 3.173558 9 H 3.074364 4.039703 2.160214 2.889628 3.455697 10 H 3.365195 4.104810 2.076183 2.287230 4.173336 11 C 3.079028 3.959040 3.422435 4.417874 2.285204 12 C 3.460121 4.431676 3.225150 4.144441 3.151663 13 H 3.756928 4.650877 4.191595 5.243522 2.682149 14 H 4.165262 5.205290 3.808583 4.743874 3.789043 15 O 3.526605 4.118677 4.079139 4.913127 2.804141 16 O 4.224899 5.051522 3.806857 4.489605 4.177955 17 C 4.960151 5.556544 5.383310 6.199276 4.210445 18 H 5.431368 5.856484 5.927779 6.632562 4.781276 19 H 5.496245 6.131061 6.021476 6.922783 4.519054 20 H 5.295694 5.988099 5.450176 6.239034 4.709400 21 C 4.019434 4.595604 3.618857 4.032394 4.289618 22 H 5.074392 5.587342 4.636514 4.943961 5.338347 23 H 3.699864 4.231788 3.006923 3.218449 4.299331 24 H 3.629392 4.070922 3.595521 4.047710 3.779625 6 7 8 9 10 6 H 0.000000 7 H 1.807038 0.000000 8 C 4.176472 3.409048 0.000000 9 H 4.532158 3.342187 1.082937 0.000000 10 H 5.121181 4.487420 1.086852 1.786523 0.000000 11 C 2.758432 2.588550 3.214761 3.477077 4.022919 12 C 3.877048 3.397019 2.495573 2.762993 3.066200 13 H 3.077662 2.581905 3.909953 3.896248 4.790334 14 H 4.599114 3.742952 2.803775 2.675033 3.331647 15 O 2.785416 3.444356 4.156895 4.663073 4.826502 16 O 4.777868 4.635170 3.059765 3.592400 3.188887 17 C 4.142523 4.718020 5.234628 5.683929 5.773310 18 H 4.529454 5.428829 5.937641 6.508630 6.408408 19 H 4.389739 4.825962 5.837817 6.124519 6.478462 20 H 4.851447 5.173569 5.053208 5.489284 5.438865 21 C 4.741165 5.021354 3.284815 4.143640 3.233270 22 H 5.722789 6.073111 4.235615 5.067315 4.007139 23 H 4.881081 5.022673 2.696400 3.667915 2.417567 24 H 4.017519 4.642793 3.627379 4.510978 3.812589 11 12 13 14 15 11 C 0.000000 12 C 1.396198 0.000000 13 H 1.089066 2.074334 0.000000 14 H 2.109267 1.075886 2.300145 0.000000 15 O 1.419295 2.406643 2.110720 3.299011 0.000000 16 O 2.430758 1.387713 3.230653 2.030665 2.781585 17 C 2.397716 3.041458 2.732550 3.726984 1.454097 18 H 3.289514 3.938245 3.715408 4.718116 2.040048 19 H 2.729480 3.540654 2.620890 4.005784 2.095125 20 H 2.621114 2.736915 3.024091 3.306041 2.090800 21 C 3.090567 2.450089 4.104457 3.329358 2.938286 22 H 3.985281 3.298264 4.933415 4.049654 3.668145 23 H 3.559326 2.791608 4.593724 3.586068 3.645530 24 H 2.803354 2.685728 3.851491 3.717471 2.248634 16 17 18 19 20 16 O 0.000000 17 C 3.032884 0.000000 18 H 3.714095 1.079275 0.000000 19 H 3.796566 1.084022 1.765810 0.000000 20 H 2.383982 1.078591 1.769784 1.771435 0.000000 21 C 1.448645 3.367256 3.674954 4.358591 2.931472 22 H 2.025403 3.729773 3.863962 4.744661 3.117639 23 H 2.050877 4.322210 4.657161 5.278137 3.944470 24 H 2.088962 2.851826 2.992202 3.885979 2.757859 21 22 23 24 21 C 0.000000 22 H 1.078900 0.000000 23 H 1.075187 1.765016 0.000000 24 H 1.075080 1.781366 1.769841 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.133539 1.031662 0.629282 2 1 0 2.552066 1.434401 1.536794 3 6 0 2.470796 -0.267802 0.352979 4 1 0 3.143424 -0.713975 1.070282 5 6 0 1.259828 1.884760 -0.065398 6 1 0 0.865936 2.700089 0.532774 7 1 0 1.527172 2.194292 -1.071072 8 6 0 1.983330 -1.154357 -0.623772 9 1 0 2.254331 -1.013720 -1.662778 10 1 0 2.103748 -2.193787 -0.329950 11 6 0 -0.600575 0.753471 -0.759113 12 6 0 -0.409642 -0.596473 -1.060049 13 1 0 -0.844918 1.347386 -1.638672 14 1 0 -0.379459 -0.856678 -2.103559 15 8 0 -1.384251 1.065286 0.382387 16 8 0 -1.029410 -1.600222 -0.329211 17 6 0 -2.801921 0.805444 0.189789 18 1 0 -3.272611 0.965120 1.147802 19 1 0 -3.217787 1.495307 -0.535641 20 1 0 -2.957045 -0.210795 -0.136633 21 6 0 -0.761956 -1.717885 1.089660 22 1 0 -1.473075 -2.439962 1.459714 23 1 0 0.238802 -2.093610 1.205162 24 1 0 -0.871695 -0.767505 1.580101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7076423 1.0414771 0.7950759 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 556.8789649221 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.021993962 A.U. after 13 cycles Convg = 0.8552D-08 -V/T = 2.0033 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 0.002662443 0.001705918 0.008285681 2 1 -0.000225011 0.001452052 -0.012158437 3 6 0.000562094 -0.002330198 0.001725006 4 1 -0.002775638 0.003464242 -0.014224570 5 6 0.013747619 0.004441125 0.004207614 6 1 0.008770297 -0.000570575 0.000082648 7 1 0.008275973 -0.001247883 -0.015528253 8 6 0.005254598 0.001948772 0.009020154 9 1 0.000484468 0.018660608 -0.010615966 10 1 0.004553301 0.005367377 0.003210468 11 6 -0.013517849 -0.000499355 0.012394176 12 6 -0.005289910 -0.015575035 0.003823530 13 1 -0.013716755 -0.006234823 0.005569192 14 1 -0.006305914 -0.008315117 0.003256573 15 8 0.000285718 0.000714349 -0.000240667 16 8 -0.000681510 0.000409480 -0.000049384 17 6 -0.000349208 0.000302308 0.000391041 18 1 -0.000116724 0.000360699 0.000276148 19 1 0.000295526 0.000012847 0.000140364 20 1 -0.000101357 0.000453135 -0.000124564 21 6 0.003149398 -0.001243574 0.000959569 22 1 -0.000502003 0.000703299 -0.000216215 23 1 -0.004314263 -0.002762343 0.000029028 24 1 -0.000145294 -0.001217307 -0.000213137 ------------------------------------------------------------------- Cartesian Forces: Max 0.018660608 RMS 0.006180769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010349435 RMS 0.002729655 Search for a saddle point. Step number 24 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04838 -0.00151 -0.00074 0.00051 0.00207 Eigenvalues --- 0.00481 0.00623 0.00716 0.01022 0.01163 Eigenvalues --- 0.01458 0.01619 0.01929 0.02356 0.02825 Eigenvalues --- 0.02963 0.03482 0.04236 0.04629 0.04971 Eigenvalues --- 0.06251 0.06422 0.06980 0.07367 0.08457 Eigenvalues --- 0.09018 0.09470 0.10275 0.10671 0.10752 Eigenvalues --- 0.11197 0.11720 0.12130 0.13673 0.13906 Eigenvalues --- 0.14694 0.14838 0.15941 0.16238 0.17635 Eigenvalues --- 0.21572 0.22191 0.27679 0.28716 0.29349 Eigenvalues --- 0.29743 0.30351 0.30972 0.32103 0.34034 Eigenvalues --- 0.35306 0.36260 0.37839 0.38053 0.39424 Eigenvalues --- 0.39816 0.40026 0.40314 0.40522 0.41386 Eigenvalues --- 0.43229 0.45105 0.45396 0.50716 0.82487 Eigenvalues --- 2.42504 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 D6 1 0.38798 0.31788 0.27594 0.27240 0.24296 R9 D10 D18 R15 D42 1 0.21915 0.17543 -0.16562 0.16511 0.15282 RFO step: Lambda0=1.429337598D-04 Lambda=-3.24764696D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.04426571 RMS(Int)= 0.00134598 Iteration 2 RMS(Cart)= 0.00152365 RMS(Int)= 0.00063759 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00063759 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03612 -0.00041 0.00000 -0.00041 -0.00041 2.03571 R2 2.59016 -0.00188 0.00000 -0.00009 -0.00011 2.59005 R3 2.65486 -0.00274 0.00000 -0.01316 -0.01312 2.64175 R4 2.04057 -0.00017 0.00000 -0.00189 -0.00189 2.03868 R5 2.65750 -0.00303 0.00000 -0.01565 -0.01574 2.64175 R6 2.05078 -0.00133 0.00000 -0.00539 -0.00517 2.04562 R7 2.05161 -0.00305 0.00000 -0.01108 -0.01080 2.04081 R8 4.31841 -0.00818 0.00000 -0.05482 -0.05496 4.26345 R9 5.06853 -0.01035 0.00000 -0.07609 -0.07607 4.99246 R10 5.21268 -0.00896 0.00000 -0.06167 -0.06126 5.15142 R11 4.89165 -0.01002 0.00000 -0.06792 -0.06814 4.82351 R12 2.04645 -0.00157 0.00000 -0.00336 -0.00233 2.04413 R13 2.05385 -0.00096 0.00000 -0.00281 -0.00206 2.05179 R14 4.71595 -0.00521 0.00000 -0.08424 -0.08563 4.63032 R15 5.29837 -0.00661 0.00000 -0.10498 -0.10524 5.19313 R16 5.09546 -0.00055 0.00000 0.02576 0.02586 5.12132 R17 5.22130 -0.01013 0.00000 -0.13053 -0.13027 5.09103 R18 5.79428 -0.00585 0.00000 -0.10072 -0.10130 5.69298 R19 2.63843 -0.00026 0.00000 -0.00738 -0.00732 2.63111 R20 2.05804 -0.00131 0.00000 -0.00569 -0.00559 2.05245 R21 2.68208 0.00033 0.00000 0.00274 0.00274 2.68482 R22 2.03313 -0.00084 0.00000 0.00016 0.00066 2.03379 R23 2.62240 0.00078 0.00000 -0.00391 -0.00375 2.61865 R24 2.74785 -0.00002 0.00000 -0.00289 -0.00289 2.74496 R25 2.73754 0.00117 0.00000 -0.00311 -0.00276 2.73478 R26 2.03954 -0.00003 0.00000 0.00015 0.00015 2.03969 R27 2.04851 0.00017 0.00000 0.00067 0.00067 2.04918 R28 2.03824 -0.00027 0.00000 -0.00009 -0.00009 2.03815 R29 2.03883 0.00001 0.00000 -0.00008 -0.00008 2.03874 R30 2.03181 0.00023 0.00000 0.00437 0.00516 2.03697 R31 2.03161 -0.00067 0.00000 0.00082 0.00082 2.03243 A1 2.01372 -0.00042 0.00000 -0.00251 -0.00218 2.01154 A2 2.01648 -0.00022 0.00000 -0.00069 -0.00031 2.01617 A3 2.25111 0.00059 0.00000 0.00163 0.00055 2.25167 A4 1.99445 0.00048 0.00000 0.01172 0.01232 2.00676 A5 2.28154 -0.00157 0.00000 -0.02977 -0.03110 2.25045 A6 2.00074 0.00103 0.00000 0.01877 0.01944 2.02018 A7 1.99258 0.00046 0.00000 0.00696 0.00661 1.99919 A8 2.06920 0.00042 0.00000 0.01079 0.01109 2.08029 A9 1.93456 -0.00122 0.00000 -0.02277 -0.02332 1.91124 A10 2.28684 -0.00003 0.00000 -0.00688 -0.00759 2.27925 A11 1.96683 0.00079 0.00000 0.00829 0.00811 1.97494 A12 1.76096 -0.00131 0.00000 -0.01960 -0.01955 1.74141 A13 1.27344 -0.00066 0.00000 -0.00380 -0.00363 1.26981 A14 2.09182 0.00150 0.00000 0.01206 0.01303 2.10485 A15 1.95707 0.00133 0.00000 0.01838 0.01800 1.97507 A16 1.88901 -0.00138 0.00000 -0.01450 -0.01562 1.87339 A17 2.20403 -0.00054 0.00000 0.00710 0.00595 2.20999 A18 1.54355 -0.00231 0.00000 -0.06860 -0.06948 1.47406 A19 1.93462 0.00035 0.00000 0.01168 0.01021 1.94483 A20 1.25637 -0.00254 0.00000 -0.02569 -0.02465 1.23172 A21 2.60199 0.00004 0.00000 0.03789 0.03561 2.63760 A22 1.91515 -0.00122 0.00000 -0.03647 -0.03643 1.87872 A23 1.10982 -0.00025 0.00000 0.02116 0.02262 1.13244 A24 1.13301 0.00188 0.00000 0.02244 0.02297 1.15598 A25 1.41997 0.00189 0.00000 0.02965 0.03031 1.45028 A26 2.01834 -0.00072 0.00000 -0.01433 -0.01494 2.00340 A27 1.66755 -0.00088 0.00000 0.00484 0.00514 1.67269 A28 0.68667 0.00075 0.00000 0.00816 0.00828 0.69495 A29 2.36109 0.00024 0.00000 -0.00098 -0.00194 2.35915 A30 1.68371 -0.00203 0.00000 -0.02633 -0.02639 1.65733 A31 1.33033 -0.00136 0.00000 0.00799 0.00843 1.33875 A32 1.98208 -0.00198 0.00000 -0.03419 -0.03467 1.94742 A33 1.35261 -0.00088 0.00000 -0.00777 -0.00748 1.34513 A34 2.01364 -0.00060 0.00000 0.01860 0.01870 2.03233 A35 1.96479 0.00061 0.00000 0.00547 0.00554 1.97034 A36 2.05023 0.00325 0.00000 0.01085 0.01105 2.06128 A37 1.98871 -0.00210 0.00000 0.00030 -0.00005 1.98867 A38 1.88556 0.00012 0.00000 0.00932 0.00884 1.89441 A39 1.74618 -0.00076 0.00000 -0.00427 -0.00488 1.74129 A40 0.61451 0.00047 0.00000 0.01411 0.01441 0.62891 A41 1.90168 -0.00122 0.00000 -0.01815 -0.01874 1.88294 A42 1.29205 -0.00097 0.00000 -0.01446 -0.01367 1.27838 A43 2.02224 0.00010 0.00000 0.02068 0.01967 2.04191 A44 2.17057 0.00108 0.00000 0.02828 0.02753 2.19810 A45 1.65285 -0.00160 0.00000 -0.03521 -0.03493 1.61792 A46 1.43426 -0.00066 0.00000 -0.00331 -0.00357 1.43069 A47 2.03390 -0.00115 0.00000 -0.00291 -0.00323 2.03067 A48 2.12323 0.00185 0.00000 0.00438 0.00553 2.12876 A49 1.92666 0.00008 0.00000 0.00375 0.00327 1.92993 A50 1.97419 0.00072 0.00000 0.00397 0.00397 1.97816 A51 2.08532 0.00097 0.00000 0.00563 0.00597 2.09129 A52 1.85582 -0.00012 0.00000 -0.00096 -0.00096 1.85486 A53 1.92723 -0.00025 0.00000 0.00053 0.00053 1.92776 A54 1.92695 0.00070 0.00000 0.00436 0.00436 1.93131 A55 1.90981 -0.00011 0.00000 -0.00115 -0.00115 1.90865 A56 1.92336 0.00010 0.00000 0.00146 0.00145 1.92481 A57 1.91974 -0.00031 0.00000 -0.00412 -0.00412 1.91562 A58 1.84275 0.00007 0.00000 -0.00476 -0.00510 1.83765 A59 1.88120 0.00086 0.00000 0.03377 0.03438 1.91558 A60 1.93496 0.00045 0.00000 0.00072 0.00065 1.93561 A61 1.92065 0.00014 0.00000 0.00092 0.00094 1.92159 A62 1.94754 -0.00047 0.00000 -0.00910 -0.00918 1.93836 A63 1.93362 -0.00096 0.00000 -0.01916 -0.01971 1.91392 A64 1.99063 -0.00237 0.00000 -0.05462 -0.05501 1.93561 D1 -0.03249 -0.00013 0.00000 -0.00424 -0.00417 -0.03667 D2 2.97873 -0.00071 0.00000 0.00504 0.00448 2.98321 D3 -3.10458 0.00059 0.00000 0.02471 0.02531 -3.07927 D4 -0.09336 0.00002 0.00000 0.03399 0.03397 -0.05939 D5 -0.32341 0.00408 0.00000 0.06044 0.05988 -0.26353 D6 2.05927 0.00651 0.00000 0.09632 0.09655 2.15582 D7 -2.36851 0.00511 0.00000 0.07784 0.07750 -2.29100 D8 -2.62175 0.00591 0.00000 0.09647 0.09670 -2.52506 D9 2.74859 0.00335 0.00000 0.03140 0.03026 2.77885 D10 -1.15192 0.00578 0.00000 0.06728 0.06694 -1.08498 D11 0.70349 0.00438 0.00000 0.04879 0.04789 0.75138 D12 0.45024 0.00518 0.00000 0.06742 0.06708 0.51733 D13 1.27297 -0.00717 0.00000 -0.12817 -0.12708 1.14589 D14 -2.69663 -0.00348 0.00000 -0.07553 -0.07365 -2.77028 D15 -0.54174 -0.00381 0.00000 -0.08933 -0.08854 -0.63027 D16 -0.27678 -0.00449 0.00000 -0.10590 -0.10620 -0.38298 D17 -1.63961 -0.00522 0.00000 -0.08992 -0.08967 -1.72928 D18 -1.99937 -0.00778 0.00000 -0.11930 -0.11883 -2.11820 D19 0.31421 -0.00409 0.00000 -0.06666 -0.06540 0.24882 D20 2.46911 -0.00442 0.00000 -0.08045 -0.08028 2.38882 D21 2.73406 -0.00511 0.00000 -0.09703 -0.09795 2.63611 D22 1.37123 -0.00583 0.00000 -0.08104 -0.08141 1.28982 D23 -0.54708 -0.00291 0.00000 -0.05167 -0.05161 -0.59869 D24 1.61891 0.00008 0.00000 -0.04193 -0.04179 1.57712 D25 0.46137 0.00356 0.00000 0.06490 0.06535 0.52671 D26 -1.77584 0.00178 0.00000 0.05772 0.05739 -1.71845 D27 1.84521 0.00237 0.00000 0.00109 0.00165 1.84686 D28 -0.39200 0.00059 0.00000 -0.00609 -0.00631 -0.39830 D29 1.77830 -0.00083 0.00000 0.03528 0.03369 1.81199 D30 -0.97002 0.00232 0.00000 0.12674 0.12888 -0.84114 D31 -2.48478 0.00207 0.00000 0.08941 0.08726 -2.39752 D32 -0.15899 -0.00007 0.00000 0.02114 0.02130 -0.13768 D33 -0.43965 -0.00048 0.00000 0.01795 0.01785 -0.42180 D34 0.02196 -0.00014 0.00000 0.00253 0.00274 0.02470 D35 -0.40229 -0.00069 0.00000 -0.00903 -0.00809 -0.41039 D36 0.22146 -0.00133 0.00000 -0.01402 -0.01481 0.20665 D37 -1.81882 0.00128 0.00000 0.01658 0.01679 -1.80203 D38 2.02210 0.00013 0.00000 0.00733 0.00715 2.02925 D39 -0.21338 0.00081 0.00000 0.02273 0.02337 -0.19001 D40 -0.63764 0.00026 0.00000 0.01117 0.01254 -0.62510 D41 -0.01389 -0.00038 0.00000 0.00618 0.00582 -0.00806 D42 -2.05416 0.00223 0.00000 0.03679 0.03743 -2.01674 D43 1.78676 0.00108 0.00000 0.02753 0.02778 1.81454 D44 0.49619 -0.00025 0.00000 -0.00008 -0.00012 0.49607 D45 0.07194 -0.00080 0.00000 -0.01165 -0.01095 0.06099 D46 0.69569 -0.00144 0.00000 -0.01663 -0.01767 0.67802 D47 -1.34459 0.00118 0.00000 0.01397 0.01393 -1.33065 D48 2.49634 0.00003 0.00000 0.00471 0.00429 2.50063 D49 1.99251 -0.00178 0.00000 -0.01999 -0.01997 1.97254 D50 1.56825 -0.00234 0.00000 -0.03156 -0.03079 1.53746 D51 2.19200 -0.00298 0.00000 -0.03654 -0.03751 2.15449 D52 0.15173 -0.00036 0.00000 -0.00594 -0.00591 0.14582 D53 -2.29053 -0.00151 0.00000 -0.01520 -0.01556 -2.30609 D54 -1.92821 -0.00077 0.00000 -0.00105 -0.00079 -1.92900 D55 -2.35246 -0.00133 0.00000 -0.01261 -0.01161 -2.36408 D56 -1.72871 -0.00197 0.00000 -0.01759 -0.01833 -1.74705 D57 2.51419 0.00065 0.00000 0.01301 0.01327 2.52747 D58 0.07193 -0.00050 0.00000 0.00375 0.00362 0.07556 D59 2.88074 -0.00113 0.00000 -0.00008 -0.00002 2.88072 D60 2.68042 -0.00129 0.00000 -0.01384 -0.01364 2.66678 D61 2.61084 -0.00116 0.00000 0.01095 0.01110 2.62193 D62 -1.26063 -0.00114 0.00000 -0.00930 -0.00967 -1.27030 D63 1.09158 0.00108 0.00000 0.01220 0.01217 1.10375 D64 1.01497 -0.00061 0.00000 0.00528 0.00519 1.02016 D65 1.32408 -0.00070 0.00000 -0.00332 -0.00369 1.32039 D66 1.14033 0.00021 0.00000 0.02743 0.02723 1.16756 D67 -1.05488 -0.00116 0.00000 -0.00570 -0.00533 -1.06021 D68 2.74833 -0.00176 0.00000 -0.01206 -0.01210 2.73623 D69 3.02703 0.00073 0.00000 0.02408 0.02409 3.05112 D70 -1.18599 0.00039 0.00000 0.02244 0.02243 -1.16355 D71 0.94079 0.00030 0.00000 0.02052 0.02052 0.96132 D72 2.97486 -0.00105 0.00000 -0.02566 -0.02543 2.94944 D73 -1.25598 -0.00044 0.00000 -0.01073 -0.01007 -1.26604 D74 0.86303 -0.00079 0.00000 -0.01218 -0.01166 0.85137 D75 0.63951 -0.00037 0.00000 -0.01860 -0.01864 0.62087 D76 2.64081 0.00026 0.00000 -0.00523 -0.00490 2.63591 D77 -1.48033 -0.00090 0.00000 -0.02949 -0.02920 -1.50953 Item Value Threshold Converged? Maximum Force 0.010349 0.000450 NO RMS Force 0.002730 0.000300 NO Maximum Displacement 0.262810 0.001800 NO RMS Displacement 0.044642 0.001200 NO Predicted change in Energy=-1.608510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284812 1.466518 0.267225 2 1 0 -2.353398 1.333155 0.238755 3 6 0 -0.547913 0.341664 0.002250 4 1 0 -1.126876 -0.552472 -0.168591 5 6 0 -0.846790 2.779565 0.462973 6 1 0 -1.606539 3.534889 0.307853 7 1 0 -0.193884 2.998528 1.294873 8 6 0 0.829379 0.222230 -0.205318 9 1 0 1.527006 0.433025 0.594037 10 1 0 1.103527 -0.680047 -0.743477 11 6 0 0.734431 3.282046 -1.065859 12 6 0 1.560258 2.219290 -1.422415 13 1 0 1.255771 4.052681 -0.505541 14 1 0 2.547469 2.216819 -0.993826 15 8 0 -0.164631 3.787946 -2.042725 16 8 0 1.587748 1.711988 -2.711653 17 6 0 0.492878 4.549349 -3.090534 18 1 0 -0.272347 4.796427 -3.810530 19 1 0 0.915138 5.462968 -2.686962 20 1 0 1.269420 3.963501 -3.556383 21 6 0 0.384731 1.154400 -3.291463 22 1 0 0.609837 1.018335 -4.337763 23 1 0 0.166104 0.203693 -2.832918 24 1 0 -0.449362 1.820343 -3.159010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077253 0.000000 3 C 1.370595 2.073347 0.000000 4 H 2.071522 2.286018 1.078825 0.000000 5 C 1.397953 2.100534 2.498991 3.402909 0.000000 6 H 2.093637 2.325985 3.377983 4.142897 1.082495 7 H 2.143184 2.924441 2.975759 3.952443 1.079949 8 C 2.498270 3.400210 1.397956 2.104387 3.129875 9 H 3.013508 3.999249 2.159594 2.931875 3.340410 10 H 3.366515 4.119235 2.080206 2.306830 4.150684 11 C 3.024995 3.877484 3.380992 4.355810 2.256119 12 C 3.393519 4.342974 3.162205 4.058994 3.108453 13 H 3.706746 4.579945 4.157256 5.195958 2.641894 14 H 4.103605 5.130167 3.753633 4.674483 3.736300 15 O 3.461170 4.002731 4.025629 4.824679 2.785803 16 O 4.145548 4.937718 3.715387 4.354782 4.140646 17 C 4.892706 5.434092 5.324770 6.098355 4.189780 18 H 5.361106 5.720292 5.870106 6.527225 4.760309 19 H 5.434943 6.024824 5.966585 6.833560 4.497459 20 H 5.232495 5.869123 5.392984 6.132976 4.694175 21 C 3.943228 4.471213 3.518367 3.866613 4.272423 22 H 4.999648 5.461172 4.542464 4.781799 5.317025 23 H 3.648393 4.130224 2.926950 3.056505 4.303948 24 H 3.544327 3.925241 3.491385 3.877097 3.767866 6 7 8 9 10 6 H 0.000000 7 H 1.804851 0.000000 8 C 4.143761 3.317450 0.000000 9 H 4.418435 3.167719 1.081705 0.000000 10 H 5.120102 4.401144 1.085760 1.790867 0.000000 11 C 2.726015 2.552490 3.179940 3.391216 3.992285 12 C 3.840994 3.326843 2.450258 2.694055 3.012593 13 H 3.020353 2.540517 3.865786 3.792697 4.741151 14 H 4.548347 3.655712 2.748084 2.597032 3.246456 15 O 2.769180 3.429811 4.132609 4.590168 4.822783 16 O 4.758556 4.569645 3.012676 3.544999 3.135286 17 C 4.121373 4.701966 5.211686 5.620463 5.764387 18 H 4.509172 5.413293 5.927448 6.455785 6.425855 19 H 4.364088 4.812318 5.799246 6.036528 6.445872 20 H 4.836029 5.158209 5.041864 5.454961 5.431621 21 C 4.752574 4.976956 3.254373 4.113670 3.220884 22 H 5.729495 6.024428 4.214153 5.050390 4.005887 23 H 4.909539 4.997936 2.710085 3.694410 2.454695 24 H 4.037062 4.614160 3.593528 4.462739 3.807652 11 12 13 14 15 11 C 0.000000 12 C 1.392326 0.000000 13 H 1.086108 2.072364 0.000000 14 H 2.104044 1.076234 2.297237 0.000000 15 O 1.420745 2.412614 2.109636 3.305165 0.000000 16 O 2.429376 1.385729 3.233572 2.031464 2.797838 17 C 2.400774 3.057956 2.740597 3.749430 1.452568 18 H 3.292442 3.962722 3.716350 4.747585 2.038080 19 H 2.723427 3.540721 2.619836 4.008578 2.094431 20 H 2.636913 2.771404 3.052176 3.354252 2.092482 21 C 3.098787 2.451366 4.113406 3.329460 2.965925 22 H 3.980612 3.293152 4.930560 4.046319 3.679367 23 H 3.594684 2.827688 4.628042 3.620198 3.685195 24 H 2.814111 2.685794 3.864157 3.718361 2.280049 16 17 18 19 20 16 O 0.000000 17 C 3.064786 0.000000 18 H 3.765800 1.079357 0.000000 19 H 3.810888 1.084377 1.765447 0.000000 20 H 2.425740 1.078541 1.770706 1.769127 0.000000 21 C 1.447182 3.402609 3.737050 4.382980 2.957010 22 H 2.020322 3.746641 3.915380 4.751118 3.117629 23 H 2.076230 4.365533 4.716054 5.314352 3.984579 24 H 2.088465 2.887902 3.051703 3.918343 2.775832 21 22 23 24 21 C 0.000000 22 H 1.078856 0.000000 23 H 1.077917 1.767795 0.000000 24 H 1.075516 1.776113 1.760310 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.053495 1.051124 0.656365 2 1 0 2.396741 1.439749 1.600625 3 6 0 2.417186 -0.243168 0.389783 4 1 0 3.034705 -0.707198 1.142915 5 6 0 1.213970 1.897461 -0.073829 6 1 0 0.802661 2.722167 0.494045 7 1 0 1.489393 2.171289 -1.081524 8 6 0 1.994035 -1.078768 -0.648002 9 1 0 2.240304 -0.848224 -1.675760 10 1 0 2.137328 -2.133272 -0.432678 11 6 0 -0.605331 0.749887 -0.754484 12 6 0 -0.370207 -0.587233 -1.063352 13 1 0 -0.851349 1.348103 -1.626977 14 1 0 -0.320181 -0.834132 -2.109688 15 8 0 -1.397243 1.043620 0.387931 16 8 0 -0.954376 -1.619459 -0.346763 17 6 0 -2.808943 0.758868 0.198264 18 1 0 -3.283307 0.932102 1.152193 19 1 0 -3.234394 1.427911 -0.541497 20 1 0 -2.952517 -0.264559 -0.110337 21 6 0 -0.686717 -1.754225 1.069052 22 1 0 -1.394671 -2.486875 1.423952 23 1 0 0.320023 -2.109764 1.217284 24 1 0 -0.816717 -0.814262 1.575318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7052547 1.0666376 0.8123827 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 559.6585324952 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.037243773 A.U. after 15 cycles Convg = 0.5173D-08 -V/T = 2.0032 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 -0.005659775 0.002430788 0.006924172 2 1 0.000168338 0.001805719 -0.011093581 3 6 0.004488980 -0.002029076 0.003052769 4 1 -0.001237619 0.003717464 -0.013065117 5 6 0.012964293 0.001928487 0.002530726 6 1 0.007362110 0.000088395 0.000197007 7 1 0.009110276 -0.000322269 -0.011915255 8 6 0.005530698 0.000040063 0.009013060 9 1 -0.000770041 0.016291965 -0.009969935 10 1 0.004050008 0.005801033 0.002593276 11 6 -0.012555022 0.000412474 0.009872344 12 6 -0.003569306 -0.013341282 0.005451974 13 1 -0.012401599 -0.004847699 0.005844993 14 1 -0.006144070 -0.007671666 0.002405223 15 8 0.000593631 -0.001311270 0.000711785 16 8 -0.001573461 -0.002725832 -0.002692796 17 6 -0.000000202 0.000861452 0.000580158 18 1 0.000049010 0.000172507 0.000163463 19 1 0.000177060 -0.000017224 0.000071826 20 1 -0.000038072 -0.000225895 -0.000029894 21 6 -0.000246835 0.000153754 -0.000703413 22 1 -0.000565327 -0.000168997 -0.000240069 23 1 0.000117257 -0.001138223 0.000413261 24 1 0.000149669 0.000095331 -0.000115975 ------------------------------------------------------------------- Cartesian Forces: Max 0.016291965 RMS 0.005573330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008884224 RMS 0.002448847 Search for a saddle point. Step number 25 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04834 -0.00172 0.00031 0.00056 0.00315 Eigenvalues --- 0.00462 0.00709 0.00847 0.01030 0.01171 Eigenvalues --- 0.01513 0.01620 0.01968 0.02358 0.02818 Eigenvalues --- 0.02956 0.03452 0.04217 0.04603 0.05023 Eigenvalues --- 0.06234 0.06366 0.06924 0.07282 0.08331 Eigenvalues --- 0.08826 0.09341 0.10247 0.10514 0.10703 Eigenvalues --- 0.11190 0.11668 0.12116 0.13730 0.13862 Eigenvalues --- 0.14610 0.14791 0.15942 0.16159 0.17583 Eigenvalues --- 0.21562 0.22188 0.27473 0.28531 0.29234 Eigenvalues --- 0.29580 0.30246 0.30890 0.32047 0.33891 Eigenvalues --- 0.35272 0.36149 0.37821 0.38022 0.39423 Eigenvalues --- 0.39767 0.40023 0.40311 0.40521 0.41361 Eigenvalues --- 0.43216 0.44746 0.45301 0.50655 0.82296 Eigenvalues --- 2.41967 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 D6 1 0.38790 0.31836 0.27580 0.27169 0.24509 R9 D10 D18 R15 D42 1 0.21854 0.17825 -0.16970 0.16319 0.15246 RFO step: Lambda0=4.913809957D-05 Lambda=-2.88258615D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.03789873 RMS(Int)= 0.00101812 Iteration 2 RMS(Cart)= 0.00105983 RMS(Int)= 0.00044476 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00044476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03571 -0.00010 0.00000 -0.00166 -0.00166 2.03405 R2 2.59005 0.00183 0.00000 0.01201 0.01200 2.60205 R3 2.64175 -0.00138 0.00000 -0.01072 -0.01081 2.63094 R4 2.03868 -0.00035 0.00000 -0.00101 -0.00101 2.03767 R5 2.64175 -0.00247 0.00000 -0.00811 -0.00800 2.63376 R6 2.04562 -0.00088 0.00000 -0.00060 -0.00036 2.04526 R7 2.04081 -0.00029 0.00000 0.00443 0.00531 2.04612 R8 4.26345 -0.00688 0.00000 0.00368 0.00307 4.26652 R9 4.99246 -0.00888 0.00000 -0.02378 -0.02401 4.96845 R10 5.15142 -0.00754 0.00000 -0.00296 -0.00241 5.14901 R11 4.82351 -0.00838 0.00000 -0.01257 -0.01338 4.81013 R12 2.04413 -0.00184 0.00000 -0.00213 -0.00184 2.04229 R13 2.05179 -0.00076 0.00000 -0.00066 -0.00042 2.05137 R14 4.63032 -0.00520 0.00000 -0.12299 -0.12345 4.50687 R15 5.19313 -0.00648 0.00000 -0.12386 -0.12363 5.06949 R16 5.12132 0.00002 0.00000 0.00725 0.00715 5.12847 R17 5.09103 -0.00882 0.00000 -0.14090 -0.14074 4.95028 R18 5.69298 -0.00603 0.00000 -0.15115 -0.15117 5.54181 R19 2.63111 -0.00013 0.00000 -0.00546 -0.00550 2.62562 R20 2.05245 -0.00066 0.00000 -0.00103 -0.00075 2.05170 R21 2.68482 -0.00171 0.00000 -0.00531 -0.00531 2.67951 R22 2.03379 -0.00095 0.00000 -0.00017 -0.00001 2.03378 R23 2.61865 0.00403 0.00000 0.01254 0.01277 2.63142 R24 2.74496 -0.00007 0.00000 0.00066 0.00066 2.74562 R25 2.73478 0.00006 0.00000 0.00046 0.00051 2.73529 R26 2.03969 -0.00010 0.00000 -0.00025 -0.00025 2.03944 R27 2.04918 0.00008 0.00000 -0.00008 -0.00008 2.04909 R28 2.03815 0.00011 0.00000 0.00069 0.00069 2.03884 R29 2.03874 0.00014 0.00000 0.00049 0.00049 2.03923 R30 2.03697 -0.00042 0.00000 -0.00118 -0.00099 2.03598 R31 2.03243 -0.00007 0.00000 0.00074 0.00074 2.03317 A1 2.01154 0.00140 0.00000 0.01370 0.01396 2.02550 A2 2.01617 0.00110 0.00000 0.02162 0.02204 2.03821 A3 2.25167 -0.00256 0.00000 -0.03461 -0.03535 2.21631 A4 2.00676 -0.00001 0.00000 0.00500 0.00538 2.01214 A5 2.25045 0.00042 0.00000 -0.00596 -0.00672 2.24373 A6 2.02018 -0.00048 0.00000 0.00005 0.00033 2.02051 A7 1.99919 0.00045 0.00000 0.01452 0.01410 2.01329 A8 2.08029 0.00035 0.00000 0.00678 0.00708 2.08736 A9 1.91124 -0.00063 0.00000 -0.02723 -0.02801 1.88323 A10 2.27925 0.00073 0.00000 -0.01292 -0.01412 2.26513 A11 1.97494 0.00070 0.00000 0.00733 0.00700 1.98194 A12 1.74141 -0.00183 0.00000 -0.02450 -0.02416 1.71725 A13 1.26981 -0.00089 0.00000 0.00038 0.00074 1.27055 A14 2.10485 0.00093 0.00000 0.00749 0.00810 2.11295 A15 1.97507 0.00143 0.00000 0.00977 0.00933 1.98440 A16 1.87339 -0.00169 0.00000 0.00139 0.00077 1.87416 A17 2.20999 -0.00086 0.00000 0.02077 0.02024 2.23023 A18 1.47406 -0.00217 0.00000 -0.03318 -0.03349 1.44057 A19 1.94483 0.00044 0.00000 0.00800 0.00768 1.95252 A20 1.23172 -0.00164 0.00000 -0.01488 -0.01453 1.21719 A21 2.63760 0.00011 0.00000 0.01746 0.01673 2.65433 A22 1.87872 -0.00140 0.00000 -0.04043 -0.04033 1.83839 A23 1.13244 0.00018 0.00000 -0.00116 -0.00072 1.13172 A24 1.15598 0.00106 0.00000 0.01464 0.01470 1.17068 A25 1.45028 0.00105 0.00000 0.01808 0.01821 1.46850 A26 2.00340 0.00007 0.00000 -0.00466 -0.00526 1.99813 A27 1.67269 -0.00090 0.00000 -0.00617 -0.00603 1.66666 A28 0.69495 0.00110 0.00000 0.00341 0.00352 0.69847 A29 2.35915 0.00110 0.00000 0.00583 0.00464 2.36379 A30 1.65733 -0.00252 0.00000 -0.03389 -0.03385 1.62348 A31 1.33875 -0.00093 0.00000 0.00329 0.00384 1.34260 A32 1.94742 -0.00156 0.00000 -0.02759 -0.02813 1.91929 A33 1.34513 -0.00110 0.00000 -0.00438 -0.00372 1.34141 A34 2.03233 0.00024 0.00000 0.00878 0.00866 2.04099 A35 1.97034 0.00071 0.00000 0.00993 0.01019 1.98052 A36 2.06128 0.00177 0.00000 0.00956 0.00981 2.07109 A37 1.98867 -0.00117 0.00000 -0.00150 -0.00214 1.98653 A38 1.89441 -0.00017 0.00000 -0.00223 -0.00272 1.89169 A39 1.74129 -0.00049 0.00000 0.01036 0.01033 1.75162 A40 0.62891 0.00049 0.00000 0.01937 0.01995 0.64886 A41 1.88294 -0.00155 0.00000 -0.02443 -0.02517 1.85777 A42 1.27838 -0.00060 0.00000 -0.00744 -0.00710 1.27128 A43 2.04191 0.00038 0.00000 0.03037 0.03047 2.07238 A44 2.19810 0.00074 0.00000 0.01791 0.01742 2.21552 A45 1.61792 -0.00151 0.00000 -0.02229 -0.02230 1.59562 A46 1.43069 -0.00042 0.00000 0.00540 0.00543 1.43612 A47 2.03067 -0.00085 0.00000 -0.00453 -0.00466 2.02601 A48 2.12876 0.00149 0.00000 0.00516 0.00547 2.13422 A49 1.92993 0.00012 0.00000 -0.00293 -0.00293 1.92700 A50 1.97816 -0.00133 0.00000 -0.00358 -0.00358 1.97458 A51 2.09129 0.00081 0.00000 0.00169 0.00140 2.09270 A52 1.85486 0.00010 0.00000 0.00094 0.00094 1.85580 A53 1.92776 0.00001 0.00000 -0.00027 -0.00027 1.92749 A54 1.93131 -0.00025 0.00000 -0.00013 -0.00013 1.93118 A55 1.90865 -0.00001 0.00000 0.00070 0.00070 1.90936 A56 1.92481 0.00011 0.00000 -0.00020 -0.00020 1.92462 A57 1.91562 0.00005 0.00000 -0.00097 -0.00097 1.91465 A58 1.83765 0.00081 0.00000 0.00326 0.00343 1.84109 A59 1.91558 -0.00144 0.00000 -0.01284 -0.01273 1.90284 A60 1.93561 0.00031 0.00000 0.00190 0.00166 1.93727 A61 1.92159 0.00002 0.00000 -0.00485 -0.00492 1.91667 A62 1.93836 -0.00026 0.00000 0.00171 0.00170 1.94006 A63 1.91392 0.00052 0.00000 0.01010 0.01010 1.92401 A64 1.93561 0.00008 0.00000 -0.02561 -0.02587 1.90974 D1 -0.03667 0.00007 0.00000 -0.00275 -0.00340 -0.04007 D2 2.98321 -0.00070 0.00000 -0.01214 -0.01336 2.96985 D3 -3.07927 0.00075 0.00000 -0.01346 -0.01361 -3.09288 D4 -0.05939 -0.00002 0.00000 -0.02285 -0.02357 -0.08296 D5 -0.26353 0.00384 0.00000 0.03860 0.03766 -0.22587 D6 2.15582 0.00616 0.00000 0.08023 0.08019 2.23601 D7 -2.29100 0.00451 0.00000 0.05281 0.05207 -2.23893 D8 -2.52506 0.00561 0.00000 0.07914 0.07903 -2.44602 D9 2.77885 0.00317 0.00000 0.04896 0.04753 2.82638 D10 -1.08498 0.00548 0.00000 0.09058 0.09006 -0.99492 D11 0.75138 0.00383 0.00000 0.06316 0.06194 0.81332 D12 0.51733 0.00493 0.00000 0.08949 0.08890 0.60623 D13 1.14589 -0.00627 0.00000 -0.06670 -0.06640 1.07949 D14 -2.77028 -0.00256 0.00000 -0.03161 -0.03056 -2.80084 D15 -0.63027 -0.00335 0.00000 -0.05263 -0.05225 -0.68252 D16 -0.38298 -0.00422 0.00000 -0.06340 -0.06377 -0.44676 D17 -1.72928 -0.00408 0.00000 -0.05482 -0.05431 -1.78359 D18 -2.11820 -0.00702 0.00000 -0.07587 -0.07611 -2.19431 D19 0.24882 -0.00331 0.00000 -0.04077 -0.04027 0.20855 D20 2.38882 -0.00410 0.00000 -0.06180 -0.06196 2.32687 D21 2.63611 -0.00496 0.00000 -0.07257 -0.07348 2.56263 D22 1.28982 -0.00483 0.00000 -0.06399 -0.06402 1.22580 D23 -0.59869 -0.00323 0.00000 -0.05060 -0.05106 -0.64975 D24 1.57712 -0.00167 0.00000 -0.04522 -0.04554 1.53159 D25 0.52671 0.00337 0.00000 0.05595 0.05588 0.58259 D26 -1.71845 0.00200 0.00000 0.04517 0.04494 -1.67351 D27 1.84686 0.00217 0.00000 0.02256 0.02260 1.86946 D28 -0.39830 0.00080 0.00000 0.01177 0.01166 -0.38664 D29 1.81199 -0.00161 0.00000 -0.00849 -0.00920 1.80279 D30 -0.84114 0.00248 0.00000 0.02912 0.02939 -0.81174 D31 -2.39752 0.00127 0.00000 0.02284 0.02233 -2.37519 D32 -0.13768 -0.00053 0.00000 -0.02297 -0.02283 -0.16052 D33 -0.42180 -0.00099 0.00000 -0.03357 -0.03368 -0.45549 D34 0.02470 -0.00049 0.00000 -0.00779 -0.00777 0.01693 D35 -0.41039 -0.00073 0.00000 -0.01764 -0.01732 -0.42770 D36 0.20665 -0.00167 0.00000 -0.01989 -0.02058 0.18607 D37 -1.80203 0.00085 0.00000 0.00280 0.00290 -1.79912 D38 2.02925 -0.00032 0.00000 0.00772 0.00756 2.03681 D39 -0.19001 0.00067 0.00000 0.01721 0.01795 -0.17206 D40 -0.62510 0.00043 0.00000 0.00735 0.00840 -0.61670 D41 -0.00806 -0.00051 0.00000 0.00510 0.00514 -0.00292 D42 -2.01674 0.00201 0.00000 0.02779 0.02862 -1.98812 D43 1.81454 0.00084 0.00000 0.03271 0.03328 1.84782 D44 0.49607 -0.00002 0.00000 -0.01154 -0.01188 0.48420 D45 0.06099 -0.00026 0.00000 -0.02140 -0.02143 0.03956 D46 0.67802 -0.00120 0.00000 -0.02365 -0.02469 0.65334 D47 -1.33065 0.00133 0.00000 -0.00096 -0.00121 -1.33186 D48 2.50063 0.00015 0.00000 0.00396 0.00345 2.50408 D49 1.97254 -0.00163 0.00000 -0.02368 -0.02371 1.94883 D50 1.53746 -0.00186 0.00000 -0.03353 -0.03326 1.50420 D51 2.15449 -0.00280 0.00000 -0.03578 -0.03652 2.11797 D52 0.14582 -0.00028 0.00000 -0.01309 -0.01304 0.13278 D53 -2.30609 -0.00145 0.00000 -0.00817 -0.00838 -2.31447 D54 -1.92900 -0.00060 0.00000 -0.00279 -0.00262 -1.93162 D55 -2.36408 -0.00084 0.00000 -0.01264 -0.01217 -2.37625 D56 -1.74705 -0.00178 0.00000 -0.01490 -0.01543 -1.76248 D57 2.52747 0.00075 0.00000 0.00780 0.00805 2.53552 D58 0.07556 -0.00043 0.00000 0.01272 0.01271 0.08826 D59 2.88072 -0.00079 0.00000 -0.01303 -0.01297 2.86775 D60 2.66678 -0.00164 0.00000 -0.02889 -0.02857 2.63821 D61 2.62193 -0.00045 0.00000 0.00498 0.00525 2.62718 D62 -1.27030 -0.00052 0.00000 -0.01865 -0.01917 -1.28947 D63 1.10375 0.00132 0.00000 0.00725 0.00712 1.11086 D64 1.02016 0.00016 0.00000 0.00131 0.00111 1.02126 D65 1.32039 -0.00024 0.00000 -0.00069 -0.00092 1.31947 D66 1.16756 0.00103 0.00000 0.02002 0.01995 1.18752 D67 -1.06021 -0.00004 0.00000 -0.00701 -0.00688 -1.06709 D68 2.73623 -0.00077 0.00000 -0.00155 -0.00161 2.73462 D69 3.05112 0.00033 0.00000 -0.00047 -0.00047 3.05065 D70 -1.16355 0.00038 0.00000 0.00077 0.00077 -1.16278 D71 0.96132 0.00028 0.00000 -0.00072 -0.00072 0.96059 D72 2.94944 0.00025 0.00000 -0.00642 -0.00657 2.94286 D73 -1.26604 0.00000 0.00000 -0.01681 -0.01684 -1.28288 D74 0.85137 -0.00010 0.00000 -0.01145 -0.01159 0.83977 D75 0.62087 0.00018 0.00000 0.02121 0.02063 0.64149 D76 2.63591 0.00035 0.00000 0.01498 0.01477 2.65068 D77 -1.50953 0.00039 0.00000 0.02060 0.02034 -1.48919 Item Value Threshold Converged? Maximum Force 0.008884 0.000450 NO RMS Force 0.002449 0.000300 NO Maximum Displacement 0.186752 0.001800 NO RMS Displacement 0.038210 0.001200 NO Predicted change in Energy=-1.130763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302406 1.489754 0.223119 2 1 0 -2.369020 1.368277 0.144644 3 6 0 -0.545266 0.370119 -0.039821 4 1 0 -1.106293 -0.524003 -0.260053 5 6 0 -0.834773 2.775469 0.481125 6 1 0 -1.564194 3.566287 0.363082 7 1 0 -0.147150 2.939885 1.301192 8 6 0 0.836024 0.273083 -0.198229 9 1 0 1.509173 0.531850 0.606687 10 1 0 1.153527 -0.625608 -0.717792 11 6 0 0.737774 3.264883 -1.063212 12 6 0 1.550097 2.194653 -1.417069 13 1 0 1.256381 4.033049 -0.497757 14 1 0 2.538152 2.189270 -0.990471 15 8 0 -0.170530 3.776303 -2.024450 16 8 0 1.576227 1.676188 -2.709173 17 6 0 0.479294 4.548144 -3.069900 18 1 0 -0.290277 4.801617 -3.782806 19 1 0 0.904493 5.457666 -2.660320 20 1 0 1.253535 3.967122 -3.546352 21 6 0 0.372327 1.117908 -3.287162 22 1 0 0.592823 0.979593 -4.334414 23 1 0 0.171319 0.164592 -2.827201 24 1 0 -0.464094 1.780742 -3.150669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076373 0.000000 3 C 1.376947 2.087205 0.000000 4 H 2.080177 2.310624 1.078290 0.000000 5 C 1.392232 2.108867 2.478086 3.392578 0.000000 6 H 2.097644 2.350895 3.378763 4.162745 1.082304 7 H 2.144700 2.957069 2.925835 3.918669 1.082760 8 C 2.496138 3.404308 1.393725 2.100420 3.084643 9 H 2.994943 3.994180 2.159826 2.950717 3.247103 10 H 3.375156 4.138563 2.082550 2.307951 4.118017 11 C 2.994673 3.835127 3.327638 4.289674 2.257744 12 C 3.365097 4.298991 3.101013 3.973184 3.102918 13 H 3.679050 4.545022 4.107639 5.138625 2.629191 14 H 4.088033 5.103219 3.704121 4.601885 3.726372 15 O 3.400150 3.916238 3.959958 4.741454 2.778632 16 O 4.113348 4.878940 3.651300 4.246757 4.147209 17 C 4.834478 5.343944 5.261843 6.011323 4.180780 18 H 5.295307 5.615502 5.806300 6.437227 4.752142 19 H 5.378564 5.941954 5.903554 6.751660 4.481953 20 H 5.184505 5.787948 5.335716 6.044729 4.690590 21 C 3.907055 4.399428 3.456355 3.747743 4.290057 22 H 4.962184 5.383823 4.484444 4.663498 5.334100 23 H 3.637633 4.090726 2.885346 2.949017 4.332888 24 H 3.488537 3.828571 3.416698 3.752323 3.783756 6 7 8 9 10 6 H 0.000000 7 H 1.811199 0.000000 8 C 4.113552 3.213523 0.000000 9 H 4.325822 3.004060 1.080731 0.000000 10 H 5.111387 4.298930 1.085541 1.794558 0.000000 11 C 2.724741 2.545412 3.115882 3.294403 3.927860 12 C 3.840460 3.290132 2.384933 2.619576 2.932598 13 H 2.985726 2.530045 3.795230 3.679959 4.664985 14 H 4.534041 3.609154 2.682659 2.521260 3.148822 15 O 2.772493 3.429292 4.076860 4.502307 4.778839 16 O 4.782622 4.544226 2.970092 3.508410 3.072872 17 C 4.114031 4.699508 5.162354 5.541531 5.723174 18 H 4.509689 5.416047 5.884332 6.382521 6.397941 19 H 4.337360 4.810276 5.739903 5.941603 6.390748 20 H 4.835694 5.149351 5.003016 5.395755 5.394805 21 C 4.803016 4.964116 3.235777 4.098530 3.201841 22 H 5.780154 6.012517 4.203134 5.045261 3.996376 23 H 4.976087 4.984707 2.713871 3.703555 2.457388 24 H 4.092046 4.611196 3.560934 4.423940 3.784985 11 12 13 14 15 11 C 0.000000 12 C 1.389416 0.000000 13 H 1.085713 2.076320 0.000000 14 H 2.098475 1.076228 2.298962 0.000000 15 O 1.417937 2.414764 2.105418 3.305260 0.000000 16 O 2.436421 1.392488 3.247685 2.035311 2.816112 17 C 2.395906 3.068777 2.735892 3.758618 1.452919 18 H 3.288560 3.972398 3.711387 4.756206 2.038975 19 H 2.717876 3.551019 2.613434 4.017419 2.094514 20 H 2.631564 2.786295 3.049308 3.368015 2.092977 21 C 3.112717 2.458408 4.130421 3.333677 2.992691 22 H 3.993035 3.302067 4.948115 4.053342 3.706781 23 H 3.611694 2.830309 4.644204 3.615908 3.715605 24 H 2.829246 2.689546 3.882121 3.721133 2.310154 16 17 18 19 20 16 O 0.000000 17 C 3.095403 0.000000 18 H 3.795370 1.079223 0.000000 19 H 3.840988 1.084334 1.765744 0.000000 20 H 2.460361 1.078908 1.770776 1.768786 0.000000 21 C 1.447453 3.438774 3.775502 4.416971 2.993614 22 H 2.023299 3.787670 3.961313 4.790915 3.159575 23 H 2.067031 4.401054 4.756916 5.346216 4.018407 24 H 2.090158 2.924896 3.091196 3.953889 2.808392 21 22 23 24 21 C 0.000000 22 H 1.079114 0.000000 23 H 1.077395 1.764535 0.000000 24 H 1.075909 1.777686 1.766444 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 2.007849 1.047200 0.698243 2 1 0 2.305495 1.409995 1.666936 3 6 0 2.363985 -0.249604 0.402525 4 1 0 2.939844 -0.753733 1.162096 5 6 0 1.225119 1.898389 -0.077077 6 1 0 0.808290 2.749392 0.445829 7 1 0 1.521644 2.118679 -1.094875 8 6 0 1.961630 -1.036762 -0.674955 9 1 0 2.189074 -0.748889 -1.691507 10 1 0 2.103335 -2.101019 -0.514719 11 6 0 -0.593663 0.744522 -0.753855 12 6 0 -0.348562 -0.588016 -1.061665 13 1 0 -0.831276 1.352229 -1.621614 14 1 0 -0.296051 -0.829776 -2.109072 15 8 0 -1.378143 1.045596 0.388287 16 8 0 -0.929485 -1.634654 -0.350259 17 6 0 -2.792849 0.775858 0.196390 18 1 0 -3.267322 0.951794 1.149618 19 1 0 -3.209909 1.450075 -0.543389 20 1 0 -2.946589 -0.245685 -0.114828 21 6 0 -0.663182 -1.780551 1.064986 22 1 0 -1.370512 -2.515571 1.417004 23 1 0 0.341151 -2.147381 1.197389 24 1 0 -0.788118 -0.843857 1.579356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6905551 1.0901348 0.8262408 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 561.5254694440 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.048022227 A.U. after 13 cycles Convg = 0.9890D-08 -V/T = 2.0032 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 0.000305673 -0.000885959 0.007914341 2 1 0.000834277 0.002147087 -0.010332402 3 6 -0.000526828 -0.001640117 0.002371004 4 1 -0.000966176 0.003829452 -0.012364850 5 6 0.012118834 0.003052264 0.003115815 6 1 0.007228007 -0.000562279 0.000179647 7 1 0.006038343 -0.000913334 -0.012907756 8 6 0.006080805 0.000731352 0.008767773 9 1 -0.001457267 0.014133179 -0.009091985 10 1 0.003492868 0.006020301 0.002950003 11 6 -0.011256392 0.002611763 0.009951390 12 6 -0.002841285 -0.013646918 0.003311487 13 1 -0.011328514 -0.005259997 0.005464642 14 1 -0.005712171 -0.007283814 0.001708974 15 8 0.000265062 -0.001419578 -0.001360537 16 8 -0.001295870 0.000331635 -0.001129342 17 6 -0.000135083 0.000367293 0.000505780 18 1 -0.000039177 0.000203500 0.000124682 19 1 0.000166502 0.000020774 0.000039041 20 1 -0.000091172 -0.000395488 0.000016089 21 6 0.001646293 -0.000250138 0.000927066 22 1 -0.000372819 0.000494026 -0.000164985 23 1 -0.002166886 -0.001309660 -0.000075963 24 1 0.000012977 -0.000375344 0.000080083 ------------------------------------------------------------------- Cartesian Forces: Max 0.014133179 RMS 0.005219735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008564145 RMS 0.002191332 Search for a saddle point. Step number 26 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04820 -0.00106 0.00041 0.00075 0.00394 Eigenvalues --- 0.00568 0.00722 0.00869 0.00993 0.01281 Eigenvalues --- 0.01541 0.01621 0.01960 0.02367 0.02811 Eigenvalues --- 0.02942 0.03440 0.04190 0.04582 0.05041 Eigenvalues --- 0.06207 0.06316 0.06903 0.07221 0.08209 Eigenvalues --- 0.08675 0.09241 0.10145 0.10393 0.10699 Eigenvalues --- 0.11186 0.11594 0.12100 0.13692 0.13843 Eigenvalues --- 0.14542 0.14758 0.15936 0.16069 0.17545 Eigenvalues --- 0.21569 0.22188 0.27364 0.28371 0.29123 Eigenvalues --- 0.29388 0.30151 0.30815 0.32025 0.33715 Eigenvalues --- 0.35226 0.36068 0.37813 0.37999 0.39422 Eigenvalues --- 0.39715 0.40020 0.40308 0.40519 0.41343 Eigenvalues --- 0.43243 0.44376 0.45228 0.50587 0.82167 Eigenvalues --- 2.41385 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 D6 1 0.38645 0.33265 0.28775 0.27515 0.23907 R9 R15 D10 D18 D42 1 0.21894 0.17452 0.17021 -0.16476 0.14915 RFO step: Lambda0=1.970336717D-04 Lambda=-2.47813508D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.03092368 RMS(Int)= 0.00066419 Iteration 2 RMS(Cart)= 0.00072934 RMS(Int)= 0.00024454 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00024454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03405 -0.00032 0.00000 -0.00010 -0.00010 2.03395 R2 2.60205 -0.00223 0.00000 0.00086 0.00086 2.60291 R3 2.63094 -0.00143 0.00000 -0.01156 -0.01160 2.61934 R4 2.03767 -0.00015 0.00000 -0.00141 -0.00141 2.03626 R5 2.63376 -0.00173 0.00000 -0.00890 -0.00885 2.62491 R6 2.04526 -0.00101 0.00000 -0.00459 -0.00460 2.04066 R7 2.04612 -0.00255 0.00000 -0.00918 -0.00915 2.03697 R8 4.26652 -0.00640 0.00000 0.03792 0.03784 4.30435 R9 4.96845 -0.00856 0.00000 0.00693 0.00688 4.97533 R10 5.14901 -0.00702 0.00000 0.03785 0.03809 5.18711 R11 4.81013 -0.00782 0.00000 0.00851 0.00828 4.81841 R12 2.04229 -0.00177 0.00000 -0.00224 -0.00206 2.04023 R13 2.05137 -0.00133 0.00000 -0.00387 -0.00376 2.04761 R14 4.50687 -0.00435 0.00000 -0.11447 -0.11502 4.39185 R15 5.06949 -0.00574 0.00000 -0.12877 -0.12862 4.94087 R16 5.12847 -0.00005 0.00000 0.04764 0.04768 5.17615 R17 4.95028 -0.00737 0.00000 -0.13649 -0.13633 4.81396 R18 5.54181 -0.00562 0.00000 -0.14067 -0.14078 5.40103 R19 2.62562 -0.00039 0.00000 -0.00306 -0.00307 2.62255 R20 2.05170 -0.00087 0.00000 -0.00605 -0.00608 2.04562 R21 2.67951 -0.00009 0.00000 -0.00235 -0.00235 2.67716 R22 2.03378 -0.00110 0.00000 -0.00075 -0.00060 2.03317 R23 2.63142 0.00064 0.00000 0.00268 0.00281 2.63423 R24 2.74562 -0.00043 0.00000 -0.00059 -0.00059 2.74503 R25 2.73529 -0.00027 0.00000 -0.00257 -0.00259 2.73270 R26 2.03944 -0.00001 0.00000 -0.00005 -0.00005 2.03939 R27 2.04909 0.00010 0.00000 -0.00001 -0.00001 2.04908 R28 2.03884 0.00014 0.00000 0.00022 0.00022 2.03907 R29 2.03923 0.00002 0.00000 0.00027 0.00027 2.03950 R30 2.03598 0.00008 0.00000 0.00103 0.00135 2.03733 R31 2.03317 -0.00023 0.00000 0.00038 0.00038 2.03356 A1 2.02550 0.00016 0.00000 -0.00009 -0.00006 2.02544 A2 2.03821 -0.00023 0.00000 0.00095 0.00110 2.03931 A3 2.21631 0.00000 0.00000 -0.00253 -0.00295 2.21337 A4 2.01214 0.00053 0.00000 0.00870 0.00889 2.02104 A5 2.24373 -0.00102 0.00000 -0.01597 -0.01629 2.22744 A6 2.02051 0.00040 0.00000 0.00684 0.00694 2.02745 A7 2.01329 0.00069 0.00000 0.01210 0.01206 2.02535 A8 2.08736 0.00011 0.00000 0.00710 0.00671 2.09407 A9 1.88323 -0.00133 0.00000 -0.03032 -0.03036 1.85287 A10 2.26513 -0.00028 0.00000 -0.02688 -0.02704 2.23809 A11 1.98194 0.00060 0.00000 0.00668 0.00629 1.98823 A12 1.71725 -0.00133 0.00000 -0.00459 -0.00461 1.71264 A13 1.27055 -0.00033 0.00000 -0.00467 -0.00459 1.26596 A14 2.11295 0.00105 0.00000 0.00437 0.00480 2.11776 A15 1.98440 0.00107 0.00000 0.00970 0.00934 1.99374 A16 1.87416 -0.00142 0.00000 0.00250 0.00203 1.87618 A17 2.23023 -0.00065 0.00000 0.01944 0.01917 2.24939 A18 1.44057 -0.00244 0.00000 -0.02458 -0.02474 1.41583 A19 1.95252 0.00019 0.00000 0.00865 0.00829 1.96081 A20 1.21719 -0.00123 0.00000 -0.01859 -0.01833 1.19886 A21 2.65433 0.00028 0.00000 0.01481 0.01432 2.66865 A22 1.83839 -0.00139 0.00000 -0.03441 -0.03427 1.80413 A23 1.13172 0.00062 0.00000 -0.00830 -0.00777 1.12395 A24 1.17068 0.00083 0.00000 0.02074 0.02053 1.19121 A25 1.46850 0.00087 0.00000 0.02472 0.02462 1.49311 A26 1.99813 -0.00026 0.00000 -0.01620 -0.01656 1.98158 A27 1.66666 0.00012 0.00000 0.00386 0.00408 1.67074 A28 0.69847 0.00058 0.00000 -0.00481 -0.00492 0.69355 A29 2.36379 0.00049 0.00000 -0.01507 -0.01566 2.34813 A30 1.62348 -0.00212 0.00000 -0.01964 -0.01978 1.60370 A31 1.34260 0.00026 0.00000 0.01267 0.01297 1.35557 A32 1.91929 -0.00140 0.00000 -0.02681 -0.02705 1.89223 A33 1.34141 -0.00075 0.00000 -0.00536 -0.00520 1.33621 A34 2.04099 0.00086 0.00000 0.00811 0.00811 2.04909 A35 1.98052 0.00070 0.00000 0.00639 0.00632 1.98684 A36 2.07109 0.00023 0.00000 0.00734 0.00749 2.07859 A37 1.98653 0.00003 0.00000 0.00513 0.00474 1.99127 A38 1.89169 -0.00023 0.00000 0.01128 0.01110 1.90279 A39 1.75162 0.00008 0.00000 0.00376 0.00360 1.75523 A40 0.64886 0.00030 0.00000 0.01895 0.01946 0.66832 A41 1.85777 -0.00131 0.00000 -0.00798 -0.00840 1.84937 A42 1.27128 -0.00050 0.00000 -0.01547 -0.01524 1.25604 A43 2.07238 0.00085 0.00000 0.02186 0.02185 2.09423 A44 2.21552 0.00043 0.00000 0.02767 0.02756 2.24308 A45 1.59562 -0.00149 0.00000 -0.02597 -0.02580 1.56982 A46 1.43612 0.00030 0.00000 -0.00081 -0.00101 1.43511 A47 2.02601 -0.00028 0.00000 -0.00232 -0.00244 2.02357 A48 2.13422 0.00060 0.00000 -0.00109 -0.00095 2.13328 A49 1.92700 0.00016 0.00000 0.00072 0.00078 1.92778 A50 1.97458 -0.00082 0.00000 0.00412 0.00412 1.97870 A51 2.09270 0.00029 0.00000 0.00114 0.00076 2.09345 A52 1.85580 0.00008 0.00000 -0.00003 -0.00003 1.85577 A53 1.92749 0.00013 0.00000 -0.00032 -0.00032 1.92718 A54 1.93118 -0.00052 0.00000 0.00139 0.00139 1.93257 A55 1.90936 -0.00002 0.00000 0.00043 0.00043 1.90979 A56 1.92462 0.00017 0.00000 0.00049 0.00049 1.92510 A57 1.91465 0.00016 0.00000 -0.00189 -0.00189 1.91276 A58 1.84109 -0.00009 0.00000 -0.00105 -0.00081 1.84027 A59 1.90284 0.00012 0.00000 0.01426 0.01407 1.91691 A60 1.93727 0.00028 0.00000 0.00071 0.00055 1.93782 A61 1.91667 0.00019 0.00000 -0.00215 -0.00234 1.91433 A62 1.94006 -0.00025 0.00000 -0.00550 -0.00553 1.93453 A63 1.92401 -0.00022 0.00000 -0.00564 -0.00542 1.91860 A64 1.90974 -0.00131 0.00000 -0.06359 -0.06340 1.84634 D1 -0.04007 0.00001 0.00000 -0.00852 -0.00892 -0.04898 D2 2.96985 -0.00087 0.00000 -0.01181 -0.01246 2.95739 D3 -3.09288 0.00105 0.00000 0.01480 0.01447 -3.07841 D4 -0.08296 0.00017 0.00000 0.01151 0.01093 -0.07204 D5 -0.22587 0.00335 0.00000 0.03388 0.03360 -0.19228 D6 2.23601 0.00565 0.00000 0.07466 0.07461 2.31062 D7 -2.23893 0.00425 0.00000 0.04313 0.04284 -2.19609 D8 -2.44602 0.00512 0.00000 0.05806 0.05766 -2.38836 D9 2.82638 0.00233 0.00000 0.01037 0.00999 2.83637 D10 -0.99492 0.00463 0.00000 0.05114 0.05101 -0.94392 D11 0.81332 0.00322 0.00000 0.01962 0.01924 0.83256 D12 0.60623 0.00409 0.00000 0.03455 0.03406 0.64029 D13 1.07949 -0.00544 0.00000 -0.07361 -0.07355 1.00594 D14 -2.80084 -0.00227 0.00000 -0.03933 -0.03884 -2.83969 D15 -0.68252 -0.00314 0.00000 -0.05624 -0.05622 -0.73874 D16 -0.44676 -0.00415 0.00000 -0.06215 -0.06249 -0.50924 D17 -1.78359 -0.00346 0.00000 -0.06785 -0.06759 -1.85118 D18 -2.19431 -0.00631 0.00000 -0.07681 -0.07698 -2.27129 D19 0.20855 -0.00314 0.00000 -0.04252 -0.04228 0.16627 D20 2.32687 -0.00402 0.00000 -0.05943 -0.05966 2.26721 D21 2.56263 -0.00502 0.00000 -0.06534 -0.06592 2.49671 D22 1.22580 -0.00433 0.00000 -0.07104 -0.07103 1.15477 D23 -0.64975 -0.00232 0.00000 -0.02697 -0.02724 -0.67699 D24 1.53159 -0.00209 0.00000 -0.02294 -0.02309 1.50850 D25 0.58259 0.00290 0.00000 0.03910 0.03899 0.62158 D26 -1.67351 0.00227 0.00000 0.03247 0.03223 -1.64129 D27 1.86946 0.00115 0.00000 0.01822 0.01823 1.88769 D28 -0.38664 0.00052 0.00000 0.01158 0.01146 -0.37519 D29 1.80279 -0.00112 0.00000 -0.01466 -0.01512 1.78767 D30 -0.81174 0.00285 0.00000 0.01182 0.01199 -0.79975 D31 -2.37519 0.00141 0.00000 0.01573 0.01558 -2.35961 D32 -0.16052 -0.00050 0.00000 -0.02350 -0.02319 -0.18370 D33 -0.45549 -0.00081 0.00000 -0.03445 -0.03443 -0.48992 D34 0.01693 -0.00013 0.00000 0.00088 0.00108 0.01800 D35 -0.42770 -0.00023 0.00000 -0.01041 -0.01011 -0.43781 D36 0.18607 -0.00122 0.00000 -0.00690 -0.00704 0.17903 D37 -1.79912 0.00097 0.00000 0.01106 0.01124 -1.78788 D38 2.03681 0.00018 0.00000 0.01498 0.01500 2.05181 D39 -0.17206 0.00080 0.00000 0.02042 0.02049 -0.15157 D40 -0.61670 0.00070 0.00000 0.00913 0.00931 -0.60739 D41 -0.00292 -0.00030 0.00000 0.01264 0.01238 0.00945 D42 -1.98812 0.00190 0.00000 0.03061 0.03066 -1.95746 D43 1.84782 0.00111 0.00000 0.03453 0.03442 1.88224 D44 0.48420 -0.00030 0.00000 -0.00834 -0.00814 0.47606 D45 0.03956 -0.00040 0.00000 -0.01963 -0.01932 0.02024 D46 0.65334 -0.00140 0.00000 -0.01612 -0.01625 0.63708 D47 -1.33186 0.00080 0.00000 0.00185 0.00203 -1.32983 D48 2.50408 0.00001 0.00000 0.00576 0.00579 2.50987 D49 1.94883 -0.00149 0.00000 -0.02307 -0.02298 1.92585 D50 1.50420 -0.00159 0.00000 -0.03436 -0.03416 1.47004 D51 2.11797 -0.00258 0.00000 -0.03085 -0.03109 2.08688 D52 0.13278 -0.00039 0.00000 -0.01288 -0.01281 0.11997 D53 -2.31447 -0.00118 0.00000 -0.00897 -0.00905 -2.32352 D54 -1.93162 -0.00025 0.00000 0.00297 0.00313 -1.92849 D55 -2.37625 -0.00035 0.00000 -0.00833 -0.00805 -2.38430 D56 -1.76248 -0.00135 0.00000 -0.00481 -0.00498 -1.76746 D57 2.53552 0.00085 0.00000 0.01315 0.01330 2.54881 D58 0.08826 0.00006 0.00000 0.01707 0.01706 0.10532 D59 2.86775 -0.00033 0.00000 0.00318 0.00323 2.87098 D60 2.63821 -0.00122 0.00000 -0.00162 -0.00149 2.63673 D61 2.62718 0.00053 0.00000 0.01541 0.01544 2.64262 D62 -1.28947 -0.00046 0.00000 -0.01065 -0.01084 -1.30031 D63 1.11086 0.00105 0.00000 0.01598 0.01596 1.12683 D64 1.02126 -0.00029 0.00000 0.00256 0.00216 1.02342 D65 1.31947 -0.00072 0.00000 0.00148 0.00111 1.32058 D66 1.18752 0.00055 0.00000 0.01836 0.01803 1.20555 D67 -1.06709 -0.00039 0.00000 -0.01475 -0.01494 -1.08203 D68 2.73462 -0.00097 0.00000 -0.01001 -0.01027 2.72435 D69 3.05065 0.00032 0.00000 -0.01510 -0.01510 3.03554 D70 -1.16278 0.00041 0.00000 -0.01477 -0.01477 -1.17755 D71 0.96059 0.00036 0.00000 -0.01644 -0.01644 0.94415 D72 2.94286 -0.00062 0.00000 -0.04841 -0.04873 2.89413 D73 -1.28288 -0.00039 0.00000 -0.04442 -0.04487 -1.32776 D74 0.83977 -0.00042 0.00000 -0.04154 -0.04189 0.79788 D75 0.64149 0.00039 0.00000 0.02930 0.02884 0.67033 D76 2.65068 0.00045 0.00000 0.03484 0.03448 2.68515 D77 -1.48919 0.00011 0.00000 0.02273 0.02244 -1.46675 Item Value Threshold Converged? Maximum Force 0.008564 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.172132 0.001800 NO RMS Displacement 0.031107 0.001200 NO Predicted change in Energy=-7.913070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300915 1.502027 0.206234 2 1 0 -2.364735 1.392650 0.084623 3 6 0 -0.541836 0.388665 -0.079174 4 1 0 -1.092136 -0.496942 -0.351142 5 6 0 -0.832884 2.770734 0.510517 6 1 0 -1.548151 3.574555 0.418947 7 1 0 -0.123983 2.905674 1.311240 8 6 0 0.839768 0.312824 -0.201063 9 1 0 1.491862 0.610018 0.606450 10 1 0 1.193198 -0.575998 -0.710145 11 6 0 0.742171 3.259205 -1.060731 12 6 0 1.538502 2.175317 -1.402801 13 1 0 1.259272 4.018593 -0.488247 14 1 0 2.523342 2.159613 -0.969876 15 8 0 -0.167167 3.774879 -2.016870 16 8 0 1.565619 1.650946 -2.694105 17 6 0 0.476725 4.540471 -3.070120 18 1 0 -0.295220 4.782879 -3.784267 19 1 0 0.897436 5.455927 -2.669237 20 1 0 1.254928 3.961015 -3.542276 21 6 0 0.362872 1.094189 -3.272532 22 1 0 0.569185 0.998274 -4.327535 23 1 0 0.170483 0.121075 -2.850209 24 1 0 -0.481193 1.740253 -3.104686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076320 0.000000 3 C 1.377401 2.087528 0.000000 4 H 2.085697 2.319473 1.077542 0.000000 5 C 1.386095 2.104061 2.471173 3.389303 0.000000 6 H 2.098033 2.353570 3.377971 4.168701 1.079870 7 H 2.139260 2.968974 2.905716 3.908789 1.077918 8 C 2.482462 3.393594 1.389043 2.100119 3.057030 9 H 2.958962 3.969654 2.157546 2.969746 3.175270 10 H 3.373209 4.143201 2.083037 2.314710 4.098248 11 C 2.977763 3.801148 3.294256 4.239910 2.277766 12 C 3.332358 4.249736 3.044983 3.894510 3.104638 13 H 3.656497 4.511893 4.072801 5.092933 2.632831 14 H 4.054701 5.059002 3.650332 4.528995 3.718774 15 O 3.375416 3.862719 3.919373 4.677464 2.799852 16 O 4.080584 4.820345 3.587838 4.143254 4.156482 17 C 4.809017 5.285365 5.217348 5.935461 4.203333 18 H 5.263033 5.544805 5.753056 6.348065 4.773153 19 H 5.360449 5.893702 5.870015 6.690935 4.507228 20 H 5.160454 5.731741 5.289908 5.963676 4.711779 21 C 3.877671 4.335829 3.393199 3.630877 4.307215 22 H 4.930122 5.313244 4.433347 4.561509 5.339865 23 H 3.662497 4.081356 2.873610 2.867313 4.395670 24 H 3.419195 3.720249 3.314241 3.600041 3.775616 6 7 8 9 10 6 H 0.000000 7 H 1.808824 0.000000 8 C 4.089676 3.152577 0.000000 9 H 4.250331 2.894429 1.079642 0.000000 10 H 5.100679 4.235918 1.083551 1.797014 0.000000 11 C 2.744898 2.549794 3.070783 3.218652 3.877514 12 C 3.847604 3.265471 2.324066 2.547436 2.858101 13 H 2.983587 2.527872 3.740478 3.587596 4.600421 14 H 4.528570 3.573293 2.614598 2.439262 3.052919 15 O 2.807214 3.440015 4.036942 4.432892 4.742179 16 O 4.804885 4.524587 2.921076 3.461594 3.005674 17 C 4.148097 4.714842 5.122137 5.476872 5.679883 18 H 4.549384 5.432994 5.840286 6.315444 6.354777 19 H 4.365471 4.836454 5.704973 5.879311 6.348987 20 H 4.868048 5.154780 4.964409 5.338281 5.348763 21 C 4.840583 4.952724 3.204978 4.068850 3.169352 22 H 5.800812 5.992866 4.191757 5.034510 3.994151 23 H 5.056442 5.015811 2.739103 3.732774 2.472191 24 H 4.113278 4.581071 3.494785 4.352346 3.728597 11 12 13 14 15 11 C 0.000000 12 C 1.387793 0.000000 13 H 1.082498 2.076546 0.000000 14 H 2.095215 1.075909 2.299053 0.000000 15 O 1.416693 2.417641 2.104949 3.308190 0.000000 16 O 2.435667 1.393975 3.250447 2.036895 2.823524 17 C 2.397864 3.082414 2.747872 3.777320 1.452606 18 H 3.288680 3.979108 3.723483 4.769341 2.038665 19 H 2.727084 3.574525 2.636962 4.049331 2.094012 20 H 2.629358 2.801157 3.054574 3.386910 2.093768 21 C 3.118209 2.459032 4.136171 3.332414 3.007279 22 H 3.976650 3.298344 4.933424 4.054789 3.686587 23 H 3.657447 2.861184 4.685613 3.636926 3.762811 24 H 2.825171 2.676726 3.881469 3.709516 2.328446 16 17 18 19 20 16 O 0.000000 17 C 3.110696 0.000000 18 H 3.802655 1.079198 0.000000 19 H 3.863285 1.084327 1.765988 0.000000 20 H 2.480392 1.079027 1.771152 1.767699 0.000000 21 C 1.446083 3.454098 3.781718 4.435593 3.014502 22 H 2.021622 3.759893 3.919894 4.767428 3.140814 23 H 2.076361 4.435448 4.777213 5.387194 4.049706 24 H 2.089496 2.959733 3.123138 3.987038 2.852611 21 22 23 24 21 C 0.000000 22 H 1.079257 0.000000 23 H 1.078110 1.763784 0.000000 24 H 1.076112 1.774595 1.763853 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.986066 1.034146 0.716092 2 1 0 2.243302 1.373107 1.704728 3 6 0 2.318268 -0.268910 0.417897 4 1 0 2.845706 -0.806487 1.188557 5 6 0 1.251710 1.905523 -0.073010 6 1 0 0.843014 2.769870 0.428978 7 1 0 1.551365 2.092682 -1.091384 8 6 0 1.927947 -1.011386 -0.689270 9 1 0 2.140679 -0.676444 -1.693355 10 1 0 2.057777 -2.081112 -0.575638 11 6 0 -0.588248 0.747713 -0.752901 12 6 0 -0.325167 -0.579586 -1.061175 13 1 0 -0.810846 1.361546 -1.616301 14 1 0 -0.258922 -0.815241 -2.108867 15 8 0 -1.373306 1.047468 0.387647 16 8 0 -0.906785 -1.634912 -0.360339 17 6 0 -2.788334 0.777964 0.200227 18 1 0 -3.257475 0.939428 1.158613 19 1 0 -3.210520 1.461823 -0.527688 20 1 0 -2.943519 -0.238796 -0.125988 21 6 0 -0.645791 -1.793588 1.053118 22 1 0 -1.385865 -2.495976 1.404883 23 1 0 0.341092 -2.202296 1.199197 24 1 0 -0.733765 -0.853809 1.569930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6865032 1.1062269 0.8362111 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 563.2312036647 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.055631173 A.U. after 13 cycles Convg = 0.6664D-08 -V/T = 2.0030 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 -0.004063679 -0.000534416 0.006086292 2 1 0.000986051 0.002181502 -0.009206465 3 6 0.000651771 -0.002524964 0.002940777 4 1 -0.000696276 0.004023037 -0.011083998 5 6 0.011529442 0.001613494 0.001311227 6 1 0.005716220 -0.000080624 0.000106213 7 1 0.007433987 -0.000110478 -0.010274187 8 6 0.006331424 0.000722631 0.009060833 9 1 -0.002217003 0.011638561 -0.007720604 10 1 0.003669938 0.005459356 0.002322198 11 6 -0.009111078 0.001949167 0.008004612 12 6 -0.002740696 -0.010804356 0.003311740 13 1 -0.010347051 -0.003678902 0.006032760 14 1 -0.005138918 -0.006447019 0.001031919 15 8 -0.000173134 -0.002524132 -0.000849609 16 8 -0.001292433 -0.000594569 -0.002002015 17 6 0.000443220 0.000446674 0.000750590 18 1 -0.000029119 0.000182341 0.000126960 19 1 0.000093616 0.000070546 0.000008191 20 1 -0.000235278 -0.000672163 -0.000032271 21 6 0.000199662 0.000427481 -0.000105308 22 1 -0.000342429 0.000176063 -0.000174741 23 1 -0.000750871 -0.001012827 0.000302760 24 1 0.000082636 0.000093596 0.000052126 ------------------------------------------------------------------- Cartesian Forces: Max 0.011638561 RMS 0.004610315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007580897 RMS 0.001980630 Search for a saddle point. Step number 27 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04815 0.00001 0.00070 0.00071 0.00413 Eigenvalues --- 0.00540 0.00714 0.00881 0.01119 0.01261 Eigenvalues --- 0.01566 0.01628 0.02000 0.02364 0.02809 Eigenvalues --- 0.02929 0.03416 0.04166 0.04563 0.05030 Eigenvalues --- 0.06182 0.06292 0.06863 0.07173 0.08123 Eigenvalues --- 0.08595 0.09160 0.10033 0.10348 0.10697 Eigenvalues --- 0.11185 0.11528 0.12092 0.13645 0.13836 Eigenvalues --- 0.14468 0.14726 0.15919 0.16018 0.17488 Eigenvalues --- 0.21557 0.22188 0.27233 0.28254 0.29006 Eigenvalues --- 0.29277 0.30093 0.30768 0.31985 0.33583 Eigenvalues --- 0.35182 0.35969 0.37802 0.37973 0.39421 Eigenvalues --- 0.39674 0.40017 0.40306 0.40518 0.41325 Eigenvalues --- 0.43200 0.44150 0.45177 0.50551 0.82006 Eigenvalues --- 2.40972 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 D6 1 -0.38575 -0.33446 -0.28772 -0.27530 -0.24040 R9 R15 D10 D18 D42 1 -0.21860 -0.17416 -0.17254 0.16521 -0.14776 RFO step: Lambda0=1.032298662D-04 Lambda=-2.20338067D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.04758180 RMS(Int)= 0.00122314 Iteration 2 RMS(Cart)= 0.00132752 RMS(Int)= 0.00055650 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00055650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03395 -0.00016 0.00000 -0.00205 -0.00205 2.03190 R2 2.60291 -0.00048 0.00000 0.00463 0.00461 2.60752 R3 2.61934 -0.00026 0.00000 -0.01228 -0.01219 2.60715 R4 2.03626 -0.00015 0.00000 -0.00106 -0.00106 2.03519 R5 2.62491 -0.00064 0.00000 -0.01626 -0.01640 2.60851 R6 2.04066 -0.00044 0.00000 -0.00143 -0.00140 2.03926 R7 2.03697 -0.00011 0.00000 0.00302 0.00380 2.04076 R8 4.30435 -0.00580 0.00000 -0.08843 -0.08894 4.21542 R9 4.97533 -0.00758 0.00000 -0.13315 -0.13314 4.84219 R10 5.18711 -0.00595 0.00000 -0.09958 -0.09888 5.08822 R11 4.81841 -0.00702 0.00000 -0.11912 -0.11969 4.69872 R12 2.04023 -0.00177 0.00000 -0.00716 -0.00646 2.03377 R13 2.04761 -0.00077 0.00000 -0.00300 -0.00252 2.04509 R14 4.39185 -0.00381 0.00000 -0.04118 -0.04202 4.34983 R15 4.94087 -0.00504 0.00000 -0.06509 -0.06526 4.87561 R16 5.17615 0.00021 0.00000 -0.00417 -0.00422 5.17193 R17 4.81396 -0.00589 0.00000 -0.07509 -0.07528 4.73868 R18 5.40103 -0.00510 0.00000 -0.08087 -0.08080 5.32023 R19 2.62255 -0.00125 0.00000 -0.01284 -0.01279 2.60976 R20 2.04562 0.00015 0.00000 0.00112 0.00155 2.04717 R21 2.67716 -0.00098 0.00000 -0.00136 -0.00136 2.67580 R22 2.03317 -0.00107 0.00000 -0.00447 -0.00417 2.02900 R23 2.63423 0.00189 0.00000 0.01109 0.01123 2.64546 R24 2.74503 -0.00048 0.00000 0.00003 0.00003 2.74506 R25 2.73270 -0.00030 0.00000 0.00048 0.00058 2.73328 R26 2.03939 -0.00002 0.00000 -0.00011 -0.00011 2.03928 R27 2.04908 0.00010 0.00000 0.00036 0.00036 2.04944 R28 2.03907 0.00021 0.00000 0.00068 0.00068 2.03975 R29 2.03950 0.00009 0.00000 0.00034 0.00034 2.03984 R30 2.03733 0.00025 0.00000 0.00132 0.00155 2.03889 R31 2.03356 0.00000 0.00000 0.00085 0.00085 2.03441 A1 2.02544 0.00100 0.00000 0.01341 0.01370 2.03914 A2 2.03931 0.00051 0.00000 0.01314 0.01340 2.05271 A3 2.21337 -0.00159 0.00000 -0.02768 -0.02840 2.18496 A4 2.02104 0.00009 0.00000 0.00871 0.00911 2.03014 A5 2.22744 -0.00047 0.00000 -0.02131 -0.02253 2.20491 A6 2.02745 0.00028 0.00000 0.01076 0.01139 2.03883 A7 2.02535 0.00031 0.00000 0.00775 0.00705 2.03240 A8 2.09407 0.00019 0.00000 0.00725 0.00802 2.10209 A9 1.85287 -0.00072 0.00000 -0.01215 -0.01325 1.83962 A10 2.23809 0.00054 0.00000 0.01152 0.01025 2.24834 A11 1.98823 0.00066 0.00000 0.01253 0.01198 2.00021 A12 1.71264 -0.00155 0.00000 -0.03619 -0.03590 1.67674 A13 1.26596 -0.00069 0.00000 -0.01608 -0.01548 1.25048 A14 2.11776 0.00067 0.00000 0.01690 0.01676 2.13452 A15 1.99374 0.00120 0.00000 0.02268 0.02156 2.01530 A16 1.87618 -0.00142 0.00000 -0.02492 -0.02555 1.85063 A17 2.24939 -0.00069 0.00000 -0.00775 -0.00885 2.24055 A18 1.41583 -0.00233 0.00000 -0.05200 -0.05239 1.36344 A19 1.96081 0.00011 0.00000 0.00625 0.00534 1.96615 A20 1.19886 -0.00060 0.00000 -0.01126 -0.01065 1.18821 A21 2.66865 0.00054 0.00000 0.01163 0.01032 2.67897 A22 1.80413 -0.00164 0.00000 -0.04538 -0.04500 1.75913 A23 1.12395 0.00075 0.00000 0.01046 0.01140 1.13535 A24 1.19121 0.00055 0.00000 0.00918 0.00937 1.20058 A25 1.49311 0.00055 0.00000 0.00936 0.00947 1.50258 A26 1.98158 0.00010 0.00000 -0.00707 -0.00755 1.97403 A27 1.67074 -0.00010 0.00000 0.00232 0.00243 1.67317 A28 0.69355 0.00097 0.00000 0.01869 0.01910 0.71265 A29 2.34813 0.00085 0.00000 0.01019 0.00905 2.35718 A30 1.60370 -0.00243 0.00000 -0.05165 -0.05149 1.55221 A31 1.35557 0.00024 0.00000 0.00772 0.00824 1.36380 A32 1.89223 -0.00127 0.00000 -0.03608 -0.03659 1.85564 A33 1.33621 -0.00098 0.00000 -0.02280 -0.02190 1.31432 A34 2.04909 0.00120 0.00000 0.02611 0.02610 2.07519 A35 1.98684 0.00099 0.00000 0.01620 0.01611 2.00295 A36 2.07859 -0.00029 0.00000 0.00639 0.00649 2.08508 A37 1.99127 0.00018 0.00000 -0.00018 -0.00056 1.99071 A38 1.90279 -0.00023 0.00000 -0.00648 -0.00727 1.89552 A39 1.75523 0.00013 0.00000 -0.00359 -0.00347 1.75176 A40 0.66832 0.00031 0.00000 0.01055 0.01070 0.67902 A41 1.84937 -0.00137 0.00000 -0.03035 -0.03100 1.81838 A42 1.25604 -0.00021 0.00000 -0.00690 -0.00627 1.24977 A43 2.09423 0.00089 0.00000 0.01416 0.01399 2.10822 A44 2.24308 0.00050 0.00000 0.01037 0.00907 2.25215 A45 1.56982 -0.00147 0.00000 -0.03305 -0.03304 1.53678 A46 1.43511 0.00031 0.00000 -0.00196 -0.00140 1.43371 A47 2.02357 -0.00023 0.00000 0.00003 0.00012 2.02369 A48 2.13328 0.00044 0.00000 0.01269 0.01313 2.14641 A49 1.92778 0.00020 0.00000 0.00176 0.00122 1.92899 A50 1.97870 -0.00203 0.00000 -0.00374 -0.00374 1.97496 A51 2.09345 0.00028 0.00000 0.00568 0.00545 2.09890 A52 1.85577 0.00004 0.00000 -0.00010 -0.00010 1.85567 A53 1.92718 0.00028 0.00000 0.00107 0.00107 1.92825 A54 1.93257 -0.00083 0.00000 -0.00085 -0.00085 1.93172 A55 1.90979 -0.00003 0.00000 -0.00090 -0.00090 1.90889 A56 1.92510 0.00013 0.00000 -0.00024 -0.00024 1.92486 A57 1.91276 0.00040 0.00000 0.00097 0.00097 1.91372 A58 1.84027 0.00021 0.00000 0.00121 0.00126 1.84154 A59 1.91691 -0.00087 0.00000 -0.00946 -0.00922 1.90769 A60 1.93782 0.00028 0.00000 0.00320 0.00302 1.94084 A61 1.91433 0.00019 0.00000 -0.00162 -0.00158 1.91275 A62 1.93453 -0.00019 0.00000 -0.00150 -0.00150 1.93303 A63 1.91860 0.00036 0.00000 0.00765 0.00749 1.92608 A64 1.84634 -0.00031 0.00000 -0.00962 -0.00993 1.83641 D1 -0.04898 0.00020 0.00000 0.00753 0.00790 -0.04108 D2 2.95739 -0.00073 0.00000 -0.00833 -0.00846 2.94894 D3 -3.07841 0.00105 0.00000 0.01898 0.02018 -3.05824 D4 -0.07204 0.00012 0.00000 0.00312 0.00382 -0.06822 D5 -0.19228 0.00313 0.00000 0.06362 0.06283 -0.12945 D6 2.31062 0.00524 0.00000 0.11248 0.11287 2.42349 D7 -2.19609 0.00370 0.00000 0.08038 0.07997 -2.11612 D8 -2.38836 0.00475 0.00000 0.10247 0.10355 -2.28481 D9 2.83637 0.00230 0.00000 0.05208 0.05046 2.88684 D10 -0.94392 0.00441 0.00000 0.10094 0.10050 -0.84341 D11 0.83256 0.00286 0.00000 0.06884 0.06761 0.90017 D12 0.64029 0.00392 0.00000 0.09093 0.09118 0.73147 D13 1.00594 -0.00457 0.00000 -0.09665 -0.09623 0.90971 D14 -2.83969 -0.00165 0.00000 -0.02795 -0.02603 -2.86571 D15 -0.73874 -0.00275 0.00000 -0.06374 -0.06257 -0.80131 D16 -0.50924 -0.00386 0.00000 -0.08955 -0.08901 -0.59825 D17 -1.85118 -0.00282 0.00000 -0.05976 -0.05957 -1.91075 D18 -2.27129 -0.00551 0.00000 -0.11271 -0.11283 -2.38412 D19 0.16627 -0.00259 0.00000 -0.04401 -0.04263 0.12364 D20 2.26721 -0.00369 0.00000 -0.07979 -0.07917 2.18804 D21 2.49671 -0.00480 0.00000 -0.10560 -0.10561 2.39110 D22 1.15477 -0.00377 0.00000 -0.07581 -0.07617 1.07860 D23 -0.67699 -0.00259 0.00000 -0.06170 -0.06144 -0.73842 D24 1.50850 -0.00295 0.00000 -0.05584 -0.05562 1.45288 D25 0.62158 0.00283 0.00000 0.06301 0.06294 0.68452 D26 -1.64129 0.00235 0.00000 0.05359 0.05334 -1.58795 D27 1.88769 0.00109 0.00000 0.01928 0.01933 1.90701 D28 -0.37519 0.00062 0.00000 0.00987 0.00973 -0.36546 D29 1.78767 -0.00135 0.00000 -0.02040 -0.02095 1.76672 D30 -0.79975 0.00275 0.00000 0.06538 0.06563 -0.73411 D31 -2.35961 0.00129 0.00000 0.03663 0.03577 -2.32384 D32 -0.18370 -0.00072 0.00000 -0.01514 -0.01493 -0.19864 D33 -0.48992 -0.00103 0.00000 -0.02207 -0.02205 -0.51196 D34 0.01800 -0.00032 0.00000 -0.00252 -0.00249 0.01551 D35 -0.43781 -0.00023 0.00000 -0.00266 -0.00219 -0.44000 D36 0.17903 -0.00144 0.00000 -0.02367 -0.02453 0.15449 D37 -1.78788 0.00065 0.00000 0.01830 0.01837 -1.76951 D38 2.05181 -0.00004 0.00000 -0.00426 -0.00452 2.04730 D39 -0.15157 0.00066 0.00000 0.02286 0.02362 -0.12795 D40 -0.60739 0.00075 0.00000 0.02273 0.02392 -0.58347 D41 0.00945 -0.00046 0.00000 0.00172 0.00157 0.01103 D42 -1.95746 0.00163 0.00000 0.04369 0.04448 -1.91298 D43 1.88224 0.00094 0.00000 0.02113 0.02159 1.90383 D44 0.47606 0.00001 0.00000 0.00100 0.00067 0.47673 D45 0.02024 0.00010 0.00000 0.00087 0.00097 0.02121 D46 0.63708 -0.00111 0.00000 -0.02015 -0.02137 0.61571 D47 -1.32983 0.00098 0.00000 0.02182 0.02153 -1.30829 D48 2.50987 0.00029 0.00000 -0.00073 -0.00135 2.50852 D49 1.92585 -0.00134 0.00000 -0.03477 -0.03500 1.89085 D50 1.47004 -0.00125 0.00000 -0.03490 -0.03470 1.43533 D51 2.08688 -0.00245 0.00000 -0.05591 -0.05705 2.02983 D52 0.11997 -0.00037 0.00000 -0.01394 -0.01414 0.10583 D53 -2.32352 -0.00105 0.00000 -0.03650 -0.03703 -2.36055 D54 -1.92849 -0.00006 0.00000 -0.00458 -0.00435 -1.93283 D55 -2.38430 0.00003 0.00000 -0.00471 -0.00405 -2.38835 D56 -1.76746 -0.00117 0.00000 -0.02572 -0.02639 -1.79385 D57 2.54881 0.00091 0.00000 0.01625 0.01652 2.56533 D58 0.10532 0.00022 0.00000 -0.00631 -0.00637 0.09895 D59 2.87098 -0.00018 0.00000 -0.01672 -0.01674 2.85424 D60 2.63673 -0.00132 0.00000 -0.03870 -0.03842 2.59830 D61 2.64262 0.00074 0.00000 -0.00085 -0.00044 2.64218 D62 -1.30031 -0.00026 0.00000 -0.02089 -0.02137 -1.32168 D63 1.12683 0.00133 0.00000 0.01569 0.01549 1.14231 D64 1.02342 -0.00002 0.00000 -0.00096 -0.00110 1.02232 D65 1.32058 -0.00067 0.00000 -0.01413 -0.01445 1.30613 D66 1.20555 0.00093 0.00000 0.01924 0.01904 1.22459 D67 -1.08203 -0.00008 0.00000 0.00314 0.00373 -1.07829 D68 2.72435 -0.00057 0.00000 -0.01743 -0.01737 2.70698 D69 3.03554 0.00030 0.00000 0.01630 0.01630 3.05184 D70 -1.17755 0.00044 0.00000 0.01575 0.01575 -1.16181 D71 0.94415 0.00058 0.00000 0.01712 0.01712 0.96127 D72 2.89413 -0.00011 0.00000 -0.00730 -0.00728 2.88685 D73 -1.32776 -0.00021 0.00000 -0.01332 -0.01307 -1.34083 D74 0.79788 -0.00016 0.00000 -0.00797 -0.00790 0.78999 D75 0.67033 0.00050 0.00000 0.01194 0.01162 0.68195 D76 2.68515 0.00037 0.00000 0.00710 0.00706 2.69222 D77 -1.46675 0.00049 0.00000 0.00915 0.00904 -1.45771 Item Value Threshold Converged? Maximum Force 0.007581 0.000450 NO RMS Force 0.001981 0.000300 NO Maximum Displacement 0.231807 0.001800 NO RMS Displacement 0.047830 0.001200 NO Predicted change in Energy=-1.174187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295913 1.529785 0.145224 2 1 0 -2.353179 1.461005 -0.038044 3 6 0 -0.541423 0.408265 -0.132080 4 1 0 -1.081974 -0.458494 -0.473279 5 6 0 -0.787550 2.761838 0.501637 6 1 0 -1.469880 3.596316 0.450688 7 1 0 -0.036843 2.841381 1.273876 8 6 0 0.836551 0.339964 -0.176031 9 1 0 1.455774 0.691401 0.631006 10 1 0 1.243747 -0.536824 -0.662471 11 6 0 0.735145 3.247179 -1.054604 12 6 0 1.525066 2.166850 -1.395397 13 1 0 1.234151 4.005599 -0.463534 14 1 0 2.505540 2.145297 -0.958314 15 8 0 -0.183727 3.763922 -1.999924 16 8 0 1.549180 1.616281 -2.682276 17 6 0 0.451473 4.550195 -3.043194 18 1 0 -0.326819 4.808445 -3.744703 19 1 0 0.877492 5.457252 -2.628550 20 1 0 1.223696 3.978281 -3.534786 21 6 0 0.349211 1.045315 -3.253339 22 1 0 0.553939 0.938337 -4.307773 23 1 0 0.174653 0.073548 -2.818260 24 1 0 -0.501165 1.685704 -3.092873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075235 0.000000 3 C 1.379841 2.097514 0.000000 4 H 2.093220 2.343047 1.076979 0.000000 5 C 1.379644 2.105853 2.449792 3.377526 0.000000 6 H 2.096216 2.361912 3.371249 4.176801 1.079131 7 H 2.139952 2.998663 2.855060 3.877374 1.079926 8 C 2.462982 3.383807 1.380365 2.099197 2.993728 9 H 2.917302 3.943100 2.156679 2.996977 3.055478 10 H 3.372406 4.161624 2.088382 2.334719 4.045057 11 C 2.917914 3.709657 3.246553 4.167958 2.230704 12 C 3.276780 4.169102 2.993154 3.813056 3.049744 13 H 3.591860 4.418702 4.025337 5.029180 2.562375 14 H 4.005958 4.992225 3.603322 4.459288 3.654589 15 O 3.290895 3.722757 3.857101 4.578897 2.761627 16 O 4.012081 4.716405 3.511897 4.013394 4.112166 17 C 4.726759 5.141993 5.159071 5.834629 4.159234 18 H 5.178831 5.389880 5.697252 6.246048 4.736272 19 H 5.276601 5.754819 5.808438 6.593994 4.453728 20 H 5.087832 5.599814 5.238231 5.862927 4.670926 21 C 3.806754 4.220644 3.307766 3.469649 4.282350 22 H 4.858081 5.191831 4.349391 4.396668 5.315559 23 H 3.614613 4.005568 2.800064 2.713137 4.378864 24 H 3.337845 3.579445 3.224866 3.434705 3.763055 6 7 8 9 10 6 H 0.000000 7 H 1.816909 0.000000 8 C 4.039335 3.020287 0.000000 9 H 4.126802 2.695107 1.076222 0.000000 10 H 5.068111 4.098978 1.082216 1.796267 0.000000 11 C 2.692571 2.486455 3.038761 3.145248 3.838114 12 C 3.797513 3.165371 2.301830 2.507600 2.815346 13 H 2.883591 2.447329 3.698327 3.497290 4.546787 14 H 4.460349 3.454116 2.580062 2.396197 2.978828 15 O 2.772685 3.404471 4.011364 4.364647 4.724710 16 O 4.780243 4.434803 2.901395 3.441216 2.967956 17 C 4.099841 4.668575 5.108322 5.422052 5.672152 18 H 4.514106 5.398107 5.835766 6.266938 6.367003 19 H 4.295923 4.786201 5.674783 5.802797 6.318905 20 H 4.825480 5.099483 4.966736 5.311427 5.351333 21 C 4.851445 4.885751 3.194502 4.054364 3.164799 22 H 5.814091 5.926669 4.184401 5.026512 3.992513 23 H 5.079410 4.944816 2.736870 3.731011 2.482527 24 H 4.140733 4.540890 3.479722 4.322675 3.727090 11 12 13 14 15 11 C 0.000000 12 C 1.381023 0.000000 13 H 1.083315 2.081826 0.000000 14 H 2.087514 1.073702 2.306938 0.000000 15 O 1.415973 2.415795 2.104586 3.307123 0.000000 16 O 2.443726 1.399916 3.275805 2.041208 2.842698 17 C 2.394329 3.090011 2.750240 3.788067 1.452624 18 H 3.286632 3.990832 3.721190 4.783156 2.038567 19 H 2.716983 3.573061 2.630932 4.050837 2.094928 20 H 2.631443 2.819413 3.071391 3.411915 2.093464 21 C 3.135536 2.468283 4.162861 3.335694 3.040707 22 H 3.993331 3.306700 4.964772 4.060096 3.722130 23 H 3.673767 2.868809 4.704072 3.631057 3.796969 24 H 2.849773 2.686734 3.912373 3.715891 2.369451 16 17 18 19 20 16 O 0.000000 17 C 3.153264 0.000000 18 H 3.852017 1.079141 0.000000 19 H 3.899629 1.084516 1.765534 0.000000 20 H 2.532145 1.079387 1.771252 1.768749 0.000000 21 C 1.446388 3.512663 3.854816 4.487163 3.073472 22 H 2.022956 3.828208 4.008805 4.831673 3.207389 23 H 2.070710 4.490835 4.850673 5.432701 4.106196 24 H 2.092205 3.019155 3.194807 4.042384 2.902817 21 22 23 24 21 C 0.000000 22 H 1.079439 0.000000 23 H 1.078933 1.763624 0.000000 24 H 1.076563 1.774200 1.769517 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.884073 1.068689 0.757690 2 1 0 2.053610 1.393907 1.768442 3 6 0 2.269279 -0.218801 0.444727 4 1 0 2.745152 -0.779433 1.231569 5 6 0 1.179622 1.912644 -0.075920 6 1 0 0.742160 2.786090 0.382602 7 1 0 1.486622 2.049651 -1.102186 8 6 0 1.957666 -0.907798 -0.710085 9 1 0 2.136437 -0.499147 -1.689523 10 1 0 2.113985 -1.977916 -0.670056 11 6 0 -0.595872 0.739125 -0.744138 12 6 0 -0.291218 -0.569031 -1.065294 13 1 0 -0.814292 1.375667 -1.593066 14 1 0 -0.204352 -0.787591 -2.112921 15 8 0 -1.386667 1.009685 0.398849 16 8 0 -0.823024 -1.666236 -0.377479 17 6 0 -2.796839 0.724478 0.198380 18 1 0 -3.276180 0.879023 1.152787 19 1 0 -3.221499 1.404695 -0.531787 20 1 0 -2.936771 -0.294145 -0.130106 21 6 0 -0.550918 -1.844563 1.031846 22 1 0 -1.263114 -2.580720 1.372489 23 1 0 0.450798 -2.225594 1.156254 24 1 0 -0.669795 -0.920531 1.571307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6816674 1.1341988 0.8544843 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 566.1417036909 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.066810582 A.U. after 14 cycles Convg = 0.5845D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004045444 -0.001861717 0.006500225 2 1 0.001243096 0.001973008 -0.007498277 3 6 -0.002483924 -0.003199787 0.002096637 4 1 0.000256989 0.003646340 -0.009168621 5 6 0.011001137 0.003189120 0.002581581 6 1 0.005915099 0.000136854 0.000364462 7 1 0.002750019 -0.000716370 -0.009035908 8 6 0.008404143 -0.000457361 0.006049542 9 1 -0.002500387 0.009975448 -0.004941766 10 1 0.002408638 0.004574068 0.002403769 11 6 -0.009288105 0.005954364 0.007023118 12 6 -0.000059247 -0.012627406 -0.000733683 13 1 -0.008680879 -0.004677065 0.003628138 14 1 -0.003162229 -0.006108062 0.000603037 15 8 -0.000049044 -0.002251930 -0.001895168 16 8 -0.000976990 0.003209169 0.000438926 17 6 -0.000169637 -0.000032021 0.000644403 18 1 -0.000065129 0.000113690 0.000003705 19 1 0.000206225 -0.000160854 -0.000035693 20 1 -0.000093935 -0.000650206 0.000040079 21 6 0.001617189 -0.000008330 0.001226895 22 1 -0.000144417 0.000394830 -0.000093671 23 1 -0.002162959 -0.000257583 -0.000673532 24 1 0.000079792 -0.000158200 0.000471801 ------------------------------------------------------------------- Cartesian Forces: Max 0.012627406 RMS 0.004240616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006392460 RMS 0.001636645 Search for a saddle point. Step number 28 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04777 -0.00008 0.00059 0.00095 0.00378 Eigenvalues --- 0.00693 0.00832 0.00928 0.01124 0.01264 Eigenvalues --- 0.01587 0.01625 0.01987 0.02359 0.02803 Eigenvalues --- 0.02910 0.03397 0.04130 0.04517 0.04990 Eigenvalues --- 0.06085 0.06207 0.06774 0.07105 0.07938 Eigenvalues --- 0.08336 0.08987 0.09759 0.10314 0.10695 Eigenvalues --- 0.11181 0.11395 0.12079 0.13420 0.13832 Eigenvalues --- 0.14335 0.14673 0.15781 0.15954 0.17432 Eigenvalues --- 0.21555 0.22185 0.26941 0.28025 0.28739 Eigenvalues --- 0.29120 0.29939 0.30677 0.31978 0.33322 Eigenvalues --- 0.35097 0.35843 0.37782 0.37936 0.39418 Eigenvalues --- 0.39581 0.40012 0.40302 0.40516 0.41291 Eigenvalues --- 0.43121 0.43708 0.45101 0.50562 0.81771 Eigenvalues --- 2.40095 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.39713 -0.33997 -0.29742 -0.28608 -0.23190 D6 R15 D10 D18 R17 1 -0.23039 -0.17856 -0.16256 0.15860 -0.14963 RFO step: Lambda0=2.695024279D-04 Lambda=-1.57538784D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.05459903 RMS(Int)= 0.00187994 Iteration 2 RMS(Cart)= 0.00196703 RMS(Int)= 0.00084867 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00084867 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03190 -0.00007 0.00000 -0.00173 -0.00173 2.03017 R2 2.60752 0.00025 0.00000 0.01185 0.01173 2.61925 R3 2.60715 0.00140 0.00000 -0.01131 -0.01133 2.59582 R4 2.03519 -0.00016 0.00000 -0.00167 -0.00167 2.03352 R5 2.60851 0.00221 0.00000 -0.00795 -0.00807 2.60044 R6 2.03926 -0.00065 0.00000 -0.00519 -0.00498 2.03428 R7 2.04076 -0.00221 0.00000 -0.00854 -0.00760 2.03317 R8 4.21542 -0.00405 0.00000 -0.05208 -0.05280 4.16262 R9 4.84219 -0.00639 0.00000 -0.11820 -0.11824 4.72394 R10 5.08822 -0.00488 0.00000 -0.09024 -0.08935 4.99887 R11 4.69872 -0.00503 0.00000 -0.07908 -0.07987 4.61885 R12 2.03377 -0.00065 0.00000 -0.00043 0.00100 2.03477 R13 2.04509 -0.00096 0.00000 -0.00640 -0.00585 2.03924 R14 4.34983 -0.00308 0.00000 -0.04744 -0.04876 4.30107 R15 4.87561 -0.00398 0.00000 -0.09121 -0.09180 4.78381 R16 5.17193 0.00030 0.00000 0.03234 0.03225 5.20419 R17 4.73868 -0.00390 0.00000 -0.09023 -0.09047 4.64821 R18 5.32023 -0.00411 0.00000 -0.07589 -0.07575 5.24448 R19 2.60976 0.00175 0.00000 -0.00401 -0.00388 2.60588 R20 2.04717 -0.00151 0.00000 -0.01042 -0.00996 2.03721 R21 2.67580 -0.00015 0.00000 -0.00186 -0.00186 2.67395 R22 2.02900 -0.00008 0.00000 0.00106 0.00191 2.03091 R23 2.64546 -0.00247 0.00000 -0.01252 -0.01228 2.63318 R24 2.74506 -0.00092 0.00000 -0.00174 -0.00174 2.74332 R25 2.73328 -0.00091 0.00000 -0.00166 -0.00129 2.73199 R26 2.03928 0.00007 0.00000 0.00028 0.00028 2.03956 R27 2.04944 -0.00007 0.00000 -0.00025 -0.00025 2.04918 R28 2.03975 0.00026 0.00000 0.00105 0.00105 2.04079 R29 2.03984 0.00002 0.00000 0.00004 0.00004 2.03988 R30 2.03889 0.00016 0.00000 0.00309 0.00374 2.04263 R31 2.03441 -0.00009 0.00000 0.00045 0.00045 2.03486 A1 2.03914 0.00065 0.00000 0.01395 0.01426 2.05340 A2 2.05271 0.00019 0.00000 0.01268 0.01309 2.06580 A3 2.18496 -0.00096 0.00000 -0.02985 -0.03116 2.15380 A4 2.03014 0.00040 0.00000 0.01365 0.01417 2.04431 A5 2.20491 -0.00044 0.00000 -0.02478 -0.02639 2.17852 A6 2.03883 -0.00008 0.00000 0.00852 0.00927 2.04810 A7 2.03240 0.00099 0.00000 0.02179 0.02057 2.05297 A8 2.10209 -0.00027 0.00000 0.00588 0.00637 2.10846 A9 1.83962 -0.00099 0.00000 -0.02383 -0.02502 1.81460 A10 2.24834 -0.00037 0.00000 -0.00442 -0.00613 2.24221 A11 2.00021 0.00020 0.00000 0.00764 0.00680 2.00702 A12 1.67674 -0.00147 0.00000 -0.04927 -0.04868 1.62806 A13 1.25048 0.00026 0.00000 -0.00502 -0.00439 1.24609 A14 2.13452 0.00031 0.00000 -0.00252 -0.00252 2.13200 A15 2.01530 0.00078 0.00000 0.02482 0.02383 2.03913 A16 1.85063 -0.00120 0.00000 -0.03012 -0.03142 1.81921 A17 2.24055 -0.00039 0.00000 -0.00813 -0.01003 2.23052 A18 1.36344 -0.00209 0.00000 -0.06068 -0.06148 1.30196 A19 1.96615 0.00014 0.00000 0.02090 0.01951 1.98566 A20 1.18821 -0.00013 0.00000 -0.01077 -0.00925 1.17896 A21 2.67897 0.00040 0.00000 0.01639 0.01168 2.69065 A22 1.75913 -0.00144 0.00000 -0.04664 -0.04615 1.71298 A23 1.13535 0.00130 0.00000 0.02893 0.02969 1.16505 A24 1.20058 -0.00008 0.00000 0.00817 0.00839 1.20897 A25 1.50258 0.00003 0.00000 0.00975 0.00997 1.51256 A26 1.97403 0.00051 0.00000 -0.01152 -0.01245 1.96158 A27 1.67317 0.00031 0.00000 0.00318 0.00350 1.67667 A28 0.71265 0.00027 0.00000 0.01246 0.01264 0.72529 A29 2.35718 0.00113 0.00000 0.00602 0.00396 2.36114 A30 1.55221 -0.00201 0.00000 -0.05942 -0.05932 1.49289 A31 1.36380 0.00099 0.00000 0.01206 0.01310 1.37690 A32 1.85564 -0.00058 0.00000 -0.04108 -0.04161 1.81403 A33 1.31432 -0.00035 0.00000 -0.02240 -0.02143 1.29289 A34 2.07519 0.00109 0.00000 0.02176 0.02155 2.09674 A35 2.00295 0.00031 0.00000 0.01336 0.01332 2.01627 A36 2.08508 -0.00141 0.00000 0.00844 0.00854 2.09362 A37 1.99071 0.00142 0.00000 0.00701 0.00618 1.99689 A38 1.89552 -0.00046 0.00000 -0.00753 -0.00844 1.88708 A39 1.75176 0.00096 0.00000 0.00482 0.00491 1.75667 A40 0.67902 0.00032 0.00000 0.01508 0.01533 0.69435 A41 1.81838 -0.00126 0.00000 -0.04628 -0.04682 1.77156 A42 1.24977 -0.00019 0.00000 -0.01155 -0.01019 1.23958 A43 2.10822 0.00171 0.00000 0.03280 0.03206 2.14027 A44 2.25215 -0.00004 0.00000 0.00882 0.00677 2.25891 A45 1.53678 -0.00150 0.00000 -0.05180 -0.05158 1.48520 A46 1.43371 0.00124 0.00000 0.01233 0.01298 1.44669 A47 2.02369 0.00079 0.00000 0.00519 0.00498 2.02867 A48 2.14641 -0.00054 0.00000 0.01064 0.01127 2.15768 A49 1.92899 -0.00015 0.00000 0.00068 0.00021 1.92920 A50 1.97496 -0.00141 0.00000 0.00229 0.00229 1.97725 A51 2.09890 -0.00001 0.00000 0.00859 0.00818 2.10708 A52 1.85567 0.00015 0.00000 -0.00055 -0.00055 1.85511 A53 1.92825 0.00029 0.00000 0.00156 0.00156 1.92981 A54 1.93172 -0.00093 0.00000 0.00201 0.00201 1.93373 A55 1.90889 0.00011 0.00000 0.00047 0.00047 1.90936 A56 1.92486 0.00015 0.00000 -0.00157 -0.00157 1.92329 A57 1.91372 0.00023 0.00000 -0.00188 -0.00188 1.91185 A58 1.84154 -0.00036 0.00000 -0.00255 -0.00250 1.83904 A59 1.90769 0.00045 0.00000 0.00969 0.01005 1.91774 A60 1.94084 -0.00002 0.00000 0.00303 0.00279 1.94363 A61 1.91275 0.00009 0.00000 0.00052 0.00051 1.91326 A62 1.93303 0.00006 0.00000 -0.00402 -0.00402 1.92901 A63 1.92608 -0.00021 0.00000 -0.00626 -0.00644 1.91964 A64 1.83641 -0.00140 0.00000 -0.03241 -0.03277 1.80365 D1 -0.04108 0.00004 0.00000 0.00190 0.00200 -0.03908 D2 2.94894 -0.00095 0.00000 -0.01818 -0.01897 2.92996 D3 -3.05824 0.00128 0.00000 0.03205 0.03322 -3.02502 D4 -0.06822 0.00028 0.00000 0.01197 0.01225 -0.05598 D5 -0.12945 0.00230 0.00000 0.06533 0.06413 -0.06532 D6 2.42349 0.00403 0.00000 0.13129 0.13174 2.55522 D7 -2.11612 0.00301 0.00000 0.09924 0.09870 -2.01742 D8 -2.28481 0.00396 0.00000 0.12634 0.12700 -2.15781 D9 2.88684 0.00108 0.00000 0.03502 0.03275 2.91958 D10 -0.84341 0.00281 0.00000 0.10098 0.10035 -0.74306 D11 0.90017 0.00180 0.00000 0.06892 0.06731 0.96748 D12 0.73147 0.00274 0.00000 0.09603 0.09562 0.82709 D13 0.90971 -0.00345 0.00000 -0.13483 -0.13330 0.77641 D14 -2.86571 -0.00129 0.00000 -0.05376 -0.05134 -2.91705 D15 -0.80131 -0.00217 0.00000 -0.08200 -0.08067 -0.88199 D16 -0.59825 -0.00327 0.00000 -0.11308 -0.11278 -0.71103 D17 -1.91075 -0.00165 0.00000 -0.07659 -0.07674 -1.98749 D18 -2.38412 -0.00441 0.00000 -0.15463 -0.15395 -2.53807 D19 0.12364 -0.00225 0.00000 -0.07356 -0.07198 0.05165 D20 2.18804 -0.00314 0.00000 -0.10179 -0.10132 2.08672 D21 2.39110 -0.00424 0.00000 -0.13288 -0.13343 2.25767 D22 1.07860 -0.00262 0.00000 -0.09639 -0.09738 0.98121 D23 -0.73842 -0.00200 0.00000 -0.06690 -0.06658 -0.80500 D24 1.45288 -0.00325 0.00000 -0.06009 -0.05990 1.39298 D25 0.68452 0.00191 0.00000 0.07480 0.07470 0.75922 D26 -1.58795 0.00222 0.00000 0.06334 0.06296 -1.52499 D27 1.90701 0.00007 0.00000 0.02352 0.02347 1.93048 D28 -0.36546 0.00037 0.00000 0.01206 0.01172 -0.35374 D29 1.76672 -0.00098 0.00000 -0.02116 -0.02195 1.74477 D30 -0.73411 0.00349 0.00000 0.13511 0.13589 -0.59822 D31 -2.32384 0.00074 0.00000 0.03667 0.03513 -2.28872 D32 -0.19864 -0.00070 0.00000 -0.01443 -0.01390 -0.21254 D33 -0.51196 -0.00113 0.00000 -0.02567 -0.02544 -0.53740 D34 0.01551 -0.00007 0.00000 -0.00443 -0.00461 0.01091 D35 -0.44000 -0.00005 0.00000 -0.00280 -0.00193 -0.44193 D36 0.15449 -0.00090 0.00000 -0.03664 -0.03771 0.11679 D37 -1.76951 0.00060 0.00000 0.02974 0.02985 -1.73966 D38 2.04730 0.00047 0.00000 0.00295 0.00248 2.04978 D39 -0.12795 0.00098 0.00000 0.02900 0.02977 -0.09819 D40 -0.58347 0.00100 0.00000 0.03063 0.03244 -0.55103 D41 0.01103 0.00015 0.00000 -0.00321 -0.00333 0.00769 D42 -1.91298 0.00165 0.00000 0.06317 0.06422 -1.84876 D43 1.90383 0.00152 0.00000 0.03638 0.03685 1.94069 D44 0.47673 -0.00039 0.00000 -0.01049 -0.01102 0.46571 D45 0.02121 -0.00038 0.00000 -0.00886 -0.00834 0.01287 D46 0.61571 -0.00123 0.00000 -0.04270 -0.04412 0.57159 D47 -1.30829 0.00027 0.00000 0.02368 0.02344 -1.28486 D48 2.50852 0.00015 0.00000 -0.00311 -0.00393 2.50459 D49 1.89085 -0.00096 0.00000 -0.04996 -0.05034 1.84051 D50 1.43533 -0.00094 0.00000 -0.04832 -0.04767 1.38767 D51 2.02983 -0.00179 0.00000 -0.08217 -0.08344 1.94639 D52 0.10583 -0.00029 0.00000 -0.01579 -0.01589 0.08994 D53 -2.36055 -0.00042 0.00000 -0.04258 -0.04325 -2.40380 D54 -1.93283 0.00008 0.00000 -0.00549 -0.00536 -1.93819 D55 -2.38835 0.00010 0.00000 -0.00386 -0.00268 -2.39103 D56 -1.79385 -0.00075 0.00000 -0.03770 -0.03846 -1.83231 D57 2.56533 0.00075 0.00000 0.02868 0.02910 2.59442 D58 0.09895 0.00062 0.00000 0.00189 0.00173 0.10068 D59 2.85424 0.00014 0.00000 -0.02009 -0.02002 2.83421 D60 2.59830 -0.00117 0.00000 -0.04475 -0.04423 2.55407 D61 2.64218 0.00176 0.00000 0.00367 0.00406 2.64624 D62 -1.32168 0.00036 0.00000 -0.02820 -0.02901 -1.35069 D63 1.14231 0.00099 0.00000 0.01830 0.01812 1.16043 D64 1.02232 -0.00038 0.00000 -0.00819 -0.00827 1.01405 D65 1.30613 -0.00089 0.00000 -0.03107 -0.03191 1.27422 D66 1.22459 0.00039 0.00000 0.01593 0.01542 1.24001 D67 -1.07829 -0.00027 0.00000 -0.00862 -0.00800 -1.08629 D68 2.70698 -0.00072 0.00000 -0.03542 -0.03534 2.67163 D69 3.05184 0.00019 0.00000 0.01557 0.01557 3.06741 D70 -1.16181 0.00057 0.00000 0.01664 0.01664 -1.14516 D71 0.96127 0.00043 0.00000 0.01668 0.01668 0.97795 D72 2.88685 -0.00060 0.00000 -0.01988 -0.01993 2.86692 D73 -1.34083 -0.00047 0.00000 -0.01583 -0.01567 -1.35651 D74 0.78999 -0.00044 0.00000 -0.01514 -0.01509 0.77490 D75 0.68195 0.00059 0.00000 0.01050 0.01013 0.69209 D76 2.69222 0.00045 0.00000 0.01314 0.01307 2.70529 D77 -1.45771 0.00045 0.00000 0.00436 0.00420 -1.45352 Item Value Threshold Converged? Maximum Force 0.006392 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.278177 0.001800 NO RMS Displacement 0.054988 0.001200 NO Predicted change in Energy=-9.942464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292043 1.560734 0.085338 2 1 0 -2.334324 1.542831 -0.174459 3 6 0 -0.540108 0.430253 -0.193472 4 1 0 -1.058211 -0.410704 -0.620484 5 6 0 -0.744589 2.748448 0.505511 6 1 0 -1.375752 3.620435 0.494932 7 1 0 0.039511 2.763729 1.242075 8 6 0 0.833893 0.369572 -0.147994 9 1 0 1.400087 0.800257 0.660294 10 1 0 1.298030 -0.498627 -0.589932 11 6 0 0.733559 3.233757 -1.053886 12 6 0 1.514149 2.148927 -1.393564 13 1 0 1.214906 3.978673 -0.441032 14 1 0 2.491044 2.108292 -0.947438 15 8 0 -0.196464 3.754141 -1.984723 16 8 0 1.533679 1.580417 -2.665584 17 6 0 0.419558 4.565008 -3.019348 18 1 0 -0.371118 4.836888 -3.701828 19 1 0 0.851711 5.463336 -2.592576 20 1 0 1.184944 4.007450 -3.538565 21 6 0 0.340180 0.990941 -3.229630 22 1 0 0.541959 0.890893 -4.285333 23 1 0 0.173321 0.014182 -2.797808 24 1 0 -0.520780 1.617007 -3.067497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074320 0.000000 3 C 1.386048 2.111255 0.000000 4 H 2.106996 2.375647 1.076094 0.000000 5 C 1.373651 2.107873 2.429901 3.368452 0.000000 6 H 2.101700 2.383985 3.368896 4.194647 1.076494 7 H 2.135011 3.021961 2.800333 3.840722 1.075905 8 C 2.448043 3.378585 1.376092 2.100508 2.928776 9 H 2.855953 3.897955 2.151785 3.024905 2.901559 10 H 3.377194 4.187381 2.097320 2.358079 3.989459 11 C 2.863547 3.611721 3.197214 4.084162 2.202763 12 C 3.226118 4.082194 2.934967 3.710310 3.011280 13 H 3.522540 4.312936 3.966440 4.946301 2.499803 14 H 3.959570 4.919494 3.545725 4.364568 3.604190 15 O 3.208813 3.568949 3.791425 4.466507 2.741008 16 O 3.943686 4.600930 3.425610 3.855501 4.075616 17 C 4.646968 4.981046 5.099287 5.718047 4.132766 18 H 5.091552 5.210309 5.635206 6.124050 4.711980 19 H 5.195883 5.600756 5.746719 6.483926 4.417797 20 H 5.025391 5.456813 5.192474 5.750394 4.654324 21 C 3.738693 4.097758 3.210535 3.275324 4.268118 22 H 4.786964 5.059379 4.257510 4.205451 5.296972 23 H 3.584920 3.937894 2.732154 2.537310 4.385281 24 H 3.246287 3.415276 3.109465 3.223091 3.754549 6 7 8 9 10 6 H 0.000000 7 H 1.815251 0.000000 8 C 3.982963 2.880161 0.000000 9 H 3.960560 2.458630 1.076752 0.000000 10 H 5.029186 3.947542 1.079121 1.805708 0.000000 11 C 2.645289 2.444190 3.005705 3.050344 3.803232 12 C 3.752770 3.082066 2.276027 2.459726 2.775261 13 H 2.777746 2.385475 3.640969 3.368908 4.480547 14 H 4.395352 3.351654 2.531484 2.342210 2.889139 15 O 2.749052 3.383611 3.986291 4.274403 4.718579 16 O 4.755557 4.347708 2.879948 3.418766 2.947250 17 C 4.057773 4.642064 5.100787 5.354862 5.684556 18 H 4.483507 5.376688 5.834269 6.201585 6.398255 19 H 4.229726 4.759421 5.650020 5.711934 6.305140 20 H 4.793333 5.070836 4.985315 5.287986 5.386275 21 C 4.871450 4.819681 3.182190 4.036245 3.178725 22 H 5.829147 5.857663 4.180260 5.020341 4.019751 23 H 5.123166 4.888617 2.753938 3.752511 2.530348 24 H 4.175596 4.494586 3.451772 4.272380 3.731260 11 12 13 14 15 11 C 0.000000 12 C 1.378970 0.000000 13 H 1.078047 2.084427 0.000000 14 H 2.089678 1.074711 2.320194 0.000000 15 O 1.414991 2.419169 2.103654 3.317752 0.000000 16 O 2.443623 1.393420 3.286621 2.036474 2.860427 17 C 2.394549 3.111069 2.761173 3.823521 1.451701 18 H 3.286629 4.013408 3.726230 4.819114 2.037472 19 H 2.711558 3.586330 2.639181 4.080467 2.095114 20 H 2.641208 2.857187 3.097812 3.467944 2.094488 21 C 3.149418 2.467848 4.179470 3.329128 3.077833 22 H 3.995995 3.300020 4.976535 4.052473 3.746500 23 H 3.704159 2.885630 4.728265 3.630566 3.845145 24 H 2.870867 2.688108 3.935529 3.715790 2.417627 16 17 18 19 20 16 O 0.000000 17 C 3.205339 0.000000 18 H 3.912372 1.079290 0.000000 19 H 3.943028 1.084381 1.765839 0.000000 20 H 2.602730 1.079941 1.770861 1.767921 0.000000 21 C 1.445707 3.581128 3.939571 4.546407 3.147760 22 H 2.020529 3.888036 4.092073 4.885551 3.268642 23 H 2.078737 4.562864 4.936816 5.495053 4.185486 24 H 2.093722 3.094716 3.285180 4.111390 2.974158 21 22 23 24 21 C 0.000000 22 H 1.079460 0.000000 23 H 1.080911 1.765573 0.000000 24 H 1.076800 1.771943 1.767358 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.772690 1.109674 0.802980 2 1 0 1.832086 1.411272 1.832385 3 6 0 2.210704 -0.165028 0.479859 4 1 0 2.618409 -0.760801 1.277862 5 6 0 1.111706 1.928626 -0.079820 6 1 0 0.630906 2.806052 0.317414 7 1 0 1.434947 2.011109 -1.102700 8 6 0 1.988663 -0.790083 -0.725809 9 1 0 2.117429 -0.282577 -1.666687 10 1 0 2.193996 -1.848530 -0.770858 11 6 0 -0.609202 0.721607 -0.738413 12 6 0 -0.250778 -0.568847 -1.066773 13 1 0 -0.815100 1.372995 -1.572370 14 1 0 -0.128082 -0.775898 -2.114189 15 8 0 -1.407910 0.964045 0.404166 16 8 0 -0.725584 -1.695413 -0.398173 17 6 0 -2.812875 0.663321 0.196622 18 1 0 -3.298458 0.813366 1.148758 19 1 0 -3.242351 1.336771 -0.536794 20 1 0 -2.942113 -0.357563 -0.131044 21 6 0 -0.441857 -1.895774 1.005189 22 1 0 -1.135612 -2.655595 1.331702 23 1 0 0.571163 -2.252210 1.128120 24 1 0 -0.583565 -0.988427 1.567450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6752500 1.1617433 0.8719164 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 569.0297587350 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.076268195 A.U. after 13 cycles Convg = 0.9010D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003100746 -0.003456431 0.004738210 2 1 0.001344034 0.001438466 -0.005185753 3 6 -0.001801284 -0.002657489 0.001884571 4 1 0.000371941 0.003077182 -0.005938047 5 6 0.007993390 0.002766745 0.000635232 6 1 0.003921698 0.000243250 0.000427129 7 1 0.001835142 -0.000943675 -0.004829796 8 6 0.004592187 0.001504194 0.006833233 9 1 -0.003198770 0.005056057 -0.004334232 10 1 0.002153522 0.003393519 0.001732040 11 6 -0.006164750 0.003293798 0.003590374 12 6 0.002862688 -0.006113899 0.002612653 13 1 -0.005484442 -0.002076304 0.003266463 14 1 -0.003592252 -0.004316017 -0.000144449 15 8 0.000011926 -0.002795659 -0.001971544 16 8 -0.001862056 0.001117024 -0.003671820 17 6 -0.000216198 -0.000442174 0.000226468 18 1 0.000006535 0.000139856 0.000045892 19 1 0.000183595 -0.000089378 -0.000012771 20 1 -0.000059440 -0.000840311 0.000245603 21 6 0.000887834 0.000012211 0.000598786 22 1 -0.000246302 0.000042265 -0.000066991 23 1 -0.000644155 0.001046604 -0.001298788 24 1 0.000205902 0.000600163 0.000617536 ------------------------------------------------------------------- Cartesian Forces: Max 0.007993390 RMS 0.002933106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004238174 RMS 0.001223276 Search for a saddle point. Step number 29 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04734 0.00006 0.00084 0.00100 0.00488 Eigenvalues --- 0.00716 0.00821 0.00921 0.01145 0.01279 Eigenvalues --- 0.01582 0.01643 0.01987 0.02344 0.02772 Eigenvalues --- 0.02866 0.03348 0.04061 0.04449 0.04878 Eigenvalues --- 0.05832 0.06133 0.06612 0.07031 0.07641 Eigenvalues --- 0.08013 0.08769 0.09407 0.10287 0.10693 Eigenvalues --- 0.11175 0.11231 0.12057 0.13085 0.13809 Eigenvalues --- 0.14194 0.14594 0.15558 0.15942 0.17357 Eigenvalues --- 0.21532 0.22180 0.26478 0.27698 0.28365 Eigenvalues --- 0.28957 0.29690 0.30580 0.31848 0.32985 Eigenvalues --- 0.34971 0.35675 0.37756 0.37882 0.39410 Eigenvalues --- 0.39449 0.40004 0.40297 0.40513 0.41246 Eigenvalues --- 0.42982 0.43259 0.44999 0.50418 0.81452 Eigenvalues --- 2.39001 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.39957 -0.34662 -0.30239 -0.28903 -0.23495 D6 R15 D10 D18 R17 1 -0.22764 -0.18151 -0.16043 0.15793 -0.15116 RFO step: Lambda0=1.022236894D-04 Lambda=-8.68481002D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.04935686 RMS(Int)= 0.00161490 Iteration 2 RMS(Cart)= 0.00165672 RMS(Int)= 0.00072265 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00072265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03017 -0.00007 0.00000 -0.00179 -0.00179 2.02839 R2 2.61925 -0.00152 0.00000 0.00348 0.00340 2.62265 R3 2.59582 0.00169 0.00000 -0.00577 -0.00561 2.59022 R4 2.03352 -0.00023 0.00000 -0.00233 -0.00233 2.03119 R5 2.60044 0.00082 0.00000 -0.01232 -0.01259 2.58785 R6 2.03428 -0.00036 0.00000 -0.00431 -0.00426 2.03002 R7 2.03317 -0.00093 0.00000 -0.00114 -0.00016 2.03301 R8 4.16262 -0.00263 0.00000 -0.06229 -0.06268 4.09994 R9 4.72394 -0.00424 0.00000 -0.13870 -0.13870 4.58524 R10 4.99887 -0.00293 0.00000 -0.09761 -0.09666 4.90221 R11 4.61885 -0.00270 0.00000 -0.07179 -0.07277 4.54608 R12 2.03477 -0.00171 0.00000 -0.00740 -0.00644 2.02833 R13 2.03924 -0.00045 0.00000 -0.00520 -0.00478 2.03446 R14 4.30107 -0.00158 0.00000 -0.02140 -0.02255 4.27852 R15 4.78381 -0.00272 0.00000 -0.06801 -0.06835 4.71546 R16 5.20419 0.00147 0.00000 0.05686 0.05672 5.26091 R17 4.64821 -0.00233 0.00000 -0.06391 -0.06428 4.58393 R18 5.24448 -0.00288 0.00000 -0.08039 -0.08015 5.16433 R19 2.60588 -0.00058 0.00000 -0.00522 -0.00511 2.60076 R20 2.03721 0.00028 0.00000 -0.00282 -0.00239 2.03482 R21 2.67395 -0.00047 0.00000 -0.00240 -0.00240 2.67154 R22 2.03091 -0.00147 0.00000 -0.00856 -0.00783 2.02308 R23 2.63318 0.00134 0.00000 0.00947 0.00971 2.64289 R24 2.74332 -0.00108 0.00000 -0.00105 -0.00105 2.74227 R25 2.73199 -0.00178 0.00000 -0.00296 -0.00272 2.72928 R26 2.03956 0.00000 0.00000 -0.00005 -0.00005 2.03951 R27 2.04918 -0.00001 0.00000 0.00011 0.00011 2.04929 R28 2.04079 0.00027 0.00000 0.00051 0.00051 2.04131 R29 2.03988 0.00002 0.00000 0.00031 0.00031 2.04019 R30 2.04263 -0.00027 0.00000 -0.00320 -0.00282 2.03981 R31 2.03486 0.00028 0.00000 0.00034 0.00034 2.03520 A1 2.05340 0.00031 0.00000 0.01385 0.01377 2.06717 A2 2.06580 0.00010 0.00000 0.00945 0.00949 2.07529 A3 2.15380 -0.00058 0.00000 -0.02889 -0.02986 2.12394 A4 2.04431 -0.00006 0.00000 0.01438 0.01474 2.05905 A5 2.17852 -0.00039 0.00000 -0.03263 -0.03399 2.14453 A6 2.04810 0.00031 0.00000 0.01518 0.01581 2.06391 A7 2.05297 0.00077 0.00000 0.01963 0.01861 2.07158 A8 2.10846 -0.00071 0.00000 -0.00586 -0.00503 2.10343 A9 1.81460 -0.00073 0.00000 -0.01622 -0.01706 1.79753 A10 2.24221 -0.00001 0.00000 0.00563 0.00425 2.24646 A11 2.00702 0.00036 0.00000 0.00952 0.00898 2.01600 A12 1.62806 -0.00119 0.00000 -0.05187 -0.05149 1.57657 A13 1.24609 0.00045 0.00000 0.00399 0.00466 1.25075 A14 2.13200 0.00042 0.00000 0.00650 0.00532 2.13732 A15 2.03913 0.00067 0.00000 0.02774 0.02623 2.06536 A16 1.81921 -0.00049 0.00000 -0.02563 -0.02670 1.79251 A17 2.23052 -0.00025 0.00000 -0.00999 -0.01188 2.21864 A18 1.30196 -0.00148 0.00000 -0.05026 -0.05116 1.25080 A19 1.98566 -0.00043 0.00000 0.00871 0.00800 1.99366 A20 1.17896 0.00033 0.00000 -0.00548 -0.00411 1.17485 A21 2.69065 -0.00027 0.00000 -0.00636 -0.00892 2.68173 A22 1.71298 -0.00139 0.00000 -0.06057 -0.05988 1.65310 A23 1.16505 0.00153 0.00000 0.02066 0.02194 1.18699 A24 1.20897 -0.00068 0.00000 -0.00231 -0.00219 1.20677 A25 1.51256 -0.00070 0.00000 -0.00460 -0.00455 1.50800 A26 1.96158 0.00066 0.00000 -0.00985 -0.01063 1.95095 A27 1.67667 0.00076 0.00000 0.01192 0.01222 1.68889 A28 0.72529 0.00030 0.00000 0.01525 0.01554 0.74083 A29 2.36114 0.00099 0.00000 0.00647 0.00452 2.36566 A30 1.49289 -0.00188 0.00000 -0.06913 -0.06896 1.42394 A31 1.37690 0.00169 0.00000 0.02153 0.02240 1.39930 A32 1.81403 -0.00019 0.00000 -0.04181 -0.04218 1.77185 A33 1.29289 -0.00033 0.00000 -0.02607 -0.02481 1.26808 A34 2.09674 0.00161 0.00000 0.03093 0.03066 2.12740 A35 2.01627 0.00086 0.00000 0.01878 0.01856 2.03483 A36 2.09362 -0.00277 0.00000 0.00321 0.00329 2.09691 A37 1.99689 0.00195 0.00000 0.00299 0.00244 1.99934 A38 1.88708 -0.00069 0.00000 -0.01676 -0.01760 1.86947 A39 1.75667 0.00119 0.00000 0.00819 0.00834 1.76501 A40 0.69435 -0.00010 0.00000 0.01097 0.01119 0.70554 A41 1.77156 -0.00092 0.00000 -0.04565 -0.04651 1.72504 A42 1.23958 0.00020 0.00000 -0.00718 -0.00580 1.23377 A43 2.14027 0.00149 0.00000 0.02734 0.02706 2.16734 A44 2.25891 -0.00034 0.00000 -0.00071 -0.00267 2.25624 A45 1.48520 -0.00109 0.00000 -0.04927 -0.04935 1.43585 A46 1.44669 0.00152 0.00000 0.01426 0.01522 1.46191 A47 2.02867 0.00076 0.00000 0.00840 0.00830 2.03696 A48 2.15768 -0.00114 0.00000 0.00965 0.01013 2.16781 A49 1.92920 0.00041 0.00000 0.00056 -0.00006 1.92914 A50 1.97725 -0.00193 0.00000 0.00052 0.00052 1.97777 A51 2.10708 -0.00064 0.00000 0.01099 0.01053 2.11761 A52 1.85511 0.00031 0.00000 0.00036 0.00036 1.85548 A53 1.92981 0.00031 0.00000 0.00126 0.00126 1.93106 A54 1.93373 -0.00135 0.00000 -0.00277 -0.00277 1.93096 A55 1.90936 0.00010 0.00000 -0.00019 -0.00019 1.90917 A56 1.92329 0.00031 0.00000 0.00183 0.00183 1.92512 A57 1.91185 0.00033 0.00000 -0.00042 -0.00042 1.91143 A58 1.83904 -0.00018 0.00000 0.00198 0.00210 1.84114 A59 1.91774 -0.00047 0.00000 -0.00544 -0.00512 1.91262 A60 1.94363 -0.00011 0.00000 0.00029 0.00000 1.94364 A61 1.91326 0.00014 0.00000 -0.00294 -0.00295 1.91031 A62 1.92901 0.00015 0.00000 0.00021 0.00021 1.92922 A63 1.91964 0.00044 0.00000 0.00556 0.00542 1.92506 A64 1.80365 0.00008 0.00000 -0.01332 -0.01370 1.78995 D1 -0.03908 0.00000 0.00000 0.00023 0.00035 -0.03873 D2 2.92996 -0.00093 0.00000 -0.01940 -0.02005 2.90991 D3 -3.02502 0.00125 0.00000 0.04158 0.04275 -2.98227 D4 -0.05598 0.00032 0.00000 0.02196 0.02235 -0.03363 D5 -0.06532 0.00166 0.00000 0.06923 0.06822 0.00290 D6 2.55522 0.00266 0.00000 0.12115 0.12131 2.67653 D7 -2.01742 0.00200 0.00000 0.09869 0.09811 -1.91931 D8 -2.15781 0.00271 0.00000 0.12548 0.12638 -2.03143 D9 2.91958 0.00042 0.00000 0.02794 0.02596 2.94555 D10 -0.74306 0.00141 0.00000 0.07986 0.07905 -0.66401 D11 0.96748 0.00076 0.00000 0.05740 0.05585 1.02333 D12 0.82709 0.00147 0.00000 0.08418 0.08412 0.91121 D13 0.77641 -0.00170 0.00000 -0.11876 -0.11821 0.65820 D14 -2.91705 -0.00049 0.00000 -0.02966 -0.02738 -2.94443 D15 -0.88199 -0.00135 0.00000 -0.07685 -0.07549 -0.95748 D16 -0.71103 -0.00232 0.00000 -0.11022 -0.10959 -0.82062 D17 -1.98749 -0.00017 0.00000 -0.06421 -0.06370 -2.05119 D18 -2.53807 -0.00267 0.00000 -0.13851 -0.13879 -2.67685 D19 0.05165 -0.00145 0.00000 -0.04941 -0.04796 0.00370 D20 2.08672 -0.00231 0.00000 -0.09660 -0.09606 1.99065 D21 2.25767 -0.00329 0.00000 -0.12997 -0.13016 2.12751 D22 0.98121 -0.00114 0.00000 -0.08396 -0.08427 0.89694 D23 -0.80500 -0.00102 0.00000 -0.06337 -0.06283 -0.86784 D24 1.39298 -0.00351 0.00000 -0.05688 -0.05649 1.33649 D25 0.75922 0.00122 0.00000 0.06894 0.06884 0.82806 D26 -1.52499 0.00222 0.00000 0.06161 0.06138 -1.46361 D27 1.93048 -0.00053 0.00000 0.02318 0.02283 1.95331 D28 -0.35374 0.00048 0.00000 0.01585 0.01537 -0.33837 D29 1.74477 -0.00033 0.00000 -0.02215 -0.02213 1.72264 D30 -0.59822 0.00278 0.00000 0.10134 0.10048 -0.49774 D31 -2.28872 0.00061 0.00000 0.03821 0.03735 -2.25137 D32 -0.21254 -0.00084 0.00000 -0.01962 -0.01912 -0.23166 D33 -0.53740 -0.00081 0.00000 -0.02903 -0.02869 -0.56610 D34 0.01091 0.00004 0.00000 0.00035 0.00035 0.01126 D35 -0.44193 0.00039 0.00000 0.00734 0.00789 -0.43405 D36 0.11679 -0.00059 0.00000 -0.03046 -0.03129 0.08549 D37 -1.73966 0.00053 0.00000 0.03550 0.03574 -1.70393 D38 2.04978 0.00028 0.00000 0.00326 0.00292 2.05270 D39 -0.09819 0.00072 0.00000 0.03547 0.03622 -0.06196 D40 -0.55103 0.00106 0.00000 0.04246 0.04376 -0.50727 D41 0.00769 0.00008 0.00000 0.00466 0.00458 0.01227 D42 -1.84876 0.00120 0.00000 0.07063 0.07161 -1.77715 D43 1.94069 0.00095 0.00000 0.03838 0.03879 1.97948 D44 0.46571 -0.00015 0.00000 -0.00675 -0.00710 0.45861 D45 0.01287 0.00020 0.00000 0.00025 0.00044 0.01331 D46 0.57159 -0.00078 0.00000 -0.03755 -0.03874 0.53285 D47 -1.28486 0.00034 0.00000 0.02841 0.02829 -1.25657 D48 2.50459 0.00008 0.00000 -0.00384 -0.00453 2.50005 D49 1.84051 -0.00046 0.00000 -0.05125 -0.05162 1.78888 D50 1.38767 -0.00012 0.00000 -0.04426 -0.04409 1.34358 D51 1.94639 -0.00109 0.00000 -0.08206 -0.08327 1.86312 D52 0.08994 0.00003 0.00000 -0.01610 -0.01624 0.07370 D53 -2.40380 -0.00023 0.00000 -0.04835 -0.04906 -2.45286 D54 -1.93819 0.00037 0.00000 -0.01002 -0.00981 -1.94800 D55 -2.39103 0.00071 0.00000 -0.00303 -0.00227 -2.39330 D56 -1.83231 -0.00026 0.00000 -0.04083 -0.04145 -1.87376 D57 2.59442 0.00086 0.00000 0.02514 0.02558 2.62000 D58 0.10068 0.00060 0.00000 -0.00711 -0.00724 0.09344 D59 2.83421 0.00044 0.00000 -0.02534 -0.02533 2.80888 D60 2.55407 -0.00082 0.00000 -0.04970 -0.04920 2.50487 D61 2.64624 0.00233 0.00000 0.00105 0.00154 2.64778 D62 -1.35069 0.00055 0.00000 -0.02741 -0.02807 -1.37875 D63 1.16043 0.00102 0.00000 0.01881 0.01848 1.17891 D64 1.01405 -0.00023 0.00000 -0.00615 -0.00613 1.00792 D65 1.27422 -0.00094 0.00000 -0.02855 -0.02947 1.24476 D66 1.24001 0.00059 0.00000 0.01817 0.01791 1.25792 D67 -1.08629 0.00034 0.00000 0.00334 0.00405 -1.08223 D68 2.67163 -0.00006 0.00000 -0.02963 -0.02946 2.64218 D69 3.06741 0.00010 0.00000 0.02817 0.02817 3.09559 D70 -1.14516 0.00056 0.00000 0.02883 0.02883 -1.11633 D71 0.97795 0.00028 0.00000 0.02728 0.02728 1.00523 D72 2.86692 0.00011 0.00000 -0.00596 -0.00603 2.86088 D73 -1.35651 -0.00007 0.00000 -0.01105 -0.01091 -1.36742 D74 0.77490 0.00009 0.00000 -0.00757 -0.00757 0.76733 D75 0.69209 0.00123 0.00000 0.01283 0.01234 0.70443 D76 2.70529 0.00082 0.00000 0.01046 0.01033 2.71561 D77 -1.45352 0.00138 0.00000 0.01240 0.01216 -1.44135 Item Value Threshold Converged? Maximum Force 0.004238 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.226446 0.001800 NO RMS Displacement 0.049624 0.001200 NO Predicted change in Energy=-5.552088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286367 1.584914 0.041146 2 1 0 -2.308573 1.620057 -0.284423 3 6 0 -0.542114 0.447569 -0.239302 4 1 0 -1.034207 -0.366162 -0.740314 5 6 0 -0.699630 2.732673 0.507155 6 1 0 -1.282068 3.634866 0.535436 7 1 0 0.113697 2.684077 1.209674 8 6 0 0.820377 0.400266 -0.109972 9 1 0 1.341076 0.897430 0.686126 10 1 0 1.343283 -0.447701 -0.518102 11 6 0 0.725634 3.220459 -1.054203 12 6 0 1.502861 2.136383 -1.393030 13 1 0 1.180199 3.958501 -0.415358 14 1 0 2.470884 2.077810 -0.939586 15 8 0 -0.210345 3.739406 -1.977915 16 8 0 1.518382 1.545530 -2.660552 17 6 0 0.392916 4.577534 -2.997446 18 1 0 -0.406280 4.870393 -3.661016 19 1 0 0.834215 5.462709 -2.552782 20 1 0 1.149857 4.030969 -3.540738 21 6 0 0.332355 0.942901 -3.222774 22 1 0 0.536189 0.834669 -4.277441 23 1 0 0.179060 -0.031517 -2.784421 24 1 0 -0.534260 1.563103 -3.067165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073376 0.000000 3 C 1.387847 2.120647 0.000000 4 H 2.116829 2.403521 1.074862 0.000000 5 C 1.370684 2.110262 2.409089 3.357216 0.000000 6 H 2.108707 2.405272 3.362531 4.206804 1.074238 7 H 2.129271 3.038397 2.744374 3.797907 1.075823 8 C 2.421693 3.362834 1.369432 2.103384 2.851558 9 H 2.791432 3.845009 2.145972 3.045220 2.750386 10 H 3.370362 4.203128 2.105697 2.389244 3.916557 11 C 2.814773 3.515717 3.155973 4.007421 2.169597 12 C 3.184459 4.002828 2.892249 3.622912 2.969382 13 H 3.453442 4.202023 3.914588 4.869487 2.426405 14 H 3.914297 4.845822 3.496604 4.277660 3.545993 15 O 3.142653 3.429594 3.737517 4.366474 2.725524 16 O 3.894528 4.505234 3.363571 3.722579 4.045151 17 C 4.583537 4.837893 5.053538 5.618848 4.108454 18 H 5.027418 5.058140 5.593563 6.028790 4.693564 19 H 5.124708 5.457889 5.691933 6.383713 4.378241 20 H 4.974763 5.326990 5.157809 5.652192 4.635905 21 C 3.699408 4.008360 3.148198 3.121497 4.263877 22 H 4.747081 4.965249 4.197517 4.052087 5.293583 23 H 3.569897 3.894357 2.688354 2.400496 4.387176 24 H 3.198084 3.300770 3.039948 3.063698 3.764439 6 7 8 9 10 6 H 0.000000 7 H 1.818449 0.000000 8 C 3.911453 2.730687 0.000000 9 H 3.794358 2.229948 1.073346 0.000000 10 H 4.966866 3.782211 1.076591 1.805422 0.000000 11 C 2.594139 2.405683 2.975574 2.967150 3.758230 12 C 3.704087 3.000635 2.264095 2.425710 2.732847 13 H 2.659231 2.324287 3.589397 3.257193 4.410416 14 H 4.322588 3.247031 2.495313 2.304931 2.797738 15 O 2.734310 3.373343 3.962506 4.192952 4.698583 16 O 4.735207 4.271777 2.881718 3.413463 2.931505 17 C 4.021871 4.622012 5.096057 5.292530 5.683602 18 H 4.461361 5.364137 5.839233 6.142909 6.420359 19 H 4.166144 4.732443 5.621018 5.620428 6.271525 20 H 4.763020 5.045212 5.006068 5.265170 5.406684 21 C 4.896650 4.767190 3.197211 4.037213 3.204840 22 H 5.857555 5.805794 4.199675 5.028796 4.053209 23 H 5.157394 4.830272 2.783955 3.775967 2.581633 24 H 4.222576 4.468532 3.454304 4.248199 3.750496 11 12 13 14 15 11 C 0.000000 12 C 1.376265 0.000000 13 H 1.076781 2.092861 0.000000 14 H 2.089182 1.070565 2.340445 0.000000 15 O 1.413721 2.418026 2.103140 3.320846 0.000000 16 O 2.452385 1.398557 3.313260 2.037720 2.875341 17 C 2.393438 3.124955 2.769511 3.847253 1.451146 18 H 3.286181 4.032790 3.725957 4.845903 2.037241 19 H 2.699114 3.585604 2.636462 4.091287 2.095555 20 H 2.649481 2.885606 3.126368 3.510831 2.092266 21 C 3.169328 2.478397 4.206455 3.327803 3.108800 22 H 4.014617 3.308889 5.008868 4.053360 3.779237 23 H 3.723943 2.896241 4.747103 3.620102 3.875817 24 H 2.895890 2.698378 3.963506 3.717850 2.455134 16 17 18 19 20 16 O 0.000000 17 C 3.251649 0.000000 18 H 3.969883 1.079262 0.000000 19 H 3.977938 1.084438 1.765743 0.000000 20 H 2.662319 1.080213 1.772192 1.767928 0.000000 21 C 1.444270 3.642114 4.020303 4.596675 3.210229 22 H 2.020980 3.958277 4.189904 4.947932 3.337012 23 H 2.072729 4.618925 5.013958 5.537997 4.244792 24 H 2.092602 3.154570 3.362620 4.164642 3.025043 21 22 23 24 21 C 0.000000 22 H 1.079623 0.000000 23 H 1.079418 1.762648 0.000000 24 H 1.076980 1.772356 1.769628 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.684420 1.128255 0.846467 2 1 0 1.640606 1.400127 1.883916 3 6 0 2.162938 -0.131046 0.512851 4 1 0 2.503995 -0.767956 1.308686 5 6 0 1.062691 1.929830 -0.075327 6 1 0 0.551104 2.809816 0.268027 7 1 0 1.410220 1.963352 -1.092920 8 6 0 2.017024 -0.674952 -0.735436 9 1 0 2.094772 -0.089413 -1.631634 10 1 0 2.246337 -1.718430 -0.868169 11 6 0 -0.613587 0.715671 -0.725757 12 6 0 -0.218795 -0.556505 -1.071901 13 1 0 -0.800630 1.399496 -1.536224 14 1 0 -0.061735 -0.744770 -2.114013 15 8 0 -1.421744 0.922348 0.415633 16 8 0 -0.651231 -1.717712 -0.423397 17 6 0 -2.823479 0.623185 0.188774 18 1 0 -3.322115 0.772279 1.134258 19 1 0 -3.243494 1.296945 -0.549902 20 1 0 -2.946090 -0.397559 -0.142749 21 6 0 -0.366333 -1.948085 0.973628 22 1 0 -1.037415 -2.736943 1.278481 23 1 0 0.654295 -2.281483 1.084573 24 1 0 -0.535315 -1.060671 1.559995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6716197 1.1825573 0.8852334 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.3924689425 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.081407187 A.U. after 14 cycles Convg = 0.6686D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004123528 -0.001166186 0.002909011 2 1 0.000783509 0.000744701 -0.002695385 3 6 -0.002175762 -0.002477197 0.002459127 4 1 0.000416435 0.001854569 -0.002760052 5 6 0.005903810 0.001779801 0.000143730 6 1 0.002203262 0.000447241 0.000752715 7 1 -0.001163903 -0.000166165 -0.002295959 8 6 0.006222653 0.000001407 0.001353831 9 1 -0.003013868 0.002093861 -0.001034389 10 1 0.001199919 0.001474542 0.001498877 11 6 -0.003763304 0.003401595 0.001518601 12 6 0.001727202 -0.005298729 -0.001123446 13 1 -0.002483142 -0.001549536 0.000857484 14 1 -0.000498924 -0.003187790 0.000157531 15 8 -0.000685822 -0.002651132 -0.001670557 16 8 -0.000099989 0.004552010 -0.000521729 17 6 -0.000121710 -0.000940285 0.000297077 18 1 0.000057150 -0.000046711 -0.000063111 19 1 0.000167695 -0.000133350 -0.000047917 20 1 0.000022372 -0.000593488 0.000012276 21 6 0.001407479 0.000876220 0.001193490 22 1 -0.000124597 0.000469027 -0.000041162 23 1 -0.001739663 0.000183596 -0.001420491 24 1 -0.000117272 0.000331998 0.000520448 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222653 RMS 0.002032211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003506648 RMS 0.001013598 Search for a saddle point. Step number 30 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04690 0.00004 0.00083 0.00100 0.00492 Eigenvalues --- 0.00711 0.00849 0.00875 0.01248 0.01279 Eigenvalues --- 0.01592 0.01688 0.01974 0.02331 0.02732 Eigenvalues --- 0.02845 0.03307 0.04001 0.04378 0.04746 Eigenvalues --- 0.05652 0.06053 0.06454 0.06951 0.07368 Eigenvalues --- 0.07704 0.08560 0.09080 0.10267 0.10691 Eigenvalues --- 0.11062 0.11174 0.12039 0.12704 0.13778 Eigenvalues --- 0.14066 0.14491 0.15326 0.15935 0.17295 Eigenvalues --- 0.21512 0.22178 0.25967 0.27346 0.27971 Eigenvalues --- 0.28802 0.29428 0.30477 0.31755 0.32624 Eigenvalues --- 0.34832 0.35541 0.37727 0.37836 0.39274 Eigenvalues --- 0.39416 0.39996 0.40293 0.40510 0.41203 Eigenvalues --- 0.42707 0.42997 0.44918 0.50332 0.81180 Eigenvalues --- 2.37946 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 0.40536 0.35050 0.30884 0.29525 0.24249 D6 R15 D10 D18 R17 1 0.22194 0.18348 0.15647 -0.15449 0.15309 RFO step: Lambda0=6.113863954D-05 Lambda=-2.81976219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03473224 RMS(Int)= 0.00109358 Iteration 2 RMS(Cart)= 0.00098068 RMS(Int)= 0.00054308 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00054308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00010 0.00000 -0.00141 -0.00141 2.02698 R2 2.62265 0.00084 0.00000 0.01082 0.01092 2.63357 R3 2.59022 0.00144 0.00000 -0.00708 -0.00708 2.58314 R4 2.03119 -0.00031 0.00000 -0.00147 -0.00147 2.02973 R5 2.58785 0.00293 0.00000 0.00451 0.00461 2.59246 R6 2.03002 -0.00034 0.00000 -0.00718 -0.00713 2.02289 R7 2.03301 -0.00169 0.00000 -0.01022 -0.00992 2.02309 R8 4.09994 -0.00083 0.00000 -0.01498 -0.01537 4.08457 R9 4.58524 -0.00237 0.00000 -0.08837 -0.08843 4.49681 R10 4.90221 -0.00081 0.00000 -0.03464 -0.03432 4.86789 R11 4.54608 -0.00109 0.00000 -0.01494 -0.01528 4.53080 R12 2.02833 -0.00105 0.00000 -0.00268 -0.00174 2.02659 R13 2.03446 -0.00026 0.00000 -0.00770 -0.00773 2.02673 R14 4.27852 -0.00080 0.00000 -0.02370 -0.02422 4.25430 R15 4.71546 -0.00141 0.00000 -0.09061 -0.09140 4.62406 R16 5.26091 0.00128 0.00000 0.17736 0.17726 5.43818 R17 4.58393 -0.00034 0.00000 -0.05360 -0.05388 4.53004 R18 5.16433 -0.00109 0.00000 -0.02752 -0.02731 5.13702 R19 2.60076 0.00017 0.00000 0.00604 0.00593 2.60670 R20 2.03482 -0.00039 0.00000 -0.00695 -0.00672 2.02811 R21 2.67154 -0.00027 0.00000 -0.00214 -0.00214 2.66940 R22 2.02308 0.00058 0.00000 0.00305 0.00383 2.02690 R23 2.64289 -0.00304 0.00000 -0.01552 -0.01537 2.62752 R24 2.74227 -0.00108 0.00000 -0.00101 -0.00101 2.74126 R25 2.72928 -0.00138 0.00000 -0.00104 -0.00041 2.72886 R26 2.03951 -0.00002 0.00000 0.00038 0.00038 2.03989 R27 2.04929 -0.00006 0.00000 -0.00029 -0.00029 2.04901 R28 2.04131 0.00031 0.00000 0.00076 0.00076 2.04207 R29 2.04019 -0.00003 0.00000 0.00000 0.00000 2.04019 R30 2.03981 0.00097 0.00000 0.00636 0.00708 2.04688 R31 2.03520 0.00036 0.00000 0.00039 0.00039 2.03559 A1 2.06717 0.00014 0.00000 0.00700 0.00671 2.07388 A2 2.07529 0.00022 0.00000 0.01163 0.01136 2.08664 A3 2.12394 -0.00059 0.00000 -0.02564 -0.02591 2.09803 A4 2.05905 -0.00064 0.00000 -0.00450 -0.00487 2.05418 A5 2.14453 0.00074 0.00000 0.00616 0.00593 2.15045 A6 2.06391 -0.00028 0.00000 -0.00892 -0.00918 2.05473 A7 2.07158 0.00055 0.00000 0.02091 0.02072 2.09230 A8 2.10343 -0.00016 0.00000 -0.00526 -0.00505 2.09838 A9 1.79753 -0.00053 0.00000 -0.01797 -0.01844 1.77909 A10 2.24646 -0.00026 0.00000 -0.00782 -0.00851 2.23794 A11 2.01600 -0.00030 0.00000 -0.00437 -0.00460 2.01140 A12 1.57657 -0.00055 0.00000 -0.02604 -0.02579 1.55078 A13 1.25075 0.00049 0.00000 0.00635 0.00663 1.25738 A14 2.13732 -0.00002 0.00000 -0.03608 -0.03750 2.09982 A15 2.06536 0.00067 0.00000 0.02837 0.02833 2.09369 A16 1.79251 -0.00061 0.00000 -0.02242 -0.02304 1.76947 A17 2.21864 -0.00018 0.00000 -0.00906 -0.00970 2.20895 A18 1.25080 -0.00114 0.00000 -0.02255 -0.02336 1.22744 A19 1.99366 -0.00054 0.00000 0.02351 0.02413 2.01779 A20 1.17485 0.00058 0.00000 0.00031 0.00184 1.17669 A21 2.68173 -0.00024 0.00000 -0.01186 -0.01641 2.66532 A22 1.65310 -0.00088 0.00000 -0.02454 -0.02439 1.62871 A23 1.18699 0.00195 0.00000 0.03836 0.03895 1.22594 A24 1.20677 -0.00101 0.00000 -0.01103 -0.01123 1.19554 A25 1.50800 -0.00070 0.00000 -0.00699 -0.00702 1.50099 A26 1.95095 0.00137 0.00000 0.00387 0.00347 1.95443 A27 1.68889 0.00062 0.00000 0.00373 0.00381 1.69270 A28 0.74083 -0.00032 0.00000 0.00004 0.00004 0.74087 A29 2.36566 0.00141 0.00000 0.00863 0.00787 2.37352 A30 1.42394 -0.00127 0.00000 -0.05013 -0.04992 1.37402 A31 1.39930 0.00176 0.00000 0.01078 0.01105 1.41035 A32 1.77185 0.00114 0.00000 -0.00823 -0.00842 1.76343 A33 1.26808 -0.00017 0.00000 -0.02661 -0.02623 1.24185 A34 2.12740 0.00092 0.00000 0.00686 0.00686 2.13426 A35 2.03483 0.00057 0.00000 0.01434 0.01429 2.04912 A36 2.09691 -0.00351 0.00000 0.00108 0.00110 2.09801 A37 1.99934 0.00259 0.00000 0.00134 0.00098 2.00031 A38 1.86947 -0.00036 0.00000 -0.01014 -0.01002 1.85945 A39 1.76501 0.00189 0.00000 0.02723 0.02708 1.79208 A40 0.70554 -0.00024 0.00000 0.00911 0.00942 0.71496 A41 1.72504 -0.00006 0.00000 -0.04075 -0.04086 1.68418 A42 1.23377 0.00005 0.00000 -0.01667 -0.01531 1.21846 A43 2.16734 0.00200 0.00000 0.04638 0.04577 2.21311 A44 2.25624 -0.00031 0.00000 -0.00569 -0.00630 2.24995 A45 1.43585 -0.00109 0.00000 -0.05459 -0.05457 1.38128 A46 1.46191 0.00226 0.00000 0.03793 0.03800 1.49991 A47 2.03696 0.00179 0.00000 0.01251 0.01188 2.04884 A48 2.16781 -0.00240 0.00000 -0.00651 -0.00631 2.16150 A49 1.92914 0.00022 0.00000 0.00475 0.00513 1.93427 A50 1.97777 -0.00186 0.00000 0.00102 0.00102 1.97879 A51 2.11761 -0.00092 0.00000 0.01450 0.01414 2.13175 A52 1.85548 0.00021 0.00000 -0.00164 -0.00164 1.85384 A53 1.93106 0.00027 0.00000 0.00213 0.00213 1.93319 A54 1.93096 -0.00087 0.00000 0.00074 0.00074 1.93170 A55 1.90917 0.00016 0.00000 0.00017 0.00017 1.90935 A56 1.92512 0.00006 0.00000 -0.00076 -0.00076 1.92436 A57 1.91143 0.00017 0.00000 -0.00066 -0.00066 1.91077 A58 1.84114 -0.00065 0.00000 -0.00511 -0.00527 1.83587 A59 1.91262 0.00045 0.00000 0.02824 0.02864 1.94126 A60 1.94364 -0.00005 0.00000 0.00110 0.00101 1.94465 A61 1.91031 0.00021 0.00000 -0.00257 -0.00278 1.90753 A62 1.92922 0.00004 0.00000 -0.00673 -0.00679 1.92243 A63 1.92506 -0.00002 0.00000 -0.01412 -0.01427 1.91079 A64 1.78995 -0.00097 0.00000 -0.05371 -0.05357 1.73638 D1 -0.03873 -0.00012 0.00000 -0.00337 -0.00327 -0.04200 D2 2.90991 -0.00122 0.00000 -0.04855 -0.04868 2.86123 D3 -2.98227 0.00120 0.00000 0.03600 0.03631 -2.94595 D4 -0.03363 0.00010 0.00000 -0.00919 -0.00909 -0.04272 D5 0.00290 0.00080 0.00000 0.05585 0.05547 0.05837 D6 2.67653 0.00093 0.00000 0.08173 0.08181 2.75834 D7 -1.91931 0.00080 0.00000 0.07088 0.07083 -1.84849 D8 -2.03143 0.00133 0.00000 0.08183 0.08209 -1.94934 D9 2.94555 -0.00054 0.00000 0.01577 0.01505 2.96060 D10 -0.66401 -0.00041 0.00000 0.04165 0.04138 -0.62263 D11 1.02333 -0.00053 0.00000 0.03081 0.03040 1.05374 D12 0.91121 -0.00001 0.00000 0.04175 0.04167 0.95288 D13 0.65820 0.00005 0.00000 -0.07095 -0.06978 0.58842 D14 -2.94443 0.00020 0.00000 -0.02466 -0.02426 -2.96869 D15 -0.95748 -0.00004 0.00000 -0.02714 -0.02715 -0.98462 D16 -0.82062 -0.00063 0.00000 -0.04092 -0.04129 -0.86191 D17 -2.05119 0.00130 0.00000 -0.01601 -0.01605 -2.06724 D18 -2.67685 -0.00109 0.00000 -0.11578 -0.11475 -2.79160 D19 0.00370 -0.00094 0.00000 -0.06949 -0.06922 -0.06553 D20 1.99065 -0.00118 0.00000 -0.07197 -0.07211 1.91854 D21 2.12751 -0.00177 0.00000 -0.08575 -0.08626 2.04125 D22 0.89694 0.00016 0.00000 -0.06084 -0.06101 0.83593 D23 -0.86784 -0.00039 0.00000 -0.02293 -0.02290 -0.89073 D24 1.33649 -0.00350 0.00000 -0.01779 -0.01782 1.31866 D25 0.82806 -0.00043 0.00000 0.03127 0.03124 0.85930 D26 -1.46361 0.00148 0.00000 0.02844 0.02823 -1.43539 D27 1.95331 -0.00186 0.00000 0.01236 0.01182 1.96512 D28 -0.33837 0.00005 0.00000 0.00954 0.00880 -0.32957 D29 1.72264 -0.00026 0.00000 -0.01313 -0.01254 1.71010 D30 -0.49774 0.00267 0.00000 0.14237 0.14091 -0.35683 D31 -2.25137 0.00003 0.00000 0.01305 0.01327 -2.23810 D32 -0.23166 -0.00068 0.00000 -0.00446 -0.00388 -0.23553 D33 -0.56610 -0.00084 0.00000 -0.01488 -0.01433 -0.58042 D34 0.01126 0.00003 0.00000 -0.01390 -0.01423 -0.00298 D35 -0.43405 0.00017 0.00000 -0.00574 -0.00532 -0.43936 D36 0.08549 0.00002 0.00000 -0.03988 -0.04014 0.04535 D37 -1.70393 0.00014 0.00000 0.03235 0.03237 -1.67155 D38 2.05270 0.00068 0.00000 0.01020 0.00986 2.06255 D39 -0.06196 0.00040 0.00000 0.00528 0.00525 -0.05671 D40 -0.50727 0.00054 0.00000 0.01344 0.01417 -0.49310 D41 0.01227 0.00039 0.00000 -0.02069 -0.02065 -0.00838 D42 -1.77715 0.00050 0.00000 0.05153 0.05186 -1.72529 D43 1.97948 0.00104 0.00000 0.02938 0.02934 2.00882 D44 0.45861 -0.00023 0.00000 -0.02039 -0.02075 0.43786 D45 0.01331 -0.00009 0.00000 -0.01222 -0.01184 0.00148 D46 0.53285 -0.00024 0.00000 -0.04636 -0.04666 0.48619 D47 -1.25657 -0.00013 0.00000 0.02587 0.02585 -1.23071 D48 2.50005 0.00041 0.00000 0.00372 0.00334 2.50339 D49 1.78888 0.00016 0.00000 -0.05281 -0.05321 1.73567 D50 1.34358 0.00030 0.00000 -0.04465 -0.04430 1.29929 D51 1.86312 0.00015 0.00000 -0.07879 -0.07912 1.78400 D52 0.07370 0.00026 0.00000 -0.00656 -0.00661 0.06710 D53 -2.45286 0.00080 0.00000 -0.02871 -0.02912 -2.48198 D54 -1.94800 0.00047 0.00000 -0.02267 -0.02285 -1.97085 D55 -2.39330 0.00061 0.00000 -0.01451 -0.01393 -2.40723 D56 -1.87376 0.00046 0.00000 -0.04864 -0.04875 -1.92252 D57 2.62000 0.00057 0.00000 0.02358 0.02376 2.64376 D58 0.09344 0.00111 0.00000 0.00143 0.00125 0.09469 D59 2.80888 0.00058 0.00000 -0.03313 -0.03300 2.77588 D60 2.50487 -0.00049 0.00000 -0.04315 -0.04289 2.46198 D61 2.64778 0.00245 0.00000 -0.02085 -0.02080 2.62698 D62 -1.37875 0.00109 0.00000 -0.02502 -0.02529 -1.40405 D63 1.17891 0.00080 0.00000 0.00873 0.00856 1.18747 D64 1.00792 -0.00025 0.00000 -0.00201 -0.00176 1.00616 D65 1.24476 -0.00073 0.00000 -0.02674 -0.02804 1.21672 D66 1.25792 0.00030 0.00000 0.01249 0.01245 1.27037 D67 -1.08223 0.00002 0.00000 -0.00863 -0.00850 -1.09074 D68 2.64218 -0.00001 0.00000 -0.03227 -0.03212 2.61005 D69 3.09559 -0.00007 0.00000 0.05627 0.05628 -3.13132 D70 -1.11633 0.00039 0.00000 0.05667 0.05667 -1.05966 D71 1.00523 0.00021 0.00000 0.05777 0.05777 1.06300 D72 2.86088 -0.00048 0.00000 -0.02534 -0.02545 2.83543 D73 -1.36742 -0.00036 0.00000 -0.01702 -0.01718 -1.38459 D74 0.76733 -0.00011 0.00000 -0.01472 -0.01464 0.75268 D75 0.70443 0.00108 0.00000 0.00046 0.00044 0.70487 D76 2.71561 0.00067 0.00000 0.00866 0.00869 2.72430 D77 -1.44135 0.00085 0.00000 -0.01051 -0.01049 -1.45184 Item Value Threshold Converged? Maximum Force 0.003507 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.153834 0.001800 NO RMS Displacement 0.034872 0.001200 NO Predicted change in Energy=-1.697755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287902 1.601915 0.023905 2 1 0 -2.287105 1.656082 -0.362353 3 6 0 -0.527804 0.463150 -0.236205 4 1 0 -0.994489 -0.334148 -0.784090 5 6 0 -0.690457 2.731533 0.509233 6 1 0 -1.239646 3.649442 0.550842 7 1 0 0.125744 2.656178 1.197903 8 6 0 0.833831 0.415763 -0.075766 9 1 0 1.306764 0.978835 0.704862 10 1 0 1.386847 -0.428425 -0.438771 11 6 0 0.719700 3.200883 -1.060189 12 6 0 1.496454 2.112430 -1.398832 13 1 0 1.151742 3.930594 -0.402406 14 1 0 2.459833 2.030137 -0.934527 15 8 0 -0.215959 3.720661 -1.982021 16 8 0 1.504737 1.529710 -2.661231 17 6 0 0.381235 4.583407 -2.983672 18 1 0 -0.428551 4.920158 -3.613023 19 1 0 0.856484 5.440137 -2.519096 20 1 0 1.109551 4.040913 -3.569320 21 6 0 0.327549 0.919857 -3.233589 22 1 0 0.532192 0.847669 -4.291179 23 1 0 0.165480 -0.072908 -2.831851 24 1 0 -0.549089 1.522872 -3.065627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072630 0.000000 3 C 1.393626 2.129352 0.000000 4 H 2.118322 2.410339 1.074084 0.000000 5 C 1.366938 2.113183 2.393260 3.341185 0.000000 6 H 2.114795 2.429934 3.358365 4.208460 1.070465 7 H 2.118522 3.042438 2.700585 3.758360 1.070574 8 C 2.432826 3.370573 1.371873 2.099248 2.833455 9 H 2.753947 3.809659 2.125365 3.039189 2.664416 10 H 3.389784 4.224800 2.121751 2.408089 3.898620 11 C 2.786113 3.451704 3.119358 3.938416 2.161462 12 C 3.168193 3.949413 2.858224 3.545201 2.967588 13 H 3.399463 4.123188 3.856379 4.789573 2.379607 14 H 3.891977 4.795907 3.445152 4.188653 3.535636 15 O 3.108358 3.342972 3.708976 4.299143 2.722107 16 O 3.874790 4.436088 3.339090 3.639197 4.039195 17 C 4.552014 4.749798 5.035021 5.559957 4.096138 18 H 4.997646 4.967421 5.592644 5.994237 4.674576 19 H 5.079094 5.371477 5.647853 6.307037 4.347452 20 H 4.960621 5.244934 5.156644 5.596933 4.646407 21 C 3.699479 3.952523 3.150320 3.052926 4.281030 22 H 4.743583 4.902820 4.208831 4.003389 5.299789 23 H 3.615618 3.886258 2.739595 2.367931 4.445262 24 H 3.177625 3.216541 3.021439 2.975284 3.776303 6 7 8 9 10 6 H 0.000000 7 H 1.808189 0.000000 8 C 3.892123 2.672654 0.000000 9 H 3.693245 2.109828 1.072426 0.000000 10 H 4.950434 3.712662 1.072499 1.815129 0.000000 11 C 2.575978 2.397596 2.956181 2.897851 3.742074 12 C 3.694574 2.986225 2.251278 2.397196 2.718396 13 H 2.589684 2.288623 3.544262 3.156414 4.365506 14 H 4.302861 3.222911 2.446948 2.263272 2.727930 15 O 2.732838 3.370727 3.957047 4.129847 4.708028 16 O 4.726765 4.250114 2.894067 3.416613 2.964375 17 C 3.999042 4.611404 5.101962 5.239735 5.710187 18 H 4.428359 5.345826 5.864756 6.098317 6.479111 19 H 4.126121 4.701116 5.587012 5.522668 6.248924 20 H 4.758962 5.060809 5.042088 5.261544 5.463718 21 C 4.922261 4.763785 3.237634 4.058785 3.278869 22 H 5.868092 5.793610 4.248204 5.057429 4.147276 23 H 5.222345 4.867074 2.877759 3.862258 2.710159 24 H 4.251825 4.462899 3.475259 4.237541 3.802076 11 12 13 14 15 11 C 0.000000 12 C 1.379404 0.000000 13 H 1.073227 2.101764 0.000000 14 H 2.101071 1.072590 2.367697 0.000000 15 O 1.412587 2.420511 2.099967 3.333913 0.000000 16 O 2.443857 1.390426 3.315289 2.035718 2.867470 17 C 2.392847 3.140248 2.771783 3.877983 1.450612 18 H 3.285019 4.060988 3.712765 4.885624 2.035720 19 H 2.676075 3.569059 2.616539 4.087748 2.096468 20 H 2.674580 2.929123 3.169116 3.578913 2.092620 21 C 3.174985 2.480908 4.214194 3.326416 3.115498 22 H 4.001509 3.300772 5.001082 4.047363 3.761120 23 H 3.763463 2.932702 4.785702 3.645092 3.906261 24 H 2.906429 2.703707 3.972744 3.721897 2.472945 16 17 18 19 20 16 O 0.000000 17 C 3.269753 0.000000 18 H 4.017292 1.079461 0.000000 19 H 3.966342 1.084287 1.765891 0.000000 20 H 2.699433 1.080615 1.772213 1.767722 0.000000 21 C 1.444051 3.672457 4.088773 4.606865 3.235002 22 H 2.016867 3.960820 4.238877 4.933173 3.324339 23 H 2.095497 4.663783 5.088596 5.564977 4.284701 24 H 2.093270 3.199858 3.443214 4.197534 3.057013 21 22 23 24 21 C 0.000000 22 H 1.079624 0.000000 23 H 1.083163 1.763967 0.000000 24 H 1.077187 1.768345 1.764022 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.644327 1.130163 0.878654 2 1 0 1.528625 1.361093 1.919721 3 6 0 2.141977 -0.120971 0.519212 4 1 0 2.427158 -0.790550 1.309144 5 6 0 1.055521 1.931512 -0.059252 6 1 0 0.529196 2.812132 0.246339 7 1 0 1.424282 1.945631 -1.064212 8 6 0 2.033623 -0.637250 -0.747181 9 1 0 2.071754 0.010660 -1.600911 10 1 0 2.289522 -1.662357 -0.931370 11 6 0 -0.599147 0.706880 -0.718243 12 6 0 -0.193533 -0.564390 -1.067678 13 1 0 -0.755462 1.411378 -1.512639 14 1 0 0.001560 -0.752281 -2.105505 15 8 0 -1.420775 0.904772 0.413645 16 8 0 -0.631581 -1.719700 -0.429981 17 6 0 -2.823293 0.633620 0.161263 18 1 0 -3.339834 0.829350 1.088685 19 1 0 -3.208758 1.289824 -0.611066 20 1 0 -2.965471 -0.395462 -0.136234 21 6 0 -0.366044 -1.974164 0.966451 22 1 0 -1.066467 -2.744625 1.251730 23 1 0 0.644061 -2.336365 1.113900 24 1 0 -0.521905 -1.091406 1.563759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6661143 1.1912267 0.8897383 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.2703406862 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082531926 A.U. after 12 cycles Convg = 0.6864D-08 -V/T = 2.0025 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 0.001615085 -0.003710058 0.001263798 2 1 0.000165359 -0.000113058 -0.000562483 3 6 -0.001210067 -0.006148957 -0.002980815 4 1 -0.000903171 0.000008208 -0.000192507 5 6 0.003017066 0.001493724 -0.001104336 6 1 -0.000351563 0.002058299 -0.000180298 7 1 0.000692134 -0.000185840 0.001249791 8 6 -0.004430711 0.007762059 0.004135704 9 1 0.000409732 -0.002151240 0.000209218 10 1 0.001062179 -0.000342318 0.000284587 11 6 0.000746522 -0.000162951 0.000243914 12 6 0.000960502 0.002959031 0.004385275 13 1 0.000590839 0.000150030 0.000406769 14 1 -0.001694500 -0.000823584 -0.001367522 15 8 -0.000626347 -0.002519170 -0.001602307 16 8 -0.000463979 -0.001051856 -0.004222907 17 6 -0.000502364 -0.001291448 -0.000462394 18 1 0.000227072 -0.000047788 -0.000138796 19 1 0.000087465 -0.000062248 0.000044312 20 1 0.000129827 -0.000454608 0.000407871 21 6 -0.001634127 0.000999742 0.000146195 22 1 -0.000213146 -0.000108887 -0.000021330 23 1 0.002047234 0.002396704 -0.000510717 24 1 0.000278958 0.001346214 0.000568976 ------------------------------------------------------------------- Cartesian Forces: Max 0.007762059 RMS 0.001944545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005211786 RMS 0.001177040 Search for a saddle point. Step number 31 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04658 -0.00022 0.00040 0.00127 0.00440 Eigenvalues --- 0.00742 0.00818 0.00912 0.01076 0.01327 Eigenvalues --- 0.01603 0.01819 0.01965 0.02381 0.02720 Eigenvalues --- 0.02797 0.03268 0.03976 0.04325 0.04703 Eigenvalues --- 0.05518 0.05956 0.06371 0.06883 0.07186 Eigenvalues --- 0.07530 0.08434 0.08927 0.10248 0.10689 Eigenvalues --- 0.10976 0.11171 0.12043 0.12518 0.13833 Eigenvalues --- 0.14013 0.14381 0.15119 0.15930 0.17254 Eigenvalues --- 0.21501 0.22174 0.25540 0.27099 0.27734 Eigenvalues --- 0.28699 0.29241 0.30416 0.31671 0.32385 Eigenvalues --- 0.34737 0.35402 0.37703 0.37805 0.39207 Eigenvalues --- 0.39413 0.39991 0.40291 0.40508 0.41173 Eigenvalues --- 0.42572 0.42915 0.44875 0.50221 0.81063 Eigenvalues --- 2.37488 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.40605 -0.35538 -0.31100 -0.29506 -0.24425 D6 R15 D10 D18 R17 1 -0.22044 -0.18499 -0.15502 0.15318 -0.15297 RFO step: Lambda0=3.630774615D-06 Lambda=-1.94807291D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.05239143 RMS(Int)= 0.00238953 Iteration 2 RMS(Cart)= 0.00249791 RMS(Int)= 0.00066781 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00066780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02698 0.00004 0.00000 0.00090 0.00090 2.02788 R2 2.63357 -0.00199 0.00000 0.00396 0.00405 2.63763 R3 2.58314 0.00305 0.00000 0.02201 0.02167 2.60481 R4 2.02973 0.00048 0.00000 -0.00128 -0.00128 2.02845 R5 2.59246 -0.00068 0.00000 -0.01271 -0.01227 2.58019 R6 2.02289 0.00189 0.00000 0.00105 0.00132 2.02420 R7 2.02309 0.00045 0.00000 -0.01175 -0.01201 2.01109 R8 4.08457 -0.00074 0.00000 -0.03573 -0.03536 4.04921 R9 4.49681 -0.00075 0.00000 -0.04991 -0.04992 4.44688 R10 4.86789 0.00008 0.00000 -0.06353 -0.06341 4.80449 R11 4.53080 0.00023 0.00000 -0.00691 -0.00703 4.52377 R12 2.02659 -0.00051 0.00000 0.01341 0.01409 2.04068 R13 2.02673 0.00069 0.00000 0.01498 0.01567 2.04240 R14 4.25430 0.00056 0.00000 0.06983 0.06866 4.32296 R15 4.62406 -0.00015 0.00000 0.02148 0.02182 4.64588 R16 5.43818 0.00039 0.00000 0.18138 0.18121 5.61938 R17 4.53004 0.00057 0.00000 0.09085 0.09037 4.62041 R18 5.13702 -0.00006 0.00000 0.03481 0.03456 5.17158 R19 2.60670 -0.00521 0.00000 -0.00697 -0.00700 2.59969 R20 2.02811 0.00085 0.00000 -0.00863 -0.00865 2.01946 R21 2.66940 -0.00001 0.00000 0.00295 0.00295 2.67235 R22 2.02690 -0.00195 0.00000 0.00487 0.00578 2.03268 R23 2.62752 0.00227 0.00000 0.00526 0.00565 2.63317 R24 2.74126 -0.00102 0.00000 -0.00335 -0.00335 2.73791 R25 2.72886 -0.00179 0.00000 0.00398 0.00385 2.73271 R26 2.03989 -0.00010 0.00000 0.00032 0.00032 2.04021 R27 2.04901 0.00001 0.00000 0.00021 0.00021 2.04922 R28 2.04207 0.00009 0.00000 -0.00029 -0.00029 2.04178 R29 2.04019 -0.00001 0.00000 -0.00027 -0.00027 2.03992 R30 2.04688 -0.00059 0.00000 -0.00142 -0.00105 2.04583 R31 2.03559 0.00062 0.00000 0.00051 0.00051 2.03610 A1 2.07388 -0.00124 0.00000 -0.00607 -0.00586 2.06802 A2 2.08664 -0.00062 0.00000 -0.01276 -0.01230 2.07434 A3 2.09803 0.00169 0.00000 0.01264 0.01149 2.10952 A4 2.05418 0.00040 0.00000 0.02002 0.02002 2.07421 A5 2.15045 -0.00271 0.00000 -0.05853 -0.05879 2.09166 A6 2.05473 0.00218 0.00000 0.04261 0.04269 2.09742 A7 2.09230 0.00037 0.00000 0.00320 0.00349 2.09579 A8 2.09838 -0.00003 0.00000 -0.00675 -0.00702 2.09136 A9 1.77909 -0.00028 0.00000 0.01757 0.01769 1.79678 A10 2.23794 0.00000 0.00000 0.01692 0.01657 2.25451 A11 2.01140 -0.00031 0.00000 -0.00338 -0.00349 2.00791 A12 1.55078 -0.00035 0.00000 -0.00405 -0.00396 1.54682 A13 1.25738 0.00014 0.00000 0.00002 0.00005 1.25743 A14 2.09982 0.00226 0.00000 0.03222 0.03251 2.13233 A15 2.09369 -0.00109 0.00000 -0.00401 -0.00382 2.08987 A16 1.76947 0.00117 0.00000 -0.00367 -0.00507 1.76440 A17 2.20895 0.00098 0.00000 0.00711 0.00306 2.21201 A18 1.22744 -0.00156 0.00000 -0.03714 -0.03734 1.19010 A19 2.01779 -0.00137 0.00000 -0.02095 -0.02150 1.99629 A20 1.17669 0.00033 0.00000 0.03606 0.03677 1.21346 A21 2.66532 -0.00090 0.00000 -0.01382 -0.01426 2.65106 A22 1.62871 -0.00082 0.00000 -0.05506 -0.05442 1.57429 A23 1.22594 0.00183 0.00000 0.03133 0.03204 1.25798 A24 1.19554 -0.00111 0.00000 -0.02840 -0.02855 1.16699 A25 1.50099 -0.00111 0.00000 -0.04351 -0.04385 1.45714 A26 1.95443 0.00041 0.00000 0.00375 0.00287 1.95730 A27 1.69270 0.00136 0.00000 -0.00415 -0.00342 1.68928 A28 0.74087 0.00035 0.00000 0.00403 0.00394 0.74481 A29 2.37352 0.00080 0.00000 0.00961 0.00844 2.38196 A30 1.37402 -0.00043 0.00000 0.00373 0.00384 1.37786 A31 1.41035 0.00196 0.00000 -0.01968 -0.01918 1.39117 A32 1.76343 0.00068 0.00000 0.01836 0.01787 1.78130 A33 1.24185 -0.00032 0.00000 -0.01943 -0.01942 1.22243 A34 2.13426 0.00185 0.00000 -0.01138 -0.01116 2.12310 A35 2.04912 0.00075 0.00000 0.00077 0.00127 2.05039 A36 2.09801 -0.00406 0.00000 0.00154 0.00163 2.09964 A37 2.00031 0.00295 0.00000 0.00188 0.00144 2.00175 A38 1.85945 0.00018 0.00000 -0.02820 -0.02883 1.83062 A39 1.79208 0.00099 0.00000 0.01949 0.01914 1.81122 A40 0.71496 -0.00032 0.00000 -0.00748 -0.00737 0.70759 A41 1.68418 0.00067 0.00000 -0.04757 -0.04805 1.63613 A42 1.21846 0.00010 0.00000 0.00554 0.00670 1.22516 A43 2.21311 0.00096 0.00000 0.02501 0.02411 2.23722 A44 2.24995 0.00040 0.00000 -0.02180 -0.02392 2.22602 A45 1.38128 -0.00043 0.00000 -0.05375 -0.05331 1.32798 A46 1.49991 0.00134 0.00000 0.03579 0.03632 1.53622 A47 2.04884 0.00078 0.00000 0.01636 0.01552 2.06436 A48 2.16150 -0.00212 0.00000 0.00772 0.00893 2.17043 A49 1.93427 0.00089 0.00000 -0.00725 -0.00792 1.92634 A50 1.97879 -0.00165 0.00000 0.00472 0.00472 1.98350 A51 2.13175 -0.00132 0.00000 0.00555 0.00444 2.13620 A52 1.85384 0.00057 0.00000 -0.00072 -0.00072 1.85312 A53 1.93319 0.00004 0.00000 0.00380 0.00380 1.93700 A54 1.93170 -0.00102 0.00000 -0.00332 -0.00332 1.92837 A55 1.90935 0.00014 0.00000 -0.00182 -0.00182 1.90753 A56 1.92436 0.00020 0.00000 0.00348 0.00348 1.92784 A57 1.91077 0.00010 0.00000 -0.00133 -0.00133 1.90944 A58 1.83587 -0.00018 0.00000 0.00888 0.00990 1.84578 A59 1.94126 -0.00141 0.00000 -0.02158 -0.02385 1.91741 A60 1.94465 -0.00014 0.00000 -0.00550 -0.00534 1.93931 A61 1.90753 -0.00002 0.00000 -0.00702 -0.00680 1.90072 A62 1.92243 0.00013 0.00000 0.00084 0.00079 1.92323 A63 1.91079 0.00155 0.00000 0.02340 0.02426 1.93506 A64 1.73638 0.00124 0.00000 -0.03294 -0.03498 1.70140 D1 -0.04200 -0.00005 0.00000 -0.01511 -0.01517 -0.05717 D2 2.86123 -0.00039 0.00000 0.01146 0.01067 2.87190 D3 -2.94595 0.00083 0.00000 0.01603 0.01640 -2.92956 D4 -0.04272 0.00049 0.00000 0.04260 0.04223 -0.00049 D5 0.05837 -0.00003 0.00000 0.01807 0.01796 0.07633 D6 2.75834 -0.00004 0.00000 -0.00059 -0.00060 2.75774 D7 -1.84849 0.00023 0.00000 0.02791 0.02778 -1.82070 D8 -1.94934 0.00012 0.00000 0.00403 0.00349 -1.94585 D9 2.96060 -0.00100 0.00000 -0.01236 -0.01283 2.94776 D10 -0.62263 -0.00102 0.00000 -0.03102 -0.03139 -0.65401 D11 1.05374 -0.00074 0.00000 -0.00252 -0.00301 1.05073 D12 0.95288 -0.00085 0.00000 -0.02639 -0.02730 0.92558 D13 0.58842 0.00136 0.00000 -0.03659 -0.03620 0.55223 D14 -2.96869 0.00048 0.00000 -0.02150 -0.02070 -2.98939 D15 -0.98462 0.00006 0.00000 -0.05560 -0.05465 -1.03928 D16 -0.86191 -0.00109 0.00000 -0.11031 -0.11055 -0.97246 D17 -2.06724 0.00258 0.00000 -0.00955 -0.00795 -2.07519 D18 -2.79160 0.00080 0.00000 -0.01290 -0.01314 -2.80474 D19 -0.06553 -0.00008 0.00000 0.00220 0.00235 -0.06318 D20 1.91854 -0.00051 0.00000 -0.03191 -0.03160 1.88694 D21 2.04125 -0.00166 0.00000 -0.08661 -0.08750 1.95375 D22 0.83593 0.00202 0.00000 0.01414 0.01510 0.85103 D23 -0.89073 0.00088 0.00000 0.03658 0.03688 -0.85386 D24 1.31866 -0.00288 0.00000 0.03762 0.03804 1.35671 D25 0.85930 0.00125 0.00000 0.09559 0.09623 0.95554 D26 -1.43539 0.00307 0.00000 0.09072 0.09075 -1.34463 D27 1.96512 -0.00166 0.00000 0.04268 0.04276 2.00789 D28 -0.32957 0.00015 0.00000 0.03780 0.03728 -0.29228 D29 1.71010 0.00180 0.00000 -0.04671 -0.04571 1.66439 D30 -0.35683 0.00040 0.00000 -0.03643 -0.03671 -0.39355 D31 -2.23810 0.00010 0.00000 -0.04724 -0.04698 -2.28508 D32 -0.23553 -0.00110 0.00000 -0.07855 -0.07843 -0.31396 D33 -0.58042 -0.00055 0.00000 -0.09323 -0.09323 -0.67366 D34 -0.00298 0.00046 0.00000 -0.04900 -0.04833 -0.05131 D35 -0.43936 0.00042 0.00000 -0.03083 -0.03032 -0.46968 D36 0.04535 0.00035 0.00000 -0.08848 -0.08796 -0.04261 D37 -1.67155 0.00002 0.00000 -0.01184 -0.01099 -1.68255 D38 2.06255 0.00053 0.00000 -0.04248 -0.04221 2.02034 D39 -0.05671 -0.00001 0.00000 -0.07035 -0.07025 -0.12697 D40 -0.49310 -0.00006 0.00000 -0.05218 -0.05224 -0.54534 D41 -0.00838 -0.00012 0.00000 -0.10984 -0.10988 -0.11827 D42 -1.72529 -0.00046 0.00000 -0.03319 -0.03292 -1.75821 D43 2.00882 0.00005 0.00000 -0.06383 -0.06413 1.94468 D44 0.43786 0.00077 0.00000 -0.04303 -0.04266 0.39520 D45 0.00148 0.00073 0.00000 -0.02486 -0.02465 -0.02317 D46 0.48619 0.00066 0.00000 -0.08252 -0.08229 0.40390 D47 -1.23071 0.00032 0.00000 -0.00588 -0.00532 -1.23604 D48 2.50339 0.00083 0.00000 -0.03651 -0.03654 2.46685 D49 1.73567 0.00078 0.00000 -0.05601 -0.05589 1.67978 D50 1.29929 0.00074 0.00000 -0.03785 -0.03788 1.26141 D51 1.78400 0.00067 0.00000 -0.09550 -0.09552 1.68848 D52 0.06710 0.00033 0.00000 -0.01886 -0.01856 0.04854 D53 -2.48198 0.00085 0.00000 -0.04949 -0.04977 -2.53175 D54 -1.97085 0.00109 0.00000 -0.04748 -0.04715 -2.01799 D55 -2.40723 0.00104 0.00000 -0.02932 -0.02913 -2.43637 D56 -1.92252 0.00097 0.00000 -0.08697 -0.08678 -2.00929 D57 2.64376 0.00064 0.00000 -0.01033 -0.00981 2.63395 D58 0.09469 0.00115 0.00000 -0.04096 -0.04103 0.05366 D59 2.77588 0.00113 0.00000 -0.00576 -0.00572 2.77016 D60 2.46198 0.00002 0.00000 -0.00215 -0.00172 2.46026 D61 2.62698 0.00239 0.00000 -0.02279 -0.02279 2.60419 D62 -1.40405 0.00068 0.00000 -0.00341 -0.00389 -1.40793 D63 1.18747 0.00038 0.00000 0.00457 0.00457 1.19204 D64 1.00616 0.00033 0.00000 -0.00578 -0.00668 0.99948 D65 1.21672 0.00002 0.00000 -0.03372 -0.03488 1.18184 D66 1.27037 0.00106 0.00000 0.01703 0.01578 1.28615 D67 -1.09074 0.00057 0.00000 0.01014 0.00961 -1.08113 D68 2.61005 0.00100 0.00000 -0.02537 -0.02595 2.58410 D69 -3.13132 -0.00035 0.00000 0.11354 0.11354 -3.01779 D70 -1.05966 0.00017 0.00000 0.11298 0.11298 -0.94668 D71 1.06300 -0.00037 0.00000 0.11162 0.11162 1.17462 D72 2.83543 0.00029 0.00000 -0.06823 -0.06849 2.76694 D73 -1.38459 -0.00056 0.00000 -0.08253 -0.08308 -1.46768 D74 0.75268 0.00033 0.00000 -0.07167 -0.07255 0.68013 D75 0.70487 0.00183 0.00000 0.07757 0.07617 0.78104 D76 2.72430 0.00079 0.00000 0.07176 0.07075 2.79505 D77 -1.45184 0.00189 0.00000 0.08289 0.08257 -1.36927 Item Value Threshold Converged? Maximum Force 0.005212 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.270431 0.001800 NO RMS Displacement 0.052867 0.001200 NO Predicted change in Energy=-1.133707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278377 1.568678 -0.003416 2 1 0 -2.266569 1.622830 -0.418273 3 6 0 -0.517556 0.423298 -0.243069 4 1 0 -0.961044 -0.388337 -0.787836 5 6 0 -0.689564 2.723517 0.465258 6 1 0 -1.241935 3.641196 0.476993 7 1 0 0.100491 2.664116 1.175786 8 6 0 0.828132 0.440976 -0.012691 9 1 0 1.270533 1.046028 0.764700 10 1 0 1.437325 -0.393681 -0.329455 11 6 0 0.724846 3.199445 -1.072377 12 6 0 1.494205 2.114292 -1.423196 13 1 0 1.151692 3.908688 -0.396511 14 1 0 2.463296 2.008348 -0.968604 15 8 0 -0.203119 3.742932 -1.990701 16 8 0 1.479947 1.513752 -2.680476 17 6 0 0.398063 4.622687 -2.972408 18 1 0 -0.419881 5.063263 -3.522376 19 1 0 0.970425 5.408020 -2.491186 20 1 0 1.042215 4.064422 -3.636344 21 6 0 0.293412 0.897326 -3.231220 22 1 0 0.445279 0.871989 -4.299663 23 1 0 0.202816 -0.117664 -2.865670 24 1 0 -0.587489 1.470719 -2.994269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073108 0.000000 3 C 1.395771 2.128055 0.000000 4 H 2.132117 2.426060 1.073408 0.000000 5 C 1.378408 2.116384 2.412948 3.365647 0.000000 6 H 2.127781 2.434169 3.376105 4.232710 1.071162 7 H 2.119382 3.037808 2.723306 3.781553 1.064221 8 C 2.389389 3.337432 1.365380 2.118906 2.782414 9 H 2.712952 3.774019 2.144913 3.073713 2.597232 10 H 3.366333 4.218179 2.120490 2.441786 3.856442 11 C 2.795530 3.444145 3.152508 3.974339 2.142752 12 C 3.162385 3.923624 2.880858 3.563016 2.950637 13 H 3.396382 4.112193 3.867541 4.804291 2.353190 14 H 3.889090 4.777354 3.453153 4.183645 3.536658 15 O 3.135740 3.350401 3.764712 4.369064 2.703252 16 O 3.844220 4.377881 3.334676 3.627460 4.008236 17 C 4.577373 4.756366 5.091416 5.632929 4.075210 18 H 5.033113 4.988215 5.682664 6.122950 4.631238 19 H 5.097711 5.394697 5.667060 6.342691 4.324660 20 H 4.981170 5.221628 5.215839 5.652796 4.649755 21 C 3.652391 3.872019 3.132319 3.032609 4.238533 22 H 4.681251 4.794066 4.193367 3.987367 5.236458 23 H 3.637332 3.888050 2.773015 2.396920 4.468079 24 H 3.071177 3.078669 2.944670 2.909292 3.680795 6 7 8 9 10 6 H 0.000000 7 H 1.801418 0.000000 8 C 3.842705 2.623793 0.000000 9 H 3.623558 2.038676 1.079881 0.000000 10 H 4.910095 3.661011 1.080791 1.815973 0.000000 11 C 2.542425 2.393875 2.956815 2.882678 3.737662 12 C 3.664508 2.999909 2.287611 2.445017 2.736683 13 H 2.562033 2.264090 3.503860 3.091498 4.312362 14 H 4.299382 3.257498 2.458493 2.313674 2.689028 15 O 2.679367 3.358968 3.984836 4.127612 4.749986 16 O 4.680201 4.254057 2.948354 3.483082 3.027774 17 C 3.943513 4.596963 5.141167 5.245920 5.764479 18 H 4.323541 5.300889 5.936410 6.113485 6.589553 19 H 4.101986 4.661811 5.552901 5.451407 6.208930 20 H 4.723982 5.099441 5.128942 5.341537 5.564738 21 C 4.861786 4.751891 3.294406 4.116340 3.375719 22 H 5.773357 5.771581 4.325561 5.134112 4.283530 23 H 5.233521 4.907356 2.973649 3.959013 2.834181 24 H 4.145954 4.391683 3.457479 4.214553 3.831069 11 12 13 14 15 11 C 0.000000 12 C 1.375698 0.000000 13 H 1.068652 2.095532 0.000000 14 H 2.109903 1.075647 2.378842 0.000000 15 O 1.414149 2.419802 2.098673 3.341143 0.000000 16 O 2.449025 1.393415 3.325653 2.035217 2.877108 17 C 2.396356 3.145414 2.777228 3.887826 1.448840 18 H 3.284313 4.094718 3.684280 4.915991 2.033787 19 H 2.636500 3.501941 2.582347 4.013065 2.097667 20 H 2.724487 2.984179 3.245420 3.655646 2.088624 21 C 3.185355 2.488345 4.223804 3.325989 3.143709 22 H 3.988807 3.304183 4.995513 4.057051 3.740861 23 H 3.806787 2.954665 4.817533 3.637109 3.979266 24 H 2.899032 2.686243 3.964441 3.701304 2.513532 16 17 18 19 20 16 O 0.000000 17 C 3.304720 0.000000 18 H 4.113050 1.079632 0.000000 19 H 3.932019 1.084399 1.764982 0.000000 20 H 2.758842 1.080464 1.774373 1.766861 0.000000 21 C 1.446086 3.735806 4.236577 4.620861 3.279531 22 H 2.025874 3.978890 4.349650 4.911410 3.314808 23 H 2.080115 4.745571 5.259375 5.591302 4.334556 24 H 2.091557 3.302529 3.635019 4.264098 3.129774 21 22 23 24 21 C 0.000000 22 H 1.079479 0.000000 23 H 1.082609 1.759130 0.000000 24 H 1.077456 1.768937 1.778786 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.616858 1.128344 0.898067 2 1 0 1.476752 1.315334 1.945429 3 6 0 2.171215 -0.091760 0.507923 4 1 0 2.488945 -0.782169 1.265939 5 6 0 0.971545 1.935756 -0.013889 6 1 0 0.399509 2.776188 0.323506 7 1 0 1.343336 2.013705 -1.008002 8 6 0 2.075782 -0.496555 -0.792576 9 1 0 2.062520 0.204779 -1.613610 10 1 0 2.377252 -1.497799 -1.065953 11 6 0 -0.630077 0.692463 -0.707011 12 6 0 -0.194275 -0.561488 -1.067880 13 1 0 -0.783769 1.404929 -1.488541 14 1 0 0.013264 -0.749566 -2.106423 15 8 0 -1.470252 0.859410 0.418179 16 8 0 -0.572565 -1.739900 -0.427689 17 6 0 -2.864378 0.569741 0.150520 18 1 0 -3.406818 0.854651 1.039446 19 1 0 -3.226665 1.149211 -0.691432 20 1 0 -2.999586 -0.482671 -0.053315 21 6 0 -0.273668 -1.996004 0.963799 22 1 0 -0.980530 -2.747259 1.281978 23 1 0 0.728303 -2.395191 1.057308 24 1 0 -0.387991 -1.103200 1.556034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6757809 1.1749907 0.8860534 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.4171822904 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.081727242 A.U. after 13 cycles Convg = 0.6987D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002959205 0.007045523 -0.000770638 2 1 -0.000430678 0.000278668 -0.000001206 3 6 0.000370675 0.007039260 0.006779412 4 1 0.001094141 0.000196264 0.000336817 5 6 -0.007362274 -0.008413663 -0.005172640 6 1 -0.001488234 0.000489746 -0.000311046 7 1 0.004852501 0.000178293 0.003840263 8 6 0.011381700 -0.007172772 -0.001460021 9 1 -0.004713107 -0.003814313 -0.004826130 10 1 -0.001973767 0.003424488 0.001936192 11 6 -0.000968049 -0.002617901 -0.003712274 12 6 0.005091498 -0.001611879 0.003059875 13 1 0.002632176 0.002768431 0.001525898 14 1 -0.004349669 0.000324800 -0.001392176 15 8 -0.001346836 -0.002806067 0.000836815 16 8 -0.000276307 0.002251512 -0.001692925 17 6 -0.000308745 -0.001354852 -0.000748243 18 1 0.000466293 -0.000468710 -0.000571906 19 1 -0.000075228 -0.000037113 0.000106176 20 1 0.000553967 -0.000082885 0.000167418 21 6 0.001235302 0.001391489 0.002217362 22 1 0.000424516 0.000911450 -0.000182351 23 1 -0.001615850 0.002516435 -0.000228644 24 1 -0.000234818 -0.000436207 0.000263971 ------------------------------------------------------------------- Cartesian Forces: Max 0.011381700 RMS 0.003226445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007596377 RMS 0.001740616 Search for a saddle point. Step number 32 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04663 -0.00601 0.00037 0.00156 0.00552 Eigenvalues --- 0.00779 0.00910 0.00930 0.01206 0.01336 Eigenvalues --- 0.01619 0.01951 0.01969 0.02399 0.02751 Eigenvalues --- 0.02797 0.03261 0.04094 0.04289 0.04896 Eigenvalues --- 0.05523 0.05821 0.06284 0.06843 0.07073 Eigenvalues --- 0.07561 0.08495 0.09040 0.10244 0.10691 Eigenvalues --- 0.11066 0.11178 0.12030 0.12893 0.13922 Eigenvalues --- 0.14004 0.14367 0.15201 0.15913 0.17178 Eigenvalues --- 0.21475 0.22178 0.25250 0.27080 0.27810 Eigenvalues --- 0.28653 0.29148 0.30386 0.31536 0.32450 Eigenvalues --- 0.34673 0.35287 0.37678 0.37779 0.39207 Eigenvalues --- 0.39412 0.39989 0.40291 0.40505 0.41151 Eigenvalues --- 0.42483 0.42925 0.44969 0.50036 0.80837 Eigenvalues --- 2.37547 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.40424 -0.36005 -0.31420 -0.29040 -0.24072 D6 R15 R17 D18 D10 1 -0.22006 -0.18545 -0.15875 0.15547 -0.15330 RFO step: Lambda0=1.616512218D-05 Lambda=-6.78279839D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.05995668 RMS(Int)= 0.00309017 Iteration 2 RMS(Cart)= 0.00360767 RMS(Int)= 0.00066829 Iteration 3 RMS(Cart)= 0.00000955 RMS(Int)= 0.00066825 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02788 0.00041 0.00000 -0.00075 -0.00075 2.02713 R2 2.63763 0.00113 0.00000 -0.00434 -0.00422 2.63341 R3 2.60481 -0.00760 0.00000 -0.02942 -0.02993 2.57488 R4 2.02845 -0.00077 0.00000 0.00247 0.00247 2.03091 R5 2.58019 0.00162 0.00000 0.01110 0.01174 2.59193 R6 2.02420 -0.00025 0.00000 -0.00937 -0.00919 2.01501 R7 2.01109 0.00496 0.00000 0.01569 0.01518 2.02627 R8 4.04921 0.00092 0.00000 -0.04259 -0.04286 4.00636 R9 4.44688 0.00119 0.00000 -0.05357 -0.05389 4.39299 R10 4.80449 0.00162 0.00000 -0.03668 -0.03643 4.76805 R11 4.52377 0.00073 0.00000 -0.05229 -0.05262 4.47115 R12 2.04068 -0.00672 0.00000 -0.03201 -0.03185 2.00883 R13 2.04240 -0.00309 0.00000 -0.02214 -0.02168 2.02072 R14 4.32296 -0.00033 0.00000 0.03902 0.03864 4.36160 R15 4.64588 -0.00201 0.00000 0.00965 0.01038 4.65626 R16 5.61938 0.00024 0.00000 0.15938 0.15926 5.77864 R17 4.62041 -0.00041 0.00000 0.02491 0.02508 4.64549 R18 5.17158 -0.00083 0.00000 0.07559 0.07522 5.24680 R19 2.59969 -0.00249 0.00000 0.00929 0.00911 2.60881 R20 2.01946 0.00293 0.00000 0.01236 0.01258 2.03204 R21 2.67235 -0.00122 0.00000 0.00456 0.00456 2.67692 R22 2.03268 -0.00278 0.00000 -0.01621 -0.01588 2.01680 R23 2.63317 -0.00270 0.00000 -0.01363 -0.01333 2.61985 R24 2.73791 -0.00021 0.00000 -0.00128 -0.00128 2.73663 R25 2.73271 -0.00265 0.00000 -0.00943 -0.00963 2.72307 R26 2.04021 -0.00025 0.00000 -0.00029 -0.00029 2.03991 R27 2.04922 -0.00002 0.00000 0.00054 0.00054 2.04976 R28 2.04178 0.00027 0.00000 -0.00011 -0.00011 2.04167 R29 2.03992 0.00022 0.00000 0.00039 0.00039 2.04031 R30 2.04583 -0.00032 0.00000 -0.00123 -0.00088 2.04495 R31 2.03610 0.00002 0.00000 -0.00119 -0.00119 2.03490 A1 2.06802 0.00135 0.00000 0.00164 0.00197 2.06999 A2 2.07434 0.00090 0.00000 0.01480 0.01569 2.09003 A3 2.10952 -0.00246 0.00000 -0.01542 -0.01671 2.09281 A4 2.07421 -0.00225 0.00000 -0.03797 -0.03798 2.03622 A5 2.09166 0.00566 0.00000 0.08623 0.08587 2.17753 A6 2.09742 -0.00359 0.00000 -0.05708 -0.05737 2.04005 A7 2.09579 -0.00053 0.00000 0.00009 0.00097 2.09676 A8 2.09136 0.00059 0.00000 -0.00513 -0.00563 2.08573 A9 1.79678 0.00027 0.00000 0.00564 0.00517 1.80195 A10 2.25451 0.00104 0.00000 0.00812 0.00701 2.26152 A11 2.00791 0.00015 0.00000 0.00564 0.00527 2.01318 A12 1.54682 -0.00031 0.00000 0.01987 0.01992 1.56674 A13 1.25743 -0.00112 0.00000 -0.03173 -0.03145 1.22598 A14 2.13233 -0.00065 0.00000 -0.02217 -0.02171 2.11062 A15 2.08987 0.00165 0.00000 0.01122 0.01125 2.10112 A16 1.76440 -0.00242 0.00000 -0.02840 -0.02943 1.73497 A17 2.21201 -0.00300 0.00000 -0.03591 -0.03722 2.17478 A18 1.19010 -0.00080 0.00000 0.02666 0.02616 1.21626 A19 1.99629 -0.00086 0.00000 0.00940 0.00897 2.00525 A20 1.21346 0.00093 0.00000 -0.00127 -0.00149 1.21197 A21 2.65106 -0.00056 0.00000 -0.02588 -0.02653 2.62453 A22 1.57429 0.00118 0.00000 0.04054 0.04110 1.61540 A23 1.25798 0.00235 0.00000 0.00567 0.00666 1.26464 A24 1.16699 -0.00185 0.00000 -0.02573 -0.02628 1.14071 A25 1.45714 -0.00135 0.00000 -0.02759 -0.02810 1.42904 A26 1.95730 0.00233 0.00000 0.04435 0.04336 2.00066 A27 1.68928 -0.00014 0.00000 -0.02175 -0.02136 1.66792 A28 0.74481 0.00074 0.00000 0.00984 0.00978 0.75459 A29 2.38196 0.00208 0.00000 0.04145 0.03964 2.42160 A30 1.37786 -0.00088 0.00000 0.00774 0.00730 1.38516 A31 1.39117 0.00133 0.00000 -0.03866 -0.03765 1.35352 A32 1.78130 0.00161 0.00000 0.05599 0.05485 1.83615 A33 1.22243 -0.00069 0.00000 -0.03147 -0.03128 1.19115 A34 2.12310 0.00162 0.00000 -0.02119 -0.02143 2.10168 A35 2.05039 0.00105 0.00000 0.00440 0.00448 2.05487 A36 2.09964 -0.00446 0.00000 -0.00398 -0.00336 2.09628 A37 2.00175 0.00292 0.00000 -0.00849 -0.00918 1.99257 A38 1.83062 -0.00040 0.00000 -0.01074 -0.01148 1.81914 A39 1.81122 0.00264 0.00000 0.02609 0.02580 1.83702 A40 0.70759 -0.00193 0.00000 -0.01695 -0.01684 0.69074 A41 1.63613 0.00169 0.00000 0.00017 -0.00029 1.63584 A42 1.22516 0.00006 0.00000 -0.00871 -0.00869 1.21647 A43 2.23722 0.00121 0.00000 0.01847 0.01800 2.25521 A44 2.22602 -0.00106 0.00000 -0.02452 -0.02524 2.20078 A45 1.32798 0.00016 0.00000 0.00419 0.00463 1.33261 A46 1.53622 0.00317 0.00000 0.03532 0.03464 1.57087 A47 2.06436 0.00224 0.00000 0.00324 0.00286 2.06722 A48 2.17043 -0.00410 0.00000 -0.02994 -0.02902 2.14140 A49 1.92634 0.00135 0.00000 0.02763 0.02734 1.95369 A50 1.98350 -0.00241 0.00000 0.00693 0.00693 1.99043 A51 2.13620 -0.00239 0.00000 -0.02358 -0.02453 2.11167 A52 1.85312 0.00077 0.00000 0.00012 0.00012 1.85324 A53 1.93700 -0.00026 0.00000 0.00050 0.00050 1.93750 A54 1.92837 -0.00028 0.00000 0.00327 0.00327 1.93165 A55 1.90753 0.00024 0.00000 0.00047 0.00047 1.90799 A56 1.92784 -0.00025 0.00000 -0.00054 -0.00054 1.92730 A57 1.90944 -0.00020 0.00000 -0.00370 -0.00370 1.90574 A58 1.84578 -0.00148 0.00000 0.00099 0.00232 1.84809 A59 1.91741 0.00041 0.00000 -0.00097 -0.00417 1.91324 A60 1.93931 0.00081 0.00000 0.00800 0.00834 1.94764 A61 1.90072 0.00087 0.00000 0.00442 0.00473 1.90545 A62 1.92323 0.00005 0.00000 -0.01008 -0.01013 1.91310 A63 1.93506 -0.00068 0.00000 -0.00226 -0.00100 1.93406 A64 1.70140 -0.00009 0.00000 -0.06526 -0.06723 1.63416 D1 -0.05717 0.00039 0.00000 0.01564 0.01505 -0.04212 D2 2.87190 -0.00098 0.00000 -0.03806 -0.03938 2.83252 D3 -2.92956 0.00113 0.00000 0.00899 0.00858 -2.92098 D4 -0.00049 -0.00024 0.00000 -0.04472 -0.04584 -0.04633 D5 0.07633 -0.00011 0.00000 -0.00339 -0.00353 0.07280 D6 2.75774 0.00044 0.00000 -0.00046 -0.00068 2.75706 D7 -1.82070 -0.00074 0.00000 -0.01263 -0.01318 -1.83389 D8 -1.94585 -0.00005 0.00000 -0.04483 -0.04567 -1.99152 D9 2.94776 -0.00079 0.00000 0.00128 0.00087 2.94863 D10 -0.65401 -0.00024 0.00000 0.00421 0.00371 -0.65030 D11 1.05073 -0.00142 0.00000 -0.00796 -0.00879 1.04194 D12 0.92558 -0.00073 0.00000 -0.04016 -0.04127 0.88431 D13 0.55223 0.00105 0.00000 0.04001 0.04033 0.59255 D14 -2.98939 0.00127 0.00000 0.03770 0.03806 -2.95133 D15 -1.03928 0.00125 0.00000 0.06171 0.06146 -0.97782 D16 -0.97246 0.00201 0.00000 0.07906 0.07826 -0.89420 D17 -2.07519 0.00238 0.00000 0.06299 0.06407 -2.01112 D18 -2.80474 -0.00016 0.00000 -0.01175 -0.01177 -2.81651 D19 -0.06318 0.00007 0.00000 -0.01407 -0.01403 -0.07721 D20 1.88694 0.00005 0.00000 0.00995 0.00936 1.89630 D21 1.95375 0.00081 0.00000 0.02730 0.02616 1.97991 D22 0.85103 0.00118 0.00000 0.01123 0.01197 0.86300 D23 -0.85386 -0.00028 0.00000 0.05815 0.05774 -0.79611 D24 1.35671 -0.00453 0.00000 0.06055 0.06037 1.41708 D25 0.95554 -0.00399 0.00000 -0.03664 -0.03683 0.91871 D26 -1.34463 -0.00044 0.00000 -0.01026 -0.01075 -1.35538 D27 2.00789 -0.00434 0.00000 0.00001 0.00008 2.00797 D28 -0.29228 -0.00079 0.00000 0.02639 0.02616 -0.26613 D29 1.66439 -0.00143 0.00000 -0.11143 -0.11129 1.55310 D30 -0.39355 0.00183 0.00000 -0.09978 -0.09962 -0.49316 D31 -2.28508 -0.00055 0.00000 -0.12320 -0.12278 -2.40786 D32 -0.31396 -0.00005 0.00000 -0.07482 -0.07366 -0.38763 D33 -0.67366 0.00085 0.00000 -0.07195 -0.07094 -0.74459 D34 -0.05131 -0.00102 0.00000 -0.05033 -0.04994 -0.10125 D35 -0.46968 -0.00034 0.00000 -0.04354 -0.04331 -0.51299 D36 -0.04261 0.00035 0.00000 -0.03932 -0.03907 -0.08168 D37 -1.68255 -0.00105 0.00000 -0.03325 -0.03282 -1.71537 D38 2.02034 -0.00051 0.00000 -0.04433 -0.04413 1.97621 D39 -0.12697 -0.00114 0.00000 -0.08654 -0.08683 -0.21380 D40 -0.54534 -0.00046 0.00000 -0.07975 -0.08020 -0.62554 D41 -0.11827 0.00024 0.00000 -0.07553 -0.07596 -0.19422 D42 -1.75821 -0.00116 0.00000 -0.06946 -0.06970 -1.82791 D43 1.94468 -0.00062 0.00000 -0.08054 -0.08102 1.86366 D44 0.39520 0.00026 0.00000 -0.02737 -0.02656 0.36864 D45 -0.02317 0.00093 0.00000 -0.02058 -0.01993 -0.04310 D46 0.40390 0.00163 0.00000 -0.01637 -0.01569 0.38821 D47 -1.23604 0.00023 0.00000 -0.01030 -0.00944 -1.24548 D48 2.46685 0.00077 0.00000 -0.02137 -0.02075 2.44610 D49 1.67978 0.00032 0.00000 -0.03578 -0.03560 1.64418 D50 1.26141 0.00100 0.00000 -0.02899 -0.02897 1.23244 D51 1.68848 0.00169 0.00000 -0.02477 -0.02473 1.66375 D52 0.04854 0.00029 0.00000 -0.01870 -0.01848 0.03006 D53 -2.53175 0.00083 0.00000 -0.02978 -0.02979 -2.56155 D54 -2.01799 0.00035 0.00000 -0.05396 -0.05376 -2.07176 D55 -2.43637 0.00103 0.00000 -0.04717 -0.04713 -2.48350 D56 -2.00929 0.00172 0.00000 -0.04295 -0.04289 -2.05218 D57 2.63395 0.00032 0.00000 -0.03688 -0.03664 2.59731 D58 0.05366 0.00086 0.00000 -0.04796 -0.04795 0.00570 D59 2.77016 0.00068 0.00000 -0.01236 -0.01226 2.75790 D60 2.46026 -0.00038 0.00000 0.00213 0.00233 2.46259 D61 2.60419 0.00225 0.00000 -0.03998 -0.03947 2.56472 D62 -1.40793 0.00135 0.00000 0.02508 0.02450 -1.38344 D63 1.19204 0.00090 0.00000 0.01121 0.01098 1.20302 D64 0.99948 0.00017 0.00000 -0.00947 -0.01120 0.98828 D65 1.18184 -0.00026 0.00000 -0.01756 -0.01857 1.16327 D66 1.28615 -0.00013 0.00000 -0.01866 -0.02046 1.26569 D67 -1.08113 0.00101 0.00000 0.00120 0.00051 -1.08062 D68 2.58410 0.00110 0.00000 -0.00406 -0.00477 2.57933 D69 -3.01779 -0.00105 0.00000 0.07401 0.07401 -2.94378 D70 -0.94668 -0.00044 0.00000 0.07491 0.07491 -0.87177 D71 1.17462 -0.00105 0.00000 0.07278 0.07278 1.24740 D72 2.76694 -0.00039 0.00000 -0.10749 -0.10779 2.65915 D73 -1.46768 0.00002 0.00000 -0.10223 -0.10305 -1.57073 D74 0.68013 0.00000 0.00000 -0.10032 -0.10154 0.57859 D75 0.78104 0.00147 0.00000 0.09383 0.09256 0.87359 D76 2.79505 0.00041 0.00000 0.09697 0.09568 2.89073 D77 -1.36927 0.00062 0.00000 0.08590 0.08555 -1.28372 Item Value Threshold Converged? Maximum Force 0.007596 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 0.314101 0.001800 NO RMS Displacement 0.059757 0.001200 NO Predicted change in Energy=-3.056464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284713 1.566541 -0.035537 2 1 0 -2.258257 1.566296 -0.486007 3 6 0 -0.476966 0.441813 -0.192002 4 1 0 -0.901612 -0.385911 -0.730108 5 6 0 -0.741597 2.737784 0.400129 6 1 0 -1.307996 3.640075 0.354774 7 1 0 0.030568 2.717413 1.143822 8 6 0 0.878964 0.418057 0.013312 9 1 0 1.328312 1.020045 0.765457 10 1 0 1.457329 -0.428329 -0.290933 11 6 0 0.719083 3.173589 -1.073371 12 6 0 1.509341 2.100953 -1.435009 13 1 0 1.126889 3.882846 -0.375560 14 1 0 2.473980 2.006795 -0.988222 15 8 0 -0.188869 3.733476 -2.005465 16 8 0 1.465568 1.530710 -2.697906 17 6 0 0.427831 4.619833 -2.970467 18 1 0 -0.381676 5.124143 -3.476075 19 1 0 1.056253 5.354105 -2.478049 20 1 0 1.023003 4.059683 -3.677060 21 6 0 0.257736 0.922920 -3.196081 22 1 0 0.303210 1.012892 -4.271050 23 1 0 0.240900 -0.125235 -2.927538 24 1 0 -0.620140 1.426345 -2.828054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072711 0.000000 3 C 1.393539 2.126946 0.000000 4 H 2.107431 2.389808 1.074713 0.000000 5 C 1.362568 2.111369 2.385820 3.325735 0.000000 6 H 2.110078 2.431145 3.349397 4.189354 1.066299 7 H 2.108402 3.036466 2.687075 3.743153 1.072256 8 C 2.450082 3.377858 1.371592 2.090332 2.856042 9 H 2.787140 3.837711 2.123702 3.030840 2.714519 10 H 3.400519 4.221630 2.123307 2.399850 3.916263 11 C 2.770362 3.434085 3.109654 3.926133 2.120074 12 C 3.170309 3.921894 2.871102 3.534695 2.973215 13 H 3.361058 4.103391 3.800889 4.739495 2.324672 14 H 3.902462 4.779155 3.433835 4.145635 3.577960 15 O 3.126835 3.359730 3.769177 4.370799 2.661539 16 O 3.827995 4.331355 3.352416 3.626183 3.990793 17 C 4.568284 4.765679 5.098468 5.643058 4.033681 18 H 5.030836 5.012019 5.720002 6.178298 4.566093 19 H 5.078547 5.413105 5.630932 6.311602 4.285010 20 H 4.980161 5.212146 5.242568 5.670271 4.635158 21 C 3.575254 3.753486 3.129815 3.022937 4.150316 22 H 4.557148 4.603685 4.192068 3.993308 5.087905 23 H 3.681477 3.881770 2.884447 2.490378 4.498394 24 H 2.873928 2.861503 2.817547 2.786553 3.486515 6 7 8 9 10 6 H 0.000000 7 H 1.807112 0.000000 8 C 3.909065 2.699049 0.000000 9 H 3.739430 2.169874 1.063027 0.000000 10 H 4.961439 3.740302 1.069318 1.797329 0.000000 11 C 2.523145 2.366029 2.966378 2.896584 3.759126 12 C 3.675542 3.035978 2.308061 2.458289 2.776487 13 H 2.553624 2.206508 3.495347 3.088385 4.324648 14 H 4.332965 3.319767 2.463988 2.315518 2.729399 15 O 2.613790 3.316405 4.025882 4.164439 4.792725 16 O 4.632595 4.269234 2.988780 3.503499 3.103453 17 C 3.876887 4.550208 5.173140 5.265593 5.807212 18 H 4.211405 5.225489 5.992685 6.144775 6.660106 19 H 4.068472 4.595881 5.531987 5.420187 6.195231 20 H 4.676036 5.101717 5.186620 5.391527 5.638861 21 C 4.737407 4.701762 3.307720 4.104796 3.421226 22 H 5.558446 5.683358 4.363608 5.139775 4.387533 23 H 5.229744 4.969996 3.057923 4.016509 2.919462 24 H 3.937530 4.226828 3.367094 4.107903 3.767318 11 12 13 14 15 11 C 0.000000 12 C 1.380521 0.000000 13 H 1.075310 2.108043 0.000000 14 H 2.109104 1.067245 2.389472 0.000000 15 O 1.416563 2.423731 2.100029 3.332713 0.000000 16 O 2.428046 1.386363 3.322730 2.041218 2.840566 17 C 2.403211 3.141983 2.786642 3.865746 1.448163 18 H 3.284709 4.108719 3.664666 4.905307 2.033180 19 H 2.615618 3.446190 2.567110 3.928615 2.097643 20 H 2.767079 3.016611 3.307863 3.680968 2.090281 21 C 3.127979 2.460823 4.179944 3.310765 3.084841 22 H 3.881586 3.268295 4.908148 4.059192 3.574435 23 H 3.814294 2.965215 4.833455 3.645977 3.990560 24 H 2.815190 2.632558 3.886031 3.646297 2.487066 16 17 18 19 20 16 O 0.000000 17 C 3.270148 0.000000 18 H 4.114683 1.079476 0.000000 19 H 3.851523 1.084687 1.765383 0.000000 20 H 2.747783 1.080403 1.773864 1.764727 0.000000 21 C 1.440988 3.707695 4.258817 4.559452 3.264393 22 H 2.023362 3.836283 4.243046 4.756896 3.186512 23 H 2.072366 4.748943 5.314552 5.557879 4.322848 24 H 2.092370 3.364058 3.761715 4.284869 3.217950 21 22 23 24 21 C 0.000000 22 H 1.079685 0.000000 23 H 1.082140 1.761885 0.000000 24 H 1.076824 1.762315 1.777270 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.587116 1.148035 0.897541 2 1 0 1.456051 1.294868 1.952041 3 6 0 2.184914 -0.031325 0.457428 4 1 0 2.519065 -0.715066 1.216276 5 6 0 0.912027 1.937667 0.015878 6 1 0 0.307775 2.741279 0.370957 7 1 0 1.282517 2.049034 -0.984155 8 6 0 2.110821 -0.514777 -0.823996 9 1 0 2.079095 0.145841 -1.656224 10 1 0 2.444289 -1.505685 -1.048368 11 6 0 -0.611911 0.657454 -0.714450 12 6 0 -0.183252 -0.608591 -1.059733 13 1 0 -0.751587 1.371728 -1.506028 14 1 0 0.016874 -0.814789 -2.087568 15 8 0 -1.482294 0.836748 0.388698 16 8 0 -0.574585 -1.745744 -0.369992 17 6 0 -2.869330 0.535991 0.100858 18 1 0 -3.437510 0.902220 0.942474 19 1 0 -3.197769 1.041252 -0.801021 20 1 0 -3.012492 -0.528466 -0.016217 21 6 0 -0.247405 -1.918119 1.022735 22 1 0 -1.020740 -2.550765 1.431918 23 1 0 0.706996 -2.420231 1.112343 24 1 0 -0.235418 -0.977257 1.546361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7013996 1.1715922 0.8928357 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8224484874 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.080781694 A.U. after 13 cycles Convg = 0.3683D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001944356 -0.005661053 0.000264807 2 1 -0.000143314 -0.000393543 -0.000037804 3 6 -0.000040597 -0.012283668 -0.006391523 4 1 -0.000771764 -0.001035151 0.000601906 5 6 0.005230876 0.000506546 0.005688293 6 1 -0.001765289 0.004586917 -0.000484625 7 1 -0.000299005 0.000046013 0.000924033 8 6 -0.010905568 0.006998915 -0.000691390 9 1 0.003323619 0.004880482 0.004360093 10 1 0.000784330 -0.003120338 -0.001139805 11 6 0.004420527 0.003210230 -0.002474073 12 6 -0.004813333 0.008201923 0.005304760 13 1 0.002550027 -0.000715847 -0.002692046 14 1 0.001226001 -0.001814797 0.000319425 15 8 -0.001254815 -0.003048082 0.000583632 16 8 0.002228350 0.000574175 -0.000867680 17 6 0.000489019 -0.001263787 -0.000644278 18 1 0.000330465 -0.000408771 -0.000780795 19 1 -0.000489889 0.000084074 0.000094279 20 1 0.000504175 -0.000461690 0.000466083 21 6 -0.001585520 -0.000157612 -0.002589938 22 1 0.000298318 -0.000312387 -0.000357763 23 1 -0.001855565 0.001615915 0.000421191 24 1 0.000594596 -0.000028463 0.000123222 ------------------------------------------------------------------- Cartesian Forces: Max 0.012283668 RMS 0.003249534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008359614 RMS 0.001809428 Search for a saddle point. Step number 33 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04660 -0.00322 0.00094 0.00175 0.00598 Eigenvalues --- 0.00777 0.00913 0.01059 0.01201 0.01332 Eigenvalues --- 0.01620 0.01931 0.01966 0.02401 0.02767 Eigenvalues --- 0.02796 0.03275 0.04093 0.04329 0.05043 Eigenvalues --- 0.05667 0.05948 0.06341 0.06920 0.07170 Eigenvalues --- 0.07751 0.08680 0.09305 0.10243 0.10694 Eigenvalues --- 0.11126 0.11196 0.12007 0.13258 0.13909 Eigenvalues --- 0.14154 0.14477 0.15879 0.15922 0.17122 Eigenvalues --- 0.21470 0.22179 0.25636 0.27530 0.28073 Eigenvalues --- 0.28675 0.29293 0.30444 0.31533 0.32540 Eigenvalues --- 0.34653 0.35207 0.37682 0.37787 0.39405 Eigenvalues --- 0.39473 0.39992 0.40290 0.40504 0.41159 Eigenvalues --- 0.42850 0.43070 0.45200 0.50042 0.80891 Eigenvalues --- 2.38223 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.40242 -0.36097 -0.31930 -0.28770 -0.23520 D6 R15 R17 D18 D10 1 -0.21986 -0.18868 -0.16058 0.15499 -0.15309 RFO step: Lambda0=3.227622527D-05 Lambda=-3.28171814D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.05745350 RMS(Int)= 0.00401127 Iteration 2 RMS(Cart)= 0.00516233 RMS(Int)= 0.00084507 Iteration 3 RMS(Cart)= 0.00001867 RMS(Int)= 0.00084496 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02713 0.00015 0.00000 0.00025 0.00025 2.02739 R2 2.63341 -0.00118 0.00000 -0.00284 -0.00267 2.63074 R3 2.57488 0.00826 0.00000 0.00442 0.00424 2.57912 R4 2.03091 0.00080 0.00000 -0.00090 -0.00090 2.03001 R5 2.59193 -0.00337 0.00000 -0.00404 -0.00369 2.58824 R6 2.01501 0.00472 0.00000 0.00359 0.00377 2.01878 R7 2.02627 -0.00079 0.00000 -0.00029 -0.00030 2.02597 R8 4.00636 0.00038 0.00000 0.02487 0.02454 4.03090 R9 4.39299 0.00093 0.00000 0.02506 0.02481 4.41780 R10 4.76805 0.00082 0.00000 0.03384 0.03385 4.80190 R11 4.47115 0.00072 0.00000 0.02625 0.02621 4.49735 R12 2.00883 0.00708 0.00000 -0.00115 -0.00125 2.00758 R13 2.02072 0.00184 0.00000 0.00136 0.00199 2.02271 R14 4.36160 0.00094 0.00000 -0.03736 -0.03808 4.32352 R15 4.65626 0.00116 0.00000 -0.01058 -0.01025 4.64601 R16 5.77864 0.00056 0.00000 -0.23020 -0.23020 5.54844 R17 4.64549 -0.00026 0.00000 -0.04558 -0.04519 4.60030 R18 5.24680 0.00116 0.00000 -0.05007 -0.05058 5.19622 R19 2.60881 -0.00836 0.00000 -0.00006 -0.00025 2.60856 R20 2.03204 -0.00156 0.00000 -0.00123 -0.00085 2.03119 R21 2.67692 -0.00156 0.00000 -0.00321 -0.00321 2.67370 R22 2.01680 0.00000 0.00000 -0.00286 -0.00248 2.01432 R23 2.61985 0.00221 0.00000 0.00655 0.00701 2.62686 R24 2.73663 -0.00032 0.00000 0.00173 0.00173 2.73836 R25 2.72307 0.00225 0.00000 0.00136 0.00094 2.72401 R26 2.03991 -0.00007 0.00000 -0.00022 -0.00022 2.03969 R27 2.04976 -0.00018 0.00000 -0.00014 -0.00014 2.04962 R28 2.04167 0.00021 0.00000 0.00003 0.00003 2.04169 R29 2.04031 0.00034 0.00000 0.00009 0.00009 2.04040 R30 2.04495 0.00004 0.00000 -0.00779 -0.00700 2.03794 R31 2.03490 -0.00046 0.00000 0.00014 0.00014 2.03504 A1 2.06999 -0.00173 0.00000 -0.00332 -0.00300 2.06700 A2 2.09003 -0.00082 0.00000 -0.00810 -0.00783 2.08220 A3 2.09281 0.00248 0.00000 0.00948 0.00879 2.10161 A4 2.03622 0.00293 0.00000 0.00965 0.00965 2.04588 A5 2.17753 -0.00651 0.00000 -0.02077 -0.02091 2.15662 A6 2.04005 0.00349 0.00000 0.01409 0.01418 2.05423 A7 2.09676 0.00052 0.00000 -0.00199 -0.00136 2.09540 A8 2.08573 0.00074 0.00000 0.00363 0.00355 2.08928 A9 1.80195 -0.00009 0.00000 -0.00923 -0.00981 1.79213 A10 2.26152 -0.00068 0.00000 -0.00470 -0.00587 2.25565 A11 2.01318 -0.00086 0.00000 -0.00069 -0.00113 2.01205 A12 1.56674 -0.00064 0.00000 -0.01352 -0.01345 1.55330 A13 1.22598 0.00012 0.00000 0.02005 0.02038 1.24636 A14 2.11062 0.00243 0.00000 0.00428 0.00468 2.11530 A15 2.10112 -0.00268 0.00000 0.00079 0.00111 2.10224 A16 1.73497 0.00350 0.00000 0.01105 0.01065 1.74563 A17 2.17478 0.00371 0.00000 0.00967 0.00904 2.18382 A18 1.21626 -0.00099 0.00000 -0.01103 -0.01079 1.20547 A19 2.00525 -0.00006 0.00000 -0.00342 -0.00417 2.00108 A20 1.21197 -0.00109 0.00000 -0.01700 -0.01681 1.19516 A21 2.62453 -0.00127 0.00000 0.02103 0.01996 2.64449 A22 1.61540 -0.00130 0.00000 -0.00012 0.00006 1.61545 A23 1.26464 0.00064 0.00000 -0.00869 -0.00762 1.25701 A24 1.14071 0.00056 0.00000 0.02679 0.02522 1.16593 A25 1.42904 0.00015 0.00000 0.03693 0.03561 1.46465 A26 2.00066 -0.00107 0.00000 -0.02446 -0.02482 1.97583 A27 1.66792 0.00241 0.00000 0.02098 0.02114 1.68906 A28 0.75459 0.00042 0.00000 -0.00482 -0.00486 0.74973 A29 2.42160 -0.00008 0.00000 -0.02193 -0.02303 2.39857 A30 1.38516 0.00063 0.00000 -0.01573 -0.01584 1.36932 A31 1.35352 0.00240 0.00000 0.03670 0.03720 1.39071 A32 1.83615 -0.00018 0.00000 -0.04130 -0.04159 1.79457 A33 1.19115 0.00023 0.00000 0.01939 0.01960 1.21076 A34 2.10168 0.00252 0.00000 0.02746 0.02710 2.12877 A35 2.05487 -0.00020 0.00000 -0.00088 -0.00096 2.05391 A36 2.09628 -0.00404 0.00000 -0.00178 -0.00143 2.09485 A37 1.99257 0.00384 0.00000 0.00490 0.00468 1.99725 A38 1.81914 0.00122 0.00000 0.02131 0.02046 1.83961 A39 1.83702 -0.00108 0.00000 -0.02362 -0.02373 1.81328 A40 0.69074 0.00151 0.00000 0.00636 0.00639 0.69713 A41 1.63584 -0.00016 0.00000 0.02949 0.02920 1.66504 A42 1.21647 -0.00015 0.00000 -0.00114 -0.00102 1.21544 A43 2.25521 0.00064 0.00000 -0.02525 -0.02592 2.22929 A44 2.20078 0.00158 0.00000 0.02596 0.02516 2.22595 A45 1.33261 -0.00079 0.00000 0.01874 0.01946 1.35207 A46 1.57087 -0.00081 0.00000 -0.03411 -0.03464 1.53622 A47 2.06722 0.00027 0.00000 -0.00410 -0.00477 2.06245 A48 2.14140 0.00012 0.00000 0.00463 0.00571 2.14711 A49 1.95369 -0.00060 0.00000 -0.00680 -0.00710 1.94658 A50 1.99043 -0.00345 0.00000 -0.00507 -0.00507 1.98536 A51 2.11167 0.00087 0.00000 0.01342 0.01092 2.12259 A52 1.85324 0.00094 0.00000 0.00073 0.00073 1.85398 A53 1.93750 -0.00020 0.00000 -0.00208 -0.00208 1.93542 A54 1.93165 -0.00094 0.00000 -0.00103 -0.00103 1.93062 A55 1.90799 0.00013 0.00000 0.00089 0.00089 1.90889 A56 1.92730 -0.00008 0.00000 -0.00085 -0.00085 1.92645 A57 1.90574 0.00016 0.00000 0.00227 0.00227 1.90801 A58 1.84809 0.00049 0.00000 -0.00959 -0.00744 1.84066 A59 1.91324 -0.00135 0.00000 0.01244 0.00756 1.92079 A60 1.94764 -0.00010 0.00000 -0.00089 -0.00049 1.94715 A61 1.90545 0.00000 0.00000 0.00369 0.00387 1.90932 A62 1.91310 0.00032 0.00000 0.00607 0.00598 1.91908 A63 1.93406 0.00063 0.00000 -0.01138 -0.00913 1.92494 A64 1.63416 0.00090 0.00000 0.09361 0.09103 1.72519 D1 -0.04212 -0.00024 0.00000 -0.00209 -0.00203 -0.04416 D2 2.83252 0.00001 0.00000 0.01365 0.01372 2.84624 D3 -2.92098 0.00021 0.00000 0.00742 0.00768 -2.91329 D4 -0.04633 0.00046 0.00000 0.02316 0.02343 -0.02290 D5 0.07280 -0.00104 0.00000 0.01111 0.01113 0.08393 D6 2.75706 -0.00026 0.00000 0.01325 0.01347 2.77054 D7 -1.83389 0.00040 0.00000 0.01159 0.01156 -1.82233 D8 -1.99152 0.00015 0.00000 0.04180 0.04178 -1.94974 D9 2.94863 -0.00162 0.00000 0.00224 0.00209 2.95072 D10 -0.65030 -0.00085 0.00000 0.00439 0.00443 -0.64586 D11 1.04194 -0.00019 0.00000 0.00273 0.00252 1.04446 D12 0.88431 -0.00044 0.00000 0.03294 0.03274 0.91705 D13 0.59255 0.00048 0.00000 -0.01640 -0.01638 0.57617 D14 -2.95133 -0.00046 0.00000 -0.01239 -0.01259 -2.96391 D15 -0.97782 0.00025 0.00000 -0.01655 -0.01705 -0.99487 D16 -0.89420 -0.00164 0.00000 -0.00178 -0.00187 -0.89608 D17 -2.01112 0.00187 0.00000 -0.03677 -0.03578 -2.04689 D18 -2.81651 0.00066 0.00000 -0.00126 -0.00122 -2.81774 D19 -0.07721 -0.00029 0.00000 0.00275 0.00257 -0.07463 D20 1.89630 0.00042 0.00000 -0.00141 -0.00189 1.89441 D21 1.97991 -0.00146 0.00000 0.01336 0.01329 1.99320 D22 0.86300 0.00204 0.00000 -0.02163 -0.02062 0.84238 D23 -0.79611 0.00073 0.00000 -0.05366 -0.05383 -0.84994 D24 1.41708 -0.00304 0.00000 -0.05361 -0.05370 1.36337 D25 0.91871 0.00363 0.00000 -0.02689 -0.02741 0.89130 D26 -1.35538 0.00340 0.00000 -0.03124 -0.03224 -1.38762 D27 2.00797 0.00059 0.00000 -0.03516 -0.03560 1.97237 D28 -0.26613 0.00036 0.00000 -0.03950 -0.04043 -0.30655 D29 1.55310 0.00400 0.00000 0.09854 0.09951 1.65261 D30 -0.49316 0.00134 0.00000 0.09908 0.09929 -0.39387 D31 -2.40786 0.00071 0.00000 0.11515 0.11589 -2.29198 D32 -0.38763 -0.00065 0.00000 0.09321 0.09417 -0.29346 D33 -0.74459 -0.00083 0.00000 0.10431 0.10528 -0.63932 D34 -0.10125 0.00144 0.00000 0.05715 0.05724 -0.04401 D35 -0.51299 0.00021 0.00000 0.04714 0.04700 -0.46599 D36 -0.08168 0.00056 0.00000 0.06933 0.07002 -0.01165 D37 -1.71537 0.00050 0.00000 0.03149 0.03168 -1.68369 D38 1.97621 0.00112 0.00000 0.04684 0.04677 2.02298 D39 -0.21380 0.00074 0.00000 0.09223 0.09182 -0.12197 D40 -0.62554 -0.00049 0.00000 0.08221 0.08158 -0.54396 D41 -0.19422 -0.00014 0.00000 0.10440 0.10460 -0.08962 D42 -1.82791 -0.00020 0.00000 0.06657 0.06626 -1.76165 D43 1.86366 0.00042 0.00000 0.08191 0.08135 1.94501 D44 0.36864 0.00136 0.00000 0.04137 0.04146 0.41010 D45 -0.04310 0.00013 0.00000 0.03135 0.03122 -0.01189 D46 0.38821 0.00048 0.00000 0.05354 0.05424 0.44245 D47 -1.24548 0.00042 0.00000 0.01571 0.01590 -1.22958 D48 2.44610 0.00104 0.00000 0.03105 0.03098 2.47708 D49 1.64418 0.00152 0.00000 0.04401 0.04392 1.68810 D50 1.23244 0.00028 0.00000 0.03399 0.03368 1.26612 D51 1.66375 0.00064 0.00000 0.05619 0.05670 1.72045 D52 0.03006 0.00058 0.00000 0.01835 0.01836 0.04842 D53 -2.56155 0.00120 0.00000 0.03369 0.03345 -2.52810 D54 -2.07176 0.00202 0.00000 0.04978 0.04972 -2.02203 D55 -2.48350 0.00079 0.00000 0.03977 0.03948 -2.44402 D56 -2.05218 0.00114 0.00000 0.06196 0.06250 -1.98968 D57 2.59731 0.00108 0.00000 0.02412 0.02416 2.62147 D58 0.00570 0.00170 0.00000 0.03947 0.03925 0.04495 D59 2.75790 0.00187 0.00000 0.00623 0.00616 2.76406 D60 2.46259 0.00030 0.00000 -0.00585 -0.00576 2.45683 D61 2.56472 0.00277 0.00000 0.02936 0.02978 2.59451 D62 -1.38344 0.00035 0.00000 -0.00956 -0.00982 -1.39326 D63 1.20302 -0.00029 0.00000 -0.00568 -0.00586 1.19716 D64 0.98828 0.00025 0.00000 0.01425 0.01185 1.00013 D65 1.16327 0.00030 0.00000 0.03076 0.02883 1.19210 D66 1.26569 0.00095 0.00000 0.01016 0.00760 1.27329 D67 -1.08062 -0.00053 0.00000 0.00300 0.00125 -1.07937 D68 2.57933 -0.00018 0.00000 0.01698 0.01513 2.59446 D69 -2.94378 -0.00144 0.00000 -0.08929 -0.08929 -3.03307 D70 -0.87177 -0.00083 0.00000 -0.08891 -0.08891 -0.96068 D71 1.24740 -0.00140 0.00000 -0.08814 -0.08814 1.15927 D72 2.65915 0.00033 0.00000 0.12861 0.12773 2.78688 D73 -1.57073 -0.00009 0.00000 0.13398 0.13199 -1.43874 D74 0.57859 -0.00030 0.00000 0.12764 0.12534 0.70393 D75 0.87359 -0.00040 0.00000 -0.10375 -0.10601 0.76758 D76 2.89073 -0.00056 0.00000 -0.10626 -0.10853 2.78220 D77 -1.28372 0.00023 0.00000 -0.10350 -0.10437 -1.38809 Item Value Threshold Converged? Maximum Force 0.008360 0.000450 NO RMS Force 0.001809 0.000300 NO Maximum Displacement 0.281542 0.001800 NO RMS Displacement 0.057385 0.001200 NO Predicted change in Energy=-2.046823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278986 1.580164 -0.000790 2 1 0 -2.262050 1.615011 -0.429007 3 6 0 -0.500336 0.447184 -0.220051 4 1 0 -0.946747 -0.355569 -0.777084 5 6 0 -0.708670 2.732440 0.457157 6 1 0 -1.268062 3.642566 0.458453 7 1 0 0.086994 2.683024 1.174004 8 6 0 0.854917 0.410476 -0.025500 9 1 0 1.317043 0.986648 0.738103 10 1 0 1.428454 -0.428924 -0.360407 11 6 0 0.713815 3.188217 -1.065591 12 6 0 1.502401 2.110026 -1.413603 13 1 0 1.127083 3.909974 -0.384712 14 1 0 2.461934 2.020548 -0.958079 15 8 0 -0.205770 3.723132 -1.998364 16 8 0 1.482427 1.533872 -2.678496 17 6 0 0.401605 4.598627 -2.980417 18 1 0 -0.411043 5.020383 -3.552030 19 1 0 0.954157 5.397241 -2.497416 20 1 0 1.066783 4.043116 -3.625589 21 6 0 0.288972 0.928578 -3.214371 22 1 0 0.434763 0.902479 -4.283896 23 1 0 0.185961 -0.078375 -2.842278 24 1 0 -0.588501 1.506005 -2.977040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072846 0.000000 3 C 1.392126 2.123939 0.000000 4 H 2.111890 2.394654 1.074235 0.000000 5 C 1.364813 2.108773 2.392574 3.334042 0.000000 6 H 2.112942 2.426226 3.355627 4.197008 1.068293 7 H 2.112426 3.037812 2.699505 3.756117 1.072097 8 C 2.433583 3.365889 1.369638 2.097069 2.840648 9 H 2.763619 3.816660 2.124135 3.036789 2.688909 10 H 3.390574 4.219265 2.123087 2.412588 3.902554 11 C 2.773246 3.425783 3.114862 3.924172 2.133062 12 C 3.164318 3.922444 2.863663 3.533078 2.962427 13 H 3.371139 4.093292 3.829689 4.759158 2.337801 14 H 3.886493 4.770787 3.434415 4.159062 3.544350 15 O 3.120001 3.336966 3.739117 4.321617 2.695173 16 O 3.846772 4.368969 3.340088 3.617491 4.008714 17 C 4.562202 4.744125 5.066320 5.587199 4.065990 18 H 5.019934 4.977556 5.658993 6.073562 4.625671 19 H 5.078400 5.378435 5.639592 6.298238 4.312268 20 H 4.970708 5.214879 5.194639 5.613975 4.641004 21 C 3.634578 3.838900 3.133799 3.019338 4.210620 22 H 4.662745 4.758222 4.194822 3.973535 5.209009 23 H 3.601510 3.831996 2.761030 2.371685 4.425756 24 H 3.056196 3.050430 2.954634 2.904067 3.648601 6 7 8 9 10 6 H 0.000000 7 H 1.808013 0.000000 8 C 3.897135 2.681976 0.000000 9 H 3.716836 2.140262 1.062368 0.000000 10 H 4.951642 3.719967 1.070373 1.795266 0.000000 11 C 2.541058 2.379897 2.969436 2.909313 3.753892 12 C 3.678143 3.004566 2.287911 2.434373 2.749719 13 H 2.553263 2.239818 3.528398 3.137296 4.349419 14 H 4.307015 3.259601 2.458564 2.292762 2.724923 15 O 2.677854 3.351336 3.998867 4.158792 4.753226 16 O 4.674636 4.255530 2.948589 3.464095 3.037930 17 C 3.940516 4.585600 5.145643 5.264201 5.761522 18 H 4.326295 5.295911 5.940565 6.136980 6.577624 19 H 4.093202 4.647393 5.566690 5.482116 6.223822 20 H 4.721371 5.083889 5.118750 5.333519 5.548996 21 C 4.824905 4.730403 3.279881 4.084403 3.359515 22 H 5.735639 5.751518 4.307265 5.099605 4.260730 23 H 5.182123 4.875002 2.936105 3.902915 2.797563 24 H 4.102354 4.367246 3.463412 4.207507 3.828684 11 12 13 14 15 11 C 0.000000 12 C 1.380391 0.000000 13 H 1.074858 2.106963 0.000000 14 H 2.104978 1.065932 2.383382 0.000000 15 O 1.414862 2.421137 2.101256 3.331311 0.000000 16 O 2.434971 1.390074 3.321682 2.038657 2.847006 17 C 2.398601 3.140031 2.781770 3.870568 1.449078 18 H 3.287021 4.087091 3.691983 4.897100 2.034422 19 H 2.643420 3.504426 2.589476 4.005622 2.096932 20 H 2.721953 2.969762 3.244171 3.626684 2.090369 21 C 3.147017 2.472043 4.195011 3.317380 3.087551 22 H 3.957266 3.291900 4.972722 4.052229 3.686464 23 H 3.755778 2.926299 4.778312 3.624326 3.913706 24 H 2.859983 2.679748 3.929689 3.694064 2.453557 16 17 18 19 20 16 O 0.000000 17 C 3.263748 0.000000 18 H 4.062516 1.079358 0.000000 19 H 3.903520 1.084614 1.765787 0.000000 20 H 2.714046 1.080418 1.773254 1.766101 0.000000 21 C 1.441484 3.679223 4.164960 4.574433 3.236423 22 H 2.018308 3.919396 4.267100 4.864582 3.270538 23 H 2.075329 4.684008 5.182421 5.539984 4.286736 24 H 2.092521 3.247250 3.565523 4.213259 3.097985 21 22 23 24 21 C 0.000000 22 H 1.079731 0.000000 23 H 1.078434 1.761317 0.000000 24 H 1.076896 1.766121 1.768675 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.615834 1.136434 0.887529 2 1 0 1.475375 1.320333 1.935122 3 6 0 2.161379 -0.083033 0.495997 4 1 0 2.453025 -0.763431 1.274445 5 6 0 0.982643 1.933725 -0.021378 6 1 0 0.417027 2.777497 0.309346 7 1 0 1.357454 1.998167 -1.023753 8 6 0 2.084145 -0.572047 -0.781035 9 1 0 2.091840 0.078561 -1.620840 10 1 0 2.374468 -1.579957 -0.994408 11 6 0 -0.604232 0.687114 -0.712568 12 6 0 -0.185719 -0.579447 -1.067738 13 1 0 -0.749027 1.404269 -1.499996 14 1 0 0.016684 -0.772566 -2.096305 15 8 0 -1.454505 0.864579 0.404293 16 8 0 -0.602088 -1.728385 -0.405254 17 6 0 -2.848039 0.578817 0.128200 18 1 0 -3.394665 0.857081 1.016335 19 1 0 -3.204046 1.165276 -0.711867 20 1 0 -2.986050 -0.471343 -0.084915 21 6 0 -0.311711 -1.943205 0.990242 22 1 0 -1.027451 -2.679913 1.323105 23 1 0 0.686074 -2.336248 1.104094 24 1 0 -0.423768 -1.037427 1.561831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6901579 1.1804254 0.8921161 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.8405787011 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082333095 A.U. after 12 cycles Convg = 0.9480D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001192844 -0.003082912 -0.001854780 2 1 -0.000347090 -0.000388926 0.000201601 3 6 -0.000307027 -0.008253056 -0.002931299 4 1 -0.000545615 -0.000793380 0.000800785 5 6 0.004831289 -0.000107371 0.003479217 6 1 -0.001275257 0.003267159 -0.000279046 7 1 -0.000046723 0.000284104 0.000818131 8 6 -0.006411937 0.004088569 -0.002391885 9 1 0.002526000 0.004255699 0.005526107 10 1 0.000529221 -0.002499277 -0.001185019 11 6 0.003660337 0.001282763 -0.000830065 12 6 -0.005571944 0.005863980 0.002331007 13 1 0.001737739 -0.000377117 -0.001914374 14 1 0.002436819 -0.001528250 0.000614164 15 8 -0.001359694 -0.002771862 0.000434332 16 8 0.002239617 0.001188440 -0.001212160 17 6 0.000412544 -0.001279084 -0.000472420 18 1 0.000223779 -0.000281930 -0.000428327 19 1 -0.000301272 -0.000010570 0.000022878 20 1 0.000350964 -0.000405912 0.000394123 21 6 -0.000954783 0.001785541 -0.001534669 22 1 -0.000013410 -0.000228952 -0.000088642 23 1 -0.000907449 -0.000702955 -0.000139126 24 1 0.000286732 0.000695299 0.000639467 ------------------------------------------------------------------- Cartesian Forces: Max 0.008253056 RMS 0.002355685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006943225 RMS 0.001366195 Search for a saddle point. Step number 34 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04658 -0.00138 0.00147 0.00258 0.00511 Eigenvalues --- 0.00733 0.00832 0.00964 0.01282 0.01506 Eigenvalues --- 0.01604 0.01835 0.01971 0.02397 0.02741 Eigenvalues --- 0.02773 0.03271 0.04023 0.04320 0.05016 Eigenvalues --- 0.05679 0.06029 0.06341 0.06935 0.07353 Eigenvalues --- 0.07755 0.08649 0.09402 0.10268 0.10694 Eigenvalues --- 0.11063 0.11195 0.12051 0.13252 0.13999 Eigenvalues --- 0.14152 0.14559 0.15924 0.16060 0.17295 Eigenvalues --- 0.21494 0.22182 0.25964 0.27790 0.28295 Eigenvalues --- 0.28734 0.29518 0.30522 0.31615 0.32437 Eigenvalues --- 0.34730 0.35356 0.37707 0.37819 0.39411 Eigenvalues --- 0.39511 0.39992 0.40292 0.40508 0.41179 Eigenvalues --- 0.42822 0.43159 0.45507 0.50238 0.81077 Eigenvalues --- 2.38580 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.40413 -0.35832 -0.31413 -0.29066 -0.23808 D6 R15 R17 D18 D10 1 -0.22091 -0.18598 -0.16125 0.15581 -0.15366 RFO step: Lambda0=3.831590867D-06 Lambda=-2.39893713D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.05715695 RMS(Int)= 0.00439791 Iteration 2 RMS(Cart)= 0.00458502 RMS(Int)= 0.00037592 Iteration 3 RMS(Cart)= 0.00002880 RMS(Int)= 0.00037536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02739 0.00022 0.00000 -0.00029 -0.00029 2.02709 R2 2.63074 -0.00004 0.00000 0.00294 0.00311 2.63384 R3 2.57912 0.00610 0.00000 0.01574 0.01614 2.59526 R4 2.03001 0.00040 0.00000 0.00057 0.00057 2.03058 R5 2.58824 -0.00104 0.00000 -0.00589 -0.00609 2.58215 R6 2.01878 0.00310 0.00000 0.01256 0.01245 2.03123 R7 2.02597 -0.00012 0.00000 -0.00729 -0.00722 2.01875 R8 4.03090 0.00019 0.00000 -0.07248 -0.07264 3.95826 R9 4.41780 0.00046 0.00000 -0.04680 -0.04667 4.37113 R10 4.80190 0.00072 0.00000 -0.07756 -0.07725 4.72466 R11 4.49735 0.00021 0.00000 -0.08747 -0.08786 4.40949 R12 2.00758 0.00639 0.00000 0.04003 0.04047 2.04806 R13 2.02271 0.00162 0.00000 0.00191 0.00237 2.02508 R14 4.32352 0.00041 0.00000 0.07625 0.07623 4.39975 R15 4.64601 0.00102 0.00000 0.06192 0.06218 4.70819 R16 5.54844 0.00055 0.00000 -0.11874 -0.11875 5.42968 R17 4.60030 0.00049 0.00000 -0.02059 -0.02115 4.57915 R18 5.19622 0.00091 0.00000 0.12471 0.12446 5.32068 R19 2.60856 -0.00694 0.00000 -0.01341 -0.01360 2.59496 R20 2.03119 -0.00103 0.00000 -0.00116 -0.00126 2.02993 R21 2.67370 -0.00133 0.00000 -0.00119 -0.00119 2.67251 R22 2.01432 0.00140 0.00000 0.01216 0.01239 2.02671 R23 2.62686 0.00085 0.00000 0.00726 0.00730 2.63416 R24 2.73836 -0.00058 0.00000 0.00014 0.00014 2.73850 R25 2.72401 0.00088 0.00000 0.00718 0.00725 2.73126 R26 2.03969 -0.00005 0.00000 -0.00152 -0.00152 2.03818 R27 2.04962 -0.00015 0.00000 -0.00054 -0.00054 2.04908 R28 2.04169 0.00019 0.00000 0.00057 0.00057 2.04226 R29 2.04040 0.00009 0.00000 -0.00027 -0.00027 2.04013 R30 2.03794 0.00191 0.00000 0.00769 0.00783 2.04578 R31 2.03504 0.00028 0.00000 0.00053 0.00053 2.03556 A1 2.06700 -0.00068 0.00000 -0.00371 -0.00410 2.06290 A2 2.08220 0.00017 0.00000 -0.00674 -0.00686 2.07535 A3 2.10161 0.00045 0.00000 0.01911 0.01898 2.12059 A4 2.04588 0.00154 0.00000 -0.00171 -0.00134 2.04453 A5 2.15662 -0.00361 0.00000 -0.00503 -0.00565 2.15098 A6 2.05423 0.00197 0.00000 0.00484 0.00499 2.05922 A7 2.09540 0.00009 0.00000 -0.01570 -0.01561 2.07979 A8 2.08928 0.00079 0.00000 0.00945 0.00949 2.09877 A9 1.79213 0.00015 0.00000 0.03315 0.03312 1.82525 A10 2.25565 -0.00014 0.00000 0.03760 0.03759 2.29324 A11 2.01205 -0.00067 0.00000 0.00121 0.00101 2.01306 A12 1.55330 -0.00048 0.00000 -0.00648 -0.00638 1.54691 A13 1.24636 -0.00006 0.00000 -0.01895 -0.01902 1.22734 A14 2.11530 0.00148 0.00000 -0.01375 -0.01257 2.10272 A15 2.10224 -0.00188 0.00000 -0.01297 -0.01344 2.08880 A16 1.74563 0.00234 0.00000 0.01971 0.01891 1.76453 A17 2.18382 0.00284 0.00000 0.01140 0.00997 2.19379 A18 1.20547 -0.00089 0.00000 0.05571 0.05642 1.26189 A19 2.00108 0.00011 0.00000 0.02705 0.02636 2.02744 A20 1.19516 -0.00062 0.00000 -0.05809 -0.05776 1.13741 A21 2.64449 -0.00076 0.00000 -0.04796 -0.04838 2.59612 A22 1.61545 -0.00104 0.00000 0.04714 0.04719 1.66264 A23 1.25701 0.00067 0.00000 -0.03065 -0.03066 1.22636 A24 1.16593 0.00028 0.00000 0.01015 0.00976 1.17569 A25 1.46465 0.00020 0.00000 0.00371 0.00344 1.46810 A26 1.97583 0.00004 0.00000 -0.00675 -0.00727 1.96856 A27 1.68906 0.00128 0.00000 0.00913 0.00919 1.69825 A28 0.74973 0.00033 0.00000 0.01514 0.01537 0.76510 A29 2.39857 0.00069 0.00000 0.00354 0.00311 2.40169 A30 1.36932 0.00018 0.00000 0.01085 0.01085 1.38017 A31 1.39071 0.00168 0.00000 0.00032 0.00036 1.39107 A32 1.79457 0.00045 0.00000 -0.00545 -0.00607 1.78850 A33 1.21076 0.00010 0.00000 -0.00123 -0.00108 1.20968 A34 2.12877 0.00161 0.00000 0.01569 0.01596 2.14473 A35 2.05391 -0.00003 0.00000 -0.00755 -0.00738 2.04653 A36 2.09485 -0.00353 0.00000 -0.00737 -0.00709 2.08775 A37 1.99725 0.00316 0.00000 0.01014 0.00974 2.00699 A38 1.83961 0.00058 0.00000 0.01950 0.01882 1.85842 A39 1.81328 -0.00002 0.00000 -0.02997 -0.02970 1.78359 A40 0.69713 0.00140 0.00000 0.00156 0.00109 0.69823 A41 1.66504 -0.00037 0.00000 0.02656 0.02719 1.69223 A42 1.21544 -0.00023 0.00000 -0.02010 -0.02051 1.19493 A43 2.22929 0.00150 0.00000 -0.02766 -0.02857 2.20072 A44 2.22595 0.00089 0.00000 0.00535 0.00442 2.23037 A45 1.35207 -0.00067 0.00000 0.01329 0.01326 1.36533 A46 1.53622 0.00012 0.00000 -0.03330 -0.03275 1.50348 A47 2.06245 0.00081 0.00000 0.00694 0.00687 2.06932 A48 2.14711 -0.00062 0.00000 0.00887 0.00905 2.15616 A49 1.94658 -0.00049 0.00000 -0.00868 -0.00884 1.93774 A50 1.98536 -0.00301 0.00000 0.00576 0.00576 1.99112 A51 2.12259 -0.00022 0.00000 -0.01041 -0.01001 2.11258 A52 1.85398 0.00058 0.00000 0.00423 0.00422 1.85820 A53 1.93542 -0.00007 0.00000 -0.00779 -0.00778 1.92764 A54 1.93062 -0.00084 0.00000 0.01290 0.01290 1.94351 A55 1.90889 0.00013 0.00000 0.00444 0.00445 1.91333 A56 1.92645 0.00007 0.00000 -0.00688 -0.00691 1.91954 A57 1.90801 0.00014 0.00000 -0.00671 -0.00669 1.90132 A58 1.84066 0.00008 0.00000 0.00402 0.00387 1.84453 A59 1.92079 -0.00067 0.00000 -0.01151 -0.01129 1.90950 A60 1.94715 -0.00039 0.00000 -0.00148 -0.00145 1.94570 A61 1.90932 -0.00027 0.00000 0.00016 0.00021 1.90953 A62 1.91908 0.00030 0.00000 0.00158 0.00158 1.92066 A63 1.92494 0.00091 0.00000 0.00703 0.00686 1.93179 A64 1.72519 -0.00019 0.00000 0.02923 0.02907 1.75427 D1 -0.04416 -0.00017 0.00000 0.01764 0.01727 -0.02689 D2 2.84624 -0.00028 0.00000 0.00950 0.00890 2.85514 D3 -2.91329 0.00008 0.00000 -0.01689 -0.01726 -2.93055 D4 -0.02290 -0.00004 0.00000 -0.02502 -0.02563 -0.04853 D5 0.08393 -0.00080 0.00000 -0.02393 -0.02420 0.05973 D6 2.77054 -0.00044 0.00000 -0.03610 -0.03642 2.73411 D7 -1.82233 -0.00006 0.00000 -0.02614 -0.02632 -1.84865 D8 -1.94974 0.00004 0.00000 -0.03391 -0.03414 -1.98388 D9 2.95072 -0.00118 0.00000 0.01141 0.01103 2.96175 D10 -0.64586 -0.00082 0.00000 -0.00076 -0.00119 -0.64706 D11 1.04446 -0.00043 0.00000 0.00920 0.00891 1.05337 D12 0.91705 -0.00034 0.00000 0.00143 0.00109 0.91814 D13 0.57617 0.00088 0.00000 0.02364 0.02438 0.60055 D14 -2.96391 0.00003 0.00000 0.03058 0.03123 -2.93268 D15 -0.99487 0.00054 0.00000 0.07915 0.07871 -0.91616 D16 -0.89608 -0.00077 0.00000 0.10401 0.10395 -0.79212 D17 -2.04689 0.00186 0.00000 0.05465 0.05415 -1.99275 D18 -2.81774 0.00071 0.00000 0.01458 0.01508 -2.80266 D19 -0.07463 -0.00014 0.00000 0.02152 0.02194 -0.05270 D20 1.89441 0.00037 0.00000 0.07010 0.06941 1.96382 D21 1.99320 -0.00095 0.00000 0.09496 0.09466 2.08786 D22 0.84238 0.00168 0.00000 0.04559 0.04485 0.88724 D23 -0.84994 0.00014 0.00000 -0.00075 -0.00114 -0.85109 D24 1.36337 -0.00323 0.00000 -0.00695 -0.00725 1.35612 D25 0.89130 0.00209 0.00000 -0.05448 -0.05551 0.83579 D26 -1.38762 0.00250 0.00000 -0.05867 -0.05944 -1.44706 D27 1.97237 -0.00018 0.00000 0.00359 0.00354 1.97590 D28 -0.30655 0.00023 0.00000 -0.00060 -0.00039 -0.30694 D29 1.65261 0.00261 0.00000 -0.02219 -0.02240 1.63021 D30 -0.39387 0.00149 0.00000 -0.07212 -0.07069 -0.46456 D31 -2.29198 0.00024 0.00000 -0.05949 -0.06048 -2.35245 D32 -0.29346 -0.00065 0.00000 -0.00655 -0.00688 -0.30034 D33 -0.63932 -0.00102 0.00000 -0.00668 -0.00700 -0.64632 D34 -0.04401 0.00076 0.00000 0.03139 0.03138 -0.01263 D35 -0.46599 -0.00043 0.00000 0.01620 0.01619 -0.44980 D36 -0.01165 0.00037 0.00000 0.05320 0.05288 0.04122 D37 -1.68369 0.00010 0.00000 0.02552 0.02558 -1.65810 D38 2.02298 0.00085 0.00000 0.01368 0.01355 2.03653 D39 -0.12197 0.00043 0.00000 0.02386 0.02398 -0.09800 D40 -0.54396 -0.00077 0.00000 0.00867 0.00878 -0.53518 D41 -0.08962 0.00004 0.00000 0.04567 0.04547 -0.04415 D42 -1.76165 -0.00023 0.00000 0.01799 0.01818 -1.74348 D43 1.94501 0.00051 0.00000 0.00614 0.00615 1.95116 D44 0.41010 0.00092 0.00000 0.04015 0.04021 0.45030 D45 -0.01189 -0.00027 0.00000 0.02496 0.02501 0.01313 D46 0.44245 0.00053 0.00000 0.06196 0.06170 0.50416 D47 -1.22958 0.00026 0.00000 0.03428 0.03441 -1.19517 D48 2.47708 0.00100 0.00000 0.02243 0.02238 2.49946 D49 1.68810 0.00125 0.00000 0.03555 0.03554 1.72364 D50 1.26612 0.00005 0.00000 0.02036 0.02034 1.28646 D51 1.72045 0.00086 0.00000 0.05736 0.05703 1.77749 D52 0.04842 0.00059 0.00000 0.02968 0.02974 0.07816 D53 -2.52810 0.00133 0.00000 0.01783 0.01771 -2.51039 D54 -2.02203 0.00152 0.00000 0.02975 0.02985 -1.99218 D55 -2.44402 0.00033 0.00000 0.01457 0.01466 -2.42936 D56 -1.98968 0.00113 0.00000 0.05157 0.05135 -1.93833 D57 2.62147 0.00086 0.00000 0.02388 0.02405 2.64553 D58 0.04495 0.00160 0.00000 0.01204 0.01202 0.05698 D59 2.76406 0.00142 0.00000 0.01884 0.01905 2.78311 D60 2.45683 0.00008 0.00000 0.01195 0.01201 2.46884 D61 2.59451 0.00248 0.00000 0.01236 0.01250 2.60701 D62 -1.39326 0.00067 0.00000 0.01357 0.01328 -1.37998 D63 1.19716 0.00004 0.00000 0.00273 0.00260 1.19976 D64 1.00013 0.00014 0.00000 -0.00532 -0.00571 0.99442 D65 1.19210 0.00033 0.00000 0.01339 0.01354 1.20564 D66 1.27329 0.00070 0.00000 -0.02798 -0.02811 1.24518 D67 -1.07937 -0.00024 0.00000 -0.01105 -0.01072 -1.09009 D68 2.59446 0.00009 0.00000 -0.02625 -0.02598 2.56847 D69 -3.03307 -0.00093 0.00000 -0.18951 -0.18949 3.06063 D70 -0.96068 -0.00046 0.00000 -0.18589 -0.18588 -1.14655 D71 1.15927 -0.00090 0.00000 -0.19089 -0.19092 0.96834 D72 2.78688 0.00000 0.00000 -0.00058 -0.00045 2.78643 D73 -1.43874 -0.00062 0.00000 -0.00398 -0.00376 -1.44250 D74 0.70393 -0.00021 0.00000 -0.00413 -0.00392 0.70000 D75 0.76758 0.00064 0.00000 0.01507 0.01525 0.78284 D76 2.78220 0.00020 0.00000 0.01352 0.01370 2.79590 D77 -1.38809 0.00098 0.00000 0.02004 0.02018 -1.36792 Item Value Threshold Converged? Maximum Force 0.006943 0.000450 NO RMS Force 0.001366 0.000300 NO Maximum Displacement 0.309726 0.001800 NO RMS Displacement 0.057414 0.001200 NO Predicted change in Energy=-1.303051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267122 1.579854 0.016985 2 1 0 -2.268835 1.621828 -0.364428 3 6 0 -0.527876 0.418430 -0.200276 4 1 0 -1.017683 -0.384379 -0.720104 5 6 0 -0.670858 2.740297 0.445869 6 1 0 -1.238318 3.653172 0.442049 7 1 0 0.132860 2.704498 1.148697 8 6 0 0.830034 0.357737 -0.060656 9 1 0 1.331437 0.946705 0.698489 10 1 0 1.362949 -0.498496 -0.422937 11 6 0 0.714172 3.207141 -1.054528 12 6 0 1.498903 2.136434 -1.405867 13 1 0 1.136929 3.925654 -0.377105 14 1 0 2.457653 2.027815 -0.937647 15 8 0 -0.205345 3.736478 -1.989590 16 8 0 1.494844 1.562565 -2.676191 17 6 0 0.395818 4.599321 -2.986658 18 1 0 -0.390234 4.863542 -3.676291 19 1 0 0.790257 5.496589 -2.522878 20 1 0 1.194696 4.096068 -3.512473 21 6 0 0.301685 0.948111 -3.212629 22 1 0 0.442665 0.922050 -4.282658 23 1 0 0.217593 -0.063397 -2.836122 24 1 0 -0.579081 1.518825 -2.970055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072691 0.000000 3 C 1.393770 2.122746 0.000000 4 H 2.112755 2.390973 1.074539 0.000000 5 C 1.373354 2.112128 2.414335 3.353115 0.000000 6 H 2.116638 2.416347 3.373554 4.207268 1.074879 7 H 2.122626 3.038068 2.735398 3.789106 1.068275 8 C 2.428510 3.360534 1.366417 2.097537 2.861090 9 H 2.760043 3.814124 2.131641 3.050009 2.699996 10 H 3.380880 4.205836 2.113185 2.401820 3.921859 11 C 2.778800 3.447867 3.170069 4.001272 2.094622 12 C 3.159935 3.942749 2.917674 3.627392 2.915723 13 H 3.381944 4.111813 3.886318 4.830775 2.313104 14 H 3.871169 4.778399 3.470910 4.236032 3.494185 15 O 3.131253 3.372075 3.783533 4.387819 2.672179 16 O 3.857714 4.417357 3.395674 3.732246 3.978012 17 C 4.572135 4.779323 5.108521 5.654425 4.046728 18 H 5.019146 5.000630 5.644524 6.055858 4.645333 19 H 5.101424 5.388017 5.737565 6.411273 4.306444 20 H 4.984873 5.294158 5.240509 5.724191 4.581143 21 C 3.645636 3.895345 3.169070 3.119125 4.188362 22 H 4.673651 4.816062 4.226278 4.065854 5.186995 23 H 3.611769 3.889933 2.781289 2.471127 4.406985 24 H 3.065866 3.107277 2.980800 2.979402 3.628905 6 7 8 9 10 6 H 0.000000 7 H 1.810928 0.000000 8 C 3.923096 2.730544 0.000000 9 H 3.740904 2.174652 1.083785 0.000000 10 H 4.975052 3.773900 1.071626 1.829535 0.000000 11 C 2.500181 2.333404 3.019985 2.926373 3.814652 12 C 3.634236 2.952045 2.328248 2.423183 2.815580 13 H 2.527263 2.197146 3.595047 3.173149 4.430158 14 H 4.266796 3.196153 2.491469 2.261439 2.800991 15 O 2.643264 3.320875 4.026002 4.167770 4.780059 16 O 4.643731 4.217675 2.955437 3.434306 3.056555 17 C 3.914285 4.556387 5.171177 5.272314 5.787551 18 H 4.375497 5.311837 5.904587 6.119189 6.512252 19 H 4.037833 4.659228 5.698414 5.601029 6.377991 20 H 4.664114 4.979003 5.101288 5.260170 5.539275 21 C 4.800587 4.704738 3.250019 4.044408 3.316826 22 H 5.710306 5.724745 4.277126 5.059876 4.214537 23 H 5.165169 4.852546 2.873265 3.841150 2.706402 24 H 4.078295 4.344743 3.434870 4.175598 3.785350 11 12 13 14 15 11 C 0.000000 12 C 1.373192 0.000000 13 H 1.074191 2.095397 0.000000 14 H 2.108127 1.072488 2.379142 0.000000 15 O 1.414232 2.409427 2.106560 3.334318 0.000000 16 O 2.438005 1.393939 3.316337 2.041077 2.843935 17 C 2.402632 3.127541 2.795145 3.881013 1.449151 18 H 3.291963 4.020048 3.754529 4.863331 2.037012 19 H 2.720921 3.611168 2.681857 4.162399 2.091317 20 H 2.657553 2.893182 3.140527 3.535882 2.099665 21 C 3.151311 2.471807 4.195663 3.315042 3.086729 22 H 3.964363 3.296406 4.975639 4.058570 3.687693 23 H 3.757271 2.920042 4.775403 3.604892 3.915935 24 H 2.862195 2.673227 3.932036 3.689378 2.453361 16 17 18 19 20 16 O 0.000000 17 C 3.244401 0.000000 18 H 3.930670 1.078556 0.000000 19 H 3.999561 1.084326 1.767673 0.000000 20 H 2.684789 1.080718 1.768574 1.761910 0.000000 21 C 1.445320 3.659407 4.003041 4.626349 3.285881 22 H 2.024370 3.899247 4.073912 4.913659 3.351586 23 H 2.073814 4.668551 5.034885 5.598170 4.325892 24 H 2.095098 3.231124 3.423678 4.230563 3.175325 21 22 23 24 21 C 0.000000 22 H 1.079591 0.000000 23 H 1.082579 1.764718 0.000000 24 H 1.077174 1.767210 1.776528 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.620379 1.157004 0.861966 2 1 0 1.513988 1.379206 1.905984 3 6 0 2.206375 -0.055622 0.503157 4 1 0 2.543501 -0.692106 1.300570 5 6 0 0.941784 1.924500 -0.052670 6 1 0 0.364804 2.763094 0.292613 7 1 0 1.287894 1.991806 -1.061079 8 6 0 2.106874 -0.594224 -0.748683 9 1 0 2.081673 0.046564 -1.622379 10 1 0 2.408966 -1.608789 -0.915356 11 6 0 -0.622479 0.697934 -0.713018 12 6 0 -0.198812 -0.558525 -1.070051 13 1 0 -0.782909 1.406388 -1.504373 14 1 0 0.020852 -0.751684 -2.101878 15 8 0 -1.463982 0.858343 0.412234 16 8 0 -0.604860 -1.722194 -0.418849 17 6 0 -2.855464 0.541855 0.159940 18 1 0 -3.364385 0.624307 1.107297 19 1 0 -3.282289 1.246285 -0.545299 20 1 0 -2.966479 -0.458735 -0.233056 21 6 0 -0.295470 -1.942553 0.975665 22 1 0 -0.999621 -2.686395 1.316823 23 1 0 0.710607 -2.332483 1.063649 24 1 0 -0.404988 -1.038870 1.551571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7013108 1.1707751 0.8862695 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.0773574460 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.081731637 A.U. after 13 cycles Convg = 0.3749D-08 -V/T = 2.0025 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 -0.001731505 0.000845066 0.003920431 2 1 -0.000135970 0.000157374 -0.000814259 3 6 -0.001565138 -0.000506785 -0.005812764 4 1 -0.000299701 -0.000399829 -0.000101341 5 6 -0.003138827 -0.003098191 -0.000306039 6 1 0.001564482 -0.000743660 0.000470973 7 1 0.000915636 -0.001278104 0.003896259 8 6 0.002134513 0.012299648 0.011245482 9 1 -0.003338878 -0.006673368 -0.005936592 10 1 0.002637717 -0.000330655 0.000921669 11 6 0.000362894 0.003101743 -0.002111345 12 6 0.005796993 -0.004537744 -0.001375362 13 1 0.000954415 0.000782318 -0.001762484 14 1 -0.002448621 -0.000168498 -0.001266034 15 8 -0.001519185 -0.003252165 -0.001648597 16 8 -0.000680974 0.003406448 -0.000684604 17 6 0.002435452 0.000075350 0.000685134 18 1 -0.000636909 0.000312909 0.000204678 19 1 -0.000468439 0.000522256 -0.000210035 20 1 -0.000739670 -0.002193490 0.000598802 21 6 0.001081668 -0.000576987 0.000601390 22 1 0.000375755 0.000063962 -0.000089021 23 1 -0.001991914 0.002195777 -0.001199570 24 1 0.000436206 -0.000003374 0.000773232 ------------------------------------------------------------------- Cartesian Forces: Max 0.012299648 RMS 0.002922697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007677597 RMS 0.001261507 Search for a saddle point. Step number 35 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04665 -0.00054 0.00158 0.00290 0.00584 Eigenvalues --- 0.00752 0.00859 0.00983 0.01282 0.01571 Eigenvalues --- 0.01690 0.01898 0.02003 0.02414 0.02785 Eigenvalues --- 0.02989 0.03300 0.04071 0.04386 0.05048 Eigenvalues --- 0.05835 0.06072 0.06492 0.06981 0.07402 Eigenvalues --- 0.07795 0.08709 0.09423 0.10291 0.10696 Eigenvalues --- 0.11109 0.11206 0.12059 0.13340 0.14036 Eigenvalues --- 0.14247 0.14535 0.15935 0.16202 0.17326 Eigenvalues --- 0.21513 0.22189 0.26321 0.27899 0.28555 Eigenvalues --- 0.28762 0.29662 0.30573 0.31670 0.32538 Eigenvalues --- 0.34794 0.35412 0.37730 0.37851 0.39413 Eigenvalues --- 0.39596 0.39997 0.40296 0.40510 0.41212 Eigenvalues --- 0.42905 0.43386 0.45614 0.50320 0.81221 Eigenvalues --- 2.39003 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.40134 -0.36209 -0.31938 -0.28555 -0.23446 D6 R15 R17 D10 D18 1 -0.21907 -0.18978 -0.16019 -0.15218 0.15197 RFO step: Lambda0=6.924420463D-06 Lambda=-2.15758833D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.04010372 RMS(Int)= 0.00164468 Iteration 2 RMS(Cart)= 0.00179588 RMS(Int)= 0.00028682 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00028681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02709 0.00042 0.00000 0.00024 0.00024 2.02733 R2 2.63384 -0.00095 0.00000 -0.00097 -0.00080 2.63304 R3 2.59526 -0.00211 0.00000 -0.00005 -0.00005 2.59521 R4 2.03058 0.00048 0.00000 -0.00111 -0.00111 2.02948 R5 2.58215 0.00260 0.00000 0.00294 0.00312 2.58527 R6 2.03123 -0.00154 0.00000 0.00124 0.00117 2.03240 R7 2.01875 0.00227 0.00000 -0.00029 -0.00070 2.01805 R8 3.95826 0.00188 0.00000 0.09462 0.09459 4.05285 R9 4.37113 0.00121 0.00000 0.09139 0.09139 4.46252 R10 4.72466 0.00038 0.00000 0.12599 0.12600 4.85065 R11 4.40949 0.00224 0.00000 0.08154 0.08160 4.49109 R12 2.04806 -0.00768 0.00000 -0.00028 -0.00035 2.04771 R13 2.02508 0.00229 0.00000 -0.00184 -0.00172 2.02336 R14 4.39975 -0.00081 0.00000 -0.09612 -0.09639 4.30336 R15 4.70819 -0.00066 0.00000 -0.06638 -0.06626 4.64193 R16 5.42968 0.00120 0.00000 -0.03888 -0.03869 5.39099 R17 4.57915 -0.00054 0.00000 -0.03975 -0.03942 4.53973 R18 5.32068 -0.00082 0.00000 -0.13291 -0.13318 5.18750 R19 2.59496 -0.00114 0.00000 0.00119 0.00101 2.59597 R20 2.02993 -0.00070 0.00000 0.00009 0.00002 2.02995 R21 2.67251 -0.00085 0.00000 -0.00394 -0.00394 2.66857 R22 2.02671 -0.00199 0.00000 -0.00125 -0.00118 2.02552 R23 2.63416 -0.00232 0.00000 0.00974 0.00956 2.64373 R24 2.73850 -0.00140 0.00000 0.00222 0.00222 2.74072 R25 2.73126 -0.00113 0.00000 -0.00177 -0.00181 2.72945 R26 2.03818 0.00041 0.00000 0.00064 0.00064 2.03881 R27 2.04908 0.00017 0.00000 0.00018 0.00018 2.04926 R28 2.04226 0.00018 0.00000 -0.00049 -0.00049 2.04177 R29 2.04013 0.00014 0.00000 0.00026 0.00026 2.04039 R30 2.04578 -0.00102 0.00000 -0.00346 -0.00333 2.04245 R31 2.03556 -0.00018 0.00000 0.00019 0.00019 2.03575 A1 2.06290 0.00054 0.00000 -0.00010 -0.00001 2.06289 A2 2.07535 0.00060 0.00000 -0.00090 -0.00071 2.07464 A3 2.12059 -0.00131 0.00000 -0.00045 -0.00074 2.11985 A4 2.04453 -0.00002 0.00000 0.00674 0.00686 2.05139 A5 2.15098 0.00012 0.00000 -0.00934 -0.00943 2.14155 A6 2.05922 0.00003 0.00000 0.00283 0.00280 2.06203 A7 2.07979 0.00002 0.00000 0.00896 0.00981 2.08960 A8 2.09877 -0.00009 0.00000 -0.00271 -0.00323 2.09555 A9 1.82525 0.00041 0.00000 -0.03011 -0.03015 1.79510 A10 2.29324 0.00026 0.00000 -0.03763 -0.03763 2.25561 A11 2.01306 0.00010 0.00000 -0.00248 -0.00291 2.01015 A12 1.54691 -0.00069 0.00000 0.01312 0.01300 1.55991 A13 1.22734 0.00048 0.00000 0.01539 0.01544 1.24278 A14 2.10272 0.00216 0.00000 -0.00420 -0.00384 2.09889 A15 2.08880 -0.00030 0.00000 0.00147 0.00152 2.09032 A16 1.76453 0.00030 0.00000 0.01064 0.01046 1.77499 A17 2.19379 -0.00001 0.00000 0.01850 0.01836 2.21215 A18 1.26189 -0.00140 0.00000 -0.02396 -0.02362 1.23827 A19 2.02744 -0.00205 0.00000 -0.00033 -0.00081 2.02663 A20 1.13741 0.00084 0.00000 0.02281 0.02270 1.16011 A21 2.59612 -0.00009 0.00000 0.04362 0.04310 2.63921 A22 1.66264 -0.00063 0.00000 -0.02976 -0.02971 1.63294 A23 1.22636 0.00161 0.00000 -0.00295 -0.00250 1.22386 A24 1.17569 -0.00141 0.00000 0.01591 0.01564 1.19134 A25 1.46810 -0.00102 0.00000 0.02443 0.02420 1.49230 A26 1.96856 0.00115 0.00000 -0.01988 -0.02012 1.94844 A27 1.69825 0.00016 0.00000 0.00798 0.00817 1.70642 A28 0.76510 -0.00003 0.00000 -0.01959 -0.01938 0.74571 A29 2.40169 0.00084 0.00000 -0.03113 -0.03144 2.37025 A30 1.38017 -0.00050 0.00000 -0.00350 -0.00366 1.37651 A31 1.39107 0.00143 0.00000 0.02666 0.02676 1.41783 A32 1.78850 0.00051 0.00000 -0.02568 -0.02610 1.76240 A33 1.20968 0.00020 0.00000 0.01958 0.01960 1.22928 A34 2.14473 0.00103 0.00000 0.00405 0.00408 2.14882 A35 2.04653 0.00026 0.00000 -0.00033 -0.00031 2.04622 A36 2.08775 -0.00259 0.00000 0.00386 0.00413 2.09188 A37 2.00699 0.00196 0.00000 0.00134 0.00104 2.00803 A38 1.85842 -0.00167 0.00000 0.01565 0.01540 1.87382 A39 1.78359 0.00224 0.00000 -0.00355 -0.00369 1.77990 A40 0.69823 -0.00139 0.00000 0.01619 0.01614 0.71436 A41 1.69223 -0.00005 0.00000 0.00858 0.00882 1.70106 A42 1.19493 0.00081 0.00000 0.01123 0.01107 1.20600 A43 2.20072 0.00060 0.00000 0.00251 0.00200 2.20272 A44 2.23037 -0.00107 0.00000 0.02799 0.02798 2.25835 A45 1.36533 0.00022 0.00000 0.00392 0.00402 1.36935 A46 1.50348 0.00204 0.00000 -0.01338 -0.01386 1.48962 A47 2.06932 0.00009 0.00000 0.00065 0.00028 2.06960 A48 2.15616 -0.00160 0.00000 -0.00169 -0.00140 2.15476 A49 1.93774 0.00128 0.00000 -0.01159 -0.01174 1.92601 A50 1.99112 -0.00417 0.00000 -0.01126 -0.01126 1.97986 A51 2.11258 -0.00158 0.00000 0.01161 0.01129 2.12387 A52 1.85820 -0.00035 0.00000 -0.00150 -0.00150 1.85670 A53 1.92764 0.00123 0.00000 0.00343 0.00343 1.93107 A54 1.94351 -0.00327 0.00000 -0.01086 -0.01087 1.93265 A55 1.91333 -0.00023 0.00000 -0.00188 -0.00188 1.91145 A56 1.91954 0.00093 0.00000 0.00668 0.00667 1.92621 A57 1.90132 0.00167 0.00000 0.00411 0.00411 1.90543 A58 1.84453 -0.00076 0.00000 -0.00395 -0.00378 1.84074 A59 1.90950 0.00055 0.00000 0.01088 0.00973 1.91924 A60 1.94570 -0.00023 0.00000 -0.00129 -0.00086 1.94484 A61 1.90953 0.00030 0.00000 -0.00463 -0.00423 1.90530 A62 1.92066 0.00053 0.00000 0.00307 0.00305 1.92371 A63 1.93179 -0.00038 0.00000 -0.00407 -0.00389 1.92790 A64 1.75427 -0.00016 0.00000 0.01251 0.01135 1.76562 D1 -0.02689 -0.00053 0.00000 -0.00761 -0.00780 -0.03468 D2 2.85514 0.00004 0.00000 -0.00603 -0.00621 2.84893 D3 -2.93055 0.00018 0.00000 -0.00050 -0.00081 -2.93136 D4 -0.04853 0.00074 0.00000 0.00108 0.00078 -0.04775 D5 0.05973 -0.00002 0.00000 0.01818 0.01835 0.07808 D6 2.73411 0.00008 0.00000 0.02660 0.02655 2.76066 D7 -1.84865 0.00002 0.00000 0.00532 0.00542 -1.84323 D8 -1.98388 0.00085 0.00000 0.02482 0.02428 -1.95960 D9 2.96175 -0.00075 0.00000 0.01113 0.01140 2.97315 D10 -0.64706 -0.00065 0.00000 0.01955 0.01960 -0.62745 D11 1.05337 -0.00070 0.00000 -0.00174 -0.00153 1.05184 D12 0.91814 0.00012 0.00000 0.01777 0.01734 0.93547 D13 0.60055 0.00049 0.00000 0.00121 0.00122 0.60177 D14 -2.93268 -0.00053 0.00000 -0.00782 -0.00794 -2.94062 D15 -0.91616 -0.00159 0.00000 -0.03225 -0.03260 -0.94876 D16 -0.79212 -0.00196 0.00000 -0.03488 -0.03516 -0.82729 D17 -1.99275 0.00068 0.00000 -0.03566 -0.03557 -2.02832 D18 -2.80266 0.00105 0.00000 0.00333 0.00337 -2.79929 D19 -0.05270 0.00004 0.00000 -0.00570 -0.00580 -0.05849 D20 1.96382 -0.00102 0.00000 -0.03014 -0.03045 1.93337 D21 2.08786 -0.00140 0.00000 -0.03276 -0.03302 2.05484 D22 0.88724 0.00125 0.00000 -0.03354 -0.03343 0.85381 D23 -0.85109 -0.00082 0.00000 -0.02209 -0.02272 -0.87381 D24 1.35612 -0.00324 0.00000 -0.02194 -0.02230 1.33383 D25 0.83579 0.00044 0.00000 0.00651 0.00626 0.84205 D26 -1.44706 0.00193 0.00000 0.00208 0.00166 -1.44540 D27 1.97590 -0.00191 0.00000 -0.02058 -0.02029 1.95561 D28 -0.30694 -0.00043 0.00000 -0.02501 -0.02490 -0.33184 D29 1.63021 0.00163 0.00000 0.07533 0.07513 1.70534 D30 -0.46456 -0.00027 0.00000 0.09952 0.10016 -0.36441 D31 -2.35245 0.00110 0.00000 0.09782 0.09780 -2.25466 D32 -0.30034 -0.00021 0.00000 0.05701 0.05729 -0.24304 D33 -0.64632 0.00056 0.00000 0.05714 0.05728 -0.58904 D34 -0.01263 -0.00054 0.00000 0.01567 0.01592 0.00330 D35 -0.44980 0.00077 0.00000 0.01080 0.01097 -0.43884 D36 0.04122 -0.00043 0.00000 0.01774 0.01824 0.05946 D37 -1.65810 -0.00012 0.00000 -0.00657 -0.00635 -1.66445 D38 2.03653 -0.00004 0.00000 0.02373 0.02381 2.06034 D39 -0.09800 0.00000 0.00000 0.04043 0.03994 -0.05806 D40 -0.53518 0.00131 0.00000 0.03556 0.03498 -0.50020 D41 -0.04415 0.00011 0.00000 0.04250 0.04225 -0.00189 D42 -1.74348 0.00042 0.00000 0.01819 0.01766 -1.72581 D43 1.95116 0.00050 0.00000 0.04849 0.04782 1.99898 D44 0.45030 -0.00033 0.00000 -0.00116 -0.00081 0.44949 D45 0.01313 0.00099 0.00000 -0.00603 -0.00577 0.00736 D46 0.50416 -0.00022 0.00000 0.00091 0.00150 0.50566 D47 -1.19517 0.00009 0.00000 -0.02340 -0.02309 -1.21826 D48 2.49946 0.00018 0.00000 0.00689 0.00707 2.50653 D49 1.72364 0.00016 0.00000 0.00879 0.00885 1.73248 D50 1.28646 0.00147 0.00000 0.00392 0.00389 1.29035 D51 1.77749 0.00027 0.00000 0.01086 0.01116 1.78865 D52 0.07816 0.00058 0.00000 -0.01345 -0.01343 0.06473 D53 -2.51039 0.00066 0.00000 0.01685 0.01673 -2.49366 D54 -1.99218 0.00014 0.00000 0.01813 0.01816 -1.97402 D55 -2.42936 0.00145 0.00000 0.01326 0.01321 -2.41615 D56 -1.93833 0.00025 0.00000 0.02020 0.02048 -1.91785 D57 2.64553 0.00056 0.00000 -0.00411 -0.00411 2.64142 D58 0.05698 0.00065 0.00000 0.02618 0.02605 0.08302 D59 2.78311 0.00084 0.00000 -0.00233 -0.00233 2.78078 D60 2.46884 0.00014 0.00000 -0.00078 -0.00086 2.46799 D61 2.60701 0.00237 0.00000 0.01584 0.01588 2.62289 D62 -1.37998 0.00111 0.00000 -0.01939 -0.01942 -1.39941 D63 1.19976 0.00061 0.00000 -0.01081 -0.01075 1.18901 D64 0.99442 -0.00041 0.00000 0.02044 0.02000 1.01442 D65 1.20564 -0.00082 0.00000 0.02158 0.02170 1.22734 D66 1.24518 0.00032 0.00000 0.02799 0.02757 1.27275 D67 -1.09009 0.00086 0.00000 0.00348 0.00331 -1.08678 D68 2.56847 0.00119 0.00000 0.02864 0.02828 2.59676 D69 3.06063 0.00003 0.00000 0.11436 0.11436 -3.10819 D70 -1.14655 0.00021 0.00000 0.11308 0.11309 -1.03347 D71 0.96834 0.00097 0.00000 0.11333 0.11332 1.08166 D72 2.78643 0.00022 0.00000 0.05288 0.05324 2.83967 D73 -1.44250 0.00043 0.00000 0.05076 0.05108 -1.39142 D74 0.70000 0.00017 0.00000 0.05229 0.05234 0.75234 D75 0.78284 0.00092 0.00000 -0.06681 -0.06654 0.71629 D76 2.79590 0.00048 0.00000 -0.06805 -0.06804 2.72786 D77 -1.36792 0.00109 0.00000 -0.06988 -0.06949 -1.43741 Item Value Threshold Converged? Maximum Force 0.007678 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.175417 0.001800 NO RMS Displacement 0.040342 0.001200 NO Predicted change in Energy=-1.079044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274998 1.579236 0.030671 2 1 0 -2.274586 1.624880 -0.356215 3 6 0 -0.524499 0.431976 -0.218235 4 1 0 -0.999817 -0.364496 -0.759606 5 6 0 -0.689559 2.732411 0.492702 6 1 0 -1.260459 3.643196 0.527972 7 1 0 0.125285 2.680128 1.180974 8 6 0 0.835392 0.392655 -0.074162 9 1 0 1.318845 0.970155 0.704914 10 1 0 1.385767 -0.445292 -0.450141 11 6 0 0.709449 3.212511 -1.060335 12 6 0 1.489745 2.131389 -1.391151 13 1 0 1.134856 3.940717 -0.395007 14 1 0 2.451838 2.032847 -0.929032 15 8 0 -0.214056 3.725914 -1.997199 16 8 0 1.498074 1.546142 -2.661828 17 6 0 0.393853 4.584868 -2.995245 18 1 0 -0.409355 4.936828 -3.623729 19 1 0 0.883084 5.430661 -2.524867 20 1 0 1.117635 4.037281 -3.581484 21 6 0 0.314749 0.939285 -3.225438 22 1 0 0.508897 0.859002 -4.284530 23 1 0 0.176009 -0.050520 -2.814093 24 1 0 -0.559004 1.545066 -3.051937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072819 0.000000 3 C 1.393345 2.122466 0.000000 4 H 2.116213 2.396952 1.073954 0.000000 5 C 1.373326 2.111776 2.413437 3.354902 0.000000 6 H 2.123075 2.425662 3.377927 4.217509 1.075499 7 H 2.120366 3.039059 2.726571 3.781724 1.067906 8 C 2.423368 3.357067 1.368067 2.100262 2.849784 9 H 2.748382 3.803605 2.130671 3.049968 2.680349 10 H 3.377805 4.206260 2.114828 2.406929 3.910720 11 C 2.792115 3.452655 3.156444 3.975803 2.144677 12 C 3.157571 3.936729 2.884600 3.581369 2.942703 13 H 3.400763 4.121760 3.885353 4.819192 2.361466 14 H 3.875061 4.778456 3.453492 4.205934 3.518394 15 O 3.137846 3.369415 3.756477 4.345171 2.722638 16 O 3.865304 4.422105 3.362041 3.675383 4.017963 17 C 4.579852 4.779809 5.079534 5.606835 4.095259 18 H 5.037598 5.012458 5.648393 6.054410 4.677923 19 H 5.101134 5.399806 5.682315 6.343919 4.342750 20 H 4.981399 5.265853 5.196757 5.641120 4.644096 21 C 3.679549 3.925193 3.163064 3.083546 4.248353 22 H 4.724614 4.875040 4.217229 4.024706 5.269526 23 H 3.585276 3.854030 2.731665 2.387899 4.407812 24 H 3.164852 3.196328 3.044673 3.015879 3.740494 6 7 8 9 10 6 H 0.000000 7 H 1.809475 0.000000 8 C 3.914227 2.704099 0.000000 9 H 3.718772 2.138978 1.083602 0.000000 10 H 4.967389 3.744009 1.070714 1.828147 0.000000 11 C 2.566855 2.376582 2.989981 2.918155 3.769519 12 C 3.678617 2.962886 2.277243 2.402324 2.745104 13 H 2.584172 2.256554 3.575103 3.172998 4.393526 14 H 4.300841 3.206859 2.456406 2.254499 2.739894 15 O 2.734646 3.362976 3.988738 4.152759 4.727768 16 O 4.709773 4.235281 2.909587 3.420356 2.978252 17 C 4.004566 4.597931 5.128580 5.254801 5.723981 18 H 4.431081 5.335139 5.899011 6.120320 6.500873 19 H 4.136380 4.676853 5.602655 5.524264 6.251721 20 H 4.764269 5.050508 5.065991 5.274557 5.474548 21 C 4.886768 4.741613 3.240434 4.056702 3.281221 22 H 5.834597 5.773681 4.248680 5.055979 4.143987 23 H 5.184242 4.839377 2.852790 3.838132 2.684703 24 H 4.208317 4.435556 3.484184 4.239195 3.809594 11 12 13 14 15 11 C 0.000000 12 C 1.373728 0.000000 13 H 1.074204 2.095690 0.000000 14 H 2.108262 1.071861 2.378989 0.000000 15 O 1.412147 2.410963 2.105403 3.333834 0.000000 16 O 2.442027 1.399000 3.317287 2.036941 2.850355 17 C 2.393082 3.129482 2.779434 3.875222 1.450328 18 H 3.285724 4.057274 3.715033 4.886811 2.037168 19 H 2.663681 3.540982 2.611442 4.068516 2.094830 20 H 2.683851 2.927192 3.187986 3.582367 2.092919 21 C 3.164019 2.483210 4.206246 3.322124 3.090875 22 H 3.996832 3.309482 5.001718 4.051210 3.738145 23 H 3.742673 2.917429 4.764592 3.615698 3.883416 24 H 2.890645 2.701733 3.958229 3.716158 2.446949 16 17 18 19 20 16 O 0.000000 17 C 3.250281 0.000000 18 H 4.007529 1.078893 0.000000 19 H 3.935284 1.084421 1.766852 0.000000 20 H 2.682587 1.080457 1.772757 1.764359 0.000000 21 C 1.444364 3.653699 4.082072 4.581077 3.220089 22 H 2.020840 3.944308 4.231844 4.912891 3.311539 23 H 2.078550 4.644038 5.086433 5.534163 4.264466 24 H 2.093742 3.186149 3.442875 4.177950 3.050028 21 22 23 24 21 C 0.000000 22 H 1.079729 0.000000 23 H 1.080818 1.760748 0.000000 24 H 1.077274 1.769289 1.772769 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.654795 1.125914 0.867817 2 1 0 1.544385 1.347757 1.911626 3 6 0 2.178136 -0.114928 0.510278 4 1 0 2.475595 -0.775439 1.303133 5 6 0 1.027312 1.930836 -0.051089 6 1 0 0.498631 2.806845 0.280277 7 1 0 1.377848 1.966042 -1.059211 8 6 0 2.055988 -0.633302 -0.749871 9 1 0 2.073917 0.020926 -1.613502 10 1 0 2.307812 -1.658321 -0.929730 11 6 0 -0.612356 0.715134 -0.709267 12 6 0 -0.196904 -0.543687 -1.069681 13 1 0 -0.768590 1.426266 -1.499076 14 1 0 0.008785 -0.739434 -2.103248 15 8 0 -1.441715 0.884985 0.420986 16 8 0 -0.627711 -1.710800 -0.429793 17 6 0 -2.838989 0.597253 0.159670 18 1 0 -3.367438 0.794520 1.079364 19 1 0 -3.222032 1.241886 -0.623718 20 1 0 -2.968559 -0.434258 -0.134582 21 6 0 -0.353144 -1.955879 0.966894 22 1 0 -1.039706 -2.734852 1.262947 23 1 0 0.660345 -2.311717 1.086841 24 1 0 -0.514609 -1.071746 1.560828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6858857 1.1778955 0.8865604 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9061023442 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082421293 A.U. after 12 cycles Convg = 0.9659D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763430 0.003017136 0.003079715 2 1 -0.000345637 -0.000010980 -0.000167249 3 6 -0.000230931 -0.000681047 -0.004199735 4 1 -0.000624706 -0.000272212 -0.000004268 5 6 -0.002745595 -0.003723755 -0.002175110 6 1 0.001621498 -0.001277542 -0.000919202 7 1 0.002137371 -0.000447497 0.002971612 8 6 0.000648259 0.011471585 0.011145497 9 1 -0.003073176 -0.006921100 -0.005735885 10 1 0.002816691 -0.001013706 0.000717692 11 6 0.001086568 0.000812359 0.000383319 12 6 0.004181013 -0.004061876 -0.004348821 13 1 -0.000360542 0.000454910 -0.000560078 14 1 -0.002018533 0.000341862 -0.000558828 15 8 -0.001504217 -0.001776872 -0.000464698 16 8 0.000026369 0.003328140 -0.000088347 17 6 0.001086674 -0.000917935 0.000073796 18 1 -0.000114996 -0.000102326 -0.000147800 19 1 -0.000401972 0.000324636 -0.000095408 20 1 -0.000213723 -0.000926941 0.000327282 21 6 0.000772599 0.000698049 0.000786116 22 1 0.000081615 0.000450417 -0.000098634 23 1 -0.001244957 0.001147882 -0.000742227 24 1 0.000183759 0.000086813 0.000821258 ------------------------------------------------------------------- Cartesian Forces: Max 0.011471585 RMS 0.002706578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007815684 RMS 0.001237472 Search for a saddle point. Step number 36 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04641 -0.00491 0.00089 0.00574 0.00599 Eigenvalues --- 0.00741 0.00933 0.00975 0.01233 0.01580 Eigenvalues --- 0.01770 0.01883 0.02122 0.02348 0.02780 Eigenvalues --- 0.03112 0.03404 0.04089 0.04419 0.05043 Eigenvalues --- 0.05858 0.06175 0.06405 0.07164 0.07597 Eigenvalues --- 0.07805 0.08678 0.09415 0.10281 0.10692 Eigenvalues --- 0.11068 0.11196 0.12076 0.13349 0.14041 Eigenvalues --- 0.14279 0.14491 0.15940 0.16414 0.17342 Eigenvalues --- 0.21483 0.22191 0.26287 0.27699 0.28605 Eigenvalues --- 0.29287 0.29686 0.30567 0.31756 0.32516 Eigenvalues --- 0.34785 0.35443 0.37726 0.37871 0.39414 Eigenvalues --- 0.39629 0.40003 0.40299 0.40510 0.41205 Eigenvalues --- 0.42886 0.43433 0.45711 0.50453 0.81293 Eigenvalues --- 2.38982 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.40479 -0.36242 -0.31686 -0.28890 -0.23919 D6 R15 R17 D10 D18 1 -0.21616 -0.19344 -0.16242 -0.15412 0.14541 RFO step: Lambda0=6.892183566D-06 Lambda=-5.03799068D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.04325357 RMS(Int)= 0.00217348 Iteration 2 RMS(Cart)= 0.00235153 RMS(Int)= 0.00082392 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00082390 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02733 0.00038 0.00000 -0.00028 -0.00028 2.02705 R2 2.63304 -0.00048 0.00000 -0.00230 -0.00243 2.63061 R3 2.59521 -0.00381 0.00000 -0.01284 -0.01277 2.58244 R4 2.02948 0.00048 0.00000 0.00143 0.00143 2.03090 R5 2.58527 0.00202 0.00000 0.00498 0.00477 2.59004 R6 2.03240 -0.00186 0.00000 -0.00133 -0.00149 2.03091 R7 2.01805 0.00274 0.00000 0.02310 0.02393 2.04198 R8 4.05285 0.00118 0.00000 -0.06082 -0.06120 3.99166 R9 4.46252 0.00012 0.00000 -0.09481 -0.09485 4.36767 R10 4.85065 -0.00034 0.00000 -0.08053 -0.08006 4.77060 R11 4.49109 0.00095 0.00000 -0.05998 -0.06055 4.43054 R12 2.04771 -0.00782 0.00000 -0.03714 -0.03654 2.01117 R13 2.02336 0.00275 0.00000 0.01133 0.01196 2.03532 R14 4.30336 -0.00034 0.00000 0.04138 0.04050 4.34386 R15 4.64193 -0.00026 0.00000 0.03870 0.03831 4.68024 R16 5.39099 0.00071 0.00000 -0.18040 -0.18068 5.21031 R17 4.53973 -0.00018 0.00000 0.01544 0.01559 4.55532 R18 5.18750 -0.00031 0.00000 0.03234 0.03176 5.21926 R19 2.59597 -0.00186 0.00000 -0.00560 -0.00546 2.59051 R20 2.02995 -0.00043 0.00000 0.00573 0.00624 2.03619 R21 2.66857 -0.00028 0.00000 0.00499 0.00499 2.67356 R22 2.02552 -0.00155 0.00000 -0.01131 -0.01066 2.01487 R23 2.64373 -0.00333 0.00000 -0.01798 -0.01703 2.62670 R24 2.74072 -0.00092 0.00000 -0.00111 -0.00111 2.73961 R25 2.72945 -0.00121 0.00000 -0.00039 -0.00019 2.72927 R26 2.03881 0.00014 0.00000 0.00007 0.00007 2.03888 R27 2.04926 0.00003 0.00000 0.00024 0.00024 2.04950 R28 2.04177 0.00015 0.00000 -0.00118 -0.00118 2.04059 R29 2.04039 0.00008 0.00000 -0.00076 -0.00076 2.03963 R30 2.04245 0.00011 0.00000 0.00037 0.00157 2.04402 R31 2.03575 0.00003 0.00000 -0.00114 -0.00114 2.03461 A1 2.06289 0.00061 0.00000 0.01509 0.01483 2.07772 A2 2.07464 0.00066 0.00000 0.01511 0.01459 2.08923 A3 2.11985 -0.00142 0.00000 -0.02785 -0.02719 2.09265 A4 2.05139 -0.00065 0.00000 -0.00693 -0.00736 2.04403 A5 2.14155 0.00042 0.00000 -0.00411 -0.00379 2.13776 A6 2.06203 0.00031 0.00000 0.01376 0.01379 2.07582 A7 2.08960 -0.00060 0.00000 -0.00678 -0.00719 2.08240 A8 2.09555 0.00035 0.00000 0.00434 0.00523 2.10078 A9 1.79510 0.00083 0.00000 0.01959 0.01899 1.81409 A10 2.25561 0.00089 0.00000 0.03864 0.03727 2.29288 A11 2.01015 0.00030 0.00000 0.00391 0.00368 2.01383 A12 1.55991 -0.00068 0.00000 -0.04395 -0.04346 1.51646 A13 1.24278 -0.00006 0.00000 0.00740 0.00769 1.25047 A14 2.09889 0.00201 0.00000 0.02874 0.02925 2.12813 A15 2.09032 -0.00016 0.00000 0.00158 0.00151 2.09183 A16 1.77499 0.00013 0.00000 0.00426 0.00403 1.77902 A17 2.21215 -0.00019 0.00000 -0.00689 -0.00734 2.20481 A18 1.23827 -0.00138 0.00000 -0.01350 -0.01288 1.22539 A19 2.02663 -0.00201 0.00000 -0.02700 -0.02749 1.99915 A20 1.16011 0.00072 0.00000 -0.02417 -0.02374 1.13637 A21 2.63921 -0.00013 0.00000 -0.00618 -0.00781 2.63141 A22 1.63294 -0.00053 0.00000 0.01125 0.01154 1.64448 A23 1.22386 0.00167 0.00000 0.01178 0.01231 1.23616 A24 1.19134 -0.00157 0.00000 -0.00038 -0.00201 1.18932 A25 1.49230 -0.00095 0.00000 0.01333 0.01157 1.50386 A26 1.94844 0.00128 0.00000 -0.00163 -0.00134 1.94710 A27 1.70642 -0.00002 0.00000 0.01809 0.01780 1.72421 A28 0.74571 0.00022 0.00000 0.01745 0.01779 0.76351 A29 2.37025 0.00094 0.00000 0.00999 0.00941 2.37966 A30 1.37651 -0.00075 0.00000 -0.04858 -0.04831 1.32820 A31 1.41783 0.00112 0.00000 0.02628 0.02623 1.44406 A32 1.76240 0.00071 0.00000 -0.03062 -0.03052 1.73188 A33 1.22928 -0.00022 0.00000 -0.00692 -0.00609 1.22320 A34 2.14882 0.00100 0.00000 0.03723 0.03691 2.18573 A35 2.04622 0.00084 0.00000 0.01410 0.01360 2.05982 A36 2.09188 -0.00270 0.00000 -0.00081 -0.00078 2.09110 A37 2.00803 0.00166 0.00000 -0.01124 -0.01076 1.99727 A38 1.87382 -0.00174 0.00000 -0.01529 -0.01580 1.85802 A39 1.77990 0.00263 0.00000 -0.00323 -0.00313 1.77677 A40 0.71436 -0.00141 0.00000 -0.01574 -0.01550 0.69886 A41 1.70106 0.00007 0.00000 0.01386 0.01346 1.71452 A42 1.20600 0.00059 0.00000 -0.01446 -0.01378 1.19222 A43 2.20272 0.00086 0.00000 -0.02389 -0.02424 2.17848 A44 2.25835 -0.00108 0.00000 -0.01621 -0.01677 2.24158 A45 1.36935 0.00031 0.00000 0.01677 0.01732 1.38667 A46 1.48962 0.00233 0.00000 -0.00953 -0.00975 1.47987 A47 2.06960 -0.00009 0.00000 -0.01057 -0.01121 2.05838 A48 2.15476 -0.00193 0.00000 0.00551 0.00591 2.16067 A49 1.92601 0.00171 0.00000 0.01465 0.01486 1.94086 A50 1.97986 -0.00200 0.00000 0.00363 0.00363 1.98349 A51 2.12387 -0.00209 0.00000 -0.00835 -0.01096 2.11291 A52 1.85670 0.00000 0.00000 -0.00149 -0.00149 1.85521 A53 1.93107 0.00054 0.00000 0.00018 0.00018 1.93125 A54 1.93265 -0.00149 0.00000 -0.00141 -0.00141 1.93124 A55 1.91145 -0.00006 0.00000 -0.00073 -0.00073 1.91072 A56 1.92621 0.00026 0.00000 0.00049 0.00049 1.92669 A57 1.90543 0.00074 0.00000 0.00285 0.00285 1.90828 A58 1.84074 -0.00094 0.00000 -0.00658 -0.00484 1.83590 A59 1.91924 0.00061 0.00000 0.00973 0.00690 1.92614 A60 1.94484 -0.00005 0.00000 -0.00101 -0.00135 1.94349 A61 1.90530 0.00046 0.00000 0.01519 0.01467 1.91997 A62 1.92371 0.00030 0.00000 0.00096 0.00092 1.92462 A63 1.92790 -0.00038 0.00000 -0.01715 -0.01525 1.91265 A64 1.76562 -0.00039 0.00000 0.08683 0.08493 1.85055 D1 -0.03468 -0.00021 0.00000 0.00273 0.00328 -0.03140 D2 2.84893 0.00019 0.00000 0.01690 0.01733 2.86626 D3 -2.93136 0.00039 0.00000 -0.01052 -0.00938 -2.94074 D4 -0.04775 0.00079 0.00000 0.00365 0.00467 -0.04308 D5 0.07808 -0.00023 0.00000 0.00793 0.00748 0.08556 D6 2.76066 -0.00003 0.00000 0.01254 0.01265 2.77330 D7 -1.84323 -0.00026 0.00000 0.01549 0.01513 -1.82810 D8 -1.95960 0.00068 0.00000 0.04863 0.05024 -1.90936 D9 2.97315 -0.00084 0.00000 0.02122 0.02021 2.99336 D10 -0.62745 -0.00063 0.00000 0.02583 0.02538 -0.60208 D11 1.05184 -0.00087 0.00000 0.02878 0.02786 1.07970 D12 0.93547 0.00008 0.00000 0.06192 0.06297 0.99844 D13 0.60177 0.00087 0.00000 0.00938 0.00958 0.61135 D14 -2.94062 -0.00005 0.00000 0.01271 0.01288 -2.92774 D15 -0.94876 -0.00129 0.00000 0.00678 0.00672 -0.94204 D16 -0.82729 -0.00135 0.00000 0.02576 0.02582 -0.80147 D17 -2.02832 0.00115 0.00000 0.01502 0.01662 -2.01170 D18 -2.79929 0.00113 0.00000 0.02072 0.02087 -2.77842 D19 -0.05849 0.00022 0.00000 0.02405 0.02416 -0.03433 D20 1.93337 -0.00102 0.00000 0.01812 0.01801 1.95138 D21 2.05484 -0.00108 0.00000 0.03710 0.03710 2.09195 D22 0.85381 0.00142 0.00000 0.02636 0.02791 0.88172 D23 -0.87381 -0.00077 0.00000 -0.06325 -0.06317 -0.93698 D24 1.33383 -0.00334 0.00000 -0.05420 -0.05401 1.27982 D25 0.84205 0.00010 0.00000 -0.02819 -0.02862 0.81343 D26 -1.44540 0.00178 0.00000 -0.02432 -0.02517 -1.47057 D27 1.95561 -0.00224 0.00000 -0.04632 -0.04668 1.90893 D28 -0.33184 -0.00056 0.00000 -0.04245 -0.04324 -0.37508 D29 1.70534 0.00131 0.00000 0.10130 0.10211 1.80745 D30 -0.36441 -0.00036 0.00000 0.06833 0.06810 -0.29631 D31 -2.25466 0.00087 0.00000 0.10490 0.10460 -2.15005 D32 -0.24304 -0.00046 0.00000 0.08834 0.08876 -0.15428 D33 -0.58904 0.00046 0.00000 0.11065 0.11138 -0.47766 D34 0.00330 -0.00069 0.00000 0.04028 0.03987 0.04317 D35 -0.43884 0.00066 0.00000 0.04081 0.04104 -0.39780 D36 0.05946 -0.00042 0.00000 0.05316 0.05289 0.11236 D37 -1.66445 -0.00005 0.00000 0.04932 0.04912 -1.61533 D38 2.06034 0.00002 0.00000 0.02571 0.02527 2.08561 D39 -0.05806 -0.00050 0.00000 0.07230 0.07251 0.01445 D40 -0.50020 0.00085 0.00000 0.07284 0.07367 -0.42652 D41 -0.00189 -0.00024 0.00000 0.08519 0.08553 0.08364 D42 -1.72581 0.00013 0.00000 0.08135 0.08176 -1.64405 D43 1.99898 0.00020 0.00000 0.05774 0.05791 2.05689 D44 0.44949 -0.00016 0.00000 0.03930 0.03860 0.48809 D45 0.00736 0.00119 0.00000 0.03983 0.03976 0.04712 D46 0.50566 0.00010 0.00000 0.05218 0.05162 0.55728 D47 -1.21826 0.00047 0.00000 0.04834 0.04785 -1.17041 D48 2.50653 0.00054 0.00000 0.02473 0.02400 2.53053 D49 1.73248 -0.00003 0.00000 0.01753 0.01703 1.74951 D50 1.29035 0.00132 0.00000 0.01807 0.01819 1.30854 D51 1.78865 0.00023 0.00000 0.03042 0.03005 1.81870 D52 0.06473 0.00060 0.00000 0.02658 0.02628 0.09101 D53 -2.49366 0.00067 0.00000 0.00297 0.00243 -2.49123 D54 -1.97402 0.00014 0.00000 0.01792 0.01760 -1.95642 D55 -2.41615 0.00149 0.00000 0.01845 0.01877 -2.39739 D56 -1.91785 0.00041 0.00000 0.03080 0.03062 -1.88723 D57 2.64142 0.00078 0.00000 0.02696 0.02685 2.66827 D58 0.08302 0.00085 0.00000 0.00335 0.00300 0.08603 D59 2.78078 0.00065 0.00000 0.00091 0.00066 2.78144 D60 2.46799 0.00010 0.00000 -0.01809 -0.01807 2.44992 D61 2.62289 0.00195 0.00000 0.01894 0.01927 2.64216 D62 -1.39941 0.00091 0.00000 0.01197 0.01200 -1.38741 D63 1.18901 0.00087 0.00000 0.02007 0.01994 1.20895 D64 1.01442 -0.00033 0.00000 -0.00285 -0.00461 1.00982 D65 1.22734 -0.00070 0.00000 0.01631 0.01415 1.24149 D66 1.27275 0.00042 0.00000 -0.00924 -0.01128 1.26147 D67 -1.08678 0.00091 0.00000 0.01726 0.01586 -1.07091 D68 2.59676 0.00138 0.00000 0.00245 0.00080 2.59756 D69 -3.10819 -0.00057 0.00000 -0.01039 -0.01039 -3.11858 D70 -1.03347 -0.00035 0.00000 -0.01205 -0.01205 -1.04552 D71 1.08166 -0.00005 0.00000 -0.00929 -0.00929 1.07237 D72 2.83967 -0.00021 0.00000 0.10648 0.10501 2.94468 D73 -1.39142 0.00012 0.00000 0.12559 0.12309 -1.26833 D74 0.75234 0.00003 0.00000 0.10988 0.10756 0.85990 D75 0.71629 0.00138 0.00000 -0.09212 -0.09470 0.62159 D76 2.72786 0.00086 0.00000 -0.08602 -0.08817 2.63969 D77 -1.43741 0.00129 0.00000 -0.08585 -0.08734 -1.52475 Item Value Threshold Converged? Maximum Force 0.007816 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.190419 0.001800 NO RMS Displacement 0.043100 0.001200 NO Predicted change in Energy=-1.526460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283258 1.594021 0.033055 2 1 0 -2.289829 1.664632 -0.330880 3 6 0 -0.551164 0.438273 -0.224067 4 1 0 -1.050694 -0.349308 -0.758092 5 6 0 -0.649123 2.714038 0.492345 6 1 0 -1.194163 3.638009 0.557219 7 1 0 0.197785 2.628092 1.157920 8 6 0 0.810892 0.382782 -0.081784 9 1 0 1.319598 0.922517 0.681475 10 1 0 1.357231 -0.457889 -0.475246 11 6 0 0.697706 3.208126 -1.058047 12 6 0 1.497356 2.144870 -1.388578 13 1 0 1.095010 3.950540 -0.385748 14 1 0 2.440927 2.058493 -0.899657 15 8 0 -0.231412 3.709033 -2.000098 16 8 0 1.530823 1.565865 -2.651788 17 6 0 0.364113 4.570359 -3.002700 18 1 0 -0.443876 4.899984 -3.637203 19 1 0 0.833107 5.430808 -2.538031 20 1 0 1.099776 4.030560 -3.580153 21 6 0 0.352288 0.958522 -3.224580 22 1 0 0.600667 0.780291 -4.259707 23 1 0 0.133439 0.021817 -2.729953 24 1 0 -0.500056 1.612406 -3.152703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072669 0.000000 3 C 1.392058 2.130334 0.000000 4 H 2.111049 2.402899 1.074708 0.000000 5 C 1.366570 2.114443 2.387874 3.333008 0.000000 6 H 2.112007 2.425576 3.355914 4.201110 1.074709 7 H 2.127937 3.054997 2.695574 3.754293 1.080569 8 C 2.421931 3.364470 1.370591 2.111599 2.809986 9 H 2.765181 3.821461 2.134068 3.050931 2.668553 10 H 3.382437 4.222201 2.123244 2.426910 3.875926 11 C 2.778499 3.440423 3.150759 3.975200 2.112294 12 C 3.171166 3.961329 2.909466 3.620911 2.910188 13 H 3.374128 4.084792 3.882274 4.819895 2.311274 14 H 3.867200 4.781075 3.469026 4.243697 3.451929 15 O 3.116628 3.347080 3.735559 4.322492 2.716021 16 O 3.889502 4.471437 3.391160 3.730711 3.994501 17 C 4.559411 4.756603 5.062871 5.589550 4.085085 18 H 5.010464 4.980644 5.618530 6.017689 4.676928 19 H 5.080396 5.367338 5.674155 6.334558 4.331400 20 H 4.966976 5.257833 5.185889 5.636647 4.623540 21 C 3.700143 3.981567 3.176471 3.124475 4.230862 22 H 4.758060 4.957086 4.210711 4.032902 5.280469 23 H 3.480384 3.785052 2.630891 2.329837 4.271260 24 H 3.280670 3.341960 3.155647 3.144151 3.810798 6 7 8 9 10 6 H 0.000000 7 H 1.821618 0.000000 8 C 3.876219 2.637080 0.000000 9 H 3.702476 2.096295 1.064266 0.000000 10 H 4.934771 3.678971 1.077044 1.801371 0.000000 11 C 2.524490 2.344541 2.991399 2.938825 3.770185 12 C 3.641410 2.899491 2.298673 2.410574 2.761913 13 H 2.495431 2.221890 3.591938 3.218436 4.417127 14 H 4.222705 3.096733 2.476679 2.246730 2.772489 15 O 2.733460 3.365372 3.978728 4.166670 4.712982 16 O 4.692233 4.173631 2.919402 3.401346 2.977088 17 C 3.996314 4.594652 5.125150 5.271892 5.714681 18 H 4.443949 5.344757 5.883924 6.130340 6.476786 19 H 4.111511 4.681763 5.613930 5.561167 6.261512 20 H 4.747010 5.022932 5.062443 5.279179 5.463781 21 C 4.886017 4.692297 3.227842 4.024209 3.251918 22 H 5.881389 5.738238 4.202053 4.995235 4.053101 23 H 5.064076 4.681065 2.757179 3.722375 2.609883 24 H 4.283499 4.483310 3.558244 4.299768 3.860623 11 12 13 14 15 11 C 0.000000 12 C 1.370841 0.000000 13 H 1.077504 2.104281 0.000000 14 H 2.094173 1.066222 2.378116 0.000000 15 O 1.414790 2.410229 2.103295 3.328160 0.000000 16 O 2.435388 1.389987 3.318365 2.034929 2.850148 17 C 2.397632 3.126120 2.786902 3.878842 1.449739 18 H 3.289018 4.051586 3.720426 4.887772 2.035587 19 H 2.673761 3.543989 2.625282 4.079444 2.094536 20 H 2.683110 2.918373 3.195411 3.587868 2.090936 21 C 3.142276 2.467692 4.190797 3.313249 3.066819 22 H 4.019257 3.302954 5.030150 4.038600 3.791532 23 H 3.642284 2.857780 4.674910 3.580856 3.776423 24 H 2.892842 2.717592 3.958174 3.731566 2.407594 16 17 18 19 20 16 O 0.000000 17 C 3.242119 0.000000 18 H 3.998353 1.078931 0.000000 19 H 3.929062 1.084548 1.766532 0.000000 20 H 2.668779 1.079831 1.772573 1.765736 0.000000 21 C 1.444265 3.618665 4.042185 4.550151 3.181601 22 H 2.016859 4.000079 4.295399 4.964423 3.357849 23 H 2.083957 4.562547 4.995289 5.457430 4.210304 24 H 2.092260 3.085250 3.323562 4.090884 2.930809 21 22 23 24 21 C 0.000000 22 H 1.079326 0.000000 23 H 1.081650 1.770235 0.000000 24 H 1.076672 1.769030 1.763521 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.658735 1.132312 0.862250 2 1 0 1.547130 1.402127 1.894414 3 6 0 2.172415 -0.121552 0.543214 4 1 0 2.463093 -0.754517 1.361664 5 6 0 1.055973 1.887554 -0.104083 6 1 0 0.542550 2.788999 0.176619 7 1 0 1.412328 1.855761 -1.123706 8 6 0 2.057580 -0.667270 -0.708794 9 1 0 2.097009 -0.070182 -1.588903 10 1 0 2.288762 -1.707792 -0.863368 11 6 0 -0.594506 0.716532 -0.709403 12 6 0 -0.208859 -0.547623 -1.073262 13 1 0 -0.740495 1.445406 -1.489432 14 1 0 0.010277 -0.726561 -2.101265 15 8 0 -1.418504 0.901143 0.425752 16 8 0 -0.659000 -1.703771 -0.446556 17 6 0 -2.820813 0.630688 0.176501 18 1 0 -3.336740 0.829040 1.103091 19 1 0 -3.204748 1.285146 -0.598433 20 1 0 -2.963368 -0.397557 -0.120865 21 6 0 -0.397888 -1.942260 0.953746 22 1 0 -1.018307 -2.785129 1.217561 23 1 0 0.644447 -2.188087 1.105650 24 1 0 -0.657722 -1.085914 1.552395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6964653 1.1814068 0.8905362 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.0778897465 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082053256 A.U. after 12 cycles Convg = 0.6259D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126269 -0.003157955 0.003339910 2 1 0.000298430 0.000046044 -0.000183791 3 6 0.000001411 -0.002200751 -0.003669790 4 1 0.001683354 -0.000752828 -0.000376018 5 6 0.003542603 0.005353843 0.005175249 6 1 0.001897318 -0.000064366 0.000389822 7 1 -0.007294921 -0.000058270 -0.001413770 8 6 -0.001732136 -0.002802261 -0.003645061 9 1 0.000569700 0.002757759 0.004614638 10 1 -0.001186600 0.001084834 0.001711561 11 6 -0.001957850 0.007649338 0.000939409 12 6 0.001515935 -0.002935241 0.000515743 13 1 0.000964071 -0.001656199 -0.003301268 14 1 0.002525838 -0.001093322 0.000392951 15 8 -0.001219810 -0.002786533 0.000585784 16 8 -0.000605399 0.000001720 -0.003406379 17 6 0.000845627 -0.000540633 0.000620579 18 1 -0.000014333 -0.000067177 -0.000250905 19 1 -0.000200777 0.000113889 -0.000227702 20 1 0.000247825 -0.000746954 -0.000028895 21 6 -0.000600695 -0.000068536 -0.000158295 22 1 -0.000181122 -0.000601105 0.000050425 23 1 0.001057777 0.001547559 -0.002789677 24 1 -0.000029978 0.000977145 0.001115481 ------------------------------------------------------------------- Cartesian Forces: Max 0.007649338 RMS 0.002247570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005783249 RMS 0.001199126 Search for a saddle point. Step number 37 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04643 -0.00144 0.00087 0.00566 0.00671 Eigenvalues --- 0.00788 0.00952 0.01066 0.01381 0.01584 Eigenvalues --- 0.01780 0.01879 0.02117 0.02365 0.02819 Eigenvalues --- 0.03110 0.03402 0.04101 0.04406 0.05027 Eigenvalues --- 0.05928 0.06204 0.06437 0.07154 0.07383 Eigenvalues --- 0.07808 0.08567 0.09288 0.10285 0.10691 Eigenvalues --- 0.10963 0.11191 0.12093 0.13333 0.14051 Eigenvalues --- 0.14281 0.14549 0.15951 0.16382 0.17449 Eigenvalues --- 0.21514 0.22192 0.26503 0.27345 0.28584 Eigenvalues --- 0.29423 0.29779 0.30709 0.31820 0.32307 Eigenvalues --- 0.34809 0.35570 0.37734 0.37889 0.39416 Eigenvalues --- 0.39625 0.40007 0.40301 0.40512 0.41217 Eigenvalues --- 0.42917 0.43398 0.45723 0.50600 0.81447 Eigenvalues --- 2.38624 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.41056 -0.35758 -0.31236 -0.29389 -0.24414 D6 R15 R17 D10 D18 1 -0.21462 -0.18981 -0.16303 -0.15108 0.14726 RFO step: Lambda0=6.918190723D-06 Lambda=-1.86595335D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.05400743 RMS(Int)= 0.00369394 Iteration 2 RMS(Cart)= 0.00431480 RMS(Int)= 0.00123936 Iteration 3 RMS(Cart)= 0.00002103 RMS(Int)= 0.00123924 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02705 -0.00021 0.00000 0.00103 0.00103 2.02808 R2 2.63061 0.00253 0.00000 0.00494 0.00464 2.63525 R3 2.58244 0.00430 0.00000 0.00533 0.00485 2.58729 R4 2.03090 -0.00004 0.00000 -0.00081 -0.00081 2.03010 R5 2.59004 -0.00146 0.00000 -0.01263 -0.01247 2.57757 R6 2.03091 -0.00071 0.00000 -0.01706 -0.01720 2.01370 R7 2.04198 -0.00578 0.00000 -0.04410 -0.04367 1.99831 R8 3.99166 0.00079 0.00000 0.01368 0.01339 4.00505 R9 4.36767 -0.00017 0.00000 0.00875 0.00875 4.37642 R10 4.77060 0.00025 0.00000 -0.02334 -0.02293 4.74767 R11 4.43054 0.00107 0.00000 0.06588 0.06534 4.49588 R12 2.01117 0.00410 0.00000 0.01781 0.01828 2.02945 R13 2.03532 -0.00180 0.00000 -0.00818 -0.00736 2.02796 R14 4.34386 -0.00039 0.00000 0.02253 0.02052 4.36438 R15 4.68024 0.00050 0.00000 0.01692 0.01685 4.69710 R16 5.21031 0.00209 0.00000 -0.20141 -0.20141 5.00890 R17 4.55532 0.00128 0.00000 0.00563 0.00572 4.56104 R18 5.21926 -0.00057 0.00000 0.05832 0.05757 5.27683 R19 2.59051 0.00360 0.00000 0.02137 0.02164 2.61215 R20 2.03619 -0.00215 0.00000 -0.02279 -0.02232 2.01387 R21 2.67356 -0.00167 0.00000 -0.00961 -0.00961 2.66395 R22 2.01487 0.00218 0.00000 0.01839 0.01963 2.03450 R23 2.62670 0.00232 0.00000 0.01356 0.01441 2.64111 R24 2.73961 -0.00045 0.00000 0.00391 0.00391 2.74352 R25 2.72927 -0.00126 0.00000 0.00084 0.00165 2.73092 R26 2.03888 0.00014 0.00000 0.00022 0.00022 2.03911 R27 2.04950 -0.00009 0.00000 -0.00069 -0.00069 2.04881 R28 2.04059 0.00056 0.00000 0.00135 0.00135 2.04193 R29 2.03963 0.00001 0.00000 -0.00037 -0.00037 2.03926 R30 2.04402 -0.00132 0.00000 -0.00680 -0.00481 2.03922 R31 2.03461 0.00069 0.00000 0.00119 0.00119 2.03580 A1 2.07772 -0.00116 0.00000 -0.03025 -0.03039 2.04733 A2 2.08923 -0.00077 0.00000 -0.02315 -0.02366 2.06557 A3 2.09265 0.00173 0.00000 0.03949 0.03815 2.13081 A4 2.04403 0.00203 0.00000 0.01387 0.01356 2.05759 A5 2.13776 -0.00022 0.00000 -0.00074 -0.00076 2.13700 A6 2.07582 -0.00183 0.00000 -0.00800 -0.00793 2.06788 A7 2.08240 0.00149 0.00000 -0.00118 -0.00115 2.08125 A8 2.10078 -0.00017 0.00000 0.01299 0.01339 2.11417 A9 1.81409 -0.00193 0.00000 -0.00561 -0.00737 1.80672 A10 2.29288 -0.00254 0.00000 -0.01230 -0.01390 2.27898 A11 2.01383 -0.00119 0.00000 -0.01968 -0.02000 1.99383 A12 1.51646 0.00030 0.00000 -0.00711 -0.00689 1.50957 A13 1.25047 0.00131 0.00000 0.03153 0.03227 1.28274 A14 2.12813 -0.00016 0.00000 -0.04775 -0.04843 2.07970 A15 2.09183 -0.00014 0.00000 0.02307 0.02312 2.11495 A16 1.77902 0.00021 0.00000 -0.01184 -0.01318 1.76584 A17 2.20481 0.00083 0.00000 -0.01625 -0.01796 2.18685 A18 1.22539 -0.00045 0.00000 -0.00673 -0.00633 1.21905 A19 1.99915 -0.00005 0.00000 0.02128 0.02132 2.02047 A20 1.13637 0.00031 0.00000 -0.01163 -0.01093 1.12544 A21 2.63141 -0.00027 0.00000 -0.01394 -0.01848 2.61293 A22 1.64448 -0.00030 0.00000 0.02980 0.03043 1.67491 A23 1.23616 0.00139 0.00000 0.04888 0.04981 1.28597 A24 1.18932 -0.00057 0.00000 -0.01085 -0.01321 1.17611 A25 1.50386 -0.00032 0.00000 0.00805 0.00565 1.50952 A26 1.94710 0.00061 0.00000 0.00178 0.00168 1.94879 A27 1.72421 0.00092 0.00000 -0.00165 -0.00171 1.72250 A28 0.76351 -0.00170 0.00000 -0.01915 -0.01921 0.74430 A29 2.37966 0.00041 0.00000 0.00117 0.00089 2.38054 A30 1.32820 0.00016 0.00000 0.00678 0.00685 1.33505 A31 1.44406 0.00171 0.00000 -0.00274 -0.00269 1.44137 A32 1.73188 0.00186 0.00000 0.01942 0.01913 1.75101 A33 1.22320 0.00044 0.00000 0.00424 0.00452 1.22772 A34 2.18573 -0.00041 0.00000 -0.02165 -0.02164 2.16409 A35 2.05982 0.00009 0.00000 -0.00283 -0.00294 2.05689 A36 2.09110 -0.00297 0.00000 -0.00282 -0.00263 2.08847 A37 1.99727 0.00243 0.00000 0.00443 0.00441 2.00167 A38 1.85802 0.00030 0.00000 0.00931 0.00858 1.86660 A39 1.77677 0.00038 0.00000 0.00351 0.00332 1.78009 A40 0.69886 0.00044 0.00000 0.00016 0.00041 0.69927 A41 1.71452 -0.00013 0.00000 0.00242 0.00160 1.71612 A42 1.19222 -0.00010 0.00000 -0.00719 -0.00664 1.18557 A43 2.17848 0.00144 0.00000 0.00823 0.00817 2.18664 A44 2.24158 -0.00005 0.00000 0.00016 -0.00044 2.24114 A45 1.38667 -0.00041 0.00000 0.00416 0.00484 1.39151 A46 1.47987 0.00101 0.00000 0.00790 0.00762 1.48749 A47 2.05838 0.00115 0.00000 -0.01032 -0.01081 2.04757 A48 2.16067 -0.00138 0.00000 -0.00401 -0.00350 2.15717 A49 1.94086 -0.00001 0.00000 0.01020 0.01030 1.95116 A50 1.98349 -0.00307 0.00000 -0.01491 -0.01491 1.96858 A51 2.11291 -0.00017 0.00000 -0.00651 -0.00974 2.10317 A52 1.85521 0.00018 0.00000 0.00283 0.00283 1.85803 A53 1.93125 0.00051 0.00000 -0.00255 -0.00255 1.92869 A54 1.93124 -0.00096 0.00000 0.00139 0.00139 1.93263 A55 1.91072 -0.00007 0.00000 0.00027 0.00027 1.91099 A56 1.92669 0.00004 0.00000 -0.00363 -0.00363 1.92307 A57 1.90828 0.00029 0.00000 0.00163 0.00163 1.90991 A58 1.83590 0.00029 0.00000 0.00409 0.00580 1.84171 A59 1.92614 -0.00054 0.00000 -0.02535 -0.02980 1.89634 A60 1.94349 -0.00048 0.00000 -0.00149 -0.00114 1.94235 A61 1.91997 -0.00047 0.00000 -0.00312 -0.00481 1.91516 A62 1.92462 0.00062 0.00000 0.01668 0.01653 1.94115 A63 1.91265 0.00055 0.00000 0.00881 0.01234 1.92499 A64 1.85055 0.00047 0.00000 0.12748 0.12546 1.97601 D1 -0.03140 -0.00052 0.00000 -0.00700 -0.00648 -0.03788 D2 2.86626 -0.00090 0.00000 0.01602 0.01667 2.88293 D3 -2.94074 0.00056 0.00000 0.06357 0.06460 -2.87614 D4 -0.04308 0.00018 0.00000 0.08660 0.08775 0.04466 D5 0.08556 -0.00052 0.00000 -0.01333 -0.01349 0.07207 D6 2.77330 -0.00048 0.00000 -0.03791 -0.03764 2.73566 D7 -1.82810 0.00016 0.00000 0.01034 0.01073 -1.81738 D8 -1.90936 -0.00027 0.00000 0.01247 0.01303 -1.89633 D9 2.99336 -0.00165 0.00000 -0.08525 -0.08606 2.90731 D10 -0.60208 -0.00161 0.00000 -0.10983 -0.11021 -0.71228 D11 1.07970 -0.00098 0.00000 -0.06158 -0.06184 1.01786 D12 0.99844 -0.00140 0.00000 -0.05945 -0.05954 0.93891 D13 0.61135 0.00002 0.00000 -0.06819 -0.06667 0.54468 D14 -2.92774 -0.00100 0.00000 -0.07325 -0.07349 -3.00124 D15 -0.94204 -0.00027 0.00000 -0.03847 -0.03855 -0.98059 D16 -0.80147 -0.00073 0.00000 -0.01340 -0.01367 -0.81514 D17 -2.01170 0.00069 0.00000 -0.02928 -0.02758 -2.03928 D18 -2.77842 0.00016 0.00000 -0.04183 -0.04052 -2.81894 D19 -0.03433 -0.00086 0.00000 -0.04689 -0.04734 -0.08167 D20 1.95138 -0.00013 0.00000 -0.01211 -0.01240 1.93897 D21 2.09195 -0.00059 0.00000 0.01297 0.01248 2.10443 D22 0.88172 0.00083 0.00000 -0.00292 -0.00143 0.88029 D23 -0.93698 0.00131 0.00000 -0.00178 -0.00209 -0.93907 D24 1.27982 -0.00135 0.00000 -0.00525 -0.00542 1.27440 D25 0.81343 0.00008 0.00000 -0.03845 -0.03840 0.77503 D26 -1.47057 0.00132 0.00000 -0.04071 -0.04083 -1.51140 D27 1.90893 -0.00082 0.00000 -0.04448 -0.04418 1.86475 D28 -0.37508 0.00042 0.00000 -0.04674 -0.04660 -0.42168 D29 1.80745 0.00025 0.00000 0.09962 0.10141 1.90886 D30 -0.29631 0.00160 0.00000 0.22342 0.22211 -0.07420 D31 -2.15005 -0.00070 0.00000 0.09588 0.09710 -2.05295 D32 -0.15428 -0.00058 0.00000 0.10403 0.10631 -0.04797 D33 -0.47766 -0.00105 0.00000 0.11968 0.12230 -0.35536 D34 0.04317 0.00080 0.00000 0.04670 0.04681 0.08998 D35 -0.39780 -0.00001 0.00000 0.04513 0.04523 -0.35257 D36 0.11236 0.00061 0.00000 0.04853 0.04859 0.16095 D37 -1.61533 0.00022 0.00000 0.05160 0.05150 -1.56383 D38 2.08561 0.00066 0.00000 0.05724 0.05677 2.14238 D39 0.01445 0.00055 0.00000 0.04185 0.04208 0.05652 D40 -0.42652 -0.00025 0.00000 0.04028 0.04050 -0.38602 D41 0.08364 0.00037 0.00000 0.04368 0.04385 0.12749 D42 -1.64405 -0.00003 0.00000 0.04675 0.04677 -1.59728 D43 2.05689 0.00042 0.00000 0.05239 0.05203 2.10893 D44 0.48809 -0.00024 0.00000 0.03574 0.03572 0.52380 D45 0.04712 -0.00104 0.00000 0.03416 0.03414 0.08126 D46 0.55728 -0.00042 0.00000 0.03757 0.03749 0.59477 D47 -1.17041 -0.00082 0.00000 0.04064 0.04041 -1.13000 D48 2.53053 -0.00037 0.00000 0.04628 0.04567 2.57620 D49 1.74951 0.00121 0.00000 0.05038 0.05039 1.79990 D50 1.30854 0.00041 0.00000 0.04880 0.04881 1.35735 D51 1.81870 0.00103 0.00000 0.05220 0.05217 1.87086 D52 0.09101 0.00063 0.00000 0.05528 0.05508 0.14609 D53 -2.49123 0.00107 0.00000 0.06092 0.06035 -2.43089 D54 -1.95642 0.00114 0.00000 0.04944 0.04958 -1.90683 D55 -2.39739 0.00033 0.00000 0.04787 0.04800 -2.34938 D56 -1.88723 0.00096 0.00000 0.05127 0.05136 -1.83587 D57 2.66827 0.00056 0.00000 0.05434 0.05427 2.72254 D58 0.08603 0.00100 0.00000 0.05998 0.05954 0.14557 D59 2.78144 0.00075 0.00000 -0.02610 -0.02615 2.75529 D60 2.44992 0.00032 0.00000 -0.02464 -0.02456 2.42536 D61 2.64216 0.00194 0.00000 -0.02914 -0.02904 2.61312 D62 -1.38741 0.00065 0.00000 -0.02659 -0.02670 -1.41411 D63 1.20895 -0.00005 0.00000 -0.02962 -0.02965 1.17931 D64 1.00982 0.00007 0.00000 -0.00353 -0.00693 1.00289 D65 1.24149 0.00001 0.00000 -0.00551 -0.00892 1.23257 D66 1.26147 0.00025 0.00000 -0.01197 -0.01528 1.24619 D67 -1.07091 0.00018 0.00000 -0.01675 -0.01929 -1.09021 D68 2.59756 0.00024 0.00000 -0.00602 -0.00865 2.58891 D69 -3.11858 -0.00048 0.00000 -0.05301 -0.05301 3.11159 D70 -1.04552 -0.00018 0.00000 -0.05240 -0.05240 -1.09792 D71 1.07237 -0.00011 0.00000 -0.05112 -0.05113 1.02125 D72 2.94468 0.00037 0.00000 0.17693 0.17435 3.11903 D73 -1.26833 -0.00030 0.00000 0.16261 0.15697 -1.11136 D74 0.85990 -0.00030 0.00000 0.15526 0.15154 1.01145 D75 0.62159 0.00088 0.00000 -0.12444 -0.12612 0.49547 D76 2.63969 0.00064 0.00000 -0.13604 -0.13874 2.50095 D77 -1.52475 0.00147 0.00000 -0.11165 -0.11316 -1.63791 Item Value Threshold Converged? Maximum Force 0.005783 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.311030 0.001800 NO RMS Displacement 0.053498 0.001200 NO Predicted change in Energy=-1.309094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257736 1.603366 0.094968 2 1 0 -2.267540 1.690913 -0.257762 3 6 0 -0.559527 0.445128 -0.245116 4 1 0 -1.079219 -0.307908 -0.808089 5 6 0 -0.621561 2.734074 0.532359 6 1 0 -1.161254 3.651950 0.574201 7 1 0 0.192271 2.677926 1.205226 8 6 0 0.794610 0.342942 -0.117276 9 1 0 1.289029 0.888537 0.664533 10 1 0 1.326448 -0.506109 -0.501862 11 6 0 0.695785 3.208218 -1.058726 12 6 0 1.500997 2.135041 -1.391377 13 1 0 1.102182 3.955370 -0.416614 14 1 0 2.441152 2.043918 -0.874755 15 8 0 -0.253292 3.682395 -1.986989 16 8 0 1.556268 1.577246 -2.671662 17 6 0 0.328952 4.555037 -2.990599 18 1 0 -0.472621 4.830374 -3.658445 19 1 0 0.736846 5.446729 -2.528039 20 1 0 1.109373 4.043775 -3.535698 21 6 0 0.382443 0.973700 -3.260130 22 1 0 0.687010 0.648033 -4.242829 23 1 0 0.098409 0.119505 -2.665028 24 1 0 -0.431882 1.676681 -3.317293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073214 0.000000 3 C 1.394514 2.114107 0.000000 4 H 2.121403 2.389613 1.074282 0.000000 5 C 1.369134 2.102789 2.418179 3.355579 0.000000 6 H 2.106103 2.400354 3.364085 4.194990 1.065606 7 H 2.118932 3.027408 2.766601 3.819075 1.057462 8 C 2.417817 3.348660 1.363991 2.100492 2.853958 9 H 2.705808 3.760800 2.107423 3.034584 2.659668 10 H 3.388820 4.219389 2.127833 2.433166 3.919585 11 C 2.778993 3.424186 3.142043 3.946721 2.119379 12 C 3.178443 3.960328 2.900944 3.600797 2.926577 13 H 3.370882 4.063007 3.887478 4.804925 2.315903 14 H 3.849184 4.762045 3.457839 4.234212 3.440421 15 O 3.108988 3.318647 3.688875 4.241990 2.716993 16 O 3.946333 4.523422 3.412683 3.737982 4.043136 17 C 4.555289 4.734276 5.021795 5.513124 4.078066 18 H 5.011795 4.964131 5.557765 5.907152 4.688230 19 H 5.062604 5.318519 5.648746 6.274725 4.309270 20 H 4.973985 5.261593 5.153971 5.582735 4.610916 21 C 3.787261 4.068294 3.202656 3.129134 4.299990 22 H 4.848833 5.069292 4.192462 3.978798 5.372742 23 H 3.414462 3.723166 2.528811 2.240025 4.192567 24 H 3.511542 3.567992 3.312293 3.264007 3.996733 6 7 8 9 10 6 H 0.000000 7 H 1.782960 0.000000 8 C 3.905519 2.750268 0.000000 9 H 3.694388 2.167289 1.073941 0.000000 10 H 4.963470 3.786633 1.073149 1.818493 0.000000 11 C 2.512358 2.379120 3.017598 2.949996 3.808420 12 C 3.640342 2.958011 2.309531 2.413600 2.792378 13 H 2.489362 2.256139 3.637834 3.257185 4.467925 14 H 4.202686 3.128218 2.485598 2.243145 2.807892 15 O 2.717538 3.376050 3.968106 4.149092 4.716434 16 O 4.714335 4.254673 2.937434 3.417006 3.016823 17 C 3.967881 4.598606 5.120016 5.265449 5.727479 18 H 4.447268 5.360075 5.855152 6.109798 6.455907 19 H 4.055602 4.679754 5.644799 5.592364 6.315798 20 H 4.711745 5.018264 5.047856 5.256400 5.472909 21 C 4.925254 4.783300 3.231915 4.028912 3.269408 22 H 5.970208 5.834941 4.138218 4.949997 3.966833 23 H 4.955556 4.640388 2.650597 3.618696 2.564910 24 H 4.424635 4.673888 3.677397 4.408813 3.972776 11 12 13 14 15 11 C 0.000000 12 C 1.382292 0.000000 13 H 1.065693 2.103048 0.000000 14 H 2.106120 1.076612 2.378314 0.000000 15 O 1.409704 2.413833 2.092344 3.343905 0.000000 16 O 2.449911 1.397613 3.308611 2.056618 2.859185 17 C 2.383406 3.128511 2.753704 3.904344 1.451808 18 H 3.279498 4.037275 3.708788 4.899321 2.039541 19 H 2.677965 3.583742 2.610697 4.149352 2.094274 20 H 2.646621 2.897370 3.120344 3.585203 2.094266 21 C 3.152370 2.468221 4.182578 3.327712 3.059751 22 H 4.085724 3.317310 5.074521 4.045916 3.896195 23 H 3.532310 2.766193 4.558156 3.520922 3.643846 24 H 2.952687 2.766815 3.994960 3.788822 2.413398 16 17 18 19 20 16 O 0.000000 17 C 3.236551 0.000000 18 H 3.958911 1.079050 0.000000 19 H 3.957901 1.084184 1.766500 0.000000 20 H 2.651422 1.080545 1.771020 1.767040 0.000000 21 C 1.445140 3.591863 3.970356 4.546377 3.166975 22 H 2.021784 4.118369 4.379295 5.096123 3.494208 23 H 2.061651 4.453436 4.848221 5.367093 4.144878 24 H 2.092717 2.995084 3.172353 4.025184 2.833073 21 22 23 24 21 C 0.000000 22 H 1.079128 0.000000 23 H 1.079106 1.765007 0.000000 24 H 1.077299 1.779509 1.769592 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.707106 1.127105 0.827318 2 1 0 1.590772 1.416535 1.854199 3 6 0 2.145956 -0.172233 0.574731 4 1 0 2.376592 -0.797483 1.417318 5 6 0 1.104856 1.891468 -0.135787 6 1 0 0.596607 2.783446 0.149826 7 1 0 1.458133 1.893287 -1.132491 8 6 0 2.051956 -0.749746 -0.657386 9 1 0 2.122128 -0.130701 -1.532148 10 1 0 2.276067 -1.789179 -0.802306 11 6 0 -0.575414 0.733573 -0.708272 12 6 0 -0.210622 -0.548382 -1.074672 13 1 0 -0.725834 1.449171 -1.483509 14 1 0 0.034933 -0.715487 -2.109502 15 8 0 -1.371250 0.931604 0.438329 16 8 0 -0.721077 -1.700364 -0.469945 17 6 0 -2.783440 0.705501 0.188643 18 1 0 -3.287984 0.853280 1.130952 19 1 0 -3.159215 1.416651 -0.538345 20 1 0 -2.952189 -0.299350 -0.171044 21 6 0 -0.489523 -1.956224 0.933389 22 1 0 -1.001725 -2.881825 1.146532 23 1 0 0.570599 -2.081850 1.090968 24 1 0 -0.865518 -1.152787 1.544692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6730171 1.1893718 0.8842194 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.1933403166 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.080559238 A.U. after 13 cycles Convg = 0.3660D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005777299 -0.002715319 -0.007352171 2 1 -0.000398136 0.000497708 -0.000259468 3 6 -0.002471271 -0.002145762 0.002380755 4 1 -0.001453212 -0.000010872 0.001148063 5 6 -0.003642752 -0.003603306 -0.003531607 6 1 -0.004073167 0.004955634 0.000720112 7 1 0.010648079 -0.002688607 0.006676173 8 6 0.002670217 0.008835875 0.006693823 9 1 0.001039054 -0.003289018 -0.000904458 10 1 0.000416864 0.000708770 -0.000722181 11 6 0.002343847 -0.010243831 -0.002310644 12 6 0.002286467 0.005180132 0.002352484 13 1 0.003414298 0.004117792 0.003487326 14 1 -0.003478539 -0.000303138 -0.005161535 15 8 -0.000054963 -0.000327344 -0.003464649 16 8 0.000073850 0.002645800 0.001615783 17 6 -0.000406604 -0.000369252 -0.000545134 18 1 -0.000232406 0.000097442 0.000095041 19 1 0.000030887 0.000163871 -0.000163814 20 1 -0.000154002 -0.000800073 0.000519836 21 6 0.002281482 -0.001729941 0.002745781 22 1 -0.000298335 0.001278065 -0.000444591 23 1 -0.002600135 0.000405481 -0.004563157 24 1 -0.000164224 -0.000660108 0.000988233 ------------------------------------------------------------------- Cartesian Forces: Max 0.010648079 RMS 0.003349530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010416762 RMS 0.001727881 Search for a saddle point. Step number 38 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04628 -0.00251 0.00113 0.00620 0.00666 Eigenvalues --- 0.00826 0.00954 0.01178 0.01525 0.01599 Eigenvalues --- 0.01777 0.01883 0.02201 0.02375 0.02793 Eigenvalues --- 0.03041 0.03535 0.04100 0.04500 0.04973 Eigenvalues --- 0.05860 0.06208 0.06500 0.07267 0.07475 Eigenvalues --- 0.07856 0.08635 0.09341 0.10293 0.10693 Eigenvalues --- 0.11098 0.11201 0.12113 0.13310 0.14043 Eigenvalues --- 0.14146 0.14633 0.15962 0.16637 0.17568 Eigenvalues --- 0.21534 0.22196 0.26703 0.27376 0.28705 Eigenvalues --- 0.29423 0.29992 0.31058 0.31906 0.32401 Eigenvalues --- 0.34825 0.35660 0.37738 0.37908 0.39421 Eigenvalues --- 0.39665 0.40007 0.40306 0.40513 0.41224 Eigenvalues --- 0.42920 0.43539 0.45835 0.50782 0.81653 Eigenvalues --- 2.38878 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 0.40906 0.35705 0.31350 0.29335 0.24692 D6 R15 R17 D10 D18 1 0.21589 0.18834 0.16129 0.15168 -0.14693 RFO step: Lambda0=2.558402130D-06 Lambda=-3.44006863D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06516832 RMS(Int)= 0.00626280 Iteration 2 RMS(Cart)= 0.00608428 RMS(Int)= 0.00168641 Iteration 3 RMS(Cart)= 0.00008082 RMS(Int)= 0.00168492 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00168492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02808 0.00050 0.00000 -0.00163 -0.00163 2.02645 R2 2.63525 -0.00253 0.00000 0.00321 0.00283 2.63808 R3 2.58729 0.00332 0.00000 0.02009 0.02038 2.60767 R4 2.03010 0.00011 0.00000 0.00113 0.00113 2.03123 R5 2.57757 0.00466 0.00000 0.02415 0.02348 2.60104 R6 2.01370 0.00418 0.00000 0.03678 0.03693 2.05063 R7 1.99831 0.01042 0.00000 0.06612 0.06849 2.06680 R8 4.00505 -0.00036 0.00000 -0.01120 -0.01193 3.99311 R9 4.37642 0.00186 0.00000 -0.01362 -0.01408 4.36234 R10 4.74767 0.00199 0.00000 0.01412 0.01479 4.76246 R11 4.49588 0.00156 0.00000 0.01465 0.01391 4.50979 R12 2.02945 -0.00147 0.00000 0.00113 0.00205 2.03150 R13 2.02796 0.00055 0.00000 -0.00131 -0.00070 2.02725 R14 4.36438 0.00001 0.00000 0.02841 0.02701 4.39139 R15 4.69710 -0.00068 0.00000 0.06837 0.06844 4.76554 R16 5.00890 0.00255 0.00000 0.02515 0.02489 5.03380 R17 4.56104 -0.00032 0.00000 0.06269 0.06257 4.62361 R18 5.27683 -0.00048 0.00000 0.01378 0.01312 5.28995 R19 2.61215 -0.00862 0.00000 -0.02416 -0.02371 2.58845 R20 2.01387 0.00482 0.00000 0.02887 0.02977 2.04364 R21 2.66395 0.00248 0.00000 0.01345 0.01345 2.67740 R22 2.03450 -0.00481 0.00000 -0.01439 -0.01371 2.02079 R23 2.64111 -0.00335 0.00000 -0.00968 -0.00868 2.63243 R24 2.74352 -0.00079 0.00000 -0.00265 -0.00265 2.74087 R25 2.73092 0.00008 0.00000 -0.00491 -0.00442 2.72650 R26 2.03911 0.00014 0.00000 0.00054 0.00054 2.03965 R27 2.04881 0.00008 0.00000 0.00032 0.00032 2.04913 R28 2.04193 0.00001 0.00000 -0.00009 -0.00009 2.04184 R29 2.03926 -0.00007 0.00000 -0.00121 -0.00121 2.03805 R30 2.03922 -0.00076 0.00000 0.00640 0.00719 2.04640 R31 2.03580 -0.00036 0.00000 0.00119 0.00119 2.03699 A1 2.04733 0.00234 0.00000 0.03708 0.03653 2.08386 A2 2.06557 0.00162 0.00000 0.02168 0.02063 2.08620 A3 2.13081 -0.00387 0.00000 -0.04529 -0.04495 2.08586 A4 2.05759 -0.00146 0.00000 -0.00545 -0.00579 2.05180 A5 2.13700 0.00014 0.00000 0.00157 0.00112 2.13812 A6 2.06788 0.00125 0.00000 0.00074 0.00131 2.06919 A7 2.08125 -0.00035 0.00000 0.02518 0.02337 2.10462 A8 2.11417 -0.00114 0.00000 -0.03508 -0.03206 2.08211 A9 1.80672 0.00138 0.00000 -0.00334 -0.00521 1.80151 A10 2.27898 0.00249 0.00000 0.00990 0.00740 2.28638 A11 1.99383 0.00159 0.00000 0.01108 0.01078 2.00462 A12 1.50957 -0.00109 0.00000 -0.03739 -0.03603 1.47354 A13 1.28274 -0.00103 0.00000 0.02790 0.02796 1.31070 A14 2.07970 0.00238 0.00000 0.03050 0.02973 2.10944 A15 2.11495 -0.00126 0.00000 -0.03244 -0.03212 2.08283 A16 1.76584 0.00097 0.00000 0.03058 0.02916 1.79500 A17 2.18685 0.00039 0.00000 0.02345 0.02200 2.20885 A18 1.21905 -0.00105 0.00000 -0.01945 -0.01783 1.20122 A19 2.02047 -0.00120 0.00000 -0.01194 -0.01211 2.00836 A20 1.12544 0.00078 0.00000 0.01809 0.01826 1.14370 A21 2.61293 -0.00016 0.00000 0.00715 0.00428 2.61721 A22 1.67491 -0.00057 0.00000 0.00170 0.00223 1.67714 A23 1.28597 0.00043 0.00000 0.01888 0.02027 1.30624 A24 1.17611 -0.00021 0.00000 -0.01230 -0.01548 1.16063 A25 1.50952 -0.00118 0.00000 -0.01006 -0.01298 1.49653 A26 1.94879 0.00188 0.00000 0.02570 0.02564 1.97443 A27 1.72250 -0.00073 0.00000 -0.00129 -0.00141 1.72109 A28 0.74430 0.00295 0.00000 0.02051 0.02096 0.76526 A29 2.38054 0.00270 0.00000 0.03543 0.03294 2.41348 A30 1.33505 -0.00078 0.00000 -0.04401 -0.04319 1.29186 A31 1.44137 -0.00003 0.00000 0.02013 0.02055 1.46192 A32 1.75101 -0.00071 0.00000 -0.02405 -0.02349 1.72752 A33 1.22772 -0.00025 0.00000 0.01895 0.02010 1.24782 A34 2.16409 0.00227 0.00000 0.02560 0.02419 2.18828 A35 2.05689 -0.00060 0.00000 -0.00539 -0.00503 2.05185 A36 2.08847 -0.00187 0.00000 -0.00005 -0.00034 2.08814 A37 2.00167 0.00202 0.00000 -0.00494 -0.00513 1.99654 A38 1.86660 -0.00117 0.00000 -0.03956 -0.03941 1.82719 A39 1.78009 0.00107 0.00000 0.00451 0.00333 1.78341 A40 0.69927 -0.00040 0.00000 -0.00659 -0.00629 0.69298 A41 1.71612 -0.00034 0.00000 -0.01292 -0.01285 1.70327 A42 1.18557 0.00080 0.00000 0.02135 0.02169 1.20727 A43 2.18664 0.00062 0.00000 -0.01367 -0.01560 2.17104 A44 2.24114 -0.00099 0.00000 -0.04289 -0.04295 2.19819 A45 1.39151 0.00003 0.00000 0.02805 0.02923 1.42074 A46 1.48749 0.00101 0.00000 -0.00779 -0.00892 1.47857 A47 2.04757 0.00142 0.00000 0.02615 0.02543 2.07300 A48 2.15717 -0.00066 0.00000 0.02448 0.02601 2.18318 A49 1.95116 -0.00089 0.00000 -0.04606 -0.04629 1.90488 A50 1.96858 0.00122 0.00000 0.00721 0.00721 1.97579 A51 2.10317 -0.00065 0.00000 0.01976 0.01312 2.11629 A52 1.85803 -0.00004 0.00000 -0.00195 -0.00194 1.85609 A53 1.92869 0.00064 0.00000 0.00446 0.00446 1.93315 A54 1.93263 -0.00152 0.00000 -0.00315 -0.00315 1.92948 A55 1.91099 -0.00002 0.00000 -0.00130 -0.00130 1.90970 A56 1.92307 0.00053 0.00000 0.00466 0.00466 1.92773 A57 1.90991 0.00041 0.00000 -0.00261 -0.00261 1.90730 A58 1.84171 -0.00094 0.00000 -0.00693 -0.00475 1.83695 A59 1.89634 0.00259 0.00000 0.05555 0.04765 1.94399 A60 1.94235 -0.00038 0.00000 -0.00575 -0.00409 1.93825 A61 1.91516 0.00053 0.00000 0.00778 0.00957 1.92473 A62 1.94115 -0.00008 0.00000 -0.00209 -0.00237 1.93879 A63 1.92499 -0.00159 0.00000 -0.04483 -0.04312 1.88187 A64 1.97601 -0.00250 0.00000 0.02863 0.01671 1.99272 D1 -0.03788 -0.00027 0.00000 -0.00402 -0.00293 -0.04081 D2 2.88293 -0.00049 0.00000 -0.02047 -0.01975 2.86318 D3 -2.87614 -0.00094 0.00000 -0.05884 -0.05641 -2.93255 D4 0.04466 -0.00117 0.00000 -0.07529 -0.07323 -0.02857 D5 0.07207 0.00014 0.00000 0.01226 0.01130 0.08338 D6 2.73566 0.00080 0.00000 0.01835 0.01920 2.75486 D7 -1.81738 -0.00064 0.00000 0.00056 0.00080 -1.81658 D8 -1.89633 -0.00009 0.00000 0.03447 0.03597 -1.86036 D9 2.90731 0.00092 0.00000 0.07002 0.06747 2.97478 D10 -0.71228 0.00158 0.00000 0.07611 0.07537 -0.63692 D11 1.01786 0.00015 0.00000 0.05832 0.05697 1.07482 D12 0.93891 0.00070 0.00000 0.09223 0.09214 1.03105 D13 0.54468 0.00156 0.00000 0.08122 0.08243 0.62711 D14 -3.00124 0.00108 0.00000 0.03945 0.04057 -2.96066 D15 -0.98059 0.00053 0.00000 0.03700 0.03681 -0.94378 D16 -0.81514 -0.00106 0.00000 0.02952 0.02975 -0.78539 D17 -2.03928 0.00175 0.00000 0.07583 0.07971 -1.95957 D18 -2.81894 0.00101 0.00000 0.06393 0.06459 -2.75435 D19 -0.08167 0.00053 0.00000 0.02217 0.02273 -0.05894 D20 1.93897 -0.00002 0.00000 0.01971 0.01898 1.95795 D21 2.10443 -0.00161 0.00000 0.01224 0.01191 2.11634 D22 0.88029 0.00120 0.00000 0.05855 0.06187 0.94216 D23 -0.93907 -0.00177 0.00000 -0.06522 -0.06531 -1.00438 D24 1.27440 -0.00351 0.00000 -0.05352 -0.05370 1.22070 D25 0.77503 0.00093 0.00000 -0.01839 -0.01794 0.75709 D26 -1.51140 0.00172 0.00000 -0.02831 -0.02917 -1.54057 D27 1.86475 -0.00095 0.00000 -0.06407 -0.06411 1.80064 D28 -0.42168 -0.00015 0.00000 -0.07399 -0.07534 -0.49702 D29 1.90886 0.00167 0.00000 0.25264 0.25262 2.16148 D30 -0.07420 -0.00128 0.00000 0.22197 0.22151 0.14730 D31 -2.05295 0.00048 0.00000 0.21033 0.20871 -1.84424 D32 -0.04797 -0.00027 0.00000 0.19668 0.19590 0.14793 D33 -0.35536 0.00020 0.00000 0.21328 0.21272 -0.14264 D34 0.08998 -0.00084 0.00000 0.02539 0.02531 0.11529 D35 -0.35257 -0.00071 0.00000 0.02435 0.02467 -0.32790 D36 0.16095 -0.00075 0.00000 0.04321 0.04256 0.20350 D37 -1.56383 -0.00140 0.00000 0.00771 0.00787 -1.55596 D38 2.14238 -0.00089 0.00000 0.01260 0.01132 2.15370 D39 0.05652 0.00014 0.00000 0.07968 0.08111 0.13763 D40 -0.38602 0.00027 0.00000 0.07864 0.08047 -0.30556 D41 0.12749 0.00024 0.00000 0.09751 0.09836 0.22585 D42 -1.59728 -0.00041 0.00000 0.06200 0.06367 -1.53361 D43 2.10893 0.00009 0.00000 0.06690 0.06712 2.17604 D44 0.52380 0.00078 0.00000 0.01836 0.01663 0.54043 D45 0.08126 0.00091 0.00000 0.01732 0.01599 0.09724 D46 0.59477 0.00087 0.00000 0.03619 0.03388 0.62865 D47 -1.13000 0.00022 0.00000 0.00069 -0.00081 -1.13081 D48 2.57620 0.00073 0.00000 0.00558 0.00264 2.57884 D49 1.79990 0.00013 0.00000 0.02769 0.02755 1.82745 D50 1.35735 0.00026 0.00000 0.02665 0.02691 1.38426 D51 1.87086 0.00023 0.00000 0.04552 0.04480 1.91566 D52 0.14609 -0.00042 0.00000 0.01001 0.01011 0.15620 D53 -2.43089 0.00008 0.00000 0.01491 0.01356 -2.41733 D54 -1.90683 -0.00007 0.00000 0.00645 0.00645 -1.90039 D55 -2.34938 0.00005 0.00000 0.00541 0.00581 -2.34358 D56 -1.83587 0.00002 0.00000 0.02428 0.02370 -1.81217 D57 2.72254 -0.00063 0.00000 -0.01122 -0.01099 2.71155 D58 0.14557 -0.00012 0.00000 -0.00633 -0.00754 0.13802 D59 2.75529 0.00054 0.00000 -0.01542 -0.01589 2.73940 D60 2.42536 -0.00106 0.00000 -0.04276 -0.04189 2.38347 D61 2.61312 0.00221 0.00000 0.02562 0.02627 2.63939 D62 -1.41411 0.00139 0.00000 0.01606 0.01539 -1.39872 D63 1.17931 0.00043 0.00000 -0.00474 -0.00511 1.17419 D64 1.00289 -0.00089 0.00000 0.00917 0.00773 1.01062 D65 1.23257 -0.00060 0.00000 0.03507 0.03318 1.26575 D66 1.24619 -0.00063 0.00000 -0.00654 -0.00855 1.23764 D67 -1.09021 0.00017 0.00000 0.04338 0.04222 -1.04799 D68 2.58891 0.00000 0.00000 0.02896 0.02733 2.61623 D69 3.11159 -0.00010 0.00000 0.08783 0.08783 -3.08376 D70 -1.09792 0.00021 0.00000 0.08755 0.08755 -1.01037 D71 1.02125 0.00014 0.00000 0.08515 0.08514 1.10639 D72 3.11903 -0.00174 0.00000 0.14514 0.14607 -3.01809 D73 -1.11136 -0.00035 0.00000 0.17777 0.17907 -0.93229 D74 1.01145 -0.00085 0.00000 0.15514 0.15407 1.16551 D75 0.49547 0.00040 0.00000 -0.22291 -0.22522 0.27025 D76 2.50095 0.00099 0.00000 -0.19630 -0.19783 2.30312 D77 -1.63791 0.00019 0.00000 -0.22355 -0.22258 -1.86049 Item Value Threshold Converged? Maximum Force 0.010417 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.395075 0.001800 NO RMS Displacement 0.066261 0.001200 NO Predicted change in Energy=-2.721441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295321 1.622532 0.087525 2 1 0 -2.307312 1.732621 -0.249652 3 6 0 -0.594388 0.454620 -0.218284 4 1 0 -1.119418 -0.314273 -0.755419 5 6 0 -0.608060 2.726792 0.548462 6 1 0 -1.105677 3.686300 0.644734 7 1 0 0.249168 2.584796 1.212680 8 6 0 0.774755 0.363857 -0.110002 9 1 0 1.300504 0.872073 0.678020 10 1 0 1.278208 -0.493371 -0.513171 11 6 0 0.689889 3.191286 -1.052980 12 6 0 1.514433 2.152633 -1.395812 13 1 0 1.094063 3.958943 -0.407324 14 1 0 2.460312 2.062739 -0.905146 15 8 0 -0.275311 3.655317 -1.980582 16 8 0 1.602604 1.585622 -2.665155 17 6 0 0.279068 4.539098 -2.988193 18 1 0 -0.551798 4.869676 -3.592634 19 1 0 0.753606 5.398107 -2.526963 20 1 0 1.002864 4.015035 -3.595603 21 6 0 0.454990 0.979858 -3.295794 22 1 0 0.834978 0.519402 -4.193973 23 1 0 0.000174 0.234404 -2.655378 24 1 0 -0.295189 1.718775 -3.526357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072350 0.000000 3 C 1.396010 2.137377 0.000000 4 H 2.119602 2.420056 1.074880 0.000000 5 C 1.379920 2.124340 2.398093 3.348084 0.000000 6 H 2.146062 2.461852 3.383780 4.238538 1.085148 7 H 2.139479 3.065976 2.701276 3.761787 1.093704 8 C 2.430739 3.375227 1.376414 2.112892 2.815886 9 H 2.765896 3.823279 2.137345 3.052571 2.664467 10 H 3.385400 4.228527 2.119495 2.416479 3.880016 11 C 2.775391 3.428740 3.136148 3.956145 2.113064 12 C 3.221182 4.011961 2.952447 3.665092 2.935104 13 H 3.378290 4.068258 3.894468 4.825043 2.308451 14 H 3.909470 4.823784 3.519804 4.299660 3.459603 15 O 3.074037 3.289667 3.667692 4.239244 2.714580 16 O 3.997071 4.598229 3.477515 3.829634 4.064066 17 C 4.521625 4.697370 5.011814 5.522341 4.071778 18 H 4.963904 4.909020 5.557047 5.936776 4.663024 19 H 5.028779 5.290667 5.620067 6.267207 4.295148 20 H 4.956930 5.230877 5.160819 5.595859 4.629030 21 C 3.863090 4.180425 3.293651 3.256846 4.354326 22 H 4.907779 5.186864 4.225327 4.042070 5.426382 23 H 3.335974 3.654677 2.518219 2.272527 4.104453 24 H 3.750956 3.845209 3.554006 3.534224 4.209292 6 7 8 9 10 6 H 0.000000 7 H 1.836159 0.000000 8 C 3.891565 2.637859 0.000000 9 H 3.702795 2.079564 1.075024 0.000000 10 H 4.949071 3.675948 1.072777 1.812146 0.000000 11 C 2.520184 2.386478 2.981739 2.957695 3.770174 12 C 3.657997 2.931193 2.323823 2.446708 2.799321 13 H 2.453572 2.286163 3.621464 3.278621 4.457377 14 H 4.213592 3.105944 2.521817 2.295486 2.843363 15 O 2.753681 3.408521 3.928794 4.159063 4.666726 16 O 4.764766 4.227025 2.950737 3.431798 3.009730 17 C 3.980320 4.633306 5.095324 5.285028 5.696469 18 H 4.434237 5.380824 5.847296 6.135987 6.449363 19 H 4.055476 4.706815 5.584427 5.572791 6.248206 20 H 4.747049 5.072793 5.052975 5.313253 5.468357 21 C 5.028745 4.790044 3.260518 4.064199 3.254394 22 H 6.099875 5.817295 4.087376 4.906874 3.843236 23 H 4.901962 4.533013 2.663771 3.634422 2.598476 24 H 4.682526 4.848174 3.827802 4.576017 4.055670 11 12 13 14 15 11 C 0.000000 12 C 1.369747 0.000000 13 H 1.081445 2.101564 0.000000 14 H 2.104726 1.069356 2.389572 0.000000 15 O 1.416821 2.408982 2.107727 3.343128 0.000000 16 O 2.451595 1.393021 3.314976 2.015176 2.877297 17 C 2.393830 3.123622 2.767974 3.902470 1.450408 18 H 3.287647 4.059268 3.699256 4.916736 2.037111 19 H 2.654571 3.520150 2.584564 4.082624 2.096311 20 H 2.690994 2.927341 3.190076 3.629625 2.090794 21 C 3.158451 2.471387 4.198407 3.302900 3.069398 22 H 4.126240 3.310409 5.122136 3.979948 3.995723 23 H 3.433153 2.749380 4.485814 3.529646 3.497697 24 H 3.042411 2.828814 4.083717 3.818619 2.477905 16 17 18 19 20 16 O 0.000000 17 C 3.252556 0.000000 18 H 4.035675 1.079337 0.000000 19 H 3.908316 1.084351 1.766062 0.000000 20 H 2.669733 1.080495 1.774089 1.765505 0.000000 21 C 1.442800 3.576836 4.028947 4.494574 3.098766 22 H 2.015778 4.233308 4.605392 5.156289 3.550449 23 H 2.096107 4.326538 4.761183 5.219959 4.022758 24 H 2.088305 2.928073 3.162028 3.954270 2.638664 21 22 23 24 21 C 0.000000 22 H 1.078487 0.000000 23 H 1.082909 1.773526 0.000000 24 H 1.077927 1.778056 1.746196 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.739752 1.094476 0.842650 2 1 0 1.629747 1.435096 1.853497 3 6 0 2.153921 -0.216909 0.602697 4 1 0 2.385572 -0.829149 1.455261 5 6 0 1.197424 1.835289 -0.187523 6 1 0 0.729862 2.794639 0.008893 7 1 0 1.595187 1.716300 -1.199360 8 6 0 2.013977 -0.823910 -0.624691 9 1 0 2.135833 -0.263666 -1.534061 10 1 0 2.191734 -1.878165 -0.713001 11 6 0 -0.526290 0.734597 -0.718868 12 6 0 -0.249775 -0.558151 -1.077406 13 1 0 -0.654553 1.457569 -1.512835 14 1 0 -0.029422 -0.772354 -2.101654 15 8 0 -1.305546 0.989924 0.436532 16 8 0 -0.803274 -1.689846 -0.482922 17 6 0 -2.730042 0.837232 0.210304 18 1 0 -3.215552 1.112403 1.134171 19 1 0 -3.065911 1.495326 -0.583372 20 1 0 -2.965352 -0.184689 -0.050036 21 6 0 -0.620818 -1.962462 0.922092 22 1 0 -1.037603 -2.945046 1.076862 23 1 0 0.427523 -1.952457 1.193335 24 1 0 -1.125392 -1.227390 1.527897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6515223 1.1888776 0.8806331 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 570.8231385884 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.079796534 A.U. after 13 cycles Convg = 0.7781D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007155392 0.004226488 0.004029421 2 1 0.000362484 -0.000444182 -0.000567253 3 6 0.002481611 0.001642244 -0.001889093 4 1 0.000461322 -0.000244746 -0.000289012 5 6 0.005314223 -0.000708274 0.006787409 6 1 0.002927755 -0.008535544 -0.000668885 7 1 -0.012315832 0.002805926 -0.008176295 8 6 -0.005157599 0.002862392 0.004285241 9 1 -0.001223395 -0.000687709 -0.002968192 10 1 0.001602583 -0.000357806 0.000141558 11 6 -0.002401492 0.012156247 0.003091542 12 6 0.005073972 -0.008427821 0.001157147 13 1 -0.000813576 -0.003631574 -0.003883567 14 1 -0.000869600 0.001511495 0.002306831 15 8 0.001715906 -0.002003282 0.000470310 16 8 -0.004444228 -0.002441244 -0.000359083 17 6 0.000153918 -0.000694599 0.000165305 18 1 0.000216241 -0.000273981 -0.000256966 19 1 -0.000170057 0.000168633 0.000002327 20 1 0.000182963 -0.000139796 0.000054629 21 6 -0.004858182 0.001069940 0.000973599 22 1 -0.000938275 0.000220939 -0.000584180 23 1 0.005077684 0.001291879 -0.003023522 24 1 0.000466182 0.000634373 -0.000799270 ------------------------------------------------------------------- Cartesian Forces: Max 0.012315832 RMS 0.003624091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012456269 RMS 0.001783882 Search for a saddle point. Step number 39 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04622 -0.00250 0.00110 0.00591 0.00674 Eigenvalues --- 0.00813 0.00947 0.01160 0.01512 0.01599 Eigenvalues --- 0.01775 0.01885 0.02230 0.02414 0.02792 Eigenvalues --- 0.03035 0.03591 0.04099 0.04553 0.04929 Eigenvalues --- 0.05842 0.06183 0.06570 0.07291 0.07323 Eigenvalues --- 0.07854 0.08507 0.09282 0.10282 0.10691 Eigenvalues --- 0.10928 0.11200 0.12104 0.13278 0.14043 Eigenvalues --- 0.14254 0.14566 0.15963 0.16634 0.17626 Eigenvalues --- 0.21547 0.22196 0.26606 0.27214 0.28969 Eigenvalues --- 0.29528 0.29925 0.31291 0.31932 0.32244 Eigenvalues --- 0.34793 0.35632 0.37740 0.37910 0.39418 Eigenvalues --- 0.39641 0.40001 0.40306 0.40511 0.41228 Eigenvalues --- 0.42903 0.43459 0.45914 0.50766 0.81627 Eigenvalues --- 2.38257 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 0.41227 0.35585 0.31398 0.29352 0.24604 D6 R15 R17 D18 D10 1 0.21266 0.18832 0.16012 -0.14981 0.14777 RFO step: Lambda0=1.321684885D-05 Lambda=-3.60187380D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.05334784 RMS(Int)= 0.00549682 Iteration 2 RMS(Cart)= 0.00604995 RMS(Int)= 0.00109723 Iteration 3 RMS(Cart)= 0.00004029 RMS(Int)= 0.00109661 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00109661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02645 -0.00021 0.00000 0.00134 0.00134 2.02779 R2 2.63808 -0.00186 0.00000 -0.01695 -0.01674 2.62133 R3 2.60767 -0.00662 0.00000 -0.02002 -0.01979 2.58788 R4 2.03123 0.00009 0.00000 0.00034 0.00034 2.03157 R5 2.60104 -0.00579 0.00000 -0.02590 -0.02591 2.57513 R6 2.05063 -0.00642 0.00000 -0.05009 -0.05011 2.00052 R7 2.06680 -0.01246 0.00000 -0.08569 -0.08566 1.98114 R8 3.99311 0.00116 0.00000 0.05100 0.05089 4.04401 R9 4.36234 -0.00067 0.00000 0.04698 0.04673 4.40907 R10 4.76246 -0.00138 0.00000 0.07286 0.07258 4.83504 R11 4.50979 -0.00178 0.00000 0.01930 0.01968 4.52947 R12 2.03150 -0.00266 0.00000 -0.02406 -0.02384 2.00766 R13 2.02725 0.00145 0.00000 0.01130 0.01166 2.03891 R14 4.39139 -0.00114 0.00000 -0.00160 -0.00283 4.38856 R15 4.76554 -0.00093 0.00000 -0.04181 -0.04188 4.72366 R16 5.03380 0.00223 0.00000 0.08297 0.08277 5.11656 R17 4.62361 -0.00061 0.00000 0.04342 0.04380 4.66741 R18 5.28995 -0.00103 0.00000 -0.05429 -0.05519 5.23476 R19 2.58845 0.00312 0.00000 0.03317 0.03298 2.62142 R20 2.04364 -0.00410 0.00000 -0.01660 -0.01632 2.02732 R21 2.67740 -0.00268 0.00000 -0.01896 -0.01896 2.65844 R22 2.02079 0.00054 0.00000 -0.00549 -0.00385 2.01694 R23 2.63243 0.00101 0.00000 0.00894 0.00873 2.64116 R24 2.74087 -0.00040 0.00000 -0.00092 -0.00092 2.73995 R25 2.72650 -0.00050 0.00000 0.00545 0.00667 2.73317 R26 2.03965 -0.00011 0.00000 -0.00147 -0.00147 2.03818 R27 2.04913 0.00006 0.00000 0.00039 0.00039 2.04951 R28 2.04184 0.00016 0.00000 0.00116 0.00116 2.04300 R29 2.03805 0.00006 0.00000 0.00053 0.00053 2.03857 R30 2.04640 -0.00303 0.00000 -0.01011 -0.00891 2.03749 R31 2.03699 0.00028 0.00000 0.00040 0.00040 2.03738 A1 2.08386 -0.00237 0.00000 -0.02039 -0.02077 2.06309 A2 2.08620 -0.00125 0.00000 -0.01124 -0.01190 2.07430 A3 2.08586 0.00356 0.00000 0.02176 0.02198 2.10784 A4 2.05180 0.00061 0.00000 -0.00067 -0.00120 2.05060 A5 2.13812 -0.00019 0.00000 -0.01333 -0.01339 2.12473 A6 2.06919 -0.00041 0.00000 0.00464 0.00432 2.07351 A7 2.10462 -0.00076 0.00000 -0.03813 -0.03873 2.06589 A8 2.08211 0.00144 0.00000 0.04311 0.04398 2.12609 A9 1.80151 -0.00142 0.00000 -0.00524 -0.00596 1.79555 A10 2.28638 -0.00243 0.00000 -0.01472 -0.01526 2.27112 A11 2.00462 -0.00100 0.00000 -0.01914 -0.01945 1.98517 A12 1.47354 0.00182 0.00000 0.04399 0.04465 1.51819 A13 1.31070 0.00105 0.00000 -0.00358 -0.00362 1.30709 A14 2.10944 0.00006 0.00000 0.01169 0.01091 2.12035 A15 2.08283 0.00086 0.00000 0.00133 0.00212 2.08494 A16 1.79500 -0.00060 0.00000 -0.00025 -0.00172 1.79328 A17 2.20885 -0.00071 0.00000 -0.00590 -0.00783 2.20102 A18 1.20122 -0.00069 0.00000 -0.04690 -0.04433 1.15690 A19 2.00836 -0.00076 0.00000 -0.00814 -0.00851 1.99984 A20 1.14370 -0.00021 0.00000 0.00292 0.00453 1.14822 A21 2.61721 -0.00052 0.00000 0.00102 -0.00193 2.61528 A22 1.67714 0.00008 0.00000 -0.00797 -0.00722 1.66992 A23 1.30624 0.00149 0.00000 0.03803 0.03843 1.34467 A24 1.16063 -0.00120 0.00000 -0.02657 -0.02822 1.13241 A25 1.49653 -0.00016 0.00000 0.00853 0.00464 1.50118 A26 1.97443 -0.00157 0.00000 -0.05854 -0.05866 1.91577 A27 1.72109 0.00256 0.00000 0.06192 0.06167 1.78276 A28 0.76526 -0.00370 0.00000 -0.04043 -0.03995 0.72532 A29 2.41348 -0.00291 0.00000 -0.07926 -0.07922 2.33427 A30 1.29186 0.00126 0.00000 0.02265 0.02246 1.31431 A31 1.46192 0.00317 0.00000 0.06458 0.06491 1.52683 A32 1.72752 0.00132 0.00000 -0.02889 -0.02931 1.69821 A33 1.24782 0.00048 0.00000 0.00040 0.00080 1.24862 A34 2.18828 -0.00037 0.00000 0.03536 0.03513 2.22341 A35 2.05185 0.00075 0.00000 -0.00235 -0.00261 2.04924 A36 2.08814 -0.00252 0.00000 -0.00612 -0.00547 2.08266 A37 1.99654 0.00160 0.00000 0.00641 0.00603 2.00257 A38 1.82719 0.00050 0.00000 0.03589 0.03676 1.86396 A39 1.78341 0.00078 0.00000 -0.00335 -0.00423 1.77919 A40 0.69298 -0.00027 0.00000 0.00018 0.00003 0.69300 A41 1.70327 0.00113 0.00000 0.04888 0.04934 1.75261 A42 1.20727 -0.00039 0.00000 -0.03518 -0.03392 1.17335 A43 2.17104 0.00076 0.00000 -0.01430 -0.01513 2.15591 A44 2.19819 0.00086 0.00000 0.04300 0.04359 2.24178 A45 1.42074 0.00041 0.00000 0.00202 0.00299 1.42373 A46 1.47857 0.00096 0.00000 -0.01454 -0.01523 1.46334 A47 2.07300 -0.00102 0.00000 -0.03283 -0.03287 2.04013 A48 2.18318 -0.00323 0.00000 -0.02978 -0.02938 2.15379 A49 1.90488 0.00397 0.00000 0.05689 0.05694 1.96182 A50 1.97579 -0.00144 0.00000 -0.00241 -0.00241 1.97338 A51 2.11629 0.00045 0.00000 0.01853 0.01544 2.13173 A52 1.85609 0.00021 0.00000 0.00332 0.00331 1.85940 A53 1.93315 0.00009 0.00000 -0.00238 -0.00238 1.93077 A54 1.92948 -0.00026 0.00000 0.00593 0.00592 1.93540 A55 1.90970 0.00004 0.00000 0.00211 0.00211 1.91181 A56 1.92773 -0.00015 0.00000 -0.00016 -0.00017 1.92756 A57 1.90730 0.00008 0.00000 -0.00848 -0.00848 1.89882 A58 1.83695 0.00066 0.00000 -0.00024 -0.00036 1.83659 A59 1.94399 -0.00228 0.00000 -0.00885 -0.01327 1.93072 A60 1.93825 0.00056 0.00000 0.01152 0.01378 1.95204 A61 1.92473 0.00014 0.00000 -0.00729 -0.00646 1.91827 A62 1.93879 -0.00086 0.00000 -0.00621 -0.00624 1.93254 A63 1.88187 0.00168 0.00000 0.01037 0.01168 1.89355 A64 1.99272 0.00225 0.00000 0.02044 0.01316 2.00589 D1 -0.04081 0.00008 0.00000 -0.00800 -0.00770 -0.04851 D2 2.86318 0.00007 0.00000 -0.05274 -0.05212 2.81106 D3 -2.93255 0.00051 0.00000 0.03799 0.03830 -2.89425 D4 -0.02857 0.00050 0.00000 -0.00675 -0.00612 -0.03469 D5 0.08338 0.00023 0.00000 0.09625 0.09626 0.17964 D6 2.75486 -0.00081 0.00000 0.05746 0.05783 2.81270 D7 -1.81658 0.00072 0.00000 0.07695 0.07729 -1.73930 D8 -1.86036 0.00049 0.00000 0.08264 0.08270 -1.77765 D9 2.97478 -0.00036 0.00000 0.04889 0.04873 3.02352 D10 -0.63692 -0.00140 0.00000 0.01010 0.01031 -0.62661 D11 1.07482 0.00013 0.00000 0.02959 0.02976 1.10458 D12 1.03105 -0.00010 0.00000 0.03528 0.03518 1.06623 D13 0.62711 -0.00035 0.00000 0.03934 0.03940 0.66652 D14 -2.96066 -0.00015 0.00000 0.04975 0.04904 -2.91163 D15 -0.94378 -0.00080 0.00000 0.00410 0.00364 -0.94014 D16 -0.78539 0.00024 0.00000 0.03065 0.03015 -0.75524 D17 -1.95957 0.00061 0.00000 0.05933 0.06090 -1.89867 D18 -2.75435 -0.00022 0.00000 -0.00655 -0.00633 -2.76068 D19 -0.05894 -0.00003 0.00000 0.00386 0.00330 -0.05564 D20 1.95795 -0.00068 0.00000 -0.04178 -0.04210 1.91585 D21 2.11634 0.00036 0.00000 -0.01524 -0.01559 2.10075 D22 0.94216 0.00073 0.00000 0.01345 0.01516 0.95732 D23 -1.00438 0.00122 0.00000 -0.01655 -0.01580 -1.02018 D24 1.22070 -0.00095 0.00000 -0.01376 -0.01439 1.20632 D25 0.75709 -0.00103 0.00000 -0.01566 -0.01556 0.74152 D26 -1.54057 0.00202 0.00000 0.00191 0.00159 -1.53898 D27 1.80064 -0.00210 0.00000 -0.08584 -0.08447 1.71616 D28 -0.49702 0.00095 0.00000 -0.06827 -0.06732 -0.56434 D29 2.16148 -0.00090 0.00000 0.20762 0.20972 2.37120 D30 0.14730 0.00037 0.00000 0.26456 0.26382 0.41112 D31 -1.84424 -0.00044 0.00000 0.21337 0.21359 -1.63065 D32 0.14793 -0.00136 0.00000 0.15989 0.16080 0.30873 D33 -0.14264 -0.00048 0.00000 0.19844 0.20090 0.05826 D34 0.11529 0.00075 0.00000 0.02241 0.02210 0.13739 D35 -0.32790 0.00107 0.00000 0.02423 0.02375 -0.30415 D36 0.20350 0.00117 0.00000 0.04163 0.04184 0.24534 D37 -1.55596 0.00086 0.00000 0.03645 0.03648 -1.51947 D38 2.15370 0.00020 0.00000 0.03146 0.03015 2.18385 D39 0.13763 -0.00084 0.00000 0.01045 0.01061 0.14825 D40 -0.30556 -0.00053 0.00000 0.01227 0.01226 -0.29329 D41 0.22585 -0.00043 0.00000 0.02967 0.03035 0.25620 D42 -1.53361 -0.00074 0.00000 0.02449 0.02500 -1.50862 D43 2.17604 -0.00140 0.00000 0.01951 0.01866 2.19471 D44 0.54043 -0.00102 0.00000 0.00649 0.00633 0.54676 D45 0.09724 -0.00070 0.00000 0.00831 0.00798 0.10522 D46 0.62865 -0.00060 0.00000 0.02571 0.02607 0.65471 D47 -1.13081 -0.00091 0.00000 0.02053 0.02071 -1.11010 D48 2.57884 -0.00157 0.00000 0.01554 0.01438 2.59322 D49 1.82745 0.00019 0.00000 -0.00747 -0.00742 1.82003 D50 1.38426 0.00050 0.00000 -0.00565 -0.00577 1.37849 D51 1.91566 0.00061 0.00000 0.01175 0.01232 1.92798 D52 0.15620 0.00030 0.00000 0.00657 0.00696 0.16317 D53 -2.41733 -0.00037 0.00000 0.00158 0.00063 -2.41670 D54 -1.90039 0.00043 0.00000 -0.00906 -0.00910 -1.90949 D55 -2.34358 0.00074 0.00000 -0.00724 -0.00745 -2.35103 D56 -1.81217 0.00085 0.00000 0.01016 0.01064 -1.80154 D57 2.71155 0.00053 0.00000 0.00498 0.00528 2.71683 D58 0.13802 -0.00013 0.00000 0.00000 -0.00105 0.13697 D59 2.73940 0.00064 0.00000 0.02631 0.02657 2.76597 D60 2.38347 0.00190 0.00000 0.05004 0.04914 2.43261 D61 2.63939 0.00080 0.00000 0.01043 0.01103 2.65042 D62 -1.39872 -0.00076 0.00000 -0.00364 -0.00358 -1.40229 D63 1.17419 -0.00074 0.00000 -0.00781 -0.00784 1.16636 D64 1.01062 0.00036 0.00000 0.05121 0.05010 1.06072 D65 1.26575 -0.00067 0.00000 0.05140 0.04994 1.31569 D66 1.23764 0.00133 0.00000 0.05320 0.05223 1.28987 D67 -1.04799 0.00096 0.00000 0.02350 0.02208 -1.02591 D68 2.61623 0.00148 0.00000 0.04076 0.03910 2.65534 D69 -3.08376 -0.00063 0.00000 0.02170 0.02171 -3.06205 D70 -1.01037 -0.00041 0.00000 0.02491 0.02492 -0.98545 D71 1.10639 -0.00043 0.00000 0.01661 0.01659 1.12298 D72 -3.01809 0.00006 0.00000 0.12975 0.13074 -2.88735 D73 -0.93229 -0.00059 0.00000 0.11613 0.11585 -0.81644 D74 1.16551 0.00039 0.00000 0.13111 0.13098 1.29649 D75 0.27025 0.00141 0.00000 -0.17864 -0.17603 0.09422 D76 2.30312 0.00093 0.00000 -0.18884 -0.18830 2.11482 D77 -1.86049 0.00102 0.00000 -0.19431 -0.19254 -2.05303 Item Value Threshold Converged? Maximum Force 0.012456 0.000450 NO RMS Force 0.001784 0.000300 NO Maximum Displacement 0.280875 0.001800 NO RMS Displacement 0.053739 0.001200 NO Predicted change in Energy=-2.647179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259277 1.588306 0.129046 2 1 0 -2.258480 1.701821 -0.245339 3 6 0 -0.568533 0.427694 -0.187239 4 1 0 -1.090111 -0.320877 -0.755880 5 6 0 -0.596422 2.694747 0.589259 6 1 0 -1.143273 3.592353 0.715563 7 1 0 0.238325 2.616917 1.218725 8 6 0 0.788833 0.353019 -0.092687 9 1 0 1.316884 0.826686 0.698207 10 1 0 1.307152 -0.479074 -0.543345 11 6 0 0.658437 3.220362 -1.062601 12 6 0 1.491870 2.156564 -1.375710 13 1 0 1.056008 3.989441 -0.429059 14 1 0 2.415985 2.094937 -0.845257 15 8 0 -0.276553 3.666498 -2.014341 16 8 0 1.571042 1.590654 -2.651201 17 6 0 0.307105 4.529141 -3.023031 18 1 0 -0.506791 4.871516 -3.642420 19 1 0 0.794871 5.380841 -2.561563 20 1 0 1.033170 3.991517 -3.616819 21 6 0 0.418144 1.020894 -3.313070 22 1 0 0.818034 0.443934 -4.132182 23 1 0 -0.125574 0.376468 -2.641066 24 1 0 -0.253701 1.782483 -3.674990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073060 0.000000 3 C 1.387149 2.117238 0.000000 4 H 2.111088 2.391035 1.075061 0.000000 5 C 1.369446 2.108291 2.396508 3.338729 0.000000 6 H 2.091330 2.396065 3.340724 4.181069 1.058629 7 H 2.118550 3.035609 2.724050 3.780799 1.048374 8 C 2.402052 3.335969 1.362702 2.103423 2.804936 9 H 2.746018 3.799917 2.120850 3.037251 2.676240 10 H 3.363440 4.190328 2.113583 2.411860 3.870339 11 C 2.785903 3.388553 3.173438 3.961297 2.139996 12 C 3.186850 3.943305 2.940529 3.631601 2.917483 13 H 3.381933 4.031474 3.922199 4.826124 2.333179 14 H 3.835816 4.729171 3.481383 4.258738 3.390015 15 O 3.143045 3.304143 3.730067 4.259666 2.797383 16 O 3.967428 4.523911 3.464299 3.785225 4.051852 17 C 4.586682 4.721391 5.062640 5.533069 4.150904 18 H 5.056644 4.965434 5.629355 5.969365 4.759565 19 H 5.083524 5.312536 5.659501 6.270824 4.367892 20 H 5.006220 5.238754 5.198875 5.593750 4.693429 21 C 3.870899 4.127827 3.331102 3.257976 4.365696 22 H 4.876769 5.114174 4.181556 3.952894 5.418381 23 H 3.229142 3.470643 2.494014 2.229473 4.003887 24 H 3.939490 3.973431 3.754861 3.693902 4.374186 6 7 8 9 10 6 H 0.000000 7 H 1.764500 0.000000 8 C 3.857406 2.673592 0.000000 9 H 3.701565 2.153869 1.062408 0.000000 10 H 4.915887 3.719199 1.078947 1.801820 0.000000 11 C 2.558594 2.396892 3.029752 3.043630 3.791607 12 C 3.657717 2.917943 2.322323 2.469885 2.770115 13 H 2.510911 2.295129 3.661706 3.367759 4.477025 14 H 4.164940 3.045437 2.499653 2.280080 2.818899 15 O 2.865149 3.437940 3.975795 4.238100 4.675223 16 O 4.765439 4.219678 2.947811 3.444820 2.965884 17 C 4.118040 4.653367 5.124351 5.345600 5.677248 18 H 4.586216 5.410096 5.890336 6.207051 6.443870 19 H 4.206501 4.715888 5.601284 5.624849 6.218861 20 H 4.864747 5.089576 5.071280 5.358740 5.432079 21 C 5.027953 4.807993 3.309734 4.115313 3.272861 22 H 6.104089 5.804319 4.040624 4.871141 3.737771 23 H 4.758633 4.477725 2.707569 3.665260 2.680502 24 H 4.831555 4.988669 3.995390 4.743959 4.166306 11 12 13 14 15 11 C 0.000000 12 C 1.387197 0.000000 13 H 1.072809 2.108450 0.000000 14 H 2.098284 1.067318 2.368946 0.000000 15 O 1.406787 2.411445 2.095979 3.329612 0.000000 16 O 2.452029 1.397641 3.310190 2.056615 2.851021 17 C 2.383196 3.121931 2.753330 3.887856 1.449919 18 H 3.277122 4.062460 3.680500 4.906743 2.038558 19 H 2.633091 3.505427 2.559641 4.046095 2.094367 20 H 2.694278 2.932580 3.187842 3.631907 2.094981 21 C 3.155949 2.489176 4.187680 3.351871 3.027956 22 H 4.142023 3.314407 5.132287 4.010378 4.008527 23 H 3.345738 2.717718 4.398032 3.554938 3.352592 24 H 3.118344 2.910952 4.137883 3.902850 2.511531 16 17 18 19 20 16 O 0.000000 17 C 3.220326 0.000000 18 H 4.007987 1.078559 0.000000 19 H 3.869883 1.084556 1.766914 0.000000 20 H 2.643079 1.081108 1.773848 1.760844 0.000000 21 C 1.446330 3.521966 3.973823 4.440251 3.048790 22 H 2.018735 4.263822 4.647420 5.180775 3.591271 23 H 2.086350 4.192589 4.620984 5.088938 3.919612 24 H 2.101102 2.878139 3.099555 3.909911 2.557197 21 22 23 24 21 C 0.000000 22 H 1.078767 0.000000 23 H 1.078195 1.765892 0.000000 24 H 1.078137 1.774642 1.749941 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.782623 1.037938 0.844272 2 1 0 1.631025 1.337596 1.863429 3 6 0 2.174285 -0.269529 0.596656 4 1 0 2.350302 -0.904215 1.446331 5 6 0 1.265717 1.816042 -0.157099 6 1 0 0.878813 2.768647 0.094983 7 1 0 1.612747 1.749104 -1.144103 8 6 0 2.025610 -0.842095 -0.630952 9 1 0 2.190442 -0.290769 -1.524026 10 1 0 2.138212 -1.910045 -0.735501 11 6 0 -0.531698 0.781673 -0.685272 12 6 0 -0.229011 -0.513245 -1.080091 13 1 0 -0.649321 1.518361 -1.456230 14 1 0 0.017503 -0.659286 -2.108230 15 8 0 -1.335313 0.985453 0.451270 16 8 0 -0.807039 -1.648132 -0.504491 17 6 0 -2.751036 0.825744 0.182033 18 1 0 -3.267688 1.082463 1.093326 19 1 0 -3.066151 1.492012 -0.613613 20 1 0 -2.976307 -0.191664 -0.105937 21 6 0 -0.692036 -1.937946 0.907830 22 1 0 -0.992239 -2.968962 1.010896 23 1 0 0.327124 -1.817496 1.238450 24 1 0 -1.322366 -1.295807 1.501733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6856583 1.1637998 0.8733994 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 570.6009715941 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.078335395 A.U. after 13 cycles Convg = 0.7954D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003546373 0.002505792 0.001223544 2 1 -0.001007250 -0.000290652 0.002779547 3 6 -0.003011397 -0.000581251 -0.007980682 4 1 0.000353226 -0.000910020 0.000706600 5 6 -0.015222658 -0.003003686 -0.010085468 6 1 -0.005302395 0.012048307 -0.001050854 7 1 0.016527240 -0.004628384 0.010005965 8 6 0.006946929 -0.009208938 -0.004815691 9 1 0.003137658 0.005813947 0.003829689 10 1 -0.000726630 0.002276661 0.002550184 11 6 0.010974039 -0.010663348 -0.000500868 12 6 -0.011522194 0.009461946 0.001247064 13 1 0.000291684 0.000504472 0.001309290 14 1 0.003031564 -0.002752692 -0.002706645 15 8 -0.002860832 -0.001650292 -0.000447613 16 8 0.000591646 -0.001221576 0.002258428 17 6 0.001685096 0.000593603 -0.000177234 18 1 -0.000324862 -0.000202285 -0.000196197 19 1 -0.000809751 0.000577556 -0.000011034 20 1 -0.000637615 -0.000953852 0.000745218 21 6 -0.001103201 0.001157898 0.002969897 22 1 -0.000404500 0.000564264 -0.000663096 23 1 0.001580452 -0.000268586 -0.001596725 24 1 0.001360127 0.000831114 0.000606682 ------------------------------------------------------------------- Cartesian Forces: Max 0.016527240 RMS 0.004959669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016975766 RMS 0.002322050 Search for a saddle point. Step number 40 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04618 -0.00674 0.00120 0.00587 0.00690 Eigenvalues --- 0.00834 0.00936 0.01231 0.01526 0.01664 Eigenvalues --- 0.01771 0.01885 0.02215 0.02430 0.02765 Eigenvalues --- 0.03000 0.03737 0.04104 0.04652 0.04913 Eigenvalues --- 0.05757 0.06164 0.06542 0.07248 0.07314 Eigenvalues --- 0.08051 0.08971 0.09351 0.10268 0.10694 Eigenvalues --- 0.11136 0.11344 0.12071 0.13204 0.14030 Eigenvalues --- 0.14168 0.14406 0.15956 0.16728 0.17592 Eigenvalues --- 0.21542 0.22198 0.26864 0.27355 0.29547 Eigenvalues --- 0.29668 0.29942 0.31568 0.31926 0.32635 Eigenvalues --- 0.34769 0.35576 0.37753 0.37894 0.39420 Eigenvalues --- 0.39647 0.40000 0.40309 0.40505 0.41241 Eigenvalues --- 0.42868 0.43508 0.45989 0.50836 0.81577 Eigenvalues --- 2.38540 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 0.40890 0.35506 0.31156 0.29830 0.24925 D6 R15 R17 D18 D10 1 0.21670 0.18462 0.16172 -0.15197 0.15090 RFO step: Lambda0=1.113817596D-05 Lambda=-7.61489349D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06310703 RMS(Int)= 0.01155927 Iteration 2 RMS(Cart)= 0.01257197 RMS(Int)= 0.00175831 Iteration 3 RMS(Cart)= 0.00021896 RMS(Int)= 0.00174431 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00174431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02779 -0.00006 0.00000 -0.00121 -0.00121 2.02658 R2 2.62133 0.00640 0.00000 0.03297 0.03292 2.65426 R3 2.58788 0.00105 0.00000 0.00614 0.00646 2.59434 R4 2.03157 0.00009 0.00000 -0.00039 -0.00039 2.03118 R5 2.57513 0.00782 0.00000 0.03384 0.03346 2.60860 R6 2.00052 0.00888 0.00000 0.04907 0.04904 2.04955 R7 1.98114 0.01698 0.00000 0.10639 0.10989 2.09103 R8 4.04401 -0.00116 0.00000 0.02020 0.02060 4.06461 R9 4.40907 -0.00027 0.00000 -0.01368 -0.01471 4.39436 R10 4.83504 0.00276 0.00000 0.05264 0.05359 4.88863 R11 4.52947 0.00181 0.00000 0.02341 0.02016 4.54963 R12 2.00766 0.00615 0.00000 0.03308 0.03355 2.04121 R13 2.03891 -0.00325 0.00000 -0.00893 -0.00899 2.02992 R14 4.38856 -0.00090 0.00000 -0.04745 -0.04929 4.33926 R15 4.72366 -0.00035 0.00000 -0.03456 -0.03588 4.68778 R16 5.11656 -0.00048 0.00000 -0.03116 -0.03161 5.08495 R17 4.66741 -0.00059 0.00000 -0.06667 -0.06499 4.60241 R18 5.23476 -0.00009 0.00000 -0.03835 -0.03844 5.19632 R19 2.62142 -0.00965 0.00000 -0.03374 -0.03363 2.58779 R20 2.02732 0.00080 0.00000 0.00789 0.00894 2.03626 R21 2.65844 0.00150 0.00000 0.00802 0.00802 2.66646 R22 2.01694 0.00168 0.00000 0.01315 0.01506 2.03200 R23 2.64116 -0.00273 0.00000 -0.00147 -0.00106 2.64010 R24 2.73995 -0.00028 0.00000 0.00106 0.00106 2.74101 R25 2.73317 -0.00230 0.00000 -0.00147 0.00011 2.73328 R26 2.03818 0.00029 0.00000 0.00123 0.00123 2.03941 R27 2.04951 0.00008 0.00000 -0.00052 -0.00052 2.04900 R28 2.04300 -0.00036 0.00000 -0.00135 -0.00135 2.04165 R29 2.03857 0.00005 0.00000 0.00055 0.00055 2.03912 R30 2.03749 -0.00174 0.00000 -0.01771 -0.01634 2.02115 R31 2.03738 -0.00046 0.00000 -0.00317 -0.00317 2.03421 A1 2.06309 0.00164 0.00000 0.00225 0.00136 2.06445 A2 2.07430 0.00100 0.00000 0.00252 0.00206 2.07636 A3 2.10784 -0.00273 0.00000 -0.00524 -0.00410 2.10374 A4 2.05060 0.00049 0.00000 -0.00054 -0.00162 2.04898 A5 2.12473 0.00033 0.00000 0.00758 0.00737 2.13210 A6 2.07351 -0.00065 0.00000 0.01003 0.00905 2.08256 A7 2.06589 0.00226 0.00000 0.06439 0.06296 2.12885 A8 2.12609 -0.00285 0.00000 -0.06971 -0.06788 2.05821 A9 1.79555 0.00048 0.00000 -0.03495 -0.03687 1.75868 A10 2.27112 0.00077 0.00000 -0.03011 -0.03246 2.23866 A11 1.98517 0.00191 0.00000 0.03042 0.02930 2.01447 A12 1.51819 -0.00231 0.00000 -0.04047 -0.03837 1.47983 A13 1.30709 -0.00070 0.00000 0.02699 0.02592 1.33301 A14 2.12035 -0.00001 0.00000 -0.04755 -0.05188 2.06847 A15 2.08494 0.00049 0.00000 0.04119 0.04175 2.12669 A16 1.79328 -0.00139 0.00000 -0.02166 -0.02388 1.76940 A17 2.20102 -0.00030 0.00000 -0.01032 -0.01214 2.18888 A18 1.15690 -0.00113 0.00000 -0.04125 -0.04210 1.11480 A19 1.99984 -0.00014 0.00000 0.01781 0.02052 2.02036 A20 1.14822 -0.00011 0.00000 0.00075 0.00451 1.15273 A21 2.61528 -0.00132 0.00000 -0.04832 -0.05699 2.55829 A22 1.66992 -0.00050 0.00000 -0.02340 -0.02257 1.64735 A23 1.34467 0.00185 0.00000 0.08428 0.08581 1.43048 A24 1.13241 -0.00023 0.00000 -0.02029 -0.02212 1.11029 A25 1.50118 -0.00059 0.00000 -0.00954 -0.01051 1.49067 A26 1.91577 0.00353 0.00000 0.02940 0.02903 1.94481 A27 1.78276 -0.00310 0.00000 -0.02297 -0.02266 1.76010 A28 0.72532 0.00506 0.00000 0.03075 0.03133 0.75665 A29 2.33427 0.00528 0.00000 0.03417 0.03129 2.36556 A30 1.31431 -0.00194 0.00000 -0.05930 -0.05863 1.25568 A31 1.52683 -0.00245 0.00000 0.00217 0.00308 1.52991 A32 1.69821 -0.00055 0.00000 -0.03074 -0.03068 1.66753 A33 1.24862 -0.00004 0.00000 0.01920 0.02128 1.26989 A34 2.22341 0.00148 0.00000 0.01278 0.01117 2.23458 A35 2.04924 -0.00003 0.00000 0.01483 0.01533 2.06457 A36 2.08266 -0.00135 0.00000 0.00619 0.00631 2.08897 A37 2.00257 0.00115 0.00000 -0.01669 -0.01721 1.98536 A38 1.86396 0.00066 0.00000 -0.00631 -0.00550 1.85845 A39 1.77919 -0.00047 0.00000 -0.00506 -0.00630 1.77289 A40 0.69300 0.00053 0.00000 0.01543 0.01629 0.70929 A41 1.75261 -0.00012 0.00000 -0.02577 -0.02692 1.72570 A42 1.17335 0.00001 0.00000 0.01502 0.01737 1.19072 A43 2.15591 0.00094 0.00000 0.01478 0.01458 2.17049 A44 2.24178 0.00000 0.00000 -0.00315 -0.00255 2.23923 A45 1.42373 -0.00156 0.00000 -0.02335 -0.02325 1.40048 A46 1.46334 0.00043 0.00000 -0.00107 -0.00206 1.46128 A47 2.04013 0.00321 0.00000 0.04055 0.03977 2.07990 A48 2.15379 -0.00014 0.00000 0.00968 0.00999 2.16379 A49 1.96182 -0.00323 0.00000 -0.04676 -0.04600 1.91582 A50 1.97338 -0.00019 0.00000 0.00788 0.00788 1.98126 A51 2.13173 0.00047 0.00000 0.00194 -0.00230 2.12943 A52 1.85940 -0.00027 0.00000 -0.00223 -0.00224 1.85716 A53 1.93077 0.00058 0.00000 0.00271 0.00271 1.93348 A54 1.93540 -0.00183 0.00000 -0.00937 -0.00937 1.92603 A55 1.91181 -0.00011 0.00000 -0.00136 -0.00136 1.91045 A56 1.92756 0.00040 0.00000 0.00490 0.00489 1.93244 A57 1.89882 0.00120 0.00000 0.00527 0.00527 1.90409 A58 1.83659 0.00009 0.00000 0.00610 0.00660 1.84319 A59 1.93072 0.00092 0.00000 -0.01498 -0.01950 1.91123 A60 1.95204 -0.00187 0.00000 0.00151 0.00330 1.95534 A61 1.91827 -0.00012 0.00000 0.00698 0.00745 1.92572 A62 1.93254 -0.00017 0.00000 -0.00478 -0.00486 1.92768 A63 1.89355 0.00112 0.00000 0.00507 0.00680 1.90035 A64 2.00589 -0.00117 0.00000 0.01854 0.00992 2.01580 D1 -0.04851 -0.00006 0.00000 -0.01975 -0.01999 -0.06850 D2 2.81106 0.00052 0.00000 0.05026 0.04931 2.86037 D3 -2.89425 0.00013 0.00000 -0.01840 -0.01782 -2.91208 D4 -0.03469 0.00072 0.00000 0.05161 0.05148 0.01679 D5 0.17964 -0.00200 0.00000 -0.02816 -0.02990 0.14974 D6 2.81270 0.00156 0.00000 0.03784 0.03601 2.84871 D7 -1.73930 -0.00239 0.00000 -0.03807 -0.03666 -1.77596 D8 -1.77765 -0.00157 0.00000 -0.00818 -0.00739 -1.78504 D9 3.02352 -0.00209 0.00000 -0.02957 -0.03221 2.99131 D10 -0.62661 0.00146 0.00000 0.03643 0.03370 -0.59290 D11 1.10458 -0.00248 0.00000 -0.03949 -0.03897 1.06561 D12 1.06623 -0.00167 0.00000 -0.00959 -0.00969 1.05653 D13 0.66652 -0.00147 0.00000 -0.09723 -0.09527 0.57125 D14 -2.91163 -0.00058 0.00000 -0.06205 -0.06208 -2.97371 D15 -0.94014 0.00062 0.00000 -0.04943 -0.04991 -0.99005 D16 -0.75524 -0.00116 0.00000 -0.06227 -0.06268 -0.81792 D17 -1.89867 0.00060 0.00000 -0.01523 -0.01415 -1.91282 D18 -2.76068 -0.00070 0.00000 -0.02799 -0.02635 -2.78703 D19 -0.05564 0.00019 0.00000 0.00720 0.00684 -0.04879 D20 1.91585 0.00139 0.00000 0.01982 0.01901 1.93487 D21 2.10075 -0.00039 0.00000 0.00698 0.00625 2.10700 D22 0.95732 0.00137 0.00000 0.05402 0.05477 1.01209 D23 -1.02018 -0.00096 0.00000 -0.03626 -0.03613 -1.05631 D24 1.20632 -0.00257 0.00000 -0.02697 -0.02696 1.17936 D25 0.74152 0.00040 0.00000 -0.01462 -0.01416 0.72736 D26 -1.53898 0.00048 0.00000 -0.01966 -0.01932 -1.55830 D27 1.71616 -0.00015 0.00000 -0.06270 -0.06308 1.65308 D28 -0.56434 -0.00007 0.00000 -0.06775 -0.06824 -0.63258 D29 2.37120 -0.00088 0.00000 0.18976 0.19287 2.56408 D30 0.41112 0.00134 0.00000 0.36554 0.35818 0.76930 D31 -1.63065 -0.00092 0.00000 0.20538 0.20698 -1.42366 D32 0.30873 -0.00006 0.00000 0.17182 0.17404 0.48277 D33 0.05826 -0.00147 0.00000 0.17533 0.17782 0.23608 D34 0.13739 -0.00106 0.00000 0.03490 0.03520 0.17259 D35 -0.30415 -0.00245 0.00000 0.02704 0.02804 -0.27610 D36 0.24534 -0.00175 0.00000 0.02308 0.02320 0.26854 D37 -1.51947 -0.00242 0.00000 0.02206 0.02253 -1.49694 D38 2.18385 -0.00120 0.00000 0.02884 0.02831 2.21216 D39 0.14825 0.00090 0.00000 0.08884 0.08986 0.23811 D40 -0.29329 -0.00049 0.00000 0.08098 0.08271 -0.21058 D41 0.25620 0.00021 0.00000 0.07702 0.07786 0.33406 D42 -1.50862 -0.00046 0.00000 0.07600 0.07719 -1.43142 D43 2.19471 0.00076 0.00000 0.08278 0.08297 2.27768 D44 0.54676 0.00152 0.00000 0.02933 0.02728 0.57405 D45 0.10522 0.00013 0.00000 0.02146 0.02013 0.12536 D46 0.65471 0.00082 0.00000 0.01751 0.01529 0.67000 D47 -1.11010 0.00015 0.00000 0.01648 0.01462 -1.09548 D48 2.59322 0.00138 0.00000 0.02327 0.02039 2.61362 D49 1.82003 0.00119 0.00000 0.03512 0.03483 1.85486 D50 1.37849 -0.00020 0.00000 0.02725 0.02768 1.40616 D51 1.92798 0.00050 0.00000 0.02330 0.02283 1.95081 D52 0.16317 -0.00017 0.00000 0.02227 0.02216 0.18533 D53 -2.41670 0.00105 0.00000 0.02906 0.02794 -2.38876 D54 -1.90949 0.00115 0.00000 0.03737 0.03725 -1.87224 D55 -2.35103 -0.00024 0.00000 0.02951 0.03010 -2.32093 D56 -1.80154 0.00046 0.00000 0.02555 0.02525 -1.77628 D57 2.71683 -0.00021 0.00000 0.02453 0.02458 2.74142 D58 0.13697 0.00101 0.00000 0.03132 0.03036 0.16733 D59 2.76597 -0.00024 0.00000 -0.02850 -0.02912 2.73685 D60 2.43261 -0.00292 0.00000 -0.05488 -0.05383 2.37878 D61 2.65042 0.00205 0.00000 0.02539 0.02636 2.67679 D62 -1.40229 0.00108 0.00000 -0.00498 -0.00583 -1.40813 D63 1.16636 0.00068 0.00000 0.00713 0.00657 1.17293 D64 1.06072 0.00071 0.00000 0.02243 0.02134 1.08206 D65 1.31569 0.00133 0.00000 0.01688 0.01351 1.32919 D66 1.28987 0.00059 0.00000 0.02898 0.02791 1.31778 D67 -1.02591 0.00031 0.00000 0.02941 0.02819 -0.99773 D68 2.65534 -0.00030 0.00000 0.01201 0.01070 2.66603 D69 -3.06205 -0.00089 0.00000 0.00781 0.00782 -3.05423 D70 -0.98545 -0.00086 0.00000 0.00633 0.00634 -0.97912 D71 1.12298 -0.00018 0.00000 0.00855 0.00854 1.13152 D72 -2.88735 -0.00136 0.00000 0.14213 0.14244 -2.74491 D73 -0.81644 -0.00098 0.00000 0.14620 0.14496 -0.67148 D74 1.29649 -0.00018 0.00000 0.14327 0.14236 1.43884 D75 0.09422 0.00006 0.00000 -0.18911 -0.18761 -0.09339 D76 2.11482 0.00063 0.00000 -0.18629 -0.18663 1.92819 D77 -2.05303 0.00105 0.00000 -0.18472 -0.18369 -2.23672 Item Value Threshold Converged? Maximum Force 0.016976 0.000450 NO RMS Force 0.002322 0.000300 NO Maximum Displacement 0.288851 0.001800 NO RMS Displacement 0.060196 0.001200 NO Predicted change in Energy=-5.866449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276591 1.623838 0.129997 2 1 0 -2.280249 1.754690 -0.224449 3 6 0 -0.584009 0.461372 -0.246599 4 1 0 -1.122040 -0.270754 -0.820908 5 6 0 -0.598398 2.711074 0.622666 6 1 0 -1.086984 3.664527 0.791542 7 1 0 0.304351 2.524928 1.234871 8 6 0 0.786380 0.350099 -0.123376 9 1 0 1.273725 0.860613 0.694314 10 1 0 1.328765 -0.473632 -0.549012 11 6 0 0.665282 3.188559 -1.051100 12 6 0 1.499986 2.148035 -1.360674 13 1 0 1.045139 3.979199 -0.425245 14 1 0 2.437544 2.056152 -0.842223 15 8 0 -0.292987 3.619784 -1.992786 16 8 0 1.607815 1.586229 -2.635265 17 6 0 0.252160 4.492312 -3.015238 18 1 0 -0.584115 4.821307 -3.612820 19 1 0 0.737291 5.352742 -2.568048 20 1 0 0.968907 3.958135 -3.622018 21 6 0 0.464243 1.037684 -3.330518 22 1 0 0.867976 0.341115 -4.048959 23 1 0 -0.167052 0.528467 -2.633313 24 1 0 -0.109994 1.800367 -3.827844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072419 0.000000 3 C 1.404571 2.133164 0.000000 4 H 2.125460 2.408242 1.074857 0.000000 5 C 1.372863 2.112084 2.411843 3.354013 0.000000 6 H 2.153603 2.470546 3.404545 4.252959 1.084578 7 H 2.128870 3.066437 2.691133 3.751886 1.106526 8 C 2.437716 3.374507 1.380409 2.124635 2.836969 9 H 2.721227 3.778125 2.120350 3.052143 2.633284 10 H 3.412963 4.253909 2.150440 2.474173 3.902453 11 C 2.759387 3.378681 3.105720 3.900558 2.150900 12 C 3.194725 3.966851 2.903279 3.607895 2.941745 13 H 3.353573 4.005866 3.880868 4.786994 2.325397 14 H 3.863535 4.767608 3.468122 4.252714 3.433914 15 O 3.075303 3.248815 3.620694 4.146916 2.785609 16 O 3.995984 4.577931 3.431489 3.767278 4.092281 17 C 4.523022 4.657915 4.961151 5.421283 4.138913 18 H 4.971118 4.874636 5.508219 5.832086 4.732085 19 H 5.023932 5.248236 5.573190 6.175217 4.352370 20 H 4.956695 5.191884 5.102191 5.486509 4.693500 21 C 3.917812 4.206424 3.307798 3.244449 4.422342 22 H 4.869109 5.151348 4.071936 3.841206 5.439765 23 H 3.172821 3.431012 2.423790 2.198992 3.943505 24 H 4.129966 4.206727 3.852650 3.788858 4.568913 6 7 8 9 10 6 H 0.000000 7 H 1.852307 0.000000 8 C 3.915610 2.609035 0.000000 9 H 3.666652 2.000458 1.080160 0.000000 10 H 4.975670 3.636348 1.074189 1.824582 0.000000 11 C 2.586950 2.407558 2.988678 2.972542 3.755523 12 C 3.691098 2.882437 2.296239 2.435493 2.749773 13 H 2.474983 2.328015 3.650814 3.321331 4.463571 14 H 4.204564 3.014063 2.480665 2.268200 2.777620 15 O 2.895672 3.460244 3.917980 4.157898 4.633640 16 O 4.829521 4.190242 2.917595 3.424067 2.945055 17 C 4.119479 4.683668 5.079979 5.290899 5.648182 18 H 4.581422 5.437172 5.834910 6.139224 6.409556 19 H 4.179102 4.758798 5.568237 5.577633 6.194593 20 H 4.877746 5.107356 5.029089 5.321492 5.404945 21 C 5.128157 4.804190 3.295801 4.109245 3.281501 22 H 6.188489 5.745047 3.926442 4.788857 3.622951 23 H 4.734003 4.378461 2.690842 3.641327 2.754266 24 H 5.076252 5.131057 4.077971 4.821590 4.241679 11 12 13 14 15 11 C 0.000000 12 C 1.369401 0.000000 13 H 1.077541 2.105962 0.000000 14 H 2.113501 1.075289 2.410554 0.000000 15 O 1.411031 2.404239 2.092116 3.350305 0.000000 16 O 2.442419 1.397081 3.305616 2.030832 2.856777 17 C 2.393383 3.128944 2.756839 3.928457 1.450482 18 H 3.284702 4.069647 3.677533 4.944968 2.037872 19 H 2.643861 3.508504 2.563785 4.091068 2.096555 20 H 2.700751 2.944858 3.197751 3.674465 2.088362 21 C 3.140451 2.487153 4.174993 3.335088 3.005023 22 H 4.139588 3.300193 5.137932 3.960815 4.040464 23 H 3.205038 2.649836 4.272297 3.510804 3.159489 24 H 3.199756 2.966452 4.202299 3.933104 2.590598 16 17 18 19 20 16 O 0.000000 17 C 3.229164 0.000000 18 H 4.028139 1.079212 0.000000 19 H 3.866387 1.084283 1.766376 0.000000 20 H 2.647230 1.080395 1.776802 1.763356 0.000000 21 C 1.446387 3.475463 3.936312 4.390403 2.978036 22 H 2.023907 4.322065 4.729789 5.227483 3.643528 23 H 2.066160 4.004207 4.422878 4.908739 3.745740 24 H 2.102134 2.835146 3.065470 3.863204 2.421230 21 22 23 24 21 C 0.000000 22 H 1.079057 0.000000 23 H 1.069547 1.763644 0.000000 24 H 1.076460 1.770517 1.745821 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.792264 1.023660 0.847198 2 1 0 1.648320 1.373716 1.850603 3 6 0 2.092153 -0.334681 0.652779 4 1 0 2.225787 -0.942100 1.529421 5 6 0 1.346821 1.795990 -0.196756 6 1 0 0.979020 2.805440 -0.048292 7 1 0 1.740292 1.577689 -1.207660 8 6 0 1.974566 -0.943940 -0.580309 9 1 0 2.173144 -0.358231 -1.465892 10 1 0 2.056772 -2.008639 -0.696665 11 6 0 -0.471695 0.768165 -0.709540 12 6 0 -0.226385 -0.525965 -1.084120 13 1 0 -0.570651 1.513288 -1.481612 14 1 0 0.030441 -0.735792 -2.106989 15 8 0 -1.255262 1.027938 0.434815 16 8 0 -0.859150 -1.635756 -0.518601 17 6 0 -2.682271 0.932783 0.192973 18 1 0 -3.167437 1.237013 1.107718 19 1 0 -2.981038 1.595007 -0.611928 20 1 0 -2.953000 -0.080970 -0.064444 21 6 0 -0.807587 -1.906716 0.901243 22 1 0 -0.997248 -2.964180 1.002063 23 1 0 0.164997 -1.666183 1.275616 24 1 0 -1.541306 -1.339287 1.447546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6621102 1.1885338 0.8833415 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.2985875122 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.077493791 A.U. after 13 cycles Convg = 0.6321D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003284029 0.001148975 -0.002734528 2 1 -0.000953081 -0.001096554 0.001237475 3 6 0.007450390 -0.000198820 0.003276374 4 1 0.000872265 -0.000398185 -0.000027756 5 6 0.015824171 -0.008021073 0.012445484 6 1 0.002798674 -0.008669282 -0.002697624 7 1 -0.019426105 0.008206768 -0.010748253 8 6 -0.013017456 0.009677693 0.007453543 9 1 0.000083166 -0.004827141 -0.005858303 10 1 -0.001918590 0.000329088 0.000235315 11 6 0.006239158 0.011620470 0.001448833 12 6 0.005415463 -0.001639630 -0.001864078 13 1 0.000122255 -0.003433788 -0.000050695 14 1 -0.004322854 0.002393725 -0.001824868 15 8 -0.001731058 -0.003616357 -0.000269534 16 8 -0.001499875 -0.001894681 -0.002217129 17 6 0.000961956 -0.000900367 0.001345943 18 1 0.000250351 -0.000511913 -0.000349205 19 1 -0.000351014 0.000378670 0.000078034 20 1 0.000088416 0.000357349 -0.000277160 21 6 0.003148571 0.002546974 0.002094110 22 1 -0.000416770 0.000349169 -0.000537491 23 1 -0.003585352 -0.003545017 -0.000050476 24 1 0.000683291 0.001743927 -0.000108014 ------------------------------------------------------------------- Cartesian Forces: Max 0.019426105 RMS 0.005168708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019530174 RMS 0.002468902 Search for a saddle point. Step number 41 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04563 -0.00523 0.00121 0.00595 0.00691 Eigenvalues --- 0.00852 0.00916 0.01377 0.01535 0.01643 Eigenvalues --- 0.01783 0.01884 0.02224 0.02431 0.02582 Eigenvalues --- 0.02939 0.03728 0.04055 0.04579 0.04808 Eigenvalues --- 0.05656 0.06087 0.06577 0.07122 0.07267 Eigenvalues --- 0.07872 0.09184 0.09294 0.10240 0.10692 Eigenvalues --- 0.11095 0.11308 0.12001 0.13174 0.13856 Eigenvalues --- 0.14140 0.14615 0.15928 0.16655 0.17396 Eigenvalues --- 0.21521 0.22196 0.26176 0.27141 0.29413 Eigenvalues --- 0.29729 0.30030 0.31362 0.31855 0.33108 Eigenvalues --- 0.34556 0.35475 0.37753 0.37838 0.39412 Eigenvalues --- 0.39627 0.39994 0.40307 0.40497 0.41225 Eigenvalues --- 0.42767 0.43528 0.46085 0.50722 0.81213 Eigenvalues --- 2.36974 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 0.41597 0.35139 0.30795 0.30181 0.25066 D6 R15 R17 D18 D10 1 0.21590 0.18097 0.15861 -0.15096 0.15041 RFO step: Lambda0=8.101091284D-05 Lambda=-6.57388834D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05728582 RMS(Int)= 0.00972759 Iteration 2 RMS(Cart)= 0.00902306 RMS(Int)= 0.00191819 Iteration 3 RMS(Cart)= 0.00024170 RMS(Int)= 0.00190923 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00190923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02658 0.00035 0.00000 0.00094 0.00094 2.02752 R2 2.65426 -0.00661 0.00000 -0.02915 -0.02881 2.62545 R3 2.59434 -0.00347 0.00000 -0.00627 -0.00569 2.58865 R4 2.03118 -0.00015 0.00000 0.00126 0.00126 2.03244 R5 2.60860 -0.01264 0.00000 -0.03956 -0.03978 2.56881 R6 2.04955 -0.00608 0.00000 -0.02738 -0.02739 2.02217 R7 2.09103 -0.01953 0.00000 -0.10194 -0.10022 1.99082 R8 4.06461 0.00317 0.00000 0.00779 0.00814 4.07275 R9 4.39436 0.00079 0.00000 -0.00492 -0.00512 4.38925 R10 4.88863 -0.00204 0.00000 -0.05038 -0.04985 4.83878 R11 4.54963 -0.00287 0.00000 -0.00831 -0.00992 4.53971 R12 2.04121 -0.00591 0.00000 -0.02535 -0.02339 2.01782 R13 2.02992 -0.00048 0.00000 -0.01811 -0.01766 2.01227 R14 4.33926 0.00208 0.00000 0.00877 0.00752 4.34678 R15 4.68778 0.00049 0.00000 -0.00300 -0.00361 4.68416 R16 5.08495 0.00089 0.00000 0.11311 0.11238 5.19734 R17 4.60241 -0.00058 0.00000 -0.02891 -0.02854 4.57388 R18 5.19632 -0.00035 0.00000 0.00808 0.00720 5.20351 R19 2.58779 -0.00128 0.00000 0.00641 0.00614 2.59394 R20 2.03626 -0.00273 0.00000 -0.02086 -0.02035 2.01591 R21 2.66646 -0.00113 0.00000 -0.00384 -0.00384 2.66263 R22 2.03200 -0.00509 0.00000 -0.01938 -0.01793 2.01407 R23 2.64010 0.00017 0.00000 0.00194 0.00298 2.64308 R24 2.74101 -0.00061 0.00000 0.00191 0.00191 2.74293 R25 2.73328 -0.00138 0.00000 -0.01452 -0.01347 2.71981 R26 2.03941 -0.00016 0.00000 0.00049 0.00049 2.03991 R27 2.04900 0.00018 0.00000 -0.00034 -0.00034 2.04865 R28 2.04165 0.00004 0.00000 -0.00127 -0.00127 2.04038 R29 2.03912 -0.00002 0.00000 0.00075 0.00075 2.03987 R30 2.02115 0.00442 0.00000 0.01469 0.01478 2.03593 R31 2.03421 0.00092 0.00000 0.00099 0.00099 2.03521 A1 2.06445 -0.00082 0.00000 -0.00471 -0.00505 2.05940 A2 2.07636 0.00068 0.00000 0.00824 0.00770 2.08406 A3 2.10374 0.00025 0.00000 -0.00055 0.00008 2.10382 A4 2.04898 0.00072 0.00000 0.01187 0.01155 2.06053 A5 2.13210 0.00028 0.00000 -0.00182 -0.00202 2.13008 A6 2.08256 -0.00107 0.00000 -0.01420 -0.01398 2.06858 A7 2.12885 -0.00259 0.00000 -0.04822 -0.04813 2.08073 A8 2.05821 0.00449 0.00000 0.07100 0.07216 2.13037 A9 1.75868 0.00083 0.00000 0.02347 0.02138 1.78007 A10 2.23866 0.00001 0.00000 0.01850 0.01648 2.25514 A11 2.01447 -0.00242 0.00000 -0.02611 -0.02694 1.98754 A12 1.47983 0.00098 0.00000 0.00530 0.00581 1.48564 A13 1.33301 -0.00047 0.00000 -0.02178 -0.02226 1.31075 A14 2.06847 0.00244 0.00000 0.05898 0.05918 2.12765 A15 2.12669 -0.00226 0.00000 -0.05467 -0.05455 2.07214 A16 1.76940 0.00271 0.00000 0.03951 0.03804 1.80744 A17 2.18888 0.00135 0.00000 0.03016 0.02862 2.21750 A18 1.11480 0.00019 0.00000 0.00554 0.00973 1.12453 A19 2.02036 -0.00055 0.00000 -0.01327 -0.01335 2.00701 A20 1.15273 -0.00049 0.00000 -0.03861 -0.03790 1.11483 A21 2.55829 -0.00010 0.00000 -0.04691 -0.05156 2.50673 A22 1.64735 0.00053 0.00000 0.03512 0.03580 1.68315 A23 1.43048 -0.00053 0.00000 0.02047 0.02282 1.45329 A24 1.11029 -0.00004 0.00000 -0.03699 -0.04143 1.06886 A25 1.49067 -0.00047 0.00000 -0.02318 -0.02800 1.46267 A26 1.94481 -0.00210 0.00000 0.00002 -0.00034 1.94446 A27 1.76010 0.00266 0.00000 0.00047 0.00066 1.76076 A28 0.75665 -0.00519 0.00000 -0.02598 -0.02573 0.73092 A29 2.36556 -0.00294 0.00000 0.00443 0.00291 2.36847 A30 1.25568 0.00129 0.00000 0.02187 0.02221 1.27789 A31 1.52991 0.00278 0.00000 -0.01483 -0.01456 1.51535 A32 1.66753 0.00292 0.00000 0.04556 0.04472 1.71225 A33 1.26989 -0.00097 0.00000 -0.03099 -0.02947 1.24042 A34 2.23458 -0.00199 0.00000 -0.02755 -0.02789 2.20669 A35 2.06457 0.00059 0.00000 -0.00761 -0.00769 2.05688 A36 2.08897 -0.00275 0.00000 -0.01370 -0.01318 2.07580 A37 1.98536 0.00264 0.00000 0.02515 0.02493 2.01029 A38 1.85845 -0.00162 0.00000 -0.01866 -0.01783 1.84063 A39 1.77289 0.00124 0.00000 0.00661 0.00397 1.77686 A40 0.70929 -0.00127 0.00000 -0.01099 -0.01053 0.69876 A41 1.72570 0.00006 0.00000 0.01606 0.01698 1.74268 A42 1.19072 0.00008 0.00000 -0.02708 -0.02659 1.16413 A43 2.17049 -0.00034 0.00000 -0.01998 -0.02437 2.14612 A44 2.23923 -0.00174 0.00000 -0.02879 -0.02847 2.21076 A45 1.40048 0.00133 0.00000 0.02485 0.02531 1.42579 A46 1.46128 0.00094 0.00000 -0.00798 -0.00976 1.45152 A47 2.07990 -0.00083 0.00000 -0.00690 -0.00864 2.07126 A48 2.16379 -0.00069 0.00000 0.02311 0.02510 2.18888 A49 1.91582 0.00178 0.00000 -0.01070 -0.01026 1.90557 A50 1.98126 -0.00286 0.00000 -0.01802 -0.01802 1.96324 A51 2.12943 -0.00203 0.00000 -0.00754 -0.01454 2.11488 A52 1.85716 -0.00012 0.00000 0.00038 0.00038 1.85754 A53 1.93348 -0.00004 0.00000 0.00040 0.00040 1.93389 A54 1.92603 0.00069 0.00000 -0.00171 -0.00172 1.92431 A55 1.91045 -0.00001 0.00000 -0.00213 -0.00213 1.90833 A56 1.93244 -0.00055 0.00000 -0.00487 -0.00487 1.92757 A57 1.90409 0.00002 0.00000 0.00761 0.00761 1.91170 A58 1.84319 -0.00070 0.00000 0.00636 0.00699 1.85018 A59 1.91123 0.00262 0.00000 0.02888 0.01941 1.93064 A60 1.95534 -0.00182 0.00000 -0.01164 -0.00776 1.94759 A61 1.92572 -0.00042 0.00000 0.01073 0.01492 1.94064 A62 1.92768 -0.00008 0.00000 -0.00961 -0.00968 1.91801 A63 1.90035 0.00040 0.00000 -0.02295 -0.02265 1.87771 A64 2.01580 -0.00209 0.00000 -0.05766 -0.06792 1.94788 D1 -0.06850 0.00056 0.00000 0.02925 0.02983 -0.03867 D2 2.86037 0.00010 0.00000 0.00528 0.00537 2.86574 D3 -2.91208 0.00004 0.00000 0.01664 0.01812 -2.89395 D4 0.01679 -0.00042 0.00000 -0.00733 -0.00633 0.01046 D5 0.14974 -0.00088 0.00000 -0.05704 -0.05747 0.09226 D6 2.84871 -0.00273 0.00000 -0.07078 -0.07145 2.77726 D7 -1.77596 0.00070 0.00000 -0.02211 -0.02138 -1.79734 D8 -1.78504 0.00035 0.00000 -0.03127 -0.03034 -1.81538 D9 2.99131 -0.00060 0.00000 -0.04653 -0.04777 2.94354 D10 -0.59290 -0.00245 0.00000 -0.06027 -0.06175 -0.65465 D11 1.06561 0.00098 0.00000 -0.01160 -0.01167 1.05394 D12 1.05653 0.00063 0.00000 -0.02076 -0.02064 1.03589 D13 0.57125 0.00118 0.00000 0.03342 0.03433 0.60558 D14 -2.97371 0.00004 0.00000 0.00582 0.00719 -2.96652 D15 -0.99005 -0.00054 0.00000 0.01734 0.01600 -0.97405 D16 -0.81792 -0.00028 0.00000 0.03405 0.03356 -0.78436 D17 -1.91282 0.00149 0.00000 0.09144 0.09418 -1.81864 D18 -2.78703 0.00092 0.00000 0.01210 0.01278 -2.77424 D19 -0.04879 -0.00022 0.00000 -0.01550 -0.01436 -0.06315 D20 1.93487 -0.00079 0.00000 -0.00398 -0.00555 1.92932 D21 2.10700 -0.00053 0.00000 0.01273 0.01201 2.11901 D22 1.01209 0.00123 0.00000 0.07012 0.07263 1.08473 D23 -1.05631 0.00080 0.00000 0.00646 0.00579 -1.05052 D24 1.17936 -0.00196 0.00000 -0.00977 -0.00985 1.16952 D25 0.72736 -0.00012 0.00000 -0.01877 -0.01847 0.70890 D26 -1.55830 0.00083 0.00000 -0.03970 -0.04056 -1.59886 D27 1.65308 -0.00201 0.00000 -0.06533 -0.06632 1.58676 D28 -0.63258 -0.00105 0.00000 -0.08626 -0.08842 -0.72100 D29 2.56408 0.00260 0.00000 0.28997 0.28796 2.85203 D30 0.76930 -0.00213 0.00000 0.16710 0.16677 0.93608 D31 -1.42366 0.00001 0.00000 0.20079 0.19805 -1.22562 D32 0.48277 -0.00107 0.00000 0.20837 0.20523 0.68800 D33 0.23608 0.00067 0.00000 0.23796 0.23581 0.47189 D34 0.17259 0.00041 0.00000 0.00866 0.00940 0.18199 D35 -0.27610 0.00145 0.00000 0.00220 0.00383 -0.27228 D36 0.26854 0.00122 0.00000 0.03359 0.03350 0.30204 D37 -1.49694 0.00130 0.00000 0.02434 0.02496 -1.47198 D38 2.21216 0.00019 0.00000 0.01646 0.01540 2.22755 D39 0.23811 -0.00206 0.00000 -0.02562 -0.02525 0.21286 D40 -0.21058 -0.00102 0.00000 -0.03208 -0.03082 -0.24140 D41 0.33406 -0.00125 0.00000 -0.00069 -0.00114 0.33292 D42 -1.43142 -0.00117 0.00000 -0.00994 -0.00968 -1.44110 D43 2.27768 -0.00227 0.00000 -0.01782 -0.01925 2.25843 D44 0.57405 -0.00161 0.00000 0.01329 0.01261 0.58666 D45 0.12536 -0.00057 0.00000 0.00683 0.00704 0.13239 D46 0.67000 -0.00080 0.00000 0.03822 0.03671 0.70671 D47 -1.09548 -0.00072 0.00000 0.02897 0.02817 -1.06731 D48 2.61362 -0.00182 0.00000 0.02109 0.01861 2.63222 D49 1.85486 -0.00119 0.00000 0.00276 0.00276 1.85762 D50 1.40616 -0.00015 0.00000 -0.00370 -0.00281 1.40336 D51 1.95081 -0.00038 0.00000 0.02769 0.02687 1.97768 D52 0.18533 -0.00030 0.00000 0.01845 0.01833 0.20366 D53 -2.38876 -0.00140 0.00000 0.01056 0.00876 -2.38000 D54 -1.87224 0.00057 0.00000 0.01806 0.01834 -1.85389 D55 -2.32093 0.00161 0.00000 0.01159 0.01277 -2.30816 D56 -1.77628 0.00138 0.00000 0.04298 0.04245 -1.73384 D57 2.74142 0.00146 0.00000 0.03374 0.03391 2.77533 D58 0.16733 0.00035 0.00000 0.02585 0.02434 0.19167 D59 2.73685 0.00050 0.00000 0.00250 0.00195 2.73880 D60 2.37878 0.00164 0.00000 0.01155 0.01165 2.39043 D61 2.67679 -0.00065 0.00000 -0.03312 -0.03208 2.64470 D62 -1.40813 -0.00172 0.00000 -0.00519 -0.00564 -1.41377 D63 1.17293 -0.00059 0.00000 -0.00024 -0.00037 1.17256 D64 1.08206 -0.00013 0.00000 0.01829 0.01831 1.10037 D65 1.32919 -0.00011 0.00000 0.06043 0.05861 1.38780 D66 1.31778 -0.00043 0.00000 -0.00935 -0.01001 1.30777 D67 -0.99773 0.00138 0.00000 0.02354 0.02347 -0.97425 D68 2.66603 0.00102 0.00000 0.01642 0.01548 2.68151 D69 -3.05423 -0.00081 0.00000 -0.00645 -0.00645 -3.06068 D70 -0.97912 -0.00092 0.00000 -0.00856 -0.00856 -0.98767 D71 1.13152 -0.00046 0.00000 0.00013 0.00013 1.13165 D72 -2.74491 -0.00071 0.00000 0.15977 0.16411 -2.58080 D73 -0.67148 -0.00025 0.00000 0.19079 0.19633 -0.47515 D74 1.43884 0.00085 0.00000 0.17395 0.17580 1.61465 D75 -0.09339 0.00110 0.00000 -0.23243 -0.22947 -0.32286 D76 1.92819 0.00154 0.00000 -0.20174 -0.20017 1.72802 D77 -2.23672 0.00143 0.00000 -0.22165 -0.21745 -2.45417 Item Value Threshold Converged? Maximum Force 0.019530 0.000450 NO RMS Force 0.002469 0.000300 NO Maximum Displacement 0.396521 0.001800 NO RMS Displacement 0.060681 0.001200 NO Predicted change in Energy=-5.195188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265796 1.604168 0.175957 2 1 0 -2.284702 1.716757 -0.140752 3 6 0 -0.585829 0.455921 -0.210566 4 1 0 -1.122826 -0.283155 -0.778144 5 6 0 -0.580609 2.696419 0.638564 6 1 0 -1.097693 3.625782 0.756837 7 1 0 0.274419 2.603708 1.246992 8 6 0 0.768190 0.360408 -0.137330 9 1 0 1.325666 0.829902 0.643026 10 1 0 1.247858 -0.473450 -0.593943 11 6 0 0.664641 3.191668 -1.049335 12 6 0 1.503088 2.154727 -1.374807 13 1 0 1.048851 3.965702 -0.423824 14 1 0 2.426102 2.059512 -0.850487 15 8 0 -0.305869 3.602815 -1.984405 16 8 0 1.636869 1.589351 -2.647086 17 6 0 0.241824 4.478350 -3.004359 18 1 0 -0.591168 4.797281 -3.612362 19 1 0 0.711478 5.346094 -2.555229 20 1 0 0.964935 3.946592 -3.604483 21 6 0 0.497521 1.064411 -3.352630 22 1 0 0.867104 0.239902 -3.943236 23 1 0 -0.260432 0.738297 -2.659898 24 1 0 0.053522 1.805677 -3.995505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072917 0.000000 3 C 1.389326 2.116779 0.000000 4 H 2.119608 2.399140 1.075521 0.000000 5 C 1.369854 2.114475 2.396013 3.343490 0.000000 6 H 2.110119 2.420544 3.353490 4.199594 1.070084 7 H 2.125666 3.043290 2.734500 3.793079 1.053495 8 C 2.404618 3.340636 1.359358 2.097799 2.806817 9 H 2.744689 3.799418 2.126569 3.041995 2.667919 10 H 3.350776 4.181073 2.091199 2.385432 3.861403 11 C 2.783538 3.420455 3.122742 3.917012 2.155209 12 C 3.220979 4.007751 2.933423 3.632451 2.947692 13 H 3.360680 4.031186 3.877656 4.784821 2.322690 14 H 3.858890 4.776283 3.471703 4.253024 3.415148 15 O 3.095676 3.297279 3.623233 4.150090 2.788728 16 O 4.049106 4.655820 3.487360 3.822975 4.115618 17 C 4.544034 4.712745 4.966912 5.430491 4.137942 18 H 5.000246 4.940624 5.515401 5.841771 4.741741 19 H 5.036963 5.289506 5.576221 6.181517 4.346330 20 H 4.975423 5.246879 5.109631 5.498882 4.685626 21 C 3.981400 4.299125 3.378827 3.327076 4.444710 22 H 4.835104 5.154984 4.011297 3.775078 5.396595 23 H 3.130905 3.376559 2.486935 2.308265 3.849235 24 H 4.379760 4.509359 4.068952 4.012284 4.761317 6 7 8 9 10 6 H 0.000000 7 H 1.779769 0.000000 8 C 3.865711 2.681893 0.000000 9 H 3.701698 2.148554 1.067782 0.000000 10 H 4.912221 3.715579 1.064845 1.798575 0.000000 11 C 2.560573 2.402309 2.976325 2.979762 3.739066 12 C 3.670418 2.930024 2.300219 2.420390 2.753580 13 H 2.473288 2.290502 3.627533 3.323859 4.446866 14 H 4.177777 3.053736 2.478753 2.225641 2.805346 15 O 2.853404 3.431745 3.883103 4.153835 4.578579 16 O 4.817839 4.248416 2.926394 3.390936 2.936303 17 C 4.082618 4.646431 5.045231 5.271556 5.598440 18 H 4.551799 5.401326 5.797375 6.125576 6.346139 19 H 4.147571 4.708352 5.541346 5.567949 6.164531 20 H 4.835128 5.081039 4.992051 5.280646 5.355387 21 C 5.098337 4.855484 3.302581 4.087308 3.246287 22 H 6.116804 5.733874 3.809098 4.646738 3.445520 23 H 4.551116 4.362294 2.750311 3.665161 2.830448 24 H 5.217550 5.307487 4.181515 4.907796 4.265148 11 12 13 14 15 11 C 0.000000 12 C 1.372652 0.000000 13 H 1.066775 2.095312 0.000000 14 H 2.103346 1.065801 2.390068 0.000000 15 O 1.409002 2.396016 2.098181 3.336348 0.000000 16 O 2.462815 1.398657 3.306918 2.017848 2.875311 17 C 2.378327 3.105712 2.751955 3.906534 1.451494 18 H 3.274776 4.046685 3.680755 4.922119 2.039214 19 H 2.628965 3.493547 2.561677 4.080160 2.097584 20 H 2.681206 2.910643 3.181823 3.644252 2.087530 21 C 3.139796 2.472193 4.159249 3.312155 2.993487 22 H 4.138668 3.266169 5.128438 3.912359 4.064734 23 H 3.077126 2.601487 4.138887 3.498148 2.943436 24 H 3.312756 3.015151 4.291071 3.947747 2.720917 16 17 18 19 20 16 O 0.000000 17 C 3.228019 0.000000 18 H 4.023273 1.079472 0.000000 19 H 3.870130 1.084100 1.765110 0.000000 20 H 2.631481 1.079724 1.773468 1.767422 0.000000 21 C 1.439259 3.441169 3.897053 4.360554 2.930678 22 H 2.023253 4.385989 4.796430 5.293768 3.723423 23 H 2.079472 3.789315 4.182335 4.710346 3.561871 24 H 2.090937 2.856747 3.084172 3.878383 2.359468 21 22 23 24 21 C 0.000000 22 H 1.079455 0.000000 23 H 1.077367 1.779519 0.000000 24 H 1.076986 1.765304 1.738308 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.870023 0.969532 0.817495 2 1 0 1.783891 1.339886 1.820775 3 6 0 2.109549 -0.387646 0.641651 4 1 0 2.233611 -0.997320 1.518950 5 6 0 1.420978 1.737784 -0.223969 6 1 0 1.069951 2.729496 -0.028092 7 1 0 1.756029 1.591387 -1.211977 8 6 0 1.923954 -1.003582 -0.555860 9 1 0 2.120575 -0.508799 -1.481435 10 1 0 1.965568 -2.066842 -0.596366 11 6 0 -0.450230 0.784795 -0.709065 12 6 0 -0.265342 -0.525276 -1.074718 13 1 0 -0.516855 1.514068 -1.484779 14 1 0 -0.008572 -0.742602 -2.086039 15 8 0 -1.201889 1.069998 0.448067 16 8 0 -0.936055 -1.622594 -0.524917 17 6 0 -2.632334 1.024776 0.205960 18 1 0 -3.107348 1.336014 1.123976 19 1 0 -2.909741 1.705793 -0.590616 20 1 0 -2.935849 0.021852 -0.054479 21 6 0 -0.913323 -1.876350 0.891613 22 1 0 -0.956151 -2.949234 1.002556 23 1 0 -0.017265 -1.474487 1.334678 24 1 0 -1.753950 -1.422644 1.389001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6692070 1.1831865 0.8782264 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.7731933614 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.078217431 A.U. after 13 cycles Convg = 0.7926D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002298404 0.005707938 0.000434426 2 1 -0.000056541 0.001461743 0.000752323 3 6 -0.003280840 -0.003677868 -0.002101495 4 1 -0.000222652 0.000065474 0.000632449 5 6 -0.016886196 0.000616906 -0.006765690 6 1 -0.002289249 0.002658307 0.000084504 7 1 0.013285482 -0.004397401 0.006624399 8 6 0.003313218 -0.002598485 0.002538459 9 1 -0.000101742 0.002124644 0.001688074 10 1 0.005979909 -0.004753846 -0.002621209 11 6 0.005366923 -0.004396138 -0.005918305 12 6 0.001744469 0.001097627 -0.001292472 13 1 0.001162331 0.003630086 0.003745465 14 1 0.002167465 0.002046783 0.001712455 15 8 -0.000055560 -0.000122602 -0.000475314 16 8 -0.003107384 0.000759701 0.003818214 17 6 -0.002159737 -0.000023970 -0.000294075 18 1 0.000167627 -0.000375980 -0.000254626 19 1 0.000147558 -0.000017933 -0.000073939 20 1 0.000982956 0.000760239 0.000036840 21 6 -0.005529178 0.000788814 0.000830248 22 1 -0.001711647 -0.000608156 0.000289179 23 1 0.001741160 -0.002956345 -0.001633774 24 1 0.001640034 0.002210464 -0.001756134 ------------------------------------------------------------------- Cartesian Forces: Max 0.016886196 RMS 0.003673224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012984206 RMS 0.001859987 Search for a saddle point. Step number 42 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04549 -0.00391 0.00124 0.00587 0.00710 Eigenvalues --- 0.00880 0.01006 0.01363 0.01636 0.01667 Eigenvalues --- 0.01792 0.01868 0.02222 0.02444 0.02617 Eigenvalues --- 0.02984 0.03697 0.04097 0.04599 0.04759 Eigenvalues --- 0.05776 0.06091 0.06755 0.07218 0.07244 Eigenvalues --- 0.07982 0.09204 0.09472 0.10224 0.10691 Eigenvalues --- 0.11187 0.11549 0.12032 0.13190 0.13811 Eigenvalues --- 0.14189 0.14539 0.15915 0.16791 0.17256 Eigenvalues --- 0.21496 0.22195 0.26586 0.27525 0.29445 Eigenvalues --- 0.29856 0.30156 0.31436 0.31822 0.33540 Eigenvalues --- 0.34292 0.35444 0.37759 0.37887 0.39408 Eigenvalues --- 0.39686 0.39998 0.40308 0.40488 0.41251 Eigenvalues --- 0.42754 0.43915 0.46147 0.50709 0.81184 Eigenvalues --- 2.37631 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.41299 -0.34959 -0.30881 -0.29920 -0.24925 D6 R15 R17 D18 D10 1 -0.21668 -0.18009 -0.15547 0.15087 -0.15035 RFO step: Lambda0=1.268312293D-04 Lambda=-5.14892974D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.978 Iteration 1 RMS(Cart)= 0.05327976 RMS(Int)= 0.01421198 Iteration 2 RMS(Cart)= 0.01497365 RMS(Int)= 0.00209263 Iteration 3 RMS(Cart)= 0.00034906 RMS(Int)= 0.00206324 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00206324 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00206324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02752 -0.00001 0.00000 -0.00040 -0.00040 2.02712 R2 2.62545 0.00738 0.00000 0.02008 0.02019 2.64564 R3 2.58865 -0.00197 0.00000 0.01646 0.01597 2.60462 R4 2.03244 -0.00027 0.00000 -0.00039 -0.00039 2.03205 R5 2.56881 0.00802 0.00000 0.03495 0.03555 2.60436 R6 2.02217 0.00124 0.00000 0.00232 0.00236 2.02453 R7 1.99082 0.01298 0.00000 0.05275 0.05280 2.04362 R8 4.07275 0.00036 0.00000 -0.04701 -0.04817 4.02458 R9 4.38925 0.00128 0.00000 -0.00877 -0.00888 4.38036 R10 4.83878 0.00194 0.00000 -0.02902 -0.02893 4.80985 R11 4.53971 0.00174 0.00000 -0.00546 -0.00502 4.53468 R12 2.01782 0.00171 0.00000 0.01040 0.01188 2.02969 R13 2.01227 0.00573 0.00000 0.04190 0.04282 2.05508 R14 4.34678 -0.00012 0.00000 0.03079 0.02660 4.37339 R15 4.68416 0.00083 0.00000 0.04842 0.04673 4.73090 R16 5.19734 0.00097 0.00000 0.09309 0.09185 5.28918 R17 4.57388 0.00014 0.00000 0.07391 0.07813 4.65201 R18 5.20351 0.00187 0.00000 0.01985 0.01805 5.22157 R19 2.59394 -0.00218 0.00000 0.01907 0.01888 2.61281 R20 2.01591 0.00420 0.00000 0.02539 0.02590 2.04181 R21 2.66263 0.00140 0.00000 -0.00280 -0.00280 2.65983 R22 2.01407 0.00184 0.00000 0.01736 0.01948 2.03355 R23 2.64308 -0.00239 0.00000 -0.01578 -0.01444 2.62864 R24 2.74293 0.00029 0.00000 -0.00386 -0.00386 2.73907 R25 2.71981 0.00281 0.00000 0.03399 0.03693 2.75673 R26 2.03991 -0.00010 0.00000 -0.00119 -0.00119 2.03872 R27 2.04865 0.00002 0.00000 -0.00008 -0.00008 2.04857 R28 2.04038 0.00026 0.00000 0.00405 0.00405 2.04443 R29 2.03987 -0.00028 0.00000 0.00080 0.00080 2.04068 R30 2.03593 -0.00234 0.00000 0.00023 0.00183 2.03776 R31 2.03521 0.00189 0.00000 0.00460 0.00460 2.03981 A1 2.05940 0.00201 0.00000 0.02216 0.02177 2.08117 A2 2.08406 -0.00132 0.00000 -0.00464 -0.00555 2.07851 A3 2.10382 -0.00073 0.00000 -0.00427 -0.00429 2.09953 A4 2.06053 -0.00030 0.00000 -0.00006 -0.00112 2.05941 A5 2.13008 -0.00041 0.00000 0.00690 0.00843 2.13851 A6 2.06858 0.00064 0.00000 -0.00344 -0.00399 2.06459 A7 2.08073 0.00082 0.00000 0.00964 0.00946 2.09019 A8 2.13037 -0.00260 0.00000 -0.04108 -0.04017 2.09020 A9 1.78007 0.00066 0.00000 0.00871 0.00682 1.78689 A10 2.25514 0.00159 0.00000 0.01673 0.01501 2.27015 A11 1.98754 0.00227 0.00000 0.02087 0.02021 2.00775 A12 1.48564 -0.00113 0.00000 -0.00314 -0.00267 1.48297 A13 1.31075 -0.00081 0.00000 0.01751 0.01801 1.32876 A14 2.12765 -0.00046 0.00000 -0.05808 -0.06167 2.06598 A15 2.07214 0.00233 0.00000 0.05212 0.05254 2.12468 A16 1.80744 -0.00140 0.00000 -0.03219 -0.03441 1.77303 A17 2.21750 -0.00119 0.00000 -0.03155 -0.03332 2.18417 A18 1.12453 -0.00227 0.00000 -0.09184 -0.09108 1.03344 A19 2.00701 -0.00102 0.00000 0.01509 0.01712 2.02414 A20 1.11483 -0.00047 0.00000 0.03914 0.04338 1.15821 A21 2.50673 -0.00014 0.00000 -0.03463 -0.05061 2.45611 A22 1.68315 -0.00123 0.00000 -0.03367 -0.03241 1.65074 A23 1.45329 0.00194 0.00000 0.11824 0.11972 1.57301 A24 1.06886 0.00047 0.00000 -0.02097 -0.02131 1.04755 A25 1.46267 0.00118 0.00000 -0.00040 -0.00220 1.46047 A26 1.94446 0.00160 0.00000 -0.01180 -0.01219 1.93228 A27 1.76076 -0.00174 0.00000 0.01350 0.01351 1.77427 A28 0.73092 0.00299 0.00000 0.01903 0.01897 0.74989 A29 2.36847 0.00160 0.00000 -0.00922 -0.00966 2.35880 A30 1.27789 -0.00144 0.00000 0.00502 0.00521 1.28310 A31 1.51535 -0.00070 0.00000 0.01435 0.01439 1.52974 A32 1.71225 -0.00156 0.00000 -0.02783 -0.02828 1.68397 A33 1.24042 0.00004 0.00000 0.01926 0.01978 1.26020 A34 2.20669 0.00164 0.00000 0.02967 0.02949 2.23618 A35 2.05688 0.00097 0.00000 0.00760 0.00753 2.06441 A36 2.07580 -0.00063 0.00000 -0.00746 -0.00708 2.06872 A37 2.01029 -0.00004 0.00000 -0.00714 -0.00742 2.00287 A38 1.84063 0.00110 0.00000 0.02383 0.02509 1.86572 A39 1.77686 -0.00040 0.00000 -0.02231 -0.02496 1.75190 A40 0.69876 0.00094 0.00000 0.00836 0.00913 0.70789 A41 1.74268 0.00074 0.00000 -0.00838 -0.00773 1.73495 A42 1.16413 -0.00021 0.00000 0.02751 0.02904 1.19317 A43 2.14612 0.00069 0.00000 0.00583 0.00088 2.14700 A44 2.21076 0.00230 0.00000 0.03815 0.03919 2.24995 A45 1.42579 -0.00043 0.00000 -0.00875 -0.00827 1.41751 A46 1.45152 -0.00054 0.00000 -0.01146 -0.01237 1.43915 A47 2.07126 -0.00063 0.00000 -0.01778 -0.01914 2.05211 A48 2.18888 -0.00239 0.00000 -0.03143 -0.03027 2.15862 A49 1.90557 0.00286 0.00000 0.04849 0.04920 1.95477 A50 1.96324 0.00289 0.00000 0.00821 0.00821 1.97145 A51 2.11488 0.00092 0.00000 0.00062 -0.00229 2.11259 A52 1.85754 0.00011 0.00000 0.00244 0.00243 1.85997 A53 1.93389 -0.00022 0.00000 -0.00092 -0.00092 1.93297 A54 1.92431 0.00101 0.00000 0.01233 0.01232 1.93663 A55 1.90833 0.00015 0.00000 0.00518 0.00517 1.91350 A56 1.92757 -0.00011 0.00000 -0.00591 -0.00593 1.92164 A57 1.91170 -0.00091 0.00000 -0.01269 -0.01269 1.89901 A58 1.85018 0.00103 0.00000 -0.00128 -0.00192 1.84826 A59 1.93064 -0.00030 0.00000 0.00251 -0.00121 1.92943 A60 1.94759 -0.00151 0.00000 -0.00394 -0.00170 1.94589 A61 1.94064 -0.00218 0.00000 -0.02322 -0.02130 1.91934 A62 1.91801 -0.00024 0.00000 -0.00538 -0.00530 1.91270 A63 1.87771 0.00306 0.00000 0.02994 0.02984 1.90755 A64 1.94788 0.00021 0.00000 -0.05901 -0.06518 1.88271 D1 -0.03867 0.00020 0.00000 0.02841 0.02936 -0.00931 D2 2.86574 -0.00009 0.00000 0.04444 0.04554 2.91129 D3 -2.89395 0.00055 0.00000 -0.02251 -0.02138 -2.91533 D4 0.01046 0.00025 0.00000 -0.00649 -0.00519 0.00527 D5 0.09226 -0.00002 0.00000 -0.01398 -0.01393 0.07833 D6 2.77726 0.00184 0.00000 -0.03529 -0.03421 2.74305 D7 -1.79734 -0.00146 0.00000 -0.03272 -0.03244 -1.82977 D8 -1.81538 -0.00052 0.00000 -0.03399 -0.03349 -1.84887 D9 2.94354 0.00017 0.00000 0.04200 0.04117 2.98471 D10 -0.65465 0.00203 0.00000 0.02069 0.02089 -0.63376 D11 1.05394 -0.00127 0.00000 0.02326 0.02266 1.07660 D12 1.03589 -0.00033 0.00000 0.02199 0.02161 1.05750 D13 0.60558 -0.00041 0.00000 0.00652 0.00948 0.61506 D14 -2.96652 0.00163 0.00000 0.03549 0.03544 -2.93108 D15 -0.97405 0.00078 0.00000 0.01391 0.01246 -0.96158 D16 -0.78436 0.00111 0.00000 0.00738 0.00669 -0.77767 D17 -1.81864 0.00065 0.00000 0.08310 0.08422 -1.73442 D18 -2.77424 -0.00083 0.00000 0.02307 0.02609 -2.74815 D19 -0.06315 0.00121 0.00000 0.05204 0.05206 -0.01110 D20 1.92932 0.00036 0.00000 0.03046 0.02907 1.95839 D21 2.11901 0.00069 0.00000 0.02392 0.02330 2.14231 D22 1.08473 0.00024 0.00000 0.09965 0.10084 1.18556 D23 -1.05052 -0.00058 0.00000 0.01314 0.01258 -1.03794 D24 1.16952 -0.00159 0.00000 0.00643 0.00605 1.17557 D25 0.70890 -0.00018 0.00000 0.01764 0.01752 0.72642 D26 -1.59886 0.00225 0.00000 0.05416 0.05368 -1.54518 D27 1.58676 -0.00166 0.00000 -0.09543 -0.09551 1.49125 D28 -0.72100 0.00077 0.00000 -0.05891 -0.05936 -0.78035 D29 2.85203 -0.00161 0.00000 0.19392 0.19839 3.05042 D30 0.93608 0.00206 0.00000 0.40786 0.39785 1.33393 D31 -1.22562 0.00103 0.00000 0.22257 0.22093 -1.00468 D32 0.68800 -0.00132 0.00000 0.13137 0.13096 0.81895 D33 0.47189 -0.00062 0.00000 0.17374 0.17441 0.64630 D34 0.18199 -0.00087 0.00000 -0.02536 -0.02505 0.15694 D35 -0.27228 -0.00129 0.00000 -0.01470 -0.01299 -0.28526 D36 0.30204 -0.00098 0.00000 -0.04310 -0.04396 0.25809 D37 -1.47198 -0.00145 0.00000 -0.04218 -0.04234 -1.51432 D38 2.22755 -0.00201 0.00000 -0.05544 -0.05681 2.17074 D39 0.21286 0.00030 0.00000 -0.02378 -0.02338 0.18948 D40 -0.24140 -0.00012 0.00000 -0.01312 -0.01133 -0.25273 D41 0.33292 0.00019 0.00000 -0.04152 -0.04230 0.29062 D42 -1.44110 -0.00028 0.00000 -0.04060 -0.04068 -1.48179 D43 2.25843 -0.00084 0.00000 -0.05386 -0.05515 2.20328 D44 0.58666 0.00083 0.00000 -0.02096 -0.02081 0.56585 D45 0.13239 0.00041 0.00000 -0.01031 -0.00875 0.12364 D46 0.70671 0.00072 0.00000 -0.03871 -0.03972 0.66699 D47 -1.06731 0.00025 0.00000 -0.03779 -0.03811 -1.10542 D48 2.63222 -0.00031 0.00000 -0.05105 -0.05257 2.57965 D49 1.85762 0.00007 0.00000 -0.01345 -0.01326 1.84436 D50 1.40336 -0.00036 0.00000 -0.00279 -0.00120 1.40216 D51 1.97768 -0.00005 0.00000 -0.03119 -0.03217 1.94551 D52 0.20366 -0.00052 0.00000 -0.03027 -0.03056 0.17310 D53 -2.38000 -0.00107 0.00000 -0.04353 -0.04502 -2.42502 D54 -1.85389 0.00062 0.00000 -0.02860 -0.02832 -1.88221 D55 -2.30816 0.00020 0.00000 -0.01794 -0.01626 -2.32442 D56 -1.73384 0.00051 0.00000 -0.04635 -0.04723 -1.78107 D57 2.77533 0.00004 0.00000 -0.04542 -0.04562 2.72971 D58 0.19167 -0.00052 0.00000 -0.05868 -0.06008 0.13159 D59 2.73880 -0.00101 0.00000 0.01471 0.01465 2.75345 D60 2.39043 -0.00178 0.00000 0.01049 0.01045 2.40088 D61 2.64470 0.00088 0.00000 0.02772 0.02826 2.67297 D62 -1.41377 -0.00066 0.00000 0.00577 0.00541 -1.40836 D63 1.17256 0.00020 0.00000 -0.00432 -0.00441 1.16815 D64 1.10037 0.00000 0.00000 0.02545 0.02543 1.12580 D65 1.38780 -0.00090 0.00000 -0.02597 -0.02896 1.35884 D66 1.30777 0.00183 0.00000 0.05915 0.05915 1.36692 D67 -0.97425 0.00036 0.00000 0.03308 0.03187 -0.94239 D68 2.68151 0.00061 0.00000 0.03610 0.03479 2.71630 D69 -3.06068 -0.00071 0.00000 -0.05218 -0.05216 -3.11284 D70 -0.98767 -0.00059 0.00000 -0.04500 -0.04500 -1.03267 D71 1.13165 -0.00119 0.00000 -0.05333 -0.05335 1.07830 D72 -2.58080 0.00071 0.00000 0.13667 0.13911 -2.44169 D73 -0.47515 -0.00145 0.00000 0.10932 0.11177 -0.36338 D74 1.61465 0.00121 0.00000 0.14616 0.14763 1.76228 D75 -0.32286 0.00131 0.00000 -0.14378 -0.14040 -0.46326 D76 1.72802 0.00104 0.00000 -0.15833 -0.15657 1.57145 D77 -2.45417 0.00139 0.00000 -0.15971 -0.15719 -2.61135 Item Value Threshold Converged? Maximum Force 0.012984 0.000450 NO RMS Force 0.001860 0.000300 NO Maximum Displacement 0.313025 0.001800 NO RMS Displacement 0.062846 0.001200 NO Predicted change in Energy=-3.949736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257863 1.575329 0.115303 2 1 0 -2.282892 1.674450 -0.185006 3 6 0 -0.548798 0.422408 -0.242513 4 1 0 -1.066270 -0.334362 -0.804493 5 6 0 -0.589928 2.681754 0.594267 6 1 0 -1.117517 3.604406 0.728888 7 1 0 0.275962 2.552857 1.229190 8 6 0 0.821911 0.331263 -0.132054 9 1 0 1.301849 0.828193 0.690346 10 1 0 1.379456 -0.484278 -0.586694 11 6 0 0.661271 3.205978 -1.047496 12 6 0 1.510642 2.162983 -1.367537 13 1 0 1.035691 3.993938 -0.410025 14 1 0 2.445434 2.101347 -0.838030 15 8 0 -0.283950 3.620969 -2.004292 16 8 0 1.591043 1.594674 -2.634615 17 6 0 0.279585 4.495969 -3.013112 18 1 0 -0.531469 4.771974 -3.668793 19 1 0 0.699459 5.386007 -2.558447 20 1 0 1.055431 3.991417 -3.573401 21 6 0 0.400418 1.089683 -3.309520 22 1 0 0.701458 0.172608 -3.793761 23 1 0 -0.382877 0.889444 -2.595963 24 1 0 0.039096 1.787828 -4.049245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072705 0.000000 3 C 1.400012 2.139625 0.000000 4 H 2.128298 2.428838 1.075313 0.000000 5 C 1.378303 2.118503 2.409676 3.358629 0.000000 6 H 2.124461 2.432701 3.375230 4.227029 1.071335 7 H 2.132820 3.052750 2.717528 3.778027 1.081437 8 C 2.436051 3.383305 1.378170 2.111980 2.836484 9 H 2.727822 3.785863 2.111819 3.032172 2.650234 10 H 3.419098 4.270158 2.158403 2.459978 3.911126 11 C 2.773840 3.428930 3.140148 3.946828 2.129717 12 C 3.195116 4.003491 2.921741 3.632385 2.920649 13 H 3.374319 4.055078 3.910818 4.827839 2.317988 14 H 3.860045 4.792259 3.484093 4.273859 3.406138 15 O 3.102553 3.330842 3.661257 4.206683 2.779975 16 O 3.959632 4.584137 3.416910 3.759233 4.045251 17 C 4.547622 4.746097 4.995632 5.479180 4.130450 18 H 5.006553 4.979850 5.537005 5.879191 4.748276 19 H 5.049883 5.320084 5.617741 6.238331 4.349151 20 H 4.979493 5.290931 5.138695 5.557052 4.668178 21 C 3.836035 4.159891 3.279146 3.233301 4.330709 22 H 4.592096 4.917823 3.773182 3.509644 5.217115 23 H 2.930359 3.168438 2.405074 2.274663 3.665081 24 H 4.367003 4.509636 4.086710 4.031617 4.770427 6 7 8 9 10 6 H 0.000000 7 H 1.815996 0.000000 8 C 3.900778 2.662054 0.000000 9 H 3.682686 2.077803 1.074068 0.000000 10 H 4.968196 3.706660 1.087502 1.832876 0.000000 11 C 2.545264 2.399652 3.021230 3.014017 3.787627 12 C 3.657857 2.901625 2.314296 2.461735 2.763135 13 H 2.466813 2.311045 3.679424 3.362083 4.494864 14 H 4.172415 3.030491 2.503483 2.294481 2.808012 15 O 2.857514 3.451054 3.943396 4.192306 4.650759 16 O 4.763242 4.192439 2.906988 3.424396 2.925882 17 C 4.092596 4.666136 5.093073 5.311610 5.648015 18 H 4.587621 5.437524 5.836101 6.157642 6.385856 19 H 4.157172 4.748924 5.608281 5.629494 6.229803 20 H 4.835409 5.073648 5.029327 5.314719 5.390477 21 C 4.993667 4.770353 3.293805 4.108514 3.293880 22 H 5.961566 5.574646 3.667121 4.571375 3.343120 23 H 4.354923 4.222891 2.798915 3.693491 3.005011 24 H 5.241017 5.338843 4.251913 4.997916 4.352963 11 12 13 14 15 11 C 0.000000 12 C 1.382641 0.000000 13 H 1.080482 2.120095 0.000000 14 H 2.108869 1.076110 2.398430 0.000000 15 O 1.407522 2.398279 2.102914 3.334510 0.000000 16 O 2.445348 1.391017 3.318687 2.052905 2.831745 17 C 2.381892 3.109058 2.756772 3.893084 1.449453 18 H 3.278135 4.033960 3.698770 4.899737 2.038784 19 H 2.652727 3.530463 2.581980 4.098445 2.095123 20 H 2.674411 2.901073 3.163438 3.603710 2.096014 21 C 3.108618 2.481103 4.152752 3.363602 2.929060 22 H 4.092056 3.240823 5.115071 3.936729 4.008045 23 H 2.975621 2.591591 4.053214 3.543780 2.796621 24 H 3.377684 3.081841 4.370817 4.025004 2.765248 16 17 18 19 20 16 O 0.000000 17 C 3.206353 0.000000 18 H 3.958513 1.078844 0.000000 19 H 3.895502 1.084058 1.767792 0.000000 20 H 2.629178 1.081867 1.771052 1.761173 0.000000 21 C 1.458801 3.421293 3.815333 4.371721 2.986425 22 H 2.038934 4.413485 4.763392 5.357755 3.841505 23 H 2.096473 3.690514 4.030767 4.625142 3.556170 24 H 2.108797 2.909542 3.061930 3.950374 2.472886 21 22 23 24 21 C 0.000000 22 H 1.079880 0.000000 23 H 1.078337 1.767585 0.000000 24 H 1.079422 1.764351 1.759881 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.775659 1.034756 0.850731 2 1 0 1.686259 1.389254 1.859212 3 6 0 2.126923 -0.301387 0.624082 4 1 0 2.304798 -0.928566 1.479247 5 6 0 1.280600 1.807550 -0.177581 6 1 0 0.880326 2.778875 0.032341 7 1 0 1.665781 1.678111 -1.179773 8 6 0 2.005508 -0.900236 -0.611227 9 1 0 2.195255 -0.307529 -1.486622 10 1 0 2.095118 -1.976796 -0.736321 11 6 0 -0.506432 0.775849 -0.704652 12 6 0 -0.225696 -0.520633 -1.094548 13 1 0 -0.621759 1.527635 -1.472088 14 1 0 0.025074 -0.686908 -2.127737 15 8 0 -1.299163 0.976584 0.440949 16 8 0 -0.803015 -1.643726 -0.511201 17 6 0 -2.717590 0.833923 0.178986 18 1 0 -3.224184 1.035818 1.109849 19 1 0 -3.042388 1.543157 -0.573792 20 1 0 -2.949618 -0.166500 -0.161241 21 6 0 -0.743290 -1.857245 0.930652 22 1 0 -0.560397 -2.912881 1.066022 23 1 0 0.061212 -1.285428 1.364947 24 1 0 -1.672145 -1.586569 1.409311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6969389 1.1775741 0.8898615 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.0646842328 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.078503897 A.U. after 13 cycles Convg = 0.8455D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005606513 -0.001047315 0.004286991 2 1 0.000700775 -0.000573981 -0.001659515 3 6 0.003471918 -0.001822858 -0.001925888 4 1 -0.000793438 0.000505684 -0.000276703 5 6 0.002019509 -0.008260424 -0.000443559 6 1 -0.001029232 0.001260913 0.000489117 7 1 -0.004730480 0.001953329 -0.004277814 8 6 -0.003815185 0.004666229 0.000809594 9 1 0.003137009 -0.001516548 -0.002853519 10 1 -0.007020243 0.006952800 0.005363251 11 6 0.009058849 -0.001343788 0.004161041 12 6 -0.001448255 0.004595176 0.007622708 13 1 -0.000079240 -0.003796956 -0.003205629 14 1 -0.003208817 -0.001277554 -0.005159396 15 8 -0.002257745 -0.001289660 -0.001192379 16 8 -0.005648566 -0.002505446 -0.005839095 17 6 0.001296303 0.000381994 -0.001249596 18 1 -0.000443046 0.000139610 0.000213596 19 1 -0.000762788 0.000625751 0.000236992 20 1 -0.000741255 -0.000806688 0.001179894 21 6 0.002005133 -0.000025398 0.005750921 22 1 -0.000240767 0.000136462 -0.000234534 23 1 0.002382655 0.001240920 -0.003450677 24 1 0.002540394 0.001807748 0.001654199 ------------------------------------------------------------------- Cartesian Forces: Max 0.009058849 RMS 0.003292179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008677782 RMS 0.001837163 Search for a saddle point. Step number 43 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04491 -0.00371 0.00121 0.00565 0.00717 Eigenvalues --- 0.00870 0.01068 0.01363 0.01639 0.01718 Eigenvalues --- 0.01827 0.01919 0.02282 0.02328 0.02504 Eigenvalues --- 0.02984 0.03755 0.04098 0.04458 0.04771 Eigenvalues --- 0.05528 0.06008 0.06701 0.07130 0.07202 Eigenvalues --- 0.08158 0.09185 0.09507 0.10180 0.10691 Eigenvalues --- 0.11194 0.11513 0.11937 0.13102 0.13805 Eigenvalues --- 0.14286 0.14585 0.15865 0.16710 0.17018 Eigenvalues --- 0.21445 0.22190 0.26579 0.27342 0.29552 Eigenvalues --- 0.29874 0.30245 0.31325 0.31711 0.33528 Eigenvalues --- 0.34008 0.35264 0.37744 0.37874 0.39407 Eigenvalues --- 0.39676 0.39995 0.40309 0.40480 0.41229 Eigenvalues --- 0.42763 0.43883 0.46193 0.50683 0.80637 Eigenvalues --- 2.36609 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 0.41525 0.34976 0.30831 0.30112 0.25142 D6 R15 R17 D10 D18 1 0.21173 0.17961 0.16404 0.14900 -0.14783 RFO step: Lambda0=1.997239708D-05 Lambda=-5.23272215D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.05470781 RMS(Int)= 0.00615381 Iteration 2 RMS(Cart)= 0.00672132 RMS(Int)= 0.00138096 Iteration 3 RMS(Cart)= 0.00011054 RMS(Int)= 0.00137855 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00137855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02712 -0.00026 0.00000 -0.00050 -0.00050 2.02662 R2 2.64564 -0.00688 0.00000 -0.01686 -0.01632 2.62932 R3 2.60462 -0.00515 0.00000 -0.01501 -0.01483 2.58978 R4 2.03205 0.00017 0.00000 -0.00066 -0.00066 2.03139 R5 2.60436 -0.00725 0.00000 -0.01796 -0.01757 2.58679 R6 2.02453 0.00179 0.00000 0.00716 0.00725 2.03179 R7 2.04362 -0.00474 0.00000 -0.01611 -0.01616 2.02746 R8 4.02458 0.00040 0.00000 -0.00517 -0.00577 4.01881 R9 4.38036 0.00002 0.00000 0.00198 0.00197 4.38233 R10 4.80985 0.00012 0.00000 0.00642 0.00645 4.81630 R11 4.53468 -0.00176 0.00000 -0.02845 -0.02854 4.50614 R12 2.02969 -0.00099 0.00000 -0.00603 -0.00578 2.02392 R13 2.05508 -0.00868 0.00000 -0.04339 -0.04363 2.01145 R14 4.37339 0.00010 0.00000 -0.04994 -0.05008 4.32330 R15 4.73090 -0.00116 0.00000 -0.04269 -0.04186 4.68903 R16 5.28918 0.00069 0.00000 0.15071 0.14939 5.43857 R17 4.65201 -0.00071 0.00000 -0.06815 -0.06792 4.58409 R18 5.22157 -0.00266 0.00000 -0.04770 -0.04739 5.17418 R19 2.61281 -0.00832 0.00000 -0.01207 -0.01263 2.60019 R20 2.04181 -0.00457 0.00000 -0.02255 -0.02229 2.01953 R21 2.65983 0.00223 0.00000 0.01340 0.01340 2.67323 R22 2.03355 -0.00399 0.00000 -0.01313 -0.01249 2.02107 R23 2.62864 0.00132 0.00000 -0.00418 -0.00418 2.62446 R24 2.73907 -0.00031 0.00000 -0.00149 -0.00149 2.73757 R25 2.75673 -0.00742 0.00000 -0.02681 -0.02653 2.73021 R26 2.03872 0.00024 0.00000 0.00074 0.00074 2.03946 R27 2.04857 0.00032 0.00000 0.00032 0.00032 2.04890 R28 2.04443 -0.00077 0.00000 -0.00206 -0.00206 2.04238 R29 2.04068 -0.00008 0.00000 0.00052 0.00052 2.04120 R30 2.03776 -0.00259 0.00000 -0.02289 -0.02296 2.01480 R31 2.03981 -0.00081 0.00000 -0.00044 -0.00044 2.03938 A1 2.08117 -0.00156 0.00000 -0.00661 -0.00672 2.07445 A2 2.07851 0.00063 0.00000 -0.00214 -0.00243 2.07607 A3 2.09953 0.00082 0.00000 0.00270 0.00274 2.10227 A4 2.05941 -0.00021 0.00000 0.00116 0.00090 2.06031 A5 2.13851 -0.00112 0.00000 -0.01032 -0.00998 2.12853 A6 2.06459 0.00137 0.00000 0.00566 0.00548 2.07007 A7 2.09019 0.00012 0.00000 0.01647 0.01704 2.10723 A8 2.09020 0.00115 0.00000 -0.00395 -0.00414 2.08606 A9 1.78689 0.00057 0.00000 -0.01344 -0.01416 1.77273 A10 2.27015 -0.00060 0.00000 -0.01979 -0.02075 2.24940 A11 2.00775 -0.00124 0.00000 -0.00476 -0.00525 2.00250 A12 1.48297 0.00027 0.00000 0.01439 0.01443 1.49740 A13 1.32876 -0.00029 0.00000 -0.01561 -0.01533 1.31343 A14 2.06598 0.00260 0.00000 0.07392 0.07403 2.14001 A15 2.12468 -0.00271 0.00000 -0.05290 -0.05239 2.07229 A16 1.77303 0.00126 0.00000 0.01565 0.01423 1.78725 A17 2.18417 0.00100 0.00000 0.02893 0.02653 2.21071 A18 1.03344 0.00122 0.00000 -0.01024 -0.00357 1.02988 A19 2.02414 -0.00066 0.00000 -0.02472 -0.02499 1.99915 A20 1.15821 0.00039 0.00000 -0.01285 -0.01307 1.14514 A21 2.45611 -0.00077 0.00000 -0.06253 -0.06425 2.39186 A22 1.65074 0.00114 0.00000 0.00297 0.00372 1.65447 A23 1.57301 0.00020 0.00000 0.05125 0.05154 1.62456 A24 1.04755 -0.00149 0.00000 -0.05626 -0.05824 0.98931 A25 1.46047 -0.00251 0.00000 -0.05228 -0.05418 1.40629 A26 1.93228 -0.00059 0.00000 0.03284 0.03247 1.96475 A27 1.77427 -0.00018 0.00000 -0.04012 -0.04009 1.73418 A28 0.74989 -0.00078 0.00000 -0.00165 -0.00180 0.74809 A29 2.35880 -0.00013 0.00000 0.03400 0.03355 2.39235 A30 1.28310 0.00085 0.00000 0.01436 0.01453 1.29763 A31 1.52974 -0.00022 0.00000 -0.04347 -0.04329 1.48644 A32 1.68397 0.00062 0.00000 0.03917 0.03895 1.72292 A33 1.26020 0.00031 0.00000 -0.00204 -0.00167 1.25853 A34 2.23618 -0.00119 0.00000 -0.04250 -0.04258 2.19359 A35 2.06441 -0.00075 0.00000 -0.00875 -0.00910 2.05531 A36 2.06872 -0.00041 0.00000 0.00548 0.00592 2.07464 A37 2.00287 0.00130 0.00000 0.00181 0.00181 2.00468 A38 1.86572 -0.00091 0.00000 -0.03158 -0.03111 1.83461 A39 1.75190 0.00044 0.00000 0.02530 0.02439 1.77629 A40 0.70789 -0.00164 0.00000 -0.00702 -0.00721 0.70067 A41 1.73495 0.00013 0.00000 -0.01830 -0.01741 1.71754 A42 1.19317 0.00032 0.00000 -0.00124 -0.00120 1.19197 A43 2.14700 -0.00006 0.00000 0.01891 0.01735 2.16435 A44 2.24995 -0.00266 0.00000 -0.03765 -0.03740 2.21256 A45 1.41751 0.00021 0.00000 -0.00336 -0.00262 1.41490 A46 1.43915 0.00156 0.00000 0.02556 0.02505 1.46420 A47 2.05211 0.00229 0.00000 0.02544 0.02507 2.07719 A48 2.15862 -0.00040 0.00000 0.01462 0.01494 2.17356 A49 1.95477 -0.00170 0.00000 -0.04041 -0.03988 1.91489 A50 1.97145 0.00082 0.00000 0.01296 0.01296 1.98440 A51 2.11259 -0.00068 0.00000 -0.00412 -0.00921 2.10338 A52 1.85997 -0.00028 0.00000 -0.00168 -0.00169 1.85828 A53 1.93297 0.00013 0.00000 -0.00084 -0.00084 1.93213 A54 1.93663 -0.00181 0.00000 -0.00462 -0.00462 1.93201 A55 1.91350 -0.00021 0.00000 -0.00253 -0.00253 1.91097 A56 1.92164 0.00092 0.00000 0.00516 0.00516 1.92680 A57 1.89901 0.00123 0.00000 0.00441 0.00441 1.90342 A58 1.84826 0.00026 0.00000 0.01466 0.01298 1.86123 A59 1.92943 0.00177 0.00000 -0.02644 -0.03190 1.89754 A60 1.94589 -0.00386 0.00000 -0.01865 -0.01420 1.93169 A61 1.91934 0.00013 0.00000 0.01059 0.01283 1.93217 A62 1.91270 0.00082 0.00000 0.00561 0.00549 1.91819 A63 1.90755 0.00088 0.00000 0.01452 0.01463 1.92218 A64 1.88271 -0.00052 0.00000 -0.05762 -0.06440 1.81831 D1 -0.00931 -0.00062 0.00000 -0.03542 -0.03527 -0.04458 D2 2.91129 -0.00027 0.00000 -0.05311 -0.05264 2.85865 D3 -2.91533 -0.00015 0.00000 -0.00588 -0.00577 -2.92110 D4 0.00527 0.00020 0.00000 -0.02358 -0.02313 -0.01787 D5 0.07833 0.00037 0.00000 0.02889 0.02885 0.10719 D6 2.74305 0.00012 0.00000 0.04586 0.04592 2.78897 D7 -1.82977 0.00085 0.00000 0.02572 0.02572 -1.80405 D8 -1.84887 0.00035 0.00000 0.00585 0.00641 -1.84247 D9 2.98471 -0.00039 0.00000 -0.00120 -0.00125 2.98346 D10 -0.63376 -0.00064 0.00000 0.01577 0.01582 -0.61794 D11 1.07660 0.00010 0.00000 -0.00437 -0.00438 1.07223 D12 1.05750 -0.00041 0.00000 -0.02424 -0.02369 1.03381 D13 0.61506 0.00041 0.00000 -0.00327 -0.00306 0.61200 D14 -2.93108 -0.00189 0.00000 -0.01833 -0.01829 -2.94936 D15 -0.96158 -0.00054 0.00000 -0.01432 -0.01475 -0.97633 D16 -0.77767 -0.00212 0.00000 -0.04454 -0.04591 -0.82358 D17 -1.73442 0.00189 0.00000 0.09453 0.09507 -1.63935 D18 -2.74815 0.00057 0.00000 -0.02156 -0.02109 -2.76924 D19 -0.01110 -0.00173 0.00000 -0.03662 -0.03632 -0.04741 D20 1.95839 -0.00038 0.00000 -0.03262 -0.03277 1.92562 D21 2.14231 -0.00197 0.00000 -0.06283 -0.06394 2.07837 D22 1.18556 0.00205 0.00000 0.07624 0.07704 1.26260 D23 -1.03794 0.00036 0.00000 0.03154 0.03186 -1.00607 D24 1.17557 -0.00056 0.00000 0.03072 0.03069 1.20626 D25 0.72642 0.00043 0.00000 0.04430 0.04406 0.77048 D26 -1.54518 0.00110 0.00000 0.02907 0.02915 -1.51604 D27 1.49125 -0.00045 0.00000 -0.03754 -0.03742 1.45383 D28 -0.78035 0.00022 0.00000 -0.05276 -0.05233 -0.83269 D29 3.05042 0.00288 0.00000 0.26414 0.26457 -2.96819 D30 1.33393 -0.00309 0.00000 0.12860 0.12905 1.46298 D31 -1.00468 -0.00122 0.00000 0.16418 0.16504 -0.83964 D32 0.81895 0.00044 0.00000 0.15814 0.15733 0.97628 D33 0.64630 -0.00008 0.00000 0.16184 0.16083 0.80714 D34 0.15694 -0.00003 0.00000 -0.03763 -0.03758 0.11936 D35 -0.28526 -0.00012 0.00000 -0.04461 -0.04467 -0.32993 D36 0.25809 0.00006 0.00000 -0.04142 -0.04120 0.21689 D37 -1.51432 -0.00052 0.00000 -0.03389 -0.03362 -1.54794 D38 2.17074 -0.00048 0.00000 -0.02133 -0.02223 2.14851 D39 0.18948 -0.00018 0.00000 -0.04638 -0.04659 0.14288 D40 -0.25273 -0.00027 0.00000 -0.05337 -0.05369 -0.30642 D41 0.29062 -0.00009 0.00000 -0.05017 -0.05021 0.24041 D42 -1.48179 -0.00068 0.00000 -0.04264 -0.04264 -1.52442 D43 2.20328 -0.00064 0.00000 -0.03008 -0.03125 2.17203 D44 0.56585 -0.00044 0.00000 -0.03084 -0.03050 0.53534 D45 0.12364 -0.00054 0.00000 -0.03783 -0.03759 0.08605 D46 0.66699 -0.00036 0.00000 -0.03463 -0.03412 0.63287 D47 -1.10542 -0.00094 0.00000 -0.02710 -0.02654 -1.13196 D48 2.57965 -0.00090 0.00000 -0.01454 -0.01516 2.56449 D49 1.84436 0.00027 0.00000 -0.01211 -0.01217 1.83219 D50 1.40216 0.00018 0.00000 -0.01909 -0.01926 1.38290 D51 1.94551 0.00036 0.00000 -0.01590 -0.01579 1.92972 D52 0.17310 -0.00022 0.00000 -0.00837 -0.00821 0.16489 D53 -2.42502 -0.00018 0.00000 0.00419 0.00318 -2.42184 D54 -1.88221 0.00097 0.00000 -0.01416 -0.01406 -1.89627 D55 -2.32442 0.00087 0.00000 -0.02114 -0.02115 -2.34557 D56 -1.78107 0.00105 0.00000 -0.01795 -0.01768 -1.79875 D57 2.72971 0.00047 0.00000 -0.01042 -0.01010 2.71961 D58 0.13159 0.00051 0.00000 0.00214 0.00129 0.13288 D59 2.75345 0.00047 0.00000 0.00483 0.00497 2.75842 D60 2.40088 -0.00005 0.00000 0.00758 0.00733 2.40821 D61 2.67297 0.00029 0.00000 -0.00506 -0.00464 2.66833 D62 -1.40836 -0.00065 0.00000 0.01920 0.01903 -1.38933 D63 1.16815 -0.00063 0.00000 0.01373 0.01359 1.18174 D64 1.12580 0.00038 0.00000 0.01125 0.01060 1.13640 D65 1.35884 0.00101 0.00000 0.03788 0.03755 1.39639 D66 1.36692 -0.00091 0.00000 0.00139 0.00087 1.36779 D67 -0.94239 0.00143 0.00000 0.02321 0.02232 -0.92007 D68 2.71630 0.00040 0.00000 0.01819 0.01662 2.73292 D69 -3.11284 -0.00031 0.00000 -0.04936 -0.04936 3.12098 D70 -1.03267 -0.00066 0.00000 -0.05387 -0.05387 -1.08654 D71 1.07830 -0.00023 0.00000 -0.05197 -0.05197 1.02634 D72 -2.44169 -0.00053 0.00000 0.17652 0.17988 -2.26181 D73 -0.36338 0.00072 0.00000 0.18364 0.18551 -0.17787 D74 1.76228 0.00043 0.00000 0.17099 0.17323 1.93551 D75 -0.46326 -0.00058 0.00000 -0.16858 -0.16150 -0.62477 D76 1.57145 0.00087 0.00000 -0.16000 -0.15716 1.41429 D77 -2.61135 0.00250 0.00000 -0.13746 -0.13262 -2.74398 Item Value Threshold Converged? Maximum Force 0.008678 0.000450 NO RMS Force 0.001837 0.000300 NO Maximum Displacement 0.422104 0.001800 NO RMS Displacement 0.056481 0.001200 NO Predicted change in Energy=-3.655555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251336 1.573129 0.094580 2 1 0 -2.259022 1.677436 -0.257292 3 6 0 -0.536746 0.428451 -0.244530 4 1 0 -1.039918 -0.330985 -0.815163 5 6 0 -0.603756 2.675283 0.588587 6 1 0 -1.124362 3.607353 0.715923 7 1 0 0.247701 2.545625 1.228345 8 6 0 0.824905 0.361324 -0.121222 9 1 0 1.357754 0.850058 0.668890 10 1 0 1.338081 -0.463410 -0.556476 11 6 0 0.681500 3.175998 -1.030086 12 6 0 1.520434 2.142238 -1.377640 13 1 0 1.071731 3.941632 -0.394779 14 1 0 2.467406 2.055726 -0.888157 15 8 0 -0.285658 3.614385 -1.964727 16 8 0 1.595811 1.581919 -2.646161 17 6 0 0.248888 4.487800 -2.989437 18 1 0 -0.574186 4.731722 -3.643505 19 1 0 0.643734 5.397091 -2.550304 20 1 0 1.034836 3.992416 -3.541672 21 6 0 0.403297 1.111239 -3.312277 22 1 0 0.613672 0.107142 -3.650310 23 1 0 -0.402131 1.112812 -2.613680 24 1 0 0.164506 1.740458 -4.155909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072439 0.000000 3 C 1.391375 2.127525 0.000000 4 H 2.120844 2.414786 1.074963 0.000000 5 C 1.370455 2.109767 2.397255 3.346401 0.000000 6 H 2.130788 2.441143 3.372415 4.226330 1.075174 7 H 2.116196 3.040482 2.695765 3.756165 1.072884 8 C 2.413674 3.355782 1.368870 2.106754 2.810570 9 H 2.767673 3.824060 2.145045 3.057140 2.680562 10 H 3.358042 4.196651 2.099453 2.395691 3.864361 11 C 2.751349 3.389626 3.106483 3.912595 2.126665 12 C 3.189676 3.969321 2.907404 3.603972 2.943191 13 H 3.353494 4.029814 3.866810 4.784458 2.319031 14 H 3.876560 4.783327 3.476667 4.242999 3.463620 15 O 3.056143 3.249811 3.629366 4.178079 2.739072 16 O 3.951960 4.536029 3.412641 3.736151 4.061667 17 C 4.500793 4.653211 4.962867 5.441431 4.100546 18 H 4.940499 4.861458 5.483847 5.817854 4.705361 19 H 5.020896 5.245925 5.603349 6.217415 4.337870 20 H 4.929692 5.195747 5.103221 5.516362 4.634530 21 C 3.815472 4.091632 3.280388 3.224663 4.321704 22 H 4.433010 4.714952 3.609160 3.311250 5.103502 23 H 2.875363 3.052770 2.469684 2.392903 3.568821 24 H 4.483221 4.590934 4.184734 4.111216 4.896363 6 7 8 9 10 6 H 0.000000 7 H 1.808978 0.000000 8 C 3.877777 2.631666 0.000000 9 H 3.710227 2.102416 1.071011 0.000000 10 H 4.924808 3.664533 1.064416 1.796415 0.000000 11 C 2.548677 2.384547 2.961247 2.958688 3.728363 12 C 3.677569 2.928093 2.287794 2.425795 2.738059 13 H 2.483591 2.293990 3.599216 3.281925 4.416048 14 H 4.228643 3.105910 2.481329 2.260390 2.780545 15 O 2.808801 3.409169 3.900547 4.156711 4.609567 16 O 4.775493 4.214015 2.908515 3.403212 2.935401 17 C 4.048542 4.643461 5.058285 5.276941 5.623177 18 H 4.535583 5.402725 5.784834 6.115264 6.338447 19 H 4.122810 4.750357 5.593944 5.616809 6.229201 20 H 4.789314 5.046370 4.992833 5.263794 5.371940 21 C 4.979028 4.764338 3.304989 4.102303 3.308743 22 H 5.859713 5.466390 3.544530 4.445343 3.228329 23 H 4.222630 4.151673 2.877968 3.733832 3.121682 24 H 5.374126 5.444760 4.314723 5.049291 4.380666 11 12 13 14 15 11 C 0.000000 12 C 1.375959 0.000000 13 H 1.068687 2.098849 0.000000 14 H 2.112963 1.069502 2.397493 0.000000 15 O 1.414613 2.402884 2.101032 3.341823 0.000000 16 O 2.447192 1.388807 3.303275 2.018600 2.852226 17 C 2.397297 3.117110 2.776260 3.905404 1.448662 18 H 3.290438 4.028275 3.726595 4.899406 2.037151 19 H 2.691792 3.569007 2.635874 4.153701 2.093970 20 H 2.664479 2.888252 3.147520 3.583876 2.091259 21 C 3.090148 2.460442 4.119432 3.320988 2.925113 22 H 4.035846 3.182588 5.050903 3.855230 3.993837 23 H 2.817580 2.506745 3.885616 3.478614 2.587000 24 H 3.478337 3.117491 4.451329 4.010106 2.918138 16 17 18 19 20 16 O 0.000000 17 C 3.221209 0.000000 18 H 3.952827 1.079238 0.000000 19 H 3.933342 1.084229 1.766673 0.000000 20 H 2.631944 1.080779 1.773667 1.763203 0.000000 21 C 1.444764 3.395472 3.764715 4.359695 2.958487 22 H 2.036635 4.445221 4.774704 5.403192 3.909544 23 H 2.052532 3.457681 3.766517 4.410544 3.349352 24 H 2.086411 2.985912 3.123441 4.022263 2.491200 21 22 23 24 21 C 0.000000 22 H 1.080156 0.000000 23 H 1.066186 1.765738 0.000000 24 H 1.079191 1.767796 1.758831 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.757469 1.020147 0.854095 2 1 0 1.619609 1.355472 1.863390 3 6 0 2.110484 -0.306856 0.629668 4 1 0 2.273020 -0.938135 1.484428 5 6 0 1.289813 1.797683 -0.172979 6 1 0 0.880676 2.773319 0.018703 7 1 0 1.686588 1.663420 -1.160716 8 6 0 1.988435 -0.890582 -0.602474 9 1 0 2.157477 -0.354842 -1.514325 10 1 0 2.101763 -1.945939 -0.682213 11 6 0 -0.473815 0.749342 -0.732713 12 6 0 -0.222070 -0.555918 -1.087935 13 1 0 -0.571188 1.468729 -1.516992 14 1 0 0.017617 -0.779466 -2.105978 15 8 0 -1.266314 1.005251 0.410784 16 8 0 -0.813699 -1.662160 -0.492129 17 6 0 -2.689286 0.870266 0.175085 18 1 0 -3.175746 1.067878 1.117984 19 1 0 -3.025460 1.589646 -0.563178 20 1 0 -2.926518 -0.126221 -0.169613 21 6 0 -0.778267 -1.829426 0.942482 22 1 0 -0.420144 -2.831396 1.128329 23 1 0 -0.110331 -1.107857 1.354736 24 1 0 -1.763838 -1.707273 1.364835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6987686 1.1936049 0.8991372 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4508214840 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.079564060 A.U. after 13 cycles Convg = 0.4379D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004791614 0.001579228 0.001423281 2 1 -0.000633509 -0.000647194 0.000124309 3 6 -0.000093449 0.000636060 -0.000264108 4 1 0.000372485 -0.000110817 0.000141799 5 6 0.002387804 -0.000862766 0.000339055 6 1 -0.000295993 -0.001806610 -0.001319913 7 1 -0.000268234 0.000826735 0.000590211 8 6 -0.000459684 0.002798050 0.000814569 9 1 -0.002697412 0.000986228 0.000938001 10 1 0.005385576 -0.005593356 -0.002406339 11 6 0.001884995 0.002846292 -0.003433212 12 6 0.001983636 -0.001674763 0.003781684 13 1 0.001952319 0.002938050 0.002028278 14 1 -0.000572632 0.001837742 0.000687679 15 8 -0.000575744 -0.003109647 0.000607266 16 8 0.001037106 0.001066054 -0.004957723 17 6 0.001499029 0.000429636 0.000567421 18 1 0.000022962 -0.000162938 0.000008002 19 1 -0.000261792 0.000320522 0.000004607 20 1 -0.000221859 -0.000239399 -0.000060641 21 6 0.002882132 -0.001495524 0.002369561 22 1 -0.001757761 -0.000116048 -0.000928139 23 1 -0.008111023 -0.001448730 -0.001498253 24 1 0.001332659 0.001003193 0.000442605 ------------------------------------------------------------------- Cartesian Forces: Max 0.008111023 RMS 0.002122352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006560658 RMS 0.001148937 Search for a saddle point. Step number 44 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04493 -0.00404 0.00143 0.00595 0.00723 Eigenvalues --- 0.00886 0.01137 0.01370 0.01648 0.01717 Eigenvalues --- 0.01829 0.02004 0.02304 0.02358 0.02535 Eigenvalues --- 0.02982 0.03772 0.04109 0.04543 0.04906 Eigenvalues --- 0.05613 0.06035 0.06770 0.07118 0.07358 Eigenvalues --- 0.08183 0.09209 0.09495 0.10149 0.10688 Eigenvalues --- 0.11191 0.11469 0.11817 0.13014 0.13726 Eigenvalues --- 0.14233 0.14508 0.15762 0.16626 0.16803 Eigenvalues --- 0.21407 0.22190 0.26685 0.27464 0.29519 Eigenvalues --- 0.29887 0.30120 0.31140 0.31771 0.33398 Eigenvalues --- 0.33616 0.35169 0.37720 0.37803 0.39401 Eigenvalues --- 0.39669 0.39989 0.40310 0.40470 0.41194 Eigenvalues --- 0.42745 0.43848 0.46195 0.50537 0.80372 Eigenvalues --- 2.36743 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 0.41507 0.34806 0.30871 0.30061 0.25014 D6 R15 R17 D10 D18 1 0.21377 0.18013 0.16127 0.15090 -0.14872 RFO step: Lambda0=5.829384679D-06 Lambda=-5.85099389D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.03798750 RMS(Int)= 0.00217259 Iteration 2 RMS(Cart)= 0.00274859 RMS(Int)= 0.00095790 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00095788 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02662 0.00049 0.00000 0.00011 0.00011 2.02672 R2 2.62932 0.00177 0.00000 0.00608 0.00628 2.63560 R3 2.58978 0.00169 0.00000 0.00980 0.00979 2.59957 R4 2.03139 -0.00017 0.00000 -0.00086 -0.00086 2.03052 R5 2.58679 0.00116 0.00000 0.00237 0.00259 2.58938 R6 2.03179 -0.00137 0.00000 -0.00550 -0.00540 2.02638 R7 2.02746 -0.00004 0.00000 -0.00523 -0.00500 2.02246 R8 4.01881 0.00088 0.00000 -0.00313 -0.00368 4.01513 R9 4.38233 0.00151 0.00000 0.02898 0.02899 4.41132 R10 4.81630 -0.00001 0.00000 -0.00864 -0.00851 4.80779 R11 4.50614 -0.00004 0.00000 -0.00835 -0.00846 4.49768 R12 2.02392 0.00017 0.00000 0.00211 0.00306 2.02698 R13 2.01145 0.00656 0.00000 0.01678 0.01705 2.02851 R14 4.32330 -0.00021 0.00000 -0.01036 -0.01237 4.31094 R15 4.68903 0.00038 0.00000 -0.00848 -0.00966 4.67938 R16 5.43857 0.00221 0.00000 0.20143 0.20111 5.63968 R17 4.58409 -0.00054 0.00000 -0.00439 -0.00274 4.58134 R18 5.17418 0.00146 0.00000 -0.00666 -0.00760 5.16658 R19 2.60019 -0.00046 0.00000 -0.00125 -0.00146 2.59872 R20 2.01953 0.00296 0.00000 0.00807 0.00830 2.02783 R21 2.67323 -0.00192 0.00000 -0.00389 -0.00389 2.66934 R22 2.02107 -0.00112 0.00000 -0.00073 0.00049 2.02155 R23 2.62446 0.00335 0.00000 0.01046 0.01048 2.63494 R24 2.73757 0.00023 0.00000 0.00233 0.00233 2.73991 R25 2.73021 0.00192 0.00000 0.00681 0.00869 2.73890 R26 2.03946 -0.00006 0.00000 -0.00013 -0.00013 2.03933 R27 2.04890 0.00018 0.00000 0.00032 0.00032 2.04922 R28 2.04238 -0.00002 0.00000 -0.00068 -0.00068 2.04170 R29 2.04120 0.00006 0.00000 0.00152 0.00152 2.04272 R30 2.01480 0.00347 0.00000 0.01548 0.01723 2.03203 R31 2.03938 -0.00006 0.00000 -0.00107 -0.00107 2.03831 A1 2.07445 0.00010 0.00000 -0.00416 -0.00422 2.07023 A2 2.07607 0.00125 0.00000 0.00448 0.00429 2.08036 A3 2.10227 -0.00148 0.00000 -0.00248 -0.00236 2.09991 A4 2.06031 0.00017 0.00000 0.00484 0.00452 2.06483 A5 2.12853 0.00012 0.00000 -0.00428 -0.00389 2.12464 A6 2.07007 -0.00032 0.00000 0.00176 0.00164 2.07171 A7 2.10723 -0.00155 0.00000 -0.01554 -0.01557 2.09166 A8 2.08606 0.00117 0.00000 0.00831 0.00864 2.09470 A9 1.77273 0.00109 0.00000 0.01561 0.01475 1.78748 A10 2.24940 0.00171 0.00000 0.01445 0.01359 2.26299 A11 2.00250 0.00015 0.00000 0.00220 0.00201 2.00451 A12 1.49740 -0.00027 0.00000 0.00670 0.00706 1.50445 A13 1.31343 -0.00073 0.00000 -0.00831 -0.00818 1.30525 A14 2.14001 -0.00138 0.00000 -0.04247 -0.04424 2.09577 A15 2.07229 0.00170 0.00000 0.02684 0.02720 2.09949 A16 1.78725 0.00078 0.00000 -0.00588 -0.00714 1.78011 A17 2.21071 0.00026 0.00000 -0.00376 -0.00470 2.20601 A18 1.02988 -0.00129 0.00000 -0.04044 -0.03918 0.99069 A19 1.99915 -0.00018 0.00000 0.01668 0.01775 2.01690 A20 1.14514 -0.00004 0.00000 0.01792 0.02000 1.16514 A21 2.39186 0.00020 0.00000 -0.04022 -0.04526 2.34660 A22 1.65447 -0.00114 0.00000 -0.01804 -0.01760 1.63686 A23 1.62456 0.00124 0.00000 0.06852 0.06877 1.69333 A24 0.98931 0.00164 0.00000 -0.00157 -0.00283 0.98648 A25 1.40629 0.00174 0.00000 0.00644 0.00508 1.41137 A26 1.96475 -0.00013 0.00000 -0.01592 -0.01632 1.94844 A27 1.73418 0.00036 0.00000 -0.00462 -0.00453 1.72965 A28 0.74809 -0.00023 0.00000 -0.00010 -0.00009 0.74800 A29 2.39235 -0.00042 0.00000 -0.01556 -0.01622 2.37613 A30 1.29763 -0.00004 0.00000 0.02177 0.02200 1.31963 A31 1.48644 0.00067 0.00000 -0.01322 -0.01310 1.47334 A32 1.72292 0.00015 0.00000 -0.00402 -0.00424 1.71868 A33 1.25853 -0.00025 0.00000 0.00730 0.00748 1.26601 A34 2.19359 0.00040 0.00000 -0.00718 -0.00721 2.18638 A35 2.05531 0.00068 0.00000 0.00489 0.00508 2.06038 A36 2.07464 -0.00113 0.00000 0.00703 0.00709 2.08173 A37 2.00468 0.00060 0.00000 -0.00910 -0.00927 1.99542 A38 1.83461 0.00023 0.00000 0.01716 0.01817 1.85278 A39 1.77629 -0.00014 0.00000 -0.02535 -0.02683 1.74946 A40 0.70067 0.00108 0.00000 0.00847 0.00900 0.70967 A41 1.71754 -0.00036 0.00000 -0.01059 -0.01014 1.70740 A42 1.19197 0.00041 0.00000 0.01621 0.01703 1.20901 A43 2.16435 0.00047 0.00000 -0.00790 -0.00974 2.15461 A44 2.21256 0.00167 0.00000 0.02539 0.02616 2.23872 A45 1.41490 0.00011 0.00000 -0.01327 -0.01320 1.40170 A46 1.46420 -0.00069 0.00000 -0.01812 -0.01898 1.44521 A47 2.07719 -0.00154 0.00000 -0.01034 -0.01093 2.06626 A48 2.17356 -0.00076 0.00000 0.00333 0.00336 2.17692 A49 1.91489 0.00210 0.00000 0.01022 0.01107 1.92596 A50 1.98440 -0.00269 0.00000 -0.00937 -0.00937 1.97503 A51 2.10338 -0.00144 0.00000 -0.01195 -0.01551 2.08787 A52 1.85828 -0.00025 0.00000 -0.00036 -0.00036 1.85792 A53 1.93213 0.00024 0.00000 -0.00034 -0.00034 1.93179 A54 1.93201 -0.00022 0.00000 -0.00352 -0.00352 1.92849 A55 1.91097 -0.00007 0.00000 -0.00104 -0.00104 1.90993 A56 1.92680 -0.00009 0.00000 0.00085 0.00085 1.92764 A57 1.90342 0.00038 0.00000 0.00428 0.00428 1.90770 A58 1.86123 0.00060 0.00000 -0.00346 -0.00422 1.85702 A59 1.89754 0.00339 0.00000 0.07443 0.07361 1.97115 A60 1.93169 -0.00216 0.00000 -0.02071 -0.02022 1.91147 A61 1.93217 -0.00147 0.00000 0.00533 0.00550 1.93767 A62 1.91819 -0.00006 0.00000 -0.01151 -0.01184 1.90634 A63 1.92218 -0.00027 0.00000 -0.04182 -0.04247 1.87971 A64 1.81831 -0.00268 0.00000 -0.14522 -0.14380 1.67451 D1 -0.04458 0.00024 0.00000 0.00393 0.00415 -0.04043 D2 2.85865 0.00007 0.00000 0.01541 0.01563 2.87428 D3 -2.92110 0.00061 0.00000 0.01254 0.01305 -2.90805 D4 -0.01787 0.00044 0.00000 0.02402 0.02453 0.00667 D5 0.10719 -0.00010 0.00000 -0.00112 -0.00133 0.10585 D6 2.78897 -0.00062 0.00000 -0.01295 -0.01275 2.77622 D7 -1.80405 -0.00018 0.00000 -0.00347 -0.00331 -1.80736 D8 -1.84247 0.00040 0.00000 -0.00859 -0.00833 -1.85080 D9 2.98346 -0.00064 0.00000 -0.01103 -0.01157 2.97189 D10 -0.61794 -0.00117 0.00000 -0.02286 -0.02299 -0.64094 D11 1.07223 -0.00073 0.00000 -0.01338 -0.01355 1.05868 D12 1.03381 -0.00014 0.00000 -0.01850 -0.01857 1.01524 D13 0.61200 0.00009 0.00000 -0.02277 -0.02197 0.59003 D14 -2.94936 0.00048 0.00000 -0.01529 -0.01556 -2.96492 D15 -0.97633 0.00017 0.00000 -0.01183 -0.01227 -0.98860 D16 -0.82358 0.00092 0.00000 -0.01689 -0.01713 -0.84071 D17 -1.63935 -0.00006 0.00000 0.02888 0.02999 -1.60935 D18 -2.76924 -0.00002 0.00000 -0.01083 -0.01007 -2.77931 D19 -0.04741 0.00037 0.00000 -0.00335 -0.00366 -0.05107 D20 1.92562 0.00006 0.00000 0.00010 -0.00037 1.92525 D21 2.07837 0.00081 0.00000 -0.00496 -0.00524 2.07314 D22 1.26260 -0.00017 0.00000 0.04082 0.04189 1.30449 D23 -1.00607 -0.00053 0.00000 0.01767 0.01751 -0.98857 D24 1.20626 -0.00173 0.00000 0.01492 0.01487 1.22113 D25 0.77048 -0.00014 0.00000 0.01818 0.01830 0.78877 D26 -1.51604 0.00069 0.00000 0.01923 0.01980 -1.49623 D27 1.45383 -0.00140 0.00000 -0.04320 -0.04232 1.41151 D28 -0.83269 -0.00057 0.00000 -0.04216 -0.04081 -0.87350 D29 -2.96819 -0.00080 0.00000 0.10498 0.10542 -2.86278 D30 1.46298 0.00254 0.00000 0.19424 0.18878 1.65177 D31 -0.83964 0.00081 0.00000 0.10376 0.10263 -0.73701 D32 0.97628 -0.00178 0.00000 0.05340 0.05319 1.02947 D33 0.80714 -0.00048 0.00000 0.07460 0.07424 0.88137 D34 0.11936 0.00010 0.00000 -0.01689 -0.01680 0.10256 D35 -0.32993 0.00017 0.00000 -0.01093 -0.00992 -0.33985 D36 0.21689 -0.00016 0.00000 -0.03428 -0.03480 0.18209 D37 -1.54794 -0.00018 0.00000 -0.02428 -0.02447 -1.57241 D38 2.14851 -0.00038 0.00000 -0.03409 -0.03516 2.11336 D39 0.14288 -0.00039 0.00000 -0.03524 -0.03488 0.10800 D40 -0.30642 -0.00032 0.00000 -0.02928 -0.02800 -0.33441 D41 0.24041 -0.00065 0.00000 -0.05262 -0.05287 0.18753 D42 -1.52442 -0.00066 0.00000 -0.04263 -0.04255 -1.56697 D43 2.17203 -0.00086 0.00000 -0.05244 -0.05323 2.11880 D44 0.53534 0.00026 0.00000 -0.01114 -0.01113 0.52422 D45 0.08605 0.00033 0.00000 -0.00518 -0.00425 0.08180 D46 0.63287 0.00000 0.00000 -0.02852 -0.02912 0.60375 D47 -1.13196 -0.00001 0.00000 -0.01853 -0.01880 -1.15076 D48 2.56449 -0.00021 0.00000 -0.02834 -0.02948 2.53501 D49 1.83219 0.00005 0.00000 -0.00486 -0.00477 1.82743 D50 1.38290 0.00012 0.00000 0.00110 0.00212 1.38501 D51 1.92972 -0.00021 0.00000 -0.02225 -0.02276 1.90696 D52 0.16489 -0.00022 0.00000 -0.01225 -0.01244 0.15245 D53 -2.42184 -0.00042 0.00000 -0.02206 -0.02312 -2.44496 D54 -1.89627 0.00053 0.00000 -0.00285 -0.00261 -1.89888 D55 -2.34557 0.00060 0.00000 0.00311 0.00427 -2.34130 D56 -1.79875 0.00027 0.00000 -0.02023 -0.02061 -1.81935 D57 2.71961 0.00026 0.00000 -0.01024 -0.01028 2.70933 D58 0.13288 0.00006 0.00000 -0.02005 -0.02097 0.11191 D59 2.75842 -0.00012 0.00000 0.00555 0.00566 2.76408 D60 2.40821 0.00003 0.00000 0.01208 0.01235 2.42056 D61 2.66833 0.00013 0.00000 -0.00762 -0.00758 2.66075 D62 -1.38933 -0.00063 0.00000 -0.01427 -0.01457 -1.40390 D63 1.18174 -0.00011 0.00000 -0.00797 -0.00809 1.17366 D64 1.13640 -0.00078 0.00000 0.02837 0.02895 1.16535 D65 1.39639 -0.00167 0.00000 -0.00237 -0.00327 1.39312 D66 1.36779 0.00075 0.00000 0.04528 0.04614 1.41394 D67 -0.92007 -0.00051 0.00000 0.02566 0.02620 -0.89387 D68 2.73292 0.00021 0.00000 0.02205 0.02205 2.75497 D69 3.12098 -0.00024 0.00000 0.01461 0.01461 3.13560 D70 -1.08654 -0.00035 0.00000 0.01296 0.01296 -1.07358 D71 1.02634 0.00014 0.00000 0.01578 0.01578 1.04212 D72 -2.26181 -0.00011 0.00000 0.04739 0.04825 -2.21356 D73 -0.17787 0.00029 0.00000 0.09152 0.09438 -0.08350 D74 1.93551 0.00080 0.00000 0.07488 0.07572 2.01123 D75 -0.62477 0.00098 0.00000 -0.06381 -0.06492 -0.68969 D76 1.41429 0.00289 0.00000 -0.02067 -0.01989 1.39440 D77 -2.74398 0.00165 0.00000 -0.05969 -0.05857 -2.80254 Item Value Threshold Converged? Maximum Force 0.006561 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.193299 0.001800 NO RMS Displacement 0.039168 0.001200 NO Predicted change in Energy=-2.499817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243048 1.545598 0.078464 2 1 0 -2.252310 1.632485 -0.273794 3 6 0 -0.511117 0.409226 -0.265223 4 1 0 -0.998913 -0.356466 -0.839972 5 6 0 -0.604002 2.662005 0.565933 6 1 0 -1.146304 3.579976 0.680386 7 1 0 0.241076 2.555074 1.213870 8 6 0 0.851042 0.359691 -0.125121 9 1 0 1.327714 0.880539 0.682367 10 1 0 1.409042 -0.456405 -0.543328 11 6 0 0.688493 3.185055 -1.037281 12 6 0 1.521553 2.144992 -1.377008 13 1 0 1.078732 3.957683 -0.403040 14 1 0 2.469643 2.071827 -0.886948 15 8 0 -0.277562 3.628431 -1.967582 16 8 0 1.581069 1.554509 -2.638755 17 6 0 0.268796 4.510229 -2.980560 18 1 0 -0.551530 4.775262 -3.629731 19 1 0 0.675309 5.407951 -2.528053 20 1 0 1.045614 4.008789 -3.539505 21 6 0 0.360512 1.103244 -3.276917 22 1 0 0.522691 0.069860 -3.549480 23 1 0 -0.504420 1.204592 -2.646121 24 1 0 0.185064 1.682692 -4.169605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072494 0.000000 3 C 1.394699 2.127954 0.000000 4 H 2.126259 2.418158 1.074508 0.000000 5 C 1.375635 2.117067 2.403011 3.353162 0.000000 6 H 2.123761 2.434426 3.369168 4.222415 1.072315 7 H 2.123868 3.046521 2.712596 3.772653 1.070240 8 C 2.415168 3.357514 1.370240 2.108607 2.809869 9 H 2.723200 3.781036 2.121641 3.043171 2.630343 10 H 3.380566 4.223933 2.124540 2.428216 3.873924 11 C 2.768313 3.411995 3.120956 3.927931 2.124717 12 C 3.181304 3.965071 2.894943 3.591441 2.925801 13 H 3.382405 4.064369 3.890779 4.808264 2.334371 14 H 3.872082 4.781822 3.469253 4.234348 3.450576 15 O 3.075168 3.279078 3.649090 4.203720 2.731161 16 O 3.919055 4.504876 3.364902 3.680184 4.033746 17 C 4.520214 4.686573 4.979914 5.465704 4.093326 18 H 4.965846 4.902246 5.512152 5.858117 4.698106 19 H 5.039027 5.282688 5.613845 6.235475 4.330082 20 H 4.939128 5.214211 5.108933 5.524765 4.624899 21 C 3.745086 4.015680 3.211184 3.149205 4.257644 22 H 4.296233 4.568648 3.459809 3.136633 4.992523 23 H 2.843452 2.977607 2.510244 2.437950 3.528635 24 H 4.483792 4.595721 4.165403 4.080003 4.899694 6 7 8 9 10 6 H 0.000000 7 H 1.805505 0.000000 8 C 3.874076 2.642852 0.000000 9 H 3.661656 2.065756 1.072630 0.000000 10 H 4.931494 3.677077 1.073440 1.815588 0.000000 11 C 2.544174 2.380071 2.973406 2.945604 3.744785 12 C 3.661899 2.918979 2.281251 2.424343 2.734034 13 H 2.503450 2.298560 3.615886 3.272448 4.428652 14 H 4.219730 3.100561 2.476219 2.277262 2.763134 15 O 2.787255 3.397457 3.918299 4.141262 4.643169 16 O 4.749502 4.199932 2.877305 3.398275 2.909326 17 C 4.033659 4.627812 5.071440 5.264312 5.648691 18 H 4.512158 5.386829 5.809196 6.106931 6.382794 19 H 4.117505 4.725406 5.593737 5.588371 6.234434 20 H 4.774502 5.035390 5.001179 5.262103 5.389538 21 C 4.905604 4.721149 3.275257 4.081789 3.317292 22 H 5.744408 5.380066 3.452253 4.383354 3.177975 23 H 4.137646 4.156814 2.984388 3.813208 3.292717 24 H 5.375373 5.453988 4.307169 5.048834 4.384488 11 12 13 14 15 11 C 0.000000 12 C 1.375186 0.000000 13 H 1.073081 2.104888 0.000000 14 H 2.105795 1.069760 2.392750 0.000000 15 O 1.412552 2.405449 2.096600 3.337352 0.000000 16 O 2.453587 1.394352 3.320543 2.031258 2.864635 17 C 2.389260 3.120116 2.757701 3.895220 1.449896 18 H 3.284389 4.036181 3.706444 4.894783 2.037896 19 H 2.676535 3.562013 2.604172 4.128266 2.094942 20 H 2.658421 2.894245 3.137057 3.579908 2.089596 21 C 3.075302 2.458233 4.113738 3.331447 2.915145 22 H 4.005381 3.165997 5.032340 3.858442 3.975706 23 H 2.816672 2.568962 3.888097 3.562561 2.527227 24 H 3.510269 3.130259 4.490127 4.018278 2.974699 16 17 18 19 20 16 O 0.000000 17 C 3.251949 0.000000 18 H 3.987889 1.079167 0.000000 19 H 3.960009 1.084399 1.766104 0.000000 20 H 2.668624 1.080421 1.773835 1.765734 0.000000 21 C 1.449362 3.421080 3.800002 4.380685 2.996750 22 H 2.038080 4.483861 4.827132 5.437079 3.973501 23 H 2.114654 3.411297 3.703970 4.367371 3.326299 24 H 2.075755 3.068518 3.224597 4.100316 2.558965 21 22 23 24 21 C 0.000000 22 H 1.080960 0.000000 23 H 1.075307 1.777254 0.000000 24 H 1.078625 1.760617 1.739244 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.721137 1.059615 0.860506 2 1 0 1.585246 1.370410 1.877946 3 6 0 2.116768 -0.254236 0.610587 4 1 0 2.307819 -0.897240 1.449998 5 6 0 1.204163 1.833717 -0.152349 6 1 0 0.759265 2.782498 0.075115 7 1 0 1.593751 1.746132 -1.145306 8 6 0 2.014318 -0.812927 -0.636380 9 1 0 2.157408 -0.207462 -1.510149 10 1 0 2.170145 -1.866274 -0.772220 11 6 0 -0.521444 0.736992 -0.730186 12 6 0 -0.205658 -0.551631 -1.091938 13 1 0 -0.657679 1.461131 -1.510292 14 1 0 0.030208 -0.748966 -2.116541 15 8 0 -1.319742 0.957238 0.414155 16 8 0 -0.719828 -1.696102 -0.483633 17 6 0 -2.736064 0.771317 0.165830 18 1 0 -3.237763 0.958429 1.102787 19 1 0 -3.089826 1.474949 -0.579606 20 1 0 -2.931759 -0.235927 -0.172504 21 6 0 -0.659753 -1.829583 0.958318 22 1 0 -0.184051 -2.779628 1.157307 23 1 0 -0.126732 -1.024646 1.431868 24 1 0 -1.660278 -1.842080 1.361090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7048513 1.1935770 0.9036650 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.5747319335 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.080478942 A.U. after 13 cycles Convg = 0.4886D-08 -V/T = 2.0025 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 0.000751639 0.001658916 0.000404649 2 1 -0.000491562 0.000110564 0.000343058 3 6 0.000799345 -0.000692850 -0.000112459 4 1 -0.000333880 0.000070604 0.000069173 5 6 -0.002380719 -0.004181345 -0.002151454 6 1 -0.000640293 0.000645976 -0.000434334 7 1 0.001000259 0.000036308 0.001505767 8 6 -0.000429678 0.003924315 0.002492572 9 1 0.000585172 -0.001721503 -0.000570878 10 1 0.000469026 0.000266635 0.000447598 11 6 0.000252131 0.003177146 0.000333871 12 6 0.003814256 -0.004344121 0.001954027 13 1 0.001577893 -0.000202706 0.000639128 14 1 -0.000101789 0.000630646 -0.000677333 15 8 -0.000805843 -0.001719075 -0.001183489 16 8 -0.007435894 0.003735458 0.001114163 17 6 -0.000054721 -0.000096086 0.000477420 18 1 0.000064875 -0.000212466 -0.000185113 19 1 -0.000003889 0.000019292 -0.000087841 20 1 0.000183813 0.000019633 -0.000309567 21 6 -0.000499232 -0.001401990 -0.004306613 22 1 -0.002932103 -0.000112748 0.000561185 23 1 0.003839841 -0.000866117 0.001525754 24 1 0.002771352 0.001255513 -0.001849283 ------------------------------------------------------------------- Cartesian Forces: Max 0.007435894 RMS 0.001865422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004330118 RMS 0.000935820 Search for a saddle point. Step number 45 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04481 -0.00583 0.00138 0.00599 0.00726 Eigenvalues --- 0.00973 0.01154 0.01381 0.01645 0.01724 Eigenvalues --- 0.01834 0.02142 0.02341 0.02393 0.02532 Eigenvalues --- 0.02995 0.03780 0.04090 0.04766 0.05437 Eigenvalues --- 0.05578 0.06016 0.06714 0.07147 0.07449 Eigenvalues --- 0.08275 0.09234 0.09577 0.10120 0.10686 Eigenvalues --- 0.11195 0.11458 0.11877 0.12956 0.13726 Eigenvalues --- 0.14203 0.14569 0.15860 0.16581 0.16931 Eigenvalues --- 0.21386 0.22188 0.26770 0.27413 0.29394 Eigenvalues --- 0.29805 0.30067 0.31048 0.31757 0.33149 Eigenvalues --- 0.33594 0.35050 0.37699 0.37780 0.39398 Eigenvalues --- 0.39661 0.39987 0.40310 0.40461 0.41174 Eigenvalues --- 0.42728 0.43810 0.46226 0.50436 0.79999 Eigenvalues --- 2.36213 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.41535 -0.34824 -0.30780 -0.30155 -0.24972 D6 R15 R17 D10 D57 1 -0.21419 -0.18000 -0.16339 -0.15195 -0.14594 RFO step: Lambda0=3.724901160D-06 Lambda=-6.93332025D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.05054787 RMS(Int)= 0.00361145 Iteration 2 RMS(Cart)= 0.00388591 RMS(Int)= 0.00119203 Iteration 3 RMS(Cart)= 0.00002016 RMS(Int)= 0.00119191 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00119191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02672 0.00036 0.00000 0.00089 0.00089 2.02761 R2 2.63560 -0.00038 0.00000 -0.00081 -0.00036 2.63524 R3 2.59957 -0.00257 0.00000 -0.01379 -0.01372 2.58586 R4 2.03052 0.00006 0.00000 -0.00027 -0.00027 2.03025 R5 2.58938 -0.00013 0.00000 0.00367 0.00406 2.59344 R6 2.02638 0.00073 0.00000 0.00155 0.00177 2.02815 R7 2.02246 0.00136 0.00000 0.00351 0.00361 2.02607 R8 4.01513 0.00003 0.00000 0.02455 0.02409 4.03922 R9 4.41132 0.00067 0.00000 0.04971 0.04960 4.46092 R10 4.80779 0.00012 0.00000 0.00798 0.00786 4.81565 R11 4.49768 0.00046 0.00000 0.02447 0.02431 4.52199 R12 2.02698 -0.00104 0.00000 0.00138 0.00164 2.02862 R13 2.02851 0.00017 0.00000 -0.00296 -0.00353 2.02498 R14 4.31094 -0.00084 0.00000 -0.00224 -0.00179 4.30915 R15 4.67938 -0.00048 0.00000 -0.01007 -0.00982 4.66956 R16 5.63968 0.00184 0.00000 0.20365 0.20242 5.84210 R17 4.58134 0.00000 0.00000 0.04077 0.04096 4.62231 R18 5.16658 -0.00028 0.00000 0.00842 0.00997 5.17654 R19 2.59872 -0.00007 0.00000 0.01139 0.01091 2.60963 R20 2.02783 0.00041 0.00000 0.00491 0.00513 2.03296 R21 2.66934 0.00065 0.00000 -0.00255 -0.00255 2.66678 R22 2.02155 0.00006 0.00000 0.00464 0.00505 2.02661 R23 2.63494 -0.00063 0.00000 -0.01003 -0.01103 2.62391 R24 2.73991 -0.00002 0.00000 0.00326 0.00326 2.74317 R25 2.73890 -0.00133 0.00000 0.00901 0.00824 2.74714 R26 2.03933 0.00001 0.00000 0.00004 0.00004 2.03937 R27 2.04922 -0.00002 0.00000 -0.00056 -0.00056 2.04866 R28 2.04170 0.00028 0.00000 0.00277 0.00277 2.04447 R29 2.04272 -0.00047 0.00000 -0.00123 -0.00123 2.04148 R30 2.03203 -0.00079 0.00000 -0.01402 -0.01348 2.01856 R31 2.03831 0.00175 0.00000 0.00522 0.00522 2.04352 A1 2.07023 0.00023 0.00000 0.00645 0.00644 2.07666 A2 2.08036 -0.00009 0.00000 0.00945 0.00950 2.08986 A3 2.09991 -0.00017 0.00000 -0.01400 -0.01402 2.08589 A4 2.06483 -0.00067 0.00000 -0.00599 -0.00607 2.05876 A5 2.12464 0.00064 0.00000 0.00914 0.00943 2.13407 A6 2.07171 0.00002 0.00000 -0.00393 -0.00412 2.06759 A7 2.09166 -0.00006 0.00000 -0.00207 -0.00176 2.08990 A8 2.09470 0.00046 0.00000 0.00271 0.00275 2.09745 A9 1.78748 0.00022 0.00000 0.00540 0.00502 1.79250 A10 2.26299 0.00025 0.00000 -0.00018 -0.00079 2.26220 A11 2.00451 -0.00037 0.00000 0.00084 0.00052 2.00503 A12 1.50445 -0.00009 0.00000 0.00798 0.00807 1.51253 A13 1.30525 -0.00038 0.00000 -0.01127 -0.01100 1.29425 A14 2.09577 0.00078 0.00000 0.00104 0.00102 2.09679 A15 2.09949 -0.00006 0.00000 -0.00864 -0.00880 2.09069 A16 1.78011 -0.00021 0.00000 -0.00597 -0.00687 1.77324 A17 2.20601 -0.00009 0.00000 0.00290 0.00155 2.20756 A18 0.99069 0.00069 0.00000 -0.00081 0.00281 0.99351 A19 2.01690 -0.00096 0.00000 -0.00089 -0.00093 2.01597 A20 1.16514 0.00033 0.00000 0.03368 0.03390 1.19904 A21 2.34660 0.00029 0.00000 -0.05809 -0.05803 2.28856 A22 1.63686 0.00008 0.00000 -0.00942 -0.00857 1.62829 A23 1.69333 0.00007 0.00000 0.06318 0.06183 1.75516 A24 0.98648 -0.00098 0.00000 -0.05811 -0.05843 0.92806 A25 1.41137 -0.00097 0.00000 -0.05311 -0.05353 1.35783 A26 1.94844 0.00015 0.00000 0.00691 0.00651 1.95494 A27 1.72965 0.00020 0.00000 -0.01466 -0.01448 1.71517 A28 0.74800 0.00027 0.00000 -0.00124 -0.00124 0.74676 A29 2.37613 0.00032 0.00000 0.00744 0.00668 2.38281 A30 1.31963 0.00026 0.00000 0.02626 0.02640 1.34603 A31 1.47334 0.00062 0.00000 -0.02243 -0.02226 1.45108 A32 1.71868 0.00018 0.00000 0.02136 0.02118 1.73986 A33 1.26601 -0.00018 0.00000 0.00005 0.00031 1.26632 A34 2.18638 0.00060 0.00000 -0.01896 -0.01890 2.16748 A35 2.06038 -0.00028 0.00000 -0.00557 -0.00556 2.05483 A36 2.08173 -0.00160 0.00000 -0.00527 -0.00522 2.07650 A37 1.99542 0.00180 0.00000 0.00874 0.00874 2.00415 A38 1.85278 -0.00021 0.00000 -0.01146 -0.01156 1.84122 A39 1.74946 0.00099 0.00000 0.02728 0.02739 1.77685 A40 0.70967 -0.00036 0.00000 -0.00318 -0.00344 0.70624 A41 1.70740 0.00047 0.00000 -0.02498 -0.02483 1.68257 A42 1.20901 0.00009 0.00000 0.01100 0.01119 1.22020 A43 2.15461 0.00095 0.00000 0.03564 0.03518 2.18980 A44 2.23872 -0.00022 0.00000 -0.01077 -0.01152 2.22720 A45 1.40170 0.00001 0.00000 -0.01851 -0.01843 1.38327 A46 1.44521 0.00134 0.00000 0.03972 0.04023 1.48544 A47 2.06626 0.00079 0.00000 0.00705 0.00751 2.07376 A48 2.17692 -0.00231 0.00000 -0.02024 -0.02039 2.15653 A49 1.92596 0.00132 0.00000 0.00992 0.00971 1.93567 A50 1.97503 -0.00010 0.00000 -0.00887 -0.00887 1.96616 A51 2.08787 0.00333 0.00000 0.03378 0.03094 2.11882 A52 1.85792 -0.00007 0.00000 0.00027 0.00027 1.85819 A53 1.93179 0.00015 0.00000 -0.00071 -0.00071 1.93108 A54 1.92849 0.00025 0.00000 0.00279 0.00279 1.93127 A55 1.90993 0.00006 0.00000 0.00116 0.00116 1.91108 A56 1.92764 -0.00029 0.00000 -0.00278 -0.00278 1.92486 A57 1.90770 -0.00010 0.00000 -0.00072 -0.00072 1.90698 A58 1.85702 0.00339 0.00000 0.03248 0.02733 1.88435 A59 1.97115 -0.00433 0.00000 -0.08778 -0.08819 1.88296 A60 1.91147 -0.00130 0.00000 -0.00572 -0.00113 1.91034 A61 1.93767 -0.00172 0.00000 -0.02048 -0.02114 1.91653 A62 1.90634 -0.00006 0.00000 0.01451 0.01418 1.92053 A63 1.87971 0.00400 0.00000 0.06797 0.06795 1.94767 A64 1.67451 0.00293 0.00000 -0.01643 -0.02038 1.65412 D1 -0.04043 -0.00008 0.00000 0.00427 0.00409 -0.03635 D2 2.87428 -0.00013 0.00000 -0.00032 -0.00033 2.87395 D3 -2.90805 0.00005 0.00000 -0.00507 -0.00535 -2.91340 D4 0.00667 0.00000 0.00000 -0.00965 -0.00977 -0.00310 D5 0.10585 -0.00025 0.00000 -0.01578 -0.01584 0.09001 D6 2.77622 -0.00029 0.00000 -0.01203 -0.01207 2.76415 D7 -1.80736 -0.00014 0.00000 -0.00730 -0.00740 -1.81475 D8 -1.85080 -0.00027 0.00000 -0.02614 -0.02613 -1.87692 D9 2.97189 -0.00033 0.00000 -0.00688 -0.00684 2.96505 D10 -0.64094 -0.00037 0.00000 -0.00314 -0.00307 -0.64400 D11 1.05868 -0.00022 0.00000 0.00160 0.00160 1.06028 D12 1.01524 -0.00035 0.00000 -0.01724 -0.01712 0.99811 D13 0.59003 0.00073 0.00000 0.00738 0.00709 0.59712 D14 -2.96492 -0.00014 0.00000 -0.01638 -0.01650 -2.98142 D15 -0.98860 -0.00001 0.00000 -0.01558 -0.01522 -1.00383 D16 -0.84071 -0.00018 0.00000 -0.03958 -0.03975 -0.88046 D17 -1.60935 0.00052 0.00000 0.07881 0.07770 -1.53165 D18 -2.77931 0.00059 0.00000 0.00253 0.00242 -2.77689 D19 -0.05107 -0.00028 0.00000 -0.02123 -0.02117 -0.07224 D20 1.92525 -0.00016 0.00000 -0.02043 -0.01989 1.90535 D21 2.07314 -0.00033 0.00000 -0.04443 -0.04442 2.02872 D22 1.30449 0.00038 0.00000 0.07396 0.07303 1.37752 D23 -0.98857 0.00003 0.00000 0.03333 0.03365 -0.95492 D24 1.22113 -0.00167 0.00000 0.02152 0.02181 1.24294 D25 0.78877 -0.00050 0.00000 0.04334 0.04311 0.83188 D26 -1.49623 0.00173 0.00000 0.05752 0.05760 -1.43863 D27 1.41151 -0.00024 0.00000 -0.02423 -0.02428 1.38724 D28 -0.87350 0.00199 0.00000 -0.01005 -0.00978 -0.88327 D29 -2.86278 0.00084 0.00000 0.19885 0.20085 -2.66193 D30 1.65177 -0.00078 0.00000 0.17061 0.16995 1.82172 D31 -0.73701 0.00054 0.00000 0.14459 0.14839 -0.58862 D32 1.02947 0.00079 0.00000 0.11274 0.11430 1.14378 D33 0.88137 0.00049 0.00000 0.11904 0.12029 1.00166 D34 0.10256 -0.00028 0.00000 -0.05110 -0.05117 0.05139 D35 -0.33985 -0.00028 0.00000 -0.04158 -0.04151 -0.38137 D36 0.18209 -0.00002 0.00000 -0.06868 -0.06842 0.11367 D37 -1.57241 -0.00059 0.00000 -0.04068 -0.04057 -1.61298 D38 2.11336 -0.00060 0.00000 -0.03694 -0.03703 2.07633 D39 0.10800 -0.00033 0.00000 -0.07329 -0.07359 0.03442 D40 -0.33441 -0.00033 0.00000 -0.06377 -0.06393 -0.39834 D41 0.18753 -0.00007 0.00000 -0.09087 -0.09084 0.09669 D42 -1.56697 -0.00064 0.00000 -0.06287 -0.06299 -1.62996 D43 2.11880 -0.00065 0.00000 -0.05913 -0.05944 2.05935 D44 0.52422 0.00010 0.00000 -0.04331 -0.04347 0.48075 D45 0.08180 0.00010 0.00000 -0.03379 -0.03382 0.04799 D46 0.60375 0.00036 0.00000 -0.06089 -0.06073 0.54302 D47 -1.15076 -0.00021 0.00000 -0.03289 -0.03287 -1.18363 D48 2.53501 -0.00022 0.00000 -0.02915 -0.02933 2.50568 D49 1.82743 -0.00001 0.00000 -0.03237 -0.03256 1.79487 D50 1.38501 -0.00001 0.00000 -0.02284 -0.02290 1.36211 D51 1.90696 0.00025 0.00000 -0.04994 -0.04981 1.85715 D52 0.15245 -0.00033 0.00000 -0.02195 -0.02196 0.13050 D53 -2.44496 -0.00033 0.00000 -0.01821 -0.01841 -2.46338 D54 -1.89888 0.00044 0.00000 -0.03331 -0.03337 -1.93225 D55 -2.34130 0.00044 0.00000 -0.02379 -0.02371 -2.36501 D56 -1.81935 0.00070 0.00000 -0.05089 -0.05062 -1.86998 D57 2.70933 0.00013 0.00000 -0.02289 -0.02277 2.68656 D58 0.11191 0.00012 0.00000 -0.01916 -0.01923 0.09268 D59 2.76408 0.00035 0.00000 -0.01395 -0.01391 2.75017 D60 2.42056 -0.00018 0.00000 -0.00840 -0.00832 2.41224 D61 2.66075 0.00089 0.00000 -0.02586 -0.02580 2.63494 D62 -1.40390 -0.00016 0.00000 -0.01904 -0.01918 -1.42308 D63 1.17366 -0.00033 0.00000 -0.02433 -0.02437 1.14929 D64 1.16535 0.00005 0.00000 0.01791 0.01689 1.18224 D65 1.39312 -0.00031 0.00000 -0.00363 -0.00532 1.38780 D66 1.41394 0.00054 0.00000 0.03024 0.02874 1.44268 D67 -0.89387 0.00079 0.00000 0.02089 0.02035 -0.87352 D68 2.75497 0.00081 0.00000 0.02425 0.02336 2.77833 D69 3.13560 -0.00028 0.00000 0.01728 0.01728 -3.13031 D70 -1.07358 -0.00017 0.00000 0.01844 0.01844 -1.05514 D71 1.04212 -0.00003 0.00000 0.01892 0.01892 1.06103 D72 -2.21356 0.00222 0.00000 0.18071 0.18273 -2.03083 D73 -0.08350 -0.00026 0.00000 0.12365 0.12297 0.03947 D74 2.01123 0.00108 0.00000 0.14844 0.15070 2.16193 D75 -0.68969 0.00062 0.00000 -0.08698 -0.07999 -0.76968 D76 1.39440 0.00081 0.00000 -0.11942 -0.11447 1.27993 D77 -2.80254 0.00221 0.00000 -0.07137 -0.06629 -2.86883 Item Value Threshold Converged? Maximum Force 0.004330 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.311868 0.001800 NO RMS Displacement 0.051084 0.001200 NO Predicted change in Energy=-3.290497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245761 1.520189 0.063039 2 1 0 -2.252466 1.580325 -0.303271 3 6 0 -0.479408 0.397446 -0.248100 4 1 0 -0.942415 -0.385925 -0.819250 5 6 0 -0.630995 2.643173 0.546175 6 1 0 -1.185381 3.558028 0.633176 7 1 0 0.203000 2.555855 1.214256 8 6 0 0.883731 0.374105 -0.090737 9 1 0 1.342305 0.912029 0.717191 10 1 0 1.450192 -0.449379 -0.477088 11 6 0 0.694149 3.174778 -1.044469 12 6 0 1.526074 2.130090 -1.395999 13 1 0 1.095787 3.941340 -0.405402 14 1 0 2.488493 2.055921 -0.928706 15 8 0 -0.270963 3.621960 -1.971873 16 8 0 1.542894 1.553884 -2.659201 17 6 0 0.282958 4.526542 -2.962889 18 1 0 -0.534462 4.812451 -3.606882 19 1 0 0.694432 5.409373 -2.486886 20 1 0 1.058304 4.036024 -3.536218 21 6 0 0.317431 1.121485 -3.310803 22 1 0 0.369032 0.050216 -3.440353 23 1 0 -0.500156 1.369625 -2.669728 24 1 0 0.230367 1.607308 -4.272983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072964 0.000000 3 C 1.394509 2.132130 0.000000 4 H 2.122198 2.418390 1.074364 0.000000 5 C 1.368376 2.116689 2.386868 3.337185 0.000000 6 H 2.116953 2.434525 3.356236 4.209910 1.073253 7 H 2.120570 3.046943 2.694976 3.755155 1.072150 8 C 2.423199 3.366878 1.372391 2.107886 2.801557 9 H 2.737857 3.796095 2.124905 3.043892 2.630593 10 H 3.382174 4.226060 2.119647 2.417781 3.865525 11 C 2.779837 3.431355 3.118496 3.925261 2.137466 12 C 3.191213 3.971606 2.888197 3.571611 2.947581 13 H 3.400625 4.098245 3.881387 4.801120 2.360616 14 H 3.900670 4.805627 3.467305 4.212567 3.500192 15 O 3.083592 3.298312 3.662285 4.224042 2.725474 16 O 3.897220 4.467199 3.352680 3.650348 4.023280 17 C 4.531157 4.709792 5.000072 5.498096 4.086064 18 H 4.981291 4.930723 5.547677 5.912735 4.686467 19 H 5.039070 5.302263 5.613330 6.248661 4.313708 20 H 4.959112 5.238664 5.139604 5.562232 4.632461 21 C 3.739699 3.982481 3.246435 3.172907 4.253390 22 H 4.128212 4.365177 3.321280 2.963156 4.859618 23 H 2.836656 2.952136 2.609569 2.588788 3.461369 24 H 4.581226 4.682286 4.262304 4.156522 5.003923 6 7 8 9 10 6 H 0.000000 7 H 1.808206 0.000000 8 C 3.865571 2.631812 0.000000 9 H 3.660269 2.060886 1.073499 0.000000 10 H 4.923235 3.667092 1.071574 1.814214 0.000000 11 C 2.548335 2.392934 2.964679 2.939998 3.745402 12 C 3.675397 2.957233 2.280306 2.446019 2.739309 13 H 2.535606 2.310828 3.587359 3.240016 4.405582 14 H 4.265344 3.172649 2.471024 2.308941 2.749283 15 O 2.761617 3.393028 3.926902 4.144566 4.666108 16 O 4.722270 4.219352 2.902306 3.442707 2.963658 17 C 4.003214 4.619366 5.084577 5.265920 5.683435 18 H 4.469381 5.373960 5.837248 6.118264 6.435940 19 H 4.086070 4.699205 5.579542 5.559851 6.239827 20 H 4.758829 5.048708 5.031050 5.285025 5.443408 21 C 4.873414 4.748334 3.353819 4.161607 3.432303 22 H 5.595943 5.288779 3.404372 4.356048 3.193657 23 H 4.020923 4.121517 3.091505 3.882689 3.452579 24 H 5.466265 5.568688 4.408952 5.159618 4.486285 11 12 13 14 15 11 C 0.000000 12 C 1.380958 0.000000 13 H 1.075796 2.108804 0.000000 14 H 2.117762 1.072434 2.401725 0.000000 15 O 1.411202 2.405546 2.103293 3.339952 0.000000 16 O 2.440292 1.388516 3.313527 2.034898 2.835391 17 C 2.382578 3.121453 2.746615 3.886677 1.451623 18 H 3.279850 4.040900 3.696758 4.889718 2.039597 19 H 2.659695 3.554625 2.578524 4.110015 2.095727 20 H 2.661422 2.903779 3.132472 3.572866 2.094177 21 C 3.081266 2.478826 4.122957 3.355752 2.896778 22 H 3.950803 3.137516 4.987980 3.850109 3.914509 23 H 2.706734 2.511235 3.779937 3.526214 2.369081 24 H 3.618751 3.198312 4.599439 4.060121 3.099237 16 17 18 19 20 16 O 0.000000 17 C 3.242895 0.000000 18 H 3.978916 1.079187 0.000000 19 H 3.951503 1.084104 1.766603 0.000000 20 H 2.676753 1.081885 1.773340 1.766235 0.000000 21 C 1.453724 3.422959 3.799555 4.382574 3.015666 22 H 2.061351 4.502541 4.850043 5.453031 4.046103 23 H 2.051369 3.265782 3.568261 4.216638 3.207691 24 H 2.080836 3.200163 3.361785 4.226251 2.669638 21 22 23 24 21 C 0.000000 22 H 1.080307 0.000000 23 H 1.068176 1.757894 0.000000 24 H 1.081385 1.771168 1.777803 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.721058 1.038069 0.885027 2 1 0 1.587059 1.314976 1.912947 3 6 0 2.130226 -0.260351 0.582799 4 1 0 2.329723 -0.928668 1.399996 5 6 0 1.202961 1.829014 -0.104132 6 1 0 0.738539 2.762818 0.149235 7 1 0 1.600474 1.778098 -1.098564 8 6 0 2.029816 -0.784740 -0.681475 9 1 0 2.166909 -0.153823 -1.539117 10 1 0 2.215943 -1.827824 -0.841485 11 6 0 -0.518780 0.729003 -0.732100 12 6 0 -0.202428 -0.565988 -1.092609 13 1 0 -0.647947 1.450518 -1.519544 14 1 0 0.020827 -0.776648 -2.120176 15 8 0 -1.323783 0.944299 0.406807 16 8 0 -0.719437 -1.687520 -0.457909 17 6 0 -2.739319 0.780432 0.130014 18 1 0 -3.256913 0.977071 1.056337 19 1 0 -3.065680 1.487685 -0.624017 20 1 0 -2.947749 -0.225277 -0.209962 21 6 0 -0.687299 -1.821002 0.989318 22 1 0 -0.062943 -2.668559 1.231987 23 1 0 -0.259052 -0.928947 1.391612 24 1 0 -1.690834 -1.982268 1.358513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7145212 1.1831929 0.9036672 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.3893803399 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.080840290 A.U. after 12 cycles Convg = 0.7165D-08 -V/T = 2.0025 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 0.001591683 -0.003493458 -0.001161195 2 1 0.000217777 0.000067669 0.000111835 3 6 0.000784104 -0.003313835 -0.002279892 4 1 -0.000046058 -0.000497415 -0.000203314 5 6 0.000064614 0.004783761 0.000979730 6 1 0.000074284 0.000350197 0.000017352 7 1 0.000019566 0.000233915 0.000102548 8 6 -0.004152611 0.003988896 0.003020811 9 1 0.000727547 -0.000988308 -0.001624223 10 1 0.001651091 -0.000552787 -0.000448632 11 6 0.005031641 -0.001076773 0.004363780 12 6 -0.003061396 0.000428239 0.002456814 13 1 -0.000225729 -0.001145903 -0.000427828 14 1 -0.002287632 0.000261182 -0.001797346 15 8 0.000302448 0.001889948 -0.001904878 16 8 0.003684457 -0.000556946 -0.007882430 17 6 -0.000554041 -0.000906944 -0.000842979 18 1 -0.000010990 -0.000062976 -0.000093255 19 1 -0.000139996 0.000112011 0.000043805 20 1 -0.000529341 0.000004236 0.000707490 21 6 0.003668946 -0.001028605 0.011164387 22 1 0.000654272 -0.000130516 -0.001454787 23 1 -0.008433615 0.001000277 -0.005448055 24 1 0.000968982 0.000634134 0.002600262 ------------------------------------------------------------------- Cartesian Forces: Max 0.011164387 RMS 0.002676384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007453172 RMS 0.001245876 Search for a saddle point. Step number 46 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04479 -0.00423 0.00145 0.00601 0.00731 Eigenvalues --- 0.01025 0.01190 0.01377 0.01646 0.01727 Eigenvalues --- 0.01835 0.02111 0.02368 0.02423 0.02534 Eigenvalues --- 0.02993 0.03779 0.04101 0.04868 0.05477 Eigenvalues --- 0.05908 0.06121 0.06773 0.07357 0.07562 Eigenvalues --- 0.08236 0.09294 0.09631 0.10133 0.10690 Eigenvalues --- 0.11194 0.11535 0.11924 0.13008 0.13711 Eigenvalues --- 0.14212 0.14568 0.15885 0.16642 0.16783 Eigenvalues --- 0.21307 0.22187 0.26792 0.27486 0.29134 Eigenvalues --- 0.29706 0.30023 0.30870 0.31794 0.32896 Eigenvalues --- 0.33591 0.34999 0.37650 0.37755 0.39419 Eigenvalues --- 0.39685 0.39990 0.40311 0.40455 0.41172 Eigenvalues --- 0.42744 0.43829 0.46235 0.50277 0.79752 Eigenvalues --- 2.36093 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.41468 -0.34857 -0.30796 -0.30114 -0.24709 D6 R15 R17 D10 D57 1 -0.21478 -0.18135 -0.16091 -0.15280 -0.14680 RFO step: Lambda0=2.585217363D-05 Lambda=-6.39421248D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.03818961 RMS(Int)= 0.00225127 Iteration 2 RMS(Cart)= 0.00254871 RMS(Int)= 0.00064536 Iteration 3 RMS(Cart)= 0.00000863 RMS(Int)= 0.00064533 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02761 -0.00024 0.00000 0.00061 0.00061 2.02822 R2 2.63524 0.00020 0.00000 0.00764 0.00803 2.64327 R3 2.58586 0.00422 0.00000 0.00875 0.00914 2.59499 R4 2.03025 0.00049 0.00000 0.00008 0.00008 2.03033 R5 2.59344 -0.00211 0.00000 -0.01030 -0.01029 2.58315 R6 2.02815 0.00035 0.00000 0.00113 0.00123 2.02938 R7 2.02607 -0.00015 0.00000 0.00394 0.00418 2.03025 R8 4.03922 -0.00047 0.00000 0.02539 0.02504 4.06426 R9 4.46092 -0.00061 0.00000 0.03070 0.03085 4.49177 R10 4.81565 -0.00003 0.00000 0.03850 0.03855 4.85420 R11 4.52199 0.00014 0.00000 0.00582 0.00560 4.52759 R12 2.02862 -0.00049 0.00000 -0.00531 -0.00513 2.02349 R13 2.02498 0.00139 0.00000 0.00320 0.00306 2.02804 R14 4.30915 0.00040 0.00000 -0.00274 -0.00336 4.30580 R15 4.66956 0.00002 0.00000 -0.00878 -0.00936 4.66019 R16 5.84210 0.00077 0.00000 0.21243 0.21192 6.05401 R17 4.62231 -0.00067 0.00000 0.00905 0.00930 4.63161 R18 5.17654 -0.00021 0.00000 -0.01508 -0.01513 5.16141 R19 2.60963 -0.00254 0.00000 -0.00869 -0.00908 2.60055 R20 2.03296 -0.00068 0.00000 -0.00490 -0.00475 2.02821 R21 2.66678 0.00234 0.00000 0.00972 0.00972 2.67651 R22 2.02661 -0.00308 0.00000 -0.00788 -0.00728 2.01932 R23 2.62391 0.00186 0.00000 -0.00532 -0.00568 2.61824 R24 2.74317 -0.00088 0.00000 -0.00385 -0.00385 2.73932 R25 2.74714 -0.00188 0.00000 -0.01129 -0.01001 2.73713 R26 2.03937 0.00005 0.00000 0.00010 0.00010 2.03946 R27 2.04866 0.00006 0.00000 0.00016 0.00016 2.04882 R28 2.04447 -0.00076 0.00000 -0.00138 -0.00138 2.04309 R29 2.04148 0.00034 0.00000 0.00165 0.00165 2.04314 R30 2.01856 0.00124 0.00000 0.00564 0.00719 2.02575 R31 2.04352 -0.00211 0.00000 -0.00085 -0.00085 2.04267 A1 2.07666 -0.00065 0.00000 -0.01000 -0.01014 2.06652 A2 2.08986 -0.00075 0.00000 -0.01342 -0.01372 2.07614 A3 2.08589 0.00140 0.00000 0.01988 0.02023 2.10612 A4 2.05876 0.00121 0.00000 0.00474 0.00466 2.06342 A5 2.13407 -0.00211 0.00000 -0.01447 -0.01450 2.11957 A6 2.06759 0.00083 0.00000 0.00755 0.00763 2.07522 A7 2.08990 0.00086 0.00000 0.01250 0.01259 2.10249 A8 2.09745 -0.00014 0.00000 -0.00677 -0.00665 2.09080 A9 1.79250 -0.00093 0.00000 -0.01029 -0.01076 1.78174 A10 2.26220 -0.00108 0.00000 -0.01714 -0.01790 2.24430 A11 2.00503 -0.00054 0.00000 -0.00090 -0.00113 2.00391 A12 1.51253 0.00026 0.00000 0.01985 0.01997 1.53250 A13 1.29425 0.00010 0.00000 -0.01679 -0.01675 1.27749 A14 2.09679 0.00130 0.00000 0.02343 0.02252 2.11931 A15 2.09069 -0.00014 0.00000 0.00180 0.00216 2.09286 A16 1.77324 0.00075 0.00000 -0.00221 -0.00288 1.77036 A17 2.20756 0.00013 0.00000 0.00063 -0.00010 2.20745 A18 0.99351 -0.00144 0.00000 -0.01997 -0.01771 0.97580 A19 2.01597 -0.00093 0.00000 -0.02328 -0.02285 1.99312 A20 1.19904 -0.00018 0.00000 0.00946 0.01005 1.20909 A21 2.28856 0.00016 0.00000 -0.02049 -0.02086 2.26771 A22 1.62829 -0.00066 0.00000 -0.01892 -0.01873 1.60956 A23 1.75516 0.00087 0.00000 0.04054 0.03983 1.79499 A24 0.92806 0.00129 0.00000 -0.01327 -0.01423 0.91382 A25 1.35783 0.00075 0.00000 -0.01113 -0.01217 1.34567 A26 1.95494 0.00006 0.00000 0.00418 0.00378 1.95872 A27 1.71517 0.00031 0.00000 -0.01564 -0.01558 1.69959 A28 0.74676 -0.00010 0.00000 -0.00353 -0.00352 0.74324 A29 2.38281 0.00012 0.00000 -0.00028 -0.00083 2.38198 A30 1.34603 0.00012 0.00000 0.01586 0.01602 1.36205 A31 1.45108 0.00039 0.00000 -0.01913 -0.01903 1.43206 A32 1.73986 0.00043 0.00000 0.01390 0.01368 1.75354 A33 1.26632 -0.00019 0.00000 -0.00482 -0.00468 1.26164 A34 2.16748 0.00025 0.00000 -0.01784 -0.01788 2.14961 A35 2.05483 0.00014 0.00000 -0.00249 -0.00255 2.05228 A36 2.07650 -0.00091 0.00000 0.00338 0.00352 2.08002 A37 2.00415 0.00064 0.00000 0.00262 0.00261 2.00677 A38 1.84122 0.00048 0.00000 0.00224 0.00281 1.84403 A39 1.77685 -0.00101 0.00000 -0.01765 -0.01815 1.75870 A40 0.70624 0.00000 0.00000 -0.00474 -0.00469 0.70155 A41 1.68257 0.00027 0.00000 -0.00098 -0.00079 1.68178 A42 1.22020 0.00026 0.00000 0.00172 0.00189 1.22209 A43 2.18980 -0.00123 0.00000 -0.01907 -0.01918 2.17062 A44 2.22720 0.00096 0.00000 0.00685 0.00714 2.23434 A45 1.38327 0.00013 0.00000 -0.01286 -0.01314 1.37013 A46 1.48544 -0.00122 0.00000 -0.01346 -0.01340 1.47204 A47 2.07376 -0.00122 0.00000 -0.00270 -0.00261 2.07115 A48 2.15653 0.00146 0.00000 0.01550 0.01463 2.17116 A49 1.93567 -0.00036 0.00000 -0.00550 -0.00470 1.93097 A50 1.96616 0.00262 0.00000 0.01205 0.01205 1.97822 A51 2.11882 -0.00377 0.00000 -0.02013 -0.02369 2.09512 A52 1.85819 0.00013 0.00000 -0.00027 -0.00027 1.85792 A53 1.93108 0.00008 0.00000 0.00037 0.00037 1.93145 A54 1.93127 -0.00069 0.00000 0.00281 0.00281 1.93409 A55 1.91108 0.00004 0.00000 0.00063 0.00063 1.91171 A56 1.92486 0.00019 0.00000 -0.00143 -0.00143 1.92343 A57 1.90698 0.00025 0.00000 -0.00206 -0.00206 1.90491 A58 1.88435 -0.00128 0.00000 -0.00001 -0.00063 1.88372 A59 1.88296 0.00745 0.00000 0.07197 0.07096 1.95392 A60 1.91034 -0.00394 0.00000 -0.03229 -0.03213 1.87822 A61 1.91653 0.00050 0.00000 0.01171 0.01167 1.92820 A62 1.92053 0.00026 0.00000 -0.00936 -0.00962 1.91091 A63 1.94767 -0.00286 0.00000 -0.03955 -0.03983 1.90783 A64 1.65412 -0.00563 0.00000 -0.14673 -0.14502 1.50910 D1 -0.03635 0.00004 0.00000 -0.00512 -0.00493 -0.04127 D2 2.87395 -0.00021 0.00000 -0.01489 -0.01459 2.85936 D3 -2.91340 0.00019 0.00000 0.01183 0.01220 -2.90120 D4 -0.00310 -0.00006 0.00000 0.00206 0.00254 -0.00056 D5 0.09001 -0.00010 0.00000 0.01428 0.01418 0.10419 D6 2.76415 0.00021 0.00000 0.02574 0.02573 2.78987 D7 -1.81475 0.00001 0.00000 0.00500 0.00500 -1.80975 D8 -1.87692 -0.00045 0.00000 -0.01548 -0.01492 -1.89184 D9 2.96505 -0.00023 0.00000 -0.00223 -0.00246 2.96259 D10 -0.64400 0.00008 0.00000 0.00924 0.00909 -0.63491 D11 1.06028 -0.00012 0.00000 -0.01150 -0.01163 1.04865 D12 0.99811 -0.00059 0.00000 -0.03198 -0.03155 0.96656 D13 0.59712 0.00020 0.00000 -0.00041 -0.00040 0.59672 D14 -2.98142 0.00059 0.00000 -0.00105 -0.00120 -2.98262 D15 -1.00383 -0.00001 0.00000 -0.01275 -0.01270 -1.01653 D16 -0.88046 -0.00053 0.00000 -0.02959 -0.02962 -0.91008 D17 -1.53165 0.00093 0.00000 0.03975 0.04008 -1.49157 D18 -2.77689 0.00000 0.00000 -0.01060 -0.01052 -2.78741 D19 -0.07224 0.00039 0.00000 -0.01125 -0.01133 -0.08357 D20 1.90535 -0.00021 0.00000 -0.02294 -0.02283 1.88252 D21 2.02872 -0.00073 0.00000 -0.03979 -0.03974 1.98898 D22 1.37752 0.00073 0.00000 0.02955 0.02995 1.40748 D23 -0.95492 0.00109 0.00000 0.03774 0.03773 -0.91719 D24 1.24294 0.00024 0.00000 0.03424 0.03425 1.27719 D25 0.83188 0.00175 0.00000 0.03457 0.03454 0.86642 D26 -1.43863 0.00037 0.00000 0.02504 0.02601 -1.41262 D27 1.38724 -0.00042 0.00000 -0.02320 -0.02204 1.36520 D28 -0.88327 -0.00181 0.00000 -0.03273 -0.03057 -0.91385 D29 -2.66193 0.00009 0.00000 0.11285 0.11221 -2.54972 D30 1.82172 -0.00059 0.00000 0.08522 0.08356 1.90527 D31 -0.58862 -0.00042 0.00000 0.09194 0.09137 -0.49725 D32 1.14378 -0.00204 0.00000 0.05051 0.04992 1.19370 D33 1.00166 -0.00116 0.00000 0.06163 0.06045 1.06211 D34 0.05139 0.00021 0.00000 -0.02732 -0.02724 0.02416 D35 -0.38137 0.00033 0.00000 -0.02402 -0.02383 -0.40520 D36 0.11367 -0.00043 0.00000 -0.04178 -0.04204 0.07163 D37 -1.61298 -0.00021 0.00000 -0.02566 -0.02575 -1.63873 D38 2.07633 0.00019 0.00000 -0.03950 -0.04022 2.03611 D39 0.03442 -0.00006 0.00000 -0.04191 -0.04169 -0.00727 D40 -0.39834 0.00006 0.00000 -0.03862 -0.03828 -0.43663 D41 0.09669 -0.00070 0.00000 -0.05638 -0.05650 0.04020 D42 -1.62996 -0.00048 0.00000 -0.04026 -0.04020 -1.67016 D43 2.05935 -0.00008 0.00000 -0.05410 -0.05467 2.00468 D44 0.48075 0.00038 0.00000 -0.02058 -0.02050 0.46025 D45 0.04799 0.00050 0.00000 -0.01729 -0.01709 0.03089 D46 0.54302 -0.00026 0.00000 -0.03504 -0.03531 0.50772 D47 -1.18363 -0.00004 0.00000 -0.01892 -0.01901 -1.20264 D48 2.50568 0.00036 0.00000 -0.03277 -0.03348 2.47220 D49 1.79487 0.00039 0.00000 -0.01920 -0.01913 1.77574 D50 1.36211 0.00051 0.00000 -0.01590 -0.01572 1.34639 D51 1.85715 -0.00026 0.00000 -0.03366 -0.03394 1.82321 D52 0.13050 -0.00003 0.00000 -0.01754 -0.01764 0.11285 D53 -2.46338 0.00036 0.00000 -0.03138 -0.03211 -2.49549 D54 -1.93225 0.00037 0.00000 -0.01207 -0.01183 -1.94409 D55 -2.36501 0.00049 0.00000 -0.00877 -0.00843 -2.37344 D56 -1.86998 -0.00027 0.00000 -0.02653 -0.02664 -1.89662 D57 2.68656 -0.00005 0.00000 -0.01041 -0.01035 2.67621 D58 0.09268 0.00034 0.00000 -0.02425 -0.02482 0.06787 D59 2.75017 0.00046 0.00000 0.01095 0.01108 2.76126 D60 2.41224 0.00031 0.00000 0.01894 0.01905 2.43129 D61 2.63494 0.00042 0.00000 -0.00004 0.00005 2.63499 D62 -1.42308 0.00031 0.00000 0.00641 0.00616 -1.41692 D63 1.14929 0.00015 0.00000 0.01167 0.01159 1.16088 D64 1.18224 -0.00060 0.00000 0.01837 0.01924 1.20148 D65 1.38780 -0.00035 0.00000 0.01480 0.01483 1.40263 D66 1.44268 -0.00027 0.00000 0.02696 0.02818 1.47086 D67 -0.87352 -0.00123 0.00000 0.02147 0.02273 -0.85079 D68 2.77833 -0.00057 0.00000 0.00843 0.00925 2.78758 D69 -3.13031 -0.00033 0.00000 -0.02064 -0.02064 3.13224 D70 -1.05514 -0.00016 0.00000 -0.01984 -0.01984 -1.07498 D71 1.06103 -0.00025 0.00000 -0.02031 -0.02031 1.04072 D72 -2.03083 -0.00199 0.00000 0.06656 0.06704 -1.96379 D73 0.03947 0.00197 0.00000 0.11968 0.12242 0.16189 D74 2.16193 0.00071 0.00000 0.09644 0.09670 2.25863 D75 -0.76968 -0.00121 0.00000 -0.06686 -0.06895 -0.83863 D76 1.27993 0.00181 0.00000 -0.01915 -0.01861 1.26132 D77 -2.86883 0.00056 0.00000 -0.04964 -0.04916 -2.91799 Item Value Threshold Converged? Maximum Force 0.007453 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.248931 0.001800 NO RMS Displacement 0.039078 0.001200 NO Predicted change in Energy=-2.660791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232196 1.500846 0.039786 2 1 0 -2.228994 1.558152 -0.353985 3 6 0 -0.457741 0.378160 -0.270563 4 1 0 -0.905466 -0.400967 -0.859502 5 6 0 -0.647509 2.639380 0.537374 6 1 0 -1.211567 3.549439 0.620436 7 1 0 0.183850 2.560877 1.213344 8 6 0 0.897426 0.375103 -0.091528 9 1 0 1.355019 0.907834 0.716797 10 1 0 1.485538 -0.438459 -0.470984 11 6 0 0.710790 3.175111 -1.041735 12 6 0 1.529980 2.129289 -1.400878 13 1 0 1.119769 3.927176 -0.394379 14 1 0 2.492615 2.051699 -0.943519 15 8 0 -0.257476 3.641946 -1.963995 16 8 0 1.533531 1.531303 -2.650696 17 6 0 0.286046 4.543879 -2.960187 18 1 0 -0.535607 4.820154 -3.603081 19 1 0 0.693343 5.432115 -2.490495 20 1 0 1.062867 4.058690 -3.534679 21 6 0 0.285896 1.122811 -3.262646 22 1 0 0.275708 0.042657 -3.308625 23 1 0 -0.564335 1.483035 -2.718141 24 1 0 0.265656 1.526612 -4.265123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073287 0.000000 3 C 1.398757 2.129947 0.000000 4 H 2.128935 2.417731 1.074405 0.000000 5 C 1.373212 2.112976 2.408711 3.355817 0.000000 6 H 2.129392 2.439237 3.379222 4.229613 1.073904 7 H 2.122756 3.046932 2.716225 3.775688 1.074364 8 C 2.412433 3.353057 1.366946 2.107720 2.812346 9 H 2.739286 3.796661 2.131088 3.050815 2.653406 10 H 3.377554 4.218755 2.117397 2.422654 3.878113 11 C 2.783532 3.424893 3.127796 3.928591 2.150714 12 C 3.178061 3.943611 2.880122 3.553404 2.959472 13 H 3.406951 4.102209 3.885793 4.801118 2.376943 14 H 3.891600 4.783799 3.458064 4.191609 3.521192 15 O 3.090230 3.289561 3.682406 4.240865 2.722886 16 O 3.858610 4.408197 3.310580 3.590368 4.018527 17 C 4.534859 4.693855 5.014031 5.503096 4.090424 18 H 4.977300 4.905593 5.553652 5.909663 4.680989 19 H 5.056174 5.302105 5.638755 6.264277 4.331887 20 H 4.958496 5.215923 5.149078 5.560525 4.639121 21 C 3.654254 3.869690 3.171760 3.084857 4.196591 22 H 3.951196 4.159346 3.143299 2.755027 4.731491 23 H 2.837696 2.892398 2.687517 2.668402 3.455782 24 H 4.558121 4.639103 4.218857 4.084769 5.013591 6 7 8 9 10 6 H 0.000000 7 H 1.809968 0.000000 8 C 3.877004 2.643765 0.000000 9 H 3.684390 2.085845 1.070787 0.000000 10 H 4.936487 3.677957 1.073194 1.800101 0.000000 11 C 2.568734 2.395899 2.962731 2.940751 3.739502 12 C 3.690341 2.971951 2.278529 2.450942 2.731301 13 H 2.570538 2.308136 3.571888 3.225909 4.381601 14 H 4.290705 3.200268 2.466069 2.314996 2.727339 15 O 2.756471 3.385109 3.938552 4.154775 4.681546 16 O 4.723213 4.220482 2.879370 3.429372 2.938266 17 C 4.006572 4.621807 5.097223 5.280506 5.697245 18 H 4.462032 5.368417 5.843207 6.127158 6.445779 19 H 4.105002 4.714023 5.600898 5.585128 6.258564 20 H 4.764176 5.055674 5.044945 5.299840 5.457950 21 C 4.817598 4.702439 3.314970 4.126162 3.416150 22 H 5.472388 5.176686 3.293442 4.256462 3.122077 23 H 3.979326 4.144648 3.203647 3.976629 3.597753 24 H 5.490237 5.575841 4.375386 5.137035 4.443547 11 12 13 14 15 11 C 0.000000 12 C 1.376154 0.000000 13 H 1.073282 2.100883 0.000000 14 H 2.108696 1.068580 2.388237 0.000000 15 O 1.416346 2.408366 2.107570 3.336653 0.000000 16 O 2.442900 1.385513 3.316983 2.026106 2.852030 17 C 2.394658 3.131942 2.767451 3.891896 1.449585 18 H 3.289401 4.044391 3.719334 4.889554 2.037679 19 H 2.682028 3.577133 2.615412 4.130099 2.094269 20 H 2.668228 2.914428 3.143568 3.575794 2.093808 21 C 3.053672 2.454980 4.097165 3.333285 2.885791 22 H 3.891061 3.093014 4.928971 3.813745 3.879072 23 H 2.701741 2.557143 3.769602 3.580168 2.307335 24 H 3.647728 3.188359 4.634099 4.033375 3.169147 16 17 18 19 20 16 O 0.000000 17 C 3.275304 0.000000 18 H 4.000614 1.079238 0.000000 19 H 3.993484 1.084188 1.767105 0.000000 20 H 2.718572 1.081157 1.771899 1.764416 0.000000 21 C 1.448427 3.434412 3.802776 4.396854 3.049109 22 H 2.056953 4.514700 4.854835 5.467176 4.098688 23 H 2.099504 3.185985 3.452580 4.150760 3.154127 24 H 2.052780 3.287426 3.453656 4.311052 2.753272 21 22 23 24 21 C 0.000000 22 H 1.081181 0.000000 23 H 1.071979 1.768907 0.000000 24 H 1.080937 1.765535 1.756114 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.678590 1.068249 0.884014 2 1 0 1.518552 1.318499 1.915376 3 6 0 2.132496 -0.218017 0.574158 4 1 0 2.339975 -0.892529 1.384301 5 6 0 1.133984 1.871806 -0.087278 6 1 0 0.639174 2.787318 0.177808 7 1 0 1.530440 1.846196 -1.085489 8 6 0 2.049994 -0.716579 -0.695948 9 1 0 2.166514 -0.084627 -1.552479 10 1 0 2.267418 -1.751297 -0.879877 11 6 0 -0.548766 0.705310 -0.745467 12 6 0 -0.189663 -0.577377 -1.091238 13 1 0 -0.690679 1.412963 -1.539836 14 1 0 0.034064 -0.788896 -2.114501 15 8 0 -1.368053 0.910223 0.391554 16 8 0 -0.638097 -1.717237 -0.443726 17 6 0 -2.777592 0.695416 0.130105 18 1 0 -3.291546 0.870081 1.062895 19 1 0 -3.138333 1.391814 -0.618467 20 1 0 -2.955485 -0.315076 -0.210719 21 6 0 -0.583677 -1.799146 1.001359 22 1 0 0.144980 -2.553216 1.264778 23 1 0 -0.327478 -0.858304 1.446689 24 1 0 -1.560599 -2.104796 1.348672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7212134 1.1847823 0.9079513 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.8817658719 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082073900 A.U. after 13 cycles Convg = 0.9271D-08 -V/T = 2.0025 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 -0.000760773 0.003115586 -0.000845782 2 1 -0.000396455 -0.000238627 0.000631966 3 6 0.000853702 0.002964007 0.000694828 4 1 0.000028348 0.000037463 0.000465541 5 6 0.000433664 -0.005381702 0.001949114 6 1 -0.000226696 -0.000936269 -0.001217422 7 1 -0.001109005 0.000595385 -0.000826075 8 6 0.000749784 -0.003597748 0.002642650 9 1 -0.000901662 0.001905920 0.000095035 10 1 0.000482334 -0.000144360 -0.001316803 11 6 0.003595600 0.000869703 -0.002487622 12 6 0.000022062 0.001826054 0.003603903 13 1 -0.000467268 0.000123240 0.000776123 14 1 0.000225018 -0.000064206 0.000467912 15 8 0.000223542 0.000389150 0.001294889 16 8 -0.003411322 0.002042697 -0.002961366 17 6 0.000508954 -0.000305926 -0.000094677 18 1 -0.000027459 0.000003860 0.000052965 19 1 -0.000215187 0.000189902 -0.000040909 20 1 -0.000108316 -0.000544672 0.000220719 21 6 0.000710249 -0.003111859 -0.002731670 22 1 -0.001157363 0.000332018 -0.000265177 23 1 0.000182384 0.000597610 -0.000054776 24 1 0.000765864 -0.000667227 -0.000053368 ------------------------------------------------------------------- Cartesian Forces: Max 0.005381702 RMS 0.001543609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003352097 RMS 0.000692325 Search for a saddle point. Step number 47 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04512 -0.00325 0.00157 0.00594 0.00727 Eigenvalues --- 0.01017 0.01197 0.01403 0.01644 0.01733 Eigenvalues --- 0.01858 0.02094 0.02403 0.02425 0.02522 Eigenvalues --- 0.02989 0.03771 0.04091 0.04905 0.05484 Eigenvalues --- 0.05917 0.06237 0.06796 0.07556 0.07724 Eigenvalues --- 0.08234 0.09336 0.09723 0.10163 0.10698 Eigenvalues --- 0.11191 0.11687 0.11908 0.13047 0.13680 Eigenvalues --- 0.14170 0.14515 0.15952 0.16588 0.16860 Eigenvalues --- 0.21254 0.22184 0.26618 0.27562 0.28742 Eigenvalues --- 0.29677 0.29977 0.30724 0.31842 0.32679 Eigenvalues --- 0.33586 0.34921 0.37599 0.37744 0.39421 Eigenvalues --- 0.39711 0.39987 0.40310 0.40447 0.41147 Eigenvalues --- 0.42716 0.43903 0.46277 0.50211 0.79486 Eigenvalues --- 2.35810 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.41774 -0.34470 -0.30573 -0.30159 -0.25287 D6 R15 R17 D10 D18 1 -0.21671 -0.17733 -0.16390 -0.15359 0.14603 RFO step: Lambda0=4.538026752D-05 Lambda=-4.09835720D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.03565195 RMS(Int)= 0.00379027 Iteration 2 RMS(Cart)= 0.00406731 RMS(Int)= 0.00048169 Iteration 3 RMS(Cart)= 0.00001214 RMS(Int)= 0.00048158 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00012 0.00000 0.00002 0.00002 2.02824 R2 2.64327 -0.00064 0.00000 -0.00244 -0.00220 2.64107 R3 2.59499 -0.00295 0.00000 -0.00768 -0.00765 2.58734 R4 2.03033 -0.00029 0.00000 -0.00071 -0.00071 2.02962 R5 2.58315 -0.00055 0.00000 0.00082 0.00104 2.58419 R6 2.02938 -0.00056 0.00000 -0.00266 -0.00246 2.02692 R7 2.03025 -0.00099 0.00000 -0.00826 -0.00808 2.02217 R8 4.06426 0.00105 0.00000 0.00127 0.00117 4.06544 R9 4.49177 0.00069 0.00000 0.01786 0.01777 4.50954 R10 4.85420 -0.00011 0.00000 -0.02345 -0.02349 4.83071 R11 4.52759 -0.00020 0.00000 0.01000 0.00984 4.53743 R12 2.02349 0.00047 0.00000 0.00711 0.00789 2.03139 R13 2.02804 0.00073 0.00000 -0.00405 -0.00426 2.02378 R14 4.30580 0.00025 0.00000 -0.00928 -0.00924 4.29655 R15 4.66019 0.00005 0.00000 -0.03200 -0.03215 4.62805 R16 6.05401 0.00213 0.00000 0.25125 0.25040 6.30442 R17 4.63161 -0.00039 0.00000 0.00284 0.00274 4.63434 R18 5.16141 0.00018 0.00000 -0.04179 -0.04114 5.12027 R19 2.60055 -0.00203 0.00000 -0.00341 -0.00365 2.59690 R20 2.02821 -0.00008 0.00000 0.00146 0.00157 2.02978 R21 2.67651 -0.00128 0.00000 -0.00301 -0.00301 2.67350 R22 2.01932 0.00031 0.00000 0.00430 0.00470 2.02402 R23 2.61824 0.00335 0.00000 0.00290 0.00264 2.62088 R24 2.73932 -0.00044 0.00000 0.00071 0.00071 2.74003 R25 2.73713 0.00010 0.00000 0.00295 0.00308 2.74021 R26 2.03946 -0.00001 0.00000 0.00013 0.00013 2.03960 R27 2.04882 0.00006 0.00000 0.00004 0.00004 2.04886 R28 2.04309 0.00005 0.00000 -0.00037 -0.00037 2.04272 R29 2.04314 -0.00031 0.00000 -0.00062 -0.00062 2.04251 R30 2.02575 0.00109 0.00000 -0.00087 -0.00017 2.02557 R31 2.04267 -0.00021 0.00000 0.00121 0.00121 2.04389 A1 2.06652 0.00053 0.00000 0.00643 0.00636 2.07287 A2 2.07614 0.00060 0.00000 0.00943 0.00941 2.08555 A3 2.10612 -0.00104 0.00000 -0.01251 -0.01251 2.09361 A4 2.06342 -0.00029 0.00000 -0.00001 -0.00013 2.06330 A5 2.11957 0.00064 0.00000 0.00273 0.00294 2.12251 A6 2.07522 -0.00027 0.00000 -0.00213 -0.00224 2.07298 A7 2.10249 -0.00112 0.00000 -0.01021 -0.01019 2.09230 A8 2.09080 0.00111 0.00000 0.01166 0.01181 2.10261 A9 1.78174 0.00075 0.00000 0.00317 0.00292 1.78466 A10 2.24430 0.00072 0.00000 0.00017 -0.00016 2.24414 A11 2.00391 0.00007 0.00000 0.00087 0.00074 2.00464 A12 1.53250 -0.00026 0.00000 0.00157 0.00167 1.53417 A13 1.27749 -0.00041 0.00000 -0.00478 -0.00472 1.27277 A14 2.11931 -0.00105 0.00000 -0.02519 -0.02525 2.09406 A15 2.09286 0.00038 0.00000 0.00514 0.00474 2.09760 A16 1.77036 -0.00002 0.00000 -0.01295 -0.01347 1.75688 A17 2.20745 0.00000 0.00000 -0.00402 -0.00502 2.20244 A18 0.97580 0.00052 0.00000 -0.00366 -0.00264 0.97316 A19 1.99312 0.00094 0.00000 0.03155 0.03172 2.02483 A20 1.20909 -0.00016 0.00000 0.02668 0.02734 1.23644 A21 2.26771 -0.00019 0.00000 -0.05608 -0.05641 2.21130 A22 1.60956 -0.00027 0.00000 -0.03461 -0.03426 1.57530 A23 1.79499 -0.00102 0.00000 0.02051 0.01943 1.81442 A24 0.91382 0.00008 0.00000 -0.03273 -0.03289 0.88094 A25 1.34567 0.00004 0.00000 -0.02912 -0.02922 1.31645 A26 1.95872 -0.00035 0.00000 -0.00314 -0.00345 1.95527 A27 1.69959 -0.00002 0.00000 -0.01998 -0.01974 1.67985 A28 0.74324 -0.00026 0.00000 -0.00014 -0.00012 0.74312 A29 2.38198 -0.00044 0.00000 -0.00156 -0.00228 2.37970 A30 1.36205 0.00002 0.00000 0.01980 0.01993 1.38198 A31 1.43206 -0.00015 0.00000 -0.03185 -0.03168 1.40038 A32 1.75354 -0.00005 0.00000 0.01342 0.01327 1.76681 A33 1.26164 -0.00009 0.00000 -0.00206 -0.00194 1.25970 A34 2.14961 -0.00031 0.00000 -0.02704 -0.02702 2.12258 A35 2.05228 0.00023 0.00000 0.00153 0.00164 2.05392 A36 2.08002 0.00030 0.00000 0.00811 0.00808 2.08810 A37 2.00677 -0.00029 0.00000 -0.00173 -0.00187 2.00490 A38 1.84403 -0.00009 0.00000 -0.00161 -0.00169 1.84235 A39 1.75870 0.00011 0.00000 0.01551 0.01572 1.77442 A40 0.70155 0.00045 0.00000 0.01249 0.01247 0.71402 A41 1.68178 -0.00042 0.00000 -0.02901 -0.02886 1.65292 A42 1.22209 0.00004 0.00000 0.01123 0.01195 1.23404 A43 2.17062 0.00046 0.00000 0.03005 0.02951 2.20013 A44 2.23434 0.00006 0.00000 0.00428 0.00376 2.23810 A45 1.37013 -0.00018 0.00000 -0.02867 -0.02882 1.34131 A46 1.47204 0.00006 0.00000 0.02112 0.02171 1.49375 A47 2.07115 0.00015 0.00000 0.00978 0.01001 2.08116 A48 2.17116 -0.00040 0.00000 -0.00772 -0.00807 2.16309 A49 1.93097 0.00035 0.00000 -0.00239 -0.00218 1.92880 A50 1.97822 -0.00094 0.00000 0.00086 0.00086 1.97907 A51 2.09512 0.00175 0.00000 0.02084 0.01935 2.11447 A52 1.85792 -0.00001 0.00000 -0.00029 -0.00029 1.85763 A53 1.93145 0.00029 0.00000 -0.00014 -0.00014 1.93131 A54 1.93409 -0.00086 0.00000 -0.00307 -0.00307 1.93101 A55 1.91171 -0.00008 0.00000 -0.00141 -0.00141 1.91030 A56 1.92343 0.00023 0.00000 0.00299 0.00299 1.92642 A57 1.90491 0.00043 0.00000 0.00188 0.00188 1.90680 A58 1.88372 0.00147 0.00000 0.00828 0.00689 1.89061 A59 1.95392 -0.00219 0.00000 -0.01297 -0.01228 1.94163 A60 1.87822 0.00022 0.00000 -0.00615 -0.00510 1.87312 A61 1.92820 -0.00033 0.00000 -0.00301 -0.00291 1.92529 A62 1.91091 -0.00048 0.00000 0.00100 0.00101 1.91192 A63 1.90783 0.00133 0.00000 0.01285 0.01239 1.92023 A64 1.50910 0.00141 0.00000 -0.06515 -0.06571 1.44339 D1 -0.04127 0.00001 0.00000 0.00641 0.00636 -0.03491 D2 2.85936 0.00030 0.00000 0.00890 0.00878 2.86815 D3 -2.90120 -0.00043 0.00000 -0.00854 -0.00849 -2.90969 D4 -0.00056 -0.00013 0.00000 -0.00605 -0.00607 -0.00663 D5 0.10419 -0.00066 0.00000 -0.02551 -0.02560 0.07859 D6 2.78987 -0.00045 0.00000 -0.01945 -0.01946 2.77041 D7 -1.80975 -0.00014 0.00000 -0.00614 -0.00619 -1.81594 D8 -1.89184 0.00031 0.00000 -0.01658 -0.01660 -1.90844 D9 2.96259 -0.00023 0.00000 -0.01098 -0.01116 2.95144 D10 -0.63491 -0.00003 0.00000 -0.00492 -0.00502 -0.63994 D11 1.04865 0.00028 0.00000 0.00839 0.00825 1.05691 D12 0.96656 0.00074 0.00000 -0.00205 -0.00216 0.96440 D13 0.59672 -0.00069 0.00000 -0.02166 -0.02149 0.57524 D14 -2.98262 0.00026 0.00000 0.01675 0.01693 -2.96569 D15 -1.01653 0.00006 0.00000 -0.01331 -0.01296 -1.02949 D16 -0.91008 0.00027 0.00000 -0.03816 -0.03811 -0.94819 D17 -1.49157 -0.00108 0.00000 0.03867 0.03831 -1.45326 D18 -2.78741 -0.00040 0.00000 -0.01887 -0.01876 -2.80617 D19 -0.08357 0.00056 0.00000 0.01955 0.01966 -0.06391 D20 1.88252 0.00036 0.00000 -0.01051 -0.01024 1.87228 D21 1.98898 0.00056 0.00000 -0.03536 -0.03539 1.95359 D22 1.40748 -0.00079 0.00000 0.04147 0.04104 1.44852 D23 -0.91719 -0.00072 0.00000 0.02365 0.02375 -0.89345 D24 1.27719 -0.00054 0.00000 0.01981 0.02008 1.29728 D25 0.86642 -0.00046 0.00000 0.04181 0.04163 0.90806 D26 -1.41262 -0.00002 0.00000 0.04322 0.04333 -1.36929 D27 1.36520 0.00091 0.00000 -0.00084 -0.00077 1.36443 D28 -0.91385 0.00135 0.00000 0.00057 0.00093 -0.91292 D29 -2.54972 -0.00057 0.00000 0.10700 0.10780 -2.44192 D30 1.90527 0.00045 0.00000 0.11762 0.11603 2.02130 D31 -0.49725 0.00050 0.00000 0.10035 0.10132 -0.39593 D32 1.19370 0.00092 0.00000 0.05672 0.05740 1.25109 D33 1.06211 0.00047 0.00000 0.05249 0.05290 1.11500 D34 0.02416 -0.00016 0.00000 -0.04212 -0.04211 -0.01795 D35 -0.40520 -0.00017 0.00000 -0.03190 -0.03128 -0.43648 D36 0.07163 -0.00006 0.00000 -0.05806 -0.05828 0.01335 D37 -1.63873 0.00002 0.00000 -0.02833 -0.02812 -1.66685 D38 2.03611 -0.00034 0.00000 -0.02723 -0.02727 2.00884 D39 -0.00727 -0.00037 0.00000 -0.06546 -0.06554 -0.07281 D40 -0.43663 -0.00038 0.00000 -0.05524 -0.05471 -0.49134 D41 0.04020 -0.00028 0.00000 -0.08141 -0.08171 -0.04151 D42 -1.67016 -0.00019 0.00000 -0.05167 -0.05155 -1.72171 D43 2.00468 -0.00055 0.00000 -0.05058 -0.05070 1.95398 D44 0.46025 -0.00030 0.00000 -0.03672 -0.03694 0.42331 D45 0.03089 -0.00030 0.00000 -0.02650 -0.02611 0.00478 D46 0.50772 -0.00020 0.00000 -0.05266 -0.05311 0.45461 D47 -1.20264 -0.00011 0.00000 -0.02293 -0.02295 -1.22559 D48 2.47220 -0.00047 0.00000 -0.02183 -0.02210 2.45010 D49 1.77574 -0.00041 0.00000 -0.03236 -0.03251 1.74323 D50 1.34639 -0.00041 0.00000 -0.02215 -0.02168 1.32470 D51 1.82321 -0.00031 0.00000 -0.04831 -0.04868 1.77453 D52 0.11285 -0.00022 0.00000 -0.01857 -0.01852 0.09433 D53 -2.49549 -0.00058 0.00000 -0.01748 -0.01767 -2.51317 D54 -1.94409 -0.00006 0.00000 -0.01859 -0.01862 -1.96271 D55 -2.37344 -0.00007 0.00000 -0.00837 -0.00780 -2.38124 D56 -1.89662 0.00003 0.00000 -0.03453 -0.03479 -1.93141 D57 2.67621 0.00012 0.00000 -0.00480 -0.00464 2.67158 D58 0.06787 -0.00024 0.00000 -0.00370 -0.00379 0.06408 D59 2.76126 0.00043 0.00000 0.00381 0.00381 2.76507 D60 2.43129 0.00064 0.00000 0.00985 0.01005 2.44134 D61 2.63499 0.00020 0.00000 -0.01092 -0.01079 2.62420 D62 -1.41692 0.00012 0.00000 -0.01069 -0.01094 -1.42786 D63 1.16088 0.00061 0.00000 0.00367 0.00358 1.16446 D64 1.20148 -0.00060 0.00000 0.02374 0.02391 1.22539 D65 1.40263 -0.00105 0.00000 -0.00565 -0.00659 1.39604 D66 1.47086 -0.00042 0.00000 0.03634 0.03641 1.50727 D67 -0.85079 -0.00036 0.00000 0.01679 0.01717 -0.83362 D68 2.78758 -0.00066 0.00000 0.01441 0.01451 2.80209 D69 3.13224 -0.00018 0.00000 0.00195 0.00195 3.13419 D70 -1.07498 -0.00013 0.00000 0.00001 0.00001 -1.07497 D71 1.04072 0.00004 0.00000 0.00023 0.00023 1.04095 D72 -1.96379 0.00095 0.00000 0.09835 0.09928 -1.86451 D73 0.16189 0.00015 0.00000 0.09200 0.09253 0.25442 D74 2.25863 0.00062 0.00000 0.09606 0.09718 2.35581 D75 -0.83863 0.00041 0.00000 -0.03149 -0.02874 -0.86737 D76 1.26132 0.00058 0.00000 -0.03172 -0.03013 1.23119 D77 -2.91799 0.00063 0.00000 -0.02415 -0.02274 -2.94073 Item Value Threshold Converged? Maximum Force 0.003352 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.194356 0.001800 NO RMS Displacement 0.037320 0.001200 NO Predicted change in Energy=-1.373146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226284 1.486881 0.019101 2 1 0 -2.220149 1.528970 -0.383927 3 6 0 -0.432630 0.371712 -0.263345 4 1 0 -0.860083 -0.420599 -0.849067 5 6 0 -0.652733 2.625312 0.518717 6 1 0 -1.222948 3.532279 0.571059 7 1 0 0.159800 2.564151 1.212357 8 6 0 0.919682 0.384484 -0.060543 9 1 0 1.336172 0.957025 0.748332 10 1 0 1.527322 -0.415662 -0.431283 11 6 0 0.725542 3.165178 -1.042419 12 6 0 1.530527 2.112448 -1.406067 13 1 0 1.141992 3.909408 -0.389420 14 1 0 2.502211 2.020131 -0.965058 15 8 0 -0.248735 3.646438 -1.948345 16 8 0 1.506189 1.515472 -2.657683 17 6 0 0.288140 4.556511 -2.941281 18 1 0 -0.539921 4.844863 -3.570626 19 1 0 0.704944 5.437745 -2.466719 20 1 0 1.055407 4.070975 -3.527823 21 6 0 0.254756 1.130662 -3.280983 22 1 0 0.172859 0.053618 -3.242159 23 1 0 -0.581021 1.585388 -2.787379 24 1 0 0.296103 1.453451 -4.312442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073299 0.000000 3 C 1.397593 2.132841 0.000000 4 H 2.127510 2.422180 1.074031 0.000000 5 C 1.369162 2.115071 2.395576 3.345355 0.000000 6 H 2.118566 2.433034 3.363037 4.215883 1.072601 7 H 2.122640 3.046946 2.708405 3.768071 1.070087 8 C 2.413876 3.357524 1.367494 2.106535 2.798097 9 H 2.716378 3.775785 2.120081 3.045171 2.606079 10 H 3.377108 4.222248 2.118861 2.423689 3.860397 11 C 2.784445 3.433349 3.122783 3.925479 2.151336 12 C 3.165825 3.931004 2.861811 3.527264 2.955411 13 H 3.412369 4.119528 3.874355 4.792550 2.386347 14 H 3.892891 4.783267 3.438456 4.156397 3.538574 15 O 3.080606 3.289004 3.687394 4.257105 2.700427 16 O 3.825232 4.365289 3.286345 3.552281 3.997776 17 C 4.525480 4.690158 5.020298 5.519728 4.072635 18 H 4.963192 4.896260 5.564054 5.935863 4.654230 19 H 5.051562 5.307798 5.640357 6.275851 4.320405 20 H 4.946142 5.203378 5.153215 5.569476 4.624086 21 C 3.634684 3.831024 3.186636 3.092490 4.182731 22 H 3.827226 4.009071 3.056327 2.649290 4.630271 23 H 2.881388 2.909726 2.804599 2.803375 3.466534 24 H 4.591410 4.665883 4.253987 4.104120 5.060993 6 7 8 9 10 6 H 0.000000 7 H 1.805693 0.000000 8 C 3.859844 2.636028 0.000000 9 H 3.634894 2.045000 1.074964 0.000000 10 H 4.914764 3.667554 1.070937 1.819972 0.000000 11 C 2.556303 2.401107 2.955340 2.907852 3.720048 12 C 3.675129 2.989829 2.273637 2.452389 2.709530 13 H 2.580250 2.310867 3.547206 3.169976 4.342402 14 H 4.303842 3.244069 2.449058 2.329280 2.677389 15 O 2.703612 3.365751 3.945800 4.125159 4.685777 16 O 4.684066 4.229622 2.892795 3.455678 2.947301 17 C 3.958405 4.608544 5.109139 5.260030 5.705976 18 H 4.398063 5.344921 5.860555 6.106423 6.465453 19 H 4.071323 4.700035 5.601004 5.550843 6.251534 20 H 4.720374 5.053903 5.062674 5.297265 5.471853 21 C 4.773845 4.717416 3.371965 4.175524 3.483007 22 H 5.346961 5.113283 3.284798 4.253641 3.155284 23 H 3.934662 4.183860 3.336153 4.070839 3.741724 24 H 5.520655 5.636989 4.428340 5.190340 4.480277 11 12 13 14 15 11 C 0.000000 12 C 1.374221 0.000000 13 H 1.074112 2.100856 0.000000 14 H 2.115106 1.071066 2.398108 0.000000 15 O 1.414753 2.411009 2.105593 3.343566 0.000000 16 O 2.437216 1.386909 3.317919 2.027739 2.850252 17 C 2.394327 3.142268 2.767634 3.903946 1.449962 18 H 3.288550 4.054400 3.718061 4.901292 2.037844 19 H 2.682092 3.586666 2.615722 4.143096 2.094516 20 H 2.665803 2.926331 3.143751 3.587056 2.091834 21 C 3.061383 2.471196 4.107281 3.347495 2.891117 22 H 3.850470 3.074618 4.893307 3.805029 3.841881 23 H 2.692161 2.577683 3.757666 3.607794 2.249960 24 H 3.715842 3.225693 4.705035 4.048830 3.270321 16 17 18 19 20 16 O 0.000000 17 C 3.288159 0.000000 18 H 4.013088 1.079308 0.000000 19 H 4.007828 1.084209 1.766298 0.000000 20 H 2.736959 1.080960 1.773641 1.765453 0.000000 21 C 1.450057 3.442811 3.809290 4.406434 3.057354 22 H 2.063104 4.514406 4.855098 5.465643 4.123064 23 H 2.092404 3.099468 3.352513 4.073965 3.066643 24 H 2.050946 3.392510 3.570840 4.410039 2.836124 21 22 23 24 21 C 0.000000 22 H 1.080851 0.000000 23 H 1.071888 1.766771 0.000000 24 H 1.081578 1.766417 1.764248 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.653937 1.056673 0.909259 2 1 0 1.489366 1.278617 1.946383 3 6 0 2.135234 -0.208165 0.560257 4 1 0 2.354507 -0.903477 1.348928 5 6 0 1.108714 1.868916 -0.048655 6 1 0 0.583996 2.758566 0.240596 7 1 0 1.513551 1.887362 -1.039035 8 6 0 2.070981 -0.669883 -0.725328 9 1 0 2.163144 0.016192 -1.547735 10 1 0 2.294801 -1.694680 -0.941203 11 6 0 -0.550476 0.694392 -0.752804 12 6 0 -0.171133 -0.582067 -1.092266 13 1 0 -0.687633 1.402488 -1.548733 14 1 0 0.058470 -0.805303 -2.114338 15 8 0 -1.376378 0.901728 0.376985 16 8 0 -0.608132 -1.720984 -0.432406 17 6 0 -2.784497 0.683771 0.108496 18 1 0 -3.303821 0.863103 1.037500 19 1 0 -3.142010 1.376936 -0.644642 20 1 0 -2.955747 -0.328761 -0.229034 21 6 0 -0.584840 -1.804728 1.015044 22 1 0 0.217515 -2.468724 1.304139 23 1 0 -0.445997 -0.838509 1.457859 24 1 0 -1.531584 -2.223205 1.328671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7248126 1.1825307 0.9109627 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 575.1621751446 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082634474 A.U. after 12 cycles Convg = 0.6214D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000632892 0.000036142 0.000362246 2 1 0.000268099 0.000142227 0.000128615 3 6 0.000943835 -0.001708385 -0.001289149 4 1 -0.000201917 -0.000223071 0.000042102 5 6 -0.003694064 0.000500783 0.000760745 6 1 -0.000355279 0.000318534 -0.000178349 7 1 0.001411060 -0.000167276 0.000568142 8 6 -0.003231881 0.002277709 0.003804445 9 1 0.001176595 -0.002087102 -0.002850341 10 1 0.001644555 -0.001359507 0.000447835 11 6 0.003555534 0.001711919 0.001485682 12 6 0.000436350 0.000938893 -0.000033405 13 1 -0.000573242 -0.000419972 0.000550271 14 1 -0.001733052 0.000845794 -0.000416584 15 8 -0.000062066 0.001584859 -0.000165210 16 8 -0.000850018 0.001029143 -0.003527072 17 6 0.000249432 -0.000591579 0.000181619 18 1 0.000150193 -0.000194507 -0.000128504 19 1 -0.000040790 0.000030315 -0.000005653 20 1 -0.000031084 -0.000210864 -0.000173256 21 6 0.001187301 -0.002823324 0.001550158 22 1 -0.000692778 0.000086745 -0.000765570 23 1 -0.000871941 0.000730311 -0.001267175 24 1 0.000682265 -0.000447786 0.000918408 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804445 RMS 0.001344699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002316118 RMS 0.000570909 Search for a saddle point. Step number 48 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04501 -0.00082 0.00177 0.00591 0.00722 Eigenvalues --- 0.01016 0.01202 0.01453 0.01648 0.01746 Eigenvalues --- 0.01876 0.02138 0.02405 0.02466 0.02531 Eigenvalues --- 0.02988 0.03757 0.04063 0.04898 0.05507 Eigenvalues --- 0.05930 0.06219 0.06759 0.07549 0.07778 Eigenvalues --- 0.08162 0.09357 0.09774 0.10168 0.10700 Eigenvalues --- 0.11188 0.11734 0.11894 0.12991 0.13688 Eigenvalues --- 0.14185 0.14517 0.15831 0.16352 0.16912 Eigenvalues --- 0.21201 0.22183 0.26348 0.27734 0.28417 Eigenvalues --- 0.29636 0.29918 0.30594 0.31781 0.32570 Eigenvalues --- 0.33593 0.34833 0.37547 0.37734 0.39422 Eigenvalues --- 0.39712 0.39987 0.40309 0.40443 0.41128 Eigenvalues --- 0.42711 0.43842 0.46244 0.50109 0.79246 Eigenvalues --- 2.35363 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.41732 -0.34566 -0.30381 -0.29957 -0.25389 D6 R15 R17 D10 D18 1 -0.21618 -0.17611 -0.16392 -0.15446 0.14646 RFO step: Lambda0=3.540178046D-05 Lambda=-1.95730494D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.04350475 RMS(Int)= 0.00382778 Iteration 2 RMS(Cart)= 0.00408919 RMS(Int)= 0.00074139 Iteration 3 RMS(Cart)= 0.00001991 RMS(Int)= 0.00074123 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00074123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02824 -0.00029 0.00000 -0.00014 -0.00014 2.02810 R2 2.64107 0.00138 0.00000 0.00338 0.00369 2.64476 R3 2.58734 0.00067 0.00000 0.00318 0.00350 2.59084 R4 2.02962 0.00022 0.00000 -0.00078 -0.00078 2.02884 R5 2.58419 -0.00047 0.00000 -0.00112 -0.00111 2.58308 R6 2.02692 0.00018 0.00000 -0.00186 -0.00169 2.02523 R7 2.02217 0.00107 0.00000 0.00772 0.00796 2.03013 R8 4.06544 0.00076 0.00000 0.02330 0.02307 4.08850 R9 4.50954 0.00021 0.00000 0.02701 0.02710 4.53664 R10 4.83071 0.00052 0.00000 0.02944 0.02941 4.86013 R11 4.53743 0.00038 0.00000 0.00244 0.00224 4.53968 R12 2.03139 -0.00207 0.00000 -0.01373 -0.01335 2.01804 R13 2.02378 0.00128 0.00000 0.00807 0.00754 2.03132 R14 4.29655 0.00075 0.00000 -0.04449 -0.04358 4.25297 R15 4.62805 0.00030 0.00000 -0.03466 -0.03436 4.59369 R16 6.30442 0.00072 0.00000 0.23823 0.23661 6.54102 R17 4.63434 -0.00067 0.00000 0.01625 0.01568 4.65002 R18 5.12027 0.00099 0.00000 -0.05405 -0.05302 5.06725 R19 2.59690 0.00071 0.00000 0.00533 0.00501 2.60191 R20 2.02978 -0.00029 0.00000 0.00016 0.00026 2.03004 R21 2.67350 0.00021 0.00000 0.00321 0.00321 2.67671 R22 2.02402 -0.00190 0.00000 -0.00485 -0.00471 2.01931 R23 2.62088 0.00232 0.00000 -0.00153 -0.00217 2.61871 R24 2.74003 -0.00040 0.00000 0.00052 0.00052 2.74055 R25 2.74021 -0.00037 0.00000 0.00027 0.00048 2.74069 R26 2.03960 -0.00009 0.00000 -0.00011 -0.00011 2.03949 R27 2.04886 0.00001 0.00000 -0.00028 -0.00028 2.04858 R28 2.04272 0.00017 0.00000 0.00056 0.00056 2.04328 R29 2.04251 -0.00006 0.00000 -0.00002 -0.00002 2.04249 R30 2.02557 0.00102 0.00000 0.00765 0.00935 2.03492 R31 2.04389 -0.00098 0.00000 0.00058 0.00058 2.04447 A1 2.07287 -0.00026 0.00000 -0.00434 -0.00446 2.06841 A2 2.08555 -0.00050 0.00000 -0.00840 -0.00858 2.07697 A3 2.09361 0.00077 0.00000 0.01204 0.01233 2.10594 A4 2.06330 0.00034 0.00000 0.00473 0.00472 2.06801 A5 2.12251 -0.00079 0.00000 -0.00790 -0.00793 2.11458 A6 2.07298 0.00046 0.00000 0.00323 0.00328 2.07625 A7 2.09230 0.00055 0.00000 0.00293 0.00288 2.09519 A8 2.10261 -0.00018 0.00000 -0.00736 -0.00724 2.09536 A9 1.78466 -0.00021 0.00000 -0.00286 -0.00307 1.78158 A10 2.24414 -0.00032 0.00000 -0.00900 -0.00951 2.23463 A11 2.00464 -0.00005 0.00000 0.00843 0.00835 2.01299 A12 1.53417 -0.00020 0.00000 0.01926 0.01935 1.55352 A13 1.27277 -0.00031 0.00000 -0.01850 -0.01847 1.25430 A14 2.09406 0.00120 0.00000 0.03805 0.03746 2.13153 A15 2.09760 0.00015 0.00000 -0.00457 -0.00468 2.09292 A16 1.75688 0.00032 0.00000 0.00494 0.00450 1.76139 A17 2.20244 -0.00018 0.00000 0.00948 0.00895 2.21139 A18 0.97316 0.00022 0.00000 0.01645 0.01768 0.99084 A19 2.02483 -0.00128 0.00000 -0.04322 -0.04285 1.98198 A20 1.23644 -0.00055 0.00000 0.02197 0.02186 1.25830 A21 2.21130 0.00090 0.00000 0.01577 0.01541 2.22671 A22 1.57530 0.00004 0.00000 -0.01799 -0.01787 1.55742 A23 1.81442 -0.00044 0.00000 0.01276 0.01153 1.82595 A24 0.88094 0.00033 0.00000 -0.02797 -0.02846 0.85247 A25 1.31645 -0.00016 0.00000 -0.02477 -0.02538 1.29107 A26 1.95527 0.00000 0.00000 0.00271 0.00239 1.95766 A27 1.67985 0.00032 0.00000 -0.00799 -0.00796 1.67189 A28 0.74312 0.00015 0.00000 0.00013 0.00018 0.74331 A29 2.37970 -0.00001 0.00000 -0.00282 -0.00348 2.37621 A30 1.38198 -0.00026 0.00000 0.01672 0.01685 1.39883 A31 1.40038 0.00035 0.00000 -0.01335 -0.01327 1.38710 A32 1.76681 0.00004 0.00000 0.01421 0.01414 1.78095 A33 1.25970 -0.00027 0.00000 -0.00682 -0.00675 1.25295 A34 2.12258 0.00053 0.00000 -0.00900 -0.00905 2.11353 A35 2.05392 0.00048 0.00000 0.00392 0.00395 2.05787 A36 2.08810 -0.00049 0.00000 -0.00803 -0.00802 2.08009 A37 2.00490 -0.00004 0.00000 0.00619 0.00620 2.01110 A38 1.84235 0.00006 0.00000 0.00097 0.00106 1.84341 A39 1.77442 -0.00054 0.00000 -0.00469 -0.00442 1.77000 A40 0.71402 -0.00052 0.00000 -0.00651 -0.00681 0.70720 A41 1.65292 0.00048 0.00000 0.00769 0.00778 1.66069 A42 1.23404 -0.00013 0.00000 -0.00128 -0.00116 1.23288 A43 2.20013 -0.00116 0.00000 -0.01191 -0.01160 2.18853 A44 2.23810 0.00029 0.00000 0.00875 0.00855 2.24665 A45 1.34131 0.00014 0.00000 -0.00562 -0.00606 1.33525 A46 1.49375 -0.00066 0.00000 -0.00512 -0.00437 1.48938 A47 2.08116 -0.00094 0.00000 -0.00759 -0.00696 2.07420 A48 2.16309 0.00089 0.00000 0.00941 0.00829 2.17138 A49 1.92880 0.00012 0.00000 -0.00276 -0.00217 1.92662 A50 1.97907 -0.00098 0.00000 -0.00128 -0.00128 1.97780 A51 2.11447 0.00010 0.00000 0.01043 0.00626 2.12074 A52 1.85763 0.00004 0.00000 -0.00016 -0.00016 1.85747 A53 1.93131 0.00013 0.00000 -0.00052 -0.00052 1.93079 A54 1.93101 -0.00020 0.00000 0.00266 0.00266 1.93367 A55 1.91030 0.00009 0.00000 0.00094 0.00094 1.91123 A56 1.92642 -0.00021 0.00000 -0.00457 -0.00457 1.92185 A57 1.90680 0.00015 0.00000 0.00154 0.00154 1.90834 A58 1.89061 0.00110 0.00000 0.00916 0.00710 1.89771 A59 1.94163 0.00013 0.00000 -0.00150 -0.00056 1.94107 A60 1.87312 -0.00101 0.00000 -0.01231 -0.01075 1.86236 A61 1.92529 0.00002 0.00000 0.00644 0.00676 1.93205 A62 1.91192 -0.00042 0.00000 -0.00378 -0.00376 1.90816 A63 1.92023 0.00014 0.00000 0.00152 0.00068 1.92090 A64 1.44339 -0.00053 0.00000 -0.11382 -0.11429 1.32911 D1 -0.03491 -0.00016 0.00000 -0.00109 -0.00100 -0.03592 D2 2.86815 -0.00006 0.00000 -0.00030 -0.00016 2.86799 D3 -2.90969 -0.00013 0.00000 0.00317 0.00334 -2.90635 D4 -0.00663 -0.00003 0.00000 0.00396 0.00418 -0.00245 D5 0.07859 -0.00030 0.00000 -0.01372 -0.01382 0.06478 D6 2.77041 0.00051 0.00000 -0.00142 -0.00148 2.76893 D7 -1.81594 -0.00018 0.00000 -0.01978 -0.01977 -1.83571 D8 -1.90844 -0.00027 0.00000 -0.03924 -0.03891 -1.94735 D9 2.95144 -0.00029 0.00000 -0.01737 -0.01753 2.93391 D10 -0.63994 0.00051 0.00000 -0.00507 -0.00519 -0.64512 D11 1.05691 -0.00018 0.00000 -0.02343 -0.02349 1.03342 D12 0.96440 -0.00027 0.00000 -0.04288 -0.04262 0.92178 D13 0.57524 0.00006 0.00000 0.03537 0.03615 0.61139 D14 -2.96569 0.00001 0.00000 -0.00220 -0.00195 -2.96764 D15 -1.02949 -0.00003 0.00000 -0.01379 -0.01351 -1.04300 D16 -0.94819 0.00006 0.00000 -0.02633 -0.02655 -0.97474 D17 -1.45326 -0.00056 0.00000 0.02868 0.02759 -1.42567 D18 -2.80617 0.00015 0.00000 0.03635 0.03718 -2.76899 D19 -0.06391 0.00010 0.00000 -0.00122 -0.00092 -0.06483 D20 1.87228 0.00006 0.00000 -0.01281 -0.01248 1.85981 D21 1.95359 0.00014 0.00000 -0.02535 -0.02552 1.92807 D22 1.44852 -0.00047 0.00000 0.02966 0.02862 1.47713 D23 -0.89345 0.00067 0.00000 0.04259 0.04269 -0.85076 D24 1.29728 0.00028 0.00000 0.02984 0.02987 1.32714 D25 0.90806 0.00060 0.00000 0.03198 0.03195 0.94001 D26 -1.36929 -0.00017 0.00000 0.02315 0.02423 -1.34506 D27 1.36443 0.00112 0.00000 0.00260 0.00336 1.36779 D28 -0.91292 0.00035 0.00000 -0.00624 -0.00436 -0.91728 D29 -2.44192 -0.00001 0.00000 0.13321 0.13280 -2.30912 D30 2.02130 -0.00131 0.00000 0.08018 0.07928 2.10059 D31 -0.39593 0.00044 0.00000 0.11837 0.11909 -0.27684 D32 1.25109 0.00051 0.00000 0.08893 0.08999 1.34108 D33 1.11500 0.00055 0.00000 0.08912 0.08953 1.20453 D34 -0.01795 -0.00015 0.00000 -0.03328 -0.03336 -0.05132 D35 -0.43648 0.00012 0.00000 -0.03225 -0.03219 -0.46867 D36 0.01335 -0.00051 0.00000 -0.04478 -0.04507 -0.03173 D37 -1.66685 -0.00010 0.00000 -0.03596 -0.03593 -1.70278 D38 2.00884 -0.00026 0.00000 -0.03279 -0.03313 1.97570 D39 -0.07281 -0.00028 0.00000 -0.05562 -0.05551 -0.12832 D40 -0.49134 0.00000 0.00000 -0.05459 -0.05434 -0.54568 D41 -0.04151 -0.00064 0.00000 -0.06713 -0.06722 -0.10873 D42 -1.72171 -0.00022 0.00000 -0.05831 -0.05807 -1.77979 D43 1.95398 -0.00039 0.00000 -0.05514 -0.05528 1.89870 D44 0.42331 0.00012 0.00000 -0.02499 -0.02512 0.39818 D45 0.00478 0.00040 0.00000 -0.02396 -0.02395 -0.01917 D46 0.45461 -0.00024 0.00000 -0.03649 -0.03683 0.41778 D47 -1.22559 0.00018 0.00000 -0.02767 -0.02769 -1.25328 D48 2.45010 0.00002 0.00000 -0.02450 -0.02489 2.42521 D49 1.74323 -0.00013 0.00000 -0.02545 -0.02551 1.71772 D50 1.32470 0.00014 0.00000 -0.02442 -0.02434 1.30036 D51 1.77453 -0.00050 0.00000 -0.03696 -0.03722 1.73731 D52 0.09433 -0.00008 0.00000 -0.02813 -0.02808 0.06625 D53 -2.51317 -0.00024 0.00000 -0.02496 -0.02528 -2.53845 D54 -1.96271 -0.00024 0.00000 -0.01949 -0.01945 -1.98216 D55 -2.38124 0.00003 0.00000 -0.01846 -0.01827 -2.39951 D56 -1.93141 -0.00061 0.00000 -0.03099 -0.03116 -1.96256 D57 2.67158 -0.00019 0.00000 -0.02217 -0.02201 2.64957 D58 0.06408 -0.00035 0.00000 -0.01900 -0.01922 0.04486 D59 2.76507 0.00051 0.00000 0.00305 0.00312 2.76820 D60 2.44134 0.00047 0.00000 0.01234 0.01246 2.45380 D61 2.62420 0.00042 0.00000 -0.00622 -0.00624 2.61796 D62 -1.42786 0.00051 0.00000 -0.00297 -0.00311 -1.43097 D63 1.16446 0.00057 0.00000 0.00230 0.00226 1.16672 D64 1.22539 -0.00065 0.00000 0.01986 0.02027 1.24566 D65 1.39604 -0.00024 0.00000 0.02825 0.02789 1.42394 D66 1.50727 -0.00049 0.00000 0.02937 0.02996 1.53723 D67 -0.83362 -0.00079 0.00000 0.01707 0.01781 -0.81582 D68 2.80209 -0.00063 0.00000 0.02169 0.02201 2.82410 D69 3.13419 -0.00025 0.00000 -0.04370 -0.04370 3.09049 D70 -1.07497 -0.00005 0.00000 -0.04296 -0.04296 -1.11793 D71 1.04095 0.00009 0.00000 -0.03958 -0.03958 1.00137 D72 -1.86451 0.00011 0.00000 0.12947 0.13106 -1.73345 D73 0.25442 0.00094 0.00000 0.14256 0.14384 0.39826 D74 2.35581 0.00056 0.00000 0.13574 0.13759 2.49340 D75 -0.86737 -0.00070 0.00000 -0.05745 -0.05328 -0.92065 D76 1.23119 0.00078 0.00000 -0.04263 -0.04015 1.19104 D77 -2.94073 0.00037 0.00000 -0.04218 -0.04001 -2.98075 Item Value Threshold Converged? Maximum Force 0.002316 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.255228 0.001800 NO RMS Displacement 0.044723 0.001200 NO Predicted change in Energy=-9.269750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220987 1.467892 0.016714 2 1 0 -2.215003 1.494466 -0.387066 3 6 0 -0.412324 0.362482 -0.271142 4 1 0 -0.826058 -0.435742 -0.857926 5 6 0 -0.675317 2.622234 0.516130 6 1 0 -1.260228 3.519428 0.554517 7 1 0 0.138756 2.573896 1.215465 8 6 0 0.938603 0.402091 -0.066550 9 1 0 1.374256 0.939248 0.747131 10 1 0 1.560860 -0.390809 -0.440154 11 6 0 0.729832 3.167213 -1.036116 12 6 0 1.523952 2.107565 -1.413332 13 1 0 1.151304 3.900684 -0.373999 14 1 0 2.501064 2.019286 -0.989885 15 8 0 -0.241608 3.659045 -1.942067 16 8 0 1.480823 1.500936 -2.658514 17 6 0 0.303388 4.571759 -2.928535 18 1 0 -0.511943 4.833555 -3.585407 19 1 0 0.685092 5.466910 -2.450837 20 1 0 1.097139 4.099776 -3.490946 21 6 0 0.222900 1.130486 -3.278030 22 1 0 0.054325 0.075061 -3.117164 23 1 0 -0.592701 1.710988 -2.881318 24 1 0 0.331020 1.318391 -4.337972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073225 0.000000 3 C 1.399546 2.131778 0.000000 4 H 2.131850 2.424166 1.073616 0.000000 5 C 1.371014 2.111459 2.407373 3.355886 0.000000 6 H 2.121220 2.428713 3.371493 4.222188 1.071705 7 H 2.123476 3.045235 2.721037 3.779912 1.074300 8 C 2.409708 3.352796 1.366905 2.107668 2.805938 9 H 2.747410 3.804925 2.135745 3.050932 2.662058 10 H 3.376710 4.220690 2.118836 2.423619 3.872131 11 C 2.793178 3.448392 3.123495 3.928591 2.163542 12 C 3.160523 3.925417 2.845888 3.507054 2.970604 13 H 3.420365 4.137883 3.869675 4.790483 2.400688 14 H 3.894990 4.783317 3.427743 4.136945 3.566655 15 O 3.097928 3.316282 3.699793 4.276006 2.702927 16 O 3.802331 4.338047 3.252635 3.509208 3.998077 17 C 4.542268 4.719226 5.029115 5.535172 4.077282 18 H 4.980533 4.927404 5.566396 5.941658 4.662535 19 H 5.070907 5.333856 5.657790 6.297797 4.329641 20 H 4.960262 5.233737 5.158778 5.585911 4.624001 21 C 3.613031 3.799149 3.167762 3.067619 4.174656 22 H 3.658906 3.823349 2.898313 2.477933 4.496810 23 H 2.975303 2.983293 2.943472 2.959226 3.518501 24 H 4.625404 4.703498 4.243280 4.065283 5.125917 6 7 8 9 10 6 H 0.000000 7 H 1.813295 0.000000 8 C 3.865019 2.645762 0.000000 9 H 3.692551 2.101873 1.067900 0.000000 10 H 4.923196 3.681430 1.074930 1.792629 0.000000 11 C 2.571869 2.402294 2.937609 2.925591 3.702067 12 C 3.690182 3.007791 2.250577 2.460686 2.681476 13 H 2.612084 2.304781 3.518511 3.174389 4.311499 14 H 4.333927 3.278973 2.430875 2.335253 2.644759 15 O 2.700002 3.360392 3.939316 4.152120 4.680380 16 O 4.680945 4.237936 2.867009 3.453299 2.916544 17 C 3.960296 4.603401 5.097116 5.277539 5.692131 18 H 4.407474 5.345825 5.841601 6.123256 6.440738 19 H 4.075428 4.702105 5.603703 5.585846 6.254814 20 H 4.718025 5.039555 5.042271 5.294057 5.448645 21 C 4.753434 4.720382 3.369924 4.190956 3.486835 22 H 5.203168 5.002298 3.192983 4.173945 3.106938 23 H 3.939671 4.250091 3.461361 4.198827 3.874876 24 H 5.595809 5.696834 4.410647 5.204841 4.430221 11 12 13 14 15 11 C 0.000000 12 C 1.376870 0.000000 13 H 1.074252 2.105791 0.000000 14 H 2.111193 1.068574 2.396002 0.000000 15 O 1.416453 2.409119 2.111262 3.334323 0.000000 16 O 2.443899 1.385763 3.329622 2.023339 2.852631 17 C 2.394964 3.139724 2.773979 3.886292 1.450236 18 H 3.289009 4.036558 3.734940 4.871864 2.037921 19 H 2.700378 3.614596 2.642664 4.161520 2.094277 20 H 2.651561 2.909907 3.123769 3.543269 2.094162 21 C 3.071060 2.474776 4.119384 3.348970 2.897271 22 H 3.787938 3.032148 4.833602 3.780458 3.783302 23 H 2.697120 2.606238 3.758054 3.639224 2.190978 24 H 3.805187 3.255672 4.801477 4.050930 3.398077 16 17 18 19 20 16 O 0.000000 17 C 3.299882 0.000000 18 H 3.992067 1.079251 0.000000 19 H 4.050342 1.084062 1.766715 0.000000 20 H 2.755744 1.081256 1.771017 1.766541 0.000000 21 C 1.450311 3.459911 3.787769 4.438744 3.102629 22 H 2.068424 4.507539 4.814891 5.469360 4.174387 23 H 2.096013 2.998202 3.201981 3.990617 2.988898 24 H 2.043514 3.545657 3.692332 4.571308 3.006741 21 22 23 24 21 C 0.000000 22 H 1.080841 0.000000 23 H 1.076833 1.774972 0.000000 24 H 1.081885 1.764313 1.768964 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.652038 1.055087 0.913130 2 1 0 1.497279 1.256068 1.955947 3 6 0 2.136948 -0.203677 0.540163 4 1 0 2.368887 -0.912518 1.312433 5 6 0 1.086182 1.889704 -0.015794 6 1 0 0.549604 2.761226 0.302145 7 1 0 1.483123 1.932623 -1.013149 8 6 0 2.058433 -0.636790 -0.753930 9 1 0 2.165574 0.027986 -1.582787 10 1 0 2.286501 -1.660016 -0.991561 11 6 0 -0.559742 0.695391 -0.754350 12 6 0 -0.166543 -0.581304 -1.087843 13 1 0 -0.694921 1.403945 -1.550400 14 1 0 0.048324 -0.803890 -2.110651 15 8 0 -1.394051 0.888510 0.373911 16 8 0 -0.572705 -1.725469 -0.419818 17 6 0 -2.798263 0.655690 0.096119 18 1 0 -3.319497 0.780828 1.032836 19 1 0 -3.169666 1.376053 -0.623830 20 1 0 -2.953457 -0.344170 -0.285077 21 6 0 -0.552103 -1.805425 1.028141 22 1 0 0.339540 -2.334293 1.333898 23 1 0 -0.584692 -0.825333 1.473032 24 1 0 -1.424255 -2.374892 1.320602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7232756 1.1822420 0.9120636 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 575.0471990874 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082815043 A.U. after 12 cycles Convg = 0.4200D-08 -V/T = 2.0025 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 -0.000561285 -0.000535242 -0.001483851 2 1 -0.000097373 -0.000152645 -0.000216021 3 6 -0.000984326 0.004033651 0.003065995 4 1 -0.000176989 0.000224414 0.000049366 5 6 0.002400418 -0.003838098 0.001289733 6 1 -0.000556016 0.000540442 0.000239115 7 1 -0.001129494 0.000632110 -0.001025538 8 6 0.002968123 -0.007191540 -0.001649005 9 1 -0.001068635 0.004592514 0.001673279 10 1 -0.001014900 -0.000388525 -0.000632000 11 6 0.001624936 -0.000494150 -0.000188975 12 6 -0.001641373 0.001002253 0.002683906 13 1 -0.000487371 -0.000328234 -0.000442604 14 1 0.000311324 0.000318720 0.000390872 15 8 0.000312191 0.002975605 0.000548161 16 8 -0.000777031 0.002288671 -0.004870918 17 6 0.000020044 -0.000584170 -0.000242679 18 1 -0.000070171 0.000133841 0.000070403 19 1 0.000071532 -0.000040143 -0.000028768 20 1 -0.000048498 -0.000465791 0.000135125 21 6 -0.000793745 -0.000984980 0.001865931 22 1 -0.001049271 0.000563317 -0.000682304 23 1 0.001888255 -0.002028585 -0.001719481 24 1 0.000859652 -0.000273438 0.001170258 ------------------------------------------------------------------- Cartesian Forces: Max 0.007191540 RMS 0.001744051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002723990 RMS 0.000700553 Search for a saddle point. Step number 49 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04503 -0.00122 0.00246 0.00611 0.00716 Eigenvalues --- 0.01010 0.01244 0.01461 0.01659 0.01758 Eigenvalues --- 0.01876 0.02248 0.02412 0.02493 0.02553 Eigenvalues --- 0.03002 0.03759 0.04056 0.04904 0.05539 Eigenvalues --- 0.06076 0.06249 0.06766 0.07548 0.07872 Eigenvalues --- 0.08086 0.09380 0.09854 0.10156 0.10698 Eigenvalues --- 0.11182 0.11618 0.11916 0.12934 0.13664 Eigenvalues --- 0.14168 0.14508 0.15512 0.16200 0.17005 Eigenvalues --- 0.21145 0.22181 0.26010 0.27865 0.28043 Eigenvalues --- 0.29652 0.29961 0.30479 0.31719 0.32513 Eigenvalues --- 0.33582 0.34804 0.37508 0.37731 0.39419 Eigenvalues --- 0.39727 0.39986 0.40310 0.40440 0.41115 Eigenvalues --- 0.42718 0.43891 0.46257 0.50082 0.79055 Eigenvalues --- 2.35151 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.41739 -0.34471 -0.30407 -0.29877 -0.25427 D6 R15 R17 D10 D18 1 -0.21580 -0.17506 -0.16528 -0.15458 0.14710 RFO step: Lambda0=1.309737149D-05 Lambda=-2.03999923D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.03822160 RMS(Int)= 0.00269976 Iteration 2 RMS(Cart)= 0.00302457 RMS(Int)= 0.00034499 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00034496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02810 0.00017 0.00000 -0.00010 -0.00010 2.02801 R2 2.64476 -0.00193 0.00000 -0.00451 -0.00407 2.64069 R3 2.59084 -0.00024 0.00000 0.00306 0.00320 2.59404 R4 2.02884 -0.00013 0.00000 0.00051 0.00051 2.02935 R5 2.58308 0.00027 0.00000 0.00408 0.00440 2.58748 R6 2.02523 0.00099 0.00000 0.00310 0.00339 2.02862 R7 2.03013 -0.00113 0.00000 -0.00532 -0.00512 2.02501 R8 4.08850 0.00034 0.00000 -0.02312 -0.02323 4.06528 R9 4.53664 0.00052 0.00000 0.00165 0.00144 4.53808 R10 4.86013 -0.00004 0.00000 -0.03874 -0.03876 4.82136 R11 4.53968 -0.00033 0.00000 -0.00910 -0.00928 4.53040 R12 2.01804 0.00258 0.00000 0.01618 0.01696 2.03499 R13 2.03132 -0.00043 0.00000 -0.00575 -0.00587 2.02545 R14 4.25297 0.00061 0.00000 0.02367 0.02384 4.27681 R15 4.59369 0.00033 0.00000 -0.00909 -0.00946 4.58423 R16 6.54102 0.00051 0.00000 0.23650 0.23615 6.77718 R17 4.65002 -0.00014 0.00000 -0.00182 -0.00239 4.64763 R18 5.06725 0.00056 0.00000 0.03876 0.03928 5.10654 R19 2.60191 -0.00091 0.00000 -0.00139 -0.00182 2.60008 R20 2.03004 -0.00099 0.00000 -0.00398 -0.00375 2.02629 R21 2.67671 0.00020 0.00000 0.00832 0.00832 2.68503 R22 2.01931 0.00023 0.00000 0.00337 0.00371 2.02303 R23 2.61871 0.00272 0.00000 -0.00053 -0.00061 2.61810 R24 2.74055 -0.00057 0.00000 -0.00206 -0.00206 2.73849 R25 2.74069 -0.00082 0.00000 -0.00841 -0.00827 2.73242 R26 2.03949 0.00004 0.00000 0.00052 0.00052 2.04001 R27 2.04858 -0.00002 0.00000 0.00009 0.00009 2.04867 R28 2.04328 0.00010 0.00000 -0.00103 -0.00103 2.04224 R29 2.04249 -0.00049 0.00000 -0.00103 -0.00103 2.04146 R30 2.03492 -0.00223 0.00000 -0.01048 -0.01009 2.02483 R31 2.04447 -0.00111 0.00000 -0.00111 -0.00111 2.04336 A1 2.06841 0.00030 0.00000 0.00553 0.00562 2.07403 A2 2.07697 0.00069 0.00000 0.00499 0.00509 2.08206 A3 2.10594 -0.00091 0.00000 -0.00710 -0.00739 2.09855 A4 2.06801 -0.00042 0.00000 -0.00195 -0.00192 2.06609 A5 2.11458 0.00051 0.00000 0.00537 0.00526 2.11984 A6 2.07625 -0.00006 0.00000 -0.00515 -0.00511 2.07115 A7 2.09519 -0.00038 0.00000 -0.00294 -0.00258 2.09261 A8 2.09536 0.00082 0.00000 0.00299 0.00302 2.09838 A9 1.78158 0.00076 0.00000 0.01173 0.01151 1.79309 A10 2.23463 0.00047 0.00000 0.00639 0.00577 2.24041 A11 2.01299 -0.00050 0.00000 -0.00339 -0.00373 2.00926 A12 1.55352 -0.00023 0.00000 0.00714 0.00719 1.56071 A13 1.25430 -0.00021 0.00000 -0.00801 -0.00783 1.24647 A14 2.13153 -0.00211 0.00000 -0.03148 -0.03154 2.09998 A15 2.09292 0.00028 0.00000 -0.00429 -0.00438 2.08853 A16 1.76139 0.00011 0.00000 -0.00865 -0.00910 1.75228 A17 2.21139 0.00009 0.00000 -0.00489 -0.00566 2.20573 A18 0.99084 0.00076 0.00000 0.00806 0.00850 0.99935 A19 1.98198 0.00209 0.00000 0.04147 0.04156 2.02354 A20 1.25830 -0.00026 0.00000 0.01028 0.01077 1.26907 A21 2.22671 -0.00109 0.00000 -0.07647 -0.07646 2.15025 A22 1.55742 0.00019 0.00000 -0.00239 -0.00205 1.55538 A23 1.82595 -0.00096 0.00000 0.03472 0.03436 1.86030 A24 0.85247 0.00000 0.00000 -0.03400 -0.03386 0.81861 A25 1.29107 -0.00011 0.00000 -0.03245 -0.03227 1.25880 A26 1.95766 -0.00070 0.00000 0.00494 0.00435 1.96201 A27 1.67189 0.00012 0.00000 -0.01739 -0.01696 1.65493 A28 0.74331 -0.00013 0.00000 0.00325 0.00327 0.74657 A29 2.37621 -0.00042 0.00000 0.00656 0.00534 2.38156 A30 1.39883 0.00037 0.00000 0.02660 0.02674 1.42557 A31 1.38710 -0.00045 0.00000 -0.03477 -0.03437 1.35273 A32 1.78095 -0.00037 0.00000 0.02525 0.02506 1.80601 A33 1.25295 0.00016 0.00000 -0.00331 -0.00313 1.24982 A34 2.11353 -0.00038 0.00000 -0.02502 -0.02519 2.08834 A35 2.05787 -0.00048 0.00000 -0.00073 -0.00059 2.05728 A36 2.08009 0.00143 0.00000 0.00640 0.00647 2.08656 A37 2.01110 -0.00095 0.00000 -0.00667 -0.00679 2.00431 A38 1.84341 0.00012 0.00000 -0.00771 -0.00818 1.83523 A39 1.77000 -0.00009 0.00000 0.03027 0.03090 1.80090 A40 0.70720 0.00086 0.00000 0.00832 0.00825 0.71546 A41 1.66069 -0.00097 0.00000 -0.03898 -0.03916 1.62153 A42 1.23288 0.00012 0.00000 0.00791 0.00860 1.24149 A43 2.18853 0.00074 0.00000 0.04594 0.04571 2.23424 A44 2.24665 -0.00002 0.00000 -0.01252 -0.01342 2.23323 A45 1.33525 -0.00003 0.00000 -0.02574 -0.02578 1.30947 A46 1.48938 -0.00010 0.00000 0.04220 0.04277 1.53214 A47 2.07420 -0.00027 0.00000 0.00128 0.00136 2.07556 A48 2.17138 0.00047 0.00000 -0.00682 -0.00697 2.16441 A49 1.92662 -0.00020 0.00000 0.00244 0.00255 1.92918 A50 1.97780 -0.00061 0.00000 0.00690 0.00690 1.98469 A51 2.12074 0.00004 0.00000 -0.00338 -0.00400 2.11673 A52 1.85747 0.00011 0.00000 -0.00133 -0.00133 1.85614 A53 1.93079 0.00018 0.00000 0.00059 0.00059 1.93138 A54 1.93367 -0.00074 0.00000 0.00076 0.00076 1.93443 A55 1.91123 0.00001 0.00000 -0.00130 -0.00130 1.90994 A56 1.92185 0.00023 0.00000 0.00016 0.00016 1.92201 A57 1.90834 0.00021 0.00000 0.00103 0.00103 1.90937 A58 1.89771 0.00132 0.00000 0.01485 0.01449 1.91220 A59 1.94107 0.00002 0.00000 0.01470 0.01491 1.95598 A60 1.86236 -0.00106 0.00000 -0.02689 -0.02668 1.83569 A61 1.93205 -0.00059 0.00000 -0.00597 -0.00604 1.92601 A62 1.90816 -0.00023 0.00000 -0.00326 -0.00321 1.90495 A63 1.92090 0.00053 0.00000 0.00581 0.00567 1.92658 A64 1.32911 0.00047 0.00000 -0.05354 -0.05348 1.27563 D1 -0.03592 -0.00009 0.00000 -0.00196 -0.00196 -0.03788 D2 2.86799 0.00005 0.00000 -0.01096 -0.01104 2.85695 D3 -2.90635 -0.00053 0.00000 -0.01703 -0.01696 -2.92331 D4 -0.00245 -0.00040 0.00000 -0.02604 -0.02603 -0.02848 D5 0.06478 -0.00002 0.00000 -0.01056 -0.01063 0.05414 D6 2.76893 -0.00031 0.00000 -0.02008 -0.02003 2.74891 D7 -1.83571 0.00028 0.00000 -0.00313 -0.00314 -1.83885 D8 -1.94735 0.00031 0.00000 -0.02524 -0.02527 -1.97261 D9 2.93391 0.00037 0.00000 0.00466 0.00450 2.93840 D10 -0.64512 0.00008 0.00000 -0.00486 -0.00489 -0.65002 D11 1.03342 0.00067 0.00000 0.01210 0.01199 1.04541 D12 0.92178 0.00070 0.00000 -0.01002 -0.01013 0.91165 D13 0.61139 -0.00119 0.00000 -0.01852 -0.01806 0.59333 D14 -2.96764 0.00003 0.00000 0.00707 0.00728 -2.96037 D15 -1.04300 0.00039 0.00000 0.01424 0.01448 -1.02852 D16 -0.97474 0.00071 0.00000 -0.00604 -0.00598 -0.98072 D17 -1.42567 -0.00099 0.00000 0.06110 0.06047 -1.36521 D18 -2.76899 -0.00111 0.00000 -0.02714 -0.02672 -2.79571 D19 -0.06483 0.00011 0.00000 -0.00154 -0.00139 -0.06623 D20 1.85981 0.00048 0.00000 0.00563 0.00581 1.86562 D21 1.92807 0.00080 0.00000 -0.01465 -0.01465 1.91342 D22 1.47713 -0.00091 0.00000 0.05249 0.05180 1.52893 D23 -0.85076 -0.00052 0.00000 0.04521 0.04546 -0.80530 D24 1.32714 0.00092 0.00000 0.04474 0.04509 1.37223 D25 0.94001 -0.00025 0.00000 0.04128 0.04131 0.98132 D26 -1.34506 -0.00081 0.00000 0.03659 0.03660 -1.30846 D27 1.36779 0.00155 0.00000 0.00416 0.00392 1.37171 D28 -0.91728 0.00099 0.00000 -0.00053 -0.00079 -0.91808 D29 -2.30912 -0.00127 0.00000 0.07533 0.07549 -2.23363 D30 2.10059 0.00061 0.00000 0.07851 0.07714 2.17773 D31 -0.27684 -0.00039 0.00000 0.04903 0.05011 -0.22673 D32 1.34108 0.00064 0.00000 0.02793 0.02805 1.36913 D33 1.20453 0.00009 0.00000 0.02629 0.02631 1.23084 D34 -0.05132 -0.00006 0.00000 -0.05568 -0.05586 -0.10718 D35 -0.46867 -0.00023 0.00000 -0.04411 -0.04345 -0.51212 D36 -0.03173 -0.00014 0.00000 -0.07517 -0.07483 -0.10656 D37 -1.70278 0.00015 0.00000 -0.03152 -0.03122 -1.73399 D38 1.97570 0.00023 0.00000 -0.02543 -0.02531 1.95040 D39 -0.12832 0.00003 0.00000 -0.08573 -0.08629 -0.21461 D40 -0.54568 -0.00014 0.00000 -0.07416 -0.07388 -0.61956 D41 -0.10873 -0.00005 0.00000 -0.10523 -0.10526 -0.21399 D42 -1.77979 0.00024 0.00000 -0.06158 -0.06164 -1.84143 D43 1.89870 0.00032 0.00000 -0.05548 -0.05573 1.84296 D44 0.39818 -0.00027 0.00000 -0.04520 -0.04571 0.35248 D45 -0.01917 -0.00044 0.00000 -0.03363 -0.03330 -0.05247 D46 0.41778 -0.00035 0.00000 -0.06470 -0.06468 0.35310 D47 -1.25328 -0.00006 0.00000 -0.02105 -0.02107 -1.27434 D48 2.42521 0.00002 0.00000 -0.01495 -0.01516 2.41005 D49 1.71772 -0.00031 0.00000 -0.03660 -0.03708 1.68064 D50 1.30036 -0.00047 0.00000 -0.02503 -0.02467 1.27569 D51 1.73731 -0.00039 0.00000 -0.05610 -0.05605 1.68126 D52 0.06625 -0.00010 0.00000 -0.01245 -0.01244 0.05382 D53 -2.53845 -0.00002 0.00000 -0.00635 -0.00653 -2.54497 D54 -1.98216 -0.00063 0.00000 -0.04064 -0.04097 -2.02313 D55 -2.39951 -0.00079 0.00000 -0.02907 -0.02857 -2.42808 D56 -1.96256 -0.00071 0.00000 -0.06014 -0.05995 -2.02251 D57 2.64957 -0.00041 0.00000 -0.01649 -0.01633 2.63324 D58 0.04486 -0.00033 0.00000 -0.01039 -0.01042 0.03444 D59 2.76820 0.00082 0.00000 0.00819 0.00820 2.77640 D60 2.45380 0.00098 0.00000 0.01656 0.01697 2.47077 D61 2.61796 0.00001 0.00000 -0.01522 -0.01500 2.60296 D62 -1.43097 0.00067 0.00000 0.00485 0.00443 -1.42654 D63 1.16672 0.00048 0.00000 0.00261 0.00239 1.16912 D64 1.24566 -0.00043 0.00000 0.01814 0.01854 1.26421 D65 1.42394 -0.00089 0.00000 -0.01170 -0.01268 1.41126 D66 1.53723 -0.00065 0.00000 0.02255 0.02280 1.56003 D67 -0.81582 -0.00080 0.00000 0.00582 0.00638 -0.80943 D68 2.82410 -0.00068 0.00000 0.01151 0.01189 2.83600 D69 3.09049 0.00013 0.00000 0.01460 0.01460 3.10508 D70 -1.11793 0.00031 0.00000 0.01258 0.01258 -1.10535 D71 1.00137 0.00020 0.00000 0.01479 0.01479 1.01616 D72 -1.73345 0.00033 0.00000 0.06614 0.06626 -1.66719 D73 0.39826 0.00048 0.00000 0.07811 0.07856 0.47682 D74 2.49340 0.00048 0.00000 0.07684 0.07715 2.57055 D75 -0.92065 -0.00030 0.00000 -0.01986 -0.01931 -0.93996 D76 1.19104 0.00098 0.00000 0.00479 0.00518 1.19621 D77 -2.98075 0.00066 0.00000 0.00065 0.00094 -2.97981 Item Value Threshold Converged? Maximum Force 0.002724 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.185154 0.001800 NO RMS Displacement 0.039421 0.001200 NO Predicted change in Energy=-8.648631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212581 1.439131 -0.006596 2 1 0 -2.200316 1.442915 -0.426201 3 6 0 -0.385210 0.337573 -0.240552 4 1 0 -0.779839 -0.486463 -0.804880 5 6 0 -0.684558 2.609572 0.478781 6 1 0 -1.278211 3.503982 0.481106 7 1 0 0.105161 2.585814 1.202719 8 6 0 0.965861 0.400608 -0.027401 9 1 0 1.362529 1.002738 0.772441 10 1 0 1.594752 -0.396709 -0.370307 11 6 0 0.740812 3.151980 -1.038452 12 6 0 1.522119 2.088699 -1.428461 13 1 0 1.171912 3.873056 -0.372153 14 1 0 2.506149 1.991382 -1.018258 15 8 0 -0.231007 3.673297 -1.934351 16 8 0 1.456159 1.496129 -2.679044 17 6 0 0.313332 4.590411 -2.915480 18 1 0 -0.510444 4.880878 -3.549832 19 1 0 0.723101 5.469577 -2.431284 20 1 0 1.084123 4.111983 -3.502779 21 6 0 0.187024 1.156052 -3.282680 22 1 0 -0.043655 0.120216 -3.080512 23 1 0 -0.605631 1.788708 -2.936928 24 1 0 0.335558 1.285315 -4.345899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073174 0.000000 3 C 1.397394 2.133274 0.000000 4 H 2.128952 2.425624 1.073887 0.000000 5 C 1.372709 2.116035 2.401880 3.352953 0.000000 6 H 2.122680 2.433410 3.368143 4.222060 1.073499 7 H 2.124563 3.045459 2.716263 3.775257 1.071591 8 C 2.413415 3.357100 1.369233 2.106855 2.803501 9 H 2.725533 3.784754 2.126780 3.048836 2.618915 10 H 3.373976 4.217806 2.115717 2.415697 3.867031 11 C 2.795411 3.456297 3.134559 3.950342 2.151251 12 C 3.149956 3.908718 2.848767 3.509889 2.962820 13 H 3.426868 4.156973 3.865435 4.796039 2.401449 14 H 3.893250 4.775161 3.420508 4.121040 3.578253 15 O 3.109859 3.335760 3.744301 4.345172 2.675897 16 O 3.777221 4.295106 3.267895 3.527442 3.974202 17 C 4.551987 4.735153 5.072459 5.605739 4.054691 18 H 4.989302 4.942907 5.622156 6.034541 4.628052 19 H 5.086302 5.364768 5.689036 6.354403 4.316204 20 H 4.964099 5.232283 5.200696 5.647895 4.608502 21 C 3.573759 3.733785 3.201860 3.126048 4.125647 22 H 3.543287 3.666890 2.868672 2.467494 4.390468 23 H 3.012878 2.994385 3.069987 3.122880 3.513846 24 H 4.609766 4.671137 4.274529 4.113651 5.106058 6 7 8 9 10 6 H 0.000000 7 H 1.810380 0.000000 8 C 3.863336 2.651249 0.000000 9 H 3.648919 2.066941 1.076872 0.000000 10 H 4.918762 3.686290 1.071823 1.821607 0.000000 11 C 2.551356 2.397383 2.939884 2.878386 3.710637 12 C 3.673054 3.029522 2.263193 2.459421 2.702262 13 H 2.620566 2.296774 3.495597 3.095990 4.290652 14 H 4.342515 3.324280 2.425871 2.343478 2.636943 15 O 2.638132 3.337190 3.972334 4.122858 4.727005 16 O 4.636249 4.252140 2.910630 3.487828 2.988698 17 C 3.905143 4.584901 5.130423 5.250998 5.743807 18 H 4.328253 5.313476 5.887258 6.101643 6.511080 19 H 4.043616 4.680163 5.615338 5.534019 6.278592 20 H 4.671362 5.042744 5.085915 5.293620 5.513749 21 C 4.671807 4.708474 3.431344 4.224846 3.588131 22 H 5.065484 4.944430 3.227882 4.195407 3.208863 23 H 3.882974 4.275194 3.586328 4.272098 4.025578 24 H 5.552181 5.703643 4.453023 5.227995 4.496678 11 12 13 14 15 11 C 0.000000 12 C 1.375905 0.000000 13 H 1.072265 2.102942 0.000000 14 H 2.112773 1.070539 2.395483 0.000000 15 O 1.420858 2.416676 2.109158 3.340671 0.000000 16 O 2.438258 1.385440 3.324503 2.026318 2.853271 17 C 2.403135 3.151342 2.778538 3.893950 1.449144 18 H 3.295718 4.053121 3.734122 4.884453 2.036202 19 H 2.703988 3.615856 2.643924 4.156169 2.093773 20 H 2.666903 2.930582 3.140957 3.562576 2.093317 21 C 3.054009 2.467881 4.101620 3.347197 2.886047 22 H 3.738581 3.009292 4.785041 3.775666 3.738070 23 H 2.697337 2.625411 3.752630 3.661358 2.167298 24 H 3.819408 3.250353 4.815242 4.035244 3.440787 16 17 18 19 20 16 O 0.000000 17 C 3.307044 0.000000 18 H 4.010277 1.079528 0.000000 19 H 4.048091 1.084107 1.766168 0.000000 20 H 2.767605 1.080709 1.770892 1.766776 0.000000 21 C 1.445937 3.456243 3.798969 4.429306 3.096895 22 H 2.074549 4.487463 4.806460 5.442892 4.169459 23 H 2.098352 2.948643 3.153765 3.945884 2.927979 24 H 2.019554 3.601424 3.778560 4.617790 3.043231 21 22 23 24 21 C 0.000000 22 H 1.080296 0.000000 23 H 1.071494 1.766436 0.000000 24 H 1.081298 1.761381 1.767609 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.635046 1.042880 0.931439 2 1 0 1.478135 1.210218 1.979809 3 6 0 2.171641 -0.178985 0.516928 4 1 0 2.442644 -0.898159 1.266982 5 6 0 1.041435 1.881575 0.021194 6 1 0 0.469240 2.723165 0.362836 7 1 0 1.443556 1.976056 -0.967582 8 6 0 2.093669 -0.587933 -0.787480 9 1 0 2.142491 0.132059 -1.586781 10 1 0 2.361280 -1.593329 -1.045098 11 6 0 -0.560282 0.676463 -0.759889 12 6 0 -0.150641 -0.597679 -1.079060 13 1 0 -0.692428 1.376147 -1.561595 14 1 0 0.068492 -0.830349 -2.100773 15 8 0 -1.416638 0.878403 0.355777 16 8 0 -0.552930 -1.734664 -0.397244 17 6 0 -2.815528 0.631742 0.068920 18 1 0 -3.347000 0.781885 0.996484 19 1 0 -3.182580 1.330503 -0.674244 20 1 0 -2.963012 -0.378757 -0.284735 21 6 0 -0.546932 -1.785049 1.047802 22 1 0 0.373047 -2.236113 1.390176 23 1 0 -0.671501 -0.814767 1.484992 24 1 0 -1.376268 -2.426556 1.312141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7386644 1.1690314 0.9108003 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.8029647906 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082950860 A.U. after 12 cycles Convg = 0.7137D-08 -V/T = 2.0025 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 0.000886278 0.000543543 0.001675194 2 1 0.000234336 -0.000075693 -0.000340503 3 6 0.000019399 0.001448052 -0.001011607 4 1 -0.000378519 0.000006561 0.000093184 5 6 -0.001362783 -0.001201800 -0.000567591 6 1 0.000196279 -0.000633057 0.000187298 7 1 0.000459294 -0.000056813 0.000257574 8 6 -0.002229091 0.001831064 0.002989040 9 1 0.000366027 -0.002303032 -0.003975999 10 1 0.001815534 -0.000887204 0.000987307 11 6 -0.002564392 0.000855434 -0.000781109 12 6 0.001802879 0.001045036 0.001912720 13 1 0.000264965 0.000472631 0.000715823 14 1 -0.001114402 0.000512917 -0.000520399 15 8 0.001489637 0.001972519 0.001518420 16 8 -0.000190833 0.001789537 0.000759023 17 6 0.000108868 -0.000344053 0.000062853 18 1 0.000131741 0.000036131 0.000050570 19 1 0.000213227 -0.000067245 -0.000066032 20 1 0.000359008 -0.000501017 -0.000087364 21 6 0.001023784 -0.004653354 -0.004635133 22 1 -0.000002877 -0.000044935 -0.000000140 23 1 0.000125889 0.000933381 0.000639746 24 1 -0.001654245 -0.000678606 0.000137126 ------------------------------------------------------------------- Cartesian Forces: Max 0.004653354 RMS 0.001370849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002938483 RMS 0.000812638 Search for a saddle point. Step number 50 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04508 -0.00136 0.00243 0.00634 0.00713 Eigenvalues --- 0.01009 0.01289 0.01462 0.01660 0.01764 Eigenvalues --- 0.01873 0.02246 0.02422 0.02542 0.02697 Eigenvalues --- 0.03012 0.03759 0.04043 0.04898 0.05508 Eigenvalues --- 0.06122 0.06318 0.06751 0.07568 0.07915 Eigenvalues --- 0.08020 0.09404 0.09930 0.10156 0.10699 Eigenvalues --- 0.11179 0.11537 0.11999 0.12909 0.13658 Eigenvalues --- 0.14187 0.14477 0.15299 0.16159 0.17042 Eigenvalues --- 0.21110 0.22179 0.25713 0.27772 0.28217 Eigenvalues --- 0.29545 0.30086 0.30398 0.31607 0.32615 Eigenvalues --- 0.33566 0.34784 0.37474 0.37729 0.39420 Eigenvalues --- 0.39729 0.39986 0.40311 0.40440 0.41103 Eigenvalues --- 0.42739 0.43899 0.46223 0.49945 0.79055 Eigenvalues --- 2.35101 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.41801 -0.34515 -0.30473 -0.29781 -0.25338 D6 R15 R17 D10 D57 1 -0.21637 -0.17679 -0.16310 -0.15526 -0.14525 RFO step: Lambda0=1.374020161D-07 Lambda=-1.61593658D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.03551532 RMS(Int)= 0.00430324 Iteration 2 RMS(Cart)= 0.00503277 RMS(Int)= 0.00034247 Iteration 3 RMS(Cart)= 0.00001518 RMS(Int)= 0.00034222 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02801 -0.00008 0.00000 -0.00013 -0.00013 2.02787 R2 2.64069 -0.00030 0.00000 0.00176 0.00208 2.64277 R3 2.59404 -0.00104 0.00000 -0.00250 -0.00234 2.59171 R4 2.02935 0.00009 0.00000 -0.00076 -0.00076 2.02859 R5 2.58748 -0.00011 0.00000 0.00066 0.00082 2.58830 R6 2.02862 -0.00025 0.00000 -0.00106 -0.00075 2.02786 R7 2.02501 0.00034 0.00000 0.00164 0.00188 2.02689 R8 4.06528 -0.00003 0.00000 0.00672 0.00656 4.07184 R9 4.53808 0.00049 0.00000 0.02313 0.02309 4.56117 R10 4.82136 -0.00026 0.00000 0.00635 0.00635 4.82772 R11 4.53040 0.00018 0.00000 -0.00303 -0.00324 4.52716 R12 2.03499 -0.00294 0.00000 -0.01395 -0.01385 2.02114 R13 2.02545 0.00110 0.00000 0.00382 0.00390 2.02935 R14 4.27681 0.00023 0.00000 -0.00502 -0.00480 4.27201 R15 4.58423 0.00020 0.00000 -0.01940 -0.01921 4.56502 R16 6.77718 0.00054 0.00000 0.26145 0.26083 7.03801 R17 4.64763 -0.00144 0.00000 0.05488 0.05434 4.70197 R18 5.10654 0.00077 0.00000 0.02258 0.02302 5.12955 R19 2.60008 0.00144 0.00000 0.00135 0.00103 2.60111 R20 2.02629 0.00060 0.00000 0.00312 0.00326 2.02955 R21 2.68503 -0.00210 0.00000 -0.00230 -0.00230 2.68273 R22 2.02303 -0.00134 0.00000 -0.00026 0.00003 2.02305 R23 2.61810 0.00212 0.00000 -0.00517 -0.00531 2.61279 R24 2.73849 -0.00022 0.00000 -0.00013 -0.00013 2.73836 R25 2.73242 0.00253 0.00000 0.01054 0.01069 2.74311 R26 2.04001 -0.00012 0.00000 -0.00047 -0.00047 2.03954 R27 2.04867 0.00000 0.00000 0.00021 0.00021 2.04887 R28 2.04224 0.00053 0.00000 0.00078 0.00078 2.04302 R29 2.04146 0.00004 0.00000 -0.00113 -0.00113 2.04034 R30 2.02483 0.00217 0.00000 0.01325 0.01391 2.03874 R31 2.04336 -0.00044 0.00000 0.00090 0.00090 2.04426 A1 2.07403 -0.00039 0.00000 -0.00378 -0.00381 2.07022 A2 2.08206 -0.00001 0.00000 -0.00049 -0.00047 2.08159 A3 2.09855 0.00045 0.00000 0.00132 0.00121 2.09976 A4 2.06609 0.00003 0.00000 0.00189 0.00191 2.06801 A5 2.11984 -0.00044 0.00000 -0.00613 -0.00624 2.11361 A6 2.07115 0.00051 0.00000 0.00403 0.00408 2.07523 A7 2.09261 -0.00002 0.00000 -0.00044 -0.00047 2.09214 A8 2.09838 0.00004 0.00000 -0.00071 -0.00056 2.09782 A9 1.79309 0.00014 0.00000 0.00298 0.00292 1.79601 A10 2.24041 0.00019 0.00000 -0.00430 -0.00483 2.23558 A11 2.00926 -0.00007 0.00000 0.00190 0.00184 2.01110 A12 1.56071 0.00003 0.00000 0.01854 0.01867 1.57939 A13 1.24647 -0.00016 0.00000 -0.01769 -0.01761 1.22887 A14 2.09998 0.00066 0.00000 0.01941 0.01917 2.11916 A15 2.08853 0.00070 0.00000 -0.00218 -0.00213 2.08641 A16 1.75228 0.00011 0.00000 -0.00884 -0.00915 1.74313 A17 2.20573 -0.00024 0.00000 -0.00464 -0.00566 2.20007 A18 0.99935 0.00013 0.00000 0.00663 0.00696 1.00631 A19 2.02354 -0.00133 0.00000 -0.03302 -0.03348 1.99007 A20 1.26907 -0.00048 0.00000 0.04154 0.04178 1.31085 A21 2.15025 0.00143 0.00000 0.01666 0.01671 2.16696 A22 1.55538 0.00000 0.00000 -0.00689 -0.00658 1.54880 A23 1.86030 -0.00072 0.00000 0.02434 0.02397 1.88427 A24 0.81861 0.00060 0.00000 -0.02363 -0.02384 0.79477 A25 1.25880 0.00014 0.00000 -0.02517 -0.02557 1.23323 A26 1.96201 -0.00038 0.00000 0.00309 0.00262 1.96463 A27 1.65493 0.00050 0.00000 -0.00727 -0.00700 1.64793 A28 0.74657 0.00001 0.00000 0.00015 0.00025 0.74683 A29 2.38156 -0.00041 0.00000 -0.00236 -0.00337 2.37818 A30 1.42557 0.00025 0.00000 0.02484 0.02499 1.45056 A31 1.35273 0.00019 0.00000 -0.01878 -0.01843 1.33431 A32 1.80601 -0.00035 0.00000 0.02102 0.02093 1.82694 A33 1.24982 -0.00004 0.00000 -0.00610 -0.00596 1.24386 A34 2.08834 0.00037 0.00000 -0.01346 -0.01357 2.07477 A35 2.05728 -0.00027 0.00000 -0.00067 -0.00047 2.05681 A36 2.08656 0.00078 0.00000 -0.00158 -0.00161 2.08495 A37 2.00431 -0.00073 0.00000 0.00004 -0.00005 2.00426 A38 1.83523 -0.00022 0.00000 -0.00995 -0.01047 1.82476 A39 1.80090 -0.00052 0.00000 0.01236 0.01284 1.81374 A40 0.71546 -0.00067 0.00000 -0.01488 -0.01493 0.70053 A41 1.62153 0.00026 0.00000 -0.01506 -0.01541 1.60613 A42 1.24149 0.00012 0.00000 0.00724 0.00735 1.24884 A43 2.23424 -0.00125 0.00000 0.00643 0.00678 2.24102 A44 2.23323 -0.00005 0.00000 -0.01236 -0.01359 2.21964 A45 1.30947 0.00005 0.00000 -0.02486 -0.02466 1.28481 A46 1.53214 -0.00063 0.00000 0.02474 0.02536 1.55750 A47 2.07556 -0.00062 0.00000 0.00361 0.00382 2.07938 A48 2.16441 0.00118 0.00000 0.00905 0.00899 2.17340 A49 1.92918 -0.00042 0.00000 -0.01119 -0.01127 1.91790 A50 1.98469 -0.00287 0.00000 -0.00237 -0.00237 1.98232 A51 2.11673 0.00179 0.00000 0.04719 0.04704 2.16378 A52 1.85614 0.00025 0.00000 0.00136 0.00136 1.85750 A53 1.93138 0.00020 0.00000 -0.00018 -0.00018 1.93120 A54 1.93443 -0.00062 0.00000 0.00238 0.00238 1.93680 A55 1.90994 0.00007 0.00000 0.00017 0.00017 1.91011 A56 1.92201 0.00013 0.00000 -0.00003 -0.00003 1.92198 A57 1.90937 -0.00001 0.00000 -0.00357 -0.00357 1.90580 A58 1.91220 0.00037 0.00000 -0.00673 -0.00777 1.90443 A59 1.95598 -0.00277 0.00000 -0.01350 -0.01189 1.94409 A60 1.83569 0.00261 0.00000 0.01106 0.01124 1.84693 A61 1.92601 0.00059 0.00000 0.00400 0.00342 1.92943 A62 1.90495 -0.00050 0.00000 0.00248 0.00250 1.90745 A63 1.92658 -0.00020 0.00000 0.00315 0.00288 1.92946 A64 1.27563 0.00127 0.00000 -0.04926 -0.04937 1.22625 D1 -0.03788 -0.00035 0.00000 -0.01057 -0.01058 -0.04846 D2 2.85695 0.00018 0.00000 -0.01095 -0.01109 2.84586 D3 -2.92331 -0.00056 0.00000 0.00251 0.00262 -2.92069 D4 -0.02848 -0.00003 0.00000 0.00212 0.00210 -0.02638 D5 0.05414 0.00020 0.00000 0.00667 0.00650 0.06064 D6 2.74891 0.00005 0.00000 0.00902 0.00902 2.75793 D7 -1.83885 0.00019 0.00000 0.00422 0.00412 -1.83473 D8 -1.97261 -0.00002 0.00000 -0.01877 -0.01865 -1.99127 D9 2.93840 0.00036 0.00000 -0.00694 -0.00727 2.93113 D10 -0.65002 0.00021 0.00000 -0.00459 -0.00474 -0.65476 D11 1.04541 0.00035 0.00000 -0.00939 -0.00964 1.03576 D12 0.91165 0.00013 0.00000 -0.03238 -0.03242 0.87923 D13 0.59333 -0.00033 0.00000 0.02211 0.02247 0.61580 D14 -2.96037 -0.00054 0.00000 -0.02920 -0.02887 -2.98924 D15 -1.02852 -0.00023 0.00000 -0.01765 -0.01732 -1.04584 D16 -0.98072 -0.00003 0.00000 -0.04658 -0.04649 -1.02721 D17 -1.36521 -0.00186 0.00000 0.00777 0.00746 -1.35774 D18 -2.79571 0.00013 0.00000 0.02142 0.02164 -2.77407 D19 -0.06623 -0.00008 0.00000 -0.02989 -0.02969 -0.09592 D20 1.86562 0.00023 0.00000 -0.01833 -0.01815 1.84747 D21 1.91342 0.00044 0.00000 -0.04726 -0.04732 1.86610 D22 1.52893 -0.00140 0.00000 0.00708 0.00664 1.53557 D23 -0.80530 -0.00002 0.00000 0.04695 0.04730 -0.75799 D24 1.37223 0.00100 0.00000 0.04225 0.04254 1.41477 D25 0.98132 0.00014 0.00000 0.05201 0.05204 1.03336 D26 -1.30846 -0.00083 0.00000 0.03988 0.04002 -1.26844 D27 1.37171 0.00185 0.00000 0.03298 0.03342 1.40513 D28 -0.91808 0.00089 0.00000 0.02085 0.02140 -0.89667 D29 -2.23363 -0.00074 0.00000 0.06330 0.06350 -2.17013 D30 2.17773 -0.00098 0.00000 0.04298 0.04303 2.22076 D31 -0.22673 0.00052 0.00000 0.04701 0.04791 -0.17882 D32 1.36913 0.00128 0.00000 0.03901 0.03974 1.40887 D33 1.23084 0.00082 0.00000 0.02222 0.02240 1.25325 D34 -0.10718 0.00001 0.00000 -0.05257 -0.05271 -0.15989 D35 -0.51212 0.00040 0.00000 -0.03948 -0.03950 -0.55162 D36 -0.10656 -0.00044 0.00000 -0.07802 -0.07772 -0.18428 D37 -1.73399 0.00002 0.00000 -0.03871 -0.03853 -1.77252 D38 1.95040 -0.00012 0.00000 -0.03857 -0.03855 1.91184 D39 -0.21461 0.00008 0.00000 -0.07968 -0.07974 -0.29435 D40 -0.61956 0.00046 0.00000 -0.06659 -0.06653 -0.68608 D41 -0.21399 -0.00038 0.00000 -0.10514 -0.10475 -0.31874 D42 -1.84143 0.00009 0.00000 -0.06583 -0.06556 -1.90699 D43 1.84296 -0.00006 0.00000 -0.06568 -0.06558 1.77738 D44 0.35248 0.00004 0.00000 -0.04330 -0.04365 0.30883 D45 -0.05247 0.00042 0.00000 -0.03021 -0.03043 -0.08290 D46 0.35310 -0.00042 0.00000 -0.06875 -0.06866 0.28444 D47 -1.27434 0.00005 0.00000 -0.02944 -0.02946 -1.30381 D48 2.41005 -0.00010 0.00000 -0.02930 -0.02949 2.38056 D49 1.68064 -0.00021 0.00000 -0.04011 -0.04039 1.64025 D50 1.27569 0.00018 0.00000 -0.02702 -0.02718 1.24851 D51 1.68126 -0.00066 0.00000 -0.06557 -0.06540 1.61586 D52 0.05382 -0.00020 0.00000 -0.02626 -0.02621 0.02761 D53 -2.54497 -0.00034 0.00000 -0.02611 -0.02623 -2.57121 D54 -2.02313 -0.00086 0.00000 -0.04430 -0.04443 -2.06756 D55 -2.42808 -0.00047 0.00000 -0.03121 -0.03122 -2.45929 D56 -2.02251 -0.00131 0.00000 -0.06975 -0.06944 -2.09195 D57 2.63324 -0.00085 0.00000 -0.03045 -0.03025 2.60299 D58 0.03444 -0.00099 0.00000 -0.03030 -0.03027 0.00417 D59 2.77640 0.00066 0.00000 0.00327 0.00331 2.77970 D60 2.47077 0.00100 0.00000 0.01567 0.01601 2.48678 D61 2.60296 0.00007 0.00000 -0.01556 -0.01552 2.58744 D62 -1.42654 0.00086 0.00000 0.00133 0.00100 -1.42554 D63 1.16912 0.00035 0.00000 -0.00294 -0.00304 1.16608 D64 1.26421 -0.00103 0.00000 0.03096 0.03087 1.29508 D65 1.41126 -0.00055 0.00000 0.02151 0.02131 1.43257 D66 1.56003 -0.00091 0.00000 0.03949 0.03916 1.59920 D67 -0.80943 -0.00101 0.00000 0.02765 0.02770 -0.78173 D68 2.83600 -0.00104 0.00000 0.02437 0.02424 2.86024 D69 3.10508 0.00001 0.00000 0.02074 0.02075 3.12583 D70 -1.10535 0.00035 0.00000 0.02166 0.02166 -1.08369 D71 1.01616 0.00004 0.00000 0.01863 0.01863 1.03479 D72 -1.66719 0.00071 0.00000 0.06055 0.06053 -1.60666 D73 0.47682 -0.00016 0.00000 0.05163 0.05148 0.52830 D74 2.57055 -0.00030 0.00000 0.05498 0.05539 2.62594 D75 -0.93996 0.00074 0.00000 0.01479 0.01613 -0.92383 D76 1.19621 -0.00029 0.00000 -0.00039 0.00043 1.19664 D77 -2.97981 -0.00065 0.00000 0.00738 0.00771 -2.97209 Item Value Threshold Converged? Maximum Force 0.002938 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.205494 0.001800 NO RMS Displacement 0.037956 0.001200 NO Predicted change in Energy=-6.170554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207754 1.421770 -0.003354 2 1 0 -2.187885 1.405764 -0.439974 3 6 0 -0.360536 0.330221 -0.219058 4 1 0 -0.735803 -0.506894 -0.776538 5 6 0 -0.703587 2.606395 0.469315 6 1 0 -1.310641 3.491080 0.450334 7 1 0 0.079932 2.605231 1.201799 8 6 0 0.987292 0.425615 0.005110 9 1 0 1.379063 1.020414 0.803014 10 1 0 1.632872 -0.376517 -0.299922 11 6 0 0.739005 3.150155 -1.036038 12 6 0 1.505026 2.081762 -1.443916 13 1 0 1.184344 3.858851 -0.363076 14 1 0 2.499784 1.977657 -1.062205 15 8 0 -0.227350 3.694961 -1.921886 16 8 0 1.411948 1.479151 -2.684827 17 6 0 0.329658 4.616243 -2.891838 18 1 0 -0.492960 4.944107 -3.508807 19 1 0 0.772202 5.472610 -2.395533 20 1 0 1.080225 4.130791 -3.499956 21 6 0 0.156528 1.139629 -3.329624 22 1 0 -0.110854 0.125966 -3.071271 23 1 0 -0.628929 1.822534 -3.045670 24 1 0 0.345562 1.199343 -4.393081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073103 0.000000 3 C 1.398494 2.131854 0.000000 4 H 2.130797 2.424887 1.073485 0.000000 5 C 1.371473 2.114584 2.402605 3.353469 0.000000 6 H 2.120958 2.431204 3.367761 4.221309 1.073099 7 H 2.123937 3.045838 2.718182 3.776844 1.072584 8 C 2.410524 3.352692 1.369668 2.109407 2.798278 9 H 2.739150 3.796924 2.132417 3.049641 2.638962 10 H 3.375047 4.218332 2.116528 2.419665 3.866332 11 C 2.800647 3.459029 3.135040 3.951759 2.154723 12 C 3.141653 3.886189 2.836987 3.488244 2.968781 13 H 3.433787 4.170788 3.854688 4.787237 2.413669 14 H 3.895641 4.763242 3.406813 4.089453 3.605891 15 O 3.131989 3.358599 3.773438 4.384738 2.670134 16 O 3.749190 4.243059 3.246807 3.492674 3.961663 17 C 4.572924 4.759920 5.098050 5.644133 4.050239 18 H 5.020556 4.981002 5.668151 6.102268 4.618951 19 H 5.104121 5.396810 5.697745 6.375711 4.312828 20 H 4.979946 5.241164 5.223449 5.676538 4.610951 21 C 3.606236 3.730574 3.255475 3.166313 4.162107 22 H 3.506339 3.588267 2.870398 2.461072 4.363440 23 H 3.122713 3.064914 3.207612 3.253709 3.602101 24 H 4.661756 4.699789 4.321623 4.142461 5.169468 6 7 8 9 10 6 H 0.000000 7 H 1.811938 0.000000 8 C 3.856916 2.646903 0.000000 9 H 3.669207 2.087681 1.069544 0.000000 10 H 4.917871 3.682065 1.073886 1.797861 0.000000 11 C 2.554717 2.395670 2.927244 2.885755 3.711910 12 C 3.674553 3.050364 2.260652 2.488177 2.714443 13 H 2.649875 2.289131 3.458540 3.074801 4.259519 14 H 4.370075 3.372721 2.415705 2.377262 2.621974 15 O 2.615819 3.322550 3.984632 4.142323 4.761105 16 O 4.614063 4.260068 2.919936 3.518033 3.029865 17 C 3.889304 4.567756 5.136746 5.261480 5.774430 18 H 4.295891 5.290402 5.912320 6.123042 6.566973 19 H 4.045200 4.652085 5.592987 5.515526 6.272529 20 H 4.661572 5.043254 5.101221 5.317828 5.555309 21 C 4.687215 4.763155 3.510048 4.311323 3.695589 22 H 5.016491 4.943913 3.280219 4.246172 3.312619 23 H 3.933297 4.376767 3.724354 4.414499 4.182188 24 H 5.608363 5.774925 4.511603 5.300901 4.571045 11 12 13 14 15 11 C 0.000000 12 C 1.376450 0.000000 13 H 1.073990 2.104542 0.000000 14 H 2.115604 1.070554 2.399594 0.000000 15 O 1.419641 2.414951 2.109414 3.335482 0.000000 16 O 2.442051 1.382629 3.332462 2.016134 2.859929 17 C 2.400203 3.146675 2.774666 3.875453 1.449078 18 H 3.294023 4.055705 3.726494 4.872597 2.036967 19 H 2.691305 3.597284 2.627729 4.120315 2.093676 20 H 2.673755 2.933645 3.150366 3.548769 2.095234 21 C 3.105162 2.502390 4.153430 3.366650 2.942586 22 H 3.743014 3.014049 4.790228 3.778960 3.751318 23 H 2.769917 2.680780 3.825030 3.707701 2.220392 24 H 3.902589 3.289468 4.900764 4.042423 3.558531 16 17 18 19 20 16 O 0.000000 17 C 3.324989 0.000000 18 H 4.039003 1.079280 0.000000 19 H 4.054711 1.084217 1.766162 0.000000 20 H 2.793863 1.081120 1.771009 1.764966 0.000000 21 C 1.451591 3.508344 3.863677 4.475076 3.135168 22 H 2.073494 4.515400 4.853033 5.461045 4.200127 23 H 2.100785 2.957594 3.158671 3.963445 2.907857 24 H 2.033127 3.732183 3.938061 4.736352 3.151316 21 22 23 24 21 C 0.000000 22 H 1.079700 0.000000 23 H 1.078857 1.774091 0.000000 24 H 1.081777 1.762849 1.775814 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.638631 1.014881 0.958348 2 1 0 1.478856 1.128552 2.013384 3 6 0 2.186215 -0.183358 0.489134 4 1 0 2.470177 -0.931424 1.204769 5 6 0 1.027817 1.883418 0.090312 6 1 0 0.444015 2.698702 0.472448 7 1 0 1.423174 2.027252 -0.896319 8 6 0 2.099713 -0.530943 -0.832869 9 1 0 2.152165 0.204789 -1.607383 10 1 0 2.400886 -1.514074 -1.142675 11 6 0 -0.559179 0.690393 -0.746925 12 6 0 -0.147454 -0.581622 -1.074154 13 1 0 -0.680477 1.399194 -1.544637 14 1 0 0.061403 -0.814747 -2.097929 15 8 0 -1.432023 0.879479 0.356601 16 8 0 -0.528688 -1.726607 -0.399370 17 6 0 -2.825495 0.636802 0.041689 18 1 0 -3.377154 0.796084 0.955553 19 1 0 -3.172945 1.330978 -0.715230 20 1 0 -2.972219 -0.375016 -0.309764 21 6 0 -0.557673 -1.844017 1.047175 22 1 0 0.389611 -2.232973 1.389399 23 1 0 -0.768521 -0.894913 1.514805 24 1 0 -1.338728 -2.558702 1.269480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7241481 1.1597986 0.9044263 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.2896031380 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082685209 A.U. after 12 cycles Convg = 0.6446D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000771550 -0.001369797 -0.000872443 2 1 -0.000207962 -0.000029672 0.000070968 3 6 -0.000180790 0.004316217 0.000789381 4 1 -0.000132130 -0.000232389 0.000081906 5 6 0.000176582 -0.000578935 0.000657300 6 1 0.000312233 -0.000343594 0.000244331 7 1 -0.000248551 -0.000046220 -0.000152387 8 6 -0.000901680 -0.007039132 -0.000375574 9 1 0.000059506 0.004183724 -0.000538307 10 1 0.000316405 -0.000224441 -0.001225205 11 6 -0.001957215 0.000507839 -0.000514956 12 6 0.000184420 0.000396493 0.002526813 13 1 0.000094205 -0.000448139 -0.000300192 14 1 -0.001393865 0.000728933 0.000314224 15 8 0.000381106 0.001574331 -0.000302408 16 8 0.000809781 -0.000045627 -0.005539741 17 6 0.000451054 -0.000255789 0.000212738 18 1 -0.000050736 -0.000003306 -0.000029020 19 1 -0.000001746 0.000055324 -0.000038235 20 1 0.000089977 -0.000761962 0.000056405 21 6 -0.000170552 0.001946560 0.004599624 22 1 -0.001121588 0.000010602 -0.000457347 23 1 0.002645916 -0.002420244 -0.000710601 24 1 0.000074080 0.000079222 0.001502726 ------------------------------------------------------------------- Cartesian Forces: Max 0.007039132 RMS 0.001601267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003163729 RMS 0.000679917 Search for a saddle point. Step number 51 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04509 -0.00272 0.00318 0.00644 0.00750 Eigenvalues --- 0.01034 0.01346 0.01468 0.01683 0.01769 Eigenvalues --- 0.01880 0.02259 0.02423 0.02555 0.02892 Eigenvalues --- 0.03071 0.03756 0.04082 0.04921 0.05500 Eigenvalues --- 0.06136 0.06336 0.06729 0.07532 0.07957 Eigenvalues --- 0.08119 0.09468 0.10010 0.10176 0.10702 Eigenvalues --- 0.11185 0.11641 0.12046 0.12903 0.13656 Eigenvalues --- 0.14150 0.14473 0.15152 0.16141 0.17072 Eigenvalues --- 0.21089 0.22179 0.25455 0.27717 0.28455 Eigenvalues --- 0.29395 0.30120 0.30399 0.31554 0.32710 Eigenvalues --- 0.33545 0.34759 0.37475 0.37728 0.39422 Eigenvalues --- 0.39728 0.39986 0.40312 0.40440 0.41092 Eigenvalues --- 0.42749 0.43897 0.46217 0.49875 0.79008 Eigenvalues --- 2.35182 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.41813 -0.34528 -0.30440 -0.29952 -0.25451 D6 R15 R17 D10 D18 1 -0.21648 -0.17575 -0.16703 -0.15524 0.14507 RFO step: Lambda0=6.604943671D-06 Lambda=-2.84019889D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.06409353 RMS(Int)= 0.00367054 Iteration 2 RMS(Cart)= 0.00487486 RMS(Int)= 0.00075397 Iteration 3 RMS(Cart)= 0.00002897 RMS(Int)= 0.00075360 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02787 0.00016 0.00000 0.00073 0.00073 2.02860 R2 2.64277 -0.00156 0.00000 -0.01073 -0.01027 2.63250 R3 2.59171 -0.00002 0.00000 0.00371 0.00411 2.59582 R4 2.02859 0.00018 0.00000 0.00162 0.00162 2.03021 R5 2.58830 -0.00043 0.00000 -0.00001 0.00007 2.58837 R6 2.02786 -0.00008 0.00000 -0.00079 -0.00038 2.02748 R7 2.02689 -0.00038 0.00000 0.00005 0.00057 2.02746 R8 4.07184 0.00018 0.00000 -0.02288 -0.02317 4.04866 R9 4.56117 0.00019 0.00000 0.00228 0.00211 4.56329 R10 4.82772 -0.00014 0.00000 -0.03617 -0.03630 4.79142 R11 4.52716 0.00010 0.00000 -0.01019 -0.01053 4.51663 R12 2.02114 0.00166 0.00000 0.00958 0.01005 2.03119 R13 2.02935 0.00038 0.00000 0.00046 -0.00033 2.02902 R14 4.27201 0.00073 0.00000 0.01137 0.01253 4.28454 R15 4.56502 0.00004 0.00000 -0.01047 -0.01043 4.55459 R16 7.03801 -0.00195 0.00000 0.20562 0.20388 7.24189 R17 4.70197 -0.00060 0.00000 -0.05327 -0.05411 4.64786 R18 5.12955 0.00035 0.00000 0.01622 0.01785 5.14741 R19 2.60111 0.00012 0.00000 0.00470 0.00416 2.60528 R20 2.02955 -0.00050 0.00000 -0.00011 0.00009 2.02963 R21 2.68273 -0.00030 0.00000 0.00623 0.00623 2.68896 R22 2.02305 -0.00111 0.00000 -0.00896 -0.00892 2.01413 R23 2.61279 0.00203 0.00000 0.00553 0.00518 2.61797 R24 2.73836 -0.00056 0.00000 -0.00100 -0.00100 2.73736 R25 2.74311 -0.00181 0.00000 -0.01649 -0.01607 2.72704 R26 2.03954 0.00005 0.00000 0.00035 0.00035 2.03990 R27 2.04887 0.00003 0.00000 0.00020 0.00020 2.04908 R28 2.04302 0.00037 0.00000 -0.00067 -0.00067 2.04235 R29 2.04034 0.00016 0.00000 0.00103 0.00103 2.04137 R30 2.03874 -0.00316 0.00000 -0.01711 -0.01510 2.02364 R31 2.04426 -0.00146 0.00000 -0.00367 -0.00367 2.04059 A1 2.07022 0.00010 0.00000 0.00093 0.00077 2.07099 A2 2.08159 0.00005 0.00000 -0.00189 -0.00190 2.07969 A3 2.09976 -0.00013 0.00000 0.00196 0.00214 2.10190 A4 2.06801 -0.00047 0.00000 -0.00379 -0.00365 2.06435 A5 2.11361 0.00088 0.00000 0.00899 0.00883 2.12243 A6 2.07523 -0.00038 0.00000 -0.00311 -0.00312 2.07210 A7 2.09214 0.00005 0.00000 -0.00666 -0.00667 2.08547 A8 2.09782 0.00013 0.00000 -0.00004 0.00012 2.09794 A9 1.79601 0.00006 0.00000 0.01570 0.01575 1.81176 A10 2.23558 -0.00013 0.00000 0.00811 0.00757 2.24315 A11 2.01110 -0.00017 0.00000 0.00138 0.00121 2.01231 A12 1.57939 0.00005 0.00000 0.01383 0.01402 1.59340 A13 1.22887 -0.00001 0.00000 -0.01063 -0.01047 1.21840 A14 2.11916 -0.00088 0.00000 -0.00899 -0.00942 2.10974 A15 2.08641 0.00052 0.00000 0.00924 0.00865 2.09505 A16 1.74313 -0.00036 0.00000 -0.01513 -0.01538 1.72775 A17 2.20007 -0.00065 0.00000 -0.01610 -0.01657 2.18350 A18 1.00631 -0.00005 0.00000 0.01204 0.01346 1.01977 A19 1.99007 0.00110 0.00000 0.02079 0.02064 2.01070 A20 1.31085 -0.00075 0.00000 -0.01659 -0.01673 1.29412 A21 2.16696 -0.00147 0.00000 -0.10473 -0.10359 2.06337 A22 1.54880 0.00007 0.00000 -0.00761 -0.00708 1.54172 A23 1.88427 -0.00024 0.00000 0.04882 0.04638 1.93065 A24 0.79477 -0.00021 0.00000 -0.04882 -0.04805 0.74672 A25 1.23323 -0.00041 0.00000 -0.04602 -0.04570 1.18753 A26 1.96463 -0.00030 0.00000 -0.01168 -0.01213 1.95250 A27 1.64793 0.00071 0.00000 0.00710 0.00731 1.65524 A28 0.74683 -0.00012 0.00000 0.00455 0.00472 0.75155 A29 2.37818 -0.00030 0.00000 -0.01389 -0.01492 2.36326 A30 1.45056 0.00027 0.00000 0.03112 0.03145 1.48201 A31 1.33431 0.00061 0.00000 -0.00964 -0.00932 1.32499 A32 1.82694 -0.00015 0.00000 0.00872 0.00872 1.83566 A33 1.24386 0.00004 0.00000 -0.00507 -0.00483 1.23903 A34 2.07477 0.00053 0.00000 -0.00065 -0.00090 2.07387 A35 2.05681 -0.00027 0.00000 -0.00572 -0.00541 2.05139 A36 2.08495 -0.00009 0.00000 -0.00075 -0.00082 2.08413 A37 2.00426 0.00009 0.00000 0.00309 0.00292 2.00718 A38 1.82476 0.00017 0.00000 0.00990 0.00986 1.83462 A39 1.81374 0.00003 0.00000 0.01076 0.01197 1.82571 A40 0.70053 0.00063 0.00000 0.00792 0.00759 0.70811 A41 1.60613 -0.00030 0.00000 -0.01056 -0.01049 1.59564 A42 1.24884 -0.00023 0.00000 0.00432 0.00455 1.25339 A43 2.24102 0.00051 0.00000 0.02488 0.02558 2.26660 A44 2.21964 0.00025 0.00000 0.00763 0.00703 2.22668 A45 1.28481 0.00006 0.00000 -0.01866 -0.01912 1.26569 A46 1.55750 -0.00013 0.00000 0.02330 0.02513 1.58263 A47 2.07938 -0.00033 0.00000 0.00265 0.00366 2.08304 A48 2.17340 0.00001 0.00000 -0.01910 -0.02087 2.15253 A49 1.91790 0.00027 0.00000 0.01173 0.01240 1.93030 A50 1.98232 -0.00233 0.00000 0.00379 0.00379 1.98611 A51 2.16378 -0.00240 0.00000 -0.05050 -0.05475 2.10902 A52 1.85750 0.00011 0.00000 -0.00189 -0.00189 1.85561 A53 1.93120 0.00033 0.00000 0.00193 0.00193 1.93313 A54 1.93680 -0.00107 0.00000 -0.00411 -0.00411 1.93269 A55 1.91011 0.00006 0.00000 -0.00041 -0.00041 1.90970 A56 1.92198 0.00022 0.00000 -0.00042 -0.00043 1.92155 A57 1.90580 0.00035 0.00000 0.00473 0.00473 1.91053 A58 1.90443 0.00128 0.00000 0.03082 0.02966 1.93409 A59 1.94409 0.00184 0.00000 0.00462 0.00486 1.94895 A60 1.84693 -0.00148 0.00000 -0.02344 -0.02245 1.82448 A61 1.92943 -0.00095 0.00000 -0.00311 -0.00312 1.92631 A62 1.90745 -0.00002 0.00000 -0.01161 -0.01151 1.89594 A63 1.92946 -0.00068 0.00000 0.00210 0.00170 1.93115 A64 1.22625 -0.00038 0.00000 -0.10108 -0.10222 1.12403 D1 -0.04846 0.00003 0.00000 -0.00305 -0.00329 -0.05175 D2 2.84586 0.00012 0.00000 0.00608 0.00587 2.85173 D3 -2.92069 -0.00010 0.00000 -0.00691 -0.00723 -2.92792 D4 -0.02638 -0.00001 0.00000 0.00222 0.00194 -0.02444 D5 0.06064 -0.00005 0.00000 -0.01313 -0.01335 0.04729 D6 2.75793 -0.00007 0.00000 -0.02641 -0.02648 2.73145 D7 -1.83473 0.00007 0.00000 -0.01007 -0.01018 -1.84491 D8 -1.99127 -0.00006 0.00000 -0.03669 -0.03676 -2.02803 D9 2.93113 0.00008 0.00000 -0.00881 -0.00898 2.92215 D10 -0.65476 0.00006 0.00000 -0.02209 -0.02212 -0.67688 D11 1.03576 0.00021 0.00000 -0.00575 -0.00581 1.02995 D12 0.87923 0.00007 0.00000 -0.03236 -0.03240 0.84683 D13 0.61580 -0.00149 0.00000 -0.04693 -0.04671 0.56909 D14 -2.98924 0.00063 0.00000 0.01100 0.01133 -2.97791 D15 -1.04584 0.00020 0.00000 0.00859 0.00916 -1.03668 D16 -1.02721 0.00068 0.00000 -0.00597 -0.00582 -1.03303 D17 -1.35774 -0.00002 0.00000 0.07513 0.07304 -1.28471 D18 -2.77407 -0.00142 0.00000 -0.03785 -0.03757 -2.81164 D19 -0.09592 0.00071 0.00000 0.02009 0.02047 -0.07545 D20 1.84747 0.00028 0.00000 0.01768 0.01830 1.86578 D21 1.86610 0.00076 0.00000 0.00312 0.00332 1.86942 D22 1.53557 0.00006 0.00000 0.08421 0.08218 1.61775 D23 -0.75799 0.00004 0.00000 0.04354 0.04373 -0.71427 D24 1.41477 0.00022 0.00000 0.04221 0.04223 1.45700 D25 1.03336 -0.00055 0.00000 0.02528 0.02563 1.05899 D26 -1.26844 -0.00066 0.00000 0.03604 0.03772 -1.23072 D27 1.40513 -0.00021 0.00000 -0.03352 -0.03313 1.37200 D28 -0.89667 -0.00033 0.00000 -0.02277 -0.02103 -0.91770 D29 -2.17013 -0.00030 0.00000 0.18053 0.17983 -1.99031 D30 2.22076 0.00021 0.00000 0.13979 0.13964 2.36040 D31 -0.17882 0.00044 0.00000 0.16557 0.16705 -0.01177 D32 1.40887 0.00014 0.00000 0.10766 0.10745 1.51632 D33 1.25325 0.00046 0.00000 0.12018 0.11951 1.37276 D34 -0.15989 0.00008 0.00000 -0.04145 -0.04173 -0.20162 D35 -0.55162 -0.00017 0.00000 -0.03851 -0.03831 -0.58993 D36 -0.18428 0.00019 0.00000 -0.05627 -0.05643 -0.24070 D37 -1.77252 0.00022 0.00000 -0.03694 -0.03682 -1.80935 D38 1.91184 0.00028 0.00000 -0.03020 -0.03026 1.88158 D39 -0.29435 0.00011 0.00000 -0.06938 -0.06944 -0.36379 D40 -0.68608 -0.00015 0.00000 -0.06643 -0.06602 -0.75210 D41 -0.31874 0.00021 0.00000 -0.08419 -0.08413 -0.40287 D42 -1.90699 0.00024 0.00000 -0.06486 -0.06453 -1.97152 D43 1.77738 0.00030 0.00000 -0.05813 -0.05797 1.71941 D44 0.30883 -0.00002 0.00000 -0.03383 -0.03440 0.27443 D45 -0.08290 -0.00027 0.00000 -0.03088 -0.03098 -0.11388 D46 0.28444 0.00009 0.00000 -0.04864 -0.04909 0.23535 D47 -1.30381 0.00011 0.00000 -0.02931 -0.02949 -1.33330 D48 2.38056 0.00017 0.00000 -0.02257 -0.02293 2.35763 D49 1.64025 -0.00008 0.00000 -0.03623 -0.03655 1.60370 D50 1.24851 -0.00034 0.00000 -0.03328 -0.03313 1.21539 D51 1.61586 0.00002 0.00000 -0.05104 -0.05124 1.56462 D52 0.02761 0.00005 0.00000 -0.03171 -0.03164 -0.00403 D53 -2.57121 0.00011 0.00000 -0.02497 -0.02508 -2.59629 D54 -2.06756 -0.00057 0.00000 -0.04161 -0.04181 -2.10936 D55 -2.45929 -0.00082 0.00000 -0.03867 -0.03839 -2.49768 D56 -2.09195 -0.00046 0.00000 -0.05643 -0.05650 -2.14845 D57 2.60299 -0.00043 0.00000 -0.03710 -0.03690 2.56609 D58 0.00417 -0.00037 0.00000 -0.03036 -0.03034 -0.02617 D59 2.77970 0.00069 0.00000 0.02197 0.02202 2.80173 D60 2.48678 0.00080 0.00000 0.03424 0.03474 2.52153 D61 2.58744 0.00049 0.00000 -0.00043 -0.00046 2.58697 D62 -1.42554 0.00077 0.00000 0.01235 0.01197 -1.41358 D63 1.16608 0.00019 0.00000 0.00443 0.00429 1.17036 D64 1.29508 0.00001 0.00000 0.02663 0.02761 1.32269 D65 1.43257 -0.00007 0.00000 0.00265 0.00207 1.43464 D66 1.59920 -0.00002 0.00000 0.03586 0.03665 1.63584 D67 -0.78173 -0.00025 0.00000 0.01568 0.01704 -0.76469 D68 2.86024 -0.00004 0.00000 0.02330 0.02438 2.88462 D69 3.12583 -0.00016 0.00000 -0.01852 -0.01852 3.10731 D70 -1.08369 0.00016 0.00000 -0.01908 -0.01908 -1.10277 D71 1.03479 0.00011 0.00000 -0.01456 -0.01456 1.02022 D72 -1.60666 0.00002 0.00000 0.13955 0.14021 -1.46646 D73 0.52830 0.00092 0.00000 0.15972 0.16047 0.68876 D74 2.62594 0.00020 0.00000 0.15034 0.15141 2.77735 D75 -0.92383 -0.00154 0.00000 -0.06652 -0.06414 -0.98798 D76 1.19664 0.00069 0.00000 -0.02635 -0.02500 1.17164 D77 -2.97209 -0.00041 0.00000 -0.04162 -0.04038 -3.01247 Item Value Threshold Converged? Maximum Force 0.003164 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.346678 0.001800 NO RMS Displacement 0.066401 0.001200 NO Predicted change in Energy=-1.163211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190163 1.362162 -0.041391 2 1 0 -2.164138 1.312938 -0.490083 3 6 0 -0.316232 0.292583 -0.222654 4 1 0 -0.667470 -0.565296 -0.765689 5 6 0 -0.725223 2.570340 0.418009 6 1 0 -1.357318 3.435443 0.361757 7 1 0 0.031191 2.603869 1.178136 8 6 0 1.026326 0.413451 0.020298 9 1 0 1.390546 1.065510 0.793271 10 1 0 1.697706 -0.373212 -0.268270 11 6 0 0.734589 3.144698 -1.041169 12 6 0 1.503806 2.074886 -1.446745 13 1 0 1.176709 3.842085 -0.354340 14 1 0 2.498096 1.975966 -1.075800 15 8 0 -0.211812 3.706621 -1.943009 16 8 0 1.387892 1.483464 -2.694156 17 6 0 0.368214 4.624199 -2.902134 18 1 0 -0.440330 4.947044 -3.540316 19 1 0 0.796917 5.484512 -2.400304 20 1 0 1.130983 4.132553 -3.489095 21 6 0 0.091299 1.205964 -3.263663 22 1 0 -0.294309 0.264756 -2.899843 23 1 0 -0.604649 1.995409 -3.065706 24 1 0 0.274513 1.116898 -4.324107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073487 0.000000 3 C 1.393057 2.127768 0.000000 4 H 2.124361 2.417382 1.074343 0.000000 5 C 1.373649 2.115695 2.401228 3.352117 0.000000 6 H 2.118718 2.425204 3.361988 4.213424 1.072899 7 H 2.126214 3.044491 2.724877 3.782881 1.072884 8 C 2.411780 3.353897 1.369707 2.108238 2.806826 9 H 2.728502 3.787347 2.131340 3.053738 2.623322 10 H 3.376800 4.219732 2.121629 2.424537 3.873766 11 C 2.807430 3.472989 3.147816 3.975640 2.142461 12 C 3.120972 3.866468 2.826224 3.485518 2.948110 13 H 3.442388 4.192405 3.852943 4.795332 2.414788 14 H 3.879434 4.745428 3.388521 4.071239 3.602018 15 O 3.173296 3.413544 3.824418 4.454546 2.670043 16 O 3.701114 4.183770 3.229637 3.484382 3.915626 17 C 4.610127 4.816143 5.139160 5.706828 4.054292 18 H 5.065186 5.047985 5.717192 6.175438 4.625821 19 H 5.148469 5.460661 5.739110 6.435571 4.330381 20 H 4.994943 5.272772 5.244944 5.720241 4.599073 21 C 3.471250 3.576476 3.201262 3.154832 4.010354 22 H 3.190235 3.225196 2.677423 2.320096 4.063194 23 H 3.144887 3.087330 3.326521 3.442562 3.532896 24 H 4.532889 4.548097 4.224972 4.047152 5.059607 6 7 8 9 10 6 H 0.000000 7 H 1.812718 0.000000 8 C 3.864038 2.669984 0.000000 9 H 3.654251 2.088664 1.074861 0.000000 10 H 4.923003 3.705722 1.073713 1.814149 0.000000 11 C 2.535510 2.390100 2.944746 2.849293 3.728358 12 C 3.647990 3.055883 2.267282 2.459541 2.723891 13 H 2.664478 2.279007 3.452318 3.011994 4.248243 14 H 4.365874 3.400016 2.410185 2.355637 2.609859 15 O 2.587985 3.319135 4.028961 4.126772 4.805834 16 O 4.548078 4.253304 2.940054 3.512384 3.070530 17 C 3.878606 4.565514 5.167602 5.231200 5.803352 18 H 4.283921 5.289290 5.948320 6.099048 6.601712 19 H 4.058127 4.657218 5.623843 5.484424 6.298406 20 H 4.637528 5.032839 5.114539 5.273783 5.567478 21 C 4.495858 4.656966 3.505246 4.262216 3.747895 22 H 4.671325 4.712463 3.208334 4.137515 3.361592 23 H 3.793114 4.334134 3.832243 4.442660 4.328608 24 H 5.476846 5.704819 4.464741 5.237913 4.549254 11 12 13 14 15 11 C 0.000000 12 C 1.378653 0.000000 13 H 1.074035 2.103172 0.000000 14 H 2.115913 1.065831 2.397700 0.000000 15 O 1.422937 2.419129 2.114287 3.330288 0.000000 16 O 2.432873 1.385371 3.329029 2.023410 2.840019 17 C 2.405482 3.147495 2.785071 3.858112 1.448551 18 H 3.297669 4.051172 3.739812 4.851338 2.035254 19 H 2.706634 3.610335 2.650996 4.118036 2.094648 20 H 2.669332 2.923044 3.148516 3.513382 2.091627 21 C 3.018607 2.459958 4.073255 3.342502 2.844167 22 H 3.578738 2.936202 4.630417 3.748719 3.573342 23 H 2.685736 2.659499 3.732955 3.686072 2.083991 24 H 3.886043 3.272326 4.898944 4.029121 3.551451 16 17 18 19 20 16 O 0.000000 17 C 3.308658 0.000000 18 H 4.006840 1.079467 0.000000 19 H 4.055119 1.084324 1.766148 0.000000 20 H 2.777698 1.080767 1.770606 1.767727 0.000000 21 C 1.443086 3.448436 3.788778 4.421454 3.113950 22 H 2.087428 4.409499 4.728144 5.355947 4.163957 23 H 2.090540 2.807802 2.994061 3.818506 2.785510 24 H 2.007666 3.785756 3.974336 4.801039 3.244220 21 22 23 24 21 C 0.000000 22 H 1.080246 0.000000 23 H 1.070865 1.766064 0.000000 24 H 1.079834 1.754489 1.768694 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.630814 1.004955 0.954530 2 1 0 1.485742 1.095042 2.014347 3 6 0 2.211999 -0.158913 0.456288 4 1 0 2.538612 -0.904976 1.156949 5 6 0 0.974531 1.870103 0.113268 6 1 0 0.363222 2.648194 0.527982 7 1 0 1.359927 2.064271 -0.868999 8 6 0 2.126730 -0.493234 -0.869251 9 1 0 2.102915 0.266390 -1.629336 10 1 0 2.449377 -1.462092 -1.201024 11 6 0 -0.576440 0.668468 -0.747372 12 6 0 -0.129782 -0.596759 -1.064202 13 1 0 -0.699409 1.367879 -1.553135 14 1 0 0.072898 -0.839560 -2.082026 15 8 0 -1.478029 0.839277 0.340153 16 8 0 -0.490023 -1.731000 -0.354993 17 6 0 -2.857867 0.551568 0.006133 18 1 0 -3.424038 0.683921 0.915627 19 1 0 -3.222121 1.239640 -0.748610 20 1 0 -2.961442 -0.463056 -0.351453 21 6 0 -0.506449 -1.727054 1.087994 22 1 0 0.479476 -1.922852 1.483653 23 1 0 -0.887621 -0.804829 1.476531 24 1 0 -1.154337 -2.548991 1.353895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7851620 1.1446085 0.9141514 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 575.3460611215 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.081964739 A.U. after 12 cycles Convg = 0.9564D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000919348 0.001368807 0.000470007 2 1 0.000221325 0.000025310 -0.000223555 3 6 0.000227917 -0.001024026 0.000877577 4 1 0.000235467 -0.000133842 0.000785380 5 6 -0.000040662 0.000130304 -0.000248631 6 1 0.000348496 0.000013773 0.000995283 7 1 -0.000147766 -0.000162584 -0.000303766 8 6 -0.000360240 0.002050177 -0.000307562 9 1 -0.000390761 -0.001362067 -0.002032040 10 1 0.000129894 -0.000068310 0.000182306 11 6 -0.002631212 -0.001201115 0.000870209 12 6 -0.000075151 0.002483617 -0.000734107 13 1 -0.000499752 0.000330839 -0.000679853 14 1 0.001953769 -0.000035277 0.000960099 15 8 0.001317963 0.004007620 0.003967874 16 8 0.001408938 0.000936686 0.003672401 17 6 0.000535630 -0.000203047 -0.000069049 18 1 0.000088802 0.000065940 0.000025443 19 1 0.000138416 -0.000351721 -0.000003713 20 1 0.000433261 -0.000366059 -0.000191673 21 6 -0.001298861 -0.006761956 -0.008558640 22 1 0.001320487 0.000866966 0.000482014 23 1 -0.000642751 -0.000607232 0.001102179 24 1 -0.001353863 -0.000002802 -0.001038184 ------------------------------------------------------------------- Cartesian Forces: Max 0.008558640 RMS 0.001739993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004972214 RMS 0.001349140 Search for a saddle point. Step number 52 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04526 -0.00186 0.00334 0.00642 0.00766 Eigenvalues --- 0.01101 0.01361 0.01522 0.01720 0.01782 Eigenvalues --- 0.01890 0.02219 0.02420 0.02563 0.02954 Eigenvalues --- 0.03134 0.03756 0.04089 0.04974 0.05428 Eigenvalues --- 0.06142 0.06303 0.06691 0.07496 0.08006 Eigenvalues --- 0.08203 0.09618 0.10046 0.10255 0.10707 Eigenvalues --- 0.11176 0.11577 0.12091 0.12837 0.13546 Eigenvalues --- 0.14131 0.14503 0.14853 0.16115 0.17131 Eigenvalues --- 0.21038 0.22177 0.24949 0.27235 0.28668 Eigenvalues --- 0.29145 0.30024 0.30399 0.31425 0.32820 Eigenvalues --- 0.33542 0.34782 0.37460 0.37727 0.39435 Eigenvalues --- 0.39739 0.39986 0.40313 0.40436 0.41078 Eigenvalues --- 0.42781 0.43941 0.46194 0.49734 0.79031 Eigenvalues --- 2.34979 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.41841 -0.34490 -0.30531 -0.29794 -0.25319 D6 R15 R17 D10 D57 1 -0.21739 -0.17741 -0.16664 -0.15635 -0.14576 RFO step: Lambda0=2.559899773D-05 Lambda=-1.89396736D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.04924669 RMS(Int)= 0.00470883 Iteration 2 RMS(Cart)= 0.00576320 RMS(Int)= 0.00055969 Iteration 3 RMS(Cart)= 0.00002512 RMS(Int)= 0.00055936 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00055936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02860 -0.00011 0.00000 -0.00028 -0.00028 2.02832 R2 2.63250 0.00220 0.00000 0.00142 0.00185 2.63435 R3 2.59582 0.00064 0.00000 -0.00294 -0.00262 2.59320 R4 2.03021 -0.00037 0.00000 -0.00033 -0.00033 2.02988 R5 2.58837 -0.00007 0.00000 -0.00167 -0.00154 2.58683 R6 2.02748 0.00021 0.00000 -0.00068 -0.00027 2.02721 R7 2.02746 -0.00003 0.00000 -0.00163 -0.00119 2.02627 R8 4.04866 -0.00023 0.00000 0.00928 0.00905 4.05771 R9 4.56329 0.00026 0.00000 -0.01336 -0.01348 4.54981 R10 4.79142 -0.00039 0.00000 0.01602 0.01595 4.80737 R11 4.51663 -0.00018 0.00000 0.00848 0.00816 4.52479 R12 2.03119 -0.00134 0.00000 -0.00346 -0.00338 2.02781 R13 2.02902 0.00028 0.00000 0.00217 0.00181 2.03083 R14 4.28454 -0.00020 0.00000 -0.00989 -0.00903 4.27551 R15 4.55459 0.00097 0.00000 0.01555 0.01573 4.57031 R16 7.24189 0.00126 0.00000 -0.25711 -0.25847 6.98343 R17 4.64786 -0.00151 0.00000 0.00275 0.00235 4.65021 R18 5.14741 -0.00017 0.00000 -0.02388 -0.02278 5.12463 R19 2.60528 0.00253 0.00000 0.00002 -0.00045 2.60483 R20 2.02963 -0.00057 0.00000 -0.00066 -0.00047 2.02916 R21 2.68896 -0.00279 0.00000 -0.00364 -0.00364 2.68532 R22 2.01413 0.00120 0.00000 0.00123 0.00122 2.01535 R23 2.61797 0.00269 0.00000 0.00400 0.00354 2.62151 R24 2.73736 0.00010 0.00000 0.00079 0.00079 2.73815 R25 2.72704 0.00497 0.00000 0.00293 0.00294 2.72998 R26 2.03990 -0.00006 0.00000 -0.00010 -0.00010 2.03980 R27 2.04908 -0.00023 0.00000 -0.00009 -0.00009 2.04898 R28 2.04235 0.00058 0.00000 0.00021 0.00021 2.04256 R29 2.04137 -0.00106 0.00000 0.00029 0.00029 2.04166 R30 2.02364 0.00273 0.00000 0.00292 0.00442 2.02806 R31 2.04059 0.00079 0.00000 0.00109 0.00109 2.04169 A1 2.07099 0.00018 0.00000 0.00045 0.00037 2.07136 A2 2.07969 0.00042 0.00000 0.00109 0.00114 2.08083 A3 2.10190 -0.00045 0.00000 -0.00137 -0.00136 2.10054 A4 2.06435 0.00123 0.00000 0.00031 0.00044 2.06480 A5 2.12243 -0.00143 0.00000 -0.00159 -0.00179 2.12064 A6 2.07210 0.00029 0.00000 0.00080 0.00084 2.07294 A7 2.08547 0.00037 0.00000 0.00221 0.00216 2.08763 A8 2.09794 -0.00042 0.00000 0.00050 0.00071 2.09864 A9 1.81176 0.00058 0.00000 -0.00973 -0.00967 1.80209 A10 2.24315 0.00034 0.00000 0.00031 -0.00024 2.24290 A11 2.01231 -0.00017 0.00000 -0.00059 -0.00069 2.01162 A12 1.59340 -0.00014 0.00000 -0.01720 -0.01705 1.57635 A13 1.21840 0.00011 0.00000 0.01452 0.01465 1.23305 A14 2.10974 -0.00049 0.00000 0.00092 0.00119 2.11093 A15 2.09505 0.00016 0.00000 -0.00004 -0.00023 2.09483 A16 1.72775 0.00130 0.00000 0.01204 0.01202 1.73977 A17 2.18350 0.00150 0.00000 0.01112 0.01051 2.19402 A18 1.01977 0.00090 0.00000 -0.01472 -0.01405 1.00572 A19 2.01070 -0.00002 0.00000 -0.00468 -0.00470 2.00601 A20 1.29412 -0.00045 0.00000 -0.01160 -0.01164 1.28248 A21 2.06337 0.00206 0.00000 0.05370 0.05450 2.11787 A22 1.54172 -0.00029 0.00000 0.00681 0.00712 1.54884 A23 1.93065 -0.00200 0.00000 -0.03212 -0.03338 1.89727 A24 0.74672 0.00131 0.00000 0.03883 0.03948 0.78620 A25 1.18753 0.00119 0.00000 0.03805 0.03851 1.22604 A26 1.95250 -0.00022 0.00000 0.00358 0.00308 1.95558 A27 1.65524 -0.00028 0.00000 0.00383 0.00412 1.65936 A28 0.75155 0.00004 0.00000 -0.00280 -0.00262 0.74892 A29 2.36326 0.00002 0.00000 0.00950 0.00830 2.37157 A30 1.48201 0.00031 0.00000 -0.03045 -0.03018 1.45184 A31 1.32499 -0.00099 0.00000 0.01868 0.01907 1.34405 A32 1.83566 -0.00054 0.00000 -0.01858 -0.01859 1.81707 A33 1.23903 0.00034 0.00000 0.00478 0.00499 1.24402 A34 2.07387 -0.00080 0.00000 0.01290 0.01268 2.08655 A35 2.05139 -0.00093 0.00000 0.00162 0.00192 2.05331 A36 2.08413 0.00311 0.00000 0.00003 -0.00006 2.08407 A37 2.00718 -0.00243 0.00000 0.00044 0.00034 2.00752 A38 1.83462 -0.00080 0.00000 0.00261 0.00215 1.83678 A39 1.82571 -0.00116 0.00000 -0.01625 -0.01525 1.81046 A40 0.70811 -0.00011 0.00000 0.00099 0.00082 0.70893 A41 1.59564 -0.00124 0.00000 0.01919 0.01900 1.61464 A42 1.25339 0.00048 0.00000 -0.00624 -0.00600 1.24740 A43 2.26660 -0.00146 0.00000 -0.02193 -0.02132 2.24527 A44 2.22668 -0.00078 0.00000 0.00747 0.00643 2.23311 A45 1.26569 0.00025 0.00000 0.02476 0.02457 1.29026 A46 1.58263 -0.00148 0.00000 -0.02989 -0.02856 1.55407 A47 2.08304 -0.00153 0.00000 -0.00560 -0.00480 2.07824 A48 2.15253 0.00336 0.00000 0.00725 0.00636 2.15889 A49 1.93030 -0.00139 0.00000 -0.00132 -0.00121 1.92909 A50 1.98611 -0.00369 0.00000 -0.00166 -0.00166 1.98445 A51 2.10902 0.00360 0.00000 0.00982 0.00800 2.11702 A52 1.85561 0.00028 0.00000 0.00056 0.00056 1.85617 A53 1.93313 -0.00016 0.00000 -0.00059 -0.00059 1.93254 A54 1.93269 -0.00029 0.00000 0.00034 0.00034 1.93303 A55 1.90970 0.00014 0.00000 0.00025 0.00025 1.90995 A56 1.92155 0.00010 0.00000 0.00059 0.00059 1.92214 A57 1.91053 -0.00007 0.00000 -0.00108 -0.00108 1.90945 A58 1.93409 -0.00113 0.00000 -0.00783 -0.00934 1.92475 A59 1.94895 -0.00390 0.00000 -0.00421 -0.00240 1.94655 A60 1.82448 0.00355 0.00000 0.00887 0.00942 1.83391 A61 1.92631 0.00099 0.00000 -0.00003 -0.00033 1.92598 A62 1.89594 0.00008 0.00000 0.00395 0.00397 1.89992 A63 1.93115 0.00060 0.00000 -0.00016 -0.00079 1.93036 A64 1.12403 0.00226 0.00000 0.08516 0.08509 1.20913 D1 -0.05175 -0.00056 0.00000 0.00724 0.00705 -0.04469 D2 2.85173 -0.00004 0.00000 0.00501 0.00474 2.85647 D3 -2.92792 -0.00130 0.00000 0.00638 0.00622 -2.92170 D4 -0.02444 -0.00078 0.00000 0.00415 0.00391 -0.02053 D5 0.04729 0.00037 0.00000 0.00601 0.00579 0.05307 D6 2.73145 -0.00022 0.00000 0.01109 0.01102 2.74247 D7 -1.84491 0.00003 0.00000 0.00582 0.00565 -1.83926 D8 -2.02803 -0.00020 0.00000 0.03183 0.03184 -1.99619 D9 2.92215 0.00108 0.00000 0.00678 0.00650 2.92865 D10 -0.67688 0.00048 0.00000 0.01186 0.01174 -0.66513 D11 1.02995 0.00073 0.00000 0.00658 0.00637 1.03632 D12 0.84683 0.00050 0.00000 0.03259 0.03256 0.87939 D13 0.56909 0.00008 0.00000 0.01424 0.01427 0.58336 D14 -2.97791 -0.00094 0.00000 0.00232 0.00266 -2.97525 D15 -1.03668 -0.00011 0.00000 -0.00139 -0.00072 -1.03740 D16 -1.03303 0.00012 0.00000 0.02258 0.02289 -1.01014 D17 -1.28471 -0.00314 0.00000 -0.04618 -0.04752 -1.33223 D18 -2.81164 0.00072 0.00000 0.01194 0.01189 -2.79975 D19 -0.07545 -0.00030 0.00000 0.00001 0.00028 -0.07518 D20 1.86578 0.00053 0.00000 -0.00370 -0.00310 1.86268 D21 1.86942 0.00076 0.00000 0.02027 0.02051 1.88993 D22 1.61775 -0.00249 0.00000 -0.04849 -0.04990 1.56784 D23 -0.71427 -0.00045 0.00000 -0.05147 -0.05107 -0.76534 D24 1.45700 0.00287 0.00000 -0.04799 -0.04771 1.40930 D25 1.05899 0.00110 0.00000 -0.04205 -0.04195 1.01704 D26 -1.23072 -0.00174 0.00000 -0.04265 -0.04184 -1.27256 D27 1.37200 0.00469 0.00000 -0.00131 -0.00083 1.37117 D28 -0.91770 0.00185 0.00000 -0.00191 -0.00072 -0.91843 D29 -1.99031 -0.00241 0.00000 -0.13011 -0.13023 -2.12054 D30 2.36040 -0.00118 0.00000 -0.10183 -0.10143 2.25896 D31 -0.01177 -0.00107 0.00000 -0.11600 -0.11461 -0.12638 D32 1.51632 0.00154 0.00000 -0.07928 -0.07855 1.43778 D33 1.37276 0.00010 0.00000 -0.07511 -0.07508 1.29767 D34 -0.20162 -0.00003 0.00000 0.05316 0.05294 -0.14868 D35 -0.58993 0.00051 0.00000 0.04331 0.04334 -0.54659 D36 -0.24070 -0.00086 0.00000 0.07230 0.07243 -0.16828 D37 -1.80935 0.00041 0.00000 0.03823 0.03842 -1.77093 D38 1.88158 -0.00007 0.00000 0.03809 0.03819 1.91977 D39 -0.36379 0.00050 0.00000 0.08275 0.08268 -0.28111 D40 -0.75210 0.00104 0.00000 0.07290 0.07308 -0.67902 D41 -0.40287 -0.00033 0.00000 0.10189 0.10217 -0.30070 D42 -1.97152 0.00094 0.00000 0.06782 0.06816 -1.90336 D43 1.71941 0.00046 0.00000 0.06768 0.06793 1.78734 D44 0.27443 -0.00017 0.00000 0.04452 0.04398 0.31842 D45 -0.11388 0.00037 0.00000 0.03467 0.03439 -0.07949 D46 0.23535 -0.00100 0.00000 0.06366 0.06347 0.29882 D47 -1.33330 0.00028 0.00000 0.02959 0.02946 -1.30383 D48 2.35763 -0.00021 0.00000 0.02945 0.02924 2.38687 D49 1.60370 -0.00017 0.00000 0.04147 0.04112 1.64482 D50 1.21539 0.00037 0.00000 0.03162 0.03153 1.24691 D51 1.56462 -0.00100 0.00000 0.06061 0.06061 1.62523 D52 -0.00403 0.00027 0.00000 0.02654 0.02660 0.02258 D53 -2.59629 -0.00021 0.00000 0.02640 0.02637 -2.56991 D54 -2.10936 -0.00144 0.00000 0.04549 0.04531 -2.06406 D55 -2.49768 -0.00090 0.00000 0.03564 0.03571 -2.46197 D56 -2.14845 -0.00227 0.00000 0.06464 0.06479 -2.08365 D57 2.56609 -0.00100 0.00000 0.03057 0.03079 2.59688 D58 -0.02617 -0.00148 0.00000 0.03043 0.03056 0.00439 D59 2.80173 0.00049 0.00000 -0.01317 -0.01315 2.78858 D60 2.52153 0.00117 0.00000 -0.02741 -0.02691 2.49462 D61 2.58697 -0.00062 0.00000 0.00909 0.00912 2.59609 D62 -1.41358 0.00128 0.00000 -0.00617 -0.00659 -1.42016 D63 1.17036 0.00046 0.00000 -0.00187 -0.00201 1.16836 D64 1.32269 -0.00136 0.00000 -0.03377 -0.03331 1.28938 D65 1.43464 -0.00085 0.00000 -0.01075 -0.01100 1.42364 D66 1.63584 -0.00156 0.00000 -0.04122 -0.04096 1.59489 D67 -0.76469 -0.00147 0.00000 -0.02754 -0.02671 -0.79140 D68 2.88462 -0.00172 0.00000 -0.02620 -0.02568 2.85894 D69 3.10731 0.00013 0.00000 0.00099 0.00100 3.10831 D70 -1.10277 0.00038 0.00000 0.00130 0.00130 -1.10147 D71 1.02022 0.00000 0.00000 -0.00024 -0.00024 1.01998 D72 -1.46646 0.00056 0.00000 -0.10862 -0.10803 -1.57448 D73 0.68876 -0.00179 0.00000 -0.11738 -0.11687 0.57190 D74 2.77735 -0.00097 0.00000 -0.11442 -0.11337 2.66398 D75 -0.98798 0.00259 0.00000 0.02285 0.02520 -0.96278 D76 1.17164 -0.00093 0.00000 0.00973 0.01126 1.18290 D77 -3.01247 0.00021 0.00000 0.01455 0.01549 -2.99697 Item Value Threshold Converged? Maximum Force 0.004972 0.000450 NO RMS Force 0.001349 0.000300 NO Maximum Displacement 0.254669 0.001800 NO RMS Displacement 0.049078 0.001200 NO Predicted change in Energy=-1.065635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202359 1.403650 -0.019891 2 1 0 -2.184218 1.382958 -0.452998 3 6 0 -0.353280 0.319140 -0.234941 4 1 0 -0.728386 -0.518568 -0.792952 5 6 0 -0.704004 2.591202 0.453882 6 1 0 -1.317902 3.470628 0.430639 7 1 0 0.072071 2.594414 1.193768 8 6 0 0.993415 0.408673 -0.006324 9 1 0 1.379460 1.025706 0.782171 10 1 0 1.646326 -0.384419 -0.321960 11 6 0 0.734191 3.151923 -1.038721 12 6 0 1.511312 2.084712 -1.435169 13 1 0 1.170978 3.862175 -0.362133 14 1 0 2.499514 1.990155 -1.045436 15 8 0 -0.223423 3.690592 -1.939875 16 8 0 1.422621 1.490616 -2.685618 17 6 0 0.340788 4.607168 -2.909959 18 1 0 -0.474157 4.914210 -3.547710 19 1 0 0.760611 5.476953 -2.417135 20 1 0 1.108291 4.120729 -3.495287 21 6 0 0.143180 1.173100 -3.276553 22 1 0 -0.159544 0.173645 -2.999583 23 1 0 -0.609290 1.883365 -2.991808 24 1 0 0.310948 1.204118 -4.343410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073339 0.000000 3 C 1.394039 2.128753 0.000000 4 H 2.125370 2.418846 1.074168 0.000000 5 C 1.372261 2.115023 2.399948 3.350502 0.000000 6 H 2.118661 2.426867 3.362346 4.214071 1.072754 7 H 2.124867 3.044717 2.720111 3.778683 1.072256 8 C 2.410724 3.353521 1.368894 2.107880 2.802937 9 H 2.729823 3.788545 2.129821 3.051034 2.626666 10 H 3.376899 4.220647 2.121554 2.424682 3.870440 11 C 2.800839 3.462574 3.138999 3.958793 2.147249 12 C 3.135422 3.887681 2.834518 3.493674 2.955109 13 H 3.434269 4.172782 3.859097 4.794173 2.407656 14 H 3.885820 4.759938 3.404060 4.095946 3.587721 15 O 3.142413 3.373529 3.780258 4.391748 2.677628 16 O 3.742217 4.243285 3.245304 3.499405 3.948454 17 C 4.582175 4.775756 5.101435 5.647833 4.058465 18 H 5.029892 4.997128 5.666014 6.096589 4.632703 19 H 5.117795 5.412083 5.710145 6.387594 4.326129 20 H 4.979960 5.252763 5.217099 5.674422 4.606496 21 C 3.531214 3.665144 3.197987 3.128840 4.079814 22 H 3.388059 3.470855 2.775239 2.381587 4.250581 23 H 3.068249 3.029251 3.180041 3.258594 3.518919 24 H 4.585055 4.625272 4.254868 4.080884 5.095895 6 7 8 9 10 6 H 0.000000 7 H 1.811668 0.000000 8 C 3.861178 2.658301 0.000000 9 H 3.657455 2.083152 1.073072 0.000000 10 H 4.920817 3.694477 1.074669 1.810739 0.000000 11 C 2.543949 2.394416 2.942527 2.872772 3.721754 12 C 3.661483 3.040151 2.262503 2.460787 2.711839 13 H 2.641272 2.288152 3.476321 3.065689 4.273305 14 H 4.352386 3.357327 2.418506 2.350496 2.624872 15 O 2.620230 3.332963 3.998789 4.132842 4.766480 16 O 4.598040 4.253468 2.921204 3.499080 3.025339 17 C 3.899048 4.578642 5.146298 5.247622 5.772184 18 H 4.315448 5.306734 5.915661 6.107718 6.555713 19 H 4.056522 4.671374 5.617265 5.516533 6.287284 20 H 4.660680 5.038911 5.095627 5.286714 5.536772 21 C 4.599638 4.691370 3.464339 4.245391 3.662639 22 H 4.896766 4.847469 3.216232 4.170875 3.277539 23 H 3.838578 4.299871 3.695469 4.351278 4.166381 24 H 5.530078 5.714046 4.461929 5.238810 4.525344 11 12 13 14 15 11 C 0.000000 12 C 1.378415 0.000000 13 H 1.073784 2.103951 0.000000 14 H 2.113319 1.066478 2.395072 0.000000 15 O 1.421009 2.417206 2.112597 3.332551 0.000000 16 O 2.438473 1.387242 3.329595 2.024706 2.847015 17 C 2.402922 3.147685 2.781304 3.871085 1.448968 18 H 3.295570 4.051046 3.736462 4.863557 2.035986 19 H 2.703051 3.610417 2.645552 4.130751 2.094561 20 H 2.667067 2.924359 3.144429 3.532225 2.092316 21 C 3.045148 2.468505 4.096503 3.346307 2.873826 22 H 3.676123 2.981833 4.725641 3.766827 3.673688 23 H 2.688630 2.638299 3.741689 3.669391 2.126389 24 H 3.859281 3.267138 4.863691 4.035382 3.499298 16 17 18 19 20 16 O 0.000000 17 C 3.306598 0.000000 18 H 4.007738 1.079415 0.000000 19 H 4.049843 1.084275 1.766220 0.000000 20 H 2.769813 1.080876 1.771017 1.767099 0.000000 21 C 1.444642 3.459229 3.801386 4.432039 3.109309 22 H 2.082362 4.462566 4.782508 5.413964 4.175236 23 H 2.092048 2.885906 3.084365 3.888541 2.865200 24 H 2.016475 3.692752 3.874830 4.708487 3.140332 21 22 23 24 21 C 0.000000 22 H 1.080400 0.000000 23 H 1.073204 1.767901 0.000000 24 H 1.080413 1.757586 1.770605 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.634751 1.024822 0.942798 2 1 0 1.483068 1.154034 1.997480 3 6 0 2.187162 -0.171548 0.487952 4 1 0 2.480328 -0.906024 1.214887 5 6 0 1.012518 1.878500 0.066922 6 1 0 0.424126 2.691205 0.446535 7 1 0 1.406165 2.020699 -0.920273 8 6 0 2.107393 -0.541767 -0.827512 9 1 0 2.128689 0.192540 -1.609704 10 1 0 2.402238 -1.530982 -1.126568 11 6 0 -0.569208 0.678205 -0.750459 12 6 0 -0.141192 -0.591745 -1.073040 13 1 0 -0.697218 1.379769 -1.553225 14 1 0 0.065879 -0.825436 -2.092788 15 8 0 -1.447205 0.859596 0.352031 16 8 0 -0.522807 -1.731601 -0.380554 17 6 0 -2.836776 0.592675 0.040017 18 1 0 -3.386568 0.731707 0.958458 19 1 0 -3.202392 1.287317 -0.707948 20 1 0 -2.961269 -0.419384 -0.318497 21 6 0 -0.523866 -1.767174 1.063650 22 1 0 0.434278 -2.105649 1.430608 23 1 0 -0.765914 -0.808549 1.481042 24 1 0 -1.276000 -2.497004 1.326207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7582030 1.1579380 0.9118050 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.9702911389 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082837834 A.U. after 12 cycles Convg = 0.6160D-08 -V/T = 2.0025 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 -0.000763980 0.000426899 0.000005724 2 1 0.000134495 0.000025578 -0.000163080 3 6 -0.000302435 -0.000495425 0.000205826 4 1 0.000096059 -0.000075113 0.000564208 5 6 0.000072300 0.000473239 -0.000339861 6 1 0.000163055 0.000083033 0.000732627 7 1 0.000090318 -0.000060802 -0.000008883 8 6 0.000969152 -0.000470685 -0.000388431 9 1 -0.000149580 0.000081194 -0.001366773 10 1 -0.000398613 0.000257090 0.000252044 11 6 -0.002021012 -0.001034467 0.000558292 12 6 -0.001181418 0.001148163 -0.000465998 13 1 -0.000280247 0.000255842 -0.000446251 14 1 0.001638969 -0.000023617 0.000688666 15 8 0.000999066 0.003112888 0.002628988 16 8 0.001382023 0.001725787 0.002286404 17 6 0.000448256 -0.000345762 -0.000125503 18 1 0.000076768 0.000035759 0.000016511 19 1 0.000095917 -0.000243063 0.000005141 20 1 0.000274686 -0.000402440 -0.000109008 21 6 -0.001275988 -0.003937112 -0.004462265 22 1 0.000776698 0.000351890 0.000383410 23 1 0.000340924 -0.000871027 -0.000071155 24 1 -0.001185410 -0.000017849 -0.000380634 ------------------------------------------------------------------- Cartesian Forces: Max 0.004462265 RMS 0.001096534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003362572 RMS 0.000848527 Search for a saddle point. Step number 53 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04572 0.00054 0.00230 0.00638 0.00777 Eigenvalues --- 0.01101 0.01316 0.01548 0.01719 0.01789 Eigenvalues --- 0.01880 0.02224 0.02424 0.02575 0.02965 Eigenvalues --- 0.03091 0.03762 0.04081 0.05042 0.05516 Eigenvalues --- 0.06206 0.06334 0.06738 0.07559 0.08077 Eigenvalues --- 0.08209 0.09718 0.10025 0.10189 0.10711 Eigenvalues --- 0.11187 0.11875 0.12093 0.12892 0.13680 Eigenvalues --- 0.14204 0.14504 0.15064 0.16139 0.17120 Eigenvalues --- 0.21078 0.22180 0.25560 0.27709 0.28461 Eigenvalues --- 0.29396 0.30191 0.30388 0.31579 0.32723 Eigenvalues --- 0.33556 0.34805 0.37543 0.37739 0.39448 Eigenvalues --- 0.39734 0.39987 0.40316 0.40440 0.41094 Eigenvalues --- 0.42806 0.43927 0.46237 0.49870 0.79524 Eigenvalues --- 2.35163 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.41942 -0.34459 -0.30707 -0.29867 -0.25520 D6 R17 R15 D10 D57 1 -0.21926 -0.18023 -0.17349 -0.15629 -0.14365 RFO step: Lambda0=1.661038675D-05 Lambda=-6.27041790D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04008477 RMS(Int)= 0.00082033 Iteration 2 RMS(Cart)= 0.00080020 RMS(Int)= 0.00023848 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00023848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02832 -0.00006 0.00000 -0.00046 -0.00046 2.02785 R2 2.63435 0.00158 0.00000 0.00613 0.00651 2.64086 R3 2.59320 0.00107 0.00000 -0.00187 -0.00168 2.59152 R4 2.02988 -0.00027 0.00000 -0.00137 -0.00137 2.02852 R5 2.58683 0.00056 0.00000 0.00116 0.00136 2.58819 R6 2.02721 0.00025 0.00000 0.00129 0.00160 2.02881 R7 2.02627 0.00022 0.00000 0.00028 0.00057 2.02684 R8 4.05771 -0.00035 0.00000 0.02339 0.02312 4.08084 R9 4.54981 0.00017 0.00000 0.00775 0.00762 4.55743 R10 4.80737 -0.00023 0.00000 0.03836 0.03832 4.84569 R11 4.52479 -0.00010 0.00000 0.00819 0.00797 4.53276 R12 2.02781 -0.00033 0.00000 -0.00237 -0.00236 2.02546 R13 2.03083 -0.00045 0.00000 -0.00543 -0.00538 2.02545 R14 4.27551 -0.00004 0.00000 -0.02442 -0.02456 4.25095 R15 4.57031 0.00060 0.00000 0.00137 0.00131 4.57162 R16 6.98343 0.00059 0.00000 -0.16459 -0.16473 6.81870 R17 4.65021 -0.00114 0.00000 -0.03975 -0.03980 4.61041 R18 5.12463 0.00000 0.00000 -0.02816 -0.02794 5.09669 R19 2.60483 0.00138 0.00000 -0.00499 -0.00538 2.59944 R20 2.02916 -0.00029 0.00000 0.00109 0.00134 2.03049 R21 2.68532 -0.00199 0.00000 -0.00509 -0.00509 2.68023 R22 2.01535 0.00118 0.00000 0.00779 0.00792 2.02327 R23 2.62151 0.00106 0.00000 -0.00562 -0.00566 2.61585 R24 2.73815 -0.00011 0.00000 0.00134 0.00134 2.73949 R25 2.72998 0.00336 0.00000 0.01180 0.01194 2.74192 R26 2.03980 -0.00006 0.00000 -0.00029 -0.00029 2.03951 R27 2.04898 -0.00016 0.00000 -0.00028 -0.00028 2.04871 R28 2.04256 0.00044 0.00000 0.00029 0.00029 2.04285 R29 2.04166 -0.00044 0.00000 -0.00095 -0.00095 2.04071 R30 2.02806 0.00089 0.00000 0.00245 0.00267 2.03073 R31 2.04169 0.00019 0.00000 0.00265 0.00265 2.04434 A1 2.07136 0.00008 0.00000 0.00065 0.00069 2.07205 A2 2.08083 0.00021 0.00000 0.00167 0.00174 2.08257 A3 2.10054 -0.00019 0.00000 -0.00183 -0.00197 2.09857 A4 2.06480 0.00070 0.00000 0.00285 0.00292 2.06771 A5 2.12064 -0.00088 0.00000 -0.00533 -0.00548 2.11516 A6 2.07294 0.00024 0.00000 0.00311 0.00318 2.07612 A7 2.08763 0.00032 0.00000 0.00169 0.00193 2.08956 A8 2.09864 -0.00020 0.00000 0.00341 0.00353 2.10218 A9 1.80209 0.00023 0.00000 -0.00751 -0.00772 1.79437 A10 2.24290 0.00010 0.00000 -0.00060 -0.00139 2.24152 A11 2.01162 -0.00026 0.00000 -0.00300 -0.00328 2.00834 A12 1.57635 -0.00004 0.00000 -0.01257 -0.01241 1.56394 A13 1.23305 0.00008 0.00000 0.00905 0.00927 1.24232 A14 2.11093 -0.00045 0.00000 -0.00314 -0.00324 2.10769 A15 2.09483 0.00009 0.00000 -0.00498 -0.00489 2.08993 A16 1.73977 0.00056 0.00000 0.01840 0.01821 1.75798 A17 2.19402 0.00078 0.00000 0.01943 0.01875 2.21277 A18 1.00572 0.00045 0.00000 0.01041 0.01113 1.01685 A19 2.00601 0.00024 0.00000 0.00464 0.00461 2.01062 A20 1.28248 -0.00045 0.00000 -0.02435 -0.02409 1.25839 A21 2.11787 0.00105 0.00000 0.03061 0.03083 2.14871 A22 1.54884 -0.00004 0.00000 0.01272 0.01300 1.56184 A23 1.89727 -0.00124 0.00000 -0.03383 -0.03439 1.86288 A24 0.78620 0.00082 0.00000 0.02284 0.02306 0.80926 A25 1.22604 0.00082 0.00000 0.02428 0.02447 1.25051 A26 1.95558 -0.00015 0.00000 -0.00493 -0.00539 1.95019 A27 1.65936 -0.00008 0.00000 0.00673 0.00699 1.66635 A28 0.74892 0.00006 0.00000 -0.00487 -0.00481 0.74412 A29 2.37157 0.00001 0.00000 -0.00237 -0.00356 2.36801 A30 1.45184 0.00024 0.00000 -0.02629 -0.02608 1.42576 A31 1.34405 -0.00054 0.00000 0.02314 0.02351 1.36757 A32 1.81707 -0.00033 0.00000 -0.02440 -0.02455 1.79252 A33 1.24402 0.00023 0.00000 0.00880 0.00907 1.25309 A34 2.08655 -0.00033 0.00000 0.01424 0.01408 2.10063 A35 2.05331 -0.00061 0.00000 0.00337 0.00354 2.05685 A36 2.08407 0.00189 0.00000 0.00237 0.00244 2.08650 A37 2.00752 -0.00153 0.00000 -0.00304 -0.00318 2.00433 A38 1.83678 -0.00016 0.00000 0.00914 0.00875 1.84553 A39 1.81046 -0.00083 0.00000 -0.02197 -0.02162 1.78884 A40 0.70893 -0.00003 0.00000 0.00451 0.00452 0.71345 A41 1.61464 -0.00061 0.00000 0.02027 0.02007 1.63470 A42 1.24740 0.00023 0.00000 -0.00647 -0.00624 1.24115 A43 2.24527 -0.00088 0.00000 -0.02391 -0.02393 2.22135 A44 2.23311 -0.00029 0.00000 0.01120 0.01043 2.24354 A45 1.29026 0.00008 0.00000 0.02396 0.02397 1.31423 A46 1.55407 -0.00094 0.00000 -0.03462 -0.03410 1.51997 A47 2.07824 -0.00082 0.00000 -0.00601 -0.00576 2.07248 A48 2.15889 0.00202 0.00000 0.01051 0.01046 2.16935 A49 1.92909 -0.00099 0.00000 -0.00441 -0.00454 1.92455 A50 1.98445 -0.00293 0.00000 -0.00130 -0.00130 1.98315 A51 2.11702 0.00209 0.00000 0.00961 0.00956 2.12658 A52 1.85617 0.00023 0.00000 0.00066 0.00066 1.85682 A53 1.93254 -0.00006 0.00000 -0.00243 -0.00243 1.93011 A54 1.93303 -0.00043 0.00000 0.00138 0.00138 1.93442 A55 1.90995 0.00012 0.00000 0.00074 0.00074 1.91069 A56 1.92214 0.00010 0.00000 0.00008 0.00008 1.92222 A57 1.90945 0.00005 0.00000 -0.00041 -0.00041 1.90904 A58 1.92475 -0.00062 0.00000 -0.01396 -0.01399 1.91076 A59 1.94655 -0.00230 0.00000 -0.01903 -0.01887 1.92768 A60 1.83391 0.00225 0.00000 0.01580 0.01574 1.84965 A61 1.92598 0.00084 0.00000 0.01253 0.01238 1.93836 A62 1.89992 0.00001 0.00000 0.00596 0.00596 1.90588 A63 1.93036 -0.00011 0.00000 -0.00097 -0.00103 1.92933 A64 1.20913 0.00098 0.00000 0.03835 0.03850 1.24763 D1 -0.04469 -0.00035 0.00000 -0.00390 -0.00394 -0.04863 D2 2.85647 -0.00001 0.00000 -0.00046 -0.00053 2.85594 D3 -2.92170 -0.00083 0.00000 -0.00620 -0.00613 -2.92783 D4 -0.02053 -0.00048 0.00000 -0.00276 -0.00272 -0.02325 D5 0.05307 0.00028 0.00000 0.01142 0.01129 0.06437 D6 2.74247 -0.00014 0.00000 0.01590 0.01597 2.75844 D7 -1.83926 0.00002 0.00000 0.00384 0.00374 -1.83552 D8 -1.99619 -0.00013 0.00000 0.03085 0.03092 -1.96527 D9 2.92865 0.00073 0.00000 0.01358 0.01334 2.94199 D10 -0.66513 0.00032 0.00000 0.01806 0.01801 -0.64713 D11 1.03632 0.00047 0.00000 0.00600 0.00579 1.04211 D12 0.87939 0.00032 0.00000 0.03301 0.03296 0.91235 D13 0.58336 -0.00025 0.00000 0.00475 0.00471 0.58807 D14 -2.97525 -0.00053 0.00000 -0.00387 -0.00387 -2.97912 D15 -1.03740 0.00011 0.00000 0.00487 0.00499 -1.03241 D16 -1.01014 0.00022 0.00000 0.02862 0.02900 -0.98114 D17 -1.33223 -0.00196 0.00000 -0.03929 -0.03958 -1.37181 D18 -2.79975 0.00015 0.00000 0.00817 0.00809 -2.79166 D19 -0.07518 -0.00013 0.00000 -0.00046 -0.00049 -0.07567 D20 1.86268 0.00052 0.00000 0.00828 0.00837 1.87105 D21 1.88993 0.00062 0.00000 0.03203 0.03239 1.92232 D22 1.56784 -0.00155 0.00000 -0.03588 -0.03620 1.53165 D23 -0.76534 -0.00026 0.00000 -0.04927 -0.04916 -0.81450 D24 1.40930 0.00181 0.00000 -0.04474 -0.04461 1.36469 D25 1.01704 0.00068 0.00000 -0.04013 -0.04027 0.97677 D26 -1.27256 -0.00113 0.00000 -0.04501 -0.04501 -1.31758 D27 1.37117 0.00300 0.00000 0.00765 0.00753 1.37870 D28 -0.91843 0.00119 0.00000 0.00276 0.00278 -0.91565 D29 -2.12054 -0.00145 0.00000 -0.06749 -0.06707 -2.18761 D30 2.25896 -0.00059 0.00000 -0.05388 -0.05422 2.20475 D31 -0.12638 -0.00063 0.00000 -0.05415 -0.05348 -0.17986 D32 1.43778 0.00116 0.00000 -0.01460 -0.01485 1.42293 D33 1.29767 0.00016 0.00000 -0.01615 -0.01655 1.28112 D34 -0.14868 -0.00006 0.00000 0.05098 0.05095 -0.09773 D35 -0.54659 0.00019 0.00000 0.03979 0.03986 -0.50673 D36 -0.16828 -0.00057 0.00000 0.06980 0.06999 -0.09829 D37 -1.77093 0.00015 0.00000 0.03467 0.03486 -1.73607 D38 1.91977 0.00001 0.00000 0.03607 0.03611 1.95588 D39 -0.28111 0.00031 0.00000 0.08326 0.08312 -0.19799 D40 -0.67902 0.00056 0.00000 0.07208 0.07203 -0.60699 D41 -0.30070 -0.00020 0.00000 0.10208 0.10215 -0.19855 D42 -1.90336 0.00051 0.00000 0.06696 0.06702 -1.83633 D43 1.78734 0.00037 0.00000 0.06835 0.06828 1.85562 D44 0.31842 -0.00008 0.00000 0.04145 0.04118 0.35959 D45 -0.07949 0.00017 0.00000 0.03027 0.03009 -0.04940 D46 0.29882 -0.00059 0.00000 0.06027 0.06021 0.35904 D47 -1.30383 0.00012 0.00000 0.02514 0.02508 -1.27875 D48 2.38687 -0.00002 0.00000 0.02654 0.02634 2.41321 D49 1.64482 -0.00006 0.00000 0.04024 0.04003 1.68485 D50 1.24691 0.00019 0.00000 0.02905 0.02894 1.27585 D51 1.62523 -0.00057 0.00000 0.05906 0.05907 1.68429 D52 0.02258 0.00015 0.00000 0.02393 0.02393 0.04651 D53 -2.56991 0.00001 0.00000 0.02533 0.02519 -2.54472 D54 -2.06406 -0.00104 0.00000 0.04432 0.04427 -2.01979 D55 -2.46197 -0.00079 0.00000 0.03314 0.03318 -2.42879 D56 -2.08365 -0.00155 0.00000 0.06314 0.06331 -2.02035 D57 2.59688 -0.00084 0.00000 0.02802 0.02818 2.62505 D58 0.00439 -0.00098 0.00000 0.02941 0.02943 0.03382 D59 2.78858 0.00061 0.00000 0.00094 0.00093 2.78951 D60 2.49462 0.00098 0.00000 -0.01045 -0.01006 2.48456 D61 2.59609 -0.00018 0.00000 0.02119 0.02127 2.61736 D62 -1.42016 0.00116 0.00000 0.00057 0.00022 -1.41994 D63 1.16836 0.00044 0.00000 0.00649 0.00637 1.17473 D64 1.28938 -0.00082 0.00000 -0.01509 -0.01502 1.27436 D65 1.42364 -0.00058 0.00000 0.00578 0.00548 1.42911 D66 1.59489 -0.00109 0.00000 -0.02505 -0.02510 1.56979 D67 -0.79140 -0.00117 0.00000 -0.01466 -0.01420 -0.80560 D68 2.85894 -0.00125 0.00000 -0.01245 -0.01222 2.84672 D69 3.10831 0.00006 0.00000 -0.05088 -0.05088 3.05743 D70 -1.10147 0.00031 0.00000 -0.05092 -0.05092 -1.15239 D71 1.01998 0.00004 0.00000 -0.05214 -0.05214 0.96784 D72 -1.57448 0.00044 0.00000 -0.04519 -0.04534 -1.61982 D73 0.57190 -0.00052 0.00000 -0.05231 -0.05207 0.51983 D74 2.66398 -0.00052 0.00000 -0.05407 -0.05403 2.60995 D75 -0.96278 0.00114 0.00000 0.01411 0.01406 -0.94872 D76 1.18290 -0.00066 0.00000 -0.00815 -0.00820 1.17470 D77 -2.99697 -0.00016 0.00000 0.00688 0.00684 -2.99013 Item Value Threshold Converged? Maximum Force 0.003363 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.173618 0.001800 NO RMS Displacement 0.039988 0.001200 NO Predicted change in Energy=-3.512615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214430 1.434768 0.004929 2 1 0 -2.204650 1.441366 -0.408534 3 6 0 -0.387851 0.337010 -0.249341 4 1 0 -0.787324 -0.484725 -0.812774 5 6 0 -0.683333 2.600441 0.494630 6 1 0 -1.282202 3.491278 0.514270 7 1 0 0.117544 2.575421 1.207615 8 6 0 0.964572 0.404819 -0.043933 9 1 0 1.369157 0.998299 0.751619 10 1 0 1.594799 -0.392433 -0.384528 11 6 0 0.733902 3.160764 -1.035356 12 6 0 1.513164 2.095456 -1.422722 13 1 0 1.167263 3.883475 -0.368707 14 1 0 2.498876 2.003398 -1.015005 15 8 0 -0.233738 3.682046 -1.931769 16 8 0 1.452069 1.496977 -2.669411 17 6 0 0.317699 4.589890 -2.918328 18 1 0 -0.492613 4.844897 -3.584041 19 1 0 0.690932 5.489455 -2.442079 20 1 0 1.118257 4.117674 -3.470358 21 6 0 0.187606 1.152198 -3.291945 22 1 0 -0.067669 0.131756 -3.047583 23 1 0 -0.583952 1.829753 -2.975052 24 1 0 0.349064 1.232858 -4.358599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073094 0.000000 3 C 1.397483 2.132066 0.000000 4 H 2.129674 2.425293 1.073445 0.000000 5 C 1.371373 2.115081 2.400817 3.352367 0.000000 6 H 2.119729 2.429941 3.366358 4.220728 1.073601 7 H 2.126428 3.048049 2.718203 3.776936 1.072556 8 C 2.410649 3.354300 1.369612 2.109868 2.797570 9 H 2.724513 3.783432 2.127510 3.049113 2.616413 10 H 3.373738 4.218910 2.116899 2.422069 3.862655 11 C 2.803080 3.461838 3.138429 3.956420 2.159485 12 C 3.148724 3.908779 2.843029 3.510215 2.959028 13 H 3.436310 4.163565 3.874279 4.806118 2.411686 14 H 3.892589 4.775651 3.419983 4.126834 3.572382 15 O 3.124551 3.350431 3.747477 4.349780 2.694331 16 O 3.777060 4.299564 3.253855 3.519818 3.973504 17 C 4.565922 4.751264 5.070334 5.604119 4.075323 18 H 5.003070 4.959732 5.608231 6.014287 4.659347 19 H 5.104776 5.376498 5.702593 6.366372 4.342726 20 H 4.971623 5.251581 5.190062 5.645889 4.611817 21 C 3.593735 3.757734 3.202050 3.126706 4.146577 22 H 3.511514 3.639553 2.823970 2.427411 4.361275 23 H 3.071450 3.060151 3.113879 3.173895 3.555634 24 H 4.639576 4.708285 4.269847 4.100530 5.146840 6 7 8 9 10 6 H 0.000000 7 H 1.810748 0.000000 8 C 3.858213 2.644871 0.000000 9 H 3.647051 2.064409 1.071825 0.000000 10 H 4.916114 3.677684 1.071822 1.809939 0.000000 11 C 2.564226 2.398634 2.937918 2.876297 3.713480 12 C 3.676184 3.016089 2.249504 2.439724 2.697055 13 H 2.633124 2.301675 3.499658 3.101634 4.297258 14 H 4.341546 3.307264 2.419200 2.325393 2.637208 15 O 2.668103 3.347200 3.967379 4.119751 4.726403 16 O 4.646428 4.239733 2.885065 3.458179 2.968322 17 C 3.943267 4.595819 5.118146 5.241527 5.733644 18 H 4.387697 5.336926 5.862598 6.087730 6.482577 19 H 4.077495 4.705384 5.628456 5.552494 6.296595 20 H 4.693808 5.026271 5.054632 5.255335 5.485482 21 C 4.703074 4.719800 3.422256 4.215467 3.580384 22 H 5.044628 4.910449 3.187789 4.153228 3.182835 23 H 3.927287 4.306138 3.608299 4.288826 4.049183 24 H 5.613051 5.730516 4.436310 5.216315 4.470645 11 12 13 14 15 11 C 0.000000 12 C 1.375566 0.000000 13 H 1.074492 2.104188 0.000000 14 H 2.110697 1.070671 2.392819 0.000000 15 O 1.418316 2.414139 2.108682 3.335491 0.000000 16 O 2.440100 1.384249 3.327120 2.022208 2.856674 17 C 2.400252 3.144547 2.778731 3.882025 1.449676 18 H 3.291875 4.031609 3.744048 4.860358 2.036969 19 H 2.720941 3.637910 2.665508 4.178253 2.093360 20 H 2.644360 2.904846 3.110866 3.522078 2.094020 21 C 3.070012 2.478071 4.118849 3.354246 2.903058 22 H 3.723770 2.999220 4.772507 3.771149 3.725208 23 H 2.696433 2.622636 3.752007 3.657289 2.154549 24 H 3.861200 3.273924 4.859471 4.049079 3.496811 16 17 18 19 20 16 O 0.000000 17 C 3.303766 0.000000 18 H 3.978305 1.079263 0.000000 19 H 4.070736 1.084128 1.766441 0.000000 20 H 2.760616 1.081027 1.771068 1.766847 0.000000 21 C 1.450961 3.460382 3.766172 4.448305 3.113197 22 H 2.077605 4.476625 4.762569 5.444910 4.180036 23 H 2.085554 2.904230 3.077387 3.911881 2.894379 24 H 2.034634 3.653085 3.788824 4.680656 3.114931 21 22 23 24 21 C 0.000000 22 H 1.079898 0.000000 23 H 1.074618 1.776232 0.000000 24 H 1.081816 1.762060 1.772288 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.650923 1.036162 0.930966 2 1 0 1.499107 1.204784 1.979799 3 6 0 2.166819 -0.194693 0.516471 4 1 0 2.436917 -0.914701 1.265417 5 6 0 1.063770 1.879888 0.023199 6 1 0 0.509652 2.731824 0.369288 7 1 0 1.456138 1.966377 -0.971257 8 6 0 2.076092 -0.598353 -0.789157 9 1 0 2.127628 0.114253 -1.588122 10 1 0 2.341635 -1.602128 -1.055097 11 6 0 -0.563527 0.691003 -0.752581 12 6 0 -0.154653 -0.581296 -1.078558 13 1 0 -0.696608 1.395876 -1.552565 14 1 0 0.055963 -0.807660 -2.103613 15 8 0 -1.417851 0.886977 0.362473 16 8 0 -0.552481 -1.724473 -0.406976 17 6 0 -2.815904 0.633407 0.074879 18 1 0 -3.342192 0.731306 1.012026 19 1 0 -3.197832 1.361368 -0.631900 20 1 0 -2.951694 -0.361306 -0.326029 21 6 0 -0.553557 -1.799833 1.042026 22 1 0 0.386392 -2.208559 1.382053 23 1 0 -0.729332 -0.829168 1.468307 24 1 0 -1.352895 -2.480002 1.304236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7361737 1.1687050 0.9094735 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.6486236440 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083065996 A.U. after 12 cycles Convg = 0.6331D-08 -V/T = 2.0025 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 0.000992486 -0.000551523 -0.000146782 2 1 -0.000033942 0.000041198 0.000022571 3 6 0.000348078 0.002420577 0.000901411 4 1 -0.000096097 -0.000156403 -0.000057056 5 6 -0.000847523 0.000611648 0.000103888 6 1 0.000478236 -0.000330457 0.000101569 7 1 -0.000339612 -0.000269889 -0.000195701 8 6 -0.002365764 -0.001250617 0.001267102 9 1 0.000306771 -0.000043414 -0.000590956 10 1 0.001520114 -0.000884230 -0.000327556 11 6 -0.001559904 0.001401258 0.001427582 12 6 0.001994336 0.000038403 0.001496238 13 1 -0.000461893 -0.000742303 -0.000133114 14 1 -0.001153011 0.000403365 -0.000273439 15 8 0.000194278 0.001842023 0.000557099 16 8 0.000183056 0.000039690 -0.005239026 17 6 0.000402530 -0.000229119 0.000251187 18 1 -0.000021936 0.000167024 0.000037950 19 1 0.000204127 -0.000129367 -0.000060307 20 1 -0.000003475 -0.000543325 -0.000134951 21 6 0.001563869 0.000218636 0.000972105 22 1 -0.000788263 0.000451714 -0.000023723 23 1 -0.000698895 -0.002473105 -0.001171615 24 1 0.000182433 -0.000031786 0.001215524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005239026 RMS 0.001072995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003732838 RMS 0.000579181 Search for a saddle point. Step number 54 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 49 50 51 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04574 0.00078 0.00201 0.00636 0.00764 Eigenvalues --- 0.01130 0.01320 0.01558 0.01721 0.01804 Eigenvalues --- 0.01908 0.02286 0.02461 0.02581 0.02967 Eigenvalues --- 0.03140 0.03759 0.04109 0.05093 0.05556 Eigenvalues --- 0.06244 0.06399 0.06836 0.07581 0.07986 Eigenvalues --- 0.08306 0.09704 0.09942 0.10208 0.10717 Eigenvalues --- 0.11196 0.11950 0.12168 0.12962 0.13815 Eigenvalues --- 0.14298 0.14518 0.15168 0.16160 0.17104 Eigenvalues --- 0.21094 0.22180 0.26011 0.27985 0.28193 Eigenvalues --- 0.29545 0.30272 0.30428 0.31661 0.32597 Eigenvalues --- 0.33577 0.34801 0.37598 0.37746 0.39451 Eigenvalues --- 0.39730 0.39987 0.40317 0.40447 0.41107 Eigenvalues --- 0.42793 0.43914 0.46245 0.49961 0.79623 Eigenvalues --- 2.35054 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.41607 -0.35096 -0.30230 -0.30209 -0.25159 D6 R17 R15 D10 D57 1 -0.21776 -0.19234 -0.17556 -0.15454 -0.14351 RFO step: Lambda0=4.442341264D-07 Lambda=-2.75708807D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01814694 RMS(Int)= 0.00019406 Iteration 2 RMS(Cart)= 0.00019098 RMS(Int)= 0.00006818 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02785 0.00002 0.00000 0.00003 0.00003 2.02789 R2 2.64086 -0.00015 0.00000 -0.00111 -0.00104 2.63982 R3 2.59152 -0.00001 0.00000 -0.00166 -0.00163 2.58989 R4 2.02852 0.00019 0.00000 0.00059 0.00059 2.02910 R5 2.58819 -0.00052 0.00000 -0.00441 -0.00436 2.58384 R6 2.02881 -0.00019 0.00000 -0.00067 -0.00061 2.02820 R7 2.02684 -0.00028 0.00000 0.00007 0.00013 2.02697 R8 4.08084 -0.00007 0.00000 0.00946 0.00942 4.09026 R9 4.55743 -0.00012 0.00000 -0.00749 -0.00752 4.54990 R10 4.84569 -0.00034 0.00000 0.01396 0.01395 4.85964 R11 4.53276 0.00013 0.00000 0.00652 0.00649 4.53925 R12 2.02546 -0.00032 0.00000 -0.00254 -0.00246 2.02300 R13 2.02545 0.00142 0.00000 0.00754 0.00758 2.03303 R14 4.25095 0.00039 0.00000 -0.00268 -0.00266 4.24829 R15 4.57162 0.00022 0.00000 0.01116 0.01110 4.58272 R16 6.81870 0.00015 0.00000 -0.05372 -0.05378 6.76492 R17 4.61041 -0.00010 0.00000 -0.00744 -0.00746 4.60295 R18 5.09669 0.00043 0.00000 -0.02513 -0.02512 5.07158 R19 2.59944 0.00221 0.00000 0.00292 0.00285 2.60229 R20 2.03049 -0.00064 0.00000 -0.00207 -0.00203 2.02846 R21 2.68023 -0.00053 0.00000 -0.00084 -0.00084 2.67939 R22 2.02327 -0.00129 0.00000 -0.00784 -0.00774 2.01554 R23 2.61585 0.00373 0.00000 0.01821 0.01819 2.63404 R24 2.73949 -0.00030 0.00000 0.00106 0.00106 2.74055 R25 2.74192 -0.00037 0.00000 -0.00706 -0.00702 2.73490 R26 2.03951 0.00003 0.00000 0.00016 0.00016 2.03968 R27 2.04871 -0.00006 0.00000 -0.00022 -0.00022 2.04849 R28 2.04285 0.00030 0.00000 -0.00012 -0.00012 2.04273 R29 2.04071 -0.00025 0.00000 0.00046 0.00046 2.04117 R30 2.03073 -0.00059 0.00000 -0.00500 -0.00492 2.02582 R31 2.04434 -0.00117 0.00000 -0.00187 -0.00187 2.04246 A1 2.07205 -0.00004 0.00000 -0.00136 -0.00137 2.07068 A2 2.08257 -0.00010 0.00000 -0.00017 -0.00016 2.08241 A3 2.09857 0.00020 0.00000 0.00073 0.00072 2.09928 A4 2.06771 -0.00007 0.00000 -0.00045 -0.00045 2.06726 A5 2.11516 0.00025 0.00000 0.00143 0.00144 2.11660 A6 2.07612 -0.00015 0.00000 -0.00103 -0.00104 2.07508 A7 2.08956 0.00039 0.00000 0.00268 0.00271 2.09228 A8 2.10218 -0.00029 0.00000 -0.00181 -0.00179 2.10039 A9 1.79437 -0.00012 0.00000 -0.00515 -0.00519 1.78918 A10 2.24152 -0.00033 0.00000 -0.00311 -0.00321 2.23830 A11 2.00834 -0.00009 0.00000 0.00035 0.00031 2.00864 A12 1.56394 0.00008 0.00000 -0.00357 -0.00355 1.56039 A13 1.24232 0.00013 0.00000 0.00425 0.00427 1.24660 A14 2.10769 -0.00026 0.00000 0.00494 0.00489 2.11258 A15 2.08993 0.00076 0.00000 0.01129 0.01132 2.10126 A16 1.75798 0.00000 0.00000 0.00624 0.00615 1.76414 A17 2.21277 -0.00036 0.00000 0.00213 0.00188 2.21465 A18 1.01685 -0.00001 0.00000 0.00292 0.00318 1.02003 A19 2.01062 -0.00029 0.00000 -0.01195 -0.01202 1.99860 A20 1.25839 -0.00013 0.00000 -0.01228 -0.01213 1.24626 A21 2.14871 0.00057 0.00000 0.02180 0.02173 2.17044 A22 1.56184 -0.00025 0.00000 -0.00695 -0.00686 1.55498 A23 1.86288 -0.00066 0.00000 -0.02283 -0.02284 1.84004 A24 0.80926 0.00042 0.00000 0.01226 0.01225 0.82150 A25 1.25051 0.00005 0.00000 0.00964 0.00964 1.26015 A26 1.95019 -0.00009 0.00000 0.00036 0.00025 1.95043 A27 1.66635 0.00014 0.00000 0.00348 0.00353 1.66988 A28 0.74412 -0.00009 0.00000 -0.00187 -0.00185 0.74226 A29 2.36801 -0.00008 0.00000 0.00088 0.00062 2.36863 A30 1.42576 0.00023 0.00000 -0.01327 -0.01324 1.41251 A31 1.36757 -0.00011 0.00000 0.00971 0.00976 1.37733 A32 1.79252 -0.00009 0.00000 -0.00921 -0.00924 1.78328 A33 1.25309 0.00005 0.00000 -0.00185 -0.00183 1.25125 A34 2.10063 -0.00009 0.00000 0.00581 0.00580 2.10643 A35 2.05685 -0.00044 0.00000 -0.00361 -0.00358 2.05326 A36 2.08650 0.00082 0.00000 0.00354 0.00354 2.09004 A37 2.00433 -0.00055 0.00000 0.00229 0.00227 2.00660 A38 1.84553 -0.00035 0.00000 0.00030 0.00023 1.84576 A39 1.78884 -0.00008 0.00000 -0.00201 -0.00193 1.78691 A40 0.71345 0.00010 0.00000 0.00105 0.00104 0.71449 A41 1.63470 -0.00037 0.00000 0.01041 0.01038 1.64508 A42 1.24115 0.00006 0.00000 -0.00364 -0.00351 1.23764 A43 2.22135 -0.00021 0.00000 -0.00593 -0.00600 2.21534 A44 2.24354 -0.00004 0.00000 0.00551 0.00537 2.24892 A45 1.31423 0.00005 0.00000 0.01227 0.01234 1.32657 A46 1.51997 -0.00029 0.00000 -0.00928 -0.00922 1.51076 A47 2.07248 -0.00062 0.00000 -0.00696 -0.00696 2.06552 A48 2.16935 0.00073 0.00000 0.00112 0.00111 2.17047 A49 1.92455 -0.00004 0.00000 0.00253 0.00253 1.92709 A50 1.98315 -0.00231 0.00000 -0.00204 -0.00204 1.98111 A51 2.12658 -0.00080 0.00000 -0.00772 -0.00787 2.11871 A52 1.85682 0.00018 0.00000 0.00038 0.00038 1.85721 A53 1.93011 0.00023 0.00000 -0.00035 -0.00035 1.92975 A54 1.93442 -0.00067 0.00000 -0.00070 -0.00070 1.93372 A55 1.91069 0.00003 0.00000 0.00015 0.00015 1.91084 A56 1.92222 0.00007 0.00000 -0.00102 -0.00102 1.92121 A57 1.90904 0.00016 0.00000 0.00149 0.00149 1.91053 A58 1.91076 0.00073 0.00000 0.00302 0.00292 1.91368 A59 1.92768 0.00086 0.00000 0.01556 0.01573 1.94341 A60 1.84965 -0.00079 0.00000 -0.00847 -0.00843 1.84122 A61 1.93836 -0.00086 0.00000 -0.01458 -0.01462 1.92374 A62 1.90588 0.00015 0.00000 0.00234 0.00234 1.90822 A63 1.92933 -0.00008 0.00000 0.00247 0.00243 1.93176 A64 1.24763 0.00020 0.00000 0.01078 0.01081 1.25844 D1 -0.04863 -0.00013 0.00000 -0.00148 -0.00149 -0.05012 D2 2.85594 0.00002 0.00000 -0.00186 -0.00188 2.85406 D3 -2.92783 -0.00037 0.00000 0.00200 0.00200 -2.92582 D4 -0.02325 -0.00022 0.00000 0.00162 0.00161 -0.02165 D5 0.06437 0.00001 0.00000 0.00657 0.00653 0.07090 D6 2.75844 0.00001 0.00000 0.00976 0.00976 2.76820 D7 -1.83552 0.00005 0.00000 0.00473 0.00473 -1.83079 D8 -1.96527 -0.00023 0.00000 0.01249 0.01248 -1.95279 D9 2.94199 0.00026 0.00000 0.00289 0.00284 2.94483 D10 -0.64713 0.00025 0.00000 0.00608 0.00607 -0.64106 D11 1.04211 0.00030 0.00000 0.00106 0.00103 1.04314 D12 0.91235 0.00002 0.00000 0.00882 0.00879 0.92114 D13 0.58807 -0.00035 0.00000 0.00280 0.00281 0.59087 D14 -2.97912 0.00016 0.00000 0.01153 0.01155 -2.96757 D15 -1.03241 -0.00009 0.00000 0.00051 0.00059 -1.03182 D16 -0.98114 0.00024 0.00000 0.01483 0.01482 -0.96632 D17 -1.37181 -0.00116 0.00000 -0.02324 -0.02329 -1.39510 D18 -2.79166 -0.00019 0.00000 0.00250 0.00249 -2.78917 D19 -0.07567 0.00032 0.00000 0.01123 0.01124 -0.06443 D20 1.87105 0.00008 0.00000 0.00020 0.00027 1.87133 D21 1.92232 0.00040 0.00000 0.01453 0.01451 1.93683 D22 1.53165 -0.00100 0.00000 -0.02354 -0.02360 1.50805 D23 -0.81450 0.00018 0.00000 -0.02116 -0.02112 -0.83563 D24 1.36469 0.00117 0.00000 -0.01504 -0.01500 1.34969 D25 0.97677 -0.00007 0.00000 -0.02170 -0.02169 0.95508 D26 -1.31758 -0.00069 0.00000 -0.02203 -0.02202 -1.33960 D27 1.37870 0.00105 0.00000 0.00269 0.00274 1.38144 D28 -0.91565 0.00043 0.00000 0.00236 0.00241 -0.91324 D29 -2.18761 -0.00143 0.00000 -0.04923 -0.04911 -2.23673 D30 2.20475 -0.00085 0.00000 -0.04742 -0.04764 2.15711 D31 -0.17986 -0.00017 0.00000 -0.02344 -0.02329 -0.20315 D32 1.42293 -0.00009 0.00000 -0.02168 -0.02164 1.40129 D33 1.28112 -0.00019 0.00000 -0.01949 -0.01950 1.26162 D34 -0.09773 -0.00002 0.00000 0.02480 0.02476 -0.07298 D35 -0.50673 0.00010 0.00000 0.01897 0.01904 -0.48769 D36 -0.09829 -0.00032 0.00000 0.03129 0.03136 -0.06693 D37 -1.73607 0.00015 0.00000 0.01644 0.01649 -1.71958 D38 1.95588 0.00004 0.00000 0.02305 0.02304 1.97892 D39 -0.19799 0.00008 0.00000 0.03889 0.03882 -0.15917 D40 -0.60699 0.00020 0.00000 0.03306 0.03310 -0.57389 D41 -0.19855 -0.00021 0.00000 0.04538 0.04543 -0.15312 D42 -1.83633 0.00025 0.00000 0.03053 0.03056 -1.80577 D43 1.85562 0.00015 0.00000 0.03713 0.03711 1.89273 D44 0.35959 -0.00013 0.00000 0.01981 0.01969 0.37928 D45 -0.04940 -0.00001 0.00000 0.01397 0.01397 -0.03544 D46 0.35904 -0.00042 0.00000 0.02629 0.02629 0.38533 D47 -1.27875 0.00005 0.00000 0.01144 0.01142 -1.26732 D48 2.41321 -0.00006 0.00000 0.01805 0.01797 2.43118 D49 1.68485 -0.00015 0.00000 0.01285 0.01278 1.69763 D50 1.27585 -0.00003 0.00000 0.00702 0.00706 1.28291 D51 1.68429 -0.00045 0.00000 0.01934 0.01938 1.70368 D52 0.04651 0.00002 0.00000 0.00449 0.00451 0.05102 D53 -2.54472 -0.00009 0.00000 0.01109 0.01106 -2.53366 D54 -2.01979 -0.00066 0.00000 0.01773 0.01767 -2.00212 D55 -2.42879 -0.00054 0.00000 0.01190 0.01195 -2.41684 D56 -2.02035 -0.00096 0.00000 0.02422 0.02428 -1.99607 D57 2.62505 -0.00049 0.00000 0.00937 0.00941 2.63446 D58 0.03382 -0.00060 0.00000 0.01598 0.01596 0.04978 D59 2.78951 0.00055 0.00000 -0.00323 -0.00322 2.78628 D60 2.48456 0.00080 0.00000 -0.00683 -0.00676 2.47781 D61 2.61736 0.00014 0.00000 0.00527 0.00527 2.62263 D62 -1.41994 0.00089 0.00000 0.00114 0.00108 -1.41886 D63 1.17473 0.00041 0.00000 0.00404 0.00403 1.17876 D64 1.27436 -0.00065 0.00000 -0.01412 -0.01412 1.26025 D65 1.42911 -0.00049 0.00000 -0.00034 -0.00047 1.42864 D66 1.56979 -0.00043 0.00000 -0.01382 -0.01390 1.55589 D67 -0.80560 -0.00057 0.00000 -0.01342 -0.01339 -0.81899 D68 2.84672 -0.00049 0.00000 -0.00473 -0.00472 2.84200 D69 3.05743 0.00028 0.00000 -0.03185 -0.03185 3.02558 D70 -1.15239 0.00054 0.00000 -0.03164 -0.03164 -1.18403 D71 0.96784 0.00045 0.00000 -0.03046 -0.03046 0.93738 D72 -1.61982 0.00036 0.00000 -0.00805 -0.00803 -1.62785 D73 0.51983 0.00034 0.00000 -0.01408 -0.01403 0.50579 D74 2.60995 0.00024 0.00000 -0.00769 -0.00762 2.60233 D75 -0.94872 -0.00057 0.00000 -0.00316 -0.00289 -0.95161 D76 1.17470 0.00037 0.00000 0.00143 0.00152 1.17622 D77 -2.99013 -0.00008 0.00000 -0.00375 -0.00368 -2.99381 Item Value Threshold Converged? Maximum Force 0.003733 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.071507 0.001800 NO RMS Displacement 0.018113 0.001200 NO Predicted change in Energy=-1.412222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218885 1.449684 0.019188 2 1 0 -2.211335 1.467771 -0.388593 3 6 0 -0.403870 0.347835 -0.251190 4 1 0 -0.814990 -0.465264 -0.819343 5 6 0 -0.675220 2.606747 0.513082 6 1 0 -1.265656 3.502317 0.548586 7 1 0 0.135343 2.568305 1.214533 8 6 0 0.948497 0.400549 -0.056630 9 1 0 1.369476 0.978526 0.740076 10 1 0 1.581390 -0.391723 -0.416023 11 6 0 0.731516 3.162146 -1.035322 12 6 0 1.515091 2.096708 -1.418966 13 1 0 1.164449 3.884640 -0.369894 14 1 0 2.493665 2.012184 -1.003234 15 8 0 -0.240436 3.678562 -1.929181 16 8 0 1.467925 1.498234 -2.676936 17 6 0 0.308207 4.584096 -2.920235 18 1 0 -0.495564 4.811236 -3.603869 19 1 0 0.653092 5.498454 -2.451103 20 1 0 1.127535 4.120656 -3.451658 21 6 0 0.208810 1.145976 -3.297468 22 1 0 -0.036310 0.120095 -3.064688 23 1 0 -0.579979 1.797335 -2.976904 24 1 0 0.374391 1.241773 -4.361231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073112 0.000000 3 C 1.396934 2.130742 0.000000 4 H 2.129153 2.423210 1.073755 0.000000 5 C 1.370510 2.114222 2.400088 3.351439 0.000000 6 H 2.120319 2.431459 3.366463 4.220904 1.073276 7 H 2.124641 3.047636 2.714697 3.773901 1.072624 8 C 2.409145 3.351671 1.367307 2.107427 2.797917 9 H 2.727871 3.786220 2.127236 3.047656 2.623626 10 H 3.379605 4.224125 2.124941 2.431196 3.866051 11 C 2.801532 3.456810 3.134375 3.949232 2.164470 12 C 3.156193 3.917076 2.846870 3.514617 2.964863 13 H 3.429384 4.151810 3.870749 4.800193 2.407704 14 H 3.891630 4.776106 3.425104 4.137483 3.562941 15 O 3.117916 3.338480 3.733109 4.328181 2.702309 16 O 3.806624 4.332943 3.272809 3.538033 3.999761 17 C 4.560346 4.740125 5.057347 5.583132 4.082243 18 H 4.994974 4.945768 5.583082 5.974702 4.673471 19 H 5.098939 5.357733 5.699619 6.354828 4.348882 20 H 4.968556 5.250545 5.179032 5.633218 4.610967 21 C 3.623639 3.797658 3.208149 3.128157 4.175603 22 H 3.560418 3.702492 2.846531 2.447562 4.403644 23 H 3.083120 3.077221 3.092181 3.135228 3.583884 24 H 4.665814 4.745409 4.277529 4.107745 5.169503 6 7 8 9 10 6 H 0.000000 7 H 1.810708 0.000000 8 C 3.858721 2.641259 0.000000 9 H 3.653781 2.067751 1.070524 0.000000 10 H 4.919319 3.675804 1.075831 1.805285 0.000000 11 C 2.571610 2.402066 2.937914 2.885694 3.706185 12 C 3.685045 3.010220 2.248098 2.435774 2.683762 13 H 2.625869 2.302652 3.504806 3.117622 4.296888 14 H 4.331413 3.284729 2.425072 2.317624 2.637391 15 O 2.687279 3.355118 3.957952 4.123948 4.709131 16 O 4.678975 4.250219 2.888030 3.457710 2.948989 17 C 3.959800 4.603217 5.110017 5.246361 5.714092 18 H 4.421447 5.352175 5.841436 6.085877 6.445687 19 H 4.082192 4.721306 5.639983 5.579120 6.300593 20 H 4.702304 5.016730 5.039590 5.244249 5.457346 21 C 4.745369 4.731446 3.406733 4.204396 3.542770 22 H 5.099654 4.933045 3.177563 4.146006 3.145526 23 H 3.975701 4.321369 3.579840 4.276303 4.002700 24 H 5.648550 5.736373 4.423442 5.204116 4.437321 11 12 13 14 15 11 C 0.000000 12 C 1.377073 0.000000 13 H 1.073416 2.102427 0.000000 14 H 2.104426 1.066576 2.382021 0.000000 15 O 1.417871 2.417531 2.108920 3.333092 0.000000 16 O 2.450673 1.393874 3.333087 2.029179 2.869053 17 C 2.398756 3.146025 2.779681 3.881475 1.450238 18 H 3.289780 4.023083 3.751375 4.851132 2.037797 19 H 2.732933 3.657899 2.682781 4.199775 2.093514 20 H 2.629496 2.894547 3.091008 3.508097 2.093974 21 C 3.074974 2.477708 4.121191 3.351775 2.913422 22 H 3.736570 3.003706 4.782838 3.772317 3.740820 23 H 2.711543 2.627950 3.767807 3.659074 2.179915 24 H 3.857076 3.269409 4.851773 4.044873 3.497258 16 17 18 19 20 16 O 0.000000 17 C 3.305553 0.000000 18 H 3.961120 1.079350 0.000000 19 H 4.088608 1.084012 1.766507 0.000000 20 H 2.755568 1.080965 1.770458 1.767635 0.000000 21 C 1.447244 3.460181 3.744884 4.456208 3.117138 22 H 2.076618 4.479606 4.744306 5.456969 4.184349 23 H 2.091256 2.925427 3.079579 3.936396 2.922125 24 H 2.024459 3.640325 3.751197 4.673927 3.111674 21 22 23 24 21 C 0.000000 22 H 1.080140 0.000000 23 H 1.072016 1.765338 0.000000 24 H 1.080826 1.762913 1.770828 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.663762 1.038589 0.922211 2 1 0 1.510737 1.223903 1.968065 3 6 0 2.158309 -0.207061 0.528254 4 1 0 2.412696 -0.920370 1.289455 5 6 0 1.093168 1.878224 0.001486 6 1 0 0.555675 2.746864 0.330861 7 1 0 1.486154 1.937250 -0.994808 8 6 0 2.065209 -0.629815 -0.768719 9 1 0 2.134154 0.063381 -1.581583 10 1 0 2.301899 -1.646741 -1.028049 11 6 0 -0.556251 0.696461 -0.752027 12 6 0 -0.160675 -0.581100 -1.080184 13 1 0 -0.682273 1.399978 -1.552904 14 1 0 0.047443 -0.799741 -2.103154 15 8 0 -1.401444 0.905710 0.367001 16 8 0 -0.581049 -1.730540 -0.413130 17 6 0 -2.803647 0.664798 0.085970 18 1 0 -3.321056 0.739146 1.030298 19 1 0 -3.189076 1.412862 -0.597349 20 1 0 -2.946382 -0.318857 -0.338924 21 6 0 -0.575824 -1.807980 1.032031 22 1 0 0.354120 -2.241917 1.369086 23 1 0 -0.716047 -0.841947 1.475132 24 1 0 -1.392407 -2.467874 1.288773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7236918 1.1725061 0.9063963 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.1725174862 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083116496 A.U. after 12 cycles Convg = 0.5009D-08 -V/T = 2.0025 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 0.000493885 0.000126362 -0.000387340 2 1 -0.000098942 -0.000008418 0.000218599 3 6 -0.000722015 0.000505568 0.000012170 4 1 -0.000110956 0.000141733 -0.000131863 5 6 -0.000421895 0.000246480 0.000477095 6 1 0.000267518 -0.000193200 -0.000085561 7 1 -0.000366120 -0.000043625 -0.000244134 8 6 0.002868601 -0.003148318 -0.000142145 9 1 -0.000064438 0.001069516 0.000332150 10 1 -0.001591610 0.000327594 0.000459144 11 6 -0.000670432 -0.000287087 -0.000247544 12 6 -0.002476685 0.000293530 -0.003244677 13 1 -0.000371512 -0.000005409 0.000348966 14 1 0.001905684 -0.000673706 0.000334393 15 8 0.000822722 0.001204577 0.000556933 16 8 0.000752089 0.004079600 0.002890514 17 6 0.000082124 -0.000345208 0.000093894 18 1 -0.000058717 0.000230710 0.000162011 19 1 0.000335464 -0.000160226 -0.000042619 20 1 0.000004287 -0.000494263 -0.000166456 21 6 0.001257862 -0.002911572 -0.000677741 22 1 0.000013718 -0.000192319 -0.000381885 23 1 -0.000780383 0.000617554 -0.000344593 24 1 -0.001070248 -0.000379873 0.000210689 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079600 RMS 0.001105028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002502769 RMS 0.000503493 Search for a saddle point. Step number 55 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 49 50 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04578 -0.00380 0.00271 0.00626 0.00868 Eigenvalues --- 0.01131 0.01327 0.01556 0.01718 0.01811 Eigenvalues --- 0.01932 0.02302 0.02465 0.02590 0.02963 Eigenvalues --- 0.03154 0.03762 0.04115 0.05106 0.05576 Eigenvalues --- 0.06257 0.06538 0.06898 0.07692 0.07949 Eigenvalues --- 0.08394 0.09707 0.09901 0.10222 0.10718 Eigenvalues --- 0.11197 0.11950 0.12162 0.13031 0.13863 Eigenvalues --- 0.14380 0.14519 0.15206 0.16215 0.17103 Eigenvalues --- 0.21175 0.22182 0.26459 0.28075 0.28189 Eigenvalues --- 0.29613 0.30422 0.30437 0.31721 0.32580 Eigenvalues --- 0.33595 0.34820 0.37620 0.37762 0.39452 Eigenvalues --- 0.39732 0.39987 0.40318 0.40451 0.41113 Eigenvalues --- 0.42793 0.43931 0.46259 0.50014 0.79710 Eigenvalues --- 2.35146 Eigenvectors required to have negative eigenvalues: R8 R14 R18 R10 R9 1 -0.41549 -0.35138 -0.30251 -0.30171 -0.25164 D6 R17 R15 D10 D57 1 -0.21731 -0.19393 -0.17538 -0.15387 -0.14308 RFO step: Lambda0=5.493889940D-08 Lambda=-3.85267256D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.07108625 RMS(Int)= 0.00273741 Iteration 2 RMS(Cart)= 0.00262141 RMS(Int)= 0.00094251 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00094250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02789 0.00001 0.00000 0.00107 0.00107 2.02896 R2 2.63982 0.00042 0.00000 0.00269 0.00395 2.64378 R3 2.58989 0.00013 0.00000 -0.00833 -0.00796 2.58193 R4 2.02910 0.00000 0.00000 0.00058 0.00058 2.02968 R5 2.58384 0.00092 0.00000 0.00498 0.00592 2.58976 R6 2.02820 -0.00012 0.00000 -0.00147 -0.00071 2.02749 R7 2.02697 -0.00031 0.00000 -0.00187 -0.00172 2.02525 R8 4.09026 -0.00009 0.00000 0.03566 0.03525 4.12551 R9 4.54990 -0.00005 0.00000 -0.03123 -0.03187 4.51803 R10 4.85964 -0.00016 0.00000 0.05777 0.05793 4.91757 R11 4.53925 0.00002 0.00000 0.01354 0.01330 4.55255 R12 2.02300 0.00062 0.00000 0.00500 0.00541 2.02841 R13 2.03303 -0.00146 0.00000 -0.02490 -0.02384 2.00919 R14 4.24829 0.00034 0.00000 -0.03021 -0.03182 4.21647 R15 4.58272 0.00034 0.00000 -0.00069 -0.00143 4.58129 R16 6.76492 0.00013 0.00000 -0.13498 -0.13506 6.62985 R17 4.60295 0.00009 0.00000 -0.08038 -0.07991 4.52304 R18 5.07158 0.00038 0.00000 -0.03887 -0.03905 5.03252 R19 2.60229 -0.00004 0.00000 -0.00806 -0.00933 2.59296 R20 2.02846 0.00013 0.00000 0.00153 0.00228 2.03074 R21 2.67939 -0.00103 0.00000 -0.00844 -0.00844 2.67095 R22 2.01554 0.00173 0.00000 0.02282 0.02382 2.03936 R23 2.63404 -0.00250 0.00000 -0.04025 -0.03979 2.59425 R24 2.74055 -0.00037 0.00000 0.00441 0.00441 2.74496 R25 2.73490 0.00149 0.00000 0.00553 0.00611 2.74101 R26 2.03968 -0.00001 0.00000 0.00045 0.00045 2.04013 R27 2.04849 -0.00005 0.00000 -0.00077 -0.00077 2.04772 R28 2.04273 0.00030 0.00000 0.00040 0.00040 2.04313 R29 2.04117 0.00010 0.00000 -0.00015 -0.00015 2.04102 R30 2.02582 0.00115 0.00000 0.01175 0.01160 2.03742 R31 2.04246 -0.00040 0.00000 0.00061 0.00061 2.04307 A1 2.07068 -0.00007 0.00000 -0.00630 -0.00581 2.06487 A2 2.08241 -0.00017 0.00000 -0.00784 -0.00749 2.07491 A3 2.09928 0.00029 0.00000 0.01528 0.01429 2.11358 A4 2.06726 -0.00007 0.00000 -0.00667 -0.00669 2.06057 A5 2.11660 -0.00007 0.00000 0.00241 0.00198 2.11858 A6 2.07508 0.00015 0.00000 0.00755 0.00783 2.08291 A7 2.09228 0.00017 0.00000 0.00728 0.00864 2.10091 A8 2.10039 -0.00001 0.00000 0.00295 0.00300 2.10339 A9 1.78918 -0.00024 0.00000 -0.01462 -0.01567 1.77351 A10 2.23830 -0.00022 0.00000 -0.00384 -0.00586 2.23244 A11 2.00864 -0.00012 0.00000 -0.00671 -0.00782 2.00083 A12 1.56039 0.00000 0.00000 -0.01555 -0.01562 1.54477 A13 1.24660 0.00005 0.00000 0.00961 0.01036 1.25695 A14 2.11258 -0.00045 0.00000 -0.01394 -0.01459 2.09799 A15 2.10126 -0.00017 0.00000 -0.00941 -0.00812 2.09314 A16 1.76414 -0.00044 0.00000 0.02026 0.01842 1.78256 A17 2.21465 -0.00005 0.00000 0.02032 0.01647 2.23112 A18 1.02003 -0.00027 0.00000 0.04394 0.04693 1.06697 A19 1.99860 0.00070 0.00000 0.02598 0.02552 2.02412 A20 1.24626 -0.00014 0.00000 -0.05655 -0.05524 1.19102 A21 2.17044 0.00002 0.00000 0.03564 0.03454 2.20498 A22 1.55498 0.00026 0.00000 0.03342 0.03447 1.58944 A23 1.84004 -0.00033 0.00000 -0.08512 -0.08585 1.75419 A24 0.82150 0.00015 0.00000 0.01741 0.01798 0.83949 A25 1.26015 0.00040 0.00000 0.02032 0.02093 1.28108 A26 1.95043 0.00004 0.00000 -0.01757 -0.01952 1.93091 A27 1.66988 0.00014 0.00000 0.03589 0.03695 1.70683 A28 0.74226 -0.00010 0.00000 -0.00906 -0.00915 0.73311 A29 2.36863 0.00003 0.00000 -0.01706 -0.02117 2.34746 A30 1.41251 0.00001 0.00000 -0.05671 -0.05665 1.35586 A31 1.37733 -0.00003 0.00000 0.06085 0.06194 1.43927 A32 1.78328 0.00008 0.00000 -0.04837 -0.04928 1.73400 A33 1.25125 -0.00001 0.00000 -0.01061 -0.01008 1.24118 A34 2.10643 -0.00004 0.00000 0.04410 0.04414 2.15056 A35 2.05326 -0.00011 0.00000 -0.00113 -0.00149 2.05178 A36 2.09004 0.00045 0.00000 0.00363 0.00424 2.09428 A37 2.00660 -0.00050 0.00000 0.00619 0.00602 2.01262 A38 1.84576 0.00031 0.00000 0.03410 0.03242 1.87818 A39 1.78691 -0.00033 0.00000 -0.03652 -0.03628 1.75063 A40 0.71449 -0.00003 0.00000 0.01072 0.01091 0.72540 A41 1.64508 0.00002 0.00000 0.05916 0.05832 1.70340 A42 1.23764 -0.00009 0.00000 -0.02184 -0.02136 1.21628 A43 2.21534 -0.00023 0.00000 -0.04357 -0.04558 2.16976 A44 2.24892 -0.00008 0.00000 0.03137 0.02729 2.27620 A45 1.32657 -0.00020 0.00000 0.04230 0.04229 1.36886 A46 1.51076 -0.00028 0.00000 -0.06688 -0.06508 1.44568 A47 2.06552 0.00034 0.00000 0.00668 0.00657 2.07209 A48 2.17047 0.00057 0.00000 0.01391 0.01513 2.18560 A49 1.92709 -0.00084 0.00000 -0.02728 -0.02809 1.89900 A50 1.98111 -0.00163 0.00000 0.00535 0.00535 1.98647 A51 2.11871 0.00123 0.00000 0.00549 0.00575 2.12446 A52 1.85721 0.00011 0.00000 -0.00232 -0.00232 1.85489 A53 1.92975 0.00022 0.00000 -0.00017 -0.00017 1.92958 A54 1.93372 -0.00056 0.00000 -0.00234 -0.00234 1.93138 A55 1.91084 0.00004 0.00000 -0.00032 -0.00032 1.91052 A56 1.92121 0.00012 0.00000 0.00216 0.00215 1.92336 A57 1.91053 0.00007 0.00000 0.00287 0.00287 1.91341 A58 1.91368 0.00034 0.00000 0.00201 0.00158 1.91526 A59 1.94341 -0.00122 0.00000 -0.01907 -0.01857 1.92483 A60 1.84122 0.00133 0.00000 0.01723 0.01736 1.85858 A61 1.92374 0.00060 0.00000 0.01819 0.01803 1.94176 A62 1.90822 -0.00048 0.00000 -0.00336 -0.00335 1.90487 A63 1.93176 -0.00054 0.00000 -0.01516 -0.01515 1.91661 A64 1.25844 -0.00032 0.00000 -0.02123 -0.02161 1.23683 D1 -0.05012 -0.00001 0.00000 -0.00567 -0.00530 -0.05542 D2 2.85406 0.00008 0.00000 0.01115 0.01122 2.86528 D3 -2.92582 -0.00021 0.00000 -0.00922 -0.00833 -2.93415 D4 -0.02165 -0.00012 0.00000 0.00760 0.00820 -0.01345 D5 0.07090 -0.00015 0.00000 0.00667 0.00647 0.07737 D6 2.76820 -0.00006 0.00000 0.01404 0.01452 2.78272 D7 -1.83079 -0.00005 0.00000 -0.00557 -0.00566 -1.83646 D8 -1.95279 -0.00012 0.00000 0.02757 0.02792 -1.92487 D9 2.94483 0.00007 0.00000 0.01050 0.00979 2.95462 D10 -0.64106 0.00016 0.00000 0.01787 0.01784 -0.62322 D11 1.04314 0.00017 0.00000 -0.00174 -0.00234 1.04079 D12 0.92114 0.00010 0.00000 0.03141 0.03124 0.95238 D13 0.59087 -0.00047 0.00000 -0.00242 -0.00259 0.58828 D14 -2.96757 -0.00008 0.00000 0.01100 0.01120 -2.95637 D15 -1.03182 0.00020 0.00000 0.02352 0.02344 -1.00838 D16 -0.96632 0.00009 0.00000 0.07412 0.07493 -0.89138 D17 -1.39510 -0.00057 0.00000 -0.06913 -0.06763 -1.46272 D18 -2.78917 -0.00041 0.00000 0.01258 0.01221 -2.77697 D19 -0.06443 -0.00002 0.00000 0.02601 0.02600 -0.03843 D20 1.87133 0.00026 0.00000 0.03853 0.03824 1.90957 D21 1.93683 0.00016 0.00000 0.08913 0.08973 2.02656 D22 1.50805 -0.00051 0.00000 -0.05412 -0.05283 1.45522 D23 -0.83563 0.00003 0.00000 -0.08126 -0.08060 -0.91622 D24 1.34969 0.00065 0.00000 -0.06412 -0.06320 1.28648 D25 0.95508 -0.00001 0.00000 -0.10178 -0.10233 0.85274 D26 -1.33960 -0.00066 0.00000 -0.11573 -0.11643 -1.45603 D27 1.38144 0.00077 0.00000 0.01382 0.01393 1.39536 D28 -0.91324 0.00013 0.00000 -0.00013 -0.00017 -0.91341 D29 -2.23673 -0.00068 0.00000 -0.09442 -0.09222 -2.32894 D30 2.15711 0.00004 0.00000 -0.08426 -0.08641 2.07070 D31 -0.20315 -0.00070 0.00000 -0.05867 -0.05757 -0.26072 D32 1.40129 0.00039 0.00000 0.02667 0.02578 1.42707 D33 1.26162 -0.00017 0.00000 0.01426 0.01294 1.27456 D34 -0.07298 -0.00011 0.00000 0.10346 0.10377 0.03079 D35 -0.48769 -0.00013 0.00000 0.07745 0.07803 -0.40967 D36 -0.06693 -0.00004 0.00000 0.15568 0.15662 0.08969 D37 -1.71958 0.00000 0.00000 0.07084 0.07145 -1.64813 D38 1.97892 0.00010 0.00000 0.09351 0.09378 2.07270 D39 -0.15917 -0.00007 0.00000 0.15888 0.15793 -0.00124 D40 -0.57389 -0.00009 0.00000 0.13288 0.13219 -0.44170 D41 -0.15312 0.00000 0.00000 0.21111 0.21078 0.05766 D42 -1.80577 0.00004 0.00000 0.12626 0.12562 -1.68016 D43 1.89273 0.00013 0.00000 0.14894 0.14794 2.04067 D44 0.37928 -0.00017 0.00000 0.08425 0.08398 0.46326 D45 -0.03544 -0.00019 0.00000 0.05825 0.05824 0.02280 D46 0.38533 -0.00010 0.00000 0.13648 0.13683 0.52215 D47 -1.26732 -0.00006 0.00000 0.05164 0.05166 -1.21566 D48 2.43118 0.00003 0.00000 0.07431 0.07398 2.50516 D49 1.69763 -0.00016 0.00000 0.04867 0.04837 1.74600 D50 1.28291 -0.00018 0.00000 0.02267 0.02263 1.30554 D51 1.70368 -0.00008 0.00000 0.10090 0.10122 1.80489 D52 0.05102 -0.00004 0.00000 0.01606 0.01605 0.06707 D53 -2.53366 0.00005 0.00000 0.03873 0.03837 -2.49529 D54 -2.00212 -0.00061 0.00000 0.06719 0.06728 -1.93483 D55 -2.41684 -0.00063 0.00000 0.04118 0.04154 -2.37529 D56 -1.99607 -0.00054 0.00000 0.11941 0.12013 -1.87594 D57 2.63446 -0.00050 0.00000 0.03457 0.03497 2.66943 D58 0.04978 -0.00041 0.00000 0.05724 0.05729 0.10707 D59 2.78628 0.00054 0.00000 0.01487 0.01502 2.80130 D60 2.47781 0.00072 0.00000 0.00145 0.00218 2.47999 D61 2.62263 0.00025 0.00000 0.04379 0.04411 2.66674 D62 -1.41886 0.00089 0.00000 0.02029 0.01949 -1.39937 D63 1.17876 0.00055 0.00000 0.03612 0.03572 1.21448 D64 1.26025 -0.00046 0.00000 -0.02265 -0.02317 1.23708 D65 1.42864 -0.00037 0.00000 0.02623 0.02424 1.45289 D66 1.55589 -0.00095 0.00000 -0.05531 -0.05690 1.49899 D67 -0.81899 -0.00094 0.00000 -0.04498 -0.04391 -0.86290 D68 2.84200 -0.00114 0.00000 -0.03203 -0.03149 2.81051 D69 3.02558 0.00049 0.00000 -0.07768 -0.07768 2.94790 D70 -1.18403 0.00072 0.00000 -0.07952 -0.07952 -1.26355 D71 0.93738 0.00059 0.00000 -0.07758 -0.07759 0.85979 D72 -1.62785 0.00025 0.00000 0.01284 0.01291 -1.61494 D73 0.50579 0.00043 0.00000 0.02449 0.02432 0.53011 D74 2.60233 -0.00008 0.00000 0.00634 0.00640 2.60874 D75 -0.95161 0.00014 0.00000 -0.02395 -0.02302 -0.97463 D76 1.17622 0.00016 0.00000 -0.02176 -0.02137 1.15484 D77 -2.99381 -0.00041 0.00000 -0.02390 -0.02377 -3.01758 Item Value Threshold Converged? Maximum Force 0.002503 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.285916 0.001800 NO RMS Displacement 0.071249 0.001200 NO Predicted change in Energy=-1.278020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224952 1.490330 0.082775 2 1 0 -2.236492 1.547154 -0.272667 3 6 0 -0.458645 0.374996 -0.272298 4 1 0 -0.931909 -0.402366 -0.842683 5 6 0 -0.640105 2.615330 0.591793 6 1 0 -1.206837 3.519900 0.699886 7 1 0 0.210586 2.540980 1.239380 8 6 0 0.905211 0.374079 -0.138120 9 1 0 1.368854 0.909424 0.668480 10 1 0 1.479905 -0.410819 -0.567181 11 6 0 0.708380 3.181470 -1.029045 12 6 0 1.500897 2.121504 -1.391185 13 1 0 1.128618 3.911162 -0.361389 14 1 0 2.480059 2.030393 -0.946688 15 8 0 -0.266448 3.673801 -1.926280 16 8 0 1.522603 1.537025 -2.633176 17 6 0 0.270320 4.551032 -2.952101 18 1 0 -0.520446 4.692546 -3.673333 19 1 0 0.547090 5.508646 -2.527158 20 1 0 1.131789 4.101348 -3.426026 21 6 0 0.303395 1.134997 -3.308304 22 1 0 0.083760 0.102366 -3.080344 23 1 0 -0.511967 1.780183 -3.023102 24 1 0 0.493479 1.231361 -4.368237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073677 0.000000 3 C 1.399026 2.129483 0.000000 4 H 2.127121 2.414018 1.074062 0.000000 5 C 1.366297 2.106357 2.408044 3.354006 0.000000 6 H 2.121393 2.428533 3.375701 4.223656 1.072901 7 H 2.121879 3.043381 2.724799 3.782006 1.071715 8 C 2.415037 3.356264 1.370440 2.115250 2.818506 9 H 2.721825 3.780341 2.123777 3.049248 2.636648 10 H 3.369430 4.210938 2.112447 2.427512 3.872368 11 C 2.798905 3.451864 3.132237 3.945777 2.183126 12 C 3.162466 3.943227 2.853419 3.548143 2.959722 13 H 3.405436 4.113438 3.877087 4.804574 2.390840 14 H 3.883112 4.788912 3.439639 4.191736 3.527675 15 O 3.118105 3.337385 3.695228 4.269912 2.756932 16 O 3.863628 4.438795 3.293842 3.604403 4.029946 17 C 4.562259 4.742021 5.015178 5.516443 4.139445 18 H 4.985867 4.939923 5.496554 5.842945 4.745572 19 H 5.108693 5.340831 5.696513 6.321784 4.416850 20 H 4.968232 5.273794 5.134314 5.587123 4.635809 21 C 3.736512 3.979446 3.221123 3.157332 4.276953 22 H 3.693845 3.918423 2.872917 2.508678 4.508165 23 H 3.199818 3.254718 3.089388 3.113534 3.712325 24 H 4.778240 4.932156 4.291458 4.138879 5.272786 6 7 8 9 10 6 H 0.000000 7 H 1.805111 0.000000 8 C 3.880617 2.659976 0.000000 9 H 3.667391 2.080742 1.073388 0.000000 10 H 4.926925 3.686184 1.063217 1.811693 0.000000 11 C 2.602267 2.409103 2.951938 2.912046 3.703121 12 C 3.695932 2.959854 2.231258 2.393489 2.663096 13 H 2.594945 2.298400 3.551157 3.182573 4.341114 14 H 4.303840 3.192193 2.424315 2.258343 2.665304 15 O 2.793701 3.395917 3.931726 4.129016 4.645537 16 O 4.742461 4.210226 2.821156 3.364290 2.839762 17 C 4.072130 4.648913 5.076270 5.251351 5.636568 18 H 4.579441 5.412800 5.760156 6.060760 6.300311 19 H 4.176744 4.806983 5.674464 5.660410 6.304896 20 H 4.778117 5.004935 4.975360 5.197072 5.352927 21 C 4.902463 4.760970 3.315305 4.123214 3.359684 22 H 5.256930 4.962151 3.066805 4.044316 2.920371 23 H 4.167746 4.389721 3.508368 4.233614 3.847023 24 H 5.815011 5.765458 4.335706 5.122347 4.256503 11 12 13 14 15 11 C 0.000000 12 C 1.372136 0.000000 13 H 1.074623 2.098081 0.000000 14 H 2.114381 1.079183 2.388778 0.000000 15 O 1.413403 2.412356 2.109842 3.347191 0.000000 16 O 2.437293 1.372818 3.309496 2.001094 2.875103 17 C 2.401196 3.139010 2.803194 3.906181 1.452571 18 H 3.284148 3.988019 3.781395 4.850226 2.038272 19 H 2.772383 3.697690 2.753304 4.281647 2.095126 20 H 2.602109 2.862971 3.070534 3.500544 2.094541 21 C 3.089835 2.466283 4.131874 3.334191 2.946224 22 H 3.752181 2.989725 4.794931 3.743264 3.769570 23 H 2.725640 2.613671 3.783821 3.650523 2.202064 24 H 3.872895 3.266510 4.862053 4.036329 3.536404 16 17 18 19 20 16 O 0.000000 17 C 3.279354 0.000000 18 H 3.900423 1.079590 0.000000 19 H 4.091044 1.083606 1.766174 0.000000 20 H 2.712398 1.081179 1.772162 1.769272 0.000000 21 C 1.450480 3.434715 3.669894 4.449537 3.082099 22 H 2.080498 4.454422 4.667596 5.454223 4.148460 23 H 2.085819 2.880038 2.984080 3.907556 2.872644 24 H 2.040334 3.616000 3.672974 4.656996 3.087398 21 22 23 24 21 C 0.000000 22 H 1.080061 0.000000 23 H 1.078155 1.781358 0.000000 24 H 1.081146 1.761013 1.766781 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.723681 1.042354 0.879650 2 1 0 1.594039 1.311849 1.910837 3 6 0 2.124697 -0.264215 0.580754 4 1 0 2.336139 -0.927453 1.398688 5 6 0 1.210712 1.861493 -0.086084 6 1 0 0.750170 2.792959 0.181105 7 1 0 1.583606 1.819178 -1.089942 8 6 0 2.004146 -0.775916 -0.684843 9 1 0 2.128085 -0.138149 -1.539276 10 1 0 2.154599 -1.814831 -0.853516 11 6 0 -0.535613 0.727505 -0.742178 12 6 0 -0.182049 -0.556304 -1.073213 13 1 0 -0.637184 1.437302 -1.542607 14 1 0 0.039150 -0.783703 -2.104715 15 8 0 -1.354021 0.966615 0.385094 16 8 0 -0.655253 -1.690632 -0.461650 17 6 0 -2.768452 0.743588 0.140947 18 1 0 -3.249171 0.763543 1.107397 19 1 0 -3.176016 1.531480 -0.481404 20 1 0 -2.927007 -0.214068 -0.335185 21 6 0 -0.659458 -1.833709 0.981749 22 1 0 0.250682 -2.318548 1.302855 23 1 0 -0.776415 -0.870818 1.452473 24 1 0 -1.502473 -2.465381 1.225046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7057415 1.1844350 0.8994591 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.1217022015 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.081914681 A.U. after 13 cycles Convg = 0.4231D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003186149 -0.001336624 -0.001642161 2 1 0.000132127 -0.000285814 0.000097992 3 6 0.002347232 0.001690179 0.002057585 4 1 0.000796744 0.000509463 -0.001094447 5 6 0.001080068 -0.000405835 0.001582814 6 1 -0.000646416 -0.000095935 -0.000942461 7 1 0.000602113 -0.000266385 -0.000110703 8 6 -0.009548925 0.005350876 0.007268837 9 1 -0.000003642 -0.002271181 -0.000881654 10 1 0.005429054 -0.005695884 -0.001951762 11 6 0.003139925 0.003422015 0.003383864 12 6 0.011842593 0.003322381 0.009538314 13 1 -0.001301922 -0.000406567 -0.000595329 14 1 -0.007339084 0.002969232 -0.000104849 15 8 -0.000684464 -0.000219680 -0.000483873 16 8 -0.003307749 -0.005072373 -0.019394212 17 6 -0.000194391 -0.000787346 0.000895482 18 1 0.000239168 0.000314440 0.000139323 19 1 0.000596350 -0.000294891 0.000214085 20 1 -0.000365400 -0.000125545 -0.000376517 21 6 -0.000687630 0.003580184 0.001154490 22 1 -0.000985515 0.000598533 0.000846409 23 1 0.000516516 -0.004192202 -0.000493016 24 1 0.001529397 -0.000301042 0.000891789 ------------------------------------------------------------------- Cartesian Forces: Max 0.019394212 RMS 0.003861282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016075774 RMS 0.001722613 Search for a saddle point. Step number 56 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04603 -0.00132 0.00358 0.00633 0.00874 Eigenvalues --- 0.01132 0.01324 0.01580 0.01734 0.01810 Eigenvalues --- 0.01935 0.02347 0.02461 0.02582 0.02951 Eigenvalues --- 0.03189 0.03766 0.04149 0.05139 0.05590 Eigenvalues --- 0.06340 0.06613 0.06955 0.07682 0.07784 Eigenvalues --- 0.08594 0.09660 0.09802 0.10223 0.10721 Eigenvalues --- 0.11197 0.11858 0.12139 0.13170 0.13904 Eigenvalues --- 0.14474 0.14578 0.15229 0.16302 0.17138 Eigenvalues --- 0.21261 0.22183 0.27194 0.27621 0.28286 Eigenvalues --- 0.29772 0.30479 0.30635 0.31915 0.32439 Eigenvalues --- 0.33639 0.34838 0.37661 0.37791 0.39456 Eigenvalues --- 0.39744 0.39988 0.40319 0.40456 0.41138 Eigenvalues --- 0.42787 0.44025 0.46306 0.50173 0.79910 Eigenvalues --- 2.34864 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.41804 -0.34706 -0.30784 -0.29619 -0.24734 D6 R17 R15 D10 D57 1 -0.21842 -0.18329 -0.17326 -0.15455 -0.14752 RFO step: Lambda0=1.119748803D-04 Lambda=-2.96872165D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.03355961 RMS(Int)= 0.00287626 Iteration 2 RMS(Cart)= 0.00347027 RMS(Int)= 0.00049876 Iteration 3 RMS(Cart)= 0.00000817 RMS(Int)= 0.00049872 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02896 -0.00017 0.00000 -0.00152 -0.00152 2.02744 R2 2.64378 -0.00088 0.00000 -0.00420 -0.00397 2.63981 R3 2.58193 0.00151 0.00000 0.00593 0.00607 2.58799 R4 2.02968 -0.00014 0.00000 0.00009 0.00009 2.02977 R5 2.58976 -0.00243 0.00000 -0.00243 -0.00233 2.58743 R6 2.02749 0.00004 0.00000 0.00371 0.00391 2.03140 R7 2.02525 0.00054 0.00000 0.00176 0.00219 2.02744 R8 4.12551 0.00091 0.00000 -0.03755 -0.03777 4.08774 R9 4.51803 0.00014 0.00000 -0.04876 -0.04872 4.46931 R10 4.91757 0.00008 0.00000 -0.04840 -0.04838 4.86919 R11 4.55255 0.00001 0.00000 -0.00927 -0.00964 4.54291 R12 2.02841 -0.00182 0.00000 -0.00625 -0.00577 2.02264 R13 2.00919 0.00694 0.00000 0.02279 0.02254 2.03173 R14 4.21647 0.00098 0.00000 -0.00263 -0.00191 4.21456 R15 4.58129 0.00006 0.00000 0.03065 0.03032 4.61161 R16 6.62985 0.00110 0.00000 -0.23661 -0.23777 6.39209 R17 4.52304 0.00056 0.00000 0.00768 0.00725 4.53029 R18 5.03252 0.00192 0.00000 -0.01640 -0.01552 5.01700 R19 2.59296 0.00137 0.00000 0.00447 0.00424 2.59720 R20 2.03074 -0.00130 0.00000 -0.00128 -0.00110 2.02965 R21 2.67095 -0.00035 0.00000 -0.00171 -0.00171 2.66924 R22 2.03936 -0.00672 0.00000 -0.01932 -0.01885 2.02051 R23 2.59425 0.01608 0.00000 0.05229 0.05183 2.64608 R24 2.74496 -0.00105 0.00000 -0.00045 -0.00045 2.74451 R25 2.74101 -0.00205 0.00000 -0.00789 -0.00769 2.73332 R26 2.04013 -0.00023 0.00000 -0.00016 -0.00016 2.03997 R27 2.04772 -0.00002 0.00000 0.00051 0.00051 2.04823 R28 2.04313 -0.00007 0.00000 -0.00116 -0.00116 2.04198 R29 2.04102 -0.00019 0.00000 0.00214 0.00214 2.04316 R30 2.03742 -0.00233 0.00000 -0.00533 -0.00399 2.03343 R31 2.04307 -0.00063 0.00000 -0.00004 -0.00004 2.04303 A1 2.06487 0.00081 0.00000 0.00943 0.00925 2.07412 A2 2.07491 0.00113 0.00000 0.00990 0.00979 2.08471 A3 2.11358 -0.00196 0.00000 -0.01588 -0.01571 2.09787 A4 2.06057 -0.00004 0.00000 0.00550 0.00539 2.06596 A5 2.11858 0.00128 0.00000 0.00341 0.00357 2.12215 A6 2.08291 -0.00127 0.00000 -0.01031 -0.01039 2.07252 A7 2.10091 -0.00047 0.00000 -0.00493 -0.00525 2.09566 A8 2.10339 0.00017 0.00000 0.00081 0.00114 2.10452 A9 1.77351 0.00069 0.00000 0.00063 0.00062 1.77413 A10 2.23244 0.00041 0.00000 0.01037 0.00961 2.24205 A11 2.00083 0.00045 0.00000 0.00299 0.00301 2.00383 A12 1.54477 -0.00036 0.00000 -0.03021 -0.02997 1.51480 A13 1.25695 -0.00013 0.00000 0.02823 0.02826 1.28522 A14 2.09799 0.00091 0.00000 0.01494 0.01502 2.11301 A15 2.09314 0.00091 0.00000 0.00755 0.00742 2.10056 A16 1.78256 0.00082 0.00000 0.00952 0.00936 1.79192 A17 2.23112 -0.00100 0.00000 -0.00423 -0.00502 2.22610 A18 1.06697 -0.00024 0.00000 -0.01043 -0.00944 1.05753 A19 2.02412 -0.00158 0.00000 -0.02297 -0.02285 2.00127 A20 1.19102 0.00000 0.00000 -0.01565 -0.01505 1.17597 A21 2.20498 0.00122 0.00000 0.05317 0.05323 2.25821 A22 1.58944 -0.00028 0.00000 0.00891 0.00917 1.59861 A23 1.75419 -0.00055 0.00000 -0.02899 -0.02965 1.72454 A24 0.83949 0.00099 0.00000 0.03608 0.03602 0.87550 A25 1.28108 -0.00028 0.00000 0.03216 0.03194 1.31302 A26 1.93091 0.00005 0.00000 0.00247 0.00204 1.93295 A27 1.70683 -0.00022 0.00000 0.00169 0.00188 1.70871 A28 0.73311 0.00021 0.00000 0.00731 0.00745 0.74056 A29 2.34746 0.00008 0.00000 0.00982 0.00891 2.35637 A30 1.35586 -0.00017 0.00000 -0.02757 -0.02741 1.32845 A31 1.43927 -0.00033 0.00000 0.00956 0.00984 1.44911 A32 1.73400 -0.00003 0.00000 -0.01869 -0.01866 1.71534 A33 1.24118 0.00005 0.00000 0.01073 0.01095 1.25213 A34 2.15056 -0.00010 0.00000 0.00884 0.00864 2.15921 A35 2.05178 0.00047 0.00000 0.00390 0.00403 2.05581 A36 2.09428 0.00012 0.00000 0.00594 0.00590 2.10018 A37 2.01262 -0.00051 0.00000 -0.00923 -0.00923 2.00339 A38 1.87818 -0.00126 0.00000 -0.00896 -0.00925 1.86893 A39 1.75063 0.00105 0.00000 0.00169 0.00219 1.75282 A40 0.72540 0.00036 0.00000 -0.00100 -0.00108 0.72432 A41 1.70340 -0.00070 0.00000 0.01688 0.01684 1.72025 A42 1.21628 0.00007 0.00000 -0.00463 -0.00400 1.21228 A43 2.16976 0.00074 0.00000 -0.00883 -0.00847 2.16130 A44 2.27620 0.00024 0.00000 -0.00343 -0.00427 2.27193 A45 1.36886 0.00102 0.00000 0.03650 0.03660 1.40546 A46 1.44568 0.00050 0.00000 -0.00891 -0.00824 1.43744 A47 2.07209 -0.00269 0.00000 -0.01964 -0.01925 2.05284 A48 2.18560 -0.00108 0.00000 -0.01245 -0.01318 2.17242 A49 1.89900 0.00375 0.00000 0.02874 0.02904 1.92803 A50 1.98647 -0.00251 0.00000 -0.00904 -0.00904 1.97743 A51 2.12446 -0.00335 0.00000 -0.02257 -0.02389 2.10058 A52 1.85489 0.00045 0.00000 0.00229 0.00229 1.85718 A53 1.92958 -0.00021 0.00000 -0.00031 -0.00031 1.92927 A54 1.93138 0.00000 0.00000 -0.00215 -0.00215 1.92922 A55 1.91052 0.00014 0.00000 -0.00022 -0.00022 1.91030 A56 1.92336 -0.00027 0.00000 -0.00122 -0.00122 1.92214 A57 1.91341 -0.00010 0.00000 0.00160 0.00160 1.91501 A58 1.91526 0.00012 0.00000 -0.00154 -0.00298 1.91227 A59 1.92483 0.00264 0.00000 0.00918 0.01105 1.93588 A60 1.85858 -0.00239 0.00000 -0.00411 -0.00380 1.85479 A61 1.94176 -0.00215 0.00000 -0.02176 -0.02201 1.91975 A62 1.90487 0.00057 0.00000 0.00014 0.00021 1.90508 A63 1.91661 0.00119 0.00000 0.01893 0.01823 1.93484 A64 1.23683 0.00299 0.00000 0.07132 0.07143 1.30826 D1 -0.05542 0.00047 0.00000 0.02938 0.02935 -0.02607 D2 2.86528 0.00012 0.00000 0.02091 0.02072 2.88600 D3 -2.93415 0.00038 0.00000 0.01289 0.01302 -2.92113 D4 -0.01345 0.00002 0.00000 0.00441 0.00438 -0.00906 D5 0.07737 -0.00023 0.00000 -0.01938 -0.01960 0.05777 D6 2.78272 0.00026 0.00000 -0.02168 -0.02179 2.76093 D7 -1.83646 0.00006 0.00000 -0.00576 -0.00598 -1.84243 D8 -1.92487 0.00046 0.00000 0.02462 0.02492 -1.89995 D9 2.95462 -0.00019 0.00000 -0.00289 -0.00327 2.95135 D10 -0.62322 0.00031 0.00000 -0.00519 -0.00547 -0.62869 D11 1.04079 0.00011 0.00000 0.01073 0.01035 1.05114 D12 0.95238 0.00050 0.00000 0.04111 0.04124 0.99362 D13 0.58828 0.00029 0.00000 0.02245 0.02264 0.61092 D14 -2.95637 0.00060 0.00000 0.01589 0.01628 -2.94009 D15 -1.00838 -0.00063 0.00000 0.00568 0.00641 -1.00197 D16 -0.89138 0.00015 0.00000 0.03515 0.03502 -0.85637 D17 -1.46272 -0.00080 0.00000 -0.03275 -0.03327 -1.49599 D18 -2.77697 0.00009 0.00000 0.01585 0.01593 -2.76103 D19 -0.03843 0.00040 0.00000 0.00929 0.00957 -0.02885 D20 1.90957 -0.00083 0.00000 -0.00092 -0.00030 1.90927 D21 2.02656 -0.00005 0.00000 0.02855 0.02831 2.05487 D22 1.45522 -0.00100 0.00000 -0.03935 -0.03997 1.41524 D23 -0.91622 -0.00016 0.00000 -0.05525 -0.05486 -0.97108 D24 1.28648 -0.00012 0.00000 -0.04631 -0.04603 1.24045 D25 0.85274 0.00041 0.00000 -0.04249 -0.04255 0.81019 D26 -1.45603 0.00174 0.00000 -0.02405 -0.02354 -1.47957 D27 1.39536 0.00001 0.00000 -0.01803 -0.01717 1.37819 D28 -0.91341 0.00134 0.00000 0.00041 0.00183 -0.91157 D29 -2.32894 -0.00037 0.00000 -0.09158 -0.09129 -2.42023 D30 2.07070 -0.00098 0.00000 -0.08645 -0.08708 1.98362 D31 -0.26072 0.00098 0.00000 -0.06674 -0.06553 -0.32625 D32 1.42707 -0.00087 0.00000 -0.06034 -0.05910 1.36797 D33 1.27456 0.00079 0.00000 -0.04213 -0.04177 1.23279 D34 0.03079 -0.00027 0.00000 0.05118 0.05084 0.08163 D35 -0.40967 0.00015 0.00000 0.04249 0.04278 -0.36689 D36 0.08969 -0.00057 0.00000 0.07096 0.07088 0.16057 D37 -1.64813 0.00031 0.00000 0.03782 0.03796 -1.61017 D38 2.07270 -0.00077 0.00000 0.03611 0.03608 2.10878 D39 -0.00124 -0.00043 0.00000 0.07684 0.07675 0.07551 D40 -0.44170 -0.00001 0.00000 0.06815 0.06869 -0.37301 D41 0.05766 -0.00073 0.00000 0.09662 0.09679 0.15445 D42 -1.68016 0.00015 0.00000 0.06348 0.06387 -1.61629 D43 2.04067 -0.00093 0.00000 0.06177 0.06199 2.10266 D44 0.46326 -0.00017 0.00000 0.04184 0.04124 0.50450 D45 0.02280 0.00025 0.00000 0.03315 0.03319 0.05598 D46 0.52215 -0.00047 0.00000 0.06162 0.06129 0.58344 D47 -1.21566 0.00042 0.00000 0.02848 0.02836 -1.18730 D48 2.50516 -0.00066 0.00000 0.02677 0.02648 2.53165 D49 1.74600 -0.00013 0.00000 0.04475 0.04429 1.79029 D50 1.30554 0.00030 0.00000 0.03607 0.03623 1.34177 D51 1.80489 -0.00042 0.00000 0.06453 0.06433 1.86923 D52 0.06707 0.00046 0.00000 0.03139 0.03141 0.09849 D53 -2.49529 -0.00062 0.00000 0.02968 0.02953 -2.46575 D54 -1.93483 -0.00010 0.00000 0.04316 0.04286 -1.89197 D55 -2.37529 0.00032 0.00000 0.03447 0.03480 -2.34049 D56 -1.87594 -0.00040 0.00000 0.06294 0.06290 -1.81303 D57 2.66943 0.00049 0.00000 0.02980 0.02998 2.69941 D58 0.10707 -0.00060 0.00000 0.02809 0.02810 0.13517 D59 2.80130 0.00026 0.00000 -0.01830 -0.01821 2.78309 D60 2.47999 0.00030 0.00000 -0.03265 -0.03239 2.44760 D61 2.66674 0.00024 0.00000 0.00255 0.00257 2.66931 D62 -1.39937 0.00022 0.00000 -0.01110 -0.01137 -1.41075 D63 1.21448 0.00052 0.00000 -0.00893 -0.00902 1.20546 D64 1.23708 -0.00161 0.00000 -0.05708 -0.05683 1.18025 D65 1.45289 -0.00210 0.00000 -0.03852 -0.03870 1.41419 D66 1.49899 0.00002 0.00000 -0.05764 -0.05754 1.44145 D67 -0.86290 -0.00016 0.00000 -0.03857 -0.03819 -0.90109 D68 2.81051 0.00048 0.00000 -0.02802 -0.02760 2.78292 D69 2.94790 0.00081 0.00000 0.01710 0.01710 2.96500 D70 -1.26355 0.00113 0.00000 0.01802 0.01802 -1.24553 D71 0.85979 0.00086 0.00000 0.01838 0.01838 0.87817 D72 -1.61494 0.00027 0.00000 -0.03552 -0.03498 -1.64992 D73 0.53011 -0.00059 0.00000 -0.05780 -0.05733 0.47278 D74 2.60874 0.00087 0.00000 -0.03256 -0.03155 2.57719 D75 -0.97463 -0.00084 0.00000 -0.00423 -0.00199 -0.97662 D76 1.15484 -0.00032 0.00000 -0.01464 -0.01315 1.14170 D77 -3.01758 -0.00020 0.00000 -0.01600 -0.01531 -3.03289 Item Value Threshold Converged? Maximum Force 0.016076 0.000450 NO RMS Force 0.001723 0.000300 NO Maximum Displacement 0.176594 0.001800 NO RMS Displacement 0.034297 0.001200 NO Predicted change in Energy=-1.504382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236409 1.521096 0.079614 2 1 0 -2.254053 1.595642 -0.251906 3 6 0 -0.488171 0.400416 -0.288645 4 1 0 -0.966643 -0.363137 -0.873250 5 6 0 -0.613246 2.626779 0.594087 6 1 0 -1.158155 3.545738 0.713035 7 1 0 0.240289 2.523192 1.235806 8 6 0 0.874675 0.373853 -0.159492 9 1 0 1.362019 0.868267 0.655168 10 1 0 1.448240 -0.413733 -0.614095 11 6 0 0.704501 3.180597 -1.029489 12 6 0 1.515853 2.127713 -1.378869 13 1 0 1.108952 3.927935 -0.372623 14 1 0 2.472370 2.060792 -0.905792 15 8 0 -0.279846 3.650908 -1.926719 16 8 0 1.558205 1.548663 -2.653074 17 6 0 0.250138 4.537307 -2.947840 18 1 0 -0.541860 4.682098 -3.666939 19 1 0 0.525154 5.492861 -2.516479 20 1 0 1.110495 4.092275 -3.426753 21 6 0 0.338930 1.117893 -3.301080 22 1 0 0.177209 0.066774 -3.106214 23 1 0 -0.503528 1.690306 -2.953973 24 1 0 0.492023 1.262607 -4.361482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072875 0.000000 3 C 1.396925 2.132664 0.000000 4 H 2.128628 2.424934 1.074109 0.000000 5 C 1.369508 2.114520 2.398240 3.349263 0.000000 6 H 2.122857 2.436181 3.368277 4.222828 1.074969 7 H 2.126409 3.048832 2.713077 3.773022 1.072873 8 C 2.414542 3.360096 1.369209 2.107855 2.803117 9 H 2.740306 3.798398 2.129053 3.045501 2.645329 10 H 3.381145 4.227972 2.125663 2.429276 3.867059 11 C 2.784095 3.445251 3.114599 3.921120 2.163139 12 C 3.173342 3.970558 2.861513 3.552853 2.945281 13 H 3.390887 4.094382 3.873145 4.792913 2.365058 14 H 3.875222 4.794059 3.450004 4.207529 3.477212 15 O 3.078389 3.305541 3.645872 4.206428 2.741250 16 O 3.908735 4.505676 3.331164 3.632851 4.052355 17 C 4.524691 4.710883 4.972955 5.458830 4.115919 18 H 4.950858 4.911238 5.454224 5.782693 4.731361 19 H 5.061395 5.295337 5.650050 6.262457 4.380182 20 H 4.941005 5.256711 5.102282 5.539456 4.613687 21 C 3.751447 4.031037 3.205251 3.129269 4.284356 22 H 3.776621 4.049141 2.914231 2.545456 4.568443 23 H 3.125444 3.220941 2.961086 2.959816 3.671206 24 H 4.772591 4.953832 4.276933 4.115642 5.257399 6 7 8 9 10 6 H 0.000000 7 H 1.809568 0.000000 8 C 3.867112 2.639879 0.000000 9 H 3.677427 2.081873 1.070336 0.000000 10 H 4.922599 3.675161 1.075143 1.806097 0.000000 11 C 2.576665 2.404003 2.943410 2.935518 3.693901 12 C 3.679289 2.935982 2.230249 2.397326 2.654882 13 H 2.542538 2.305411 3.568166 3.237587 4.361595 14 H 4.243392 3.127689 2.440360 2.256456 2.693920 15 O 2.784023 3.397623 3.898088 4.135813 4.607664 16 O 4.764200 4.220188 2.839954 3.383177 2.832053 17 C 4.045800 4.643236 5.049681 5.261159 5.603089 18 H 4.566760 5.413828 5.733213 6.070475 6.264811 19 H 4.129718 4.793716 5.646396 5.669793 6.273675 20 H 4.752190 4.995871 4.955529 5.207645 5.322520 21 C 4.924308 4.750571 3.272643 4.094010 3.285778 22 H 5.336014 4.989099 3.043670 4.024196 2.838497 23 H 4.161503 4.336036 3.382546 4.145107 3.702892 24 H 5.804006 5.743002 4.311963 5.106776 4.215136 11 12 13 14 15 11 C 0.000000 12 C 1.374381 0.000000 13 H 1.074043 2.102118 0.000000 14 H 2.096336 1.069208 2.372636 0.000000 15 O 1.412499 2.417602 2.102551 3.338481 0.000000 16 O 2.455208 1.400246 3.326142 2.037392 2.885386 17 C 2.393153 3.141631 2.782200 3.904023 1.452335 18 H 3.280864 3.999292 3.761178 4.856003 2.039699 19 H 2.754972 3.687799 2.717707 4.262048 2.094907 20 H 2.596702 2.866644 3.058549 3.512388 2.092357 21 C 3.090068 2.469773 4.130997 3.343357 2.947527 22 H 3.779778 3.003857 4.821746 3.753096 3.800806 23 H 2.717341 2.598111 3.777625 3.631567 2.224690 24 H 3.850456 3.269957 4.836897 4.062101 3.496832 16 17 18 19 20 16 O 0.000000 17 C 3.275655 0.000000 18 H 3.905971 1.079505 0.000000 19 H 4.079528 1.083877 1.766186 0.000000 20 H 2.696105 1.080567 1.770836 1.769990 0.000000 21 C 1.446412 3.438758 3.689608 4.448665 3.075395 22 H 2.075689 4.473932 4.704540 5.469120 4.144687 23 H 2.088384 2.945075 3.075811 3.963460 2.932243 24 H 2.034018 3.574989 3.639262 4.615212 3.043558 21 22 23 24 21 C 0.000000 22 H 1.081193 0.000000 23 H 1.076046 1.767042 0.000000 24 H 1.081125 1.762050 1.776268 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.722652 1.050165 0.871443 2 1 0 1.605999 1.357414 1.892742 3 6 0 2.101946 -0.267267 0.603283 4 1 0 2.288213 -0.923675 1.432826 5 6 0 1.228562 1.842301 -0.130528 6 1 0 0.776011 2.788616 0.104514 7 1 0 1.612906 1.762691 -1.129026 8 6 0 1.984360 -0.806599 -0.649725 9 1 0 2.144043 -0.211036 -1.524611 10 1 0 2.103805 -1.864575 -0.799232 11 6 0 -0.523744 0.731117 -0.741970 12 6 0 -0.187904 -0.555803 -1.088340 13 1 0 -0.635219 1.449568 -1.532520 14 1 0 0.034341 -0.750606 -2.115892 15 8 0 -1.318464 0.978348 0.399279 16 8 0 -0.704755 -1.702615 -0.473217 17 6 0 -2.738415 0.785155 0.163288 18 1 0 -3.216184 0.822690 1.130582 19 1 0 -3.130841 1.577105 -0.464093 20 1 0 -2.918241 -0.172706 -0.303390 21 6 0 -0.667306 -1.839902 0.966178 22 1 0 0.216554 -2.391915 1.254366 23 1 0 -0.671195 -0.875909 1.444276 24 1 0 -1.545353 -2.408525 1.239184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6918228 1.1978656 0.9033206 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.3570862999 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082499025 A.U. after 13 cycles Convg = 0.7262D-08 -V/T = 2.0025 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 0.000721899 -0.003329432 0.000315900 2 1 0.000374555 0.000229505 -0.000723526 3 6 -0.001837620 0.000251166 0.000279281 4 1 -0.000202377 0.000701480 -0.000707149 5 6 0.000547732 0.002962897 -0.000613845 6 1 0.000044147 -0.001372485 0.000020251 7 1 -0.000477612 -0.000242176 -0.000360057 8 6 0.002635714 0.000050078 -0.000322406 9 1 -0.000552835 0.000108906 0.001407640 10 1 -0.001217565 -0.000320645 0.001419722 11 6 -0.001130972 0.003808588 0.005442239 12 6 0.000820222 -0.004380788 -0.004306395 13 1 0.000263406 -0.000227162 -0.000439300 14 1 0.000745664 -0.000259623 -0.001264225 15 8 0.000802988 -0.000282537 -0.001351057 16 8 -0.000160379 0.005413735 0.001740595 17 6 -0.000743031 -0.000473633 -0.000066542 18 1 0.000024817 0.000247435 0.000256783 19 1 0.000616650 -0.000401185 0.000112936 20 1 0.000006494 -0.000132166 -0.000425096 21 6 -0.001379270 -0.002152355 0.001288022 22 1 -0.000155225 0.000075488 -0.000103639 23 1 0.000671559 -0.000607822 -0.002363416 24 1 -0.000418962 0.000332730 0.000763284 ------------------------------------------------------------------- Cartesian Forces: Max 0.005442239 RMS 0.001581649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002907558 RMS 0.000553160 Search for a saddle point. Step number 57 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04694 -0.00196 0.00323 0.00643 0.00883 Eigenvalues --- 0.01131 0.01330 0.01584 0.01736 0.01813 Eigenvalues --- 0.01932 0.02391 0.02454 0.02601 0.02967 Eigenvalues --- 0.03207 0.03778 0.04162 0.05166 0.05598 Eigenvalues --- 0.06345 0.06617 0.06989 0.07575 0.07820 Eigenvalues --- 0.08747 0.09584 0.09727 0.10221 0.10720 Eigenvalues --- 0.11200 0.11818 0.12179 0.13294 0.13968 Eigenvalues --- 0.14563 0.14605 0.15427 0.16452 0.17176 Eigenvalues --- 0.21363 0.22188 0.27144 0.27817 0.28672 Eigenvalues --- 0.29878 0.30506 0.30846 0.32012 0.32788 Eigenvalues --- 0.33643 0.34910 0.37682 0.37810 0.39457 Eigenvalues --- 0.39740 0.39988 0.40321 0.40461 0.41156 Eigenvalues --- 0.42791 0.43992 0.46329 0.50250 0.80008 Eigenvalues --- 2.34791 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.42226 -0.34290 -0.31292 -0.29341 -0.25448 D6 R17 R15 D10 D57 1 -0.21941 -0.18012 -0.16469 -0.15363 -0.14024 RFO step: Lambda0=3.137500138D-05 Lambda=-2.01059516D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.05097733 RMS(Int)= 0.00337074 Iteration 2 RMS(Cart)= 0.00380181 RMS(Int)= 0.00054826 Iteration 3 RMS(Cart)= 0.00001002 RMS(Int)= 0.00054820 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02744 -0.00012 0.00000 0.00005 0.00005 2.02749 R2 2.63981 -0.00153 0.00000 -0.00162 -0.00083 2.63898 R3 2.58799 0.00170 0.00000 0.00080 0.00112 2.58912 R4 2.02977 -0.00002 0.00000 -0.00025 -0.00025 2.02952 R5 2.58743 0.00098 0.00000 -0.00263 -0.00214 2.58529 R6 2.03140 -0.00076 0.00000 -0.00053 -0.00001 2.03138 R7 2.02744 -0.00036 0.00000 -0.00049 -0.00010 2.02733 R8 4.08774 -0.00069 0.00000 -0.00226 -0.00276 4.08498 R9 4.46931 -0.00023 0.00000 0.03412 0.03389 4.50320 R10 4.86919 -0.00035 0.00000 -0.01108 -0.01105 4.85814 R11 4.54291 -0.00010 0.00000 -0.00348 -0.00391 4.53900 R12 2.02264 0.00060 0.00000 -0.00281 -0.00236 2.02029 R13 2.03173 -0.00103 0.00000 0.00426 0.00442 2.03614 R14 4.21456 0.00005 0.00000 0.00648 0.00609 4.22065 R15 4.61161 0.00014 0.00000 -0.02594 -0.02626 4.58535 R16 6.39209 0.00058 0.00000 0.24496 0.24431 6.63639 R17 4.53029 0.00065 0.00000 0.02025 0.02013 4.55042 R18 5.01700 0.00046 0.00000 0.01386 0.01456 5.03156 R19 2.59720 0.00208 0.00000 0.00325 0.00244 2.59965 R20 2.02965 -0.00008 0.00000 -0.00190 -0.00143 2.02821 R21 2.66924 0.00010 0.00000 0.00434 0.00434 2.67358 R22 2.02051 0.00022 0.00000 -0.00492 -0.00437 2.01614 R23 2.64608 -0.00291 0.00000 0.00521 0.00510 2.65118 R24 2.74451 -0.00041 0.00000 -0.00148 -0.00148 2.74304 R25 2.73332 0.00144 0.00000 0.00074 0.00108 2.73440 R26 2.03997 -0.00016 0.00000 0.00001 0.00001 2.03998 R27 2.04823 -0.00015 0.00000 0.00013 0.00013 2.04837 R28 2.04198 0.00025 0.00000 -0.00010 -0.00010 2.04187 R29 2.04316 -0.00007 0.00000 -0.00089 -0.00089 2.04227 R30 2.03343 -0.00181 0.00000 -0.00154 -0.00080 2.03263 R31 2.04303 -0.00076 0.00000 -0.00028 -0.00028 2.04275 A1 2.07412 -0.00048 0.00000 -0.00046 -0.00040 2.07373 A2 2.08471 -0.00042 0.00000 0.00089 0.00102 2.08573 A3 2.09787 0.00088 0.00000 -0.00092 -0.00118 2.09669 A4 2.06596 -0.00034 0.00000 0.00152 0.00154 2.06749 A5 2.12215 0.00000 0.00000 -0.00106 -0.00116 2.12099 A6 2.07252 0.00031 0.00000 -0.00086 -0.00080 2.07172 A7 2.09566 0.00024 0.00000 -0.00256 -0.00206 2.09360 A8 2.10452 -0.00018 0.00000 -0.00327 -0.00301 2.10151 A9 1.77413 -0.00044 0.00000 0.01014 0.00967 1.78380 A10 2.24205 -0.00045 0.00000 0.00272 0.00121 2.24326 A11 2.00383 -0.00021 0.00000 0.00392 0.00333 2.00717 A12 1.51480 0.00045 0.00000 0.02277 0.02291 1.53771 A13 1.28522 0.00023 0.00000 -0.02175 -0.02128 1.26394 A14 2.11301 -0.00027 0.00000 0.00189 0.00163 2.11464 A15 2.10056 -0.00026 0.00000 0.00092 0.00110 2.10165 A16 1.79192 -0.00026 0.00000 -0.00914 -0.00989 1.78203 A17 2.22610 -0.00011 0.00000 0.00155 -0.00021 2.22588 A18 1.05753 -0.00033 0.00000 -0.01202 -0.01011 1.04742 A19 2.00127 0.00034 0.00000 -0.00350 -0.00334 1.99793 A20 1.17597 0.00052 0.00000 0.02758 0.02828 1.20425 A21 2.25821 0.00017 0.00000 -0.05011 -0.05013 2.20809 A22 1.59861 0.00025 0.00000 -0.02380 -0.02313 1.57547 A23 1.72454 0.00025 0.00000 0.05783 0.05667 1.78121 A24 0.87550 0.00012 0.00000 -0.03489 -0.03465 0.84085 A25 1.31302 0.00007 0.00000 -0.03305 -0.03275 1.28027 A26 1.93295 0.00002 0.00000 0.01117 0.01006 1.94301 A27 1.70871 0.00045 0.00000 -0.02021 -0.01962 1.68909 A28 0.74056 -0.00023 0.00000 0.00213 0.00218 0.74275 A29 2.35637 -0.00016 0.00000 0.01209 0.00970 2.36607 A30 1.32845 0.00035 0.00000 0.04213 0.04235 1.37080 A31 1.44911 0.00069 0.00000 -0.03998 -0.03920 1.40991 A32 1.71534 0.00028 0.00000 0.03582 0.03532 1.75066 A33 1.25213 0.00014 0.00000 -0.00477 -0.00425 1.24788 A34 2.15921 0.00042 0.00000 -0.02636 -0.02653 2.13268 A35 2.05581 0.00019 0.00000 -0.00370 -0.00364 2.05217 A36 2.10018 -0.00107 0.00000 -0.00211 -0.00179 2.09838 A37 2.00339 0.00064 0.00000 0.00087 0.00063 2.00402 A38 1.86893 -0.00003 0.00000 -0.00903 -0.00985 1.85908 A39 1.75282 0.00023 0.00000 0.01820 0.01885 1.77168 A40 0.72432 -0.00008 0.00000 -0.00312 -0.00303 0.72129 A41 1.72025 -0.00021 0.00000 -0.03588 -0.03620 1.68405 A42 1.21228 0.00030 0.00000 0.00724 0.00779 1.22007 A43 2.16130 0.00046 0.00000 0.03010 0.03000 2.19130 A44 2.27193 -0.00033 0.00000 -0.00419 -0.00636 2.26557 A45 1.40546 -0.00016 0.00000 -0.03939 -0.03929 1.36617 A46 1.43744 0.00054 0.00000 0.03483 0.03604 1.47348 A47 2.05284 0.00066 0.00000 0.00015 0.00047 2.05331 A48 2.17242 -0.00040 0.00000 -0.00055 -0.00076 2.17166 A49 1.92803 -0.00034 0.00000 0.00355 0.00357 1.93161 A50 1.97743 -0.00001 0.00000 -0.00051 -0.00051 1.97692 A51 2.10058 0.00067 0.00000 0.00626 0.00573 2.10631 A52 1.85718 0.00011 0.00000 0.00035 0.00035 1.85753 A53 1.92927 -0.00014 0.00000 0.00039 0.00039 1.92966 A54 1.92922 0.00014 0.00000 0.00014 0.00014 1.92936 A55 1.91030 0.00019 0.00000 -0.00017 -0.00017 1.91013 A56 1.92214 -0.00007 0.00000 -0.00035 -0.00035 1.92179 A57 1.91501 -0.00023 0.00000 -0.00035 -0.00035 1.91466 A58 1.91227 0.00028 0.00000 0.00370 0.00287 1.91515 A59 1.93588 0.00003 0.00000 0.00062 0.00187 1.93775 A60 1.85479 0.00010 0.00000 -0.00882 -0.00864 1.84614 A61 1.91975 0.00037 0.00000 -0.00044 -0.00067 1.91908 A62 1.90508 0.00016 0.00000 0.00118 0.00120 1.90627 A63 1.93484 -0.00093 0.00000 0.00360 0.00320 1.93804 A64 1.30826 -0.00058 0.00000 -0.04766 -0.04753 1.26073 D1 -0.02607 -0.00016 0.00000 -0.01204 -0.01209 -0.03816 D2 2.88600 -0.00022 0.00000 -0.01411 -0.01430 2.87171 D3 -2.92113 0.00002 0.00000 -0.00993 -0.00972 -2.93086 D4 -0.00906 -0.00004 0.00000 -0.01200 -0.01193 -0.02099 D5 0.05777 0.00058 0.00000 -0.00138 -0.00160 0.05617 D6 2.76093 0.00014 0.00000 -0.00541 -0.00532 2.75561 D7 -1.84243 0.00026 0.00000 -0.00086 -0.00111 -1.84354 D8 -1.89995 0.00003 0.00000 -0.03739 -0.03723 -1.93718 D9 2.95135 0.00039 0.00000 -0.00369 -0.00419 2.94716 D10 -0.62869 -0.00004 0.00000 -0.00773 -0.00790 -0.63659 D11 1.05114 0.00008 0.00000 -0.00317 -0.00369 1.04745 D12 0.99362 -0.00015 0.00000 -0.03970 -0.03982 0.95381 D13 0.61092 0.00000 0.00000 -0.00605 -0.00595 0.60497 D14 -2.94009 -0.00045 0.00000 -0.00880 -0.00848 -2.94857 D15 -1.00197 -0.00001 0.00000 -0.01079 -0.01020 -1.01217 D16 -0.85637 -0.00046 0.00000 -0.04588 -0.04582 -0.90219 D17 -1.49599 -0.00017 0.00000 0.05928 0.05905 -1.43694 D18 -2.76103 -0.00014 0.00000 -0.00782 -0.00786 -2.76889 D19 -0.02885 -0.00059 0.00000 -0.01057 -0.01039 -0.03924 D20 1.90927 -0.00015 0.00000 -0.01256 -0.01211 1.89715 D21 2.05487 -0.00060 0.00000 -0.04766 -0.04773 2.00714 D22 1.41524 -0.00031 0.00000 0.05751 0.05714 1.47238 D23 -0.97108 0.00074 0.00000 0.06951 0.06983 -0.90126 D24 1.24045 -0.00024 0.00000 0.06051 0.06097 1.30142 D25 0.81019 0.00013 0.00000 0.07253 0.07211 0.88230 D26 -1.47957 0.00048 0.00000 0.06745 0.06736 -1.41222 D27 1.37819 0.00013 0.00000 0.00376 0.00361 1.38180 D28 -0.91157 0.00048 0.00000 -0.00133 -0.00114 -0.91272 D29 -2.42023 -0.00033 0.00000 0.11350 0.11427 -2.30597 D30 1.98362 0.00031 0.00000 0.10264 0.10120 2.08482 D31 -0.32625 -0.00072 0.00000 0.08387 0.08542 -0.24083 D32 1.36797 -0.00014 0.00000 0.03881 0.03896 1.40692 D33 1.23279 -0.00051 0.00000 0.03839 0.03828 1.27107 D34 0.08163 -0.00015 0.00000 -0.07973 -0.07970 0.00193 D35 -0.36689 -0.00016 0.00000 -0.06535 -0.06477 -0.43166 D36 0.16057 -0.00022 0.00000 -0.11689 -0.11672 0.04385 D37 -1.61017 -0.00038 0.00000 -0.05552 -0.05515 -1.66532 D38 2.10878 -0.00012 0.00000 -0.06308 -0.06304 2.04574 D39 0.07551 -0.00042 0.00000 -0.12087 -0.12128 -0.04577 D40 -0.37301 -0.00044 0.00000 -0.10649 -0.10635 -0.47936 D41 0.15445 -0.00050 0.00000 -0.15803 -0.15831 -0.00386 D42 -1.61629 -0.00065 0.00000 -0.09666 -0.09673 -1.71302 D43 2.10266 -0.00040 0.00000 -0.10422 -0.10462 1.99804 D44 0.50450 -0.00007 0.00000 -0.06339 -0.06375 0.44075 D45 0.05598 -0.00009 0.00000 -0.04901 -0.04883 0.00716 D46 0.58344 -0.00015 0.00000 -0.10055 -0.10078 0.48266 D47 -1.18730 -0.00031 0.00000 -0.03918 -0.03920 -1.22650 D48 2.53165 -0.00005 0.00000 -0.04674 -0.04709 2.48455 D49 1.79029 0.00023 0.00000 -0.05063 -0.05100 1.73929 D50 1.34177 0.00021 0.00000 -0.03624 -0.03607 1.30570 D51 1.86923 0.00015 0.00000 -0.08778 -0.08803 1.78120 D52 0.09849 0.00000 0.00000 -0.02642 -0.02645 0.07204 D53 -2.46575 0.00025 0.00000 -0.03397 -0.03434 -2.50009 D54 -1.89197 -0.00005 0.00000 -0.06030 -0.06034 -1.95231 D55 -2.34049 -0.00006 0.00000 -0.04591 -0.04541 -2.38590 D56 -1.81303 -0.00012 0.00000 -0.09745 -0.09736 -1.91040 D57 2.69941 -0.00028 0.00000 -0.03609 -0.03579 2.66362 D58 0.13517 -0.00003 0.00000 -0.04364 -0.04368 0.09150 D59 2.78309 0.00061 0.00000 0.00613 0.00619 2.78928 D60 2.44760 0.00064 0.00000 0.01978 0.02030 2.46790 D61 2.66931 0.00080 0.00000 -0.02259 -0.02231 2.64700 D62 -1.41075 0.00044 0.00000 0.00395 0.00332 -1.40742 D63 1.20546 0.00006 0.00000 -0.00675 -0.00700 1.19846 D64 1.18025 -0.00067 0.00000 0.04468 0.04480 1.22505 D65 1.41419 -0.00092 0.00000 0.01640 0.01573 1.42992 D66 1.44145 -0.00077 0.00000 0.06411 0.06366 1.50511 D67 -0.90109 -0.00060 0.00000 0.04102 0.04173 -0.85935 D68 2.78292 -0.00065 0.00000 0.03478 0.03508 2.81800 D69 2.96500 0.00084 0.00000 0.02120 0.02120 2.98620 D70 -1.24553 0.00106 0.00000 0.02141 0.02141 -1.22412 D71 0.87817 0.00078 0.00000 0.02133 0.02133 0.89950 D72 -1.64992 0.00040 0.00000 0.04724 0.04747 -1.60245 D73 0.47278 0.00107 0.00000 0.04956 0.04978 0.52256 D74 2.57719 0.00002 0.00000 0.04883 0.04938 2.62656 D75 -0.97662 -0.00020 0.00000 0.00127 0.00242 -0.97419 D76 1.14170 0.00041 0.00000 0.00603 0.00682 1.14852 D77 -3.03289 0.00025 0.00000 0.00957 0.00997 -3.02292 Item Value Threshold Converged? Maximum Force 0.002908 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.250999 0.001800 NO RMS Displacement 0.051904 0.001200 NO Predicted change in Energy=-7.596762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228879 1.481459 0.050352 2 1 0 -2.237168 1.522252 -0.314074 3 6 0 -0.443113 0.371288 -0.266304 4 1 0 -0.886562 -0.423858 -0.835974 5 6 0 -0.646703 2.615297 0.553011 6 1 0 -1.216883 3.523511 0.627756 7 1 0 0.185424 2.545599 1.226543 8 6 0 0.915904 0.388850 -0.110105 9 1 0 1.373587 0.926942 0.692352 10 1 0 1.522464 -0.401269 -0.520910 11 6 0 0.714961 3.170734 -1.031353 12 6 0 1.513175 2.112348 -1.398983 13 1 0 1.134602 3.902692 -0.367970 14 1 0 2.479430 2.042389 -0.952080 15 8 0 -0.262477 3.669558 -1.924344 16 8 0 1.512529 1.523174 -2.672217 17 6 0 0.282651 4.562013 -2.931005 18 1 0 -0.512160 4.746941 -3.637704 19 1 0 0.591479 5.499015 -2.482009 20 1 0 1.123775 4.102388 -3.429768 21 6 0 0.270758 1.135199 -3.305650 22 1 0 0.044386 0.106211 -3.065031 23 1 0 -0.537633 1.771850 -2.992373 24 1 0 0.443595 1.222256 -4.369160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072902 0.000000 3 C 1.396488 2.132049 0.000000 4 H 2.129081 2.425667 1.073977 0.000000 5 C 1.370103 2.115694 2.397562 3.350115 0.000000 6 H 2.122149 2.435788 3.366685 4.222953 1.074962 7 H 2.125105 3.047900 2.711325 3.771048 1.072819 8 C 2.412391 3.356794 1.368077 2.106243 2.799737 9 H 2.737239 3.795370 2.127950 3.044455 2.636575 10 H 3.382439 4.228185 2.127243 2.429646 3.867591 11 C 2.793251 3.456450 3.124634 3.940068 2.161678 12 C 3.165036 3.948457 2.853299 3.536673 2.954372 13 H 3.409312 4.127739 3.869152 4.798246 2.382990 14 H 3.882147 4.787890 3.435713 4.174417 3.516565 15 O 3.101796 3.332161 3.695986 4.281365 2.719630 16 O 3.863864 4.429567 3.307536 3.594212 4.032011 17 C 4.545661 4.736873 5.018919 5.533094 4.097777 18 H 4.977833 4.941739 5.524259 5.892964 4.703626 19 H 5.085992 5.340021 5.680961 6.322536 4.365808 20 H 4.951312 5.259333 5.136512 5.590718 4.605276 21 C 3.692094 3.922885 3.214155 3.141551 4.233401 22 H 3.635674 3.844272 2.853207 2.473122 4.456831 23 H 3.133740 3.181824 3.066262 3.097247 3.645963 24 H 4.732488 4.870340 4.282969 4.118545 5.230400 6 7 8 9 10 6 H 0.000000 7 H 1.811442 0.000000 8 C 3.862553 2.640416 0.000000 9 H 3.668361 2.077773 1.069090 0.000000 10 H 4.922129 3.677676 1.077481 1.805080 0.000000 11 C 2.570820 2.401936 2.937338 2.905090 3.697542 12 C 3.681340 2.973889 2.233470 2.407977 2.662587 13 H 2.581614 2.298937 3.530072 3.168041 4.324108 14 H 4.283962 3.203449 2.426464 2.274042 2.659541 15 O 2.728632 3.375203 3.929770 4.128649 4.661253 16 O 4.726611 4.243453 2.864798 3.419813 2.886469 17 C 3.998983 4.621752 5.076788 5.247152 5.655074 18 H 4.493057 5.384555 5.785869 6.074357 6.352808 19 H 4.104075 4.758247 5.643135 5.620687 6.286971 20 H 4.719881 4.998533 4.985352 5.209389 5.376182 21 C 4.836195 4.747345 3.344362 4.152543 3.417934 22 H 5.187042 4.938432 3.093706 4.069189 2.985767 23 H 4.078607 4.349800 3.511827 4.236015 3.882599 24 H 5.746489 5.755848 4.365454 5.154706 4.313794 11 12 13 14 15 11 C 0.000000 12 C 1.375673 0.000000 13 H 1.073284 2.100390 0.000000 14 H 2.095900 1.066895 2.368644 0.000000 15 O 1.414795 2.419472 2.104396 3.333321 0.000000 16 O 2.458252 1.402944 3.333840 2.040429 2.883908 17 C 2.393998 3.140404 2.780229 3.884647 1.451553 18 H 3.283797 4.006860 3.757093 4.845285 2.039288 19 H 2.746005 3.673143 2.704144 4.225317 2.094551 20 H 2.605284 2.869839 3.068323 3.495759 2.091731 21 C 3.084339 2.476650 4.127373 3.352687 2.935187 22 H 3.738559 2.992932 4.782884 3.760689 3.754034 23 H 2.715045 2.619283 3.771519 3.652212 2.194925 24 H 3.874425 3.279972 4.865363 4.061241 3.530574 16 17 18 19 20 16 O 0.000000 17 C 3.288482 0.000000 18 H 3.927366 1.079512 0.000000 19 H 4.085563 1.083948 1.766144 0.000000 20 H 2.716129 1.080513 1.770585 1.769789 0.000000 21 C 1.446982 3.447254 3.710512 4.452431 3.089863 22 H 2.077867 4.464181 4.708935 5.451749 4.155424 23 H 2.089857 2.908891 3.044383 3.927738 2.895341 24 H 2.028001 3.639804 3.724500 4.676952 3.104878 21 22 23 24 21 C 0.000000 22 H 1.080721 0.000000 23 H 1.075622 1.765893 0.000000 24 H 1.080975 1.762293 1.777752 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.696329 1.044194 0.897602 2 1 0 1.568364 1.291518 1.933736 3 6 0 2.134938 -0.238156 0.560883 4 1 0 2.364435 -0.925195 1.353811 5 6 0 1.161297 1.862273 -0.062434 6 1 0 0.663132 2.770916 0.223473 7 1 0 1.551556 1.854237 -1.061720 8 6 0 2.023427 -0.720368 -0.714527 9 1 0 2.134117 -0.076709 -1.560933 10 1 0 2.199330 -1.763196 -0.920761 11 6 0 -0.539122 0.715040 -0.744552 12 6 0 -0.174225 -0.567594 -1.082453 13 1 0 -0.655430 1.424797 -1.541204 14 1 0 0.038022 -0.767821 -2.108672 15 8 0 -1.361006 0.948066 0.383211 16 8 0 -0.646521 -1.721908 -0.439998 17 6 0 -2.771105 0.724600 0.121120 18 1 0 -3.271016 0.775348 1.076557 19 1 0 -3.163527 1.494907 -0.532774 20 1 0 -2.924216 -0.246533 -0.327173 21 6 0 -0.625032 -1.824899 1.003154 22 1 0 0.299144 -2.285309 1.322338 23 1 0 -0.730219 -0.857148 1.460709 24 1 0 -1.452519 -2.469615 1.264141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7059955 1.1847746 0.9036868 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.0678875122 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082873741 A.U. after 13 cycles Convg = 0.3105D-08 -V/T = 2.0025 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 0.001052397 -0.002480260 0.000378720 2 1 0.000239418 0.000212016 -0.000470026 3 6 -0.002501039 -0.000094321 -0.000170323 4 1 -0.000297439 0.000619615 -0.000611438 5 6 0.000171101 0.002907144 -0.000542791 6 1 0.000505463 -0.001316101 0.000135995 7 1 -0.000476643 -0.000113471 -0.000271787 8 6 0.004442770 -0.002226810 -0.001841350 9 1 -0.000120704 0.001022520 0.001896432 10 1 -0.002448586 0.000858688 0.001600987 11 6 -0.002152356 0.001865904 0.003284413 12 6 -0.001791175 -0.004266286 -0.006652957 13 1 0.000186871 0.000266802 0.000025972 14 1 0.002375444 -0.001005546 -0.001084478 15 8 0.000869433 0.000596721 -0.000698841 16 8 0.000827846 0.006538292 0.005801489 17 6 -0.000674476 -0.000405618 -0.000125708 18 1 0.000005404 0.000214753 0.000244730 19 1 0.000591214 -0.000388752 0.000055623 20 1 0.000160386 -0.000142007 -0.000452916 21 6 -0.000785678 -0.002144275 0.001214741 22 1 0.000088191 -0.000058545 -0.000301741 23 1 0.000655109 -0.000722018 -0.001982851 24 1 -0.000922950 0.000261554 0.000568106 ------------------------------------------------------------------- Cartesian Forces: Max 0.006652957 RMS 0.001876821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006371537 RMS 0.000763637 Search for a saddle point. Step number 58 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 49 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04822 -0.00062 0.00116 0.00604 0.00864 Eigenvalues --- 0.01125 0.01338 0.01496 0.01703 0.01815 Eigenvalues --- 0.01936 0.02327 0.02441 0.02602 0.02983 Eigenvalues --- 0.03214 0.03782 0.04137 0.05149 0.05542 Eigenvalues --- 0.06311 0.06595 0.06947 0.07731 0.07862 Eigenvalues --- 0.08792 0.09664 0.09794 0.10222 0.10714 Eigenvalues --- 0.11203 0.11943 0.12163 0.13298 0.14026 Eigenvalues --- 0.14548 0.14761 0.15307 0.16541 0.17271 Eigenvalues --- 0.21441 0.22198 0.27518 0.27736 0.28402 Eigenvalues --- 0.29795 0.30472 0.30854 0.32195 0.33536 Eigenvalues --- 0.33898 0.34869 0.37657 0.37800 0.39457 Eigenvalues --- 0.39746 0.39989 0.40321 0.40460 0.41140 Eigenvalues --- 0.42815 0.44010 0.46317 0.50129 0.79915 Eigenvalues --- 2.35039 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.42990 -0.32973 -0.32714 -0.27864 -0.25333 D6 R17 R15 D10 D57 1 -0.22180 -0.15745 -0.15673 -0.15598 -0.14254 RFO step: Lambda0=5.696102266D-05 Lambda=-1.89813312D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.05170276 RMS(Int)= 0.00245741 Iteration 2 RMS(Cart)= 0.00273019 RMS(Int)= 0.00052992 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00052989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 -0.00006 0.00000 0.00016 0.00016 2.02765 R2 2.63898 -0.00080 0.00000 0.00191 0.00229 2.64127 R3 2.58912 0.00150 0.00000 -0.00106 -0.00098 2.58814 R4 2.02952 -0.00001 0.00000 -0.00032 -0.00032 2.02920 R5 2.58529 0.00192 0.00000 -0.00055 -0.00024 2.58505 R6 2.03138 -0.00090 0.00000 -0.00338 -0.00325 2.02814 R7 2.02733 -0.00036 0.00000 -0.00309 -0.00334 2.02400 R8 4.08498 -0.00075 0.00000 -0.02437 -0.02410 4.06088 R9 4.50320 -0.00019 0.00000 0.01555 0.01528 4.51848 R10 4.85814 -0.00046 0.00000 -0.05514 -0.05517 4.80297 R11 4.53900 -0.00007 0.00000 -0.00801 -0.00787 4.53114 R12 2.02029 0.00143 0.00000 0.00802 0.00779 2.02807 R13 2.03614 -0.00254 0.00000 -0.01131 -0.01116 2.02498 R14 4.22065 0.00010 0.00000 0.08147 0.08142 4.30206 R15 4.58535 0.00027 0.00000 0.05041 0.05058 4.63593 R16 6.63639 -0.00013 0.00000 -0.13993 -0.14082 6.49557 R17 4.55042 0.00072 0.00000 0.11003 0.11045 4.66087 R18 5.03156 0.00018 0.00000 0.10654 0.10639 5.13795 R19 2.59965 0.00186 0.00000 -0.00004 -0.00040 2.59925 R20 2.02821 0.00048 0.00000 0.00189 0.00203 2.03024 R21 2.67358 -0.00008 0.00000 0.00774 0.00774 2.68131 R22 2.01614 0.00172 0.00000 0.00523 0.00552 2.02166 R23 2.65118 -0.00637 0.00000 -0.03808 -0.03833 2.61285 R24 2.74304 -0.00022 0.00000 -0.00349 -0.00349 2.73955 R25 2.73440 0.00172 0.00000 -0.00113 -0.00081 2.73359 R26 2.03998 -0.00013 0.00000 -0.00037 -0.00037 2.03962 R27 2.04837 -0.00014 0.00000 0.00045 0.00045 2.04882 R28 2.04187 0.00039 0.00000 0.00157 0.00157 2.04345 R29 2.04227 -0.00003 0.00000 -0.00064 -0.00064 2.04163 R30 2.03263 -0.00151 0.00000 -0.00604 -0.00507 2.02756 R31 2.04275 -0.00069 0.00000 0.00144 0.00144 2.04418 A1 2.07373 -0.00050 0.00000 0.00026 0.00054 2.07426 A2 2.08573 -0.00060 0.00000 -0.00129 -0.00111 2.08461 A3 2.09669 0.00111 0.00000 -0.00093 -0.00143 2.09527 A4 2.06749 -0.00025 0.00000 -0.00123 -0.00118 2.06632 A5 2.12099 -0.00030 0.00000 -0.00430 -0.00459 2.11640 A6 2.07172 0.00054 0.00000 0.00261 0.00275 2.07447 A7 2.09360 0.00025 0.00000 -0.00252 -0.00189 2.09171 A8 2.10151 -0.00012 0.00000 0.00349 0.00320 2.10471 A9 1.78380 -0.00052 0.00000 0.00730 0.00722 1.79103 A10 2.24326 -0.00041 0.00000 0.00536 0.00519 2.24846 A11 2.00717 -0.00027 0.00000 0.00031 -0.00001 2.00716 A12 1.53771 0.00036 0.00000 -0.00924 -0.00948 1.52824 A13 1.26394 0.00021 0.00000 0.00216 0.00226 1.26619 A14 2.11464 -0.00052 0.00000 -0.00307 -0.00347 2.11117 A15 2.10165 -0.00034 0.00000 -0.01052 -0.00936 2.09229 A16 1.78203 -0.00053 0.00000 -0.02128 -0.02168 1.76035 A17 2.22588 -0.00002 0.00000 -0.01838 -0.01996 2.20592 A18 1.04742 -0.00029 0.00000 -0.05421 -0.05346 0.99396 A19 1.99793 0.00072 0.00000 0.00729 0.00635 2.00428 A20 1.20425 0.00042 0.00000 0.04270 0.04357 1.24782 A21 2.20809 -0.00007 0.00000 -0.00665 -0.00807 2.20002 A22 1.57547 0.00028 0.00000 0.00099 0.00091 1.57638 A23 1.78121 0.00016 0.00000 0.05452 0.05395 1.83516 A24 0.84085 -0.00004 0.00000 0.01019 0.01044 0.85128 A25 1.28027 0.00017 0.00000 0.00570 0.00577 1.28604 A26 1.94301 -0.00004 0.00000 0.01839 0.01778 1.96079 A27 1.68909 0.00040 0.00000 -0.02191 -0.02152 1.66757 A28 0.74275 -0.00026 0.00000 0.00494 0.00480 0.74755 A29 2.36607 -0.00024 0.00000 0.02237 0.02130 2.38738 A30 1.37080 0.00024 0.00000 0.02297 0.02267 1.39347 A31 1.40991 0.00051 0.00000 -0.03012 -0.02977 1.38014 A32 1.75066 0.00017 0.00000 0.03216 0.03181 1.78247 A33 1.24788 0.00010 0.00000 0.01230 0.01218 1.26006 A34 2.13268 0.00030 0.00000 -0.02394 -0.02374 2.10894 A35 2.05217 0.00012 0.00000 0.00959 0.00912 2.06129 A36 2.09838 -0.00044 0.00000 -0.01528 -0.01503 2.08335 A37 2.00402 0.00009 0.00000 -0.00191 -0.00180 2.00222 A38 1.85908 0.00032 0.00000 -0.02517 -0.02542 1.83366 A39 1.77168 -0.00012 0.00000 0.01111 0.01138 1.78305 A40 0.72129 -0.00009 0.00000 -0.01582 -0.01569 0.70560 A41 1.68405 -0.00006 0.00000 -0.03913 -0.03926 1.64479 A42 1.22007 0.00019 0.00000 0.01626 0.01694 1.23701 A43 2.19130 0.00021 0.00000 0.01467 0.01408 2.20537 A44 2.26557 -0.00032 0.00000 -0.03703 -0.03744 2.22812 A45 1.36617 -0.00039 0.00000 -0.02819 -0.02796 1.33821 A46 1.47348 0.00026 0.00000 0.03406 0.03435 1.50783 A47 2.05331 0.00116 0.00000 0.02180 0.02201 2.07533 A48 2.17166 0.00006 0.00000 -0.00327 -0.00366 2.16801 A49 1.93161 -0.00126 0.00000 -0.00282 -0.00301 1.92859 A50 1.97692 -0.00024 0.00000 0.00399 0.00399 1.98091 A51 2.10631 0.00142 0.00000 0.01116 0.00918 2.11550 A52 1.85753 0.00007 0.00000 -0.00058 -0.00059 1.85694 A53 1.92966 -0.00008 0.00000 0.00140 0.00140 1.93106 A54 1.92936 0.00016 0.00000 0.00602 0.00602 1.93538 A55 1.91013 0.00017 0.00000 0.00050 0.00050 1.91062 A56 1.92179 -0.00004 0.00000 -0.00020 -0.00021 1.92159 A57 1.91466 -0.00027 0.00000 -0.00691 -0.00691 1.90775 A58 1.91515 0.00022 0.00000 -0.00406 -0.00511 1.91003 A59 1.93775 -0.00051 0.00000 -0.00617 -0.00548 1.93227 A60 1.84614 0.00078 0.00000 0.00526 0.00597 1.85211 A61 1.91908 0.00079 0.00000 0.01053 0.01071 1.92979 A62 1.90627 -0.00008 0.00000 -0.00050 -0.00049 1.90579 A63 1.93804 -0.00120 0.00000 -0.00540 -0.00592 1.93212 A64 1.26073 -0.00119 0.00000 0.09458 0.09457 1.35530 D1 -0.03816 -0.00014 0.00000 0.01215 0.01229 -0.02587 D2 2.87171 -0.00009 0.00000 -0.00196 -0.00179 2.86992 D3 -2.93086 -0.00008 0.00000 0.02118 0.02134 -2.90952 D4 -0.02099 -0.00003 0.00000 0.00707 0.00725 -0.01373 D5 0.05617 0.00046 0.00000 -0.00278 -0.00264 0.05353 D6 2.75561 0.00004 0.00000 0.00060 0.00072 2.75633 D7 -1.84354 0.00018 0.00000 0.01599 0.01612 -1.82743 D8 -1.93718 -0.00001 0.00000 0.00970 0.00969 -1.92749 D9 2.94716 0.00042 0.00000 -0.01165 -0.01150 2.93566 D10 -0.63659 0.00000 0.00000 -0.00827 -0.00814 -0.64473 D11 1.04745 0.00014 0.00000 0.00712 0.00726 1.05470 D12 0.95381 -0.00005 0.00000 0.00084 0.00083 0.95464 D13 0.60497 -0.00027 0.00000 -0.00923 -0.00930 0.59566 D14 -2.94857 -0.00049 0.00000 -0.02556 -0.02582 -2.97439 D15 -1.01217 0.00012 0.00000 -0.01706 -0.01704 -1.02921 D16 -0.90219 -0.00045 0.00000 -0.05561 -0.05531 -0.95750 D17 -1.43694 -0.00026 0.00000 0.01867 0.01905 -1.41790 D18 -2.76889 -0.00033 0.00000 -0.02387 -0.02396 -2.79285 D19 -0.03924 -0.00055 0.00000 -0.04020 -0.04047 -0.07972 D20 1.89715 0.00007 0.00000 -0.03170 -0.03170 1.86546 D21 2.00714 -0.00051 0.00000 -0.07025 -0.06997 1.93717 D22 1.47238 -0.00031 0.00000 0.00403 0.00439 1.47677 D23 -0.90126 0.00052 0.00000 0.03291 0.03331 -0.86795 D24 1.30142 0.00022 0.00000 0.01068 0.01112 1.31254 D25 0.88230 0.00004 0.00000 0.04973 0.04977 0.93207 D26 -1.41222 -0.00014 0.00000 0.06060 0.06103 -1.35119 D27 1.38180 0.00042 0.00000 -0.01542 -0.01371 1.36809 D28 -0.91272 0.00024 0.00000 -0.00455 -0.00245 -0.91517 D29 -2.30597 -0.00059 0.00000 -0.02786 -0.02709 -2.33306 D30 2.08482 0.00023 0.00000 0.00560 0.00495 2.08977 D31 -0.24083 -0.00105 0.00000 -0.06578 -0.06628 -0.30710 D32 1.40692 0.00004 0.00000 -0.08157 -0.08074 1.32618 D33 1.27107 -0.00076 0.00000 -0.08042 -0.08065 1.19042 D34 0.00193 -0.00007 0.00000 -0.04606 -0.04613 -0.04419 D35 -0.43166 -0.00022 0.00000 -0.02701 -0.02709 -0.45875 D36 0.04385 -0.00005 0.00000 -0.06875 -0.06795 -0.02410 D37 -1.66532 -0.00034 0.00000 -0.02386 -0.02332 -1.68863 D38 2.04574 0.00011 0.00000 -0.05604 -0.05593 1.98981 D39 -0.04577 -0.00019 0.00000 -0.07125 -0.07202 -0.11779 D40 -0.47936 -0.00035 0.00000 -0.05220 -0.05298 -0.53234 D41 -0.00386 -0.00018 0.00000 -0.09395 -0.09384 -0.09770 D42 -1.71302 -0.00046 0.00000 -0.04905 -0.04921 -1.76223 D43 1.99804 -0.00002 0.00000 -0.08123 -0.08182 1.91622 D44 0.44075 -0.00005 0.00000 -0.03620 -0.03639 0.40435 D45 0.00716 -0.00021 0.00000 -0.01715 -0.01736 -0.01020 D46 0.48266 -0.00003 0.00000 -0.05890 -0.05822 0.42444 D47 -1.22650 -0.00032 0.00000 -0.01400 -0.01358 -1.24009 D48 2.48455 0.00012 0.00000 -0.04618 -0.04620 2.43836 D49 1.73929 0.00015 0.00000 -0.00609 -0.00628 1.73301 D50 1.30570 0.00000 0.00000 0.01296 0.01276 1.31846 D51 1.78120 0.00017 0.00000 -0.02879 -0.02810 1.75310 D52 0.07204 -0.00011 0.00000 0.01611 0.01653 0.08857 D53 -2.50009 0.00033 0.00000 -0.01607 -0.01608 -2.51617 D54 -1.95231 -0.00027 0.00000 -0.02134 -0.02151 -1.97382 D55 -2.38590 -0.00043 0.00000 -0.00229 -0.00247 -2.38837 D56 -1.91040 -0.00026 0.00000 -0.04404 -0.04333 -1.95373 D57 2.66362 -0.00054 0.00000 0.00086 0.00130 2.66493 D58 0.09150 -0.00010 0.00000 -0.03132 -0.03131 0.06019 D59 2.78928 0.00059 0.00000 -0.02668 -0.02668 2.76260 D60 2.46790 0.00075 0.00000 -0.02746 -0.02755 2.44035 D61 2.64700 0.00052 0.00000 -0.03338 -0.03344 2.61356 D62 -1.40742 0.00062 0.00000 -0.02701 -0.02692 -1.43434 D63 1.19846 0.00022 0.00000 -0.03827 -0.03821 1.16025 D64 1.22505 -0.00038 0.00000 -0.00982 -0.00958 1.21547 D65 1.42992 -0.00044 0.00000 -0.04303 -0.04337 1.38655 D66 1.50511 -0.00091 0.00000 -0.00486 -0.00478 1.50033 D67 -0.85935 -0.00075 0.00000 0.01647 0.01699 -0.84236 D68 2.81800 -0.00098 0.00000 -0.02078 -0.02042 2.79758 D69 2.98620 0.00077 0.00000 0.10640 0.10641 3.09261 D70 -1.22412 0.00097 0.00000 0.10741 0.10741 -1.11671 D71 0.89950 0.00069 0.00000 0.10368 0.10367 1.00317 D72 -1.60245 0.00031 0.00000 -0.12929 -0.12847 -1.73093 D73 0.52256 0.00111 0.00000 -0.12284 -0.12205 0.40050 D74 2.62656 -0.00014 0.00000 -0.12956 -0.12859 2.49798 D75 -0.97419 -0.00008 0.00000 0.03861 0.04068 -0.93352 D76 1.14852 0.00039 0.00000 0.03651 0.03779 1.18631 D77 -3.02292 0.00003 0.00000 0.03938 0.04042 -2.98251 Item Value Threshold Converged? Maximum Force 0.006372 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.242573 0.001800 NO RMS Displacement 0.052076 0.001200 NO Predicted change in Energy=-9.770872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223128 1.474582 0.009325 2 1 0 -2.217886 1.510479 -0.391257 3 6 0 -0.425994 0.359445 -0.263837 4 1 0 -0.846149 -0.437839 -0.847675 5 6 0 -0.656008 2.617784 0.506546 6 1 0 -1.225684 3.526830 0.537476 7 1 0 0.150763 2.565027 1.209033 8 6 0 0.926317 0.386265 -0.059336 9 1 0 1.351317 0.948979 0.749681 10 1 0 1.536359 -0.418911 -0.416845 11 6 0 0.734706 3.162298 -1.038543 12 6 0 1.531810 2.108199 -1.419857 13 1 0 1.154103 3.902484 -0.382438 14 1 0 2.507015 2.015302 -0.989906 15 8 0 -0.245826 3.654313 -1.938388 16 8 0 1.495539 1.518391 -2.669879 17 6 0 0.284499 4.576003 -2.923725 18 1 0 -0.538580 4.836077 -3.571668 19 1 0 0.663901 5.471370 -2.444310 20 1 0 1.076817 4.114115 -3.496611 21 6 0 0.242457 1.129963 -3.279322 22 1 0 0.085431 0.070868 -3.134778 23 1 0 -0.571753 1.691896 -2.864009 24 1 0 0.347118 1.332919 -4.336679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072986 0.000000 3 C 1.397702 2.133540 0.000000 4 H 2.129299 2.426092 1.073805 0.000000 5 C 1.369585 2.114624 2.397184 3.347670 0.000000 6 H 2.119121 2.431601 3.363619 4.216786 1.073244 7 H 2.125076 3.046884 2.714147 3.773737 1.071052 8 C 2.410241 3.355599 1.367950 2.107667 2.793502 9 H 2.729863 3.788962 2.129226 3.050191 2.621713 10 H 3.373678 4.221085 2.116620 2.421222 3.857544 11 C 2.789181 3.444603 3.131035 3.936562 2.148926 12 C 3.167604 3.933893 2.868365 3.530494 2.959266 13 H 3.420441 4.134257 3.881224 4.801651 2.391077 14 H 3.899334 4.789355 3.445516 4.157143 3.550643 15 O 3.082196 3.298282 3.700370 4.277353 2.687070 16 O 3.817225 4.356800 3.290058 3.553978 3.990927 17 C 4.527089 4.698167 5.035789 5.543190 4.060288 18 H 4.959009 4.898438 5.567285 5.943814 4.643968 19 H 5.055246 5.311157 5.663401 6.304620 4.311921 20 H 4.954642 5.222760 5.177530 5.606687 4.611611 21 C 3.616891 3.813004 3.183343 3.091273 4.165771 22 H 3.683494 3.860655 2.930381 2.521401 4.505081 23 H 2.954245 2.976100 2.925332 2.945618 3.496428 24 H 4.623147 4.709260 4.258332 4.090552 5.110182 6 7 8 9 10 6 H 0.000000 7 H 1.808497 0.000000 8 C 3.853627 2.637660 0.000000 9 H 3.651203 2.064932 1.073210 0.000000 10 H 4.910039 3.669774 1.071575 1.807249 0.000000 11 C 2.541623 2.397774 2.949902 2.911483 3.722125 12 C 3.667075 3.004504 2.276553 2.466428 2.718886 13 H 2.578904 2.308303 3.538372 3.169192 4.338406 14 H 4.307047 3.269473 2.453228 2.344962 2.682530 15 O 2.665760 3.354115 3.947771 4.134660 4.699195 16 O 4.661116 4.236724 2.901838 3.469644 2.971695 17 C 3.919353 4.598000 5.115717 5.271368 5.727196 18 H 4.367070 5.337412 5.855189 6.111899 6.470950 19 H 4.030237 4.696493 5.622744 5.579080 6.290247 20 H 4.681909 5.039875 5.072906 5.303248 5.499497 21 C 4.740080 4.713083 3.374768 4.182726 3.502423 22 H 5.210388 5.009371 3.203890 4.178824 3.119653 23 H 3.919784 4.227773 3.437307 4.160395 3.858531 24 H 5.571744 5.684326 4.418969 5.198739 4.455143 11 12 13 14 15 11 C 0.000000 12 C 1.375464 0.000000 13 H 1.074357 2.106742 0.000000 14 H 2.111645 1.069818 2.400176 0.000000 15 O 1.418889 2.412330 2.107694 3.341274 0.000000 16 O 2.437736 1.382658 3.321576 2.022947 2.851244 17 C 2.398992 3.147612 2.769112 3.903386 1.449706 18 H 3.292343 4.044519 3.729338 4.888550 2.037124 19 H 2.704257 3.621283 2.636857 4.178129 2.094100 20 H 2.658025 2.922948 3.122313 3.568480 2.094962 21 C 3.064929 2.465155 4.112167 3.339681 2.899805 22 H 3.791135 3.030460 4.837223 3.774304 3.792382 23 H 2.683514 2.585317 3.744793 3.618794 2.194102 24 H 3.791379 3.242284 4.784340 4.041248 3.390022 16 17 18 19 20 16 O 0.000000 17 C 3.298491 0.000000 18 H 3.994734 1.079319 0.000000 19 H 4.045805 1.084189 1.766492 0.000000 20 H 2.756192 1.081345 1.770981 1.766346 0.000000 21 C 1.446551 3.464594 3.798786 4.441022 3.106210 22 H 2.073610 4.514468 4.825711 5.475107 4.178710 23 H 2.083623 3.009121 3.223004 3.998426 2.997518 24 H 2.032607 3.538072 3.693483 4.561599 2.995534 21 22 23 24 21 C 0.000000 22 H 1.080385 0.000000 23 H 1.072937 1.770011 0.000000 24 H 1.081734 1.762333 1.772553 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.641259 1.065421 0.911733 2 1 0 1.481708 1.279772 1.950913 3 6 0 2.147507 -0.186562 0.551424 4 1 0 2.383290 -0.885746 1.331556 5 6 0 1.077030 1.875998 -0.037148 6 1 0 0.522836 2.744551 0.263410 7 1 0 1.480135 1.916939 -1.028604 8 6 0 2.078794 -0.635500 -0.738932 9 1 0 2.164312 0.044002 -1.565215 10 1 0 2.330576 -1.652358 -0.964493 11 6 0 -0.559109 0.684714 -0.759486 12 6 0 -0.170326 -0.592924 -1.088710 13 1 0 -0.704548 1.390605 -1.556234 14 1 0 0.052958 -0.818458 -2.110370 15 8 0 -1.388463 0.889528 0.373417 16 8 0 -0.590270 -1.729424 -0.422557 17 6 0 -2.795833 0.665250 0.107607 18 1 0 -3.308874 0.801680 1.047343 19 1 0 -3.167548 1.383337 -0.614643 20 1 0 -2.963047 -0.335962 -0.265115 21 6 0 -0.550253 -1.809852 1.021203 22 1 0 0.332517 -2.352636 1.326709 23 1 0 -0.559142 -0.829120 1.456265 24 1 0 -1.429724 -2.366716 1.315449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7246035 1.1803469 0.9104401 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 575.0205499028 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082965430 A.U. after 13 cycles Convg = 0.7451D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109457 -0.000794329 0.000660633 2 1 0.000248058 0.000243609 -0.000513060 3 6 0.001244711 0.001624224 -0.000446662 4 1 -0.000234666 -0.000245544 0.000367329 5 6 -0.002226615 0.001625591 0.000289064 6 1 -0.000385037 -0.000448712 0.000650574 7 1 0.000710711 -0.000353887 0.000228799 8 6 -0.000726056 -0.002074779 0.002390738 9 1 -0.000248121 0.000618768 -0.002038526 10 1 0.001295254 -0.001347026 -0.000607341 11 6 0.000252665 0.001577050 -0.000518466 12 6 0.000570813 0.002063627 0.003881192 13 1 -0.000151346 -0.001066640 0.000262903 14 1 -0.000757711 0.000413029 0.000297860 15 8 0.001272010 0.001610366 0.000636431 16 8 0.000740243 -0.000251154 -0.003699895 17 6 0.000284266 -0.000487942 -0.000234140 18 1 -0.000019457 0.000113196 0.000064999 19 1 0.000070799 -0.000068763 -0.000017858 20 1 -0.000103712 -0.000545763 0.000229974 21 6 0.000147290 -0.001580383 -0.000853516 22 1 -0.000052553 -0.000058591 0.000253442 23 1 -0.001093451 -0.000414687 -0.002229256 24 1 -0.000947552 -0.000151261 0.000944781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003881192 RMS 0.001117585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004388789 RMS 0.000618206 Search for a saddle point. Step number 59 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 48 49 50 55 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04801 -0.00023 0.00233 0.00490 0.00890 Eigenvalues --- 0.01119 0.01273 0.01403 0.01688 0.01821 Eigenvalues --- 0.01935 0.02285 0.02402 0.02596 0.02982 Eigenvalues --- 0.03239 0.03773 0.04108 0.05143 0.05530 Eigenvalues --- 0.06293 0.06443 0.06905 0.07727 0.07926 Eigenvalues --- 0.08702 0.09667 0.09800 0.10241 0.10704 Eigenvalues --- 0.11204 0.12052 0.12232 0.13293 0.13986 Eigenvalues --- 0.14502 0.14756 0.15539 0.16567 0.17292 Eigenvalues --- 0.21446 0.22198 0.27342 0.27920 0.29047 Eigenvalues --- 0.29818 0.30470 0.30836 0.32268 0.33538 Eigenvalues --- 0.34109 0.34871 0.37647 0.37806 0.39451 Eigenvalues --- 0.39738 0.39992 0.40322 0.40464 0.41134 Eigenvalues --- 0.42847 0.43958 0.46276 0.50010 0.79459 Eigenvalues --- 2.35214 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.43443 -0.33735 -0.32348 -0.26900 -0.25583 D6 R17 D10 R15 D57 1 -0.22575 -0.16309 -0.15646 -0.15262 -0.14226 RFO step: Lambda0=1.090087250D-05 Lambda=-6.28404342D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.03847591 RMS(Int)= 0.00415102 Iteration 2 RMS(Cart)= 0.00466820 RMS(Int)= 0.00050658 Iteration 3 RMS(Cart)= 0.00001597 RMS(Int)= 0.00050644 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02765 -0.00003 0.00000 0.00033 0.00033 2.02798 R2 2.64127 0.00092 0.00000 -0.00057 -0.00032 2.64096 R3 2.58814 0.00078 0.00000 -0.00170 -0.00151 2.58663 R4 2.02920 0.00007 0.00000 -0.00019 -0.00019 2.02900 R5 2.58505 -0.00060 0.00000 0.00088 0.00095 2.58600 R6 2.02814 -0.00025 0.00000 -0.00111 -0.00087 2.02727 R7 2.02400 0.00051 0.00000 0.00031 0.00070 2.02470 R8 4.06088 0.00030 0.00000 0.02962 0.02936 4.09025 R9 4.51848 0.00010 0.00000 0.04026 0.04025 4.55873 R10 4.80297 0.00050 0.00000 0.03886 0.03887 4.84184 R11 4.53114 0.00035 0.00000 0.00984 0.00953 4.54067 R12 2.02807 -0.00067 0.00000 -0.00089 -0.00075 2.02732 R13 2.02498 0.00139 0.00000 -0.00130 -0.00167 2.02331 R14 4.30206 0.00026 0.00000 -0.02502 -0.02447 4.27759 R15 4.63593 -0.00001 0.00000 -0.03814 -0.03795 4.59798 R16 6.49557 0.00147 0.00000 0.25641 0.25511 6.75068 R17 4.66087 -0.00115 0.00000 -0.01087 -0.01108 4.64979 R18 5.13795 0.00077 0.00000 -0.03270 -0.03172 5.10623 R19 2.59925 0.00057 0.00000 -0.00023 -0.00050 2.59875 R20 2.03024 -0.00058 0.00000 0.00058 0.00071 2.03095 R21 2.68131 -0.00125 0.00000 0.00124 0.00124 2.68255 R22 2.02166 -0.00075 0.00000 0.00102 0.00111 2.02277 R23 2.61285 0.00439 0.00000 -0.00229 -0.00271 2.61014 R24 2.73955 -0.00057 0.00000 0.00033 0.00033 2.73988 R25 2.73359 0.00185 0.00000 0.00043 0.00060 2.73418 R26 2.03962 0.00000 0.00000 0.00008 0.00008 2.03969 R27 2.04882 -0.00004 0.00000 -0.00018 -0.00018 2.04864 R28 2.04345 0.00004 0.00000 0.00015 0.00015 2.04360 R29 2.04163 0.00010 0.00000 -0.00081 -0.00081 2.04082 R30 2.02756 0.00027 0.00000 0.00260 0.00399 2.03155 R31 2.04418 -0.00104 0.00000 -0.00038 -0.00038 2.04380 A1 2.07426 -0.00014 0.00000 -0.00169 -0.00184 2.07242 A2 2.08461 -0.00020 0.00000 0.00001 -0.00004 2.08457 A3 2.09527 0.00034 0.00000 0.00150 0.00168 2.09695 A4 2.06632 -0.00005 0.00000 0.00098 0.00097 2.06728 A5 2.11640 0.00004 0.00000 -0.00119 -0.00114 2.11526 A6 2.07447 0.00007 0.00000 0.00042 0.00037 2.07483 A7 2.09171 0.00044 0.00000 0.00014 -0.00011 2.09160 A8 2.10471 -0.00033 0.00000 -0.00010 0.00017 2.10488 A9 1.79103 -0.00038 0.00000 0.00119 0.00115 1.79218 A10 2.24846 -0.00060 0.00000 -0.00735 -0.00783 2.24063 A11 2.00716 -0.00002 0.00000 0.00013 0.00016 2.00731 A12 1.52824 0.00038 0.00000 0.02538 0.02556 1.55380 A13 1.26619 -0.00009 0.00000 -0.02092 -0.02088 1.24531 A14 2.11117 -0.00032 0.00000 0.00212 0.00238 2.11355 A15 2.09229 0.00056 0.00000 0.00077 0.00049 2.09278 A16 1.76035 -0.00012 0.00000 -0.00186 -0.00204 1.75831 A17 2.20592 -0.00033 0.00000 0.00469 0.00421 2.21013 A18 0.99396 -0.00045 0.00000 0.01632 0.01732 1.01127 A19 2.00428 0.00008 0.00000 -0.00245 -0.00236 2.00192 A20 1.24782 -0.00050 0.00000 0.01601 0.01599 1.26381 A21 2.20002 0.00045 0.00000 -0.03392 -0.03361 2.16641 A22 1.57638 -0.00004 0.00000 -0.02037 -0.02013 1.55625 A23 1.83516 -0.00061 0.00000 0.02089 0.01969 1.85485 A24 0.85128 0.00086 0.00000 -0.03425 -0.03427 0.81702 A25 1.28604 0.00062 0.00000 -0.03070 -0.03080 1.25524 A26 1.96079 -0.00005 0.00000 -0.00398 -0.00433 1.95647 A27 1.66757 0.00029 0.00000 -0.00453 -0.00438 1.66319 A28 0.74755 -0.00003 0.00000 -0.00468 -0.00453 0.74302 A29 2.38738 -0.00017 0.00000 -0.01119 -0.01192 2.37546 A30 1.39347 0.00021 0.00000 0.02452 0.02468 1.41815 A31 1.38014 0.00025 0.00000 -0.01406 -0.01377 1.36637 A32 1.78247 -0.00009 0.00000 0.01371 0.01371 1.79618 A33 1.26006 -0.00012 0.00000 -0.00727 -0.00710 1.25296 A34 2.10894 0.00032 0.00000 -0.01153 -0.01173 2.09721 A35 2.06129 -0.00031 0.00000 -0.00248 -0.00231 2.05898 A36 2.08335 0.00019 0.00000 0.00292 0.00286 2.08622 A37 2.00222 -0.00005 0.00000 0.00037 0.00033 2.00254 A38 1.83366 0.00032 0.00000 0.00209 0.00184 1.83550 A39 1.78305 -0.00061 0.00000 0.00846 0.00896 1.79201 A40 0.70560 0.00013 0.00000 0.00288 0.00277 0.70836 A41 1.64479 0.00010 0.00000 -0.01319 -0.01326 1.63153 A42 1.23701 0.00001 0.00000 0.00370 0.00384 1.24086 A43 2.20537 -0.00065 0.00000 0.01349 0.01398 2.21935 A44 2.22812 0.00057 0.00000 0.00572 0.00495 2.23307 A45 1.33821 -0.00006 0.00000 -0.02169 -0.02190 1.31631 A46 1.50783 -0.00073 0.00000 0.01334 0.01421 1.52204 A47 2.07533 -0.00068 0.00000 -0.00117 -0.00056 2.07476 A48 2.16801 0.00061 0.00000 0.00599 0.00511 2.17312 A49 1.92859 0.00013 0.00000 -0.00738 -0.00711 1.92148 A50 1.98091 -0.00159 0.00000 0.00002 0.00002 1.98093 A51 2.11550 -0.00022 0.00000 0.00903 0.00735 2.12284 A52 1.85694 0.00019 0.00000 -0.00019 -0.00019 1.85676 A53 1.93106 0.00018 0.00000 -0.00009 -0.00009 1.93097 A54 1.93538 -0.00095 0.00000 0.00030 0.00030 1.93568 A55 1.91062 0.00005 0.00000 0.00005 0.00005 1.91068 A56 1.92159 0.00026 0.00000 -0.00073 -0.00073 1.92086 A57 1.90775 0.00027 0.00000 0.00062 0.00062 1.90837 A58 1.91003 -0.00011 0.00000 0.00794 0.00637 1.91640 A59 1.93227 0.00034 0.00000 -0.00297 -0.00116 1.93111 A60 1.85211 0.00066 0.00000 -0.00714 -0.00652 1.84559 A61 1.92979 -0.00009 0.00000 0.00115 0.00094 1.93073 A62 1.90579 0.00009 0.00000 -0.00127 -0.00125 1.90454 A63 1.93212 -0.00086 0.00000 0.00212 0.00141 1.93353 A64 1.35530 0.00006 0.00000 -0.08249 -0.08246 1.27284 D1 -0.02587 -0.00043 0.00000 -0.01094 -0.01106 -0.03693 D2 2.86992 -0.00020 0.00000 -0.00991 -0.01010 2.85982 D3 -2.90952 -0.00039 0.00000 -0.01013 -0.01017 -2.91969 D4 -0.01373 -0.00016 0.00000 -0.00909 -0.00921 -0.02295 D5 0.05353 0.00023 0.00000 0.00308 0.00285 0.05638 D6 2.75633 0.00047 0.00000 0.00355 0.00344 2.75977 D7 -1.82743 0.00004 0.00000 -0.00686 -0.00704 -1.83447 D8 -1.92749 -0.00030 0.00000 -0.03083 -0.03065 -1.95813 D9 2.93566 0.00020 0.00000 0.00201 0.00169 2.93735 D10 -0.64473 0.00044 0.00000 0.00248 0.00228 -0.64245 D11 1.05470 0.00001 0.00000 -0.00793 -0.00820 1.04650 D12 0.95464 -0.00033 0.00000 -0.03190 -0.03181 0.92283 D13 0.59566 -0.00067 0.00000 -0.00066 -0.00057 0.59510 D14 -2.97439 0.00023 0.00000 -0.00008 0.00026 -2.97412 D15 -1.02921 0.00018 0.00000 -0.00763 -0.00702 -1.03623 D16 -0.95750 0.00044 0.00000 -0.02695 -0.02692 -0.98442 D17 -1.41790 -0.00121 0.00000 0.03669 0.03581 -1.38209 D18 -2.79285 -0.00046 0.00000 0.00045 0.00047 -2.79238 D19 -0.07972 0.00044 0.00000 0.00103 0.00130 -0.07841 D20 1.86546 0.00040 0.00000 -0.00652 -0.00598 1.85948 D21 1.93717 0.00066 0.00000 -0.02584 -0.02588 1.91129 D22 1.47677 -0.00100 0.00000 0.03780 0.03685 1.51362 D23 -0.86795 0.00040 0.00000 0.04437 0.04468 -0.82327 D24 1.31254 0.00077 0.00000 0.04355 0.04377 1.35632 D25 0.93207 0.00012 0.00000 0.04090 0.04088 0.97295 D26 -1.35119 -0.00043 0.00000 0.02831 0.02902 -1.32217 D27 1.36809 0.00122 0.00000 0.00940 0.00990 1.37799 D28 -0.91517 0.00067 0.00000 -0.00319 -0.00196 -0.91713 D29 -2.33306 -0.00106 0.00000 0.11074 0.11059 -2.22247 D30 2.08977 -0.00018 0.00000 0.08304 0.08310 2.17288 D31 -0.30710 -0.00002 0.00000 0.09902 0.09996 -0.20715 D32 1.32618 0.00047 0.00000 0.06641 0.06734 1.39352 D33 1.19042 0.00031 0.00000 0.06143 0.06175 1.25217 D34 -0.04419 -0.00003 0.00000 -0.04672 -0.04683 -0.09103 D35 -0.45875 0.00012 0.00000 -0.04044 -0.04035 -0.49910 D36 -0.02410 -0.00031 0.00000 -0.06540 -0.06563 -0.08974 D37 -1.68863 -0.00003 0.00000 -0.03744 -0.03739 -1.72602 D38 1.98981 -0.00019 0.00000 -0.02944 -0.02950 1.96031 D39 -0.11779 0.00002 0.00000 -0.07007 -0.06989 -0.18767 D40 -0.53234 0.00017 0.00000 -0.06379 -0.06340 -0.59574 D41 -0.09770 -0.00026 0.00000 -0.08875 -0.08869 -0.18639 D42 -1.76223 0.00002 0.00000 -0.06079 -0.06044 -1.82267 D43 1.91622 -0.00014 0.00000 -0.05279 -0.05255 1.86366 D44 0.40435 0.00004 0.00000 -0.03958 -0.03987 0.36448 D45 -0.01020 0.00019 0.00000 -0.03330 -0.03339 -0.04359 D46 0.42444 -0.00024 0.00000 -0.05826 -0.05867 0.36577 D47 -1.24009 0.00004 0.00000 -0.03030 -0.03043 -1.27051 D48 2.43836 -0.00012 0.00000 -0.02230 -0.02254 2.41582 D49 1.73301 -0.00017 0.00000 -0.04125 -0.04140 1.69161 D50 1.31846 -0.00002 0.00000 -0.03497 -0.03492 1.28354 D51 1.75310 -0.00045 0.00000 -0.05994 -0.06021 1.69290 D52 0.08857 -0.00017 0.00000 -0.03198 -0.03196 0.05661 D53 -2.51617 -0.00033 0.00000 -0.02398 -0.02407 -2.54024 D54 -1.97382 -0.00051 0.00000 -0.03963 -0.03966 -2.01347 D55 -2.38837 -0.00036 0.00000 -0.03335 -0.03317 -2.42154 D56 -1.95373 -0.00078 0.00000 -0.05831 -0.05846 -2.01218 D57 2.66493 -0.00050 0.00000 -0.03035 -0.03021 2.63472 D58 0.06019 -0.00066 0.00000 -0.02235 -0.02232 0.03786 D59 2.76260 0.00062 0.00000 0.01791 0.01796 2.78056 D60 2.44035 0.00083 0.00000 0.03231 0.03259 2.47294 D61 2.61356 0.00039 0.00000 -0.00152 -0.00146 2.61210 D62 -1.43434 0.00085 0.00000 0.01110 0.01081 -1.42353 D63 1.16025 0.00044 0.00000 0.01175 0.01165 1.17191 D64 1.21547 -0.00065 0.00000 0.04025 0.04055 1.25601 D65 1.38655 -0.00076 0.00000 0.02936 0.02927 1.41582 D66 1.50033 -0.00045 0.00000 0.04927 0.04954 1.54987 D67 -0.84236 -0.00092 0.00000 0.02634 0.02686 -0.81551 D68 2.79758 -0.00083 0.00000 0.03250 0.03278 2.83037 D69 3.09261 0.00008 0.00000 -0.01909 -0.01909 3.07352 D70 -1.11671 0.00035 0.00000 -0.01918 -0.01918 -1.13589 D71 1.00317 0.00018 0.00000 -0.01826 -0.01826 0.98492 D72 -1.73093 0.00025 0.00000 0.08913 0.08982 -1.64111 D73 0.40050 0.00029 0.00000 0.09392 0.09452 0.49502 D74 2.49798 -0.00016 0.00000 0.09050 0.09165 2.58962 D75 -0.93352 -0.00011 0.00000 -0.01901 -0.01650 -0.95002 D76 1.18631 -0.00008 0.00000 -0.01022 -0.00859 1.17771 D77 -2.98251 -0.00060 0.00000 -0.00964 -0.00860 -2.99110 Item Value Threshold Converged? Maximum Force 0.004389 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.223466 0.001800 NO RMS Displacement 0.040317 0.001200 NO Predicted change in Energy=-3.199709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219001 1.443242 0.006333 2 1 0 -2.209927 1.454653 -0.405501 3 6 0 -0.397642 0.341836 -0.249359 4 1 0 -0.798604 -0.473234 -0.821832 5 6 0 -0.681637 2.601972 0.498432 6 1 0 -1.271097 3.498111 0.516754 7 1 0 0.120563 2.572859 1.208063 8 6 0 0.953656 0.402014 -0.041916 9 1 0 1.365923 0.985103 0.758688 10 1 0 1.582541 -0.393217 -0.386141 11 6 0 0.735948 3.159098 -1.039415 12 6 0 1.518612 2.098105 -1.430442 13 1 0 1.166324 3.884430 -0.373293 14 1 0 2.502764 2.002976 -1.020370 15 8 0 -0.237451 3.677387 -1.933273 16 8 0 1.463529 1.501919 -2.675157 17 6 0 0.309262 4.592266 -2.916258 18 1 0 -0.506296 4.858312 -3.571316 19 1 0 0.692732 5.485094 -2.435565 20 1 0 1.101512 4.121976 -3.482517 21 6 0 0.203647 1.143860 -3.289905 22 1 0 -0.032822 0.114056 -3.066543 23 1 0 -0.581959 1.794831 -2.951092 24 1 0 0.356567 1.249192 -4.355379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073160 0.000000 3 C 1.397535 2.132397 0.000000 4 H 2.129665 2.425266 1.073702 0.000000 5 C 1.368786 2.114025 2.397511 3.348682 0.000000 6 H 2.117954 2.430571 3.363320 4.217421 1.072783 7 H 2.124763 3.047155 2.714789 3.774126 1.071424 8 C 2.409755 3.353878 1.368451 2.108256 2.793917 9 H 2.730890 3.789791 2.130754 3.051224 2.621927 10 H 3.372722 4.218745 2.116633 2.422000 3.857477 11 C 2.803493 3.461959 3.137862 3.949181 2.164465 12 C 3.160330 3.920017 2.855077 3.514496 2.969096 13 H 3.434135 4.159798 3.874444 4.801184 2.412377 14 H 3.901147 4.784159 3.430189 4.131594 3.578542 15 O 3.117196 3.341451 3.739936 4.333342 2.695738 16 O 3.793388 4.318316 3.270205 3.528922 3.985413 17 C 4.559987 4.742872 5.067368 5.592252 4.074710 18 H 4.997021 4.950721 5.607652 6.005872 4.656679 19 H 5.094522 5.365728 5.693989 6.350582 4.337005 20 H 4.973174 5.248644 5.195212 5.639649 4.619305 21 C 3.602601 3.773820 3.201517 3.116230 4.154673 22 H 3.551946 3.690276 2.849825 2.443371 4.395422 23 H 3.045619 3.040729 3.073195 3.118462 3.544097 24 H 4.641616 4.714939 4.272181 4.097210 5.144644 6 7 8 9 10 6 H 0.000000 7 H 1.808511 0.000000 8 C 3.853239 2.639898 0.000000 9 H 3.650700 2.067325 1.072811 0.000000 10 H 4.909267 3.671032 1.070692 1.804806 0.000000 11 C 2.562190 2.402817 2.940053 2.890726 3.709775 12 C 3.678867 3.023515 2.263604 2.460564 2.702098 13 H 2.623441 2.305324 3.504605 3.118865 4.297868 14 H 4.340530 3.311429 2.433144 2.343826 2.644012 15 O 2.665182 3.349051 3.965354 4.131084 4.719725 16 O 4.653091 4.246159 2.898917 3.473891 2.974104 17 C 3.934499 4.596046 5.122041 5.256747 5.733914 18 H 4.375772 5.334670 5.869133 6.103760 6.487460 19 H 4.064592 4.699416 5.624530 5.559349 6.288596 20 H 4.691764 5.036225 5.069291 5.281828 5.495989 21 C 4.712538 4.720239 3.415008 4.215115 3.563116 22 H 5.081847 4.933710 3.194437 4.165045 3.170375 23 H 3.924541 4.289223 3.572304 4.267595 4.006443 24 H 5.607549 5.723607 4.436236 5.219408 4.467143 11 12 13 14 15 11 C 0.000000 12 C 1.375199 0.000000 13 H 1.074731 2.105381 0.000000 14 H 2.111544 1.070404 2.396800 0.000000 15 O 1.419546 2.414690 2.108788 3.338535 0.000000 16 O 2.439522 1.381227 3.326149 2.017272 2.859438 17 C 2.399703 3.144999 2.775295 3.887192 1.449883 18 H 3.292571 4.037616 3.738108 4.869775 2.037166 19 H 2.713183 3.628230 2.653183 4.171827 2.094121 20 H 2.651324 2.912222 3.118959 3.537772 2.095385 21 C 3.067447 2.469274 4.116320 3.342874 2.907537 22 H 3.737985 3.003368 4.786153 3.766170 3.744796 23 H 2.693067 2.610890 3.750728 3.645068 2.167638 24 H 3.845425 3.259794 4.843263 4.036909 3.480745 16 17 18 19 20 16 O 0.000000 17 C 3.307674 0.000000 18 H 3.993581 1.079359 0.000000 19 H 4.064138 1.084093 1.766480 0.000000 20 H 2.765427 1.081426 1.770628 1.766721 0.000000 21 C 1.446867 3.470197 3.792145 4.451451 3.116477 22 H 2.078079 4.493770 4.794469 5.456428 4.186068 23 H 2.084696 2.936176 3.126551 3.938102 2.920974 24 H 2.027901 3.639979 3.792761 4.662785 3.093495 21 22 23 24 21 C 0.000000 22 H 1.079956 0.000000 23 H 1.075051 1.771972 0.000000 24 H 1.081534 1.761038 1.774986 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.651935 1.044102 0.924925 2 1 0 1.499916 1.223130 1.972069 3 6 0 2.165566 -0.191609 0.522054 4 1 0 2.423654 -0.909183 1.277907 5 6 0 1.072032 1.879268 0.008526 6 1 0 0.515216 2.733431 0.342029 7 1 0 1.463749 1.953978 -0.985921 8 6 0 2.078662 -0.604999 -0.779566 9 1 0 2.141273 0.096274 -1.589022 10 1 0 2.336780 -1.611347 -1.038448 11 6 0 -0.563338 0.684636 -0.755231 12 6 0 -0.165188 -0.591565 -1.077660 13 1 0 -0.697120 1.388473 -1.556332 14 1 0 0.047212 -0.823818 -2.100747 15 8 0 -1.410707 0.891285 0.364757 16 8 0 -0.566934 -1.729789 -0.406219 17 6 0 -2.812045 0.649705 0.081829 18 1 0 -3.336723 0.770297 1.017343 19 1 0 -3.186115 1.369168 -0.637687 20 1 0 -2.961572 -0.350578 -0.300999 21 6 0 -0.551881 -1.803527 1.038690 22 1 0 0.377252 -2.240817 1.373044 23 1 0 -0.687861 -0.827973 1.469431 24 1 0 -1.368985 -2.459066 1.307623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7306177 1.1697027 0.9075381 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4657263157 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083106001 A.U. after 12 cycles Convg = 0.5547D-08 -V/T = 2.0025 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 -0.000006726 -0.000352105 0.000278817 2 1 0.000171426 0.000232897 -0.000239129 3 6 0.002002256 0.001326541 -0.000056714 4 1 -0.000125840 -0.000149253 0.000233814 5 6 -0.002003207 0.001436119 0.000797338 6 1 -0.000171477 0.000012490 0.000277468 7 1 0.000537396 -0.000369209 -0.000096636 8 6 -0.001799478 -0.002446252 0.002398633 9 1 -0.000445583 0.000864769 -0.001752707 10 1 0.001519489 -0.002047966 -0.000863341 11 6 0.000133575 0.001505170 -0.000834440 12 6 0.002113217 0.003157503 0.004005385 13 1 -0.000571331 -0.001272658 0.000060473 14 1 -0.001285252 0.000474377 0.000705038 15 8 0.000929286 0.001479276 0.000901196 16 8 0.000357738 -0.000892325 -0.004550785 17 6 0.000251013 -0.000437287 -0.000165451 18 1 -0.000034896 0.000171770 0.000116091 19 1 0.000150359 -0.000112252 0.000013165 20 1 -0.000126694 -0.000544722 0.000216187 21 6 -0.000613406 -0.000361050 -0.000675238 22 1 0.000018696 0.000016136 0.000296014 23 1 -0.000118998 -0.001744228 -0.001909861 24 1 -0.000881561 0.000052258 0.000844684 ------------------------------------------------------------------- Cartesian Forces: Max 0.004550785 RMS 0.001252501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005179584 RMS 0.000679465 Search for a saddle point. Step number 60 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 49 50 51 53 54 55 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04594 0.00091 0.00250 0.00443 0.00864 Eigenvalues --- 0.01228 0.01262 0.01391 0.01694 0.01819 Eigenvalues --- 0.01957 0.02203 0.02374 0.02590 0.02985 Eigenvalues --- 0.03296 0.03773 0.04103 0.05113 0.05428 Eigenvalues --- 0.06353 0.06587 0.06805 0.07724 0.08022 Eigenvalues --- 0.08757 0.09708 0.09882 0.10329 0.10700 Eigenvalues --- 0.11204 0.12146 0.12218 0.13275 0.14002 Eigenvalues --- 0.14494 0.14750 0.15428 0.16495 0.17256 Eigenvalues --- 0.21380 0.22190 0.27193 0.28168 0.28691 Eigenvalues --- 0.29675 0.30444 0.30811 0.32365 0.33512 Eigenvalues --- 0.34074 0.34830 0.37630 0.37805 0.39445 Eigenvalues --- 0.39754 0.39997 0.40320 0.40461 0.41134 Eigenvalues --- 0.42957 0.43985 0.46244 0.49930 0.79323 Eigenvalues --- 2.35240 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.42164 -0.34246 -0.31239 -0.29049 -0.24473 D6 R17 D10 R15 D57 1 -0.22302 -0.16404 -0.15856 -0.15194 -0.14348 RFO step: Lambda0=3.930865555D-05 Lambda=-2.82171948D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01055519 RMS(Int)= 0.00007185 Iteration 2 RMS(Cart)= 0.00006696 RMS(Int)= 0.00002734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02798 -0.00006 0.00000 -0.00012 -0.00012 2.02786 R2 2.64096 0.00143 0.00000 -0.00001 0.00001 2.64097 R3 2.58663 0.00072 0.00000 0.00361 0.00360 2.59023 R4 2.02900 0.00004 0.00000 0.00037 0.00037 2.02937 R5 2.58600 -0.00117 0.00000 -0.00192 -0.00190 2.58410 R6 2.02727 0.00006 0.00000 0.00039 0.00040 2.02767 R7 2.02470 0.00024 0.00000 0.00177 0.00178 2.02648 R8 4.09025 0.00031 0.00000 -0.02860 -0.02863 4.06161 R9 4.55873 -0.00010 0.00000 -0.03415 -0.03416 4.52457 R10 4.84184 0.00029 0.00000 -0.03122 -0.03120 4.81063 R11 4.54067 0.00022 0.00000 -0.01393 -0.01392 4.52674 R12 2.02732 -0.00046 0.00000 -0.00294 -0.00289 2.02443 R13 2.02331 0.00188 0.00000 0.00587 0.00588 2.02920 R14 4.27759 0.00056 0.00000 0.00477 0.00473 4.28232 R15 4.59798 0.00006 0.00000 0.00505 0.00507 4.60304 R16 6.75068 0.00105 0.00000 0.02433 0.02431 6.77499 R17 4.64979 -0.00091 0.00000 -0.01964 -0.01967 4.63012 R18 5.10623 0.00113 0.00000 0.02316 0.02316 5.12939 R19 2.59875 0.00070 0.00000 0.00283 0.00281 2.60156 R20 2.03095 -0.00091 0.00000 -0.00262 -0.00262 2.02833 R21 2.68255 -0.00128 0.00000 -0.00264 -0.00264 2.67991 R22 2.02277 -0.00109 0.00000 -0.00301 -0.00298 2.01978 R23 2.61014 0.00518 0.00000 0.01339 0.01341 2.62355 R24 2.73988 -0.00061 0.00000 0.00048 0.00048 2.74036 R25 2.73418 0.00164 0.00000 0.00165 0.00168 2.73586 R26 2.03969 0.00000 0.00000 0.00006 0.00006 2.03975 R27 2.04864 -0.00003 0.00000 0.00003 0.00003 2.04867 R28 2.04360 0.00003 0.00000 -0.00081 -0.00081 2.04279 R29 2.04082 0.00004 0.00000 0.00040 0.00040 2.04122 R30 2.03155 -0.00091 0.00000 -0.00277 -0.00276 2.02879 R31 2.04380 -0.00095 0.00000 -0.00070 -0.00070 2.04310 A1 2.07242 0.00000 0.00000 -0.00153 -0.00154 2.07088 A2 2.08457 -0.00021 0.00000 -0.00279 -0.00278 2.08179 A3 2.09695 0.00022 0.00000 0.00413 0.00413 2.10108 A4 2.06728 -0.00006 0.00000 -0.00193 -0.00196 2.06532 A5 2.11526 0.00012 0.00000 0.00161 0.00163 2.11689 A6 2.07483 -0.00003 0.00000 0.00196 0.00194 2.07677 A7 2.09160 0.00052 0.00000 0.00198 0.00194 2.09354 A8 2.10488 -0.00043 0.00000 -0.00512 -0.00509 2.09979 A9 1.79218 -0.00036 0.00000 0.00150 0.00148 1.79366 A10 2.24063 -0.00065 0.00000 0.00469 0.00469 2.24531 A11 2.00731 0.00009 0.00000 0.00128 0.00129 2.00860 A12 1.55380 0.00020 0.00000 -0.00549 -0.00547 1.54833 A13 1.24531 -0.00004 0.00000 0.00551 0.00549 1.25081 A14 2.11355 -0.00047 0.00000 -0.00528 -0.00530 2.10826 A15 2.09278 0.00057 0.00000 0.00390 0.00389 2.09667 A16 1.75831 -0.00008 0.00000 -0.00037 -0.00044 1.75787 A17 2.21013 -0.00039 0.00000 -0.00262 -0.00279 2.20735 A18 1.01127 -0.00047 0.00000 0.00426 0.00434 1.01562 A19 2.00192 0.00028 0.00000 0.00232 0.00234 2.00425 A20 1.26381 -0.00052 0.00000 -0.01530 -0.01530 1.24851 A21 2.16641 0.00032 0.00000 -0.00249 -0.00253 2.16388 A22 1.55625 -0.00001 0.00000 0.01397 0.01397 1.57022 A23 1.85485 -0.00070 0.00000 -0.00300 -0.00302 1.85183 A24 0.81702 0.00087 0.00000 0.00236 0.00238 0.81939 A25 1.25524 0.00056 0.00000 0.00116 0.00118 1.25642 A26 1.95647 -0.00004 0.00000 0.00130 0.00125 1.95772 A27 1.66319 0.00012 0.00000 0.00380 0.00383 1.66702 A28 0.74302 0.00004 0.00000 0.00480 0.00482 0.74783 A29 2.37546 -0.00004 0.00000 0.00537 0.00531 2.38077 A30 1.41815 0.00014 0.00000 -0.00613 -0.00612 1.41203 A31 1.36637 -0.00006 0.00000 0.00351 0.00352 1.36989 A32 1.79618 -0.00012 0.00000 -0.00464 -0.00466 1.79153 A33 1.25296 -0.00010 0.00000 -0.00324 -0.00325 1.24971 A34 2.09721 0.00006 0.00000 0.00712 0.00713 2.10433 A35 2.05898 -0.00038 0.00000 -0.00465 -0.00462 2.05437 A36 2.08622 0.00056 0.00000 0.00042 0.00040 2.08662 A37 2.00254 -0.00028 0.00000 0.00385 0.00383 2.00638 A38 1.83550 0.00028 0.00000 0.00426 0.00424 1.83975 A39 1.79201 -0.00051 0.00000 -0.00009 -0.00009 1.79192 A40 0.70836 0.00026 0.00000 -0.00028 -0.00031 0.70805 A41 1.63153 0.00001 0.00000 0.00704 0.00704 1.63857 A42 1.24086 -0.00006 0.00000 -0.00423 -0.00421 1.23665 A43 2.21935 -0.00048 0.00000 -0.00007 -0.00011 2.21925 A44 2.23307 0.00061 0.00000 0.00271 0.00266 2.23573 A45 1.31631 -0.00006 0.00000 0.00603 0.00604 1.32234 A46 1.52204 -0.00065 0.00000 -0.00088 -0.00086 1.52118 A47 2.07476 -0.00083 0.00000 -0.00340 -0.00343 2.07133 A48 2.17312 0.00040 0.00000 -0.00460 -0.00458 2.16854 A49 1.92148 0.00050 0.00000 0.00574 0.00575 1.92723 A50 1.98093 -0.00186 0.00000 0.00065 0.00065 1.98157 A51 2.12284 -0.00046 0.00000 0.00033 0.00033 2.12317 A52 1.85676 0.00021 0.00000 0.00016 0.00016 1.85692 A53 1.93097 0.00014 0.00000 -0.00033 -0.00033 1.93064 A54 1.93568 -0.00094 0.00000 -0.00245 -0.00245 1.93322 A55 1.91068 0.00006 0.00000 -0.00040 -0.00040 1.91028 A56 1.92086 0.00029 0.00000 0.00118 0.00118 1.92204 A57 1.90837 0.00025 0.00000 0.00180 0.00180 1.91017 A58 1.91640 -0.00022 0.00000 -0.00260 -0.00258 1.91383 A59 1.93111 0.00052 0.00000 0.00664 0.00660 1.93771 A60 1.84559 0.00051 0.00000 -0.00147 -0.00147 1.84412 A61 1.93073 -0.00023 0.00000 -0.00405 -0.00402 1.92671 A62 1.90454 0.00015 0.00000 0.00283 0.00283 1.90737 A63 1.93353 -0.00071 0.00000 -0.00124 -0.00125 1.93228 A64 1.27284 0.00057 0.00000 -0.00981 -0.00980 1.26304 D1 -0.03693 -0.00029 0.00000 -0.00772 -0.00772 -0.04465 D2 2.85982 -0.00015 0.00000 0.00018 0.00014 2.85995 D3 -2.91969 -0.00029 0.00000 -0.00649 -0.00648 -2.92617 D4 -0.02295 -0.00015 0.00000 0.00140 0.00138 -0.02157 D5 0.05638 -0.00003 0.00000 0.00044 0.00041 0.05679 D6 2.75977 0.00047 0.00000 -0.00409 -0.00409 2.75568 D7 -1.83447 0.00001 0.00000 0.00249 0.00248 -1.83198 D8 -1.95813 -0.00030 0.00000 0.00235 0.00234 -1.95580 D9 2.93735 0.00000 0.00000 -0.00060 -0.00064 2.93671 D10 -0.64245 0.00050 0.00000 -0.00513 -0.00514 -0.64759 D11 1.04650 0.00004 0.00000 0.00145 0.00143 1.04793 D12 0.92283 -0.00027 0.00000 0.00132 0.00128 0.92412 D13 0.59510 -0.00074 0.00000 -0.00499 -0.00495 0.59015 D14 -2.97412 0.00037 0.00000 -0.00185 -0.00184 -2.97596 D15 -1.03623 0.00021 0.00000 0.01097 0.01100 -1.02523 D16 -0.98442 0.00058 0.00000 0.02178 0.02174 -0.96268 D17 -1.38209 -0.00116 0.00000 -0.00577 -0.00571 -1.38780 D18 -2.79238 -0.00060 0.00000 0.00240 0.00243 -2.78995 D19 -0.07841 0.00051 0.00000 0.00554 0.00553 -0.07288 D20 1.85948 0.00035 0.00000 0.01837 0.01837 1.87785 D21 1.91129 0.00072 0.00000 0.02917 0.02911 1.94041 D22 1.51362 -0.00102 0.00000 0.00162 0.00166 1.51528 D23 -0.82327 0.00034 0.00000 -0.00868 -0.00864 -0.83191 D24 1.35632 0.00103 0.00000 -0.00556 -0.00552 1.35079 D25 0.97295 0.00008 0.00000 -0.01727 -0.01725 0.95570 D26 -1.32217 -0.00025 0.00000 -0.01415 -0.01414 -1.33631 D27 1.37799 0.00123 0.00000 0.00285 0.00288 1.38086 D28 -0.91713 0.00090 0.00000 0.00597 0.00599 -0.91114 D29 -2.22247 -0.00117 0.00000 -0.02059 -0.02059 -2.24306 D30 2.17288 -0.00019 0.00000 -0.01706 -0.01710 2.15578 D31 -0.20715 -0.00013 0.00000 -0.01422 -0.01424 -0.22138 D32 1.39352 0.00036 0.00000 0.00218 0.00214 1.39566 D33 1.25217 0.00029 0.00000 0.00265 0.00260 1.25477 D34 -0.09103 0.00003 0.00000 0.01452 0.01453 -0.07650 D35 -0.49910 0.00020 0.00000 0.01150 0.01152 -0.48758 D36 -0.08974 -0.00024 0.00000 0.01926 0.01925 -0.07049 D37 -1.72602 0.00015 0.00000 0.01194 0.01197 -1.71405 D38 1.96031 -0.00015 0.00000 0.01525 0.01524 1.97555 D39 -0.18767 0.00010 0.00000 0.01927 0.01931 -0.16837 D40 -0.59574 0.00026 0.00000 0.01625 0.01630 -0.57945 D41 -0.18639 -0.00018 0.00000 0.02401 0.02402 -0.16236 D42 -1.82267 0.00022 0.00000 0.01670 0.01674 -1.80592 D43 1.86366 -0.00009 0.00000 0.02000 0.02002 1.88368 D44 0.36448 0.00003 0.00000 0.01425 0.01424 0.37872 D45 -0.04359 0.00020 0.00000 0.01123 0.01123 -0.03236 D46 0.36577 -0.00024 0.00000 0.01900 0.01895 0.38472 D47 -1.27051 0.00015 0.00000 0.01168 0.01168 -1.25884 D48 2.41582 -0.00015 0.00000 0.01498 0.01495 2.43076 D49 1.69161 -0.00018 0.00000 0.00781 0.00782 1.69942 D50 1.28354 -0.00001 0.00000 0.00479 0.00481 1.28834 D51 1.69290 -0.00045 0.00000 0.01255 0.01253 1.70543 D52 0.05661 -0.00006 0.00000 0.00523 0.00525 0.06186 D53 -2.54024 -0.00036 0.00000 0.00854 0.00852 -2.53172 D54 -2.01347 -0.00045 0.00000 0.00827 0.00829 -2.00519 D55 -2.42154 -0.00029 0.00000 0.00525 0.00528 -2.41627 D56 -2.01218 -0.00073 0.00000 0.01302 0.01300 -1.99918 D57 2.63472 -0.00033 0.00000 0.00570 0.00572 2.64044 D58 0.03786 -0.00064 0.00000 0.00900 0.00899 0.04686 D59 2.78056 0.00054 0.00000 -0.00386 -0.00385 2.77671 D60 2.47294 0.00073 0.00000 -0.00807 -0.00805 2.46489 D61 2.61210 0.00026 0.00000 -0.00073 -0.00073 2.61138 D62 -1.42353 0.00081 0.00000 0.00057 0.00054 -1.42299 D63 1.17191 0.00051 0.00000 -0.00156 -0.00157 1.17034 D64 1.25601 -0.00070 0.00000 -0.00806 -0.00805 1.24796 D65 1.41582 -0.00096 0.00000 -0.00434 -0.00432 1.41150 D66 1.54987 -0.00040 0.00000 -0.01091 -0.01091 1.53896 D67 -0.81551 -0.00087 0.00000 -0.01090 -0.01088 -0.82638 D68 2.83037 -0.00080 0.00000 -0.00570 -0.00567 2.82470 D69 3.07352 0.00022 0.00000 -0.01428 -0.01428 3.05924 D70 -1.13589 0.00050 0.00000 -0.01484 -0.01484 -1.15073 D71 0.98492 0.00026 0.00000 -0.01444 -0.01444 0.97048 D72 -1.64111 0.00004 0.00000 0.01902 0.01904 -1.62207 D73 0.49502 -0.00005 0.00000 0.01658 0.01662 0.51163 D74 2.58962 -0.00031 0.00000 0.01782 0.01783 2.60745 D75 -0.95002 -0.00012 0.00000 -0.00754 -0.00757 -0.95758 D76 1.17771 -0.00021 0.00000 -0.00908 -0.00910 1.16862 D77 -2.99110 -0.00064 0.00000 -0.00906 -0.00906 -3.00016 Item Value Threshold Converged? Maximum Force 0.005180 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.045690 0.001800 NO RMS Displacement 0.010555 0.001200 NO Predicted change in Energy=-1.234978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214544 1.450636 0.011133 2 1 0 -2.207154 1.467588 -0.396269 3 6 0 -0.402510 0.343204 -0.248312 4 1 0 -0.816516 -0.471409 -0.812455 5 6 0 -0.670427 2.610123 0.499314 6 1 0 -1.255276 3.509498 0.519174 7 1 0 0.132521 2.574193 1.209209 8 6 0 0.949404 0.391464 -0.048530 9 1 0 1.365699 0.975355 0.747343 10 1 0 1.574319 -0.410460 -0.394153 11 6 0 0.730349 3.160411 -1.035144 12 6 0 1.517958 2.100330 -1.423947 13 1 0 1.160864 3.884346 -0.369829 14 1 0 2.497822 2.009251 -1.006867 15 8 0 -0.242584 3.674148 -1.929921 16 8 0 1.469077 1.509841 -2.679483 17 6 0 0.301853 4.589396 -2.914203 18 1 0 -0.510629 4.840472 -3.578974 19 1 0 0.668553 5.490519 -2.435871 20 1 0 1.104978 4.123518 -3.467830 21 6 0 0.212470 1.144550 -3.298756 22 1 0 -0.021939 0.116171 -3.065838 23 1 0 -0.579817 1.791793 -2.973253 24 1 0 0.372674 1.241905 -4.363541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073097 0.000000 3 C 1.397539 2.131401 0.000000 4 H 2.128609 2.422147 1.073896 0.000000 5 C 1.370692 2.113997 2.402009 3.352301 0.000000 6 H 2.121009 2.431769 3.367738 4.220588 1.072994 7 H 2.124230 3.045687 2.718076 3.776703 1.072366 8 C 2.409995 3.353031 1.367447 2.108697 2.801149 9 H 2.724986 3.783572 2.125443 3.047648 2.622936 10 H 3.377231 4.222157 2.120644 2.427917 3.867957 11 C 2.792962 3.450034 3.136738 3.953795 2.149314 12 C 3.154064 3.915730 2.856187 3.526688 2.957676 13 H 3.422082 4.145475 3.872801 4.804014 2.394301 14 H 3.889735 4.775251 3.429729 4.144430 3.559133 15 O 3.107475 3.328743 3.734778 4.331716 2.686331 16 O 3.800624 4.327762 3.282449 3.554586 3.986583 17 C 4.550699 4.730834 5.062928 5.592838 4.063858 18 H 4.987519 4.938031 5.597358 5.996939 4.651066 19 H 5.084736 5.349172 5.694509 6.354958 4.324911 20 H 4.962627 5.240102 5.189277 5.644157 4.602245 21 C 3.617377 3.792540 3.213342 3.138762 4.165663 22 H 3.559614 3.705144 2.852162 2.460556 4.398936 23 H 3.070151 3.064993 3.091141 3.138018 3.568836 24 H 4.658390 4.737688 4.282953 4.118231 5.158240 6 7 8 9 10 6 H 0.000000 7 H 1.810227 0.000000 8 C 3.860704 2.648304 0.000000 9 H 3.652868 2.071312 1.071282 0.000000 10 H 4.920045 3.682079 1.073805 1.807490 0.000000 11 C 2.545677 2.395448 2.947619 2.890571 3.724819 12 C 3.667738 3.012888 2.266108 2.450153 2.714354 13 H 2.601648 2.295071 3.513997 3.122861 4.314730 14 H 4.320334 3.290107 2.435825 2.329784 2.661443 15 O 2.655319 3.347348 3.966923 4.127686 4.726916 16 O 4.653185 4.247488 2.905639 3.469798 2.986865 17 C 3.921595 4.592629 5.123869 5.253568 5.741810 18 H 4.372735 5.336324 5.864247 6.097274 6.485552 19 H 4.044485 4.698819 5.637254 5.568264 6.309562 20 H 4.673759 5.022030 5.063995 5.267503 5.497702 21 C 4.724812 4.729907 3.416750 4.210639 3.565026 22 H 5.088035 4.933737 3.181735 4.147780 3.156466 23 H 3.950165 4.314228 3.585170 4.277200 4.017708 24 H 5.624331 5.734824 4.435672 5.213279 4.464337 11 12 13 14 15 11 C 0.000000 12 C 1.376687 0.000000 13 H 1.073345 2.102712 0.000000 14 H 2.109486 1.068824 2.389405 0.000000 15 O 1.418150 2.415040 2.108966 3.336725 0.000000 16 O 2.444167 1.388321 3.326826 2.026171 2.859344 17 C 2.399264 3.145667 2.776479 3.888105 1.450139 18 H 3.291459 4.033322 3.742550 4.866449 2.037532 19 H 2.719422 3.638524 2.662835 4.184197 2.094125 20 H 2.643083 2.905392 3.107723 3.530790 2.093567 21 C 3.075034 2.476433 4.121232 3.350119 2.911983 22 H 3.735914 3.000662 4.781907 3.764612 3.741416 23 H 2.710335 2.626062 3.766506 3.658664 2.178423 24 H 3.858345 3.269523 4.853192 4.046274 3.495262 16 17 18 19 20 16 O 0.000000 17 C 3.301691 0.000000 18 H 3.977615 1.079392 0.000000 19 H 4.067675 1.084109 1.766271 0.000000 20 H 2.754155 1.080997 1.771034 1.767511 0.000000 21 C 1.447756 3.467396 3.776405 4.454214 3.114387 22 H 2.077189 4.487491 4.777149 5.455021 4.182149 23 H 2.088963 2.933839 3.109040 3.940530 2.918918 24 H 2.027299 3.648464 3.787539 4.674845 3.105199 21 22 23 24 21 C 0.000000 22 H 1.080168 0.000000 23 H 1.073590 1.768477 0.000000 24 H 1.081162 1.762677 1.772714 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.649129 1.046363 0.922479 2 1 0 1.494667 1.230917 1.968241 3 6 0 2.165418 -0.191442 0.529541 4 1 0 2.428608 -0.899449 1.292895 5 6 0 1.067466 1.878742 0.001822 6 1 0 0.508921 2.733965 0.330361 7 1 0 1.465991 1.950086 -0.991182 8 6 0 2.083759 -0.615462 -0.767938 9 1 0 2.144086 0.082961 -1.578006 10 1 0 2.345850 -1.625186 -1.022539 11 6 0 -0.558146 0.691646 -0.751663 12 6 0 -0.160408 -0.584526 -1.080994 13 1 0 -0.689452 1.395443 -1.551349 14 1 0 0.055955 -0.806447 -2.103893 15 8 0 -1.404666 0.893453 0.368081 16 8 0 -0.576631 -1.729088 -0.414533 17 6 0 -2.806566 0.654025 0.084794 18 1 0 -3.328921 0.756366 1.023813 19 1 0 -3.184077 1.386197 -0.619977 20 1 0 -2.952434 -0.339433 -0.315606 21 6 0 -0.562432 -1.814183 1.030650 22 1 0 0.370885 -2.246897 1.359953 23 1 0 -0.703695 -0.847041 1.474809 24 1 0 -1.375336 -2.477372 1.291950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7268438 1.1716798 0.9066829 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.2934887017 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083242278 A.U. after 11 cycles Convg = 0.7709D-08 -V/T = 2.0025 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 -0.000404624 -0.000726697 0.000052544 2 1 0.000056770 0.000085275 -0.000241430 3 6 -0.000858716 0.001789274 0.000004759 4 1 0.000069720 0.000048355 -0.000031032 5 6 -0.000069061 0.000056312 0.000315759 6 1 -0.000279428 -0.000373942 0.000399831 7 1 -0.000073282 -0.000107332 -0.000059657 8 6 0.000702569 -0.002176800 0.000939419 9 1 0.000370067 0.000866613 -0.000548648 10 1 0.000007563 -0.000160009 -0.000161005 11 6 -0.000268744 -0.000261164 -0.000137206 12 6 -0.000420770 0.000606814 -0.000155964 13 1 -0.000144501 0.000079304 0.000250257 14 1 0.000104394 -0.000010280 -0.000004126 15 8 0.000725611 0.001902649 0.000389168 16 8 0.000729246 0.001763394 -0.000598883 17 6 0.000086360 -0.000525927 0.000077624 18 1 0.000015268 0.000112779 0.000104733 19 1 0.000265496 -0.000184670 -0.000014819 20 1 0.000039786 -0.000413203 -0.000099915 21 6 0.000524399 -0.001631842 0.000070633 22 1 -0.000056444 -0.000040092 -0.000169573 23 1 -0.000366414 -0.000509656 -0.001002062 24 1 -0.000755266 -0.000189155 0.000619594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176800 RMS 0.000619867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001875613 RMS 0.000380146 Search for a saddle point. Step number 61 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 49 50 51 53 54 55 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04576 0.00083 0.00149 0.00552 0.00873 Eigenvalues --- 0.01212 0.01271 0.01390 0.01720 0.01814 Eigenvalues --- 0.01957 0.02180 0.02360 0.02587 0.02985 Eigenvalues --- 0.03267 0.03801 0.04122 0.05128 0.05378 Eigenvalues --- 0.06355 0.06642 0.06797 0.07766 0.08014 Eigenvalues --- 0.08775 0.09706 0.09864 0.10342 0.10703 Eigenvalues --- 0.11203 0.12145 0.12251 0.13303 0.14010 Eigenvalues --- 0.14552 0.14753 0.15359 0.16477 0.17288 Eigenvalues --- 0.21360 0.22189 0.27254 0.28132 0.28672 Eigenvalues --- 0.29700 0.30449 0.30823 0.32341 0.33497 Eigenvalues --- 0.34066 0.34844 0.37640 0.37815 0.39447 Eigenvalues --- 0.39762 0.39998 0.40320 0.40462 0.41140 Eigenvalues --- 0.42965 0.44010 0.46258 0.49904 0.78818 Eigenvalues --- 2.35260 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.42138 -0.34447 -0.30907 -0.29451 -0.24112 D6 R17 D10 R15 D57 1 -0.22188 -0.16218 -0.15871 -0.15445 -0.14473 RFO step: Lambda0=9.978335483D-07 Lambda=-2.98048351D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03604054 RMS(Int)= 0.00104306 Iteration 2 RMS(Cart)= 0.00120863 RMS(Int)= 0.00038846 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00038846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02786 0.00004 0.00000 -0.00064 -0.00064 2.02722 R2 2.64097 -0.00019 0.00000 -0.00439 -0.00434 2.63663 R3 2.59023 0.00047 0.00000 0.00234 0.00243 2.59266 R4 2.02937 -0.00005 0.00000 0.00075 0.00075 2.03012 R5 2.58410 0.00080 0.00000 0.00458 0.00455 2.58865 R6 2.02767 -0.00014 0.00000 -0.00106 -0.00099 2.02668 R7 2.02648 -0.00001 0.00000 0.00138 0.00177 2.02824 R8 4.06161 0.00016 0.00000 -0.04697 -0.04717 4.01445 R9 4.52457 0.00027 0.00000 -0.06520 -0.06506 4.45951 R10 4.81063 0.00023 0.00000 -0.06364 -0.06340 4.74723 R11 4.52674 0.00012 0.00000 -0.01607 -0.01642 4.51032 R12 2.02443 0.00021 0.00000 -0.00052 0.00001 2.02443 R13 2.02920 0.00006 0.00000 -0.00074 -0.00054 2.02866 R14 4.28232 0.00024 0.00000 0.04767 0.04729 4.32962 R15 4.60304 0.00014 0.00000 0.05263 0.05254 4.65558 R16 6.77499 0.00013 0.00000 0.07072 0.07032 6.84530 R17 4.63012 -0.00036 0.00000 -0.01644 -0.01636 4.61376 R18 5.12939 0.00024 0.00000 0.08762 0.08746 5.21684 R19 2.60156 0.00022 0.00000 -0.00175 -0.00179 2.59977 R20 2.02833 0.00005 0.00000 0.00243 0.00255 2.03088 R21 2.67991 -0.00074 0.00000 0.00259 0.00259 2.68250 R22 2.01978 -0.00001 0.00000 0.00007 0.00029 2.02008 R23 2.62355 0.00060 0.00000 -0.00156 -0.00117 2.62238 R24 2.74036 -0.00053 0.00000 -0.00003 -0.00003 2.74034 R25 2.73586 0.00117 0.00000 -0.00310 -0.00258 2.73329 R26 2.03975 -0.00005 0.00000 0.00002 0.00002 2.03978 R27 2.04867 -0.00007 0.00000 0.00002 0.00002 2.04869 R28 2.04279 0.00026 0.00000 -0.00020 -0.00020 2.04259 R29 2.04122 0.00001 0.00000 0.00058 0.00058 2.04180 R30 2.02879 0.00021 0.00000 0.00350 0.00362 2.03241 R31 2.04310 -0.00074 0.00000 -0.00095 -0.00095 2.04215 A1 2.07088 0.00014 0.00000 0.00567 0.00549 2.07638 A2 2.08179 0.00011 0.00000 0.00525 0.00503 2.08682 A3 2.10108 -0.00023 0.00000 -0.00995 -0.00962 2.09146 A4 2.06532 0.00003 0.00000 0.00069 0.00050 2.06582 A5 2.11689 0.00018 0.00000 0.00641 0.00658 2.12348 A6 2.07677 -0.00017 0.00000 -0.00642 -0.00644 2.07033 A7 2.09354 -0.00005 0.00000 -0.00430 -0.00463 2.08891 A8 2.09979 0.00006 0.00000 0.00269 0.00292 2.10271 A9 1.79366 0.00001 0.00000 0.01081 0.01056 1.80422 A10 2.24531 -0.00001 0.00000 0.02360 0.02303 2.26834 A11 2.00860 -0.00005 0.00000 -0.00380 -0.00371 2.00489 A12 1.54833 0.00011 0.00000 -0.03013 -0.02991 1.51842 A13 1.25081 -0.00003 0.00000 0.02071 0.02064 1.27145 A14 2.10826 -0.00018 0.00000 0.00254 0.00251 2.11076 A15 2.09667 0.00021 0.00000 -0.00362 -0.00389 2.09279 A16 1.75787 -0.00019 0.00000 0.00675 0.00627 1.76414 A17 2.20735 -0.00022 0.00000 -0.00167 -0.00267 2.20468 A18 1.01562 -0.00021 0.00000 0.02905 0.02981 1.04543 A19 2.00425 0.00018 0.00000 -0.00011 0.00019 2.00444 A20 1.24851 -0.00030 0.00000 -0.04380 -0.04340 1.20511 A21 2.16388 0.00028 0.00000 -0.00011 -0.00103 2.16285 A22 1.57022 0.00003 0.00000 0.04285 0.04296 1.61318 A23 1.85183 -0.00054 0.00000 -0.01940 -0.01961 1.83222 A24 0.81939 0.00038 0.00000 -0.00208 -0.00192 0.81747 A25 1.25642 0.00029 0.00000 -0.00828 -0.00805 1.24836 A26 1.95772 -0.00004 0.00000 0.00410 0.00381 1.96153 A27 1.66702 0.00020 0.00000 0.01906 0.01911 1.68613 A28 0.74783 -0.00007 0.00000 0.00660 0.00671 0.75454 A29 2.38077 -0.00008 0.00000 0.01399 0.01335 2.39413 A30 1.41203 0.00009 0.00000 -0.02987 -0.02969 1.38234 A31 1.36989 0.00005 0.00000 0.02267 0.02269 1.39258 A32 1.79153 -0.00006 0.00000 -0.01241 -0.01245 1.77908 A33 1.24971 0.00003 0.00000 -0.00130 -0.00112 1.24859 A34 2.10433 0.00007 0.00000 0.02530 0.02524 2.12957 A35 2.05437 -0.00018 0.00000 0.00438 0.00440 2.05876 A36 2.08662 0.00054 0.00000 -0.00218 -0.00228 2.08434 A37 2.00638 -0.00054 0.00000 -0.00874 -0.00866 1.99772 A38 1.83975 0.00002 0.00000 -0.00350 -0.00370 1.83605 A39 1.79192 -0.00031 0.00000 0.00190 0.00194 1.79386 A40 0.70805 0.00009 0.00000 -0.00863 -0.00866 0.69939 A41 1.63857 -0.00012 0.00000 0.01360 0.01381 1.65238 A42 1.23665 -0.00006 0.00000 -0.01288 -0.01263 1.22402 A43 2.21925 -0.00029 0.00000 -0.00477 -0.00538 2.21387 A44 2.23573 0.00002 0.00000 -0.01355 -0.01401 2.22172 A45 1.32234 -0.00001 0.00000 0.02340 0.02328 1.34562 A46 1.52118 -0.00042 0.00000 -0.00259 -0.00209 1.51909 A47 2.07133 -0.00022 0.00000 -0.00380 -0.00384 2.06750 A48 2.16854 0.00066 0.00000 0.00199 0.00181 2.17035 A49 1.92723 -0.00035 0.00000 0.00014 0.00044 1.92767 A50 1.98157 -0.00188 0.00000 -0.00262 -0.00262 1.97895 A51 2.12317 0.00016 0.00000 -0.00704 -0.00846 2.11471 A52 1.85692 0.00014 0.00000 -0.00077 -0.00077 1.85615 A53 1.93064 0.00012 0.00000 0.00045 0.00045 1.93109 A54 1.93322 -0.00051 0.00000 -0.00006 -0.00006 1.93316 A55 1.91028 0.00010 0.00000 0.00029 0.00029 1.91057 A56 1.92204 0.00010 0.00000 -0.00177 -0.00177 1.92027 A57 1.91017 0.00006 0.00000 0.00176 0.00176 1.91192 A58 1.91383 0.00023 0.00000 0.00627 0.00663 1.92045 A59 1.93771 -0.00021 0.00000 0.00615 0.00457 1.94228 A60 1.84412 0.00057 0.00000 -0.00922 -0.00874 1.83538 A61 1.92671 0.00023 0.00000 -0.00370 -0.00298 1.92373 A62 1.90737 -0.00020 0.00000 -0.00076 -0.00078 1.90658 A63 1.93228 -0.00060 0.00000 0.00113 0.00117 1.93345 A64 1.26304 -0.00013 0.00000 -0.05837 -0.05905 1.20400 D1 -0.04465 -0.00013 0.00000 -0.00736 -0.00720 -0.05185 D2 2.85995 0.00002 0.00000 -0.00498 -0.00498 2.85497 D3 -2.92617 -0.00023 0.00000 -0.01240 -0.01190 -2.93807 D4 -0.02157 -0.00008 0.00000 -0.01002 -0.00968 -0.03125 D5 0.05679 0.00018 0.00000 0.00721 0.00692 0.06371 D6 2.75568 0.00006 0.00000 -0.00767 -0.00775 2.74793 D7 -1.83198 0.00008 0.00000 0.01649 0.01630 -1.81568 D8 -1.95580 0.00006 0.00000 0.03746 0.03812 -1.91768 D9 2.93671 0.00028 0.00000 0.01232 0.01170 2.94840 D10 -0.64759 0.00016 0.00000 -0.00256 -0.00297 -0.65056 D11 1.04793 0.00018 0.00000 0.02161 0.02108 1.06901 D12 0.92412 0.00016 0.00000 0.04257 0.04290 0.96702 D13 0.59015 -0.00057 0.00000 -0.00304 -0.00273 0.58741 D14 -2.97596 0.00004 0.00000 -0.00633 -0.00594 -2.98191 D15 -1.02523 0.00000 0.00000 0.02978 0.03002 -0.99521 D16 -0.96268 0.00010 0.00000 0.05624 0.05620 -0.90648 D17 -1.38780 -0.00091 0.00000 -0.01293 -0.01211 -1.39991 D18 -2.78995 -0.00039 0.00000 0.00031 0.00041 -2.78954 D19 -0.07288 0.00022 0.00000 -0.00297 -0.00279 -0.07567 D20 1.87785 0.00017 0.00000 0.03314 0.03317 1.91102 D21 1.94041 0.00028 0.00000 0.05960 0.05935 1.99975 D22 1.51528 -0.00073 0.00000 -0.00958 -0.00897 1.50632 D23 -0.83191 -0.00015 0.00000 -0.04513 -0.04507 -0.87698 D24 1.35079 0.00057 0.00000 -0.03521 -0.03507 1.31573 D25 0.95570 0.00002 0.00000 -0.04749 -0.04775 0.90795 D26 -1.33631 -0.00059 0.00000 -0.04900 -0.04895 -1.38526 D27 1.38086 0.00088 0.00000 0.01253 0.01300 1.39386 D28 -0.91114 0.00026 0.00000 0.01102 0.01179 -0.89935 D29 -2.24306 -0.00082 0.00000 -0.03309 -0.03334 -2.27640 D30 2.15578 -0.00036 0.00000 -0.05112 -0.05214 2.10364 D31 -0.22138 -0.00028 0.00000 -0.02609 -0.02695 -0.24834 D32 1.39566 0.00030 0.00000 0.02837 0.02784 1.42350 D33 1.25477 0.00003 0.00000 0.02523 0.02453 1.27930 D34 -0.07650 -0.00010 0.00000 0.04340 0.04337 -0.03312 D35 -0.48758 -0.00011 0.00000 0.03371 0.03407 -0.45351 D36 -0.07049 -0.00018 0.00000 0.06202 0.06142 -0.00907 D37 -1.71405 0.00000 0.00000 0.04043 0.04045 -1.67360 D38 1.97555 -0.00006 0.00000 0.04416 0.04388 2.01942 D39 -0.16837 0.00000 0.00000 0.06446 0.06487 -0.10349 D40 -0.57945 -0.00001 0.00000 0.05477 0.05557 -0.52388 D41 -0.16236 -0.00008 0.00000 0.08308 0.08292 -0.07944 D42 -1.80592 0.00010 0.00000 0.06149 0.06195 -1.74397 D43 1.88368 0.00004 0.00000 0.06522 0.06538 1.94905 D44 0.37872 -0.00013 0.00000 0.03870 0.03854 0.41726 D45 -0.03236 -0.00014 0.00000 0.02901 0.02924 -0.00312 D46 0.38472 -0.00022 0.00000 0.05733 0.05659 0.44132 D47 -1.25884 -0.00003 0.00000 0.03573 0.03562 -1.22322 D48 2.43076 -0.00010 0.00000 0.03946 0.03905 2.46981 D49 1.69942 -0.00015 0.00000 0.03164 0.03158 1.73100 D50 1.28834 -0.00016 0.00000 0.02195 0.02228 1.31062 D51 1.70543 -0.00023 0.00000 0.05026 0.04963 1.75505 D52 0.06186 -0.00005 0.00000 0.02867 0.02866 0.09052 D53 -2.53172 -0.00011 0.00000 0.03240 0.03208 -2.49964 D54 -2.00519 -0.00068 0.00000 0.01656 0.01663 -1.98855 D55 -2.41627 -0.00069 0.00000 0.00687 0.00733 -2.40893 D56 -1.99918 -0.00076 0.00000 0.03518 0.03468 -1.96450 D57 2.64044 -0.00058 0.00000 0.01359 0.01371 2.65415 D58 0.04686 -0.00064 0.00000 0.01732 0.01714 0.06399 D59 2.77671 0.00058 0.00000 -0.01338 -0.01333 2.76338 D60 2.46489 0.00081 0.00000 -0.02577 -0.02561 2.43928 D61 2.61138 0.00026 0.00000 -0.00289 -0.00295 2.60843 D62 -1.42299 0.00091 0.00000 0.00416 0.00399 -1.41900 D63 1.17034 0.00049 0.00000 -0.00654 -0.00651 1.16383 D64 1.24796 -0.00057 0.00000 -0.05251 -0.05218 1.19578 D65 1.41150 -0.00040 0.00000 -0.02848 -0.02844 1.38306 D66 1.53896 -0.00069 0.00000 -0.07028 -0.06981 1.46914 D67 -0.82638 -0.00074 0.00000 -0.05070 -0.05002 -0.87640 D68 2.82470 -0.00080 0.00000 -0.04609 -0.04561 2.77909 D69 3.05924 0.00029 0.00000 -0.00794 -0.00794 3.05130 D70 -1.15073 0.00056 0.00000 -0.00779 -0.00779 -1.15853 D71 0.97048 0.00037 0.00000 -0.00531 -0.00531 0.96517 D72 -1.62207 0.00016 0.00000 0.11205 0.11266 -1.50941 D73 0.51163 0.00047 0.00000 0.11573 0.11651 0.62814 D74 2.60745 -0.00003 0.00000 0.11486 0.11508 2.72253 D75 -0.95758 -0.00022 0.00000 -0.06393 -0.06379 -1.02137 D76 1.16862 0.00009 0.00000 -0.05436 -0.05433 1.11428 D77 -3.00016 -0.00042 0.00000 -0.05704 -0.05653 -3.05669 Item Value Threshold Converged? Maximum Force 0.001876 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.182987 0.001800 NO RMS Displacement 0.035996 0.001200 NO Predicted change in Energy=-1.837270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219958 1.466881 0.025304 2 1 0 -2.218771 1.505169 -0.364204 3 6 0 -0.431780 0.347707 -0.244750 4 1 0 -0.869637 -0.463923 -0.795785 5 6 0 -0.637639 2.611114 0.508997 6 1 0 -1.205167 3.520279 0.548055 7 1 0 0.173506 2.554850 1.209605 8 6 0 0.927224 0.367004 -0.073769 9 1 0 1.375723 0.945154 0.708689 10 1 0 1.522772 -0.453641 -0.426345 11 6 0 0.713727 3.164744 -1.033787 12 6 0 1.516398 2.119078 -1.427435 13 1 0 1.132674 3.899730 -0.371030 14 1 0 2.490264 2.033647 -0.994999 15 8 0 -0.262094 3.671213 -1.931727 16 8 0 1.496178 1.549692 -2.692786 17 6 0 0.279492 4.596062 -2.908557 18 1 0 -0.529607 4.835175 -3.581830 19 1 0 0.627180 5.502117 -2.425342 20 1 0 1.094098 4.142363 -3.455279 21 6 0 0.254517 1.131964 -3.305840 22 1 0 0.011393 0.124528 -3.000252 23 1 0 -0.549335 1.800861 -3.054617 24 1 0 0.445984 1.145073 -4.369319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072758 0.000000 3 C 1.395243 2.132445 0.000000 4 H 2.127185 2.425643 1.074291 0.000000 5 C 1.371978 2.117918 2.394478 3.348452 0.000000 6 H 2.118946 2.433163 3.360339 4.218098 1.072471 7 H 2.127907 3.049869 2.711641 3.771303 1.073301 8 C 2.414527 3.358133 1.369854 2.107239 2.797221 9 H 2.734370 3.792771 2.129098 3.048046 2.620864 10 H 3.378603 4.223736 2.120238 2.420787 3.864578 11 C 2.782723 3.435415 3.141729 3.966221 2.124354 12 C 3.165984 3.931772 2.886502 3.572679 2.937983 13 H 3.407450 4.119000 3.883340 4.819868 2.359871 14 H 3.889472 4.780398 3.455953 4.191238 3.518416 15 O 3.099443 3.313225 3.731001 4.331145 2.687373 16 O 3.843471 4.384647 3.339861 3.640101 3.991392 17 C 4.543970 4.718970 5.064612 5.602477 4.057194 18 H 4.983312 4.929030 5.593125 5.996508 4.657573 19 H 5.069587 5.321966 5.695992 6.363140 4.309061 20 H 4.962612 5.242580 5.199540 5.669835 4.589022 21 C 3.658246 3.861303 3.233626 3.179772 4.187697 22 H 3.531590 3.718676 2.799822 2.445846 4.349619 23 H 3.169731 3.180059 3.165570 3.214679 3.655633 24 H 4.710800 4.824058 4.291658 4.133989 5.207829 6 7 8 9 10 6 H 0.000000 7 H 1.808436 0.000000 8 C 3.857059 2.646093 0.000000 9 H 3.649392 2.070594 1.071284 0.000000 10 H 4.917636 3.680742 1.073520 1.807361 0.000000 11 C 2.512127 2.386758 2.965563 2.898455 3.757159 12 C 3.643191 2.991193 2.291135 2.441498 2.760635 13 H 2.540512 2.286288 3.551159 3.155057 4.371164 14 H 4.271686 3.240262 2.463627 2.308586 2.728738 15 O 2.657345 3.362139 3.972944 4.133478 4.739867 16 O 4.656558 4.241280 2.929456 3.456879 3.025030 17 C 3.912759 4.597503 5.132301 5.255028 5.762519 18 H 4.386489 5.352766 5.864589 6.096811 6.491604 19 H 4.015752 4.701600 5.655909 5.581073 6.345796 20 H 4.658357 5.012866 5.071074 5.257384 5.521001 21 C 4.763112 4.735020 3.388803 4.172343 3.523366 22 H 5.059805 4.863707 3.076011 4.036220 3.040320 23 H 4.045462 4.390284 3.622379 4.312837 4.035371 24 H 5.705127 5.760738 4.391894 5.166290 4.388895 11 12 13 14 15 11 C 0.000000 12 C 1.375739 0.000000 13 H 1.074694 2.105696 0.000000 14 H 2.106411 1.068978 2.390534 0.000000 15 O 1.419519 2.413808 2.105558 3.336848 0.000000 16 O 2.443952 1.387704 3.323457 2.026056 2.858598 17 C 2.398332 3.139922 2.766196 3.887825 1.450124 18 H 3.290706 4.025511 3.734631 4.864142 2.036962 19 H 2.721623 3.637511 2.653934 4.188944 2.094439 20 H 2.638948 2.895544 3.094018 3.528305 2.093431 21 C 3.083066 2.468834 4.128535 3.339399 2.933063 22 H 3.688248 2.952460 4.735212 3.716259 3.714231 23 H 2.745771 2.648818 3.799480 3.679046 2.200365 24 H 3.908521 3.278590 4.903671 4.044092 3.581147 16 17 18 19 20 16 O 0.000000 17 C 3.287439 0.000000 18 H 3.960884 1.079404 0.000000 19 H 4.055657 1.084121 1.766474 0.000000 20 H 2.732217 1.080893 1.769865 1.768535 0.000000 21 C 1.446393 3.486894 3.795365 4.473521 3.128854 22 H 2.080917 4.480503 4.777145 5.443178 4.185965 23 H 2.092398 2.919150 3.079838 3.934396 2.888604 24 H 2.019254 3.751116 3.897278 4.774486 3.199886 21 22 23 24 21 C 0.000000 22 H 1.080473 0.000000 23 H 1.075506 1.768464 0.000000 24 H 1.080657 1.762023 1.774587 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.658182 1.065336 0.906739 2 1 0 1.505593 1.283321 1.945974 3 6 0 2.173855 -0.179951 0.546123 4 1 0 2.447617 -0.864629 1.327386 5 6 0 1.078482 1.865583 -0.045036 6 1 0 0.527279 2.734923 0.255993 7 1 0 1.480940 1.908082 -1.039116 8 6 0 2.086687 -0.650035 -0.737592 9 1 0 2.136864 0.018200 -1.573412 10 1 0 2.357645 -1.665742 -0.955229 11 6 0 -0.554642 0.698274 -0.740144 12 6 0 -0.177812 -0.580730 -1.078972 13 1 0 -0.694725 1.409214 -1.533812 14 1 0 0.041381 -0.792649 -2.103550 15 8 0 -1.393036 0.902786 0.386934 16 8 0 -0.621073 -1.725174 -0.431290 17 6 0 -2.798157 0.678455 0.107347 18 1 0 -3.314439 0.772505 1.050597 19 1 0 -3.173520 1.422762 -0.585782 20 1 0 -2.954233 -0.309211 -0.303125 21 6 0 -0.561986 -1.840366 1.009298 22 1 0 0.406478 -2.212094 1.311484 23 1 0 -0.763035 -0.896948 1.484962 24 1 0 -1.318619 -2.568023 1.265890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7191243 1.1721620 0.9008460 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7254858565 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083283735 A.U. after 12 cycles Convg = 0.8349D-08 -V/T = 2.0025 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 0.001331909 -0.001169153 0.001189802 2 1 0.000124593 0.000135760 -0.000115599 3 6 0.000531374 0.000361275 -0.001562077 4 1 -0.000120871 0.000222123 -0.000100025 5 6 -0.000779151 0.002054045 -0.000249121 6 1 -0.000717226 0.000203843 0.000752499 7 1 -0.000724040 -0.000693039 -0.000396981 8 6 -0.000586766 -0.000251776 0.001091659 9 1 -0.000002413 0.000221289 -0.000243494 10 1 0.000520696 0.000087752 -0.000516690 11 6 -0.002446992 0.002659648 0.000801009 12 6 0.001971000 -0.001725227 0.001323664 13 1 0.000637014 -0.000932412 -0.000516371 14 1 0.000045757 -0.000123712 -0.000002016 15 8 0.001188125 0.000677001 0.000740644 16 8 -0.000861925 0.001692704 -0.000388086 17 6 -0.000228126 -0.000657357 -0.000277064 18 1 -0.000024785 0.000288485 0.000158422 19 1 0.000331027 -0.000229026 -0.000013514 20 1 0.000144279 -0.000396614 0.000037151 21 6 -0.000246179 -0.001680347 -0.001683550 22 1 0.000242225 0.000348217 0.000048742 23 1 0.000809482 -0.000962858 -0.000350578 24 1 -0.001139008 -0.000130619 0.000271577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659648 RMS 0.000889878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002004807 RMS 0.000479732 Search for a saddle point. Step number 62 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 54 55 58 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04550 0.00099 0.00221 0.00527 0.00883 Eigenvalues --- 0.01209 0.01275 0.01391 0.01726 0.01824 Eigenvalues --- 0.01955 0.02176 0.02353 0.02575 0.02982 Eigenvalues --- 0.03270 0.03818 0.04144 0.05140 0.05345 Eigenvalues --- 0.06359 0.06738 0.06838 0.07788 0.07923 Eigenvalues --- 0.08818 0.09666 0.09782 0.10328 0.10706 Eigenvalues --- 0.11206 0.12105 0.12196 0.13266 0.14002 Eigenvalues --- 0.14569 0.14785 0.15192 0.16493 0.17287 Eigenvalues --- 0.21364 0.22190 0.27443 0.27900 0.28254 Eigenvalues --- 0.29677 0.30469 0.30851 0.32265 0.33490 Eigenvalues --- 0.34009 0.34885 0.37654 0.37822 0.39448 Eigenvalues --- 0.39767 0.40000 0.40320 0.40460 0.41163 Eigenvalues --- 0.43000 0.44024 0.46281 0.49890 0.78934 Eigenvalues --- 2.35275 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.43160 -0.33269 -0.32349 -0.27548 -0.24824 D6 D10 R17 R15 D57 1 -0.22397 -0.15997 -0.15515 -0.14601 -0.14480 RFO step: Lambda0=1.064074255D-05 Lambda=-2.17100428D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00983017 RMS(Int)= 0.00009236 Iteration 2 RMS(Cart)= 0.00010410 RMS(Int)= 0.00002443 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02722 -0.00007 0.00000 0.00036 0.00036 2.02758 R2 2.63663 0.00066 0.00000 0.00163 0.00164 2.63827 R3 2.59266 0.00062 0.00000 -0.00121 -0.00119 2.59147 R4 2.03012 -0.00007 0.00000 -0.00041 -0.00041 2.02970 R5 2.58865 -0.00025 0.00000 -0.00380 -0.00382 2.58483 R6 2.02668 0.00047 0.00000 0.00232 0.00232 2.02900 R7 2.02824 -0.00059 0.00000 -0.00169 -0.00169 2.02655 R8 4.01445 -0.00044 0.00000 0.01242 0.01244 4.02689 R9 4.45951 -0.00005 0.00000 0.01288 0.01290 4.47241 R10 4.74723 0.00048 0.00000 0.02610 0.02610 4.77333 R11 4.51032 0.00015 0.00000 0.00759 0.00758 4.51790 R12 2.02443 0.00006 0.00000 0.00000 0.00002 2.02445 R13 2.02866 0.00044 0.00000 0.00160 0.00161 2.03027 R14 4.32962 -0.00029 0.00000 -0.00652 -0.00652 4.32310 R15 4.65558 -0.00019 0.00000 -0.00196 -0.00197 4.65361 R16 6.84530 0.00018 0.00000 -0.04683 -0.04685 6.79845 R17 4.61376 -0.00025 0.00000 0.00985 0.00982 4.62358 R18 5.21684 -0.00013 0.00000 -0.02317 -0.02316 5.19368 R19 2.59977 0.00200 0.00000 0.00238 0.00237 2.60214 R20 2.03088 -0.00047 0.00000 -0.00216 -0.00216 2.02872 R21 2.68250 -0.00149 0.00000 -0.00396 -0.00396 2.67854 R22 2.02008 0.00011 0.00000 -0.00058 -0.00058 2.01950 R23 2.62238 0.00138 0.00000 0.00285 0.00283 2.62522 R24 2.74034 -0.00049 0.00000 0.00018 0.00018 2.74052 R25 2.73329 0.00131 0.00000 0.00045 0.00046 2.73374 R26 2.03978 -0.00002 0.00000 -0.00006 -0.00006 2.03972 R27 2.04869 -0.00009 0.00000 0.00011 0.00011 2.04881 R28 2.04259 0.00026 0.00000 0.00008 0.00008 2.04267 R29 2.04180 -0.00037 0.00000 -0.00075 -0.00075 2.04105 R30 2.03241 -0.00063 0.00000 -0.00439 -0.00436 2.02805 R31 2.04215 -0.00047 0.00000 0.00023 0.00023 2.04237 A1 2.07638 -0.00042 0.00000 -0.00483 -0.00483 2.07155 A2 2.08682 -0.00053 0.00000 -0.00466 -0.00467 2.08215 A3 2.09146 0.00095 0.00000 0.00805 0.00804 2.09949 A4 2.06582 -0.00009 0.00000 -0.00186 -0.00185 2.06397 A5 2.12348 -0.00006 0.00000 -0.00105 -0.00109 2.12239 A6 2.07033 0.00018 0.00000 0.00393 0.00395 2.07428 A7 2.08891 0.00064 0.00000 0.00392 0.00396 2.09287 A8 2.10271 -0.00062 0.00000 -0.00336 -0.00340 2.09931 A9 1.80422 -0.00076 0.00000 -0.00850 -0.00850 1.79572 A10 2.26834 -0.00097 0.00000 -0.01097 -0.01098 2.25737 A11 2.00489 -0.00005 0.00000 0.00040 0.00039 2.00528 A12 1.51842 0.00059 0.00000 0.00859 0.00859 1.52701 A13 1.27145 0.00033 0.00000 -0.00033 -0.00035 1.27110 A14 2.11076 -0.00006 0.00000 -0.00086 -0.00083 2.10993 A15 2.09279 0.00033 0.00000 0.00458 0.00451 2.09730 A16 1.76414 -0.00041 0.00000 -0.00525 -0.00526 1.75888 A17 2.20468 -0.00037 0.00000 -0.00498 -0.00499 2.19969 A18 1.04543 -0.00050 0.00000 -0.01036 -0.01035 1.03509 A19 2.00444 -0.00008 0.00000 -0.00039 -0.00039 2.00405 A20 1.20511 -0.00001 0.00000 0.00800 0.00800 1.21311 A21 2.16285 0.00059 0.00000 0.01179 0.01178 2.17463 A22 1.61318 -0.00016 0.00000 -0.01008 -0.01007 1.60310 A23 1.83222 -0.00045 0.00000 -0.00854 -0.00848 1.82374 A24 0.81747 0.00043 0.00000 0.00602 0.00603 0.82350 A25 1.24836 0.00041 0.00000 0.00605 0.00606 1.25442 A26 1.96153 0.00003 0.00000 -0.00024 -0.00024 1.96129 A27 1.68613 0.00028 0.00000 -0.00311 -0.00310 1.68303 A28 0.75454 -0.00009 0.00000 -0.00292 -0.00292 0.75162 A29 2.39413 0.00007 0.00000 -0.00245 -0.00246 2.39166 A30 1.38234 0.00047 0.00000 0.00277 0.00278 1.38512 A31 1.39258 0.00022 0.00000 0.00036 0.00036 1.39294 A32 1.77908 0.00007 0.00000 -0.00195 -0.00195 1.77713 A33 1.24859 0.00022 0.00000 0.00203 0.00202 1.25062 A34 2.12957 0.00012 0.00000 -0.00336 -0.00337 2.12620 A35 2.05876 -0.00063 0.00000 -0.00617 -0.00618 2.05258 A36 2.08434 -0.00007 0.00000 0.00156 0.00156 2.08590 A37 1.99772 0.00040 0.00000 0.00613 0.00614 2.00386 A38 1.83605 0.00023 0.00000 0.00295 0.00293 1.83897 A39 1.79386 -0.00013 0.00000 -0.00141 -0.00139 1.79247 A40 0.69939 0.00010 0.00000 0.00233 0.00231 0.70170 A41 1.65238 0.00015 0.00000 0.00356 0.00355 1.65593 A42 1.22402 0.00002 0.00000 0.00278 0.00278 1.22680 A43 2.21387 -0.00004 0.00000 -0.00137 -0.00135 2.21252 A44 2.22172 0.00035 0.00000 0.00616 0.00612 2.22784 A45 1.34562 -0.00009 0.00000 0.00098 0.00095 1.34658 A46 1.51909 -0.00010 0.00000 -0.00315 -0.00309 1.51599 A47 2.06750 -0.00006 0.00000 0.00147 0.00150 2.06899 A48 2.17035 -0.00018 0.00000 -0.00492 -0.00495 2.16540 A49 1.92767 0.00018 0.00000 0.00208 0.00209 1.92976 A50 1.97895 -0.00152 0.00000 0.00026 0.00026 1.97922 A51 2.11471 0.00083 0.00000 0.00667 0.00658 2.12129 A52 1.85615 0.00030 0.00000 0.00087 0.00087 1.85702 A53 1.93109 0.00004 0.00000 -0.00038 -0.00038 1.93071 A54 1.93316 -0.00059 0.00000 -0.00081 -0.00082 1.93234 A55 1.91057 0.00004 0.00000 -0.00032 -0.00032 1.91025 A56 1.92027 0.00026 0.00000 0.00225 0.00225 1.92252 A57 1.91192 -0.00004 0.00000 -0.00150 -0.00150 1.91043 A58 1.92045 -0.00023 0.00000 -0.00399 -0.00398 1.91647 A59 1.94228 -0.00079 0.00000 -0.00537 -0.00542 1.93685 A60 1.83538 0.00145 0.00000 0.00760 0.00761 1.84300 A61 1.92373 0.00024 0.00000 -0.00014 -0.00012 1.92360 A62 1.90658 -0.00010 0.00000 0.00045 0.00045 1.90703 A63 1.93345 -0.00052 0.00000 0.00177 0.00176 1.93521 A64 1.20400 0.00072 0.00000 0.02247 0.02249 1.22649 D1 -0.05185 -0.00024 0.00000 0.00110 0.00114 -0.05071 D2 2.85497 -0.00005 0.00000 0.00665 0.00668 2.86165 D3 -2.93807 -0.00015 0.00000 0.00815 0.00819 -2.92988 D4 -0.03125 0.00004 0.00000 0.01370 0.01374 -0.01751 D5 0.06371 0.00025 0.00000 0.00427 0.00428 0.06799 D6 2.74793 0.00017 0.00000 0.00677 0.00676 2.75469 D7 -1.81568 0.00003 0.00000 -0.00152 -0.00150 -1.81718 D8 -1.91768 -0.00051 0.00000 -0.00351 -0.00347 -1.92114 D9 2.94840 0.00017 0.00000 -0.00283 -0.00283 2.94557 D10 -0.65056 0.00009 0.00000 -0.00034 -0.00035 -0.65091 D11 1.06901 -0.00004 0.00000 -0.00863 -0.00861 1.06040 D12 0.96702 -0.00058 0.00000 -0.01062 -0.01058 0.95644 D13 0.58741 -0.00040 0.00000 -0.00638 -0.00636 0.58105 D14 -2.98191 0.00011 0.00000 0.00254 0.00257 -2.97933 D15 -0.99521 -0.00012 0.00000 -0.01287 -0.01284 -1.00805 D16 -0.90648 -0.00015 0.00000 -0.01392 -0.01390 -0.92038 D17 -1.39991 -0.00094 0.00000 -0.01698 -0.01703 -1.41694 D18 -2.78954 -0.00024 0.00000 -0.00157 -0.00154 -2.79108 D19 -0.07567 0.00027 0.00000 0.00735 0.00739 -0.06828 D20 1.91102 0.00003 0.00000 -0.00806 -0.00802 1.90300 D21 1.99975 0.00001 0.00000 -0.00911 -0.00908 1.99067 D22 1.50632 -0.00078 0.00000 -0.01216 -0.01221 1.49411 D23 -0.87698 0.00054 0.00000 -0.00049 -0.00049 -0.87747 D24 1.31573 0.00064 0.00000 -0.00060 -0.00060 1.31513 D25 0.90795 0.00006 0.00000 -0.00093 -0.00095 0.90700 D26 -1.38526 0.00021 0.00000 0.00401 0.00403 -1.38123 D27 1.39386 0.00069 0.00000 -0.00202 -0.00199 1.39187 D28 -0.89935 0.00085 0.00000 0.00292 0.00299 -0.89636 D29 -2.27640 -0.00057 0.00000 -0.01438 -0.01447 -2.29087 D30 2.10364 -0.00001 0.00000 -0.00350 -0.00346 2.10018 D31 -0.24834 0.00004 0.00000 -0.00482 -0.00481 -0.25314 D32 1.42350 0.00042 0.00000 -0.01127 -0.01127 1.41224 D33 1.27930 0.00014 0.00000 -0.01116 -0.01119 1.26812 D34 -0.03312 0.00005 0.00000 0.00577 0.00577 -0.02735 D35 -0.45351 0.00003 0.00000 0.00601 0.00601 -0.44749 D36 -0.00907 -0.00004 0.00000 0.00742 0.00742 -0.00165 D37 -1.67360 -0.00008 0.00000 0.00105 0.00105 -1.67255 D38 2.01942 -0.00003 0.00000 0.00325 0.00325 2.02267 D39 -0.10349 0.00006 0.00000 0.00941 0.00939 -0.09410 D40 -0.52388 0.00004 0.00000 0.00965 0.00964 -0.51424 D41 -0.07944 -0.00002 0.00000 0.01106 0.01104 -0.06840 D42 -1.74397 -0.00007 0.00000 0.00469 0.00468 -1.73930 D43 1.94905 -0.00002 0.00000 0.00689 0.00687 1.95592 D44 0.41726 -0.00012 0.00000 0.00342 0.00343 0.42069 D45 -0.00312 -0.00014 0.00000 0.00366 0.00367 0.00055 D46 0.44132 -0.00020 0.00000 0.00507 0.00507 0.44639 D47 -1.22322 -0.00025 0.00000 -0.00130 -0.00129 -1.22451 D48 2.46981 -0.00020 0.00000 0.00090 0.00090 2.47071 D49 1.73100 0.00012 0.00000 0.00428 0.00428 1.73528 D50 1.31062 0.00009 0.00000 0.00452 0.00452 1.31514 D51 1.75505 0.00003 0.00000 0.00593 0.00592 1.76098 D52 0.09052 -0.00002 0.00000 -0.00044 -0.00044 0.09008 D53 -2.49964 0.00004 0.00000 0.00176 0.00175 -2.49789 D54 -1.98855 -0.00030 0.00000 0.00903 0.00903 -1.97952 D55 -2.40893 -0.00032 0.00000 0.00927 0.00928 -2.39966 D56 -1.96450 -0.00039 0.00000 0.01068 0.01068 -1.95382 D57 2.65415 -0.00043 0.00000 0.00431 0.00431 2.65847 D58 0.06399 -0.00038 0.00000 0.00652 0.00651 0.07050 D59 2.76338 0.00069 0.00000 -0.00173 -0.00174 2.76165 D60 2.43928 0.00070 0.00000 -0.00141 -0.00139 2.43789 D61 2.60843 0.00073 0.00000 0.00198 0.00196 2.61039 D62 -1.41900 0.00090 0.00000 -0.00354 -0.00355 -1.42255 D63 1.16383 0.00018 0.00000 -0.00277 -0.00276 1.16107 D64 1.19578 -0.00063 0.00000 -0.00273 -0.00270 1.19308 D65 1.38306 -0.00076 0.00000 -0.00501 -0.00499 1.37807 D66 1.46914 -0.00045 0.00000 0.00016 0.00020 1.46935 D67 -0.87640 -0.00072 0.00000 -0.00237 -0.00232 -0.87873 D68 2.77909 -0.00061 0.00000 -0.00037 -0.00033 2.77875 D69 3.05130 0.00044 0.00000 0.01598 0.01598 3.06728 D70 -1.15853 0.00069 0.00000 0.01591 0.01590 -1.14262 D71 0.96517 0.00027 0.00000 0.01320 0.01320 0.97837 D72 -1.50941 0.00028 0.00000 -0.02123 -0.02122 -1.53063 D73 0.62814 -0.00011 0.00000 -0.02782 -0.02776 0.60038 D74 2.72253 -0.00029 0.00000 -0.02397 -0.02396 2.69857 D75 -1.02137 0.00053 0.00000 0.01240 0.01238 -1.00900 D76 1.11428 -0.00014 0.00000 0.00356 0.00357 1.11785 D77 -3.05669 -0.00044 0.00000 0.00519 0.00521 -3.05148 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.037610 0.001800 NO RMS Displacement 0.009814 0.001200 NO Predicted change in Energy=-1.045959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217094 1.473069 0.027812 2 1 0 -2.214947 1.513297 -0.364477 3 6 0 -0.430972 0.354100 -0.253345 4 1 0 -0.871633 -0.449018 -0.814104 5 6 0 -0.641344 2.617897 0.516154 6 1 0 -1.211087 3.526884 0.560514 7 1 0 0.170590 2.559515 1.214300 8 6 0 0.924914 0.367117 -0.073411 9 1 0 1.369418 0.937845 0.716749 10 1 0 1.525266 -0.447524 -0.434259 11 6 0 0.715045 3.165984 -1.033266 12 6 0 1.518545 2.117345 -1.421671 13 1 0 1.138546 3.899281 -0.373394 14 1 0 2.491753 2.032045 -0.988486 15 8 0 -0.262030 3.666345 -1.929953 16 8 0 1.496687 1.547992 -2.688655 17 6 0 0.275380 4.589406 -2.910919 18 1 0 -0.539160 4.837436 -3.574281 19 1 0 0.636071 5.491246 -2.429216 20 1 0 1.081411 4.130721 -3.466208 21 6 0 0.258771 1.128159 -3.308376 22 1 0 0.031095 0.112549 -3.019822 23 1 0 -0.548155 1.780959 -3.035462 24 1 0 0.440072 1.164191 -4.373228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072949 0.000000 3 C 1.396112 2.130412 0.000000 4 H 2.126637 2.420193 1.074072 0.000000 5 C 1.371349 2.114681 2.400242 3.350908 0.000000 6 H 2.121783 2.432669 3.367121 4.220498 1.073700 7 H 2.124567 3.045963 2.716563 3.775171 1.072405 8 C 2.412794 3.355171 1.367835 2.107672 2.804775 9 H 2.729679 3.787858 2.126793 3.047820 2.627923 10 H 3.379753 4.223610 2.121839 2.426810 3.872246 11 C 2.779390 3.429796 3.135016 3.953962 2.130937 12 C 3.162249 3.927021 2.876567 3.559257 2.944629 13 H 3.405366 4.115691 3.878932 4.810691 2.366696 14 H 3.885983 4.776140 3.449385 4.183115 3.524694 15 O 3.091190 3.301548 3.716252 4.307314 2.688227 16 O 3.840497 4.379410 3.327459 3.620902 3.998334 17 C 4.535987 4.706223 5.049698 5.576557 4.058579 18 H 4.975303 4.915384 5.580379 5.972915 4.654939 19 H 5.061320 5.311829 5.680076 6.337862 4.308495 20 H 4.955242 5.228539 5.183885 5.641104 4.595186 21 C 3.664327 3.864473 3.226163 3.160173 4.201971 22 H 3.563295 3.749354 2.815182 2.448565 4.385439 23 H 3.150543 3.159746 3.128871 3.164154 3.650086 24 H 4.712829 4.820900 4.288170 4.121938 5.214286 6 7 8 9 10 6 H 0.000000 7 H 1.808942 0.000000 8 C 3.866328 2.652133 0.000000 9 H 3.658762 2.077151 1.071293 0.000000 10 H 4.926776 3.687163 1.074371 1.807860 0.000000 11 C 2.525938 2.390771 2.966315 2.907810 3.751361 12 C 3.656056 2.993466 2.287685 2.446692 2.748378 13 H 2.555707 2.291873 3.551312 3.164146 4.364398 14 H 4.283103 3.243191 2.462587 2.316190 2.718368 15 O 2.668817 3.361333 3.967429 4.136590 4.728155 16 O 4.669598 4.244380 2.925900 3.461973 3.010847 17 C 3.922930 4.598789 5.128457 5.262204 5.750367 18 H 4.389255 5.350063 5.863733 6.104296 6.484782 19 H 4.026064 4.699673 5.647118 5.582863 6.327678 20 H 4.672756 5.020501 5.069544 5.270155 5.509088 21 C 4.783583 4.744591 3.389385 4.179879 3.513877 22 H 5.100932 4.892330 3.089508 4.053911 3.038316 23 H 4.052008 4.379865 3.597586 4.297326 4.003931 24 H 5.714057 5.765415 4.399866 5.179072 4.392123 11 12 13 14 15 11 C 0.000000 12 C 1.376995 0.000000 13 H 1.073550 2.102042 0.000000 14 H 2.108202 1.068672 2.386646 0.000000 15 O 1.417422 2.414167 2.106835 3.337757 0.000000 16 O 2.443189 1.389204 3.319226 2.028555 2.855895 17 C 2.396876 3.142356 2.767736 3.892063 1.450222 18 H 3.289915 4.033209 3.733700 4.872678 2.037662 19 H 2.713256 3.630029 2.648252 4.181546 2.094304 20 H 2.642754 2.902568 3.101987 3.540143 2.092978 21 C 3.088210 2.474909 4.131252 3.344414 2.934906 22 H 3.706435 2.964086 4.750724 3.723658 3.728700 23 H 2.742764 2.643620 3.797217 3.673444 2.204245 24 H 3.903604 3.283793 4.895636 4.052042 3.566975 16 17 18 19 20 16 O 0.000000 17 C 3.284994 0.000000 18 H 3.968558 1.079372 0.000000 19 H 4.044406 1.084182 1.766298 0.000000 20 H 2.729017 1.080937 1.771265 1.767684 0.000000 21 C 1.446634 3.484032 3.803438 4.466744 3.117215 22 H 2.078011 4.484839 4.791365 5.444740 4.177096 23 H 2.087086 2.929350 3.103621 3.941592 2.891783 24 H 2.025222 3.727944 3.884578 4.747736 3.167697 21 22 23 24 21 C 0.000000 22 H 1.080076 0.000000 23 H 1.073200 1.766173 0.000000 24 H 1.080777 1.762078 1.773869 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.656894 1.062772 0.905720 2 1 0 1.499877 1.279960 1.944658 3 6 0 2.161161 -0.190009 0.551622 4 1 0 2.418670 -0.875196 1.337649 5 6 0 1.085474 1.871721 -0.042794 6 1 0 0.541016 2.747028 0.257598 7 1 0 1.489559 1.909983 -1.035418 8 6 0 2.085536 -0.656446 -0.732001 9 1 0 2.150784 0.013545 -1.565382 10 1 0 2.342491 -1.676199 -0.951892 11 6 0 -0.551976 0.700924 -0.741997 12 6 0 -0.173705 -0.578413 -1.083058 13 1 0 -0.689420 1.407932 -1.538087 14 1 0 0.046996 -0.789792 -2.107104 15 8 0 -1.386151 0.905229 0.385609 16 8 0 -0.623240 -1.721806 -0.434629 17 6 0 -2.792550 0.684335 0.109218 18 1 0 -3.309038 0.794142 1.050614 19 1 0 -3.163748 1.421050 -0.594282 20 1 0 -2.952616 -0.307383 -0.289903 21 6 0 -0.570638 -1.845042 1.005786 22 1 0 0.388052 -2.243022 1.304265 23 1 0 -0.742251 -0.897188 1.478946 24 1 0 -1.346419 -2.551286 1.265518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7146851 1.1758832 0.9018613 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.8222226638 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083397230 A.U. after 11 cycles Convg = 0.8668D-08 -V/T = 2.0025 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 -0.000528804 -0.000857516 -0.000078422 2 1 0.000032436 0.000049935 -0.000111646 3 6 -0.000711137 0.000777268 -0.000097440 4 1 0.000042983 0.000135748 -0.000178633 5 6 -0.000364118 0.000955375 0.000156504 6 1 -0.000281264 -0.000776527 0.000326672 7 1 0.000035522 -0.000280801 0.000005807 8 6 0.001124927 -0.000593744 0.000459011 9 1 0.000097403 0.000450576 -0.000307155 10 1 -0.000172514 0.000337791 -0.000161612 11 6 0.000171103 0.000325689 0.000871889 12 6 -0.000767725 -0.000087780 -0.000264095 13 1 0.000134051 0.000143247 0.000160903 14 1 0.000238207 -0.000195481 -0.000072112 15 8 0.000701201 0.001242308 0.000160163 16 8 0.000789207 0.001404550 -0.000766548 17 6 0.000096063 -0.000562211 -0.000114844 18 1 0.000021817 0.000097610 0.000101381 19 1 0.000217456 -0.000183105 -0.000008605 20 1 -0.000001544 -0.000384775 -0.000060128 21 6 0.000670693 -0.002029943 0.000250052 22 1 -0.000102272 -0.000126858 -0.000206896 23 1 -0.000895826 0.000007829 -0.000651862 24 1 -0.000547866 0.000150816 0.000587620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029943 RMS 0.000535065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001494692 RMS 0.000322298 Search for a saddle point. Step number 63 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 49 50 54 55 56 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04553 -0.00090 0.00155 0.00531 0.00807 Eigenvalues --- 0.01193 0.01242 0.01402 0.01736 0.01814 Eigenvalues --- 0.01967 0.02151 0.02341 0.02573 0.02978 Eigenvalues --- 0.03275 0.03788 0.04164 0.05147 0.05298 Eigenvalues --- 0.06359 0.06709 0.06830 0.07797 0.08175 Eigenvalues --- 0.08824 0.09662 0.09801 0.10301 0.10706 Eigenvalues --- 0.11201 0.12066 0.12276 0.13429 0.14004 Eigenvalues --- 0.14597 0.14790 0.15231 0.16491 0.17328 Eigenvalues --- 0.21370 0.22189 0.27428 0.27913 0.28452 Eigenvalues --- 0.29720 0.30466 0.30882 0.32263 0.33494 Eigenvalues --- 0.34139 0.34862 0.37652 0.37823 0.39451 Eigenvalues --- 0.39770 0.39995 0.40319 0.40463 0.41159 Eigenvalues --- 0.42972 0.44039 0.46297 0.49923 0.78611 Eigenvalues --- 2.35265 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.43432 -0.33046 -0.32663 -0.27708 -0.25098 D6 D10 R17 R15 D57 1 -0.22442 -0.16187 -0.15014 -0.14214 -0.14071 RFO step: Lambda0=3.274310157D-07 Lambda=-1.13237556D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.03260995 RMS(Int)= 0.00345694 Iteration 2 RMS(Cart)= 0.00415116 RMS(Int)= 0.00038273 Iteration 3 RMS(Cart)= 0.00001259 RMS(Int)= 0.00038261 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02758 0.00001 0.00000 -0.00023 -0.00023 2.02734 R2 2.63827 -0.00004 0.00000 -0.00221 -0.00196 2.63631 R3 2.59147 0.00080 0.00000 0.00264 0.00281 2.59428 R4 2.02970 -0.00003 0.00000 -0.00034 -0.00034 2.02936 R5 2.58483 0.00081 0.00000 0.00422 0.00431 2.58915 R6 2.02900 -0.00052 0.00000 -0.00660 -0.00647 2.02253 R7 2.02655 0.00014 0.00000 0.00095 0.00097 2.02752 R8 4.02689 0.00014 0.00000 0.04201 0.04207 4.06896 R9 4.47241 0.00028 0.00000 0.02629 0.02627 4.49868 R10 4.77333 0.00030 0.00000 0.06306 0.06292 4.83625 R11 4.51790 0.00010 0.00000 0.01801 0.01790 4.53580 R12 2.02445 0.00007 0.00000 -0.00044 -0.00058 2.02387 R13 2.03027 -0.00014 0.00000 -0.00140 -0.00158 2.02869 R14 4.32310 -0.00008 0.00000 -0.04571 -0.04496 4.27814 R15 4.65361 -0.00005 0.00000 -0.02348 -0.02321 4.63040 R16 6.79845 -0.00001 0.00000 -0.24395 -0.24472 6.55374 R17 4.62358 -0.00030 0.00000 -0.00762 -0.00775 4.61583 R18 5.19368 -0.00020 0.00000 -0.07167 -0.07107 5.12261 R19 2.60214 0.00010 0.00000 -0.00030 -0.00056 2.60158 R20 2.02872 0.00016 0.00000 0.00273 0.00278 2.03149 R21 2.67854 -0.00069 0.00000 0.00078 0.00078 2.67932 R22 2.01950 0.00014 0.00000 0.00393 0.00372 2.02322 R23 2.62522 0.00068 0.00000 0.00539 0.00506 2.63027 R24 2.74052 -0.00048 0.00000 -0.00033 -0.00033 2.74020 R25 2.73374 0.00114 0.00000 0.00395 0.00348 2.73723 R26 2.03972 -0.00006 0.00000 -0.00025 -0.00025 2.03946 R27 2.04881 -0.00008 0.00000 -0.00006 -0.00006 2.04874 R28 2.04267 0.00019 0.00000 -0.00059 -0.00059 2.04209 R29 2.04105 0.00009 0.00000 0.00116 0.00116 2.04221 R30 2.02805 0.00075 0.00000 0.01138 0.01198 2.04004 R31 2.04237 -0.00067 0.00000 -0.00061 -0.00061 2.04177 A1 2.07155 0.00011 0.00000 0.00420 0.00425 2.07580 A2 2.08215 0.00008 0.00000 0.00124 0.00133 2.08348 A3 2.09949 -0.00018 0.00000 -0.00562 -0.00574 2.09375 A4 2.06397 -0.00001 0.00000 0.00232 0.00245 2.06642 A5 2.12239 0.00010 0.00000 -0.00117 -0.00137 2.12101 A6 2.07428 -0.00007 0.00000 -0.00290 -0.00285 2.07143 A7 2.09287 -0.00005 0.00000 -0.00292 -0.00255 2.09033 A8 2.09931 -0.00005 0.00000 -0.00025 -0.00042 2.09889 A9 1.79572 -0.00008 0.00000 -0.00844 -0.00828 1.78744 A10 2.25737 -0.00007 0.00000 -0.00714 -0.00734 2.25003 A11 2.00528 0.00004 0.00000 0.00462 0.00437 2.00966 A12 1.52701 0.00023 0.00000 0.00166 0.00162 1.52863 A13 1.27110 -0.00002 0.00000 0.00529 0.00541 1.27651 A14 2.10993 -0.00008 0.00000 -0.00214 -0.00198 2.10795 A15 2.09730 0.00002 0.00000 -0.00984 -0.00986 2.08745 A16 1.75888 -0.00010 0.00000 0.01307 0.01324 1.77212 A17 2.19969 -0.00007 0.00000 0.01513 0.01516 2.21485 A18 1.03509 -0.00033 0.00000 -0.01511 -0.01503 1.02006 A19 2.00405 0.00016 0.00000 0.00715 0.00695 2.01100 A20 1.21311 -0.00011 0.00000 0.00827 0.00795 1.22107 A21 2.17463 0.00031 0.00000 0.04833 0.04870 2.22333 A22 1.60310 -0.00003 0.00000 -0.00674 -0.00661 1.59650 A23 1.82374 -0.00032 0.00000 -0.03029 -0.03086 1.79288 A24 0.82350 0.00042 0.00000 0.03611 0.03660 0.86010 A25 1.25442 0.00042 0.00000 0.04008 0.04042 1.29484 A26 1.96129 0.00010 0.00000 -0.00722 -0.00743 1.95385 A27 1.68303 0.00025 0.00000 0.01099 0.01120 1.69423 A28 0.75162 -0.00010 0.00000 -0.00750 -0.00751 0.74412 A29 2.39166 -0.00006 0.00000 -0.01411 -0.01447 2.37719 A30 1.38512 0.00009 0.00000 -0.01705 -0.01696 1.36816 A31 1.39294 0.00033 0.00000 0.02563 0.02577 1.41871 A32 1.77713 0.00006 0.00000 -0.01920 -0.01926 1.75787 A33 1.25062 0.00006 0.00000 0.00883 0.00899 1.25961 A34 2.12620 0.00027 0.00000 0.01430 0.01421 2.14042 A35 2.05258 -0.00001 0.00000 0.00976 0.00983 2.06242 A36 2.08590 -0.00012 0.00000 -0.00306 -0.00300 2.08291 A37 2.00386 -0.00009 0.00000 -0.00540 -0.00547 1.99839 A38 1.83897 0.00002 0.00000 0.00482 0.00452 1.84350 A39 1.79247 -0.00023 0.00000 -0.01154 -0.01098 1.78150 A40 0.70170 0.00006 0.00000 0.00939 0.00917 0.71087 A41 1.65593 -0.00010 0.00000 0.01204 0.01211 1.66804 A42 1.22680 -0.00001 0.00000 0.00095 0.00082 1.22762 A43 2.21252 -0.00022 0.00000 -0.01327 -0.01294 2.19958 A44 2.22784 0.00001 0.00000 0.01113 0.01053 2.23837 A45 1.34658 0.00000 0.00000 0.01556 0.01548 1.36205 A46 1.51599 -0.00030 0.00000 -0.02389 -0.02329 1.49270 A47 2.06899 -0.00013 0.00000 0.00028 0.00071 2.06970 A48 2.16540 0.00048 0.00000 0.00063 0.00024 2.16564 A49 1.92976 -0.00029 0.00000 -0.00159 -0.00164 1.92811 A50 1.97922 -0.00149 0.00000 -0.00005 -0.00005 1.97917 A51 2.12129 -0.00011 0.00000 -0.01129 -0.01243 2.10886 A52 1.85702 0.00014 0.00000 -0.00062 -0.00062 1.85640 A53 1.93071 0.00009 0.00000 0.00005 0.00005 1.93076 A54 1.93234 -0.00051 0.00000 0.00076 0.00076 1.93310 A55 1.91025 0.00010 0.00000 0.00066 0.00066 1.91091 A56 1.92252 0.00010 0.00000 -0.00008 -0.00008 1.92244 A57 1.91043 0.00009 0.00000 -0.00075 -0.00075 1.90967 A58 1.91647 0.00026 0.00000 0.00079 -0.00047 1.91599 A59 1.93685 0.00003 0.00000 0.01131 0.01242 1.94928 A60 1.84300 0.00026 0.00000 -0.00502 -0.00432 1.83867 A61 1.92360 0.00016 0.00000 -0.00251 -0.00270 1.92091 A62 1.90703 -0.00006 0.00000 0.00039 0.00039 1.90742 A63 1.93521 -0.00063 0.00000 -0.00509 -0.00547 1.92974 A64 1.22649 -0.00021 0.00000 0.05933 0.05886 1.28535 D1 -0.05071 -0.00006 0.00000 0.01847 0.01838 -0.03233 D2 2.86165 -0.00001 0.00000 0.00938 0.00931 2.87096 D3 -2.92988 -0.00010 0.00000 0.01906 0.01885 -2.91102 D4 -0.01751 -0.00005 0.00000 0.00996 0.00978 -0.00773 D5 0.06799 0.00020 0.00000 0.00458 0.00467 0.07266 D6 2.75469 0.00007 0.00000 0.00938 0.00932 2.76401 D7 -1.81718 -0.00006 0.00000 -0.00922 -0.00923 -1.82641 D8 -1.92114 -0.00004 0.00000 0.01234 0.01219 -1.90896 D9 2.94557 0.00025 0.00000 0.00443 0.00462 2.95019 D10 -0.65091 0.00011 0.00000 0.00922 0.00927 -0.64164 D11 1.06040 -0.00001 0.00000 -0.00937 -0.00929 1.05112 D12 0.95644 0.00000 0.00000 0.01219 0.01213 0.96857 D13 0.58105 -0.00028 0.00000 0.01454 0.01444 0.59549 D14 -2.97933 0.00006 0.00000 0.00277 0.00279 -2.97654 D15 -1.00805 -0.00004 0.00000 -0.01399 -0.01386 -1.02191 D16 -0.92038 -0.00004 0.00000 -0.00348 -0.00338 -0.92375 D17 -1.41694 -0.00056 0.00000 -0.03966 -0.04043 -1.45737 D18 -2.79108 -0.00022 0.00000 0.00606 0.00602 -2.78506 D19 -0.06828 0.00012 0.00000 -0.00571 -0.00563 -0.07391 D20 1.90300 0.00002 0.00000 -0.02247 -0.02228 1.88072 D21 1.99067 0.00002 0.00000 -0.01196 -0.01180 1.97887 D22 1.49411 -0.00050 0.00000 -0.04814 -0.04885 1.44525 D23 -0.87747 0.00002 0.00000 -0.02914 -0.02914 -0.90660 D24 1.31513 0.00006 0.00000 -0.02938 -0.02932 1.28581 D25 0.90700 0.00014 0.00000 -0.01982 -0.01989 0.88711 D26 -1.38123 -0.00030 0.00000 -0.01667 -0.01644 -1.39767 D27 1.39187 0.00047 0.00000 -0.01097 -0.01061 1.38126 D28 -0.89636 0.00002 0.00000 -0.00782 -0.00717 -0.90353 D29 -2.29087 -0.00047 0.00000 -0.07262 -0.07273 -2.36361 D30 2.10018 -0.00007 0.00000 -0.04274 -0.04191 2.05828 D31 -0.25314 -0.00027 0.00000 -0.06773 -0.06662 -0.31976 D32 1.41224 0.00006 0.00000 -0.05798 -0.05746 1.35477 D33 1.26812 -0.00008 0.00000 -0.05372 -0.05365 1.21446 D34 -0.02735 -0.00015 0.00000 0.02950 0.02949 0.00214 D35 -0.44749 -0.00015 0.00000 0.02409 0.02412 -0.42337 D36 -0.00165 -0.00021 0.00000 0.04553 0.04594 0.04429 D37 -1.67255 -0.00010 0.00000 0.01644 0.01666 -1.65589 D38 2.02267 -0.00013 0.00000 0.01838 0.01864 2.04131 D39 -0.09410 -0.00012 0.00000 0.04991 0.04949 -0.04461 D40 -0.51424 -0.00012 0.00000 0.04450 0.04412 -0.47012 D41 -0.06840 -0.00018 0.00000 0.06595 0.06594 -0.00246 D42 -1.73930 -0.00007 0.00000 0.03685 0.03665 -1.70265 D43 1.95592 -0.00010 0.00000 0.03880 0.03863 1.99455 D44 0.42069 -0.00013 0.00000 0.02033 0.02021 0.44090 D45 0.00055 -0.00013 0.00000 0.01492 0.01484 0.01539 D46 0.44639 -0.00019 0.00000 0.03636 0.03666 0.48305 D47 -1.22451 -0.00008 0.00000 0.00726 0.00737 -1.21714 D48 2.47071 -0.00011 0.00000 0.00921 0.00935 2.48006 D49 1.73528 -0.00004 0.00000 0.02176 0.02154 1.75681 D50 1.31514 -0.00003 0.00000 0.01635 0.01616 1.33130 D51 1.76098 -0.00009 0.00000 0.03780 0.03798 1.79896 D52 0.09008 0.00001 0.00000 0.00870 0.00870 0.09877 D53 -2.49789 -0.00002 0.00000 0.01065 0.01068 -2.48721 D54 -1.97952 -0.00048 0.00000 0.02252 0.02237 -1.95715 D55 -2.39966 -0.00047 0.00000 0.01711 0.01700 -2.38266 D56 -1.95382 -0.00053 0.00000 0.03856 0.03882 -1.91500 D57 2.65847 -0.00043 0.00000 0.00946 0.00953 2.66800 D58 0.07050 -0.00046 0.00000 0.01141 0.01151 0.08201 D59 2.76165 0.00060 0.00000 -0.00036 -0.00037 2.76127 D60 2.43789 0.00075 0.00000 -0.00136 -0.00132 2.43656 D61 2.61039 0.00057 0.00000 0.01615 0.01624 2.62662 D62 -1.42255 0.00085 0.00000 -0.00278 -0.00289 -1.42544 D63 1.16107 0.00045 0.00000 0.00269 0.00269 1.16376 D64 1.19308 -0.00051 0.00000 -0.02610 -0.02600 1.16708 D65 1.37807 -0.00042 0.00000 -0.01812 -0.01792 1.36015 D66 1.46935 -0.00060 0.00000 -0.02878 -0.02885 1.44050 D67 -0.87873 -0.00063 0.00000 -0.02273 -0.02251 -0.90124 D68 2.77875 -0.00068 0.00000 -0.02136 -0.02127 2.75749 D69 3.06728 0.00026 0.00000 0.04071 0.04071 3.10799 D70 -1.14262 0.00051 0.00000 0.04116 0.04116 -1.10146 D71 0.97837 0.00034 0.00000 0.04075 0.04075 1.01913 D72 -1.53063 0.00000 0.00000 -0.08726 -0.08668 -1.61731 D73 0.60038 0.00039 0.00000 -0.08235 -0.08208 0.51830 D74 2.69857 -0.00020 0.00000 -0.08534 -0.08452 2.61405 D75 -1.00900 -0.00022 0.00000 0.01636 0.01861 -0.99039 D76 1.11785 0.00023 0.00000 0.02325 0.02456 1.14241 D77 -3.05148 -0.00016 0.00000 0.01871 0.01968 -3.03180 Item Value Threshold Converged? Maximum Force 0.001495 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.161175 0.001800 NO RMS Displacement 0.033815 0.001200 NO Predicted change in Energy=-2.935195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230741 1.484457 0.038310 2 1 0 -2.233975 1.534438 -0.338485 3 6 0 -0.446938 0.373509 -0.274226 4 1 0 -0.885734 -0.412786 -0.859413 5 6 0 -0.643039 2.618607 0.541287 6 1 0 -1.210402 3.523133 0.614943 7 1 0 0.184807 2.543202 1.219624 8 6 0 0.912024 0.383679 -0.100047 9 1 0 1.356664 0.925084 0.710008 10 1 0 1.502602 -0.423908 -0.489276 11 6 0 0.714816 3.174171 -1.034734 12 6 0 1.523399 2.125331 -1.410805 13 1 0 1.124524 3.920981 -0.378926 14 1 0 2.494037 2.042008 -0.966743 15 8 0 -0.260338 3.659732 -1.942236 16 8 0 1.517296 1.551516 -2.678885 17 6 0 0.276880 4.577251 -2.928236 18 1 0 -0.545432 4.845768 -3.573571 19 1 0 0.666124 5.468245 -2.448656 20 1 0 1.061961 4.106097 -3.502183 21 6 0 0.279629 1.108757 -3.287353 22 1 0 0.115609 0.064168 -3.064147 23 1 0 -0.562068 1.695669 -2.951954 24 1 0 0.425435 1.227732 -4.351295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072825 0.000000 3 C 1.395074 2.131992 0.000000 4 H 2.127079 2.425037 1.073892 0.000000 5 C 1.372834 2.116719 2.396660 3.348164 0.000000 6 H 2.118754 2.431385 3.360600 4.215518 1.070278 7 H 2.126081 3.048904 2.708922 3.769127 1.072919 8 C 2.412943 3.358334 1.370117 2.107825 2.797218 9 H 2.731069 3.789900 2.127424 3.046527 2.625889 10 H 3.375110 4.221359 2.117269 2.416873 3.862995 11 C 2.791371 3.445121 3.125981 3.931763 2.153199 12 C 3.177411 3.951820 2.871049 3.542597 2.957606 13 H 3.414382 4.120284 3.881367 4.801410 2.380599 14 H 3.898072 4.796503 3.451493 4.178562 3.528153 15 O 3.097751 3.314232 3.690032 4.260167 2.719979 16 O 3.865146 4.421516 3.320889 3.597710 4.021845 17 C 4.542983 4.719101 5.023856 5.525592 4.089026 18 H 4.981339 4.927663 5.558460 5.927465 4.679939 19 H 5.064944 5.323367 5.650079 6.286532 4.332910 20 H 4.966343 5.242672 5.160300 5.585521 4.633497 21 C 3.671839 3.898106 3.185502 3.093228 4.217754 22 H 3.668122 3.887348 2.862832 2.468000 4.483286 23 H 3.071386 3.106684 2.988576 2.988155 3.614014 24 H 4.698665 4.823813 4.255963 4.074764 5.197454 6 7 8 9 10 6 H 0.000000 7 H 1.809009 0.000000 8 C 3.856433 2.633233 0.000000 9 H 3.653591 2.061859 1.070988 0.000000 10 H 4.915163 3.668878 1.073536 1.810901 0.000000 11 C 2.559233 2.400243 2.949471 2.917960 3.723481 12 C 3.678474 2.980873 2.263895 2.442590 2.710769 13 H 2.568646 2.310132 3.554635 3.196101 4.362703 14 H 4.291659 3.219308 2.450303 2.313576 2.700308 15 O 2.731381 3.382626 3.937082 4.138526 4.679227 16 O 4.709237 4.237611 2.894928 3.450047 2.949051 17 C 3.984632 4.620669 5.097853 5.266980 5.697588 18 H 4.442431 5.367474 5.839502 6.110547 6.440248 19 H 4.085394 4.716336 5.606179 5.576228 6.265487 20 H 4.738587 5.050495 5.045136 5.286610 5.458270 21 C 4.824657 4.730695 3.329352 4.143989 3.416718 22 H 5.220962 4.949858 3.085815 4.065175 2.965118 23 H 4.059891 4.321828 3.468088 4.205389 3.849708 24 H 5.710372 5.729180 4.361456 5.155150 4.336288 11 12 13 14 15 11 C 0.000000 12 C 1.376699 0.000000 13 H 1.075020 2.109083 0.000000 14 H 2.109986 1.070641 2.398256 0.000000 15 O 1.417835 2.412161 2.104764 3.339940 0.000000 16 O 2.445448 1.391879 3.325424 2.031264 2.854332 17 C 2.397034 3.141388 2.765533 3.897524 1.450049 18 H 3.290616 4.044551 3.721524 4.888250 2.036962 19 H 2.695240 3.603766 2.624488 4.156492 2.094162 20 H 2.660319 2.917227 3.129363 3.569279 2.093120 21 C 3.087008 2.470186 4.132965 3.340628 2.934003 22 H 3.761607 2.993961 4.806591 3.737362 3.785247 23 H 2.737176 2.628482 3.796982 3.660709 2.228926 24 H 3.856416 3.264611 4.849951 4.049364 3.491199 16 17 18 19 20 16 O 0.000000 17 C 3.279616 0.000000 18 H 3.988409 1.079238 0.000000 19 H 4.014756 1.084148 1.766573 0.000000 20 H 2.722321 1.080627 1.770854 1.766933 0.000000 21 C 1.448478 3.487036 3.837694 4.456223 3.105196 22 H 2.079749 4.518008 4.853883 5.466803 4.174284 23 H 2.102166 3.001318 3.210889 3.999262 2.958105 24 H 2.023351 3.642313 3.825914 4.654021 3.067758 21 22 23 24 21 C 0.000000 22 H 1.080689 0.000000 23 H 1.079542 1.770205 0.000000 24 H 1.080456 1.762561 1.775467 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.680883 1.062329 0.895702 2 1 0 1.537843 1.306744 1.930474 3 6 0 2.137029 -0.212645 0.560138 4 1 0 2.359688 -0.900749 1.353977 5 6 0 1.132098 1.870169 -0.069132 6 1 0 0.625740 2.769108 0.215483 7 1 0 1.526944 1.865649 -1.066745 8 6 0 2.044364 -0.692822 -0.719731 9 1 0 2.149372 -0.037124 -1.559998 10 1 0 2.261437 -1.725777 -0.915593 11 6 0 -0.550875 0.708451 -0.743131 12 6 0 -0.186267 -0.573630 -1.087560 13 1 0 -0.692548 1.424985 -1.531912 14 1 0 0.031619 -0.785968 -2.114064 15 8 0 -1.372399 0.915436 0.393756 16 8 0 -0.649274 -1.716353 -0.441699 17 6 0 -2.783093 0.707580 0.130353 18 1 0 -3.293289 0.859252 1.069209 19 1 0 -3.145244 1.424343 -0.597984 20 1 0 -2.961373 -0.294571 -0.232500 21 6 0 -0.566085 -1.839884 0.999102 22 1 0 0.354245 -2.336833 1.270992 23 1 0 -0.625463 -0.878215 1.486009 24 1 0 -1.403919 -2.460797 1.281746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7084698 1.1825668 0.9037582 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.9945990107 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083306048 A.U. after 12 cycles Convg = 0.6880D-08 -V/T = 2.0025 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 0.001644187 0.001027590 0.000170350 2 1 0.000050283 0.000004195 -0.000154109 3 6 0.000678348 0.000220505 -0.000312177 4 1 -0.000364322 -0.000058137 0.000290109 5 6 0.000419813 -0.002119594 -0.001132430 6 1 -0.001113877 0.001879873 0.000416273 7 1 -0.000595947 0.000236364 -0.000311388 8 6 -0.001270584 -0.001495951 -0.000209778 9 1 0.000575462 0.000340684 -0.000265985 10 1 0.000992822 0.000104213 0.000311003 11 6 -0.000966138 0.002576864 0.000679061 12 6 0.000936546 -0.001910229 0.001506868 13 1 0.000230156 -0.001403608 -0.000215219 14 1 -0.000946236 0.000426586 -0.000566718 15 8 0.000624577 0.000369522 0.001202627 16 8 -0.002556521 0.002587947 0.000456520 17 6 0.000010642 -0.000610320 -0.000080653 18 1 -0.000024247 0.000125483 0.000032248 19 1 0.000102855 -0.000001374 -0.000089331 20 1 0.000244379 -0.000530357 0.000084417 21 6 -0.001601645 -0.000119553 -0.000208640 22 1 0.000338396 0.000172766 0.000025410 23 1 0.003861921 -0.001445882 -0.001660206 24 1 -0.001270870 -0.000377586 0.000031747 ------------------------------------------------------------------- Cartesian Forces: Max 0.003861921 RMS 0.001056206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003392304 RMS 0.000569925 Search for a saddle point. Step number 64 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 49 56 57 58 59 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04693 -0.00099 0.00212 0.00474 0.00683 Eigenvalues --- 0.01119 0.01214 0.01402 0.01743 0.01809 Eigenvalues --- 0.01965 0.02089 0.02329 0.02578 0.02980 Eigenvalues --- 0.03285 0.03772 0.04182 0.05117 0.05183 Eigenvalues --- 0.06367 0.06657 0.06838 0.07679 0.08095 Eigenvalues --- 0.08834 0.09645 0.09752 0.10314 0.10699 Eigenvalues --- 0.11200 0.11998 0.12277 0.13468 0.13993 Eigenvalues --- 0.14572 0.14844 0.15456 0.16568 0.17356 Eigenvalues --- 0.21414 0.22187 0.27523 0.27776 0.28810 Eigenvalues --- 0.29897 0.30490 0.30951 0.32156 0.33516 Eigenvalues --- 0.34275 0.34873 0.37649 0.37835 0.39447 Eigenvalues --- 0.39764 0.39981 0.40319 0.40467 0.41138 Eigenvalues --- 0.42902 0.43993 0.46201 0.49958 0.77571 Eigenvalues --- 2.35092 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.43545 -0.32624 -0.32184 -0.26579 -0.25211 D6 D10 R17 R16 D18 1 -0.22282 -0.16049 -0.14367 -0.13895 0.13697 RFO step: Lambda0=1.792956968D-05 Lambda=-1.39530341D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06791220 RMS(Int)= 0.00257817 Iteration 2 RMS(Cart)= 0.00294100 RMS(Int)= 0.00114129 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00114127 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02734 0.00001 0.00000 0.00029 0.00029 2.02763 R2 2.63631 0.00063 0.00000 0.00996 0.01079 2.64709 R3 2.59428 -0.00077 0.00000 -0.00543 -0.00550 2.58878 R4 2.02936 0.00003 0.00000 0.00068 0.00068 2.03004 R5 2.58915 -0.00047 0.00000 -0.00679 -0.00586 2.58329 R6 2.02253 0.00210 0.00000 0.02179 0.02261 2.04514 R7 2.02752 -0.00048 0.00000 -0.00783 -0.00706 2.02046 R8 4.06896 -0.00097 0.00000 -0.02518 -0.02650 4.04246 R9 4.49868 -0.00037 0.00000 -0.03846 -0.03884 4.45984 R10 4.83625 0.00016 0.00000 0.00133 0.00148 4.83773 R11 4.53580 -0.00015 0.00000 0.01289 0.01226 4.54806 R12 2.02387 0.00034 0.00000 0.00735 0.00883 2.03270 R13 2.02869 0.00014 0.00000 0.00913 0.00929 2.03797 R14 4.27814 -0.00010 0.00000 0.10180 0.09980 4.37794 R15 4.63040 -0.00031 0.00000 0.10028 0.09948 4.72989 R16 6.55374 0.00029 0.00000 -0.09856 -0.09964 6.45410 R17 4.61583 -0.00035 0.00000 0.03068 0.03187 4.64770 R18 5.12261 0.00035 0.00000 0.14257 0.14259 5.26520 R19 2.60158 0.00037 0.00000 -0.00564 -0.00655 2.59503 R20 2.03149 -0.00070 0.00000 -0.00705 -0.00645 2.02504 R21 2.67932 -0.00162 0.00000 -0.01890 -0.01890 2.66042 R22 2.02322 -0.00081 0.00000 -0.01002 -0.00858 2.01464 R23 2.63027 -0.00010 0.00000 0.00030 0.00118 2.63145 R24 2.74020 -0.00048 0.00000 -0.00123 -0.00123 2.73896 R25 2.73723 0.00002 0.00000 -0.01120 -0.00904 2.72819 R26 2.03946 0.00003 0.00000 -0.00031 -0.00031 2.03916 R27 2.04874 0.00000 0.00000 0.00088 0.00088 2.04962 R28 2.04209 0.00036 0.00000 -0.00041 -0.00041 2.04168 R29 2.04221 -0.00021 0.00000 -0.00201 -0.00201 2.04019 R30 2.04004 -0.00339 0.00000 -0.03115 -0.03013 2.00991 R31 2.04177 -0.00024 0.00000 -0.00085 -0.00085 2.04092 A1 2.07580 -0.00059 0.00000 -0.01330 -0.01357 2.06222 A2 2.08348 -0.00039 0.00000 0.00101 0.00109 2.08457 A3 2.09375 0.00101 0.00000 0.01127 0.01135 2.10510 A4 2.06642 -0.00017 0.00000 -0.01734 -0.01787 2.04855 A5 2.12101 -0.00023 0.00000 0.01331 0.01438 2.13540 A6 2.07143 0.00040 0.00000 0.00239 0.00178 2.07321 A7 2.09033 0.00063 0.00000 0.01491 0.01466 2.10498 A8 2.09889 0.00014 0.00000 0.00094 0.00173 2.10061 A9 1.78744 -0.00057 0.00000 -0.02023 -0.02141 1.76603 A10 2.25003 -0.00078 0.00000 -0.01348 -0.01525 2.23478 A11 2.00966 -0.00073 0.00000 -0.01978 -0.01995 1.98971 A12 1.52863 0.00022 0.00000 -0.02049 -0.01967 1.50896 A13 1.27651 0.00010 0.00000 0.03632 0.03661 1.31312 A14 2.10795 -0.00004 0.00000 0.01379 0.01256 2.12051 A15 2.08745 0.00074 0.00000 0.01848 0.01860 2.10604 A16 1.77212 -0.00055 0.00000 -0.01597 -0.01817 1.75395 A17 2.21485 -0.00070 0.00000 -0.03507 -0.03758 2.17727 A18 1.02006 0.00006 0.00000 0.01054 0.01559 1.03565 A19 2.01100 -0.00051 0.00000 -0.02368 -0.02291 1.98809 A20 1.22107 -0.00006 0.00000 -0.05116 -0.04902 1.17204 A21 2.22333 0.00023 0.00000 0.04414 0.04062 2.26395 A22 1.59650 0.00001 0.00000 0.04781 0.04853 1.64503 A23 1.79288 -0.00020 0.00000 -0.04864 -0.04953 1.74335 A24 0.86010 -0.00011 0.00000 0.02326 0.02191 0.88201 A25 1.29484 -0.00038 0.00000 0.00675 0.00599 1.30083 A26 1.95385 -0.00005 0.00000 0.00341 0.00179 1.95565 A27 1.69423 0.00017 0.00000 0.00947 0.01013 1.70436 A28 0.74412 0.00013 0.00000 -0.00322 -0.00297 0.74115 A29 2.37719 0.00042 0.00000 0.01149 0.00779 2.38498 A30 1.36816 0.00044 0.00000 -0.03268 -0.03219 1.33596 A31 1.41871 -0.00005 0.00000 0.03168 0.03281 1.45152 A32 1.75787 0.00024 0.00000 -0.02468 -0.02511 1.73276 A33 1.25961 0.00001 0.00000 0.01311 0.01333 1.27294 A34 2.14042 0.00002 0.00000 0.01485 0.01448 2.15490 A35 2.06242 -0.00077 0.00000 -0.02104 -0.02027 2.04214 A36 2.08291 -0.00023 0.00000 0.00239 0.00250 2.08541 A37 1.99839 0.00077 0.00000 0.01622 0.01563 2.01401 A38 1.84350 0.00047 0.00000 0.00607 0.00584 1.84934 A39 1.78150 -0.00001 0.00000 0.00467 0.00410 1.78560 A40 0.71087 -0.00005 0.00000 -0.01909 -0.01875 0.69212 A41 1.66804 0.00037 0.00000 0.04323 0.04340 1.71144 A42 1.22762 0.00002 0.00000 -0.01915 -0.01826 1.20936 A43 2.19958 0.00019 0.00000 -0.00966 -0.01088 2.18870 A44 2.23837 0.00047 0.00000 -0.00862 -0.00949 2.22888 A45 1.36205 -0.00019 0.00000 0.02734 0.02740 1.38945 A46 1.49270 0.00028 0.00000 0.00473 0.00460 1.49730 A47 2.06970 0.00004 0.00000 0.01216 0.01143 2.08114 A48 2.16564 -0.00062 0.00000 -0.02936 -0.02964 2.13600 A49 1.92811 0.00036 0.00000 0.01147 0.01277 1.94088 A50 1.97917 -0.00162 0.00000 0.00341 0.00341 1.98257 A51 2.10886 0.00149 0.00000 0.01643 0.01222 2.12108 A52 1.85640 0.00020 0.00000 0.00023 0.00023 1.85664 A53 1.93076 0.00026 0.00000 0.00190 0.00190 1.93266 A54 1.93310 -0.00078 0.00000 -0.00348 -0.00348 1.92962 A55 1.91091 -0.00002 0.00000 -0.00194 -0.00194 1.90897 A56 1.92244 0.00025 0.00000 0.00849 0.00849 1.93093 A57 1.90967 0.00010 0.00000 -0.00492 -0.00492 1.90475 A58 1.91599 -0.00021 0.00000 0.00617 0.00605 1.92204 A59 1.94928 -0.00118 0.00000 -0.02406 -0.02578 1.92349 A60 1.83867 0.00172 0.00000 0.01698 0.01799 1.85666 A61 1.92091 0.00066 0.00000 0.01370 0.01478 1.93569 A62 1.90742 -0.00025 0.00000 -0.00481 -0.00488 1.90254 A63 1.92974 -0.00070 0.00000 -0.00788 -0.00802 1.92172 A64 1.28535 0.00077 0.00000 -0.00866 -0.00946 1.27590 D1 -0.03233 -0.00022 0.00000 -0.00326 -0.00369 -0.03602 D2 2.87096 -0.00016 0.00000 -0.01098 -0.01173 2.85923 D3 -2.91102 -0.00032 0.00000 0.00097 0.00101 -2.91001 D4 -0.00773 -0.00026 0.00000 -0.00676 -0.00703 -0.01476 D5 0.07266 -0.00001 0.00000 0.04424 0.04342 0.11608 D6 2.76401 -0.00009 0.00000 0.02937 0.02941 2.79342 D7 -1.82641 0.00021 0.00000 0.04274 0.04255 -1.78386 D8 -1.90896 -0.00032 0.00000 0.07360 0.07339 -1.83557 D9 2.95019 0.00006 0.00000 0.03785 0.03649 2.98668 D10 -0.64164 -0.00002 0.00000 0.02298 0.02248 -0.61917 D11 1.05112 0.00028 0.00000 0.03635 0.03562 1.08674 D12 0.96857 -0.00025 0.00000 0.06722 0.06646 1.03503 D13 0.59549 -0.00021 0.00000 -0.01219 -0.01196 0.58353 D14 -2.97654 0.00017 0.00000 0.00501 0.00549 -2.97105 D15 -1.02191 0.00038 0.00000 0.03463 0.03488 -0.98703 D16 -0.92375 0.00030 0.00000 0.06747 0.06601 -0.85775 D17 -1.45737 -0.00053 0.00000 -0.06468 -0.06266 -1.52003 D18 -2.78506 -0.00022 0.00000 -0.02254 -0.02267 -2.80774 D19 -0.07391 0.00016 0.00000 -0.00534 -0.00522 -0.07912 D20 1.88072 0.00037 0.00000 0.02428 0.02417 1.90489 D21 1.97887 0.00029 0.00000 0.05712 0.05530 2.03417 D22 1.44525 -0.00054 0.00000 -0.07504 -0.07337 1.37189 D23 -0.90660 0.00039 0.00000 -0.07826 -0.07767 -0.98427 D24 1.28581 0.00020 0.00000 -0.06843 -0.06793 1.21788 D25 0.88711 -0.00010 0.00000 -0.08567 -0.08556 0.80155 D26 -1.39767 0.00038 0.00000 -0.05728 -0.05642 -1.45409 D27 1.38126 0.00104 0.00000 0.02203 0.02213 1.40339 D28 -0.90353 0.00151 0.00000 0.05042 0.05128 -0.85225 D29 -2.36361 -0.00050 0.00000 -0.12609 -0.12637 -2.48997 D30 2.05828 -0.00038 0.00000 -0.13263 -0.13752 1.92075 D31 -0.31976 0.00048 0.00000 -0.07708 -0.07747 -0.39723 D32 1.35477 0.00092 0.00000 0.00188 0.00071 1.35548 D33 1.21446 0.00045 0.00000 -0.01035 -0.01101 1.20345 D34 0.00214 0.00002 0.00000 0.08608 0.08618 0.08832 D35 -0.42337 -0.00010 0.00000 0.07119 0.07273 -0.35064 D36 0.04429 -0.00025 0.00000 0.11467 0.11377 0.15807 D37 -1.65589 -0.00032 0.00000 0.07065 0.07081 -1.58509 D38 2.04131 0.00003 0.00000 0.07870 0.07776 2.11906 D39 -0.04461 -0.00001 0.00000 0.13863 0.13918 0.09457 D40 -0.47012 -0.00013 0.00000 0.12373 0.12573 -0.34439 D41 -0.00246 -0.00028 0.00000 0.16722 0.16678 0.16432 D42 -1.70265 -0.00035 0.00000 0.12320 0.12381 -1.57884 D43 1.99455 0.00000 0.00000 0.13125 0.13077 2.12532 D44 0.44090 0.00005 0.00000 0.06742 0.06697 0.50787 D45 0.01539 -0.00007 0.00000 0.05252 0.05352 0.06890 D46 0.48305 -0.00022 0.00000 0.09601 0.09456 0.57761 D47 -1.21714 -0.00029 0.00000 0.05199 0.05160 -1.16554 D48 2.48006 0.00006 0.00000 0.06004 0.05855 2.53861 D49 1.75681 0.00014 0.00000 0.06869 0.06867 1.82549 D50 1.33130 0.00002 0.00000 0.05379 0.05522 1.38652 D51 1.79896 -0.00013 0.00000 0.09728 0.09627 1.89523 D52 0.09877 -0.00020 0.00000 0.05326 0.05330 0.15208 D53 -2.48721 0.00014 0.00000 0.06131 0.06026 -2.42696 D54 -1.95715 -0.00002 0.00000 0.06930 0.06961 -1.88754 D55 -2.38266 -0.00014 0.00000 0.05440 0.05616 -2.32650 D56 -1.91500 -0.00029 0.00000 0.09789 0.09720 -1.81780 D57 2.66800 -0.00036 0.00000 0.05386 0.05424 2.72224 D58 0.08201 -0.00002 0.00000 0.06192 0.06119 0.14320 D59 2.76127 0.00090 0.00000 -0.01860 -0.01835 2.74292 D60 2.43656 0.00048 0.00000 -0.04284 -0.04160 2.39497 D61 2.62662 0.00071 0.00000 0.01447 0.01449 2.64111 D62 -1.42544 0.00086 0.00000 -0.00642 -0.00752 -1.43297 D63 1.16376 0.00023 0.00000 -0.01734 -0.01776 1.14600 D64 1.16708 -0.00044 0.00000 -0.15029 -0.15003 1.01705 D65 1.36015 -0.00062 0.00000 -0.11978 -0.12080 1.23935 D66 1.44050 -0.00015 0.00000 -0.16813 -0.16749 1.27301 D67 -0.90124 -0.00069 0.00000 -0.14470 -0.14363 -1.04487 D68 2.75749 -0.00031 0.00000 -0.13866 -0.13810 2.61939 D69 3.10799 0.00002 0.00000 0.11615 0.11615 -3.05904 D70 -1.10146 0.00025 0.00000 0.11499 0.11499 -0.98647 D71 1.01913 0.00003 0.00000 0.10771 0.10771 1.12684 D72 -1.61731 0.00044 0.00000 0.12970 0.13101 -1.48630 D73 0.51830 0.00033 0.00000 0.13514 0.13647 0.65477 D74 2.61405 -0.00010 0.00000 0.12295 0.12360 2.73765 D75 -0.99039 0.00045 0.00000 -0.09317 -0.09162 -1.08201 D76 1.14241 -0.00016 0.00000 -0.09212 -0.09138 1.05103 D77 -3.03180 -0.00050 0.00000 -0.09427 -0.09308 -3.12488 Item Value Threshold Converged? Maximum Force 0.003392 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.316407 0.001800 NO RMS Displacement 0.068429 0.001200 NO Predicted change in Energy=-9.647518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229918 1.544306 0.043215 2 1 0 -2.226991 1.637768 -0.342002 3 6 0 -0.493642 0.402633 -0.298357 4 1 0 -0.982875 -0.337792 -0.903699 5 6 0 -0.607087 2.643389 0.573112 6 1 0 -1.146251 3.572585 0.704067 7 1 0 0.225141 2.526593 1.234101 8 6 0 0.862352 0.332286 -0.140024 9 1 0 1.360481 0.835752 0.669565 10 1 0 1.422346 -0.491744 -0.552862 11 6 0 0.698942 3.193162 -1.029423 12 6 0 1.529154 2.162106 -1.394717 13 1 0 1.111043 3.945549 -0.387217 14 1 0 2.482577 2.070368 -0.926594 15 8 0 -0.286722 3.641201 -1.929266 16 8 0 1.550630 1.643942 -2.687043 17 6 0 0.214905 4.566775 -2.925476 18 1 0 -0.641655 4.897051 -3.492599 19 1 0 0.684989 5.422236 -2.452616 20 1 0 0.932680 4.079132 -3.569131 21 6 0 0.372631 1.064545 -3.287773 22 1 0 0.283044 0.026773 -3.003887 23 1 0 -0.492976 1.612379 -3.001690 24 1 0 0.514343 1.125846 -4.356686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072977 0.000000 3 C 1.400782 2.128841 0.000000 4 H 2.121312 2.401284 1.074252 0.000000 5 C 1.369925 2.114898 2.406931 3.348079 0.000000 6 H 2.134864 2.450668 3.388119 4.231152 1.082244 7 H 2.121391 3.047468 2.715932 3.772823 1.069183 8 C 2.424905 3.359928 1.367018 2.106435 2.830020 9 H 2.757631 3.812669 2.135939 3.056743 2.673608 10 H 3.396367 4.230478 2.129717 2.435545 3.900702 11 C 2.754956 3.384210 3.121500 3.913048 2.139178 12 C 3.172034 3.935957 2.896455 3.577831 2.944064 13 H 3.381027 4.058370 3.890394 4.795650 2.360047 14 H 3.872969 4.765387 3.468991 4.220084 3.481881 15 O 3.029401 3.209018 3.631943 4.167589 2.712962 16 O 3.898164 4.446310 3.380195 3.677802 4.035251 17 C 4.476155 4.606113 4.974321 5.438477 4.076175 18 H 4.908047 4.802340 5.515875 5.849992 4.648676 19 H 4.993434 5.220777 5.588060 6.193451 4.306563 20 H 4.914389 5.134018 5.123378 5.503007 4.646550 21 C 3.727441 3.970414 3.182007 3.080220 4.284744 22 H 3.725156 3.997651 2.839790 2.479163 4.520392 23 H 3.133554 3.175121 2.961672 2.905983 3.722260 24 H 4.751492 4.888216 4.243713 4.038194 5.278584 6 7 8 9 10 6 H 0.000000 7 H 1.804370 0.000000 8 C 3.904678 2.666316 0.000000 9 H 3.711489 2.113443 1.075659 0.000000 10 H 4.969540 3.706332 1.078450 1.805658 0.000000 11 C 2.560017 2.406729 3.000390 2.980197 3.785360 12 C 3.681323 2.957023 2.316705 2.459456 2.786224 13 H 2.534833 2.329578 3.630237 3.293911 4.451283 14 H 4.252541 3.157968 2.502948 2.308917 2.797888 15 O 2.770910 3.392823 3.933278 4.163862 4.679384 16 O 4.742622 4.232182 2.946434 3.457766 3.021975 17 C 4.001843 4.632983 5.109680 5.306335 5.716277 18 H 4.429541 5.358367 5.859938 6.150309 6.476207 19 H 4.091369 4.710424 5.593490 5.589288 6.255231 20 H 4.778993 5.097257 5.079624 5.354351 5.498232 21 C 4.952985 4.754649 3.268693 4.085182 3.317178 22 H 5.325842 4.920671 2.937796 3.912744 2.752161 23 H 4.242854 4.392427 3.415361 4.185279 3.754004 24 H 5.861341 5.770843 4.304775 5.105222 4.232037 11 12 13 14 15 11 C 0.000000 12 C 1.373232 0.000000 13 H 1.071607 2.090584 0.000000 14 H 2.110117 1.066101 2.385024 0.000000 15 O 1.407832 2.402264 2.103399 3.337946 0.000000 16 O 2.423460 1.392502 3.283266 2.037043 2.817647 17 C 2.390841 3.138934 2.762561 3.920448 1.449396 18 H 3.281413 4.073504 3.690623 4.933086 2.036454 19 H 2.644701 3.529902 2.574490 4.098181 2.095281 20 H 2.699943 2.959535 3.189708 3.663375 2.089948 21 C 3.120518 2.475045 4.154354 3.322456 2.986544 22 H 3.754663 2.949892 4.784281 3.650940 3.813599 23 H 2.794527 2.640752 3.853833 3.656459 2.304073 24 H 3.921549 3.298020 4.905452 4.065906 3.586235 16 17 18 19 20 16 O 0.000000 17 C 3.222416 0.000000 18 H 4.004716 1.079076 0.000000 19 H 3.883271 1.084615 1.765607 0.000000 20 H 2.662723 1.080412 1.775775 1.764054 0.000000 21 C 1.443696 3.524451 3.969739 4.447980 3.079050 22 H 2.079038 4.541190 4.981316 5.438426 4.142842 23 H 2.067927 3.038973 3.324479 4.025431 2.905056 24 H 2.032245 3.738719 4.037940 4.702506 3.084987 21 22 23 24 21 C 0.000000 22 H 1.079624 0.000000 23 H 1.063599 1.765321 0.000000 24 H 1.080006 1.758273 1.757105 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.656062 1.093735 0.871532 2 1 0 1.478307 1.367490 1.893658 3 6 0 2.113713 -0.202974 0.604525 4 1 0 2.295122 -0.845766 1.445909 5 6 0 1.148354 1.874957 -0.132768 6 1 0 0.665113 2.816753 0.092513 7 1 0 1.558396 1.821439 -1.118746 8 6 0 2.063065 -0.753586 -0.645674 9 1 0 2.188765 -0.153540 -1.529522 10 1 0 2.274209 -1.800634 -0.794552 11 6 0 -0.548146 0.721296 -0.738602 12 6 0 -0.199598 -0.556201 -1.102306 13 1 0 -0.700649 1.427959 -1.529623 14 1 0 0.040898 -0.760452 -2.120645 15 8 0 -1.333493 0.924292 0.412056 16 8 0 -0.728366 -1.680958 -0.474301 17 6 0 -2.752918 0.737553 0.185974 18 1 0 -3.245360 1.001415 1.109165 19 1 0 -3.104123 1.387877 -0.607828 20 1 0 -2.963285 -0.288799 -0.077915 21 6 0 -0.551137 -1.909159 0.940185 22 1 0 0.392352 -2.401585 1.121658 23 1 0 -0.607224 -0.988994 1.470650 24 1 0 -1.354021 -2.563562 1.246043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6859837 1.1974204 0.9007009 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.9042558124 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082635370 A.U. after 13 cycles Convg = 0.6863D-08 -V/T = 2.0025 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 0.000674084 -0.000892367 0.000960319 2 1 0.000008882 0.000376566 0.000706479 3 6 0.000122227 0.002012901 -0.001209487 4 1 0.000495636 -0.000618750 0.000377385 5 6 -0.006106994 0.002806151 0.001845188 6 1 0.001992027 -0.006052812 -0.002903798 7 1 0.002743219 -0.000962088 0.000786433 8 6 0.002681658 -0.000998664 0.003826093 9 1 -0.002638095 0.000249269 -0.002664838 10 1 -0.002755508 0.002241891 0.000184774 11 6 0.008588565 -0.001245230 0.002315645 12 6 -0.004903049 0.002554670 -0.004405512 13 1 -0.001584446 0.001861499 0.002834050 14 1 0.001777806 0.000131883 0.000992593 15 8 -0.002276970 0.001489918 -0.001104542 16 8 0.003221461 -0.002461275 -0.003102867 17 6 0.001110913 -0.000140222 -0.000569115 18 1 0.000223876 -0.000420805 -0.000489654 19 1 -0.000482188 0.000081450 0.000125191 20 1 -0.000118620 -0.000339434 0.000134432 21 6 0.005328071 -0.002867642 -0.001205287 22 1 -0.000950056 -0.000205742 0.000579028 23 1 -0.008795105 0.002798823 0.001854767 24 1 0.001642605 0.000600011 0.000132723 ------------------------------------------------------------------- Cartesian Forces: Max 0.008795105 RMS 0.002588444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007812719 RMS 0.001205156 Search for a saddle point. Step number 65 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04739 -0.00002 0.00188 0.00520 0.00693 Eigenvalues --- 0.01136 0.01217 0.01397 0.01751 0.01808 Eigenvalues --- 0.01949 0.02087 0.02327 0.02551 0.02973 Eigenvalues --- 0.03290 0.03796 0.04230 0.05131 0.05186 Eigenvalues --- 0.06354 0.06730 0.06881 0.07707 0.08114 Eigenvalues --- 0.08912 0.09477 0.09671 0.10308 0.10701 Eigenvalues --- 0.11202 0.11870 0.12224 0.13438 0.13955 Eigenvalues --- 0.14552 0.14882 0.15386 0.16656 0.17333 Eigenvalues --- 0.21437 0.22192 0.27249 0.27787 0.28703 Eigenvalues --- 0.29869 0.30554 0.31032 0.32023 0.33526 Eigenvalues --- 0.34211 0.34915 0.37660 0.37830 0.39448 Eigenvalues --- 0.39772 0.39981 0.40319 0.40469 0.41162 Eigenvalues --- 0.42929 0.44037 0.46229 0.49968 0.77689 Eigenvalues --- 2.34857 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.43253 -0.32916 -0.32349 -0.27632 -0.24646 D6 D10 R15 R17 D57 1 -0.22518 -0.16225 -0.14412 -0.14329 -0.14118 RFO step: Lambda0=1.290357785D-04 Lambda=-1.86180379D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03201576 RMS(Int)= 0.00093343 Iteration 2 RMS(Cart)= 0.00103278 RMS(Int)= 0.00010936 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00010936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02763 -0.00023 0.00000 -0.00039 -0.00039 2.02724 R2 2.64709 -0.00215 0.00000 -0.01417 -0.01411 2.63299 R3 2.58878 -0.00162 0.00000 0.00287 0.00288 2.59167 R4 2.03004 -0.00001 0.00000 -0.00047 -0.00047 2.02958 R5 2.58329 -0.00160 0.00000 0.00229 0.00234 2.58563 R6 2.04514 -0.00562 0.00000 -0.02597 -0.02599 2.01915 R7 2.02046 0.00205 0.00000 0.00974 0.00985 2.03032 R8 4.04246 0.00236 0.00000 0.00807 0.00794 4.05041 R9 4.45984 0.00056 0.00000 -0.02755 -0.02759 4.43225 R10 4.83773 -0.00077 0.00000 -0.01391 -0.01378 4.82395 R11 4.54806 0.00040 0.00000 -0.01341 -0.01365 4.53441 R12 2.03270 -0.00255 0.00000 -0.01149 -0.01149 2.02121 R13 2.03797 -0.00210 0.00000 -0.01135 -0.01134 2.02664 R14 4.37794 0.00083 0.00000 -0.03044 -0.03048 4.34745 R15 4.72989 0.00101 0.00000 -0.02061 -0.02073 4.70916 R16 6.45410 0.00088 0.00000 0.07092 0.07103 6.52512 R17 4.64770 -0.00082 0.00000 -0.04550 -0.04535 4.60234 R18 5.26520 -0.00128 0.00000 -0.05269 -0.05270 5.21250 R19 2.59503 -0.00216 0.00000 0.00626 0.00619 2.60123 R20 2.02504 0.00176 0.00000 0.00904 0.00911 2.03416 R21 2.66042 0.00251 0.00000 0.01406 0.01406 2.67447 R22 2.01464 0.00110 0.00000 0.00979 0.00982 2.02445 R23 2.63145 0.00262 0.00000 0.00632 0.00614 2.63759 R24 2.73896 0.00028 0.00000 0.00275 0.00275 2.74171 R25 2.72819 0.00098 0.00000 0.00377 0.00382 2.73201 R26 2.03916 -0.00005 0.00000 0.00014 0.00014 2.03930 R27 2.04962 -0.00009 0.00000 -0.00073 -0.00073 2.04890 R28 2.04168 -0.00001 0.00000 -0.00065 -0.00065 2.04104 R29 2.04019 0.00043 0.00000 0.00132 0.00132 2.04151 R30 2.00991 0.00781 0.00000 0.03105 0.03121 2.04112 R31 2.04092 0.00012 0.00000 0.00018 0.00018 2.04110 A1 2.06222 0.00083 0.00000 0.00830 0.00827 2.07049 A2 2.08457 -0.00039 0.00000 -0.00666 -0.00659 2.07798 A3 2.10510 -0.00044 0.00000 -0.00281 -0.00286 2.10224 A4 2.04855 0.00088 0.00000 0.01376 0.01376 2.06230 A5 2.13540 -0.00035 0.00000 -0.00931 -0.00938 2.12602 A6 2.07321 -0.00044 0.00000 0.00015 0.00004 2.07325 A7 2.10498 -0.00125 0.00000 -0.01280 -0.01277 2.09221 A8 2.10061 -0.00020 0.00000 -0.00584 -0.00576 2.09486 A9 1.76603 0.00102 0.00000 0.01557 0.01559 1.78162 A10 2.23478 0.00148 0.00000 0.02138 0.02130 2.25608 A11 1.98971 0.00160 0.00000 0.01978 0.01971 2.00941 A12 1.50896 -0.00043 0.00000 -0.00852 -0.00845 1.50051 A13 1.31312 -0.00068 0.00000 -0.00700 -0.00674 1.30638 A14 2.12051 -0.00052 0.00000 -0.01306 -0.01300 2.10751 A15 2.10604 -0.00124 0.00000 -0.01559 -0.01552 2.09052 A16 1.75395 0.00123 0.00000 0.01961 0.01973 1.77368 A17 2.17727 0.00132 0.00000 0.02215 0.02225 2.19952 A18 1.03565 -0.00003 0.00000 0.02104 0.02121 1.05686 A19 1.98809 0.00164 0.00000 0.02837 0.02832 2.01641 A20 1.17204 -0.00039 0.00000 -0.00895 -0.00883 1.16321 A21 2.26395 -0.00040 0.00000 -0.01136 -0.01133 2.25262 A22 1.64503 0.00005 0.00000 -0.00228 -0.00219 1.64284 A23 1.74335 -0.00039 0.00000 -0.02100 -0.02106 1.72229 A24 0.88201 0.00072 0.00000 -0.00141 -0.00145 0.88056 A25 1.30083 0.00104 0.00000 0.00345 0.00342 1.30425 A26 1.95565 -0.00003 0.00000 -0.00329 -0.00334 1.95230 A27 1.70436 0.00077 0.00000 0.02185 0.02190 1.72626 A28 0.74115 -0.00023 0.00000 0.00416 0.00413 0.74527 A29 2.38498 -0.00122 0.00000 -0.00740 -0.00754 2.37744 A30 1.33596 -0.00101 0.00000 -0.01997 -0.01980 1.31616 A31 1.45152 0.00151 0.00000 0.01937 0.01947 1.47099 A32 1.73276 -0.00032 0.00000 -0.00665 -0.00666 1.72609 A33 1.27294 -0.00053 0.00000 -0.01298 -0.01258 1.26036 A34 2.15490 0.00139 0.00000 0.02623 0.02628 2.18117 A35 2.04214 0.00258 0.00000 0.02645 0.02645 2.06859 A36 2.08541 -0.00166 0.00000 -0.01171 -0.01171 2.07370 A37 2.01401 -0.00060 0.00000 -0.01453 -0.01442 1.99959 A38 1.84934 -0.00102 0.00000 -0.00584 -0.00584 1.84350 A39 1.78560 -0.00019 0.00000 0.00374 0.00372 1.78933 A40 0.69212 -0.00028 0.00000 0.01012 0.01010 0.70222 A41 1.71144 -0.00118 0.00000 -0.01239 -0.01242 1.69902 A42 1.20936 0.00033 0.00000 0.00145 0.00143 1.21079 A43 2.18870 -0.00074 0.00000 0.00516 0.00518 2.19388 A44 2.22888 -0.00132 0.00000 -0.00373 -0.00375 2.22513 A45 1.38945 0.00053 0.00000 0.00942 0.00939 1.39884 A46 1.49730 -0.00048 0.00000 -0.00529 -0.00520 1.49210 A47 2.08114 -0.00075 0.00000 -0.01249 -0.01240 2.06874 A48 2.13600 0.00183 0.00000 0.01434 0.01420 2.15020 A49 1.94088 -0.00054 0.00000 -0.00293 -0.00286 1.93802 A50 1.98257 -0.00162 0.00000 -0.00412 -0.00412 1.97846 A51 2.12108 -0.00193 0.00000 -0.01311 -0.01343 2.10764 A52 1.85664 0.00028 0.00000 0.00031 0.00031 1.85695 A53 1.93266 -0.00004 0.00000 -0.00175 -0.00175 1.93091 A54 1.92962 -0.00062 0.00000 0.00166 0.00165 1.93128 A55 1.90897 0.00015 0.00000 0.00139 0.00139 1.91035 A56 1.93093 -0.00027 0.00000 -0.00676 -0.00676 1.92417 A57 1.90475 0.00050 0.00000 0.00491 0.00491 1.90966 A58 1.92204 0.00059 0.00000 0.00523 0.00547 1.92751 A59 1.92349 0.00138 0.00000 0.01378 0.01365 1.93714 A60 1.85666 -0.00225 0.00000 -0.01916 -0.01930 1.83736 A61 1.93569 -0.00144 0.00000 -0.02005 -0.01999 1.91570 A62 1.90254 0.00064 0.00000 0.00829 0.00833 1.91088 A63 1.92172 0.00107 0.00000 0.01219 0.01229 1.93401 A64 1.27590 -0.00100 0.00000 -0.04657 -0.04625 1.22965 D1 -0.03602 -0.00003 0.00000 -0.00684 -0.00705 -0.04308 D2 2.85923 0.00038 0.00000 0.01478 0.01464 2.87387 D3 -2.91001 0.00004 0.00000 -0.00094 -0.00116 -2.91117 D4 -0.01476 0.00045 0.00000 0.02067 0.02054 0.00578 D5 0.11608 -0.00037 0.00000 -0.01864 -0.01882 0.09727 D6 2.79342 0.00043 0.00000 -0.01073 -0.01083 2.78259 D7 -1.78386 -0.00076 0.00000 -0.01940 -0.01955 -1.80341 D8 -1.83557 0.00026 0.00000 -0.01163 -0.01155 -1.84712 D9 2.98668 -0.00026 0.00000 -0.02233 -0.02248 2.96420 D10 -0.61917 0.00054 0.00000 -0.01442 -0.01449 -0.63366 D11 1.08674 -0.00066 0.00000 -0.02310 -0.02322 1.06352 D12 1.03503 0.00036 0.00000 -0.01532 -0.01522 1.01981 D13 0.58353 -0.00047 0.00000 -0.01279 -0.01296 0.57057 D14 -2.97105 -0.00043 0.00000 -0.00715 -0.00710 -2.97815 D15 -0.98703 -0.00071 0.00000 -0.01360 -0.01364 -1.00067 D16 -0.85775 -0.00033 0.00000 -0.00451 -0.00437 -0.86212 D17 -1.52003 -0.00014 0.00000 -0.01083 -0.01100 -1.53103 D18 -2.80774 0.00012 0.00000 0.01092 0.01071 -2.79703 D19 -0.07912 0.00017 0.00000 0.01656 0.01657 -0.06256 D20 1.90489 -0.00012 0.00000 0.01011 0.01003 1.91492 D21 2.03417 0.00026 0.00000 0.01920 0.01929 2.05347 D22 1.37189 0.00046 0.00000 0.01288 0.01267 1.38456 D23 -0.98427 0.00032 0.00000 0.00311 0.00329 -0.98098 D24 1.21788 -0.00119 0.00000 0.00095 0.00116 1.21904 D25 0.80155 0.00049 0.00000 0.00153 0.00158 0.80313 D26 -1.45409 -0.00101 0.00000 -0.01415 -0.01394 -1.46803 D27 1.40339 -0.00060 0.00000 0.00767 0.00778 1.41117 D28 -0.85225 -0.00209 0.00000 -0.00800 -0.00774 -0.85999 D29 -2.48997 0.00013 0.00000 0.01863 0.01863 -2.47134 D30 1.92075 0.00070 0.00000 0.01772 0.01768 1.93843 D31 -0.39723 -0.00109 0.00000 0.00969 0.00963 -0.38761 D32 1.35548 -0.00139 0.00000 0.01255 0.01259 1.36807 D33 1.20345 -0.00076 0.00000 0.01358 0.01354 1.21699 D34 0.08832 -0.00050 0.00000 0.00164 0.00164 0.08996 D35 -0.35064 0.00024 0.00000 0.00285 0.00289 -0.34775 D36 0.15807 -0.00036 0.00000 0.00734 0.00733 0.16540 D37 -1.58509 0.00047 0.00000 0.00736 0.00730 -1.57779 D38 2.11906 -0.00046 0.00000 0.01078 0.01072 2.12978 D39 0.09457 -0.00127 0.00000 -0.00626 -0.00622 0.08836 D40 -0.34439 -0.00054 0.00000 -0.00506 -0.00496 -0.34935 D41 0.16432 -0.00114 0.00000 -0.00057 -0.00052 0.16379 D42 -1.57884 -0.00031 0.00000 -0.00055 -0.00056 -1.57940 D43 2.12532 -0.00124 0.00000 0.00288 0.00286 2.12818 D44 0.50787 -0.00012 0.00000 0.00386 0.00390 0.51177 D45 0.06890 0.00062 0.00000 0.00506 0.00515 0.07406 D46 0.57761 0.00002 0.00000 0.00955 0.00959 0.58720 D47 -1.16554 0.00085 0.00000 0.00957 0.00956 -1.15599 D48 2.53861 -0.00008 0.00000 0.01300 0.01298 2.55159 D49 1.82549 -0.00077 0.00000 -0.01296 -0.01302 1.81246 D50 1.38652 -0.00004 0.00000 -0.01175 -0.01177 1.37476 D51 1.89523 -0.00064 0.00000 -0.00726 -0.00733 1.88790 D52 0.15208 0.00019 0.00000 -0.00725 -0.00736 0.14471 D53 -2.42696 -0.00073 0.00000 -0.00382 -0.00394 -2.43090 D54 -1.88754 -0.00036 0.00000 -0.01696 -0.01692 -1.90446 D55 -2.32650 0.00037 0.00000 -0.01576 -0.01567 -2.34217 D56 -1.81780 -0.00023 0.00000 -0.01127 -0.01123 -1.82903 D57 2.72224 0.00060 0.00000 -0.01125 -0.01127 2.71097 D58 0.14320 -0.00033 0.00000 -0.00782 -0.00785 0.13536 D59 2.74292 0.00010 0.00000 0.00359 0.00365 2.74657 D60 2.39497 0.00105 0.00000 0.01053 0.01057 2.40553 D61 2.64111 0.00076 0.00000 0.00431 0.00426 2.64538 D62 -1.43297 -0.00019 0.00000 0.00983 0.00971 -1.42326 D63 1.14600 0.00122 0.00000 0.01875 0.01882 1.16483 D64 1.01705 0.00004 0.00000 0.00066 0.00080 1.01785 D65 1.23935 -0.00012 0.00000 0.00211 0.00214 1.24149 D66 1.27301 -0.00071 0.00000 -0.00516 -0.00511 1.26790 D67 -1.04487 0.00047 0.00000 -0.00315 -0.00307 -1.04793 D68 2.61939 -0.00025 0.00000 0.00335 0.00340 2.62279 D69 -3.05904 -0.00094 0.00000 -0.07835 -0.07835 -3.13739 D70 -0.98647 -0.00062 0.00000 -0.07745 -0.07745 -1.06392 D71 1.12684 -0.00044 0.00000 -0.07132 -0.07132 1.05552 D72 -1.48630 0.00004 0.00000 0.06396 0.06386 -1.42243 D73 0.65477 -0.00046 0.00000 0.05147 0.05153 0.70630 D74 2.73765 0.00026 0.00000 0.06230 0.06214 2.79980 D75 -1.08201 -0.00077 0.00000 -0.01913 -0.01944 -1.10145 D76 1.05103 -0.00006 0.00000 -0.01665 -0.01687 1.03416 D77 -3.12488 0.00051 0.00000 -0.01128 -0.01150 -3.13638 Item Value Threshold Converged? Maximum Force 0.007813 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.140516 0.001800 NO RMS Displacement 0.032050 0.001200 NO Predicted change in Energy=-9.245734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232722 1.525776 0.075839 2 1 0 -2.242815 1.619930 -0.272987 3 6 0 -0.500718 0.399605 -0.294617 4 1 0 -0.991201 -0.352473 -0.883935 5 6 0 -0.599074 2.629230 0.587464 6 1 0 -1.140021 3.541617 0.716297 7 1 0 0.253793 2.509826 1.229872 8 6 0 0.859754 0.346871 -0.158763 9 1 0 1.349535 0.858165 0.642918 10 1 0 1.406813 -0.468844 -0.589444 11 6 0 0.691375 3.194616 -1.027828 12 6 0 1.520926 2.163346 -1.406123 13 1 0 1.081569 3.954100 -0.372366 14 1 0 2.478036 2.076634 -0.932737 15 8 0 -0.288248 3.652094 -1.941089 16 8 0 1.553826 1.644987 -2.701631 17 6 0 0.234238 4.576205 -2.930024 18 1 0 -0.598528 4.853304 -3.557946 19 1 0 0.635564 5.462067 -2.450713 20 1 0 1.007038 4.105931 -3.520086 21 6 0 0.370845 1.063897 -3.295757 22 1 0 0.242022 0.044970 -2.960661 23 1 0 -0.508303 1.642276 -3.052409 24 1 0 0.553438 1.072713 -4.360277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072769 0.000000 3 C 1.393316 2.127102 0.000000 4 H 2.123044 2.414574 1.074006 0.000000 5 C 1.371451 2.112095 2.399785 3.348033 0.000000 6 H 2.117166 2.426462 3.361978 4.212698 1.068490 7 H 2.123646 3.046892 2.710422 3.769740 1.074397 8 C 2.413153 3.355541 1.368254 2.107365 2.809661 9 H 2.726780 3.784725 2.124308 3.045647 2.633785 10 H 3.374648 4.216978 2.116553 2.418829 3.873855 11 C 2.775834 3.414512 3.125823 3.928562 2.143382 12 C 3.191439 3.968002 2.904010 3.593439 2.947174 13 H 3.384315 4.063220 3.891544 4.806729 2.345445 14 H 3.884636 4.788557 3.477442 4.235392 3.476345 15 O 3.079165 3.276063 3.651671 4.200984 2.745258 16 O 3.936166 4.507041 3.400859 3.710933 4.052389 17 C 4.526842 4.683503 4.992947 5.475403 4.105830 18 H 4.967800 4.893807 5.522166 5.865546 4.704352 19 H 5.036700 5.271582 5.618577 6.237790 4.333568 20 H 4.960283 5.223543 5.139439 5.551541 4.651044 21 C 3.761970 4.034542 3.194956 3.110973 4.297722 22 H 3.686189 3.984784 2.790200 2.447773 4.469343 23 H 3.213144 3.276311 3.024848 2.985715 3.772399 24 H 4.803619 4.982411 4.253693 4.062268 5.313301 6 7 8 9 10 6 H 0.000000 7 H 1.808610 0.000000 8 C 3.869267 2.640808 0.000000 9 H 3.661173 2.067160 1.069579 0.000000 10 H 4.926978 3.675845 1.072451 1.811891 0.000000 11 C 2.552723 2.399505 2.982160 2.946790 3.758320 12 C 3.672184 2.945190 2.300573 2.435456 2.758335 13 H 2.508145 2.310477 3.620349 3.269162 4.440195 14 H 4.237431 3.132377 2.491978 2.289295 2.782953 15 O 2.792745 3.413734 3.926715 4.143123 4.656426 16 O 4.747236 4.230219 2.938200 3.441923 2.991860 17 C 4.031702 4.644894 5.094941 5.275758 5.683816 18 H 4.503653 5.398291 5.830005 6.115827 6.415501 19 H 4.107406 4.733728 5.609681 5.592515 6.263772 20 H 4.782808 5.067251 5.044870 5.291115 5.447664 21 C 4.951605 4.752445 3.254825 4.063658 3.278209 22 H 5.258954 4.861710 2.885025 3.856637 2.691359 23 H 4.267284 4.435241 3.452947 4.209731 3.767054 24 H 5.893631 5.779692 4.274739 5.070676 4.162190 11 12 13 14 15 11 C 0.000000 12 C 1.376510 0.000000 13 H 1.076429 2.113879 0.000000 14 H 2.109759 1.071295 2.406036 0.000000 15 O 1.415271 2.403262 2.104400 3.339337 0.000000 16 O 2.438604 1.395750 3.313684 2.041928 2.828452 17 C 2.395018 3.130451 2.765249 3.907894 1.450850 18 H 3.288858 4.044539 3.712037 4.905799 2.037990 19 H 2.677508 3.571637 2.606226 4.142476 2.095029 20 H 2.672356 2.916600 3.152261 3.602257 2.092120 21 C 3.128291 2.470261 4.171884 3.324117 2.994711 22 H 3.722637 2.922276 4.762920 3.638666 3.785770 23 H 2.819204 2.664496 3.880059 3.687804 2.307125 24 H 3.953063 3.294318 4.948206 4.057088 3.635122 16 17 18 19 20 16 O 0.000000 17 C 3.222656 0.000000 18 H 3.957170 1.079152 0.000000 19 H 3.933988 1.084229 1.766222 0.000000 20 H 2.650489 1.080070 1.771395 1.766538 0.000000 21 C 1.445716 3.533939 3.920208 4.486432 3.115933 22 H 2.085180 4.531345 4.917656 5.455259 4.170085 23 H 2.091752 3.028908 3.251831 4.032527 2.929945 24 H 2.019747 3.797626 4.032818 4.787442 3.179950 21 22 23 24 21 C 0.000000 22 H 1.080322 0.000000 23 H 1.080112 1.767142 0.000000 24 H 1.080102 1.764132 1.778262 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.716318 1.070384 0.859374 2 1 0 1.576188 1.368658 1.880270 3 6 0 2.121195 -0.236375 0.595201 4 1 0 2.316783 -0.884748 1.428775 5 6 0 1.197643 1.852854 -0.140424 6 1 0 0.741527 2.789018 0.098799 7 1 0 1.586266 1.776634 -1.139168 8 6 0 2.025489 -0.782144 -0.655837 9 1 0 2.145948 -0.174944 -1.528074 10 1 0 2.202778 -1.830712 -0.794486 11 6 0 -0.537993 0.739986 -0.726241 12 6 0 -0.221047 -0.548367 -1.092945 13 1 0 -0.675895 1.475460 -1.500036 14 1 0 0.009562 -0.745895 -2.120309 15 8 0 -1.329993 0.945250 0.428573 16 8 0 -0.768063 -1.674871 -0.476601 17 6 0 -2.750963 0.776802 0.188919 18 1 0 -3.242813 0.961118 1.131617 19 1 0 -3.101633 1.491472 -0.547172 20 1 0 -2.963350 -0.225166 -0.153867 21 6 0 -0.579428 -1.908854 0.937529 22 1 0 0.386188 -2.357551 1.120156 23 1 0 -0.666336 -0.988949 1.496871 24 1 0 -1.358057 -2.603143 1.217387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6865166 1.1892664 0.8943430 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.0541349589 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083187279 A.U. after 12 cycles Convg = 0.7109D-08 -V/T = 2.0025 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 -0.001289748 0.002957504 -0.000764315 2 1 -0.000239935 -0.000166817 0.000205271 3 6 0.001789230 -0.001765952 0.000098225 4 1 -0.000107982 0.000042218 -0.000020362 5 6 0.001623105 -0.005178737 0.000351031 6 1 -0.001865748 0.003104895 0.000417949 7 1 -0.001191298 0.000908612 -0.000866898 8 6 -0.002035779 0.000275940 -0.000642517 9 1 0.001064132 -0.000088416 0.000480001 10 1 0.001650993 -0.000433552 0.000378962 11 6 0.003017228 0.002340985 -0.000808987 12 6 0.000120294 0.001377000 0.001268752 13 1 0.000101286 -0.002230679 -0.000754209 14 1 -0.001276081 0.000016860 -0.001033606 15 8 -0.000256072 -0.000367618 0.001403650 16 8 -0.001329768 0.000071173 0.001217227 17 6 0.000292775 -0.000681472 -0.000040151 18 1 -0.000110526 -0.000063620 0.000057276 19 1 -0.000080786 0.000116880 -0.000046671 20 1 0.000242831 -0.000639181 0.000275002 21 6 -0.002618465 0.001700690 0.000424039 22 1 0.000721218 0.000118041 -0.000336809 23 1 0.002690096 -0.001372060 -0.001500390 24 1 -0.000911001 -0.000042694 0.000237529 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178737 RMS 0.001337515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003207807 RMS 0.000638348 Search for a saddle point. Step number 66 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04725 -0.00384 0.00198 0.00374 0.00660 Eigenvalues --- 0.01129 0.01219 0.01398 0.01748 0.01839 Eigenvalues --- 0.01954 0.02091 0.02351 0.02564 0.02973 Eigenvalues --- 0.03296 0.03759 0.04347 0.05114 0.05238 Eigenvalues --- 0.06385 0.06775 0.06912 0.07732 0.08201 Eigenvalues --- 0.08914 0.09531 0.09669 0.10472 0.10701 Eigenvalues --- 0.11201 0.11926 0.12219 0.13480 0.13945 Eigenvalues --- 0.14600 0.14989 0.15322 0.16718 0.17344 Eigenvalues --- 0.21432 0.22192 0.27521 0.27938 0.29056 Eigenvalues --- 0.29846 0.30555 0.31042 0.31994 0.33505 Eigenvalues --- 0.34197 0.34954 0.37656 0.37850 0.39449 Eigenvalues --- 0.39769 0.39981 0.40322 0.40470 0.41184 Eigenvalues --- 0.42945 0.44013 0.46249 0.49974 0.77690 Eigenvalues --- 2.34925 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.43352 -0.33142 -0.32416 -0.27726 -0.24419 D6 D10 R15 R17 D57 1 -0.22675 -0.16035 -0.14630 -0.14422 -0.14016 RFO step: Lambda0=2.398900938D-06 Lambda=-4.12794833D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.04458475 RMS(Int)= 0.00336254 Iteration 2 RMS(Cart)= 0.00399973 RMS(Int)= 0.00058097 Iteration 3 RMS(Cart)= 0.00001162 RMS(Int)= 0.00058093 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02724 0.00014 0.00000 0.00022 0.00022 2.02746 R2 2.63299 0.00209 0.00000 0.01196 0.01218 2.64516 R3 2.59167 -0.00056 0.00000 -0.00402 -0.00386 2.58781 R4 2.02958 0.00003 0.00000 0.00009 0.00009 2.02967 R5 2.58563 -0.00036 0.00000 -0.00258 -0.00252 2.58311 R6 2.01915 0.00301 0.00000 0.01914 0.01928 2.03844 R7 2.03032 -0.00095 0.00000 -0.01058 -0.01022 2.02009 R8 4.05041 -0.00002 0.00000 0.02305 0.02299 4.07340 R9 4.43225 -0.00002 0.00000 0.01765 0.01752 4.44977 R10 4.82395 0.00085 0.00000 0.00948 0.00943 4.83337 R11 4.53441 -0.00045 0.00000 0.00496 0.00468 4.53909 R12 2.02121 0.00069 0.00000 0.00323 0.00315 2.02436 R13 2.02664 0.00067 0.00000 0.00694 0.00653 2.03317 R14 4.34745 -0.00005 0.00000 -0.04078 -0.04001 4.30745 R15 4.70916 -0.00053 0.00000 -0.05348 -0.05329 4.65587 R16 6.52512 0.00031 0.00000 0.23994 0.23812 6.76324 R17 4.60234 0.00000 0.00000 -0.03640 -0.03646 4.56589 R18 5.21250 0.00043 0.00000 -0.05478 -0.05370 5.15880 R19 2.60123 -0.00232 0.00000 -0.00652 -0.00674 2.59448 R20 2.03416 -0.00191 0.00000 -0.01308 -0.01286 2.02130 R21 2.67447 -0.00165 0.00000 -0.00666 -0.00666 2.66781 R22 2.02445 -0.00126 0.00000 -0.00779 -0.00777 2.01668 R23 2.63759 -0.00054 0.00000 -0.00575 -0.00600 2.63158 R24 2.74171 -0.00085 0.00000 0.00066 0.00066 2.74237 R25 2.73201 0.00032 0.00000 -0.00132 -0.00110 2.73091 R26 2.03930 0.00004 0.00000 0.00037 0.00037 2.03967 R27 2.04890 0.00004 0.00000 -0.00034 -0.00034 2.04855 R28 2.04104 0.00030 0.00000 0.00129 0.00129 2.04232 R29 2.04151 -0.00030 0.00000 -0.00130 -0.00130 2.04021 R30 2.04112 -0.00321 0.00000 -0.02165 -0.01964 2.02147 R31 2.04110 -0.00039 0.00000 -0.00012 -0.00012 2.04098 A1 2.07049 0.00008 0.00000 -0.00003 -0.00020 2.07030 A2 2.07798 0.00040 0.00000 0.00849 0.00838 2.08636 A3 2.10224 -0.00048 0.00000 -0.00437 -0.00423 2.09801 A4 2.06230 -0.00019 0.00000 -0.00202 -0.00205 2.06025 A5 2.12602 0.00010 0.00000 0.00113 0.00121 2.12723 A6 2.07325 0.00003 0.00000 0.00061 0.00056 2.07382 A7 2.09221 0.00023 0.00000 0.00534 0.00532 2.09754 A8 2.09486 0.00092 0.00000 0.01330 0.01350 2.10836 A9 1.78162 -0.00010 0.00000 -0.00043 -0.00038 1.78124 A10 2.25608 -0.00059 0.00000 -0.00784 -0.00836 2.24772 A11 2.00941 -0.00091 0.00000 -0.01034 -0.01072 1.99869 A12 1.50051 -0.00003 0.00000 0.00964 0.00981 1.51032 A13 1.30638 -0.00030 0.00000 -0.02656 -0.02630 1.28008 A14 2.10751 0.00031 0.00000 0.00485 0.00503 2.11253 A15 2.09052 0.00065 0.00000 0.01624 0.01585 2.10637 A16 1.77368 -0.00031 0.00000 0.00301 0.00294 1.77662 A17 2.19952 -0.00047 0.00000 0.00984 0.00969 2.20921 A18 1.05686 -0.00027 0.00000 0.01687 0.01807 1.07493 A19 2.01641 -0.00086 0.00000 -0.01824 -0.01803 1.99838 A20 1.16321 0.00011 0.00000 0.00454 0.00441 1.16762 A21 2.25262 0.00006 0.00000 -0.03629 -0.03605 2.21657 A22 1.64284 -0.00028 0.00000 -0.02913 -0.02885 1.61399 A23 1.72229 0.00046 0.00000 0.02630 0.02445 1.74674 A24 0.88056 0.00002 0.00000 -0.03360 -0.03358 0.84698 A25 1.30425 -0.00027 0.00000 -0.03035 -0.03049 1.27376 A26 1.95230 0.00029 0.00000 -0.00266 -0.00282 1.94948 A27 1.72626 -0.00026 0.00000 -0.02206 -0.02179 1.70447 A28 0.74527 0.00012 0.00000 -0.00221 -0.00219 0.74308 A29 2.37744 0.00092 0.00000 0.00174 0.00134 2.37878 A30 1.31616 0.00028 0.00000 0.01730 0.01761 1.33378 A31 1.47099 -0.00033 0.00000 -0.03594 -0.03572 1.43527 A32 1.72609 0.00064 0.00000 0.01515 0.01509 1.74118 A33 1.26036 -0.00006 0.00000 -0.02072 -0.02041 1.23995 A34 2.18117 -0.00044 0.00000 -0.03007 -0.03029 2.15088 A35 2.06859 -0.00086 0.00000 -0.01801 -0.01815 2.05045 A36 2.07370 -0.00052 0.00000 0.01988 0.01993 2.09363 A37 1.99959 0.00126 0.00000 0.01066 0.01058 2.01017 A38 1.84350 0.00049 0.00000 0.00845 0.00838 1.85188 A39 1.78933 0.00000 0.00000 -0.00262 -0.00190 1.78742 A40 0.70222 0.00000 0.00000 0.00502 0.00486 0.70708 A41 1.69902 0.00049 0.00000 -0.00332 -0.00328 1.69574 A42 1.21079 -0.00005 0.00000 -0.00277 -0.00275 1.20804 A43 2.19388 0.00027 0.00000 0.00430 0.00516 2.19905 A44 2.22513 0.00063 0.00000 0.01828 0.01770 2.24283 A45 1.39884 -0.00042 0.00000 -0.02358 -0.02402 1.37482 A46 1.49210 0.00029 0.00000 -0.00014 0.00109 1.49320 A47 2.06874 0.00036 0.00000 0.00027 0.00118 2.06991 A48 2.15020 -0.00096 0.00000 0.00572 0.00435 2.15456 A49 1.93802 0.00042 0.00000 -0.00678 -0.00641 1.93161 A50 1.97846 -0.00173 0.00000 0.00295 0.00295 1.98141 A51 2.10764 0.00065 0.00000 0.00620 0.00487 2.11251 A52 1.85695 -0.00005 0.00000 -0.00148 -0.00148 1.85547 A53 1.93091 0.00031 0.00000 -0.00075 -0.00075 1.93016 A54 1.93128 -0.00100 0.00000 -0.00064 -0.00064 1.93064 A55 1.91035 0.00006 0.00000 0.00051 0.00051 1.91086 A56 1.92417 0.00040 0.00000 -0.00115 -0.00115 1.92302 A57 1.90966 0.00028 0.00000 0.00336 0.00336 1.91302 A58 1.92751 -0.00066 0.00000 -0.00368 -0.00525 1.92227 A59 1.93714 0.00014 0.00000 -0.00163 0.00093 1.93807 A60 1.83736 0.00085 0.00000 0.00237 0.00260 1.83996 A61 1.91570 0.00067 0.00000 0.00610 0.00576 1.92146 A62 1.91088 -0.00022 0.00000 -0.00503 -0.00501 1.90587 A63 1.93401 -0.00080 0.00000 0.00151 0.00058 1.93459 A64 1.22965 0.00023 0.00000 -0.07959 -0.07941 1.15024 D1 -0.04308 -0.00001 0.00000 0.00146 0.00138 -0.04169 D2 2.87387 -0.00030 0.00000 0.00010 0.00004 2.87391 D3 -2.91117 -0.00004 0.00000 -0.01674 -0.01673 -2.92790 D4 0.00578 -0.00033 0.00000 -0.01810 -0.01807 -0.01229 D5 0.09727 -0.00053 0.00000 -0.03307 -0.03318 0.06409 D6 2.78259 -0.00016 0.00000 -0.01510 -0.01510 2.76749 D7 -1.80341 0.00005 0.00000 -0.01867 -0.01891 -1.82232 D8 -1.84712 -0.00018 0.00000 -0.04700 -0.04681 -1.89393 D9 2.96420 -0.00055 0.00000 -0.01613 -0.01626 2.94795 D10 -0.63366 -0.00018 0.00000 0.00184 0.00182 -0.63183 D11 1.06352 0.00003 0.00000 -0.00172 -0.00198 1.06154 D12 1.01981 -0.00020 0.00000 -0.03006 -0.02988 0.98993 D13 0.57057 0.00024 0.00000 0.00389 0.00394 0.57451 D14 -2.97815 0.00033 0.00000 0.00781 0.00806 -2.97009 D15 -1.00067 0.00048 0.00000 0.00161 0.00213 -0.99854 D16 -0.86212 0.00012 0.00000 -0.01023 -0.01022 -0.87234 D17 -1.53103 0.00035 0.00000 0.04299 0.04201 -1.48901 D18 -2.79703 -0.00008 0.00000 0.00220 0.00226 -2.79477 D19 -0.06256 0.00002 0.00000 0.00611 0.00638 -0.05618 D20 1.91492 0.00016 0.00000 -0.00008 0.00045 1.91537 D21 2.05347 -0.00020 0.00000 -0.01193 -0.01189 2.04157 D22 1.38456 0.00004 0.00000 0.04129 0.04034 1.42490 D23 -0.98098 -0.00023 0.00000 0.02972 0.02970 -0.95128 D24 1.21904 -0.00085 0.00000 0.03845 0.03868 1.25772 D25 0.80313 0.00004 0.00000 0.02775 0.02745 0.83058 D26 -1.46803 0.00090 0.00000 0.01809 0.01898 -1.44905 D27 1.41117 0.00007 0.00000 0.00458 0.00530 1.41647 D28 -0.85999 0.00093 0.00000 -0.00508 -0.00317 -0.86316 D29 -2.47134 -0.00010 0.00000 0.10758 0.10741 -2.36393 D30 1.93843 -0.00032 0.00000 0.07748 0.07752 2.01595 D31 -0.38761 0.00043 0.00000 0.10918 0.11017 -0.27744 D32 1.36807 0.00011 0.00000 0.07116 0.07247 1.44054 D33 1.21699 -0.00003 0.00000 0.06729 0.06782 1.28481 D34 0.08996 -0.00010 0.00000 -0.03402 -0.03392 0.05604 D35 -0.34775 -0.00032 0.00000 -0.03522 -0.03504 -0.38279 D36 0.16540 -0.00035 0.00000 -0.05135 -0.05161 0.11378 D37 -1.57779 -0.00050 0.00000 -0.03029 -0.03009 -1.60788 D38 2.12978 -0.00028 0.00000 -0.02649 -0.02626 2.10352 D39 0.08836 0.00005 0.00000 -0.05136 -0.05139 0.03697 D40 -0.34935 -0.00017 0.00000 -0.05256 -0.05251 -0.40186 D41 0.16379 -0.00020 0.00000 -0.06868 -0.06908 0.09471 D42 -1.57940 -0.00035 0.00000 -0.04762 -0.04755 -1.62695 D43 2.12818 -0.00013 0.00000 -0.04382 -0.04372 2.08445 D44 0.51177 -0.00007 0.00000 -0.02686 -0.02701 0.48476 D45 0.07406 -0.00029 0.00000 -0.02806 -0.02812 0.04593 D46 0.58720 -0.00032 0.00000 -0.04419 -0.04470 0.54250 D47 -1.15599 -0.00047 0.00000 -0.02313 -0.02317 -1.17916 D48 2.55159 -0.00025 0.00000 -0.01933 -0.01934 2.53224 D49 1.81246 0.00018 0.00000 -0.04277 -0.04284 1.76963 D50 1.37476 -0.00004 0.00000 -0.04398 -0.04396 1.33080 D51 1.88790 -0.00007 0.00000 -0.06010 -0.06053 1.82737 D52 0.14471 -0.00022 0.00000 -0.03904 -0.03901 0.10571 D53 -2.43090 -0.00001 0.00000 -0.03524 -0.03517 -2.46607 D54 -1.90446 0.00037 0.00000 -0.01621 -0.01621 -1.92068 D55 -2.34217 0.00015 0.00000 -0.01741 -0.01733 -2.35951 D56 -1.82903 0.00012 0.00000 -0.03354 -0.03390 -1.86293 D57 2.71097 -0.00003 0.00000 -0.01248 -0.01238 2.69859 D58 0.13536 0.00018 0.00000 -0.00868 -0.00855 0.12681 D59 2.74657 0.00090 0.00000 0.02542 0.02528 2.77185 D60 2.40553 0.00016 0.00000 0.03047 0.03053 2.43606 D61 2.64538 0.00092 0.00000 0.00088 0.00125 2.64663 D62 -1.42326 0.00081 0.00000 0.01606 0.01563 -1.40763 D63 1.16483 0.00034 0.00000 0.03231 0.03245 1.19727 D64 1.01785 -0.00005 0.00000 0.06820 0.06877 1.08661 D65 1.24149 -0.00023 0.00000 0.06442 0.06463 1.30612 D66 1.26790 0.00045 0.00000 0.08206 0.08270 1.35061 D67 -1.04793 -0.00012 0.00000 0.05568 0.05649 -0.99144 D68 2.62279 0.00006 0.00000 0.05756 0.05821 2.68099 D69 -3.13739 -0.00027 0.00000 -0.13437 -0.13436 3.01143 D70 -1.06392 -0.00006 0.00000 -0.13504 -0.13504 -1.19896 D71 1.05552 -0.00017 0.00000 -0.13173 -0.13174 0.92379 D72 -1.42243 -0.00042 0.00000 0.05937 0.05992 -1.36252 D73 0.70630 0.00008 0.00000 0.06349 0.06425 0.77055 D74 2.79980 -0.00030 0.00000 0.06584 0.06701 2.86681 D75 -1.10145 0.00035 0.00000 0.00095 0.00301 -1.09844 D76 1.03416 0.00007 0.00000 -0.00062 0.00094 1.03509 D77 -3.13638 -0.00029 0.00000 -0.00190 -0.00115 -3.13753 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.258050 0.001800 NO RMS Displacement 0.046209 0.001200 NO Predicted change in Energy=-1.243372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230719 1.509490 0.067551 2 1 0 -2.241994 1.581652 -0.283443 3 6 0 -0.477223 0.383881 -0.285407 4 1 0 -0.956797 -0.383820 -0.863540 5 6 0 -0.613027 2.619163 0.579769 6 1 0 -1.158659 3.543776 0.684443 7 1 0 0.229442 2.525089 1.231018 8 6 0 0.882505 0.353435 -0.148689 9 1 0 1.369690 0.881168 0.646119 10 1 0 1.458563 -0.452873 -0.567739 11 6 0 0.705516 3.183629 -1.029334 12 6 0 1.517592 2.143627 -1.408671 13 1 0 1.115444 3.911786 -0.361619 14 1 0 2.477181 2.051596 -0.950856 15 8 0 -0.278553 3.669698 -1.917235 16 8 0 1.534107 1.612820 -2.696008 17 6 0 0.244476 4.578622 -2.920367 18 1 0 -0.565463 4.770212 -3.607597 19 1 0 0.559256 5.510075 -2.463784 20 1 0 1.078129 4.130589 -3.442201 21 6 0 0.328889 1.098609 -3.305478 22 1 0 0.105468 0.116588 -2.916476 23 1 0 -0.497368 1.757002 -3.137810 24 1 0 0.550689 1.021028 -4.359648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072885 0.000000 3 C 1.399760 2.132856 0.000000 4 H 2.127577 2.418951 1.074055 0.000000 5 C 1.369411 2.115443 2.400720 3.349511 0.000000 6 H 2.126986 2.441382 3.374892 4.226465 1.078693 7 H 2.125364 3.048224 2.717295 3.775724 1.068986 8 C 2.418458 3.359936 1.366923 2.106559 2.810834 9 H 2.737090 3.794606 2.127469 3.048247 2.637461 10 H 3.389203 4.232521 2.127706 2.434385 3.878874 11 C 2.784763 3.436641 3.129039 3.939222 2.155548 12 C 3.183484 3.964397 2.887510 3.578793 2.952891 13 H 3.385218 4.087546 3.871499 4.795659 2.354718 14 H 3.883240 4.789249 3.457253 4.210829 3.494901 15 O 3.084233 3.299138 3.674088 4.242794 2.729565 16 O 3.910524 4.481114 3.371459 3.680912 4.043961 17 C 4.530279 4.702949 5.005968 5.504492 4.101919 18 H 4.957982 4.901803 5.503147 5.852097 4.707791 19 H 5.061260 5.294657 5.665463 6.292630 4.358306 20 H 4.951696 5.243858 5.140261 5.583037 4.617429 21 C 3.738786 3.996932 3.206475 3.132674 4.277199 22 H 3.553869 3.819667 2.708043 2.365029 4.359226 23 H 3.297484 3.349907 3.165765 3.156976 3.817996 24 H 4.797093 4.972809 4.249941 4.058187 5.320349 6 7 8 9 10 6 H 0.000000 7 H 1.806459 0.000000 8 C 3.877981 2.654461 0.000000 9 H 3.671989 2.084406 1.071248 0.000000 10 H 4.938726 3.689786 1.075908 1.805828 0.000000 11 C 2.557711 2.401981 2.969320 2.923970 3.742231 12 C 3.674760 2.961892 2.279403 2.416163 2.729919 13 H 2.530064 2.290070 3.572319 3.203876 4.382974 14 H 4.256776 3.168139 2.463780 2.268649 2.730700 15 O 2.749395 3.388169 3.933626 4.130786 4.672719 16 O 4.733607 4.237443 2.915385 3.425224 2.966870 17 C 4.004292 4.631547 5.093279 5.259002 5.685491 18 H 4.503069 5.393018 5.793839 6.079768 6.373227 19 H 4.090098 4.761353 5.661721 5.635165 6.321430 20 H 4.730408 5.013669 5.015215 5.230497 5.423594 21 C 4.910306 4.756526 3.290455 4.092147 3.343422 22 H 5.129352 4.797704 2.884533 3.856802 2.769786 23 H 4.270771 4.494983 3.578952 4.309422 3.913371 24 H 5.893131 5.798358 4.276443 5.074252 4.168356 11 12 13 14 15 11 C 0.000000 12 C 1.372942 0.000000 13 H 1.069625 2.093902 0.000000 14 H 2.103915 1.067181 2.379461 0.000000 15 O 1.411745 2.411155 2.102803 3.338595 0.000000 16 O 2.435530 1.392575 3.303013 2.031617 2.850083 17 C 2.394696 3.136120 2.783963 3.905100 1.451198 18 H 3.283301 4.009157 3.754825 4.868965 2.037343 19 H 2.737040 3.655768 2.698698 4.234202 2.094666 20 H 2.618683 2.876871 3.088568 3.533604 2.092493 21 C 3.109660 2.470415 4.147160 3.326798 2.984410 22 H 3.650768 2.894211 4.685176 3.637710 3.710869 23 H 2.815647 2.683182 3.866717 3.703714 2.279494 24 H 3.973891 3.302029 4.965851 4.048865 3.697091 16 17 18 19 20 16 O 0.000000 17 C 3.241831 0.000000 18 H 3.899784 1.079347 0.000000 19 H 4.024035 1.084048 1.766549 0.000000 20 H 2.665311 1.080751 1.771403 1.769043 0.000000 21 C 1.445136 3.502274 3.791016 4.496949 3.126172 22 H 2.080463 4.464201 4.752264 5.431442 4.163491 23 H 2.083955 2.925604 3.050373 3.956808 2.865094 24 H 2.021145 3.849906 3.983436 4.872979 3.284703 21 22 23 24 21 C 0.000000 22 H 1.079632 0.000000 23 H 1.069717 1.761635 0.000000 24 H 1.080041 1.760392 1.770020 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.704275 1.067687 0.874338 2 1 0 1.571414 1.346393 1.901836 3 6 0 2.130498 -0.233212 0.582234 4 1 0 2.345634 -0.890569 1.403935 5 6 0 1.181091 1.859323 -0.113021 6 1 0 0.690848 2.786748 0.138224 7 1 0 1.564434 1.816105 -1.109972 8 6 0 2.029933 -0.760731 -0.674782 9 1 0 2.132453 -0.142044 -1.543279 10 1 0 2.214221 -1.806535 -0.847723 11 6 0 -0.541415 0.722944 -0.735921 12 6 0 -0.202981 -0.560554 -1.086728 13 1 0 -0.655549 1.436411 -1.524614 14 1 0 0.026144 -0.767321 -2.108308 15 8 0 -1.341746 0.954475 0.403766 16 8 0 -0.725115 -1.690110 -0.461633 17 6 0 -2.759384 0.754640 0.166397 18 1 0 -3.241390 0.828954 1.129277 19 1 0 -3.147605 1.522903 -0.492554 20 1 0 -2.939207 -0.219204 -0.266402 21 6 0 -0.594179 -1.879754 0.965009 22 1 0 0.401280 -2.222159 1.204645 23 1 0 -0.808921 -0.975156 1.494048 24 1 0 -1.305893 -2.651509 1.218675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6919610 1.1873518 0.8967651 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.4322007561 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083123871 A.U. after 12 cycles Convg = 0.5672D-08 -V/T = 2.0025 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 0.002133855 -0.001008863 0.000513123 2 1 0.000379385 0.000417966 -0.000383057 3 6 -0.000739900 0.000015431 0.000770653 4 1 -0.000022175 0.000216469 -0.000201279 5 6 -0.006007506 0.003684277 -0.000451217 6 1 0.000944995 -0.003985214 -0.000451535 7 1 0.002189657 -0.001102819 0.000883196 8 6 0.001244326 -0.001197845 0.001412622 9 1 -0.000692898 -0.000005032 0.000193431 10 1 -0.001653932 0.000532767 0.000455712 11 6 0.003171391 0.000179087 0.000982123 12 6 -0.002020467 0.002681803 -0.003104941 13 1 0.000363286 0.002421292 0.002182827 14 1 0.001340361 0.000082118 0.000579607 15 8 -0.000276494 -0.000610198 -0.001098204 16 8 -0.000192162 -0.000770066 -0.001495951 17 6 0.000246780 -0.000521040 -0.000097172 18 1 0.000058693 0.000290233 0.000124693 19 1 0.000328563 -0.000222966 0.000025626 20 1 -0.000245536 -0.000337954 -0.000091632 21 6 0.003474906 -0.003515531 -0.001148893 22 1 -0.000199728 0.000104884 -0.000565577 23 1 -0.003601923 0.002108553 0.000836143 24 1 -0.000223477 0.000542650 0.000129702 ------------------------------------------------------------------- Cartesian Forces: Max 0.006007506 RMS 0.001601525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003747125 RMS 0.000699942 Search for a saddle point. Step number 67 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04729 -0.00009 0.00262 0.00536 0.00670 Eigenvalues --- 0.01137 0.01221 0.01402 0.01750 0.01841 Eigenvalues --- 0.01960 0.02100 0.02350 0.02576 0.02971 Eigenvalues --- 0.03281 0.03743 0.04360 0.05102 0.05253 Eigenvalues --- 0.06422 0.06823 0.06898 0.07732 0.08284 Eigenvalues --- 0.08920 0.09580 0.09667 0.10501 0.10702 Eigenvalues --- 0.11202 0.12022 0.12211 0.13415 0.14022 Eigenvalues --- 0.14582 0.14931 0.15223 0.16671 0.17357 Eigenvalues --- 0.21404 0.22190 0.27482 0.27844 0.29158 Eigenvalues --- 0.29759 0.30519 0.31002 0.32047 0.33486 Eigenvalues --- 0.34170 0.34926 0.37650 0.37845 0.39449 Eigenvalues --- 0.39772 0.39982 0.40323 0.40465 0.41175 Eigenvalues --- 0.42948 0.44042 0.46225 0.49951 0.77638 Eigenvalues --- 2.34858 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.43529 -0.32673 -0.32417 -0.26891 -0.24616 D6 D10 R16 R15 R17 1 -0.22558 -0.16162 -0.15382 -0.13969 -0.13869 RFO step: Lambda0=6.739686395D-05 Lambda=-1.20231675D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06615498 RMS(Int)= 0.00236908 Iteration 2 RMS(Cart)= 0.00235592 RMS(Int)= 0.00083348 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00083347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02746 -0.00020 0.00000 0.00024 0.00024 2.02770 R2 2.64516 -0.00127 0.00000 -0.01309 -0.01193 2.63323 R3 2.58781 -0.00089 0.00000 0.00414 0.00455 2.59236 R4 2.02967 -0.00004 0.00000 -0.00027 -0.00027 2.02940 R5 2.58311 -0.00042 0.00000 0.00217 0.00296 2.58607 R6 2.03844 -0.00364 0.00000 -0.01838 -0.01750 2.02094 R7 2.02009 0.00186 0.00000 0.01139 0.01156 2.03165 R8 4.07340 0.00071 0.00000 -0.04596 -0.04686 4.02653 R9 4.44977 0.00062 0.00000 0.01228 0.01180 4.46158 R10 4.83337 -0.00001 0.00000 -0.04735 -0.04744 4.78594 R11 4.53909 0.00058 0.00000 -0.03179 -0.03185 4.50723 R12 2.02436 -0.00032 0.00000 0.00007 0.00048 2.02484 R13 2.03317 -0.00126 0.00000 -0.00758 -0.00722 2.02595 R14 4.30745 0.00067 0.00000 0.01133 0.01049 4.31793 R15 4.65587 0.00077 0.00000 -0.01792 -0.01854 4.63733 R16 6.76324 0.00082 0.00000 0.09731 0.09644 6.85968 R17 4.56589 0.00045 0.00000 0.05753 0.05816 4.62405 R18 5.15880 0.00005 0.00000 0.01770 0.01764 5.17644 R19 2.59448 -0.00064 0.00000 0.01211 0.01092 2.60540 R20 2.02130 0.00279 0.00000 0.01384 0.01446 2.03576 R21 2.66781 0.00015 0.00000 0.01246 0.01246 2.68027 R22 2.01668 0.00102 0.00000 0.00438 0.00524 2.02192 R23 2.63158 0.00216 0.00000 -0.00342 -0.00255 2.62903 R24 2.74237 -0.00033 0.00000 -0.00202 -0.00202 2.74034 R25 2.73091 0.00040 0.00000 0.00143 0.00274 2.73365 R26 2.03967 -0.00007 0.00000 0.00001 0.00001 2.03968 R27 2.04855 -0.00009 0.00000 0.00040 0.00040 2.04895 R28 2.04232 -0.00001 0.00000 -0.00062 -0.00062 2.04170 R29 2.04021 -0.00026 0.00000 -0.00099 -0.00099 2.03922 R30 2.02147 0.00375 0.00000 0.01829 0.01863 2.04010 R31 2.04098 -0.00021 0.00000 0.00062 0.00062 2.04161 A1 2.07030 -0.00021 0.00000 0.00021 0.00044 2.07073 A2 2.08636 -0.00076 0.00000 -0.00923 -0.00891 2.07745 A3 2.09801 0.00097 0.00000 0.00728 0.00662 2.10463 A4 2.06025 0.00003 0.00000 0.00467 0.00476 2.06501 A5 2.12723 -0.00023 0.00000 -0.00575 -0.00603 2.12120 A6 2.07382 0.00017 0.00000 0.00025 0.00039 2.07421 A7 2.09754 -0.00005 0.00000 -0.00661 -0.00602 2.09152 A8 2.10836 -0.00079 0.00000 -0.01923 -0.01906 2.08930 A9 1.78124 -0.00022 0.00000 0.02124 0.02036 1.80160 A10 2.24772 0.00043 0.00000 0.01945 0.01741 2.26513 A11 1.99869 0.00081 0.00000 0.01474 0.01384 2.01254 A12 1.51032 0.00014 0.00000 0.02650 0.02669 1.53700 A13 1.28008 -0.00022 0.00000 -0.01697 -0.01642 1.26366 A14 2.11253 -0.00012 0.00000 -0.00182 -0.00287 2.10967 A15 2.10637 -0.00054 0.00000 -0.01990 -0.01900 2.08737 A16 1.77662 0.00008 0.00000 -0.00991 -0.01130 1.76532 A17 2.20921 0.00023 0.00000 0.00220 -0.00055 2.20867 A18 1.07493 -0.00028 0.00000 -0.03484 -0.03189 1.04304 A19 1.99838 0.00063 0.00000 0.01533 0.01524 2.01362 A20 1.16762 -0.00009 0.00000 0.04740 0.04894 1.21656 A21 2.21657 0.00000 0.00000 -0.03827 -0.03998 2.17659 A22 1.61399 0.00024 0.00000 -0.01614 -0.01583 1.59816 A23 1.74674 -0.00010 0.00000 0.06506 0.06422 1.81096 A24 0.84698 0.00025 0.00000 -0.02539 -0.02515 0.82183 A25 1.27376 0.00044 0.00000 -0.02020 -0.01987 1.25389 A26 1.94948 0.00032 0.00000 0.01859 0.01671 1.96619 A27 1.70447 0.00043 0.00000 -0.01637 -0.01557 1.68889 A28 0.74308 -0.00018 0.00000 0.00921 0.00926 0.75235 A29 2.37878 -0.00057 0.00000 0.01712 0.01305 2.39182 A30 1.33378 -0.00052 0.00000 0.04787 0.04760 1.38138 A31 1.43527 0.00120 0.00000 -0.03773 -0.03655 1.39872 A32 1.74118 0.00007 0.00000 0.04334 0.04250 1.78367 A33 1.23995 -0.00022 0.00000 0.00297 0.00313 1.24308 A34 2.15088 0.00100 0.00000 -0.01668 -0.01662 2.13426 A35 2.05045 0.00158 0.00000 0.01399 0.01387 2.06431 A36 2.09363 -0.00161 0.00000 -0.01964 -0.01909 2.07454 A37 2.01017 0.00005 0.00000 -0.00791 -0.00846 2.00171 A38 1.85188 -0.00031 0.00000 -0.01591 -0.01697 1.83491 A39 1.78742 0.00003 0.00000 0.01981 0.02040 1.80782 A40 0.70708 -0.00017 0.00000 -0.00203 -0.00199 0.70509 A41 1.69574 -0.00033 0.00000 -0.04513 -0.04561 1.65013 A42 1.20804 0.00000 0.00000 0.01377 0.01460 1.22264 A43 2.19905 -0.00008 0.00000 0.03064 0.03007 2.22912 A44 2.24283 -0.00061 0.00000 -0.01622 -0.01809 2.22474 A45 1.37482 0.00018 0.00000 -0.03365 -0.03343 1.34138 A46 1.49320 0.00007 0.00000 0.03526 0.03610 1.52930 A47 2.06991 -0.00007 0.00000 0.00229 0.00204 2.07195 A48 2.15456 0.00031 0.00000 0.00316 0.00314 2.15769 A49 1.93161 -0.00004 0.00000 0.00048 0.00097 1.93259 A50 1.98141 -0.00181 0.00000 -0.00416 -0.00416 1.97725 A51 2.11251 -0.00001 0.00000 0.01755 0.01584 2.12835 A52 1.85547 0.00031 0.00000 0.00139 0.00139 1.85686 A53 1.93016 0.00004 0.00000 0.00077 0.00077 1.93093 A54 1.93064 -0.00046 0.00000 0.00189 0.00188 1.93252 A55 1.91086 0.00003 0.00000 -0.00140 -0.00140 1.90946 A56 1.92302 0.00001 0.00000 -0.00027 -0.00028 1.92274 A57 1.91302 0.00008 0.00000 -0.00228 -0.00228 1.91074 A58 1.92227 0.00053 0.00000 -0.00279 -0.00226 1.92001 A59 1.93807 -0.00061 0.00000 -0.00049 -0.00263 1.93543 A60 1.83996 0.00029 0.00000 0.00292 0.00353 1.84349 A61 1.92146 -0.00021 0.00000 -0.00027 0.00088 1.92233 A62 1.90587 0.00003 0.00000 0.00055 0.00051 1.90638 A63 1.93459 0.00001 0.00000 0.00017 0.00007 1.93466 A64 1.15024 0.00074 0.00000 0.05942 0.05850 1.20873 D1 -0.04169 -0.00006 0.00000 -0.00895 -0.00904 -0.05073 D2 2.87391 -0.00017 0.00000 -0.01309 -0.01336 2.86055 D3 -2.92790 0.00004 0.00000 0.00007 0.00037 -2.92753 D4 -0.01229 -0.00007 0.00000 -0.00407 -0.00395 -0.01624 D5 0.06409 0.00050 0.00000 0.00960 0.00931 0.07340 D6 2.76749 0.00063 0.00000 -0.01613 -0.01565 2.75184 D7 -1.82232 -0.00031 0.00000 -0.00549 -0.00560 -1.82792 D8 -1.89393 -0.00007 0.00000 -0.04409 -0.04447 -1.93840 D9 2.94795 0.00049 0.00000 0.00190 0.00125 2.94919 D10 -0.63183 0.00062 0.00000 -0.02383 -0.02372 -0.65555 D11 1.06154 -0.00033 0.00000 -0.01319 -0.01367 1.04787 D12 0.98993 -0.00009 0.00000 -0.05179 -0.05254 0.93739 D13 0.57451 -0.00002 0.00000 0.01511 0.01519 0.58970 D14 -2.97009 0.00005 0.00000 -0.00015 -0.00012 -2.97020 D15 -0.99854 -0.00002 0.00000 -0.00809 -0.00781 -1.00635 D16 -0.87234 0.00006 0.00000 -0.04866 -0.04884 -0.92117 D17 -1.48901 0.00006 0.00000 0.07429 0.07514 -1.41388 D18 -2.79477 -0.00015 0.00000 0.01148 0.01139 -2.78338 D19 -0.05618 -0.00008 0.00000 -0.00378 -0.00392 -0.06010 D20 1.91537 -0.00015 0.00000 -0.01171 -0.01161 1.90376 D21 2.04157 -0.00007 0.00000 -0.05228 -0.05264 1.98894 D22 1.42490 -0.00007 0.00000 0.07067 0.07134 1.49623 D23 -0.95128 0.00090 0.00000 0.09305 0.09328 -0.85800 D24 1.25772 -0.00058 0.00000 0.06890 0.06922 1.32694 D25 0.83058 0.00011 0.00000 0.08244 0.08191 0.91249 D26 -1.44905 -0.00010 0.00000 0.07602 0.07591 -1.37315 D27 1.41647 -0.00023 0.00000 -0.01755 -0.01748 1.39899 D28 -0.86316 -0.00044 0.00000 -0.02398 -0.02349 -0.88665 D29 -2.36393 -0.00007 0.00000 0.07724 0.07765 -2.28628 D30 2.01595 0.00025 0.00000 0.08890 0.08569 2.10164 D31 -0.27744 -0.00060 0.00000 0.02418 0.02406 -0.25338 D32 1.44054 -0.00037 0.00000 -0.02407 -0.02551 1.41504 D33 1.28481 -0.00024 0.00000 -0.01660 -0.01808 1.26673 D34 0.05604 -0.00033 0.00000 -0.09497 -0.09520 -0.03916 D35 -0.38279 -0.00015 0.00000 -0.07613 -0.07553 -0.45831 D36 0.11378 -0.00019 0.00000 -0.12505 -0.12477 -0.01098 D37 -1.60788 0.00002 0.00000 -0.06758 -0.06720 -1.67508 D38 2.10352 -0.00036 0.00000 -0.07991 -0.08034 2.02318 D39 0.03697 -0.00073 0.00000 -0.15079 -0.15145 -0.11449 D40 -0.40186 -0.00055 0.00000 -0.13195 -0.13178 -0.53364 D41 0.09471 -0.00059 0.00000 -0.18087 -0.18102 -0.08631 D42 -1.62695 -0.00038 0.00000 -0.12341 -0.12346 -1.75041 D43 2.08445 -0.00076 0.00000 -0.13573 -0.13660 1.94785 D44 0.48476 0.00003 0.00000 -0.07094 -0.07152 0.41324 D45 0.04593 0.00020 0.00000 -0.05210 -0.05185 -0.00592 D46 0.54250 0.00016 0.00000 -0.10102 -0.10109 0.44142 D47 -1.17916 0.00037 0.00000 -0.04355 -0.04353 -1.22269 D48 2.53224 -0.00001 0.00000 -0.05588 -0.05667 2.47558 D49 1.76963 -0.00015 0.00000 -0.04592 -0.04620 1.72343 D50 1.33080 0.00003 0.00000 -0.02708 -0.02653 1.30427 D51 1.82737 -0.00001 0.00000 -0.07600 -0.07577 1.75160 D52 0.10571 0.00020 0.00000 -0.01853 -0.01821 0.08750 D53 -2.46607 -0.00018 0.00000 -0.03086 -0.03134 -2.49742 D54 -1.92068 -0.00007 0.00000 -0.07451 -0.07457 -1.99525 D55 -2.35951 0.00010 0.00000 -0.05567 -0.05490 -2.41440 D56 -1.86293 0.00007 0.00000 -0.10459 -0.10414 -1.96707 D57 2.69859 0.00028 0.00000 -0.04712 -0.04658 2.65201 D58 0.12681 -0.00011 0.00000 -0.05945 -0.05972 0.06709 D59 2.77185 0.00028 0.00000 -0.01828 -0.01804 2.75381 D60 2.43606 0.00080 0.00000 -0.00142 -0.00074 2.43532 D61 2.64663 0.00090 0.00000 -0.04580 -0.04580 2.60083 D62 -1.40763 0.00021 0.00000 -0.01692 -0.01776 -1.42539 D63 1.19727 0.00076 0.00000 -0.03820 -0.03828 1.15899 D64 1.08661 -0.00043 0.00000 0.08277 0.08349 1.17010 D65 1.30612 -0.00051 0.00000 0.04794 0.04730 1.35342 D66 1.35061 -0.00079 0.00000 0.09511 0.09562 1.44623 D67 -0.99144 -0.00022 0.00000 0.08489 0.08644 -0.90500 D68 2.68099 -0.00056 0.00000 0.07297 0.07397 2.75497 D69 3.01143 0.00056 0.00000 0.08104 0.08104 3.09247 D70 -1.19896 0.00079 0.00000 0.08059 0.08059 -1.11837 D71 0.92379 0.00061 0.00000 0.07950 0.07950 1.00329 D72 -1.36252 -0.00047 0.00000 -0.12304 -0.12206 -1.48457 D73 0.77055 -0.00078 0.00000 -0.12562 -0.12426 0.64629 D74 2.86681 -0.00093 0.00000 -0.12391 -0.12348 2.74333 D75 -1.09844 0.00028 0.00000 0.07767 0.07774 -1.02071 D76 1.03509 0.00040 0.00000 0.07362 0.07370 1.10879 D77 -3.13753 0.00030 0.00000 0.07424 0.07497 -3.06257 Item Value Threshold Converged? Maximum Force 0.003747 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.241718 0.001800 NO RMS Displacement 0.066163 0.001200 NO Predicted change in Energy=-8.132468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216215 1.464034 0.038350 2 1 0 -2.216859 1.494776 -0.347810 3 6 0 -0.426517 0.350355 -0.240549 4 1 0 -0.864875 -0.459477 -0.793087 5 6 0 -0.650175 2.619846 0.513303 6 1 0 -1.229903 3.517475 0.556532 7 1 0 0.166046 2.565808 1.210948 8 6 0 0.931145 0.374911 -0.070513 9 1 0 1.376326 0.948518 0.717462 10 1 0 1.525867 -0.436853 -0.440261 11 6 0 0.711162 3.166670 -1.031959 12 6 0 1.514732 2.118389 -1.427244 13 1 0 1.125662 3.904086 -0.364924 14 1 0 2.490259 2.027924 -0.997164 15 8 0 -0.257797 3.666453 -1.939161 16 8 0 1.485545 1.563703 -2.702773 17 6 0 0.290187 4.594160 -2.909698 18 1 0 -0.522571 4.862291 -3.567367 19 1 0 0.664399 5.485003 -2.417778 20 1 0 1.087837 4.131566 -3.472791 21 6 0 0.252535 1.123341 -3.317895 22 1 0 0.024009 0.115659 -3.006723 23 1 0 -0.562080 1.784641 -3.063796 24 1 0 0.438425 1.133563 -4.382105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073012 0.000000 3 C 1.393445 2.127565 0.000000 4 H 2.124763 2.417692 1.073910 0.000000 5 C 1.371817 2.112297 2.401854 3.351862 0.000000 6 H 2.117857 2.425536 3.363245 4.215549 1.069435 7 H 2.121210 3.042215 2.714075 3.772439 1.075102 8 C 2.410227 3.352749 1.368488 2.108081 2.807338 9 H 2.729142 3.787371 2.127399 3.047489 2.634715 10 H 3.370675 4.212806 2.114564 2.416743 3.871415 11 C 2.785555 3.440436 3.138833 3.961047 2.130749 12 C 3.167684 3.934316 2.881429 3.565119 2.950255 13 H 3.406005 4.120378 3.879914 4.815209 2.360965 14 H 3.889500 4.781513 3.448809 4.181595 3.534715 15 O 3.111232 3.329640 3.729645 4.324965 2.695168 16 O 3.850090 4.388439 3.345256 3.642064 4.002485 17 C 4.556086 4.738642 5.064375 5.599415 4.061913 18 H 5.003048 4.957450 5.606649 6.011240 4.657973 19 H 5.073211 5.339319 5.682871 6.349420 4.304471 20 H 4.975188 5.257298 5.199828 5.663177 4.603796 21 C 3.679358 3.880370 3.244792 3.182542 4.210996 22 H 3.553695 3.740759 2.812432 2.453790 4.372192 23 H 3.186533 3.193570 3.169586 3.206847 3.674366 24 H 4.731540 4.843195 4.302792 4.137320 5.230593 6 7 8 9 10 6 H 0.000000 7 H 1.811796 0.000000 8 C 3.865103 2.650952 0.000000 9 H 3.663040 2.079406 1.071502 0.000000 10 H 4.921846 3.686675 1.072086 1.811612 0.000000 11 C 2.532608 2.385125 2.960860 2.902261 3.741555 12 C 3.664128 2.996530 2.284952 2.446941 2.739255 13 H 2.558757 2.279303 3.546772 3.157495 4.359999 14 H 4.297946 3.250699 2.453971 2.312123 2.704685 15 O 2.682474 3.363666 3.967326 4.137049 4.718610 16 O 4.670541 4.250000 2.940983 3.476837 3.020399 17 C 3.935057 4.594490 5.125803 5.256110 5.738999 18 H 4.394928 5.346056 5.871785 6.105996 6.485046 19 H 4.038077 4.683770 5.629729 5.560240 6.302466 20 H 4.688760 5.023814 5.070750 5.270033 5.500779 21 C 4.789643 4.753799 3.400904 4.192562 3.512315 22 H 5.083447 4.879770 3.084062 4.048700 3.024496 23 H 4.068841 4.406111 3.629986 4.330639 4.022126 24 H 5.732057 5.779944 4.405468 5.188399 4.380282 11 12 13 14 15 11 C 0.000000 12 C 1.378720 0.000000 13 H 1.077278 2.113910 0.000000 14 H 2.112614 1.069955 2.404545 0.000000 15 O 1.418337 2.408407 2.109182 3.335258 0.000000 16 O 2.441473 1.391224 3.327529 2.033237 2.836177 17 C 2.396006 3.134744 2.765880 3.883769 1.450127 18 H 3.290216 4.032336 3.726992 4.869981 2.037446 19 H 2.701360 3.610861 2.631781 4.159723 2.094431 20 H 2.651522 2.901618 3.116411 3.538477 2.092626 21 C 3.100167 2.481496 4.149088 3.348353 2.937476 22 H 3.698722 2.954309 4.748149 3.711802 3.718500 23 H 2.767582 2.665116 3.824190 3.694175 2.213280 24 H 3.928280 3.295379 4.928066 4.058044 3.587231 16 17 18 19 20 16 O 0.000000 17 C 3.264256 0.000000 18 H 3.957365 1.079352 0.000000 19 H 4.016478 1.084260 1.765849 0.000000 20 H 2.710170 1.080422 1.770966 1.767525 0.000000 21 C 1.446584 3.494943 3.826588 4.472576 3.125882 22 H 2.079737 4.487453 4.810779 5.439376 4.180486 23 H 2.090914 2.939984 3.118826 3.951489 2.897855 24 H 2.025249 3.763733 3.935826 4.779610 3.199470 21 22 23 24 21 C 0.000000 22 H 1.079109 0.000000 23 H 1.079575 1.769819 0.000000 24 H 1.080372 1.760552 1.778441 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.682402 1.044670 0.904173 2 1 0 1.540670 1.255859 1.946605 3 6 0 2.173442 -0.206591 0.536864 4 1 0 2.437406 -0.898574 1.314531 5 6 0 1.099630 1.866602 -0.026787 6 1 0 0.571396 2.740369 0.291320 7 1 0 1.497811 1.908033 -1.024574 8 6 0 2.076187 -0.664349 -0.749122 9 1 0 2.141191 0.010048 -1.579229 10 1 0 2.317432 -1.685920 -0.967208 11 6 0 -0.545296 0.711989 -0.734729 12 6 0 -0.182649 -0.572300 -1.081076 13 1 0 -0.675702 1.435403 -1.522253 14 1 0 0.035451 -0.786018 -2.106532 15 8 0 -1.383407 0.906221 0.392889 16 8 0 -0.654912 -1.708040 -0.431024 17 6 0 -2.789773 0.702712 0.103774 18 1 0 -3.314110 0.827436 1.038928 19 1 0 -3.143857 1.439286 -0.608760 20 1 0 -2.959705 -0.289308 -0.289078 21 6 0 -0.583077 -1.852709 1.006514 22 1 0 0.383072 -2.240300 1.290775 23 1 0 -0.764173 -0.908701 1.497975 24 1 0 -1.345526 -2.573201 1.264907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7164073 1.1704036 0.8988196 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.3518815334 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083376173 A.U. after 13 cycles Convg = 0.8947D-08 -V/T = 2.0025 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 -0.002677969 -0.000006201 -0.001103851 2 1 -0.000183794 -0.000249201 -0.000126151 3 6 -0.000465481 0.001008015 -0.000052335 4 1 -0.000010024 0.000116160 -0.000323073 5 6 0.004497238 -0.003118305 0.001302912 6 1 -0.001348538 0.002206217 0.000473314 7 1 -0.001693950 0.000770581 -0.000761185 8 6 0.000242559 0.000485023 -0.000740782 9 1 0.000381467 0.000027689 -0.000551350 10 1 0.001796019 -0.000761784 0.000287902 11 6 -0.000734166 0.001589407 0.001382721 12 6 -0.001124356 -0.000550484 0.001171164 13 1 0.000124141 -0.002172697 -0.002136176 14 1 -0.000552262 0.000017045 -0.000928243 15 8 0.000670005 0.001729441 0.000901138 16 8 0.001694100 0.001331054 0.000140092 17 6 -0.000231339 -0.000359776 -0.000107789 18 1 0.000001722 0.000032868 0.000023960 19 1 0.000189746 -0.000160159 -0.000015950 20 1 0.000235149 -0.000570066 -0.000073914 21 6 -0.002996419 0.001760963 0.002178675 22 1 -0.000106416 -0.000747027 0.000200378 23 1 0.002477849 -0.002801044 -0.001620560 24 1 -0.000185281 0.000422280 0.000479101 ------------------------------------------------------------------- Cartesian Forces: Max 0.004497238 RMS 0.001291346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003321404 RMS 0.000625437 Search for a saddle point. Step number 68 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 54 55 58 60 61 62 63 64 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04706 -0.00073 0.00201 0.00373 0.00579 Eigenvalues --- 0.01040 0.01256 0.01425 0.01727 0.01794 Eigenvalues --- 0.02008 0.02032 0.02346 0.02583 0.02982 Eigenvalues --- 0.03304 0.03770 0.04418 0.05051 0.05171 Eigenvalues --- 0.06445 0.06699 0.06880 0.07745 0.08421 Eigenvalues --- 0.08826 0.09641 0.09782 0.10503 0.10708 Eigenvalues --- 0.11201 0.12256 0.12337 0.13590 0.14033 Eigenvalues --- 0.14593 0.14974 0.15284 0.16605 0.17436 Eigenvalues --- 0.21376 0.22185 0.27481 0.28086 0.29556 Eigenvalues --- 0.29888 0.30497 0.30986 0.32254 0.33450 Eigenvalues --- 0.34189 0.34874 0.37616 0.37854 0.39445 Eigenvalues --- 0.39778 0.39969 0.40323 0.40470 0.41136 Eigenvalues --- 0.42886 0.44059 0.46230 0.49836 0.77218 Eigenvalues --- 2.34775 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.44075 -0.33408 -0.32599 -0.25771 -0.24426 D6 D10 R16 D57 R17 1 -0.22506 -0.15996 -0.14697 -0.14303 -0.14134 RFO step: Lambda0=3.144025623D-05 Lambda=-1.20028208D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.07505793 RMS(Int)= 0.00566112 Iteration 2 RMS(Cart)= 0.00601677 RMS(Int)= 0.00066544 Iteration 3 RMS(Cart)= 0.00004558 RMS(Int)= 0.00066471 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02770 0.00021 0.00000 0.00062 0.00062 2.02831 R2 2.63323 0.00075 0.00000 0.00531 0.00584 2.63907 R3 2.59236 0.00159 0.00000 -0.00018 0.00029 2.59265 R4 2.02940 0.00008 0.00000 -0.00019 -0.00019 2.02921 R5 2.58607 0.00150 0.00000 0.00307 0.00315 2.58922 R6 2.02094 0.00245 0.00000 0.01598 0.01618 2.03712 R7 2.03165 -0.00123 0.00000 -0.01234 -0.01195 2.01970 R8 4.02653 -0.00032 0.00000 0.05758 0.05747 4.08400 R9 4.46158 0.00008 0.00000 0.09696 0.09693 4.55851 R10 4.78594 0.00031 0.00000 0.07418 0.07446 4.86040 R11 4.50723 -0.00028 0.00000 0.03258 0.03224 4.53947 R12 2.02484 -0.00006 0.00000 -0.00067 0.00008 2.02493 R13 2.02595 0.00112 0.00000 0.01115 0.01139 2.03734 R14 4.31793 -0.00039 0.00000 -0.01657 -0.01692 4.30101 R15 4.63733 -0.00048 0.00000 -0.04349 -0.04387 4.59346 R16 6.85968 -0.00107 0.00000 0.15694 0.15606 7.01574 R17 4.62405 -0.00044 0.00000 0.04604 0.04579 4.66983 R18 5.17644 0.00036 0.00000 0.00531 0.00533 5.18177 R19 2.60540 -0.00041 0.00000 -0.01347 -0.01398 2.59143 R20 2.03576 -0.00261 0.00000 -0.01326 -0.01313 2.02263 R21 2.68027 -0.00082 0.00000 0.00416 0.00416 2.68443 R22 2.02192 -0.00063 0.00000 -0.00167 -0.00104 2.02088 R23 2.62903 -0.00090 0.00000 -0.00027 0.00009 2.62912 R24 2.74034 -0.00049 0.00000 -0.00278 -0.00278 2.73756 R25 2.73365 0.00107 0.00000 0.00610 0.00701 2.74066 R26 2.03968 -0.00001 0.00000 0.00005 0.00005 2.03973 R27 2.04895 -0.00007 0.00000 0.00043 0.00043 2.04938 R28 2.04170 0.00046 0.00000 -0.00050 -0.00050 2.04120 R29 2.03922 0.00078 0.00000 0.00227 0.00227 2.04149 R30 2.04010 -0.00332 0.00000 -0.00687 -0.00604 2.03407 R31 2.04161 -0.00050 0.00000 0.00011 0.00011 2.04172 A1 2.07073 0.00030 0.00000 0.00361 0.00344 2.07417 A2 2.07745 0.00081 0.00000 0.01134 0.01121 2.08866 A3 2.10463 -0.00111 0.00000 -0.01418 -0.01394 2.09069 A4 2.06501 -0.00016 0.00000 -0.00306 -0.00305 2.06196 A5 2.12120 0.00034 0.00000 0.00178 0.00159 2.12279 A6 2.07421 -0.00017 0.00000 0.00067 0.00079 2.07501 A7 2.09152 0.00000 0.00000 -0.00276 -0.00295 2.08856 A8 2.08930 0.00103 0.00000 0.01630 0.01685 2.10615 A9 1.80160 0.00003 0.00000 -0.00440 -0.00445 1.79715 A10 2.26513 -0.00066 0.00000 -0.02247 -0.02268 2.24245 A11 2.01254 -0.00099 0.00000 -0.01186 -0.01205 2.00048 A12 1.53700 0.00015 0.00000 0.03055 0.03051 1.56752 A13 1.26366 0.00008 0.00000 -0.01809 -0.01785 1.24582 A14 2.10967 -0.00004 0.00000 -0.00680 -0.00699 2.10268 A15 2.08737 0.00071 0.00000 0.01132 0.01166 2.09903 A16 1.76532 -0.00042 0.00000 -0.01318 -0.01362 1.75170 A17 2.20867 -0.00051 0.00000 -0.00289 -0.00481 2.20386 A18 1.04304 -0.00044 0.00000 -0.02995 -0.02921 1.01383 A19 2.01362 -0.00054 0.00000 -0.01612 -0.01649 1.99713 A20 1.21656 0.00009 0.00000 0.05723 0.05824 1.27480 A21 2.17659 0.00039 0.00000 0.00199 0.00116 2.17775 A22 1.59816 -0.00021 0.00000 -0.02846 -0.02803 1.57013 A23 1.81096 0.00009 0.00000 0.05124 0.05053 1.86149 A24 0.82183 0.00028 0.00000 -0.00269 -0.00265 0.81918 A25 1.25389 0.00012 0.00000 -0.00222 -0.00233 1.25156 A26 1.96619 -0.00010 0.00000 -0.00050 -0.00132 1.96487 A27 1.68889 0.00000 0.00000 -0.01689 -0.01644 1.67246 A28 0.75235 -0.00002 0.00000 -0.01204 -0.01190 0.74045 A29 2.39182 0.00050 0.00000 -0.00734 -0.00859 2.38324 A30 1.38138 0.00082 0.00000 0.04385 0.04418 1.42556 A31 1.39872 -0.00046 0.00000 -0.02399 -0.02367 1.37505 A32 1.78367 0.00018 0.00000 0.02420 0.02381 1.80748 A33 1.24308 0.00032 0.00000 0.01043 0.01108 1.25416 A34 2.13426 -0.00045 0.00000 -0.03014 -0.03009 2.10417 A35 2.06431 -0.00154 0.00000 -0.01333 -0.01321 2.05110 A36 2.07454 0.00081 0.00000 0.00308 0.00309 2.07763 A37 2.00171 0.00034 0.00000 0.00548 0.00549 2.00720 A38 1.83491 0.00041 0.00000 -0.00593 -0.00614 1.82878 A39 1.80782 -0.00027 0.00000 0.03422 0.03472 1.84254 A40 0.70509 0.00005 0.00000 -0.00449 -0.00444 0.70065 A41 1.65013 0.00026 0.00000 -0.02901 -0.02881 1.62132 A42 1.22264 0.00010 0.00000 0.01732 0.01808 1.24072 A43 2.22912 -0.00025 0.00000 0.04387 0.04312 2.27224 A44 2.22474 0.00062 0.00000 -0.00294 -0.00437 2.22037 A45 1.34138 -0.00029 0.00000 -0.04621 -0.04605 1.29533 A46 1.52930 -0.00027 0.00000 0.05503 0.05646 1.58576 A47 2.07195 -0.00009 0.00000 0.02086 0.02110 2.09305 A48 2.15769 0.00022 0.00000 -0.02468 -0.02530 2.13240 A49 1.93259 -0.00029 0.00000 -0.00138 -0.00078 1.93181 A50 1.97725 -0.00118 0.00000 0.00523 0.00523 1.98248 A51 2.12835 -0.00058 0.00000 -0.01298 -0.01585 2.11251 A52 1.85686 0.00017 0.00000 -0.00106 -0.00106 1.85580 A53 1.93093 0.00014 0.00000 0.00381 0.00381 1.93474 A54 1.93252 -0.00071 0.00000 -0.00841 -0.00841 1.92411 A55 1.90946 0.00015 0.00000 0.00024 0.00024 1.90969 A56 1.92274 0.00015 0.00000 0.00664 0.00664 1.92938 A57 1.91074 0.00011 0.00000 -0.00105 -0.00105 1.90969 A58 1.92001 -0.00004 0.00000 0.01025 0.01095 1.93095 A59 1.93543 0.00104 0.00000 0.02113 0.01805 1.95349 A60 1.84349 -0.00051 0.00000 -0.03293 -0.03210 1.81139 A61 1.92233 0.00017 0.00000 -0.00216 -0.00096 1.92138 A62 1.90638 0.00020 0.00000 0.00413 0.00410 1.91048 A63 1.93466 -0.00089 0.00000 -0.00141 -0.00124 1.93341 A64 1.20873 -0.00072 0.00000 -0.09331 -0.09400 1.11474 D1 -0.05073 -0.00001 0.00000 0.01339 0.01346 -0.03727 D2 2.86055 0.00003 0.00000 0.01045 0.01024 2.87079 D3 -2.92753 -0.00015 0.00000 0.00830 0.00867 -2.91886 D4 -0.01624 -0.00010 0.00000 0.00537 0.00545 -0.01080 D5 0.07340 -0.00018 0.00000 -0.00723 -0.00756 0.06584 D6 2.75184 -0.00035 0.00000 -0.00621 -0.00618 2.74566 D7 -1.82792 0.00036 0.00000 -0.01251 -0.01284 -1.84075 D8 -1.93840 0.00025 0.00000 -0.03151 -0.03106 -1.96946 D9 2.94919 -0.00012 0.00000 -0.00330 -0.00393 2.94526 D10 -0.65555 -0.00030 0.00000 -0.00229 -0.00255 -0.65811 D11 1.04787 0.00042 0.00000 -0.00858 -0.00921 1.03867 D12 0.93739 0.00031 0.00000 -0.02758 -0.02743 0.90996 D13 0.58970 -0.00027 0.00000 -0.00704 -0.00671 0.58299 D14 -2.97020 -0.00003 0.00000 -0.04259 -0.04188 -3.01209 D15 -1.00635 0.00004 0.00000 -0.03609 -0.03551 -1.04185 D16 -0.92117 -0.00008 0.00000 -0.07862 -0.07865 -0.99983 D17 -1.41388 -0.00059 0.00000 -0.00029 0.00012 -1.41375 D18 -2.78338 -0.00023 0.00000 -0.01046 -0.01045 -2.79383 D19 -0.06010 0.00001 0.00000 -0.04601 -0.04562 -0.10572 D20 1.90376 0.00008 0.00000 -0.03951 -0.03924 1.86452 D21 1.98894 -0.00004 0.00000 -0.08205 -0.08239 1.90654 D22 1.49623 -0.00055 0.00000 -0.00372 -0.00361 1.49262 D23 -0.85800 -0.00081 0.00000 0.03936 0.03998 -0.81802 D24 1.32694 0.00009 0.00000 0.03270 0.03338 1.36032 D25 0.91249 0.00018 0.00000 0.06289 0.06287 0.97537 D26 -1.37315 -0.00016 0.00000 0.07575 0.07634 -1.29681 D27 1.39899 0.00068 0.00000 0.01112 0.01226 1.41125 D28 -0.88665 0.00034 0.00000 0.02398 0.02573 -0.86092 D29 -2.28628 -0.00062 0.00000 0.07523 0.07431 -2.21198 D30 2.10164 -0.00018 0.00000 0.10067 0.09937 2.20101 D31 -0.25338 0.00017 0.00000 0.06172 0.06051 -0.19286 D32 1.41504 0.00019 0.00000 0.02647 0.02583 1.44087 D33 1.26673 -0.00005 0.00000 0.01282 0.01142 1.27815 D34 -0.03916 -0.00003 0.00000 -0.05779 -0.05781 -0.09697 D35 -0.45831 -0.00002 0.00000 -0.04194 -0.04136 -0.49967 D36 -0.01098 -0.00039 0.00000 -0.09288 -0.09301 -0.10399 D37 -1.67508 -0.00029 0.00000 -0.04325 -0.04279 -1.71787 D38 2.02318 0.00012 0.00000 -0.03254 -0.03268 1.99050 D39 -0.11449 0.00023 0.00000 -0.08142 -0.08137 -0.19585 D40 -0.53364 0.00023 0.00000 -0.06557 -0.06491 -0.59855 D41 -0.08631 -0.00013 0.00000 -0.11651 -0.11656 -0.20287 D42 -1.75041 -0.00004 0.00000 -0.06688 -0.06634 -1.81675 D43 1.94785 0.00038 0.00000 -0.05617 -0.05623 1.89162 D44 0.41324 -0.00022 0.00000 -0.05295 -0.05334 0.35989 D45 -0.00592 -0.00021 0.00000 -0.03710 -0.03689 -0.04280 D46 0.44142 -0.00058 0.00000 -0.08804 -0.08854 0.35288 D47 -1.22269 -0.00048 0.00000 -0.03841 -0.03832 -1.26100 D48 2.47558 -0.00007 0.00000 -0.02770 -0.02821 2.44737 D49 1.72343 0.00011 0.00000 -0.03007 -0.03047 1.69295 D50 1.30427 0.00012 0.00000 -0.01422 -0.01401 1.29026 D51 1.75160 -0.00025 0.00000 -0.06516 -0.06567 1.68594 D52 0.08750 -0.00015 0.00000 -0.01553 -0.01544 0.07206 D53 -2.49742 0.00026 0.00000 -0.00482 -0.00534 -2.50276 D54 -1.99525 -0.00050 0.00000 -0.03709 -0.03713 -2.03238 D55 -2.41440 -0.00049 0.00000 -0.02124 -0.02067 -2.43508 D56 -1.96707 -0.00086 0.00000 -0.07218 -0.07233 -2.03940 D57 2.65201 -0.00076 0.00000 -0.02255 -0.02210 2.62991 D58 0.06709 -0.00035 0.00000 -0.01184 -0.01200 0.05509 D59 2.75381 0.00099 0.00000 0.00358 0.00369 2.75749 D60 2.43532 0.00064 0.00000 0.01537 0.01577 2.45109 D61 2.60083 0.00047 0.00000 -0.01573 -0.01553 2.58530 D62 -1.42539 0.00124 0.00000 -0.00761 -0.00812 -1.43351 D63 1.15899 0.00005 0.00000 -0.02036 -0.02056 1.13843 D64 1.17010 -0.00010 0.00000 -0.07557 -0.07421 1.09589 D65 1.35342 -0.00007 0.00000 -0.11155 -0.11200 1.24143 D66 1.44623 0.00017 0.00000 -0.05169 -0.05065 1.39558 D67 -0.90500 -0.00056 0.00000 -0.08217 -0.07996 -0.98496 D68 2.75497 -0.00021 0.00000 -0.07918 -0.07772 2.67724 D69 3.09247 0.00007 0.00000 0.20047 0.20047 -2.99025 D70 -1.11837 0.00042 0.00000 0.20219 0.20219 -0.91617 D71 1.00329 0.00018 0.00000 0.19777 0.19777 1.20106 D72 -1.48457 -0.00006 0.00000 0.16937 0.17032 -1.31426 D73 0.64629 0.00082 0.00000 0.18774 0.18926 0.83555 D74 2.74333 0.00001 0.00000 0.17769 0.17795 2.92128 D75 -1.02071 -0.00061 0.00000 -0.07468 -0.07475 -1.09546 D76 1.10879 0.00015 0.00000 -0.04901 -0.04905 1.05975 D77 -3.06257 -0.00007 0.00000 -0.04618 -0.04536 -3.10792 Item Value Threshold Converged? Maximum Force 0.003321 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.390782 0.001800 NO RMS Displacement 0.075940 0.001200 NO Predicted change in Energy=-8.548913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223844 1.429867 -0.010894 2 1 0 -2.215670 1.430555 -0.421181 3 6 0 -0.388042 0.341662 -0.270816 4 1 0 -0.783248 -0.474467 -0.845984 5 6 0 -0.693006 2.593935 0.484542 6 1 0 -1.297582 3.485957 0.513942 7 1 0 0.100556 2.570130 1.200073 8 6 0 0.963499 0.406149 -0.055164 9 1 0 1.358017 0.993748 0.749381 10 1 0 1.603660 -0.400809 -0.373505 11 6 0 0.726364 3.167558 -1.040893 12 6 0 1.518182 2.122643 -1.443019 13 1 0 1.155817 3.884795 -0.372504 14 1 0 2.501530 2.011700 -1.037627 15 8 0 -0.236788 3.690465 -1.944685 16 8 0 1.455056 1.597702 -2.729910 17 6 0 0.313391 4.634310 -2.896032 18 1 0 -0.528191 5.069084 -3.413499 19 1 0 0.867265 5.416089 -2.387938 20 1 0 0.965171 4.126643 -3.591874 21 6 0 0.205939 1.101329 -3.274587 22 1 0 -0.041752 0.141351 -2.845448 23 1 0 -0.603061 1.794599 -3.121314 24 1 0 0.413882 0.981848 -4.328067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073338 0.000000 3 C 1.396537 2.132727 0.000000 4 H 2.125557 2.421033 1.073812 0.000000 5 C 1.371969 2.119503 2.395058 3.345674 0.000000 6 H 2.123298 2.437625 3.365962 4.218874 1.077998 7 H 2.126188 3.048278 2.714464 3.773199 1.068780 8 C 2.415456 3.360133 1.370156 2.109978 2.796730 9 H 2.726577 3.785796 2.124792 3.047271 2.614848 10 H 3.387867 4.235971 2.128070 2.434336 3.870324 11 C 2.807806 3.472289 3.133785 3.947311 2.161159 12 C 3.170115 3.932530 2.860008 3.521081 2.971020 13 H 3.438054 4.170442 3.866217 4.794510 2.412259 14 H 3.907828 4.792673 3.424420 4.124018 3.586232 15 O 3.134346 3.368120 3.746891 4.341938 2.704007 16 O 3.820696 4.339631 3.319908 3.585117 3.992412 17 C 4.577725 4.773373 5.080413 5.612925 4.074831 18 H 5.030462 5.004043 5.678434 6.114585 4.620417 19 H 5.090484 5.408983 5.639841 6.308761 4.318580 20 H 4.988768 5.238315 5.214086 5.636231 4.660034 21 C 3.578255 3.756929 3.154766 3.059370 4.143311 22 H 3.330512 3.502148 2.605526 2.219663 4.186661 23 H 3.192666 3.166032 3.206649 3.218425 3.694486 24 H 4.639056 4.730712 4.184997 3.959656 5.194731 6 7 8 9 10 6 H 0.000000 7 H 1.806739 0.000000 8 C 3.862847 2.646338 0.000000 9 H 3.649485 2.066231 1.071545 0.000000 10 H 4.930691 3.682655 1.078113 1.807208 0.000000 11 C 2.572013 2.402184 2.941645 2.886090 3.734742 12 C 3.690102 3.032465 2.275998 2.471169 2.742075 13 H 2.638944 2.305411 3.498381 3.107678 4.308940 14 H 4.360511 3.329238 2.430754 2.353136 2.658463 15 O 2.685508 3.355362 3.974633 4.132030 4.753354 16 O 4.654579 4.269081 2.969123 3.532654 3.093343 17 C 3.942318 4.591755 5.135223 5.256802 5.777574 18 H 4.303841 5.284424 5.936878 6.123374 6.611057 19 H 4.102789 4.643398 5.527259 5.444328 6.199719 20 H 4.731624 5.112050 5.133264 5.368040 5.591367 21 C 4.722286 4.710740 3.379624 4.187025 3.553354 22 H 4.903978 4.720748 2.977639 3.950788 3.018579 23 H 4.069170 4.446449 3.712571 4.412422 4.152094 24 H 5.713556 5.760307 4.346402 5.164495 4.354982 11 12 13 14 15 11 C 0.000000 12 C 1.371323 0.000000 13 H 1.070328 2.093440 0.000000 14 H 2.118309 1.069404 2.400379 0.000000 15 O 1.420539 2.406170 2.109233 3.337573 0.000000 16 O 2.418309 1.391272 3.298136 2.032320 2.803315 17 C 2.400718 3.141853 2.763991 3.888407 1.448655 18 H 3.289220 4.092914 3.672339 4.916460 2.035417 19 H 2.624933 3.487599 2.547567 4.010490 2.095992 20 H 2.735759 2.989885 3.234065 3.654799 2.085232 21 C 3.086994 2.473804 4.131832 3.332042 2.944193 22 H 3.606154 2.885432 4.643597 3.637953 3.666828 23 H 2.824984 2.724694 3.875374 3.745313 2.261177 24 H 3.959859 3.293082 4.962262 4.030615 3.666127 16 17 18 19 20 16 O 0.000000 17 C 3.248382 0.000000 18 H 4.055990 1.079379 0.000000 19 H 3.878469 1.084488 1.766206 0.000000 20 H 2.716342 1.080158 1.774865 1.766839 0.000000 21 C 1.450293 3.554828 4.037489 4.454284 3.135224 22 H 2.091588 4.507258 4.984161 5.372010 4.177751 23 H 2.104236 2.992423 3.288348 3.976793 2.849422 24 H 2.004351 3.924449 4.292951 4.861290 3.276528 21 22 23 24 21 C 0.000000 22 H 1.080311 0.000000 23 H 1.076381 1.767597 0.000000 24 H 1.080432 1.764142 1.775102 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.657981 1.048142 0.922148 2 1 0 1.523996 1.215260 1.973896 3 6 0 2.172369 -0.177934 0.494995 4 1 0 2.448737 -0.898868 1.241284 5 6 0 1.053525 1.885536 0.018983 6 1 0 0.499259 2.740153 0.371825 7 1 0 1.433903 1.981094 -0.975236 8 6 0 2.079654 -0.580022 -0.811549 9 1 0 2.123525 0.138164 -1.605585 10 1 0 2.375232 -1.577190 -1.095480 11 6 0 -0.575085 0.685139 -0.740809 12 6 0 -0.180521 -0.583789 -1.079437 13 1 0 -0.721665 1.386255 -1.536141 14 1 0 0.032698 -0.821639 -2.100020 15 8 0 -1.424356 0.866247 0.383411 16 8 0 -0.635517 -1.707926 -0.397578 17 6 0 -2.825643 0.640259 0.093709 18 1 0 -3.371410 0.955947 0.969803 19 1 0 -3.143069 1.228602 -0.760227 20 1 0 -3.001923 -0.406547 -0.105945 21 6 0 -0.456131 -1.836563 1.035818 22 1 0 0.569785 -2.080212 1.270771 23 1 0 -0.753565 -0.944595 1.559767 24 1 0 -1.093411 -2.667608 1.301470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7312078 1.1636395 0.9043524 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7525074921 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.082327690 A.U. after 14 cycles Convg = 0.6240D-08 -V/T = 2.0025 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 0.003595773 0.000308538 -0.000334004 2 1 0.000569456 0.000462276 -0.000167677 3 6 -0.000239198 -0.000970365 0.001255850 4 1 0.000022683 -0.000623218 0.001308301 5 6 -0.005785721 0.004573510 -0.001061714 6 1 0.002107967 -0.002877015 -0.000498680 7 1 0.002305400 -0.000894990 0.001079462 8 6 -0.000406448 -0.004799886 -0.000677083 9 1 0.000818184 0.001671367 -0.001496923 10 1 -0.002127871 0.002279349 -0.000457548 11 6 -0.003614329 0.002545118 -0.000961952 12 6 0.001593587 -0.001137655 -0.002150215 13 1 -0.000881492 0.001962724 0.002920297 14 1 -0.000562510 0.001293876 0.000516541 15 8 0.000867591 0.001421588 0.004487382 16 8 -0.003685815 -0.003285277 0.002342083 17 6 0.000669276 -0.001562471 -0.000400095 18 1 0.000357422 -0.000308433 -0.000630205 19 1 -0.000323007 0.000156988 -0.000198509 20 1 0.000748452 0.000348822 -0.000241880 21 6 0.003380971 -0.001419553 -0.004292246 22 1 0.001292297 0.001508457 -0.001564351 23 1 0.001945434 -0.000102571 0.001299871 24 1 -0.002648103 -0.000551181 -0.000076704 ------------------------------------------------------------------- Cartesian Forces: Max 0.005785721 RMS 0.001993763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004795569 RMS 0.001081960 Search for a saddle point. Step number 69 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04697 0.00029 0.00261 0.00568 0.00620 Eigenvalues --- 0.01035 0.01294 0.01438 0.01731 0.01790 Eigenvalues --- 0.02026 0.02052 0.02337 0.02589 0.02988 Eigenvalues --- 0.03306 0.03761 0.04423 0.05029 0.05149 Eigenvalues --- 0.06442 0.06641 0.06842 0.07729 0.08516 Eigenvalues --- 0.08830 0.09566 0.09860 0.10554 0.10710 Eigenvalues --- 0.11203 0.12187 0.12470 0.13370 0.14060 Eigenvalues --- 0.14541 0.14805 0.15175 0.16534 0.17482 Eigenvalues --- 0.21322 0.22189 0.27135 0.27804 0.29418 Eigenvalues --- 0.29651 0.30521 0.30971 0.32334 0.33393 Eigenvalues --- 0.34083 0.34861 0.37560 0.37816 0.39447 Eigenvalues --- 0.39767 0.39970 0.40326 0.40486 0.41115 Eigenvalues --- 0.42874 0.43997 0.46201 0.49699 0.77058 Eigenvalues --- 2.34757 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.44068 -0.33481 -0.32498 -0.25712 -0.24763 D6 D10 R16 R17 D57 1 -0.22585 -0.16173 -0.14979 -0.14387 -0.14212 RFO step: Lambda0=7.685701750D-07 Lambda=-1.99656837D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04612367 RMS(Int)= 0.00197710 Iteration 2 RMS(Cart)= 0.00204645 RMS(Int)= 0.00024956 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00024954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 -0.00046 0.00000 -0.00050 -0.00050 2.02781 R2 2.63907 0.00074 0.00000 -0.00203 -0.00185 2.63722 R3 2.59265 -0.00012 0.00000 -0.00025 -0.00011 2.59254 R4 2.02921 -0.00024 0.00000 -0.00004 -0.00004 2.02917 R5 2.58922 -0.00130 0.00000 -0.00265 -0.00261 2.58661 R6 2.03712 -0.00271 0.00000 -0.00957 -0.00950 2.02762 R7 2.01970 0.00164 0.00000 0.00663 0.00675 2.02645 R8 4.08400 -0.00038 0.00000 -0.02193 -0.02193 4.06207 R9 4.55851 -0.00037 0.00000 -0.05069 -0.05072 4.50779 R10 4.86040 -0.00105 0.00000 -0.03280 -0.03271 4.82769 R11 4.53947 0.00046 0.00000 -0.01226 -0.01237 4.52710 R12 2.02493 0.00044 0.00000 0.00039 0.00067 2.02560 R13 2.03734 -0.00232 0.00000 -0.00771 -0.00757 2.02977 R14 4.30101 0.00077 0.00000 0.00862 0.00845 4.30947 R15 4.59346 0.00068 0.00000 0.02201 0.02185 4.61531 R16 7.01574 0.00046 0.00000 -0.07539 -0.07566 6.94008 R17 4.66983 -0.00109 0.00000 -0.04036 -0.04045 4.62939 R18 5.18177 -0.00056 0.00000 -0.00778 -0.00786 5.17391 R19 2.59143 0.00480 0.00000 0.01057 0.01040 2.60183 R20 2.02263 0.00287 0.00000 0.00660 0.00665 2.02928 R21 2.68443 -0.00347 0.00000 -0.00636 -0.00636 2.67807 R22 2.02088 -0.00068 0.00000 -0.00242 -0.00218 2.01870 R23 2.62912 0.00191 0.00000 -0.00150 -0.00135 2.62777 R24 2.73756 0.00063 0.00000 0.00240 0.00240 2.73996 R25 2.74066 -0.00154 0.00000 -0.00908 -0.00867 2.73199 R26 2.03973 -0.00010 0.00000 -0.00010 -0.00010 2.03963 R27 2.04938 -0.00014 0.00000 -0.00033 -0.00033 2.04906 R28 2.04120 0.00044 0.00000 0.00067 0.00067 2.04188 R29 2.04149 -0.00226 0.00000 -0.00245 -0.00245 2.03904 R30 2.03407 0.00016 0.00000 -0.00337 -0.00312 2.03095 R31 2.04172 -0.00037 0.00000 0.00016 0.00016 2.04188 A1 2.07417 -0.00093 0.00000 -0.00320 -0.00322 2.07095 A2 2.08866 -0.00141 0.00000 -0.00654 -0.00656 2.08210 A3 2.09069 0.00247 0.00000 0.00966 0.00969 2.10038 A4 2.06196 0.00077 0.00000 0.00236 0.00237 2.06434 A5 2.12279 -0.00101 0.00000 -0.00160 -0.00170 2.12109 A6 2.07501 0.00024 0.00000 -0.00108 -0.00102 2.07398 A7 2.08856 0.00057 0.00000 0.00300 0.00297 2.09153 A8 2.10615 -0.00114 0.00000 -0.01000 -0.00983 2.09632 A9 1.79715 -0.00055 0.00000 0.00118 0.00117 1.79832 A10 2.24245 0.00015 0.00000 0.01081 0.01072 2.25317 A11 2.00048 0.00058 0.00000 0.00731 0.00723 2.00771 A12 1.56752 -0.00007 0.00000 -0.01674 -0.01676 1.55075 A13 1.24582 -0.00006 0.00000 0.00830 0.00840 1.25422 A14 2.10268 -0.00034 0.00000 0.00643 0.00636 2.10904 A15 2.09903 -0.00012 0.00000 -0.00563 -0.00545 2.09358 A16 1.75170 0.00060 0.00000 0.01130 0.01114 1.76284 A17 2.20386 0.00034 0.00000 0.00663 0.00587 2.20973 A18 1.01383 0.00168 0.00000 0.02525 0.02554 1.03937 A19 1.99713 0.00060 0.00000 0.00836 0.00806 2.00519 A20 1.27480 -0.00094 0.00000 -0.04254 -0.04208 1.23271 A21 2.17775 -0.00034 0.00000 -0.00438 -0.00495 2.17280 A22 1.57013 0.00039 0.00000 0.01513 0.01524 1.58538 A23 1.86149 -0.00143 0.00000 -0.03380 -0.03406 1.82742 A24 0.81918 -0.00039 0.00000 -0.00200 -0.00193 0.81725 A25 1.25156 -0.00078 0.00000 -0.00278 -0.00275 1.24881 A26 1.96487 -0.00022 0.00000 -0.00120 -0.00147 1.96340 A27 1.67246 0.00072 0.00000 0.01083 0.01100 1.68345 A28 0.74045 0.00001 0.00000 0.00537 0.00540 0.74585 A29 2.38324 -0.00084 0.00000 0.00227 0.00183 2.38507 A30 1.42556 -0.00070 0.00000 -0.02719 -0.02708 1.39848 A31 1.37505 0.00100 0.00000 0.01600 0.01613 1.39119 A32 1.80748 -0.00022 0.00000 -0.01529 -0.01541 1.79207 A33 1.25416 -0.00053 0.00000 -0.00898 -0.00875 1.24540 A34 2.10417 0.00111 0.00000 0.01844 0.01845 2.12262 A35 2.05110 0.00168 0.00000 0.00837 0.00839 2.05949 A36 2.07763 -0.00091 0.00000 -0.00277 -0.00276 2.07487 A37 2.00720 -0.00068 0.00000 -0.00093 -0.00094 2.00626 A38 1.82878 -0.00018 0.00000 0.00555 0.00545 1.83423 A39 1.84254 -0.00038 0.00000 -0.01733 -0.01714 1.82540 A40 0.70065 -0.00010 0.00000 0.00330 0.00330 0.70395 A41 1.62132 -0.00045 0.00000 0.01823 0.01834 1.63966 A42 1.24072 -0.00007 0.00000 -0.01420 -0.01394 1.22678 A43 2.27224 -0.00025 0.00000 -0.02076 -0.02122 2.25102 A44 2.22037 -0.00061 0.00000 0.00558 0.00512 2.22549 A45 1.29533 0.00051 0.00000 0.02625 0.02634 1.32168 A46 1.58576 -0.00028 0.00000 -0.03133 -0.03082 1.55494 A47 2.09305 -0.00072 0.00000 -0.01537 -0.01528 2.07777 A48 2.13240 0.00101 0.00000 0.01539 0.01520 2.14759 A49 1.93181 -0.00018 0.00000 0.00013 0.00034 1.93215 A50 1.98248 -0.00263 0.00000 -0.00323 -0.00323 1.97925 A51 2.11251 0.00275 0.00000 0.01620 0.01543 2.12794 A52 1.85580 0.00047 0.00000 0.00137 0.00137 1.85717 A53 1.93474 0.00004 0.00000 -0.00262 -0.00262 1.93212 A54 1.92411 0.00064 0.00000 0.00727 0.00727 1.93138 A55 1.90969 -0.00015 0.00000 -0.00003 -0.00003 1.90966 A56 1.92938 -0.00052 0.00000 -0.00510 -0.00510 1.92428 A57 1.90969 -0.00046 0.00000 -0.00095 -0.00095 1.90874 A58 1.93095 -0.00051 0.00000 -0.00719 -0.00675 1.92420 A59 1.95349 -0.00299 0.00000 -0.01358 -0.01477 1.93872 A60 1.81139 0.00408 0.00000 0.02437 0.02452 1.83591 A61 1.92138 0.00086 0.00000 0.00196 0.00242 1.92380 A62 1.91048 -0.00095 0.00000 -0.00452 -0.00453 1.90595 A63 1.93341 -0.00037 0.00000 -0.00010 -0.00003 1.93338 A64 1.11474 0.00235 0.00000 0.05492 0.05475 1.16948 D1 -0.03727 -0.00043 0.00000 -0.00889 -0.00885 -0.04612 D2 2.87079 -0.00040 0.00000 -0.01061 -0.01067 2.86012 D3 -2.91886 -0.00081 0.00000 -0.00758 -0.00745 -2.92631 D4 -0.01080 -0.00078 0.00000 -0.00930 -0.00927 -0.02007 D5 0.06584 0.00021 0.00000 0.00523 0.00514 0.07098 D6 2.74566 0.00038 0.00000 0.00791 0.00793 2.75359 D7 -1.84075 -0.00026 0.00000 0.00855 0.00847 -1.83229 D8 -1.96946 -0.00052 0.00000 0.01805 0.01818 -1.95128 D9 2.94526 0.00066 0.00000 0.00444 0.00425 2.94951 D10 -0.65811 0.00083 0.00000 0.00712 0.00704 -0.65107 D11 1.03867 0.00019 0.00000 0.00776 0.00758 1.04624 D12 0.90996 -0.00006 0.00000 0.01726 0.01729 0.92725 D13 0.58299 -0.00035 0.00000 0.00123 0.00135 0.58433 D14 -3.01209 0.00015 0.00000 0.02658 0.02681 -2.98528 D15 -1.04185 0.00060 0.00000 0.02366 0.02379 -1.01806 D16 -0.99983 0.00099 0.00000 0.05107 0.05106 -0.94877 D17 -1.41375 -0.00069 0.00000 0.00012 0.00033 -1.41342 D18 -2.79383 -0.00026 0.00000 -0.00006 -0.00004 -2.79387 D19 -0.10572 0.00025 0.00000 0.02530 0.02542 -0.08030 D20 1.86452 0.00070 0.00000 0.02237 0.02240 1.88692 D21 1.90654 0.00108 0.00000 0.04978 0.04967 1.95622 D22 1.49262 -0.00059 0.00000 -0.00116 -0.00106 1.49156 D23 -0.81802 0.00154 0.00000 -0.02242 -0.02220 -0.84022 D24 1.36032 0.00081 0.00000 -0.01987 -0.01963 1.34069 D25 0.97537 -0.00001 0.00000 -0.03697 -0.03699 0.93838 D26 -1.29681 -0.00089 0.00000 -0.04848 -0.04825 -1.34506 D27 1.41125 0.00219 0.00000 -0.00067 -0.00019 1.41106 D28 -0.86092 0.00131 0.00000 -0.01218 -0.01145 -0.87237 D29 -2.21198 -0.00066 0.00000 -0.04344 -0.04372 -2.25570 D30 2.20101 -0.00127 0.00000 -0.06717 -0.06750 2.13351 D31 -0.19286 0.00004 0.00000 -0.03077 -0.03139 -0.22426 D32 1.44087 0.00134 0.00000 -0.00970 -0.00999 1.43088 D33 1.27815 0.00073 0.00000 -0.00274 -0.00333 1.27483 D34 -0.09697 0.00003 0.00000 0.03350 0.03346 -0.06351 D35 -0.49967 -0.00003 0.00000 0.02191 0.02209 -0.47757 D36 -0.10399 -0.00002 0.00000 0.05314 0.05314 -0.05085 D37 -1.71787 0.00020 0.00000 0.02518 0.02537 -1.69250 D38 1.99050 0.00003 0.00000 0.02507 0.02507 2.01557 D39 -0.19585 -0.00031 0.00000 0.04750 0.04744 -0.14841 D40 -0.59855 -0.00037 0.00000 0.03591 0.03607 -0.56248 D41 -0.20287 -0.00037 0.00000 0.06714 0.06712 -0.13575 D42 -1.81675 -0.00014 0.00000 0.03918 0.03935 -1.77741 D43 1.89162 -0.00032 0.00000 0.03907 0.03905 1.93067 D44 0.35989 0.00040 0.00000 0.03030 0.03015 0.39004 D45 -0.04280 0.00033 0.00000 0.01871 0.01878 -0.02402 D46 0.35288 0.00034 0.00000 0.04994 0.04982 0.40270 D47 -1.26100 0.00057 0.00000 0.02198 0.02205 -1.23895 D48 2.44737 0.00039 0.00000 0.02188 0.02175 2.46912 D49 1.69295 -0.00010 0.00000 0.01384 0.01366 1.70661 D50 1.29026 -0.00016 0.00000 0.00224 0.00229 1.29255 D51 1.68594 -0.00016 0.00000 0.03348 0.03334 1.71927 D52 0.07206 0.00007 0.00000 0.00552 0.00556 0.07762 D53 -2.50276 -0.00011 0.00000 0.00541 0.00527 -2.49749 D54 -2.03238 -0.00015 0.00000 0.02194 0.02188 -2.01050 D55 -2.43508 -0.00021 0.00000 0.01034 0.01051 -2.42457 D56 -2.03940 -0.00021 0.00000 0.04157 0.04156 -1.99784 D57 2.62991 0.00002 0.00000 0.01362 0.01379 2.64369 D58 0.05509 -0.00016 0.00000 0.01351 0.01349 0.06858 D59 2.75749 0.00061 0.00000 0.00103 0.00106 2.75855 D60 2.45109 0.00112 0.00000 -0.00559 -0.00544 2.44565 D61 2.58530 0.00059 0.00000 0.01264 0.01271 2.59801 D62 -1.43351 0.00045 0.00000 0.00592 0.00574 -1.42777 D63 1.13843 0.00116 0.00000 0.01685 0.01676 1.15519 D64 1.09589 -0.00010 0.00000 0.04257 0.04308 1.13898 D65 1.24143 0.00014 0.00000 0.06928 0.06915 1.31058 D66 1.39558 -0.00061 0.00000 0.02893 0.02931 1.42488 D67 -0.98496 -0.00020 0.00000 0.03988 0.04067 -0.94428 D68 2.67724 -0.00016 0.00000 0.04488 0.04546 2.72270 D69 -2.99025 -0.00101 0.00000 -0.11903 -0.11903 -3.10928 D70 -0.91617 -0.00089 0.00000 -0.11968 -0.11968 -1.03585 D71 1.20106 -0.00101 0.00000 -0.11773 -0.11774 1.08332 D72 -1.31426 -0.00059 0.00000 -0.09374 -0.09349 -1.40775 D73 0.83555 -0.00197 0.00000 -0.10611 -0.10549 0.73006 D74 2.92128 -0.00149 0.00000 -0.09850 -0.09850 2.82279 D75 -1.09546 0.00222 0.00000 0.04652 0.04607 -1.04939 D76 1.05975 0.00008 0.00000 0.02912 0.02890 1.08865 D77 -3.10792 -0.00078 0.00000 0.02468 0.02480 -3.08312 Item Value Threshold Converged? Maximum Force 0.004796 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.229980 0.001800 NO RMS Displacement 0.046104 0.001200 NO Predicted change in Energy=-1.158128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221243 1.449888 0.025210 2 1 0 -2.218509 1.467827 -0.370546 3 6 0 -0.413131 0.345054 -0.246583 4 1 0 -0.834743 -0.467991 -0.807142 5 6 0 -0.670224 2.609215 0.509448 6 1 0 -1.259990 3.504686 0.549071 7 1 0 0.139602 2.567821 1.211165 8 6 0 0.942712 0.387668 -0.063789 9 1 0 1.372653 0.971452 0.725717 10 1 0 1.556745 -0.421097 -0.413892 11 6 0 0.716052 3.169185 -1.034976 12 6 0 1.512434 2.119309 -1.433968 13 1 0 1.137575 3.895872 -0.366103 14 1 0 2.489853 2.021031 -1.014259 15 8 0 -0.249533 3.677950 -1.938962 16 8 0 1.471100 1.580374 -2.715174 17 6 0 0.300197 4.609038 -2.904962 18 1 0 -0.528503 4.947384 -3.508053 19 1 0 0.752216 5.458194 -2.404610 20 1 0 1.039922 4.122983 -3.524695 21 6 0 0.238020 1.114982 -3.309303 22 1 0 -0.000442 0.126366 -2.948679 23 1 0 -0.570756 1.791478 -3.101260 24 1 0 0.435136 1.068173 -4.370658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073073 0.000000 3 C 1.395556 2.129643 0.000000 4 H 2.126136 2.419259 1.073790 0.000000 5 C 1.371913 2.115264 2.400855 3.351070 0.000000 6 H 2.120879 2.431717 3.366528 4.219279 1.072969 7 H 2.123243 3.045076 2.715002 3.773469 1.072352 8 C 2.412246 3.354722 1.368773 2.108097 2.804538 9 H 2.729085 3.787430 2.127620 3.048647 2.627240 10 H 3.377960 4.221665 2.120233 2.424059 3.872304 11 C 2.798765 3.456550 3.142027 3.960546 2.149552 12 C 3.170223 3.933858 2.875007 3.549123 2.963254 13 H 3.420524 4.142310 3.876504 4.809143 2.385417 14 H 3.896014 4.784253 3.438828 4.158252 3.557208 15 O 3.125132 3.349842 3.741538 4.337316 2.704420 16 O 3.843884 4.373004 3.342197 3.626747 4.005243 17 C 4.569564 4.757558 5.075173 5.609382 4.074212 18 H 5.019593 4.980702 5.641980 6.059289 4.650531 19 H 5.085772 5.374538 5.670918 6.339559 4.316451 20 H 4.985994 5.255082 5.208660 5.654778 4.635775 21 C 3.655213 3.846470 3.224444 3.149195 4.200059 22 H 3.476504 3.655970 2.742163 2.373921 4.309500 23 H 3.211641 3.205721 3.204087 3.230769 3.703486 24 H 4.713062 4.816893 4.272055 4.083018 5.235653 6 7 8 9 10 6 H 0.000000 7 H 1.809680 0.000000 8 C 3.865656 2.650200 0.000000 9 H 3.657771 2.074722 1.071902 0.000000 10 H 4.926771 3.685477 1.074109 1.808809 0.000000 11 C 2.554704 2.395639 2.954896 2.891573 3.739336 12 C 3.679409 3.013729 2.280472 2.449766 2.737915 13 H 2.595937 2.290730 3.526593 3.130426 4.337535 14 H 4.325107 3.282555 2.442316 2.318894 2.682372 15 O 2.690976 3.362605 3.970349 4.130029 4.731878 16 O 4.670881 4.261934 2.954925 3.495742 3.051085 17 C 3.947673 4.597266 5.128845 5.250146 5.752095 18 H 4.367689 5.327260 5.900714 6.111239 6.537788 19 H 4.073008 4.669408 5.588019 5.505883 6.259096 20 H 4.718841 5.065321 5.093122 5.301780 5.531082 21 C 4.779306 4.749217 3.399843 4.193970 3.532984 22 H 5.023322 4.825414 3.046376 4.012574 3.024846 23 H 4.090849 4.438956 3.672533 4.369787 4.079669 24 H 5.745762 5.787317 4.389742 5.182792 4.374006 11 12 13 14 15 11 C 0.000000 12 C 1.376829 0.000000 13 H 1.073847 2.106426 0.000000 14 H 2.113067 1.068251 2.400789 0.000000 15 O 1.417176 2.406016 2.108423 3.332370 0.000000 16 O 2.432588 1.390557 3.315254 2.031046 2.821863 17 C 2.396447 3.135617 2.766878 3.881640 1.449926 18 H 3.290443 4.057741 3.708550 4.888049 2.037482 19 H 2.667727 3.559245 2.597087 4.094697 2.095137 20 H 2.685763 2.934130 3.168252 3.580893 2.091722 21 C 3.101745 2.479856 4.147888 3.340494 2.946921 22 H 3.665292 2.924887 4.708923 3.678764 3.700719 23 H 2.797049 2.688312 3.850709 3.711549 2.238950 24 H 3.952206 3.299941 4.952349 4.049101 3.632196 16 17 18 19 20 16 O 0.000000 17 C 3.252667 0.000000 18 H 3.995476 1.079324 0.000000 19 H 3.956101 1.084315 1.766000 0.000000 20 H 2.702980 1.080515 1.771968 1.766396 0.000000 21 C 1.445706 3.517924 3.913357 4.466135 3.120499 22 H 2.081850 4.492955 4.882004 5.412106 4.169784 23 H 2.088733 2.955628 3.182296 3.959846 2.865222 24 H 2.018960 3.834606 4.089127 4.820598 3.226962 21 22 23 24 21 C 0.000000 22 H 1.079015 0.000000 23 H 1.074731 1.766674 0.000000 24 H 1.080519 1.760327 1.773798 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.682875 1.038664 0.912194 2 1 0 1.545595 1.230652 1.958989 3 6 0 2.177213 -0.205834 0.519215 4 1 0 2.443277 -0.911863 1.283256 5 6 0 1.096938 1.872976 -0.005819 6 1 0 0.564245 2.742879 0.327005 7 1 0 1.485838 1.933094 -1.003356 8 6 0 2.074521 -0.640748 -0.774555 9 1 0 2.127715 0.050138 -1.592370 10 1 0 2.330572 -1.654221 -1.021579 11 6 0 -0.554814 0.707030 -0.735792 12 6 0 -0.184675 -0.574167 -1.078121 13 1 0 -0.685175 1.422297 -1.526075 14 1 0 0.029585 -0.796396 -2.100798 15 8 0 -1.395022 0.899305 0.389139 16 8 0 -0.660025 -1.702544 -0.418988 17 6 0 -2.800547 0.690809 0.100499 18 1 0 -3.333634 0.896705 1.016122 19 1 0 -3.137869 1.370912 -0.673719 20 1 0 -2.978037 -0.327323 -0.214802 21 6 0 -0.549762 -1.853643 1.014566 22 1 0 0.441372 -2.187740 1.279720 23 1 0 -0.778806 -0.932746 1.519079 24 1 0 -1.264795 -2.621001 1.274201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7194842 1.1659683 0.8985495 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.2035732564 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083455083 A.U. after 13 cycles Convg = 0.2069D-08 -V/T = 2.0025 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 0.000105617 0.000514265 -0.000461164 2 1 0.000035214 0.000088730 -0.000099206 3 6 -0.000020211 0.000890557 0.000011792 4 1 -0.000102330 -0.000189267 0.000243329 5 6 -0.000153812 -0.000649178 0.000209630 6 1 0.000047003 0.000013652 -0.000075393 7 1 0.000038474 0.000056964 -0.000046492 8 6 0.000211905 -0.001450204 -0.000189394 9 1 0.000107454 0.000363694 -0.000961959 10 1 0.000239291 0.000152395 -0.000069619 11 6 -0.000283787 -0.000461789 -0.000212670 12 6 -0.001602527 0.001703385 -0.000003252 13 1 -0.000280975 -0.000275294 0.000236037 14 1 0.000475472 0.000132706 0.000082598 15 8 -0.000096958 0.002152331 0.001224173 16 8 0.001386268 -0.000741049 0.000331857 17 6 0.000350091 -0.000694181 -0.000248270 18 1 0.000033601 -0.000157432 -0.000062844 19 1 -0.000108697 0.000037223 -0.000023398 20 1 0.000274819 -0.000477163 0.000158179 21 6 0.000175429 -0.000446553 -0.000497347 22 1 -0.000024089 -0.000378228 -0.000037106 23 1 -0.000232735 -0.000461703 0.000061786 24 1 -0.000574518 0.000276136 0.000428731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152331 RMS 0.000562258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001952493 RMS 0.000319460 Search for a saddle point. Step number 70 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04714 -0.00094 0.00260 0.00571 0.00596 Eigenvalues --- 0.01027 0.01324 0.01431 0.01742 0.01790 Eigenvalues --- 0.02026 0.02089 0.02361 0.02582 0.02983 Eigenvalues --- 0.03338 0.03764 0.04438 0.05043 0.05182 Eigenvalues --- 0.06463 0.06688 0.06869 0.07754 0.08474 Eigenvalues --- 0.08831 0.09613 0.09824 0.10537 0.10709 Eigenvalues --- 0.11204 0.12245 0.12468 0.13589 0.14059 Eigenvalues --- 0.14571 0.14923 0.15256 0.16572 0.17489 Eigenvalues --- 0.21349 0.22189 0.27337 0.28014 0.29525 Eigenvalues --- 0.29826 0.30524 0.30974 0.32287 0.33430 Eigenvalues --- 0.34137 0.34861 0.37601 0.37839 0.39450 Eigenvalues --- 0.39776 0.39969 0.40326 0.40494 0.41132 Eigenvalues --- 0.42875 0.44047 0.46224 0.49796 0.77120 Eigenvalues --- 2.34762 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.44325 -0.33738 -0.32356 -0.25355 -0.25016 D6 D10 R16 R17 D57 1 -0.22526 -0.16068 -0.14734 -0.14331 -0.14128 RFO step: Lambda0=3.353559060D-07 Lambda=-1.29273982D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.04917789 RMS(Int)= 0.00368533 Iteration 2 RMS(Cart)= 0.00417309 RMS(Int)= 0.00047748 Iteration 3 RMS(Cart)= 0.00000807 RMS(Int)= 0.00047744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02781 0.00001 0.00000 0.00002 0.00002 2.02783 R2 2.63722 0.00039 0.00000 0.00101 0.00166 2.63888 R3 2.59254 -0.00013 0.00000 -0.00466 -0.00443 2.58811 R4 2.02917 0.00006 0.00000 0.00074 0.00074 2.02991 R5 2.58661 0.00023 0.00000 -0.00191 -0.00147 2.58514 R6 2.02762 0.00017 0.00000 0.00352 0.00410 2.03172 R7 2.02645 0.00004 0.00000 -0.00401 -0.00358 2.02287 R8 4.06207 -0.00023 0.00000 -0.00361 -0.00414 4.05793 R9 4.50779 -0.00007 0.00000 -0.03003 -0.03024 4.47754 R10 4.82769 -0.00018 0.00000 -0.00243 -0.00245 4.82524 R11 4.52710 0.00002 0.00000 0.00578 0.00542 4.53252 R12 2.02560 -0.00023 0.00000 -0.00450 -0.00415 2.02145 R13 2.02977 -0.00006 0.00000 0.00229 0.00230 2.03207 R14 4.30947 0.00004 0.00000 0.00559 0.00545 4.31492 R15 4.61531 0.00010 0.00000 0.04143 0.04132 4.65663 R16 6.94008 -0.00053 0.00000 -0.24805 -0.24869 6.69140 R17 4.62939 -0.00054 0.00000 -0.01448 -0.01474 4.61464 R18 5.17391 0.00009 0.00000 0.00093 0.00163 5.17554 R19 2.60183 -0.00006 0.00000 -0.00645 -0.00713 2.59470 R20 2.02928 -0.00006 0.00000 -0.00332 -0.00295 2.02633 R21 2.67807 -0.00067 0.00000 -0.00095 -0.00095 2.67712 R22 2.01870 0.00034 0.00000 0.00488 0.00531 2.02401 R23 2.62777 0.00049 0.00000 0.00548 0.00558 2.63335 R24 2.73996 -0.00050 0.00000 -0.00043 -0.00043 2.73953 R25 2.73199 0.00106 0.00000 0.00703 0.00719 2.73918 R26 2.03963 -0.00004 0.00000 -0.00011 -0.00011 2.03952 R27 2.04906 -0.00003 0.00000 -0.00012 -0.00012 2.04894 R28 2.04188 0.00031 0.00000 -0.00040 -0.00040 2.04147 R29 2.03904 0.00034 0.00000 0.00338 0.00338 2.04242 R30 2.03095 0.00032 0.00000 0.00590 0.00637 2.03732 R31 2.04188 -0.00054 0.00000 -0.00119 -0.00119 2.04070 A1 2.07095 0.00000 0.00000 -0.00050 -0.00048 2.07047 A2 2.08210 -0.00008 0.00000 0.00067 0.00086 2.08296 A3 2.10038 0.00012 0.00000 -0.00071 -0.00098 2.09939 A4 2.06434 0.00003 0.00000 -0.00430 -0.00428 2.06006 A5 2.12109 -0.00004 0.00000 0.00521 0.00513 2.12621 A6 2.07398 0.00003 0.00000 0.00062 0.00061 2.07459 A7 2.09153 0.00011 0.00000 0.00249 0.00253 2.09406 A8 2.09632 0.00017 0.00000 0.00677 0.00710 2.10342 A9 1.79832 -0.00021 0.00000 -0.01299 -0.01334 1.78498 A10 2.25317 -0.00023 0.00000 -0.00367 -0.00492 2.24825 A11 2.00771 -0.00021 0.00000 -0.00565 -0.00592 2.00179 A12 1.55075 0.00002 0.00000 -0.02526 -0.02500 1.52576 A13 1.25422 -0.00001 0.00000 0.02241 0.02263 1.27684 A14 2.10904 -0.00014 0.00000 -0.00111 -0.00091 2.10813 A15 2.09358 0.00030 0.00000 0.00644 0.00640 2.09998 A16 1.76284 -0.00027 0.00000 0.00153 0.00096 1.76381 A17 2.20973 -0.00021 0.00000 -0.00526 -0.00677 2.20296 A18 1.03937 -0.00035 0.00000 -0.00776 -0.00626 1.03311 A19 2.00519 0.00002 0.00000 -0.00124 -0.00136 2.00383 A20 1.23271 -0.00027 0.00000 -0.02963 -0.02921 1.20351 A21 2.17280 0.00015 0.00000 0.04351 0.04356 2.21636 A22 1.58538 -0.00001 0.00000 0.01974 0.02029 1.60567 A23 1.82742 -0.00017 0.00000 -0.04104 -0.04172 1.78570 A24 0.81725 0.00033 0.00000 0.03534 0.03538 0.85263 A25 1.24881 0.00036 0.00000 0.03343 0.03353 1.28234 A26 1.96340 0.00001 0.00000 -0.00619 -0.00727 1.95613 A27 1.68345 0.00014 0.00000 0.01167 0.01217 1.69562 A28 0.74585 0.00000 0.00000 -0.00165 -0.00150 0.74435 A29 2.38507 0.00008 0.00000 0.00059 -0.00184 2.38323 A30 1.39848 0.00012 0.00000 -0.03556 -0.03535 1.36313 A31 1.39119 0.00001 0.00000 0.02721 0.02784 1.41902 A32 1.79207 0.00005 0.00000 -0.03248 -0.03276 1.75931 A33 1.24540 -0.00004 0.00000 0.00633 0.00655 1.25196 A34 2.12262 0.00007 0.00000 0.01801 0.01793 2.14055 A35 2.05949 -0.00024 0.00000 -0.00683 -0.00653 2.05296 A36 2.07487 0.00023 0.00000 0.01178 0.01185 2.08672 A37 2.00626 -0.00015 0.00000 -0.00126 -0.00148 2.00478 A38 1.83423 0.00017 0.00000 0.01268 0.01181 1.84604 A39 1.82540 -0.00043 0.00000 -0.03607 -0.03535 1.79005 A40 0.70395 -0.00003 0.00000 -0.00017 -0.00020 0.70375 A41 1.63966 0.00007 0.00000 0.03669 0.03628 1.67594 A42 1.22678 -0.00002 0.00000 -0.00514 -0.00462 1.22216 A43 2.25102 -0.00050 0.00000 -0.04523 -0.04518 2.20584 A44 2.22549 0.00015 0.00000 0.01266 0.01080 2.23629 A45 1.32168 -0.00004 0.00000 0.03697 0.03706 1.35874 A46 1.55494 -0.00050 0.00000 -0.05032 -0.04937 1.50557 A47 2.07777 -0.00020 0.00000 -0.00185 -0.00171 2.07605 A48 2.14759 0.00065 0.00000 0.00692 0.00696 2.15455 A49 1.93215 -0.00038 0.00000 -0.00230 -0.00237 1.92978 A50 1.97925 -0.00195 0.00000 0.00328 0.00328 1.98253 A51 2.12794 -0.00023 0.00000 -0.01893 -0.01874 2.10919 A52 1.85717 0.00008 0.00000 -0.00192 -0.00192 1.85525 A53 1.93212 0.00016 0.00000 -0.00034 -0.00034 1.93178 A54 1.93138 -0.00072 0.00000 -0.00342 -0.00342 1.92796 A55 1.90966 0.00010 0.00000 0.00062 0.00062 1.91028 A56 1.92428 0.00021 0.00000 0.00230 0.00229 1.92657 A57 1.90874 0.00018 0.00000 0.00269 0.00268 1.91143 A58 1.92420 0.00008 0.00000 0.00107 0.00031 1.92450 A59 1.93872 0.00001 0.00000 0.00277 0.00404 1.94276 A60 1.83591 0.00033 0.00000 -0.00391 -0.00380 1.83211 A61 1.92380 0.00007 0.00000 -0.00327 -0.00355 1.92024 A62 1.90595 0.00001 0.00000 0.00442 0.00443 1.91038 A63 1.93338 -0.00049 0.00000 -0.00096 -0.00131 1.93207 A64 1.16948 -0.00009 0.00000 0.03318 0.03300 1.20249 D1 -0.04612 -0.00014 0.00000 -0.00028 -0.00046 -0.04659 D2 2.86012 -0.00005 0.00000 0.00721 0.00681 2.86692 D3 -2.92631 -0.00029 0.00000 0.00195 0.00198 -2.92433 D4 -0.02007 -0.00019 0.00000 0.00943 0.00925 -0.01081 D5 0.07098 -0.00007 0.00000 0.00747 0.00715 0.07813 D6 2.75359 0.00002 0.00000 0.01490 0.01493 2.76852 D7 -1.83229 0.00008 0.00000 0.01610 0.01589 -1.81640 D8 -1.95128 0.00001 0.00000 0.05001 0.04996 -1.90132 D9 2.94951 0.00009 0.00000 0.00506 0.00448 2.95400 D10 -0.65107 0.00018 0.00000 0.01249 0.01226 -0.63881 D11 1.04624 0.00024 0.00000 0.01368 0.01322 1.05947 D12 0.92725 0.00017 0.00000 0.04759 0.04729 0.97454 D13 0.58433 -0.00036 0.00000 -0.00248 -0.00230 0.58203 D14 -2.98528 0.00013 0.00000 0.00828 0.00870 -2.97658 D15 -1.01806 0.00014 0.00000 0.00806 0.00871 -1.00936 D16 -0.94877 0.00023 0.00000 0.04190 0.04182 -0.90694 D17 -1.41342 -0.00047 0.00000 -0.05311 -0.05349 -1.46690 D18 -2.79387 -0.00027 0.00000 0.00441 0.00440 -2.78948 D19 -0.08030 0.00022 0.00000 0.01516 0.01540 -0.06490 D20 1.88692 0.00023 0.00000 0.01495 0.01540 1.90232 D21 1.95622 0.00033 0.00000 0.04878 0.04852 2.00473 D22 1.49156 -0.00037 0.00000 -0.04622 -0.04679 1.44477 D23 -0.84022 -0.00006 0.00000 -0.07506 -0.07448 -0.91470 D24 1.34069 0.00030 0.00000 -0.05718 -0.05669 1.28400 D25 0.93838 0.00003 0.00000 -0.06754 -0.06764 0.87073 D26 -1.34506 -0.00058 0.00000 -0.06209 -0.06219 -1.40725 D27 1.41106 0.00051 0.00000 -0.01187 -0.01226 1.39880 D28 -0.87237 -0.00010 0.00000 -0.00642 -0.00681 -0.87919 D29 -2.25570 -0.00051 0.00000 -0.09646 -0.09626 -2.35196 D30 2.13351 -0.00009 0.00000 -0.07399 -0.07456 2.05895 D31 -0.22426 -0.00008 0.00000 -0.06742 -0.06597 -0.29023 D32 1.43088 0.00022 0.00000 -0.02788 -0.02772 1.40316 D33 1.27483 0.00008 0.00000 -0.02176 -0.02181 1.25302 D34 -0.06351 -0.00005 0.00000 0.07742 0.07724 0.01373 D35 -0.47757 0.00000 0.00000 0.06407 0.06433 -0.41325 D36 -0.05085 -0.00017 0.00000 0.10697 0.10711 0.05626 D37 -1.69250 -0.00005 0.00000 0.04894 0.04920 -1.64330 D38 2.01557 -0.00005 0.00000 0.04403 0.04404 2.05961 D39 -0.14841 -0.00001 0.00000 0.12090 0.12072 -0.02769 D40 -0.56248 0.00003 0.00000 0.10754 0.10781 -0.45467 D41 -0.13575 -0.00014 0.00000 0.15044 0.15060 0.01484 D42 -1.77741 -0.00001 0.00000 0.09241 0.09268 -1.68472 D43 1.93067 -0.00002 0.00000 0.08751 0.08752 2.01819 D44 0.39004 -0.00002 0.00000 0.06197 0.06138 0.45142 D45 -0.02402 0.00003 0.00000 0.04862 0.04847 0.02445 D46 0.40270 -0.00014 0.00000 0.09152 0.09126 0.49396 D47 -1.23895 -0.00001 0.00000 0.03349 0.03335 -1.20560 D48 2.46912 -0.00002 0.00000 0.02859 0.02818 2.49730 D49 1.70661 -0.00006 0.00000 0.05259 0.05224 1.75885 D50 1.29255 -0.00001 0.00000 0.03923 0.03933 1.33188 D51 1.71927 -0.00018 0.00000 0.08213 0.08211 1.80139 D52 0.07762 -0.00005 0.00000 0.02410 0.02420 0.10182 D53 -2.49749 -0.00006 0.00000 0.01920 0.01904 -2.47845 D54 -2.01050 -0.00039 0.00000 0.05888 0.05876 -1.95174 D55 -2.42457 -0.00034 0.00000 0.04552 0.04585 -2.37872 D56 -1.99784 -0.00052 0.00000 0.08842 0.08863 -1.90921 D57 2.64369 -0.00039 0.00000 0.03039 0.03072 2.67441 D58 0.06858 -0.00040 0.00000 0.02549 0.02556 0.09414 D59 2.75855 0.00071 0.00000 0.01243 0.01255 2.77110 D60 2.44565 0.00075 0.00000 -0.00335 -0.00279 2.44286 D61 2.59801 0.00046 0.00000 0.03667 0.03669 2.63471 D62 -1.42777 0.00092 0.00000 0.01836 0.01780 -1.40997 D63 1.15519 0.00056 0.00000 0.02252 0.02237 1.17757 D64 1.13898 -0.00004 0.00000 -0.03555 -0.03549 1.10348 D65 1.31058 0.00010 0.00000 -0.00969 -0.01041 1.30017 D66 1.42488 -0.00015 0.00000 -0.04972 -0.04990 1.37498 D67 -0.94428 -0.00032 0.00000 -0.02526 -0.02472 -0.96900 D68 2.72270 -0.00035 0.00000 -0.02963 -0.02940 2.69331 D69 -3.10928 -0.00041 0.00000 -0.05948 -0.05948 3.11443 D70 -1.03585 -0.00016 0.00000 -0.06005 -0.06005 -1.09590 D71 1.08332 -0.00031 0.00000 -0.05919 -0.05919 1.02413 D72 -1.40775 -0.00024 0.00000 -0.04352 -0.04337 -1.45112 D73 0.73006 -0.00008 0.00000 -0.04505 -0.04492 0.68514 D74 2.82279 -0.00047 0.00000 -0.04707 -0.04662 2.77617 D75 -1.04939 -0.00011 0.00000 -0.01880 -0.01780 -1.06718 D76 1.08865 0.00005 0.00000 -0.01781 -0.01711 1.07154 D77 -3.08312 -0.00022 0.00000 -0.01507 -0.01477 -3.09789 Item Value Threshold Converged? Maximum Force 0.001952 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.193999 0.001800 NO RMS Displacement 0.050240 0.001200 NO Predicted change in Energy=-5.399852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225535 1.491589 0.034661 2 1 0 -2.227218 1.548888 -0.345933 3 6 0 -0.451038 0.374562 -0.285399 4 1 0 -0.906441 -0.405883 -0.866249 5 6 0 -0.636083 2.617488 0.545176 6 1 0 -1.200412 3.528844 0.628153 7 1 0 0.189575 2.539548 1.221999 8 6 0 0.906427 0.365519 -0.116231 9 1 0 1.361672 0.905444 0.687203 10 1 0 1.496948 -0.443194 -0.508145 11 6 0 0.710517 3.181686 -1.029470 12 6 0 1.521190 2.141822 -1.412586 13 1 0 1.123747 3.916051 -0.366336 14 1 0 2.491115 2.049532 -0.967730 15 8 0 -0.266665 3.674203 -1.929193 16 8 0 1.516953 1.596898 -2.695123 17 6 0 0.265724 4.588107 -2.920639 18 1 0 -0.563527 4.865163 -3.553407 19 1 0 0.669777 5.475219 -2.445901 20 1 0 1.038238 4.106341 -3.502167 21 6 0 0.291976 1.094610 -3.285222 22 1 0 0.102218 0.084436 -2.951042 23 1 0 -0.547194 1.726982 -3.043964 24 1 0 0.475177 1.092986 -4.349457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073082 0.000000 3 C 1.396436 2.130145 0.000000 4 H 2.124584 2.415845 1.074184 0.000000 5 C 1.369571 2.113692 2.398919 3.347534 0.000000 6 H 2.122091 2.433804 3.368328 4.219209 1.075139 7 H 2.123799 3.046425 2.714738 3.773273 1.070455 8 C 2.415795 3.357507 1.367996 2.108098 2.808587 9 H 2.731852 3.789660 2.124549 3.045838 2.634822 10 H 3.383776 4.226596 2.124380 2.430208 3.876478 11 C 2.781564 3.429801 3.127746 3.938507 2.147362 12 C 3.172038 3.942065 2.878097 3.561275 2.951765 13 H 3.399696 4.102785 3.876680 4.801113 2.369414 14 H 3.889675 4.785388 3.453602 4.193178 3.520060 15 O 3.088682 3.296580 3.691027 4.264535 2.715809 16 O 3.870924 4.420386 3.342734 3.637135 4.022028 17 C 4.532778 4.699013 5.021175 5.525796 4.087600 18 H 4.969254 4.904431 5.555001 5.926410 4.675008 19 H 5.061097 5.312111 5.651611 6.290240 4.338023 20 H 4.946791 5.212060 5.147010 5.575840 4.626123 21 C 3.671792 3.897708 3.173244 3.088546 4.225210 22 H 3.557728 3.789126 2.737867 2.367312 4.380066 23 H 3.161248 3.183326 3.073754 3.069302 3.699030 24 H 4.719301 4.851700 4.229725 4.035866 5.245612 6 7 8 9 10 6 H 0.000000 7 H 1.806495 0.000000 8 C 3.872919 2.651629 0.000000 9 H 3.667423 2.080892 1.069707 0.000000 10 H 4.933965 3.687733 1.075327 1.807203 0.000000 11 C 2.553406 2.398506 2.967015 2.924422 3.745665 12 C 3.673630 2.978661 2.283357 2.441965 2.738779 13 H 2.557469 2.300053 3.565958 3.198485 4.377489 14 H 4.285158 3.214360 2.464180 2.307245 2.722732 15 O 2.726358 3.380178 3.950995 4.142829 4.699220 16 O 4.707510 4.241977 2.922280 3.455771 2.990861 17 C 3.983154 4.622103 5.109349 5.270639 5.714021 18 H 4.435855 5.364713 5.849935 6.112981 6.457386 19 H 4.090940 4.722526 5.620712 5.583718 6.282255 20 H 4.733349 5.049040 5.047343 5.282156 5.465606 21 C 4.844298 4.734276 3.309324 4.118276 3.395432 22 H 5.135311 4.842465 2.960052 3.936636 2.862064 23 H 4.142202 4.404716 3.540934 4.270866 3.913893 24 H 5.789439 5.763266 4.316872 5.117518 4.261401 11 12 13 14 15 11 C 0.000000 12 C 1.373056 0.000000 13 H 1.072287 2.097734 0.000000 14 H 2.110951 1.071060 2.390662 0.000000 15 O 1.416672 2.410705 2.105768 3.342053 0.000000 16 O 2.436451 1.393508 3.310036 2.034148 2.843086 17 C 2.398412 3.136037 2.777108 3.900075 1.449698 18 H 3.290523 4.042987 3.728958 4.893296 2.035826 19 H 2.695966 3.592239 2.638501 4.151819 2.094653 20 H 2.660191 2.908423 3.142763 3.572770 2.088961 21 C 3.101528 2.472729 4.143944 3.334495 2.967355 22 H 3.695324 2.934820 4.733445 3.674501 3.750557 23 H 2.784992 2.666777 3.841062 3.694064 2.261212 24 H 3.929423 3.289288 4.924997 4.051551 3.615341 16 17 18 19 20 16 O 0.000000 17 C 3.250194 0.000000 18 H 3.968200 1.079265 0.000000 19 H 3.977587 1.084252 1.766289 0.000000 20 H 2.679140 1.080301 1.773157 1.767849 0.000000 21 C 1.449510 3.512568 3.875678 4.476263 3.110385 22 H 2.086747 4.506741 4.864300 5.444064 4.166004 23 H 2.097455 2.976924 3.179305 3.985972 2.895667 24 H 2.018922 3.781701 3.992734 4.781774 3.180447 21 22 23 24 21 C 0.000000 22 H 1.080804 0.000000 23 H 1.078103 1.768708 0.000000 24 H 1.079890 1.764040 1.775249 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.669639 1.073370 0.888686 2 1 0 1.519296 1.315701 1.923180 3 6 0 2.137977 -0.200767 0.561167 4 1 0 2.371097 -0.874843 1.364378 5 6 0 1.120720 1.876432 -0.075422 6 1 0 0.607355 2.778496 0.205043 7 1 0 1.513643 1.876618 -1.071156 8 6 0 2.056743 -0.693866 -0.712279 9 1 0 2.147657 -0.044708 -1.557620 10 1 0 2.282411 -1.726491 -0.909987 11 6 0 -0.556321 0.711242 -0.739521 12 6 0 -0.191655 -0.565524 -1.089048 13 1 0 -0.694106 1.422912 -1.529673 14 1 0 0.032252 -0.778346 -2.114592 15 8 0 -1.375759 0.917521 0.397549 16 8 0 -0.672200 -1.704717 -0.446258 17 6 0 -2.785518 0.692747 0.145195 18 1 0 -3.290852 0.853377 1.085221 19 1 0 -3.159693 1.395724 -0.590617 20 1 0 -2.950652 -0.316427 -0.203153 21 6 0 -0.530050 -1.864945 0.987339 22 1 0 0.450601 -2.251991 1.225365 23 1 0 -0.694476 -0.933087 1.503975 24 1 0 -1.280059 -2.591500 1.262592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7051221 1.1834244 0.9016858 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.8097500634 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083529320 A.U. after 12 cycles Convg = 0.7600D-08 -V/T = 2.0025 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 0.000120177 -0.000308288 -0.000263863 2 1 0.000165188 0.000081508 0.000060074 3 6 -0.000109473 -0.001102259 0.000256111 4 1 0.000213478 0.000118939 0.000065333 5 6 -0.002641175 0.002135159 0.000212879 6 1 0.000310545 -0.001439776 -0.000396076 7 1 0.001283634 -0.000573349 0.000535471 8 6 -0.000459013 -0.001763232 -0.000062391 9 1 0.000718937 0.001170702 0.000426226 10 1 -0.000808929 0.000666475 0.000227676 11 6 0.000726905 0.002762263 -0.000182158 12 6 0.001846352 -0.001289754 -0.001718740 13 1 -0.000160066 0.000777784 0.001204748 14 1 -0.001498988 0.000601294 -0.000348882 15 8 -0.000037099 -0.000541193 0.001713639 16 8 -0.003069488 -0.000221039 0.000042927 17 6 0.000598894 -0.000838062 0.000139876 18 1 0.000188871 -0.000003648 -0.000165473 19 1 0.000113400 -0.000071610 -0.000083767 20 1 0.000202578 -0.000089415 -0.000306695 21 6 0.000485205 0.000496136 -0.000166535 22 1 0.000729735 0.000855100 -0.000652556 23 1 0.002141649 -0.001130806 -0.000450032 24 1 -0.001061319 -0.000292928 -0.000087794 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069488 RMS 0.000977652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002846573 RMS 0.000541589 Search for a saddle point. Step number 71 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 58 62 63 64 66 67 68 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04787 -0.00006 0.00239 0.00444 0.00547 Eigenvalues --- 0.01016 0.01298 0.01427 0.01734 0.01786 Eigenvalues --- 0.02009 0.02098 0.02355 0.02583 0.02989 Eigenvalues --- 0.03389 0.03756 0.04385 0.05009 0.05243 Eigenvalues --- 0.06436 0.06686 0.06909 0.07756 0.08476 Eigenvalues --- 0.08876 0.09603 0.09662 0.10440 0.10708 Eigenvalues --- 0.11204 0.12234 0.12373 0.13553 0.14023 Eigenvalues --- 0.14598 0.14985 0.15349 0.16615 0.17472 Eigenvalues --- 0.21353 0.22193 0.27538 0.28037 0.29496 Eigenvalues --- 0.30012 0.30515 0.31024 0.32108 0.33477 Eigenvalues --- 0.34202 0.34887 0.37609 0.37844 0.39450 Eigenvalues --- 0.39772 0.39964 0.40327 0.40499 0.41130 Eigenvalues --- 0.42824 0.43999 0.46236 0.49801 0.76558 Eigenvalues --- 2.34240 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.44485 -0.33935 -0.32324 -0.25222 -0.24868 D6 D10 D57 R17 R15 1 -0.22660 -0.16277 -0.14329 -0.14099 -0.13839 RFO step: Lambda0=1.039030634D-05 Lambda=-5.22116249D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.04865901 RMS(Int)= 0.00285621 Iteration 2 RMS(Cart)= 0.00305632 RMS(Int)= 0.00059523 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00059521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02783 -0.00017 0.00000 -0.00054 -0.00054 2.02729 R2 2.63888 0.00059 0.00000 -0.00073 -0.00008 2.63880 R3 2.58811 0.00079 0.00000 0.00476 0.00515 2.59327 R4 2.02991 -0.00021 0.00000 -0.00120 -0.00120 2.02871 R5 2.58514 -0.00019 0.00000 0.00074 0.00100 2.58614 R6 2.03172 -0.00129 0.00000 -0.00793 -0.00765 2.02407 R7 2.02287 0.00108 0.00000 0.00498 0.00532 2.02819 R8 4.05793 0.00035 0.00000 0.04169 0.04133 4.09925 R9 4.47754 0.00019 0.00000 -0.00506 -0.00521 4.47233 R10 4.82524 0.00002 0.00000 0.06142 0.06132 4.88656 R11 4.53252 0.00026 0.00000 0.02434 0.02399 4.55652 R12 2.02145 0.00098 0.00000 0.00723 0.00738 2.02883 R13 2.03207 -0.00087 0.00000 -0.00350 -0.00370 2.02837 R14 4.31492 0.00049 0.00000 -0.02303 -0.02345 4.29147 R15 4.65663 0.00007 0.00000 -0.01277 -0.01335 4.64327 R16 6.69140 0.00025 0.00000 -0.23052 -0.23098 6.46042 R17 4.61464 -0.00002 0.00000 -0.03529 -0.03505 4.57959 R18 5.17554 -0.00006 0.00000 -0.05158 -0.05101 5.12453 R19 2.59470 0.00104 0.00000 0.00770 0.00705 2.60175 R20 2.02633 0.00107 0.00000 0.00503 0.00540 2.03173 R21 2.67712 -0.00210 0.00000 -0.01180 -0.01180 2.66532 R22 2.02401 -0.00146 0.00000 -0.00997 -0.00932 2.01469 R23 2.63335 0.00061 0.00000 0.00097 0.00034 2.63368 R24 2.73953 0.00006 0.00000 0.00306 0.00306 2.74259 R25 2.73918 -0.00123 0.00000 -0.01586 -0.01535 2.72383 R26 2.03952 -0.00005 0.00000 -0.00030 -0.00030 2.03922 R27 2.04894 -0.00005 0.00000 0.00030 0.00030 2.04924 R28 2.04147 0.00035 0.00000 -0.00039 -0.00039 2.04108 R29 2.04242 -0.00113 0.00000 -0.00356 -0.00356 2.03886 R30 2.03732 -0.00171 0.00000 -0.01573 -0.01424 2.02308 R31 2.04070 -0.00009 0.00000 0.00098 0.00098 2.04167 A1 2.07047 -0.00015 0.00000 -0.00038 -0.00038 2.07009 A2 2.08296 -0.00029 0.00000 -0.00149 -0.00159 2.08138 A3 2.09939 0.00046 0.00000 0.00407 0.00413 2.10352 A4 2.06006 0.00027 0.00000 0.00158 0.00158 2.06164 A5 2.12621 -0.00025 0.00000 -0.00208 -0.00216 2.12406 A6 2.07459 -0.00004 0.00000 -0.00206 -0.00202 2.07258 A7 2.09406 0.00009 0.00000 0.00064 0.00129 2.09535 A8 2.10342 -0.00037 0.00000 -0.00974 -0.00962 2.09380 A9 1.78498 -0.00009 0.00000 -0.00977 -0.01029 1.77469 A10 2.24825 0.00016 0.00000 -0.00454 -0.00567 2.24258 A11 2.00179 0.00033 0.00000 0.01008 0.00941 2.01120 A12 1.52576 -0.00004 0.00000 -0.00533 -0.00530 1.52046 A13 1.27684 -0.00017 0.00000 0.01278 0.01331 1.29016 A14 2.10813 -0.00008 0.00000 0.00699 0.00603 2.11416 A15 2.09998 -0.00012 0.00000 -0.00603 -0.00561 2.09437 A16 1.76381 0.00032 0.00000 0.01884 0.01815 1.78195 A17 2.20296 -0.00003 0.00000 0.01392 0.01300 2.21596 A18 1.03311 0.00081 0.00000 0.01048 0.01320 1.04631 A19 2.00383 0.00024 0.00000 0.00198 0.00234 2.00617 A20 1.20351 -0.00019 0.00000 -0.02381 -0.02302 1.18048 A21 2.21636 -0.00031 0.00000 0.05574 0.05522 2.27158 A22 1.60567 0.00021 0.00000 0.00207 0.00266 1.60833 A23 1.78570 -0.00052 0.00000 -0.06681 -0.06798 1.71772 A24 0.85263 -0.00024 0.00000 0.04096 0.04017 0.89280 A25 1.28234 -0.00064 0.00000 0.03708 0.03625 1.31859 A26 1.95613 0.00013 0.00000 -0.00745 -0.00800 1.94813 A27 1.69562 0.00034 0.00000 0.01825 0.01855 1.71418 A28 0.74435 0.00002 0.00000 -0.00583 -0.00584 0.73851 A29 2.38323 -0.00020 0.00000 -0.01472 -0.01561 2.36762 A30 1.36313 -0.00032 0.00000 -0.03774 -0.03746 1.32567 A31 1.41902 0.00069 0.00000 0.03973 0.04003 1.45906 A32 1.75931 0.00005 0.00000 -0.02558 -0.02581 1.73350 A33 1.25196 -0.00018 0.00000 -0.00037 0.00027 1.25223 A34 2.14055 0.00068 0.00000 0.02513 0.02457 2.16512 A35 2.05296 0.00085 0.00000 0.01960 0.01956 2.07252 A36 2.08672 -0.00105 0.00000 -0.01736 -0.01716 2.06956 A37 2.00478 0.00019 0.00000 0.00609 0.00599 2.01076 A38 1.84604 -0.00010 0.00000 0.00514 0.00529 1.85133 A39 1.79005 0.00011 0.00000 0.01762 0.01772 1.80777 A40 0.70375 0.00009 0.00000 0.00823 0.00831 0.71206 A41 1.67594 -0.00031 0.00000 0.02117 0.02127 1.69721 A42 1.22216 -0.00003 0.00000 -0.01298 -0.01273 1.20943 A43 2.20584 0.00040 0.00000 0.01580 0.01588 2.22172 A44 2.23629 -0.00027 0.00000 0.00830 0.00775 2.24404 A45 1.35874 0.00020 0.00000 0.02010 0.02014 1.37887 A46 1.50557 0.00033 0.00000 0.00504 0.00554 1.51111 A47 2.07605 -0.00030 0.00000 -0.00109 -0.00088 2.07517 A48 2.15455 -0.00016 0.00000 -0.02351 -0.02431 2.13024 A49 1.92978 0.00043 0.00000 0.01169 0.01200 1.94178 A50 1.98253 -0.00285 0.00000 -0.00732 -0.00732 1.97521 A51 2.10919 0.00124 0.00000 0.00810 0.00472 2.11391 A52 1.85525 0.00028 0.00000 0.00017 0.00017 1.85542 A53 1.93178 0.00009 0.00000 0.00017 0.00017 1.93196 A54 1.92796 0.00004 0.00000 0.00361 0.00361 1.93157 A55 1.91028 -0.00001 0.00000 -0.00004 -0.00004 1.91024 A56 1.92657 -0.00026 0.00000 -0.00137 -0.00137 1.92520 A57 1.91143 -0.00013 0.00000 -0.00249 -0.00249 1.90894 A58 1.92450 -0.00036 0.00000 0.00071 -0.00017 1.92433 A59 1.94276 -0.00091 0.00000 -0.00929 -0.00813 1.93464 A60 1.83211 0.00147 0.00000 0.01397 0.01427 1.84638 A61 1.92024 0.00064 0.00000 0.00777 0.00762 1.92787 A62 1.91038 -0.00042 0.00000 -0.00637 -0.00636 1.90402 A63 1.93207 -0.00040 0.00000 -0.00683 -0.00723 1.92485 A64 1.20249 0.00100 0.00000 0.04015 0.04122 1.24370 D1 -0.04659 -0.00003 0.00000 0.02508 0.02514 -0.02144 D2 2.86692 -0.00011 0.00000 0.01194 0.01220 2.87912 D3 -2.92433 -0.00008 0.00000 0.01593 0.01602 -2.90831 D4 -0.01081 -0.00017 0.00000 0.00279 0.00307 -0.00774 D5 0.07813 0.00003 0.00000 -0.00085 -0.00085 0.07728 D6 2.76852 0.00027 0.00000 0.00416 0.00425 2.77276 D7 -1.81640 -0.00025 0.00000 -0.01483 -0.01484 -1.83124 D8 -1.90132 -0.00017 0.00000 0.01147 0.01170 -1.88962 D9 2.95400 0.00010 0.00000 0.00854 0.00852 2.96252 D10 -0.63881 0.00034 0.00000 0.01356 0.01362 -0.62519 D11 1.05947 -0.00018 0.00000 -0.00544 -0.00547 1.05400 D12 0.97454 -0.00010 0.00000 0.02087 0.02108 0.99562 D13 0.58203 -0.00017 0.00000 0.00332 0.00324 0.58527 D14 -2.97658 -0.00001 0.00000 0.01196 0.01154 -2.96503 D15 -1.00936 0.00017 0.00000 0.00135 0.00141 -1.00795 D16 -0.90694 0.00016 0.00000 0.02322 0.02333 -0.88361 D17 -1.46690 -0.00012 0.00000 -0.06590 -0.06648 -1.53339 D18 -2.78948 -0.00022 0.00000 -0.00946 -0.00933 -2.79881 D19 -0.06490 -0.00006 0.00000 -0.00083 -0.00103 -0.06593 D20 1.90232 0.00012 0.00000 -0.01143 -0.01116 1.89116 D21 2.00473 0.00011 0.00000 0.01043 0.01076 2.01549 D22 1.44477 -0.00017 0.00000 -0.07868 -0.07905 1.36572 D23 -0.91470 0.00058 0.00000 -0.03625 -0.03628 -0.95097 D24 1.28400 -0.00039 0.00000 -0.04908 -0.04901 1.23499 D25 0.87073 0.00016 0.00000 -0.04071 -0.04086 0.82987 D26 -1.40725 0.00034 0.00000 -0.02589 -0.02528 -1.43254 D27 1.39880 0.00090 0.00000 0.02172 0.02239 1.42119 D28 -0.87919 0.00108 0.00000 0.03655 0.03797 -0.84121 D29 -2.35196 -0.00018 0.00000 -0.12095 -0.12024 -2.47220 D30 2.05895 -0.00068 0.00000 -0.11469 -0.11655 1.94241 D31 -0.29023 -0.00009 0.00000 -0.09136 -0.08955 -0.37977 D32 1.40316 0.00033 0.00000 -0.05258 -0.05256 1.35059 D33 1.25302 0.00015 0.00000 -0.06052 -0.06096 1.19206 D34 0.01373 -0.00010 0.00000 0.04683 0.04693 0.06066 D35 -0.41325 -0.00024 0.00000 0.03358 0.03400 -0.37924 D36 0.05626 -0.00021 0.00000 0.07005 0.07042 0.12668 D37 -1.64330 -0.00006 0.00000 0.03673 0.03692 -1.60638 D38 2.05961 -0.00014 0.00000 0.06003 0.05965 2.11926 D39 -0.02769 -0.00032 0.00000 0.07225 0.07182 0.04413 D40 -0.45467 -0.00046 0.00000 0.05899 0.05889 -0.39578 D41 0.01484 -0.00042 0.00000 0.09546 0.09531 0.11015 D42 -1.68472 -0.00028 0.00000 0.06215 0.06180 -1.62292 D43 2.01819 -0.00035 0.00000 0.08544 0.08454 2.10272 D44 0.45142 0.00015 0.00000 0.03420 0.03414 0.48556 D45 0.02445 0.00001 0.00000 0.02095 0.02121 0.04566 D46 0.49396 0.00004 0.00000 0.05742 0.05762 0.55158 D47 -1.20560 0.00019 0.00000 0.02410 0.02412 -1.18148 D48 2.49730 0.00011 0.00000 0.04740 0.04685 2.54416 D49 1.75885 0.00002 0.00000 0.02234 0.02206 1.78091 D50 1.33188 -0.00013 0.00000 0.00909 0.00913 1.34101 D51 1.80139 -0.00009 0.00000 0.04556 0.04555 1.84694 D52 0.10182 0.00006 0.00000 0.01224 0.01205 0.11387 D53 -2.47845 -0.00002 0.00000 0.03554 0.03478 -2.44367 D54 -1.95174 0.00007 0.00000 0.04006 0.03999 -1.91175 D55 -2.37872 -0.00008 0.00000 0.02681 0.02706 -2.35166 D56 -1.90921 -0.00004 0.00000 0.06328 0.06348 -1.84573 D57 2.67441 0.00011 0.00000 0.02996 0.02997 2.70439 D58 0.09414 0.00003 0.00000 0.05326 0.05271 0.14684 D59 2.77110 0.00054 0.00000 -0.00754 -0.00750 2.76360 D60 2.44286 0.00065 0.00000 -0.01384 -0.01348 2.42938 D61 2.63471 0.00086 0.00000 0.02300 0.02344 2.65815 D62 -1.40997 0.00044 0.00000 -0.01177 -0.01227 -1.42224 D63 1.17757 0.00071 0.00000 0.00997 0.00963 1.18719 D64 1.10348 -0.00027 0.00000 -0.12735 -0.12734 0.97615 D65 1.30017 -0.00038 0.00000 -0.10655 -0.10695 1.19322 D66 1.37498 -0.00030 0.00000 -0.13294 -0.13302 1.24196 D67 -0.96900 -0.00014 0.00000 -0.13521 -0.13463 -1.10364 D68 2.69331 -0.00002 0.00000 -0.11110 -0.11087 2.58244 D69 3.11443 -0.00006 0.00000 0.08227 0.08227 -3.08649 D70 -1.09590 0.00014 0.00000 0.08242 0.08242 -1.01349 D71 1.02413 0.00006 0.00000 0.08181 0.08181 1.10595 D72 -1.45112 -0.00028 0.00000 0.03733 0.03770 -1.41342 D73 0.68514 -0.00035 0.00000 0.04135 0.04172 0.72686 D74 2.77617 -0.00043 0.00000 0.03666 0.03727 2.81344 D75 -1.06718 0.00061 0.00000 -0.03561 -0.03423 -1.10141 D76 1.07154 -0.00003 0.00000 -0.03563 -0.03472 1.03682 D77 -3.09789 -0.00040 0.00000 -0.04293 -0.04240 -3.14029 Item Value Threshold Converged? Maximum Force 0.002847 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.305785 0.001800 NO RMS Displacement 0.049342 0.001200 NO Predicted change in Energy=-3.452057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241454 1.517585 0.064233 2 1 0 -2.253673 1.591637 -0.283357 3 6 0 -0.488851 0.399833 -0.302000 4 1 0 -0.961617 -0.353804 -0.902858 5 6 0 -0.629734 2.628164 0.589226 6 1 0 -1.183121 3.536640 0.714417 7 1 0 0.219719 2.517060 1.235755 8 6 0 0.872196 0.371957 -0.161855 9 1 0 1.357399 0.883136 0.648032 10 1 0 1.440287 -0.427777 -0.597536 11 6 0 0.700098 3.201830 -1.025711 12 6 0 1.515493 2.159643 -1.405861 13 1 0 1.091737 3.947648 -0.357646 14 1 0 2.473442 2.061602 -0.948312 15 8 0 -0.274469 3.662406 -1.935326 16 8 0 1.524918 1.665175 -2.708846 17 6 0 0.258832 4.574393 -2.930409 18 1 0 -0.580966 4.898094 -3.525750 19 1 0 0.717451 5.434506 -2.455205 20 1 0 0.988881 4.076538 -3.551511 21 6 0 0.351356 1.056405 -3.283088 22 1 0 0.264032 0.031925 -2.956157 23 1 0 -0.529079 1.607964 -3.024769 24 1 0 0.504265 1.074282 -4.352470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072795 0.000000 3 C 1.396391 2.129634 0.000000 4 H 2.125011 2.416181 1.073549 0.000000 5 C 1.372299 2.114939 2.404078 3.350910 0.000000 6 H 2.121963 2.434065 3.369670 4.219029 1.071093 7 H 2.122838 3.046601 2.710981 3.769760 1.073272 8 C 2.414766 3.357594 1.368527 2.106819 2.812541 9 H 2.738135 3.795958 2.131849 3.051740 2.645237 10 H 3.378478 4.221621 2.119871 2.422362 3.877134 11 C 2.791824 3.445079 3.128665 3.926694 2.169232 12 C 3.189698 3.973569 2.886665 3.564618 2.966796 13 H 3.395139 4.092441 3.884372 4.797501 2.366657 14 H 3.888658 4.796733 3.457510 4.199510 3.509233 15 O 3.087646 3.306710 3.654873 4.203345 2.751224 16 O 3.919767 4.490674 3.383676 3.677054 4.055509 17 C 4.534624 4.713427 4.989440 5.466954 4.118882 18 H 4.975145 4.923791 5.534926 5.882762 4.699787 19 H 5.052440 5.320916 5.607084 6.223632 4.354197 20 H 4.959461 5.231608 5.124566 5.517947 4.675833 21 C 3.735544 4.008869 3.166057 3.062365 4.292759 22 H 3.687334 3.989411 2.783296 2.422197 4.484308 23 H 3.171369 3.238800 2.979038 2.922008 3.756581 24 H 4.769834 4.942829 4.224626 4.010992 5.302911 6 7 8 9 10 6 H 0.000000 7 H 1.810883 0.000000 8 C 3.873939 2.642065 0.000000 9 H 3.674198 2.075920 1.073612 0.000000 10 H 4.931541 3.677337 1.073369 1.810194 0.000000 11 C 2.585857 2.411204 2.963789 2.934247 3.728976 12 C 3.697866 2.963935 2.270948 2.423415 2.711787 13 H 2.548180 2.312126 3.587771 3.236233 4.395837 14 H 4.279119 3.171256 2.457114 2.276544 2.717989 15 O 2.804033 3.407609 3.909872 4.130506 4.632458 16 O 4.749167 4.241360 2.930123 3.450838 2.974095 17 C 4.054739 4.646619 5.069672 5.257135 5.644452 18 H 4.493903 5.383526 5.823520 6.107177 6.405061 19 H 4.154585 4.731006 5.559929 5.545682 6.191914 20 H 4.817388 5.093281 5.022679 5.288648 5.405423 21 C 4.948356 4.750872 3.237567 4.061508 3.255881 22 H 5.277348 4.873396 2.879862 3.861372 2.675443 23 H 4.257825 4.420319 3.418707 4.192093 3.730161 24 H 5.880801 5.778481 4.264960 5.076357 4.151126 11 12 13 14 15 11 C 0.000000 12 C 1.376785 0.000000 13 H 1.075145 2.115487 0.000000 14 H 2.109706 1.066129 2.411465 0.000000 15 O 1.410429 2.396371 2.106408 3.329833 0.000000 16 O 2.423753 1.393685 3.305370 2.038708 2.797331 17 C 2.388832 3.120010 2.775904 3.891956 1.451316 18 H 3.281559 4.048232 3.706503 4.900845 2.037232 19 H 2.651151 3.530258 2.598190 4.090319 2.096311 20 H 2.688527 2.925000 3.198119 3.611168 2.092753 21 C 3.133722 2.469074 4.179193 3.311321 2.999893 22 H 3.736987 2.914920 4.771818 3.610059 3.809525 23 H 2.836814 2.665611 3.900603 3.678667 2.339325 24 H 3.953749 3.298953 4.955802 4.054719 3.625934 16 17 18 19 20 16 O 0.000000 17 C 3.180505 0.000000 18 H 3.943836 1.079108 0.000000 19 H 3.863185 1.084410 1.766265 0.000000 20 H 2.609999 1.080093 1.772015 1.766250 0.000000 21 C 1.441389 3.536832 3.960641 4.470703 3.098337 22 H 2.078101 4.542544 4.971726 5.444670 4.151958 23 H 2.078938 3.070734 3.328457 4.064562 2.945423 24 H 2.022965 3.785931 4.059893 4.759897 3.144826 21 22 23 24 21 C 0.000000 22 H 1.078921 0.000000 23 H 1.070566 1.765682 0.000000 24 H 1.080407 1.758951 1.765052 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.726085 1.048524 0.868770 2 1 0 1.607911 1.329156 1.897443 3 6 0 2.118804 -0.258498 0.573177 4 1 0 2.307016 -0.927617 1.391323 5 6 0 1.212408 1.860412 -0.111116 6 1 0 0.762979 2.797117 0.149343 7 1 0 1.592812 1.798265 -1.112787 8 6 0 1.999864 -0.777391 -0.687565 9 1 0 2.123909 -0.158936 -1.556340 10 1 0 2.154768 -1.826576 -0.852899 11 6 0 -0.542397 0.745483 -0.730117 12 6 0 -0.222872 -0.544320 -1.090461 13 1 0 -0.664289 1.483101 -1.502774 14 1 0 -0.001999 -0.754133 -2.112138 15 8 0 -1.327687 0.948754 0.423708 16 8 0 -0.787751 -1.650437 -0.458184 17 6 0 -2.748234 0.769579 0.186517 18 1 0 -3.242690 1.004258 1.116524 19 1 0 -3.095651 1.444890 -0.587563 20 1 0 -2.960752 -0.248641 -0.104455 21 6 0 -0.560375 -1.904608 0.942280 22 1 0 0.395811 -2.383713 1.084538 23 1 0 -0.611860 -0.996867 1.507494 24 1 0 -1.344164 -2.581927 1.249187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6943207 1.1912475 0.8982217 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.7927367151 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083255228 A.U. after 13 cycles Convg = 0.5802D-08 -V/T = 2.0025 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 0.000812223 0.001853817 0.000688115 2 1 0.000048329 0.000222955 -0.000404014 3 6 0.000514197 0.000993390 0.000337214 4 1 -0.000383950 -0.000319014 0.000359138 5 6 0.000395431 -0.005170841 -0.000928058 6 1 -0.000814528 0.001278938 -0.000065602 7 1 -0.000471301 0.000953704 -0.000564387 8 6 0.000973559 0.000677347 0.000733407 9 1 -0.001300791 -0.001108723 -0.001294649 10 1 0.000525857 -0.000804096 0.000763940 11 6 0.003313988 -0.001530136 0.001981989 12 6 -0.004106996 0.004895570 0.001191351 13 1 -0.000266614 -0.001274970 -0.000548068 14 1 0.002337235 0.000120702 0.000645841 15 8 -0.000758533 0.001649751 -0.000143397 16 8 0.002254787 -0.001247573 -0.001395159 17 6 -0.000108755 -0.000293495 -0.000906809 18 1 -0.000020573 -0.000009694 -0.000162007 19 1 -0.000348052 0.000073219 -0.000010040 20 1 0.000120563 -0.000646669 0.000762012 21 6 0.001320014 -0.001484862 -0.002385669 22 1 -0.000709728 -0.000660066 0.000136608 23 1 -0.003752565 0.001426486 0.000879245 24 1 0.000426204 0.000404259 0.000328997 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170841 RMS 0.001469192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003171575 RMS 0.000615985 Search for a saddle point. Step number 72 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 65 66 67 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04636 0.00075 0.00154 0.00304 0.00563 Eigenvalues --- 0.00972 0.01306 0.01448 0.01721 0.01784 Eigenvalues --- 0.02005 0.02107 0.02359 0.02573 0.02965 Eigenvalues --- 0.03403 0.03724 0.04411 0.04953 0.05266 Eigenvalues --- 0.06401 0.06700 0.06980 0.07774 0.08272 Eigenvalues --- 0.08915 0.09568 0.09611 0.10463 0.10707 Eigenvalues --- 0.11203 0.12207 0.12331 0.13495 0.14051 Eigenvalues --- 0.14556 0.15011 0.15392 0.16674 0.17483 Eigenvalues --- 0.21367 0.22194 0.27703 0.28144 0.29519 Eigenvalues --- 0.30124 0.30583 0.31088 0.32025 0.33489 Eigenvalues --- 0.34138 0.34944 0.37611 0.37850 0.39452 Eigenvalues --- 0.39773 0.39963 0.40328 0.40508 0.41149 Eigenvalues --- 0.42791 0.44003 0.46268 0.49824 0.76365 Eigenvalues --- 2.33893 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R9 D6 1 -0.47411 -0.37395 -0.29397 -0.26576 -0.22273 R18 D10 D57 D18 R16 1 -0.20344 -0.16427 -0.14159 0.13697 -0.13665 RFO step: Lambda0=4.523666684D-06 Lambda=-7.23536209D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04352325 RMS(Int)= 0.00095413 Iteration 2 RMS(Cart)= 0.00085813 RMS(Int)= 0.00045622 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00045622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02729 0.00010 0.00000 0.00068 0.00068 2.02797 R2 2.63880 -0.00064 0.00000 -0.00262 -0.00215 2.63665 R3 2.59327 -0.00259 0.00000 -0.00562 -0.00550 2.58777 R4 2.02871 0.00019 0.00000 0.00034 0.00034 2.02905 R5 2.58614 -0.00044 0.00000 0.00036 0.00073 2.58687 R6 2.02407 0.00144 0.00000 0.00531 0.00567 2.02974 R7 2.02819 -0.00052 0.00000 -0.00455 -0.00396 2.02423 R8 4.09925 -0.00007 0.00000 0.00302 0.00254 4.10180 R9 4.47233 -0.00009 0.00000 0.02955 0.02931 4.50165 R10 4.88656 0.00008 0.00000 -0.00126 -0.00114 4.88542 R11 4.55652 -0.00043 0.00000 -0.00997 -0.01044 4.54608 R12 2.02883 -0.00163 0.00000 -0.00635 -0.00585 2.02298 R13 2.02837 0.00027 0.00000 0.00256 0.00280 2.03117 R14 4.29147 0.00000 0.00000 -0.02881 -0.02955 4.26191 R15 4.64327 0.00052 0.00000 -0.04119 -0.04162 4.60166 R16 6.46042 0.00103 0.00000 0.10174 0.10143 6.56185 R17 4.57959 -0.00033 0.00000 0.00479 0.00504 4.58463 R18 5.12453 0.00059 0.00000 -0.01849 -0.01842 5.10611 R19 2.60175 -0.00276 0.00000 -0.00276 -0.00324 2.59850 R20 2.03173 -0.00130 0.00000 -0.00564 -0.00515 2.02657 R21 2.66532 0.00132 0.00000 0.00875 0.00875 2.67408 R22 2.01469 0.00190 0.00000 0.00867 0.00924 2.02393 R23 2.63368 0.00235 0.00000 0.00599 0.00626 2.63995 R24 2.74259 -0.00046 0.00000 -0.00112 -0.00112 2.74147 R25 2.72383 0.00173 0.00000 0.00899 0.00974 2.73357 R26 2.03922 0.00010 0.00000 0.00036 0.00036 2.03958 R27 2.04924 -0.00009 0.00000 -0.00026 -0.00026 2.04898 R28 2.04108 -0.00006 0.00000 -0.00073 -0.00073 2.04035 R29 2.03886 0.00073 0.00000 0.00189 0.00189 2.04076 R30 2.02308 0.00317 0.00000 0.01337 0.01369 2.03677 R31 2.04167 -0.00026 0.00000 -0.00043 -0.00043 2.04124 A1 2.07009 0.00003 0.00000 -0.00061 -0.00063 2.06946 A2 2.08138 -0.00003 0.00000 -0.00077 -0.00080 2.08058 A3 2.10352 -0.00002 0.00000 0.00103 0.00099 2.10451 A4 2.06164 -0.00017 0.00000 -0.00020 -0.00037 2.06127 A5 2.12406 -0.00010 0.00000 -0.00192 -0.00173 2.12233 A6 2.07258 0.00027 0.00000 0.00214 0.00210 2.07467 A7 2.09535 -0.00012 0.00000 -0.00140 -0.00118 2.09417 A8 2.09380 0.00092 0.00000 0.00558 0.00603 2.09982 A9 1.77469 0.00022 0.00000 0.00753 0.00696 1.78165 A10 2.24258 -0.00009 0.00000 -0.00036 -0.00186 2.24072 A11 2.01120 -0.00069 0.00000 -0.00327 -0.00374 2.00746 A12 1.52046 -0.00008 0.00000 0.02317 0.02341 1.54387 A13 1.29016 -0.00032 0.00000 -0.02890 -0.02843 1.26172 A14 2.11416 -0.00015 0.00000 -0.00841 -0.00894 2.10522 A15 2.09437 0.00019 0.00000 0.00033 0.00052 2.09489 A16 1.78195 -0.00021 0.00000 -0.00226 -0.00297 1.77898 A17 2.21596 0.00017 0.00000 0.01042 0.00916 2.22513 A18 1.04631 -0.00079 0.00000 -0.02230 -0.02055 1.02577 A19 2.00617 -0.00012 0.00000 0.00068 0.00078 2.00695 A20 1.18048 -0.00008 0.00000 0.03318 0.03417 1.21465 A21 2.27158 0.00031 0.00000 -0.03046 -0.03170 2.23989 A22 1.60833 -0.00002 0.00000 -0.02148 -0.02106 1.58727 A23 1.71772 0.00058 0.00000 0.05858 0.05800 1.77572 A24 0.89280 0.00052 0.00000 -0.01699 -0.01713 0.87567 A25 1.31859 0.00094 0.00000 -0.00946 -0.00939 1.30920 A26 1.94813 0.00004 0.00000 0.00645 0.00570 1.95383 A27 1.71418 0.00003 0.00000 -0.02262 -0.02218 1.69199 A28 0.73851 0.00003 0.00000 0.00009 0.00017 0.73868 A29 2.36762 0.00038 0.00000 0.00712 0.00535 2.37296 A30 1.32567 0.00023 0.00000 0.03722 0.03751 1.36318 A31 1.45906 -0.00009 0.00000 -0.04199 -0.04138 1.41768 A32 1.73350 0.00038 0.00000 0.03169 0.03145 1.76494 A33 1.25223 -0.00012 0.00000 -0.01108 -0.01053 1.24170 A34 2.16512 -0.00010 0.00000 -0.02935 -0.02981 2.13531 A35 2.07252 -0.00040 0.00000 -0.00767 -0.00760 2.06492 A36 2.06956 -0.00031 0.00000 0.00713 0.00739 2.07696 A37 2.01076 0.00059 0.00000 0.00069 0.00052 2.01128 A38 1.85133 0.00005 0.00000 -0.00220 -0.00263 1.84870 A39 1.80777 -0.00010 0.00000 0.00654 0.00664 1.81441 A40 0.71206 -0.00033 0.00000 0.00123 0.00136 0.71342 A41 1.69721 0.00015 0.00000 -0.02695 -0.02700 1.67021 A42 1.20943 0.00016 0.00000 0.01228 0.01278 1.22221 A43 2.22172 -0.00044 0.00000 0.01656 0.01603 2.23775 A44 2.24404 0.00004 0.00000 0.00313 0.00192 2.24596 A45 1.37887 -0.00018 0.00000 -0.03081 -0.03052 1.34835 A46 1.51111 -0.00010 0.00000 0.01777 0.01815 1.52926 A47 2.07517 0.00010 0.00000 0.00249 0.00238 2.07755 A48 2.13024 0.00019 0.00000 0.00476 0.00478 2.13502 A49 1.94178 -0.00022 0.00000 -0.00522 -0.00497 1.93681 A50 1.97521 -0.00005 0.00000 0.00674 0.00674 1.98195 A51 2.11391 -0.00065 0.00000 0.00127 0.00071 2.11463 A52 1.85542 0.00040 0.00000 0.00058 0.00058 1.85600 A53 1.93196 0.00013 0.00000 -0.00004 -0.00004 1.93192 A54 1.93157 -0.00143 0.00000 -0.00328 -0.00328 1.92829 A55 1.91024 0.00000 0.00000 -0.00060 -0.00060 1.90964 A56 1.92520 0.00050 0.00000 0.00182 0.00182 1.92702 A57 1.90894 0.00042 0.00000 0.00151 0.00151 1.91045 A58 1.92433 0.00050 0.00000 0.00215 0.00209 1.92642 A59 1.93464 0.00015 0.00000 0.00264 0.00259 1.93723 A60 1.84638 -0.00049 0.00000 -0.00793 -0.00785 1.83853 A61 1.92787 -0.00083 0.00000 -0.00911 -0.00894 1.91893 A62 1.90402 0.00022 0.00000 0.00338 0.00339 1.90741 A63 1.92485 0.00048 0.00000 0.00917 0.00903 1.93387 A64 1.24370 0.00015 0.00000 -0.00107 -0.00094 1.24276 D1 -0.02144 -0.00031 0.00000 -0.01487 -0.01481 -0.03626 D2 2.87912 -0.00027 0.00000 -0.01448 -0.01453 2.86459 D3 -2.90831 -0.00019 0.00000 -0.01318 -0.01276 -2.92107 D4 -0.00774 -0.00015 0.00000 -0.01279 -0.01248 -0.02023 D5 0.07728 -0.00015 0.00000 -0.00833 -0.00859 0.06869 D6 2.77276 -0.00005 0.00000 -0.00683 -0.00669 2.76608 D7 -1.83124 0.00024 0.00000 -0.00773 -0.00797 -1.83920 D8 -1.88962 0.00019 0.00000 -0.04346 -0.04310 -1.93272 D9 2.96252 -0.00026 0.00000 -0.01000 -0.01063 2.95189 D10 -0.62519 -0.00016 0.00000 -0.00851 -0.00872 -0.63391 D11 1.05400 0.00013 0.00000 -0.00940 -0.01000 1.04400 D12 0.99562 0.00008 0.00000 -0.04513 -0.04514 0.95048 D13 0.58527 0.00017 0.00000 0.01123 0.01146 0.59673 D14 -2.96503 -0.00009 0.00000 -0.00968 -0.00947 -2.97450 D15 -1.00795 0.00017 0.00000 -0.00617 -0.00592 -1.01387 D16 -0.88361 0.00029 0.00000 -0.03355 -0.03380 -0.91741 D17 -1.53339 0.00003 0.00000 0.05335 0.05403 -1.47935 D18 -2.79881 0.00015 0.00000 0.01130 0.01141 -2.78740 D19 -0.06593 -0.00011 0.00000 -0.00961 -0.00952 -0.07545 D20 1.89116 0.00015 0.00000 -0.00610 -0.00597 1.88518 D21 2.01549 0.00027 0.00000 -0.03348 -0.03385 1.98164 D22 1.36572 0.00001 0.00000 0.05342 0.05398 1.41970 D23 -0.95097 -0.00016 0.00000 0.06209 0.06211 -0.88887 D24 1.23499 -0.00049 0.00000 0.06009 0.06032 1.29531 D25 0.82987 -0.00008 0.00000 0.05690 0.05647 0.88634 D26 -1.43254 -0.00027 0.00000 0.04876 0.04846 -1.38408 D27 1.42119 -0.00050 0.00000 -0.01151 -0.01151 1.40968 D28 -0.84121 -0.00068 0.00000 -0.01965 -0.01952 -0.86073 D29 -2.47220 -0.00013 0.00000 0.08407 0.08454 -2.38766 D30 1.94241 0.00073 0.00000 0.10063 0.09859 2.04100 D31 -0.37977 -0.00012 0.00000 0.05396 0.05415 -0.32563 D32 1.35059 -0.00023 0.00000 0.01234 0.01210 1.36269 D33 1.19206 -0.00015 0.00000 0.01507 0.01487 1.20693 D34 0.06066 -0.00023 0.00000 -0.06655 -0.06647 -0.00581 D35 -0.37924 0.00010 0.00000 -0.05489 -0.05421 -0.43346 D36 0.12668 -0.00031 0.00000 -0.09460 -0.09462 0.03206 D37 -1.60638 -0.00016 0.00000 -0.05421 -0.05388 -1.66027 D38 2.11926 -0.00021 0.00000 -0.05649 -0.05660 2.06266 D39 0.04413 -0.00027 0.00000 -0.10314 -0.10328 -0.05916 D40 -0.39578 0.00006 0.00000 -0.09148 -0.09102 -0.48680 D41 0.11015 -0.00035 0.00000 -0.13119 -0.13143 -0.02129 D42 -1.62292 -0.00020 0.00000 -0.09080 -0.09069 -1.71361 D43 2.10272 -0.00025 0.00000 -0.09308 -0.09341 2.00932 D44 0.48556 -0.00012 0.00000 -0.05073 -0.05110 0.43446 D45 0.04566 0.00022 0.00000 -0.03907 -0.03884 0.00681 D46 0.55158 -0.00019 0.00000 -0.07877 -0.07925 0.47233 D47 -1.18148 -0.00004 0.00000 -0.03839 -0.03851 -1.22000 D48 2.54416 -0.00010 0.00000 -0.04066 -0.04123 2.50293 D49 1.78091 -0.00007 0.00000 -0.04689 -0.04719 1.73372 D50 1.34101 0.00027 0.00000 -0.03523 -0.03493 1.30608 D51 1.84694 -0.00014 0.00000 -0.07494 -0.07534 1.77159 D52 0.11387 0.00001 0.00000 -0.03455 -0.03460 0.07927 D53 -2.44367 -0.00004 0.00000 -0.03683 -0.03732 -2.48099 D54 -1.91175 -0.00010 0.00000 -0.04638 -0.04644 -1.95819 D55 -2.35166 0.00024 0.00000 -0.03472 -0.03418 -2.38584 D56 -1.84573 -0.00017 0.00000 -0.07442 -0.07459 -1.92032 D57 2.70439 -0.00002 0.00000 -0.03404 -0.03385 2.67054 D58 0.14684 -0.00007 0.00000 -0.03632 -0.03656 0.11028 D59 2.76360 0.00074 0.00000 0.02142 0.02139 2.78499 D60 2.42938 0.00040 0.00000 0.03427 0.03470 2.46408 D61 2.65815 0.00052 0.00000 -0.01105 -0.01062 2.64752 D62 -1.42224 0.00067 0.00000 0.01670 0.01613 -1.40612 D63 1.18719 0.00035 0.00000 0.01452 0.01427 1.20146 D64 0.97615 0.00010 0.00000 0.06257 0.06268 1.03883 D65 1.19322 -0.00006 0.00000 0.03651 0.03602 1.22924 D66 1.24196 0.00008 0.00000 0.07807 0.07789 1.31985 D67 -1.10364 0.00001 0.00000 0.05697 0.05748 -1.04616 D68 2.58244 -0.00012 0.00000 0.05282 0.05305 2.63549 D69 -3.08649 -0.00062 0.00000 -0.04233 -0.04233 -3.12882 D70 -1.01349 -0.00032 0.00000 -0.04273 -0.04273 -1.05622 D71 1.10595 -0.00067 0.00000 -0.04306 -0.04305 1.06289 D72 -1.41342 -0.00007 0.00000 -0.03199 -0.03177 -1.44518 D73 0.72686 -0.00067 0.00000 -0.04028 -0.03990 0.68696 D74 2.81344 -0.00031 0.00000 -0.03260 -0.03239 2.78105 D75 -1.10141 0.00021 0.00000 0.03596 0.03612 -1.06529 D76 1.03682 0.00038 0.00000 0.03421 0.03439 1.07121 D77 -3.14029 0.00043 0.00000 0.03849 0.03865 -3.10163 Item Value Threshold Converged? Maximum Force 0.003172 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.205311 0.001800 NO RMS Displacement 0.043493 0.001200 NO Predicted change in Energy=-4.354220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232070 1.485473 0.037562 2 1 0 -2.236662 1.531014 -0.337114 3 6 0 -0.447817 0.378508 -0.288490 4 1 0 -0.893937 -0.402194 -0.875324 5 6 0 -0.659420 2.617235 0.553720 6 1 0 -1.235605 3.519749 0.638305 7 1 0 0.169845 2.544329 1.227828 8 6 0 0.911665 0.390440 -0.128535 9 1 0 1.360749 0.928135 0.680917 10 1 0 1.507250 -0.410448 -0.527483 11 6 0 0.716675 3.190216 -1.024083 12 6 0 1.516882 2.142073 -1.413801 13 1 0 1.122954 3.915898 -0.347029 14 1 0 2.489331 2.040039 -0.976749 15 8 0 -0.254416 3.684546 -1.926866 16 8 0 1.496446 1.629543 -2.713226 17 6 0 0.287715 4.587898 -2.924187 18 1 0 -0.545122 4.900741 -3.535254 19 1 0 0.734623 5.455830 -2.452368 20 1 0 1.028795 4.084553 -3.526855 21 6 0 0.285639 1.078747 -3.281606 22 1 0 0.155386 0.053690 -2.967719 23 1 0 -0.574678 1.662476 -2.997360 24 1 0 0.432915 1.108349 -4.351287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073156 0.000000 3 C 1.395254 2.128521 0.000000 4 H 2.123907 2.414513 1.073729 0.000000 5 C 1.369391 2.112145 2.401247 3.348748 0.000000 6 H 2.121128 2.430766 3.368524 4.217754 1.074093 7 H 2.122091 3.044196 2.715052 3.773179 1.071175 8 C 2.412941 3.355053 1.368912 2.108593 2.809340 9 H 2.728963 3.786980 2.124323 3.045533 2.636346 10 H 3.379004 4.221658 2.121758 2.426265 3.876896 11 C 2.798365 3.456455 3.130949 3.939748 2.170577 12 C 3.177155 3.952435 2.869935 3.546167 2.972071 13 H 3.406026 4.120048 3.870901 4.795088 2.382169 14 H 3.896818 4.796171 3.444013 4.173882 3.548256 15 O 3.106559 3.330813 3.694803 4.268041 2.730657 16 O 3.877163 4.426253 3.350312 3.635901 4.036859 17 C 4.550466 4.733917 5.020644 5.522243 4.108092 18 H 4.990087 4.944135 5.567902 5.942897 4.684781 19 H 5.082457 5.357894 5.644442 6.281379 4.363204 20 H 4.956994 5.230509 5.138303 5.555035 4.653405 21 C 3.672294 3.903407 3.160227 3.061827 4.239081 22 H 3.606488 3.850256 2.765435 2.384750 4.431276 23 H 3.110345 3.139488 3.000440 2.977890 3.678167 24 H 4.709181 4.839305 4.220743 4.015544 5.246811 6 7 8 9 10 6 H 0.000000 7 H 1.809495 0.000000 8 C 3.871871 2.651274 0.000000 9 H 3.668697 2.080732 1.070516 0.000000 10 H 4.932420 3.687882 1.074850 1.809281 0.000000 11 C 2.585251 2.405680 2.945975 2.904973 3.719731 12 C 3.699367 2.992411 2.255308 2.426082 2.702039 13 H 2.586623 2.295603 3.538536 3.168589 4.347128 14 H 4.321237 3.239519 2.435092 2.293009 2.677911 15 O 2.751362 3.381152 3.929997 4.123966 4.672335 16 O 4.719083 4.257771 2.925401 3.468515 2.989841 17 C 4.019054 4.629179 5.081696 5.248052 5.675819 18 H 4.450000 5.361978 5.837017 6.098364 6.439537 19 H 4.145174 4.726485 5.575815 5.541619 6.222166 20 H 4.774418 5.071203 5.020833 5.270533 5.424959 21 C 4.861932 4.743030 3.287481 4.108545 3.360837 22 H 5.191516 4.879150 2.957419 3.940825 2.828023 23 H 4.135740 4.379977 3.472383 4.220765 3.838194 24 H 5.787472 5.766955 4.310014 5.120198 4.252342 11 12 13 14 15 11 C 0.000000 12 C 1.375069 0.000000 13 H 1.072417 2.107045 0.000000 14 H 2.113636 1.071020 2.404659 0.000000 15 O 1.415061 2.404153 2.108686 3.336956 0.000000 16 O 2.428363 1.397000 3.311466 2.041979 2.811924 17 C 2.397482 3.126368 2.791228 3.889886 1.450724 18 H 3.289986 4.045079 3.730572 4.892593 2.037290 19 H 2.678307 3.559709 2.637166 4.113888 2.095661 20 H 2.676028 2.911435 3.185687 3.579978 2.089641 21 C 3.120979 2.476958 4.166806 3.330572 2.986163 22 H 3.732367 2.937631 4.766640 3.654701 3.799267 23 H 2.809877 2.666888 3.870933 3.689658 2.310258 24 H 3.935096 3.297331 4.938883 4.060098 3.603753 16 17 18 19 20 16 O 0.000000 17 C 3.202718 0.000000 18 H 3.942647 1.079301 0.000000 19 H 3.910101 1.084272 1.765931 0.000000 20 H 2.628263 1.079705 1.772976 1.766765 0.000000 21 C 1.446544 3.527307 3.919456 4.477508 3.106010 22 H 2.084831 4.536348 4.930183 5.457492 4.162131 23 H 2.090783 3.050766 3.282767 4.049793 2.952617 24 H 2.021382 3.763637 4.000587 4.753684 3.145243 21 22 23 24 21 C 0.000000 22 H 1.079922 0.000000 23 H 1.077813 1.766936 0.000000 24 H 1.080177 1.761699 1.776350 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.700620 1.044078 0.889400 2 1 0 1.573703 1.277376 1.929172 3 6 0 2.138242 -0.234111 0.540899 4 1 0 2.363660 -0.924623 1.331641 5 6 0 1.156808 1.875351 -0.053195 6 1 0 0.665782 2.781479 0.249298 7 1 0 1.536367 1.878420 -1.054865 8 6 0 2.020149 -0.708960 -0.737574 9 1 0 2.119410 -0.049949 -1.575343 10 1 0 2.220637 -1.743838 -0.947656 11 6 0 -0.552216 0.726905 -0.740010 12 6 0 -0.202565 -0.556646 -1.087942 13 1 0 -0.670344 1.451500 -1.521730 14 1 0 0.012394 -0.776888 -2.113793 15 8 0 -1.365090 0.931395 0.400085 16 8 0 -0.724127 -1.676073 -0.434900 17 6 0 -2.777370 0.710705 0.152371 18 1 0 -3.283824 0.909199 1.084570 19 1 0 -3.143657 1.390613 -0.608683 20 1 0 -2.951330 -0.307699 -0.161244 21 6 0 -0.526335 -1.874383 0.984269 22 1 0 0.438380 -2.322601 1.170435 23 1 0 -0.608243 -0.942462 1.519521 24 1 0 -1.303193 -2.560737 1.287899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7065516 1.1829547 0.9017195 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.8307961939 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083620952 A.U. after 13 cycles Convg = 0.1957D-08 -V/T = 2.0025 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 -0.000622399 -0.000043044 -0.000464370 2 1 0.000079243 0.000033364 -0.000143369 3 6 -0.000264976 -0.000230397 -0.000365525 4 1 -0.000053220 -0.000180241 0.000283130 5 6 -0.000072916 0.000723259 -0.000215025 6 1 0.000422380 -0.000659475 -0.000368466 7 1 0.000681523 0.000001340 0.000425310 8 6 -0.000017026 -0.001864014 -0.000202513 9 1 0.000654124 0.000469540 0.000091902 10 1 -0.000145360 0.000273637 0.000670754 11 6 -0.000705776 0.000446529 0.000067586 12 6 -0.000021323 0.000482728 -0.001119385 13 1 0.000042696 0.000537132 0.000456094 14 1 -0.001111916 0.000674177 -0.001027987 15 8 -0.000019257 0.000439354 0.001317227 16 8 0.000139002 -0.000642119 0.001070124 17 6 0.000516760 -0.000651384 0.000106459 18 1 0.000093790 -0.000189275 -0.000111019 19 1 -0.000093634 0.000051918 -0.000027629 20 1 0.000281826 -0.000412434 -0.000070711 21 6 -0.000865738 0.001058915 0.000975796 22 1 0.000498351 -0.000015418 -0.000275247 23 1 0.001309911 -0.000605076 -0.001361592 24 1 -0.000726065 0.000300983 0.000288458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864014 RMS 0.000594457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002470351 RMS 0.000386260 Search for a saddle point. Step number 73 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 63 64 67 68 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04629 0.00063 0.00272 0.00394 0.00547 Eigenvalues --- 0.00978 0.01305 0.01450 0.01714 0.01780 Eigenvalues --- 0.02010 0.02108 0.02351 0.02587 0.02969 Eigenvalues --- 0.03405 0.03720 0.04423 0.04949 0.05254 Eigenvalues --- 0.06425 0.06718 0.06930 0.07758 0.08366 Eigenvalues --- 0.08869 0.09600 0.09703 0.10502 0.10708 Eigenvalues --- 0.11204 0.12247 0.12451 0.13513 0.14068 Eigenvalues --- 0.14558 0.15010 0.15430 0.16664 0.17512 Eigenvalues --- 0.21348 0.22194 0.27580 0.28395 0.29617 Eigenvalues --- 0.30090 0.30560 0.31069 0.32163 0.33487 Eigenvalues --- 0.34160 0.34932 0.37597 0.37851 0.39451 Eigenvalues --- 0.39775 0.39964 0.40328 0.40508 0.41131 Eigenvalues --- 0.42796 0.44024 0.46246 0.49769 0.76329 Eigenvalues --- 2.34226 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R9 D6 1 -0.47184 -0.37088 -0.29599 -0.26601 -0.22328 R18 D10 D57 D18 R16 1 -0.20672 -0.16454 -0.14215 0.13697 -0.13438 RFO step: Lambda0=8.182159059D-07 Lambda=-2.84722215D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03756552 RMS(Int)= 0.00075594 Iteration 2 RMS(Cart)= 0.00071957 RMS(Int)= 0.00029935 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00029935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02797 -0.00002 0.00000 -0.00014 -0.00014 2.02783 R2 2.63665 0.00041 0.00000 0.00154 0.00198 2.63862 R3 2.58777 0.00084 0.00000 0.00493 0.00515 2.59293 R4 2.02905 0.00000 0.00000 0.00001 0.00001 2.02906 R5 2.58687 0.00038 0.00000 0.00065 0.00087 2.58774 R6 2.02974 -0.00050 0.00000 -0.00416 -0.00387 2.02587 R7 2.02423 0.00065 0.00000 0.00454 0.00472 2.02895 R8 4.10180 -0.00034 0.00000 -0.02412 -0.02438 4.07742 R9 4.50165 -0.00004 0.00000 0.01025 0.01013 4.51178 R10 4.88542 -0.00041 0.00000 -0.04277 -0.04285 4.84257 R11 4.54608 0.00002 0.00000 -0.01113 -0.01126 4.53481 R12 2.02298 0.00057 0.00000 0.00396 0.00402 2.02700 R13 2.03117 -0.00065 0.00000 -0.00205 -0.00211 2.02906 R14 4.26191 0.00039 0.00000 0.02548 0.02542 4.28733 R15 4.60166 0.00008 0.00000 0.00791 0.00774 4.60939 R16 6.56185 0.00011 0.00000 0.18087 0.18046 6.74231 R17 4.58463 -0.00002 0.00000 0.01990 0.01987 4.60450 R18 5.10611 0.00026 0.00000 0.03848 0.03894 5.14505 R19 2.59850 -0.00026 0.00000 0.00286 0.00241 2.60091 R20 2.02657 0.00067 0.00000 0.00490 0.00509 2.03167 R21 2.67408 -0.00158 0.00000 0.00039 0.00039 2.67447 R22 2.02393 -0.00135 0.00000 -0.00818 -0.00795 2.01598 R23 2.63995 -0.00078 0.00000 -0.01081 -0.01098 2.62897 R24 2.74147 -0.00038 0.00000 -0.00058 -0.00058 2.74089 R25 2.73357 -0.00017 0.00000 -0.00355 -0.00340 2.73018 R26 2.03958 -0.00006 0.00000 -0.00012 -0.00012 2.03947 R27 2.04898 -0.00001 0.00000 0.00011 0.00011 2.04909 R28 2.04035 0.00043 0.00000 0.00128 0.00128 2.04163 R29 2.04076 -0.00013 0.00000 -0.00089 -0.00089 2.03987 R30 2.03677 -0.00163 0.00000 -0.01068 -0.01005 2.02672 R31 2.04124 -0.00038 0.00000 0.00029 0.00029 2.04153 A1 2.06946 -0.00009 0.00000 0.00021 0.00025 2.06971 A2 2.08058 -0.00004 0.00000 0.00053 0.00060 2.08118 A3 2.10451 0.00014 0.00000 -0.00154 -0.00167 2.10284 A4 2.06127 0.00012 0.00000 0.00259 0.00266 2.06393 A5 2.12233 -0.00022 0.00000 -0.00194 -0.00207 2.12026 A6 2.07467 0.00011 0.00000 -0.00001 0.00004 2.07471 A7 2.09417 -0.00006 0.00000 -0.00459 -0.00427 2.08990 A8 2.09982 0.00016 0.00000 -0.00159 -0.00155 2.09827 A9 1.78165 -0.00011 0.00000 0.01362 0.01342 1.79507 A10 2.24072 0.00007 0.00000 0.01048 0.00986 2.25058 A11 2.00746 -0.00011 0.00000 0.00305 0.00275 2.01021 A12 1.54387 -0.00004 0.00000 0.00681 0.00690 1.55077 A13 1.26172 -0.00006 0.00000 -0.00993 -0.00973 1.25199 A14 2.10522 0.00008 0.00000 0.00453 0.00436 2.10958 A15 2.09489 0.00018 0.00000 0.00051 0.00063 2.09552 A16 1.77898 -0.00006 0.00000 -0.01097 -0.01132 1.76766 A17 2.22513 -0.00037 0.00000 -0.01001 -0.01076 2.21436 A18 1.02577 0.00016 0.00000 -0.00353 -0.00228 1.02349 A19 2.00695 -0.00019 0.00000 -0.00335 -0.00330 2.00365 A20 1.21465 -0.00006 0.00000 0.01270 0.01293 1.22759 A21 2.23989 -0.00025 0.00000 -0.05070 -0.05043 2.18946 A22 1.58727 0.00017 0.00000 -0.00547 -0.00505 1.58222 A23 1.77572 0.00012 0.00000 0.04783 0.04715 1.82287 A24 0.87567 -0.00013 0.00000 -0.03412 -0.03405 0.84162 A25 1.30920 -0.00049 0.00000 -0.03556 -0.03552 1.27368 A26 1.95383 0.00015 0.00000 0.00357 0.00303 1.95687 A27 1.69199 0.00025 0.00000 -0.01025 -0.00996 1.68203 A28 0.73868 0.00004 0.00000 0.00589 0.00592 0.74461 A29 2.37296 0.00006 0.00000 0.00498 0.00384 2.37680 A30 1.36318 -0.00003 0.00000 0.02952 0.02963 1.39280 A31 1.41768 0.00042 0.00000 -0.02608 -0.02575 1.39193 A32 1.76494 0.00016 0.00000 0.02029 0.02013 1.78507 A33 1.24170 -0.00008 0.00000 -0.00032 -0.00015 1.24155 A34 2.13531 0.00044 0.00000 -0.01347 -0.01359 2.12171 A35 2.06492 0.00025 0.00000 -0.00072 -0.00060 2.06432 A36 2.07696 -0.00068 0.00000 -0.00046 -0.00038 2.07658 A37 2.01128 0.00027 0.00000 -0.00377 -0.00392 2.00735 A38 1.84870 0.00013 0.00000 -0.00531 -0.00562 1.84307 A39 1.81441 -0.00011 0.00000 0.00256 0.00293 1.81734 A40 0.71342 -0.00009 0.00000 -0.00551 -0.00553 0.70789 A41 1.67021 0.00002 0.00000 -0.02091 -0.02109 1.64912 A42 1.22221 0.00008 0.00000 0.00798 0.00817 1.23038 A43 2.23775 0.00001 0.00000 0.00702 0.00725 2.24499 A44 2.24596 -0.00003 0.00000 -0.00816 -0.00904 2.23692 A45 1.34835 0.00005 0.00000 -0.01892 -0.01891 1.32944 A46 1.52926 0.00009 0.00000 0.01499 0.01556 1.54482 A47 2.07755 -0.00005 0.00000 -0.00219 -0.00188 2.07567 A48 2.13502 0.00006 0.00000 0.01047 0.01016 2.14518 A49 1.93681 -0.00011 0.00000 -0.00467 -0.00463 1.93218 A50 1.98195 -0.00247 0.00000 -0.00284 -0.00284 1.97911 A51 2.11463 0.00018 0.00000 0.00721 0.00636 2.12099 A52 1.85600 0.00007 0.00000 -0.00037 -0.00037 1.85562 A53 1.93192 0.00016 0.00000 -0.00042 -0.00042 1.93150 A54 1.92829 -0.00047 0.00000 0.00352 0.00351 1.93181 A55 1.90964 0.00008 0.00000 0.00027 0.00027 1.90991 A56 1.92702 0.00001 0.00000 -0.00270 -0.00270 1.92432 A57 1.91045 0.00015 0.00000 -0.00033 -0.00033 1.91012 A58 1.92642 -0.00031 0.00000 -0.00308 -0.00352 1.92290 A59 1.93723 0.00020 0.00000 0.00101 0.00163 1.93886 A60 1.83853 0.00040 0.00000 0.00067 0.00077 1.83930 A61 1.91893 0.00055 0.00000 0.00931 0.00923 1.92816 A62 1.90741 -0.00002 0.00000 -0.00171 -0.00169 1.90571 A63 1.93387 -0.00086 0.00000 -0.00679 -0.00701 1.92686 A64 1.24276 -0.00019 0.00000 -0.02158 -0.02139 1.22137 D1 -0.03626 -0.00009 0.00000 -0.01011 -0.01017 -0.04642 D2 2.86459 -0.00005 0.00000 -0.00704 -0.00709 2.85750 D3 -2.92107 -0.00013 0.00000 -0.00666 -0.00668 -2.92775 D4 -0.02023 -0.00010 0.00000 -0.00360 -0.00360 -0.02383 D5 0.06869 0.00004 0.00000 -0.00186 -0.00193 0.06677 D6 2.76608 0.00000 0.00000 -0.00914 -0.00906 2.75701 D7 -1.83920 0.00001 0.00000 0.00429 0.00427 -1.83494 D8 -1.93272 0.00009 0.00000 -0.01815 -0.01822 -1.95094 D9 2.95189 0.00008 0.00000 -0.00537 -0.00549 2.94640 D10 -0.63391 0.00004 0.00000 -0.01265 -0.01262 -0.64654 D11 1.04400 0.00004 0.00000 0.00077 0.00071 1.04470 D12 0.95048 0.00012 0.00000 -0.02167 -0.02178 0.92870 D13 0.59673 -0.00017 0.00000 -0.00947 -0.00955 0.58718 D14 -2.97450 -0.00004 0.00000 -0.00575 -0.00576 -2.98026 D15 -1.01387 0.00022 0.00000 -0.00113 -0.00091 -1.01478 D16 -0.91741 0.00005 0.00000 -0.02476 -0.02450 -0.94191 D17 -1.47935 0.00011 0.00000 0.05515 0.05461 -1.42474 D18 -2.78740 -0.00013 0.00000 -0.00604 -0.00611 -2.79351 D19 -0.07545 0.00000 0.00000 -0.00232 -0.00232 -0.07776 D20 1.88518 0.00026 0.00000 0.00230 0.00253 1.88772 D21 1.98164 0.00009 0.00000 -0.02133 -0.02105 1.96059 D22 1.41970 0.00015 0.00000 0.05858 0.05806 1.47776 D23 -0.88887 0.00009 0.00000 0.04494 0.04504 -0.84383 D24 1.29531 -0.00049 0.00000 0.04002 0.04016 1.33547 D25 0.88634 0.00013 0.00000 0.04534 0.04536 0.93169 D26 -1.38408 0.00005 0.00000 0.03445 0.03481 -1.34926 D27 1.40968 0.00037 0.00000 -0.00413 -0.00404 1.40565 D28 -0.86073 0.00029 0.00000 -0.01501 -0.01458 -0.87531 D29 -2.38766 -0.00011 0.00000 0.08603 0.08631 -2.30134 D30 2.04100 -0.00043 0.00000 0.06193 0.06144 2.10243 D31 -0.32563 0.00001 0.00000 0.05936 0.06057 -0.26506 D32 1.36269 0.00012 0.00000 0.02937 0.02928 1.39197 D33 1.20693 0.00004 0.00000 0.03262 0.03224 1.23918 D34 -0.00581 0.00001 0.00000 -0.05123 -0.05129 -0.05710 D35 -0.43346 -0.00010 0.00000 -0.04209 -0.04189 -0.47534 D36 0.03206 -0.00019 0.00000 -0.07439 -0.07413 -0.04207 D37 -1.66027 -0.00021 0.00000 -0.03986 -0.03972 -1.69999 D38 2.06266 0.00000 0.00000 -0.04541 -0.04543 2.01723 D39 -0.05916 -0.00007 0.00000 -0.08083 -0.08110 -0.14026 D40 -0.48680 -0.00017 0.00000 -0.07168 -0.07170 -0.55851 D41 -0.02129 -0.00027 0.00000 -0.10398 -0.10394 -0.12523 D42 -1.71361 -0.00029 0.00000 -0.06946 -0.06954 -1.78315 D43 2.00932 -0.00007 0.00000 -0.07500 -0.07525 1.93407 D44 0.43446 0.00021 0.00000 -0.03921 -0.03946 0.39499 D45 0.00681 0.00011 0.00000 -0.03006 -0.03007 -0.02325 D46 0.47233 0.00001 0.00000 -0.06236 -0.06231 0.41002 D47 -1.22000 0.00000 0.00000 -0.02783 -0.02790 -1.24790 D48 2.50293 0.00021 0.00000 -0.03338 -0.03361 2.46932 D49 1.73372 0.00022 0.00000 -0.02938 -0.02959 1.70414 D50 1.30608 0.00011 0.00000 -0.02023 -0.02019 1.28589 D51 1.77159 0.00001 0.00000 -0.05253 -0.05243 1.71917 D52 0.07927 0.00000 0.00000 -0.01801 -0.01802 0.06124 D53 -2.48099 0.00021 0.00000 -0.02355 -0.02373 -2.50472 D54 -1.95819 0.00000 0.00000 -0.04013 -0.04022 -1.99841 D55 -2.38584 -0.00010 0.00000 -0.03098 -0.03082 -2.41665 D56 -1.92032 -0.00020 0.00000 -0.06328 -0.06306 -1.98338 D57 2.67054 -0.00021 0.00000 -0.02876 -0.02865 2.64189 D58 0.11028 0.00000 0.00000 -0.03430 -0.03436 0.07592 D59 2.78499 0.00063 0.00000 0.00132 0.00137 2.78637 D60 2.46408 0.00059 0.00000 0.00960 0.00995 2.47403 D61 2.64752 0.00071 0.00000 -0.01922 -0.01917 2.62836 D62 -1.40612 0.00068 0.00000 -0.00176 -0.00209 -1.40821 D63 1.20146 0.00048 0.00000 -0.01130 -0.01142 1.19005 D64 1.03883 0.00015 0.00000 0.07526 0.07543 1.11426 D65 1.22924 0.00019 0.00000 0.05932 0.05917 1.28841 D66 1.31985 0.00011 0.00000 0.08173 0.08173 1.40158 D67 -1.04616 0.00004 0.00000 0.07346 0.07387 -0.97229 D68 2.63549 0.00022 0.00000 0.06806 0.06823 2.70372 D69 -3.12882 -0.00039 0.00000 -0.01548 -0.01548 3.13889 D70 -1.05622 -0.00016 0.00000 -0.01560 -0.01560 -1.07182 D71 1.06289 -0.00018 0.00000 -0.01394 -0.01394 1.04895 D72 -1.44518 -0.00045 0.00000 -0.02757 -0.02741 -1.47259 D73 0.68696 0.00018 0.00000 -0.01719 -0.01700 0.66996 D74 2.78105 -0.00050 0.00000 -0.02438 -0.02407 2.75698 D75 -1.06529 -0.00009 0.00000 0.02393 0.02451 -1.04078 D76 1.07121 0.00003 0.00000 0.02709 0.02753 1.09874 D77 -3.10163 -0.00019 0.00000 0.02668 0.02690 -3.07474 Item Value Threshold Converged? Maximum Force 0.002470 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.187485 0.001800 NO RMS Displacement 0.037630 0.001200 NO Predicted change in Energy=-1.753901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224021 1.455698 0.021387 2 1 0 -2.221748 1.478868 -0.372965 3 6 0 -0.418678 0.351097 -0.263096 4 1 0 -0.843716 -0.455104 -0.830803 5 6 0 -0.672459 2.609893 0.517692 6 1 0 -1.261858 3.504214 0.563261 7 1 0 0.141188 2.562988 1.216660 8 6 0 0.938455 0.390640 -0.084735 9 1 0 1.372577 0.965393 0.710097 10 1 0 1.552242 -0.412387 -0.447106 11 6 0 0.719663 3.180180 -1.029025 12 6 0 1.512018 2.127501 -1.426975 13 1 0 1.136252 3.903514 -0.351453 14 1 0 2.489091 2.030572 -1.009816 15 8 0 -0.245971 3.690176 -1.929267 16 8 0 1.469980 1.592871 -2.710645 17 6 0 0.308489 4.598441 -2.914832 18 1 0 -0.516399 4.912259 -3.535988 19 1 0 0.747032 5.465037 -2.432684 20 1 0 1.058768 4.101322 -3.512477 21 6 0 0.237138 1.107754 -3.286888 22 1 0 0.056174 0.089934 -2.976225 23 1 0 -0.589010 1.735418 -3.015292 24 1 0 0.391937 1.130563 -4.355829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073084 0.000000 3 C 1.396299 2.129554 0.000000 4 H 2.126504 2.418436 1.073735 0.000000 5 C 1.372117 2.114896 2.403372 3.352905 0.000000 6 H 2.119311 2.428978 3.366893 4.218347 1.072044 7 H 2.125692 3.047243 2.719484 3.777700 1.073675 8 C 2.412864 3.354728 1.369375 2.109036 2.807676 9 H 2.730759 3.788912 2.129099 3.050269 2.631268 10 H 3.378885 4.222007 2.121625 2.426863 3.874829 11 C 2.802698 3.460748 3.144230 3.962163 2.157675 12 C 3.167804 3.933532 2.870159 3.546090 2.964181 13 H 3.420776 4.141925 3.878825 4.811195 2.387531 14 H 3.896289 4.785600 3.439964 4.161518 3.558693 15 O 3.123224 3.348979 3.735693 4.329811 2.708600 16 O 3.839331 4.371110 3.331595 3.616794 4.005813 17 C 4.565830 4.753412 5.059685 5.586508 4.086417 18 H 5.010335 4.970021 5.614763 6.019447 4.664500 19 H 5.097285 5.380115 5.676123 6.335974 4.344136 20 H 4.969773 5.243624 5.177404 5.618882 4.632900 21 C 3.633282 3.830770 3.185270 3.105338 4.190300 22 H 3.534104 3.727604 2.766724 2.389499 4.369045 23 H 3.114948 3.116656 3.085440 3.104070 3.640555 24 H 4.677291 4.776597 4.244423 4.057954 5.203130 6 7 8 9 10 6 H 0.000000 7 H 1.811456 0.000000 8 C 3.867250 2.654875 0.000000 9 H 3.661615 2.079720 1.072642 0.000000 10 H 4.927450 3.689451 1.073731 1.808224 0.000000 11 C 2.562577 2.399721 2.953149 2.890696 3.733410 12 C 3.681136 3.009589 2.268759 2.436599 2.722644 13 H 2.597513 2.290445 3.528533 3.132937 4.336957 14 H 4.326178 3.279224 2.439185 2.310695 2.676261 15 O 2.698019 3.364120 3.961326 4.124364 4.718198 16 O 4.672754 4.257997 2.936543 3.479179 3.025134 17 C 3.969944 4.608718 5.109980 5.241319 5.722323 18 H 4.397969 5.342204 5.871353 6.097148 6.494021 19 H 4.105624 4.701770 5.594552 5.524054 6.255796 20 H 4.727946 5.056991 5.053024 5.269028 5.478465 21 C 4.776364 4.733799 3.355575 4.157568 3.479179 22 H 5.091412 4.868625 3.038020 4.011024 2.981106 23 H 4.048135 4.373497 3.567877 4.280103 3.974117 24 H 5.706724 5.759110 4.369029 5.162610 4.359486 11 12 13 14 15 11 C 0.000000 12 C 1.376344 0.000000 13 H 1.075111 2.110016 0.000000 14 H 2.110176 1.066813 2.402401 0.000000 15 O 1.415267 2.405156 2.108448 3.328700 0.000000 16 O 2.431125 1.391189 3.319071 2.030514 2.820235 17 C 2.395161 3.125339 2.781911 3.870150 1.450417 18 H 3.288284 4.039466 3.726940 4.870178 2.036705 19 H 2.681712 3.568725 2.630850 4.105469 2.095141 20 H 2.670398 2.907013 3.168155 3.549245 2.092352 21 C 3.102535 2.474769 4.152284 3.332858 2.957267 22 H 3.712334 2.944714 4.753882 3.681294 3.761535 23 H 2.783023 2.662856 3.843593 3.685615 2.262344 24 H 3.921219 3.290388 4.927301 4.050170 3.584235 16 17 18 19 20 16 O 0.000000 17 C 3.228654 0.000000 18 H 3.955405 1.079239 0.000000 19 H 3.948871 1.084331 1.766097 0.000000 20 H 2.665400 1.080382 1.771813 1.767158 0.000000 21 C 1.444747 3.511183 3.886402 4.469403 3.112461 22 H 2.080433 4.515979 4.888352 5.446508 4.169411 23 H 2.086281 3.002082 3.220048 4.004309 2.925725 24 H 2.020529 3.756276 3.974725 4.755233 3.159322 21 22 23 24 21 C 0.000000 22 H 1.079452 0.000000 23 H 1.072496 1.767882 0.000000 24 H 1.080332 1.760384 1.767809 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.682252 1.039898 0.907336 2 1 0 1.547727 1.235775 1.953780 3 6 0 2.167359 -0.210395 0.518632 4 1 0 2.429032 -0.914928 1.285487 5 6 0 1.102262 1.877856 -0.011437 6 1 0 0.575312 2.749802 0.322197 7 1 0 1.487210 1.931875 -1.012273 8 6 0 2.057086 -0.650102 -0.773531 9 1 0 2.114622 0.036741 -1.595417 10 1 0 2.300407 -1.666836 -1.018369 11 6 0 -0.562140 0.713559 -0.739273 12 6 0 -0.189257 -0.566609 -1.080519 13 1 0 -0.688489 1.434300 -1.526948 14 1 0 0.017004 -0.788657 -2.103378 15 8 0 -1.394749 0.907587 0.388599 16 8 0 -0.664543 -1.694144 -0.418571 17 6 0 -2.799067 0.668608 0.115673 18 1 0 -3.322434 0.844498 1.042984 19 1 0 -3.164170 1.354834 -0.640349 20 1 0 -2.955909 -0.347774 -0.215375 21 6 0 -0.520029 -1.848011 1.010672 22 1 0 0.451621 -2.255785 1.244841 23 1 0 -0.666456 -0.913512 1.516159 24 1 0 -1.281940 -2.556705 1.301122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7226931 1.1713909 0.9024150 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.8334205671 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083687473 A.U. after 12 cycles Convg = 0.9028D-08 -V/T = 2.0025 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 0.000762909 0.000537446 -0.000132105 2 1 -0.000033896 0.000090416 -0.000042799 3 6 0.000317130 0.001394792 0.000281797 4 1 -0.000041796 -0.000127281 0.000215253 5 6 0.000725780 -0.001920406 0.000189611 6 1 -0.000157979 0.000672508 0.000153484 7 1 -0.000855468 0.000044601 -0.000674841 8 6 0.000076596 -0.000508502 0.000751091 9 1 -0.000423539 -0.000181513 -0.001019942 10 1 0.000190255 -0.000245128 -0.000107912 11 6 -0.000480064 -0.000166261 0.001318263 12 6 -0.001455664 0.002033655 -0.000110242 13 1 -0.000235738 -0.001080098 -0.000726149 14 1 0.001547137 -0.000186061 0.000744829 15 8 -0.000333516 0.001579904 0.000283078 16 8 0.001297451 -0.000136182 -0.000154310 17 6 0.000126527 -0.000432081 -0.000210561 18 1 0.000037295 0.000004192 -0.000114489 19 1 -0.000034692 -0.000059653 -0.000064164 20 1 0.000131033 -0.000545907 0.000242443 21 6 0.000996159 -0.001175114 -0.001568706 22 1 -0.000216490 -0.000055897 0.000031363 23 1 -0.001673091 0.000527191 0.000565642 24 1 -0.000266340 -0.000064620 0.000149364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033655 RMS 0.000723144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001642142 RMS 0.000368133 Search for a saddle point. Step number 74 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 54 55 60 61 62 63 64 68 69 70 71 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04580 0.00042 0.00227 0.00379 0.00612 Eigenvalues --- 0.00870 0.01314 0.01423 0.01713 0.01768 Eigenvalues --- 0.01996 0.02105 0.02361 0.02552 0.02891 Eigenvalues --- 0.03332 0.03714 0.04379 0.04859 0.05232 Eigenvalues --- 0.06440 0.06752 0.06892 0.07721 0.08292 Eigenvalues --- 0.08838 0.09612 0.09753 0.10524 0.10708 Eigenvalues --- 0.11204 0.12232 0.12555 0.13479 0.14067 Eigenvalues --- 0.14563 0.15001 0.15425 0.16529 0.17510 Eigenvalues --- 0.21270 0.22177 0.27407 0.28510 0.29648 Eigenvalues --- 0.30009 0.30515 0.31018 0.32244 0.33456 Eigenvalues --- 0.34113 0.34912 0.37579 0.37852 0.39450 Eigenvalues --- 0.39775 0.39958 0.40323 0.40507 0.41106 Eigenvalues --- 0.42625 0.44014 0.46225 0.49502 0.74360 Eigenvalues --- 2.33340 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R9 D6 1 -0.47781 -0.37357 -0.28823 -0.26808 -0.22515 R18 D10 D57 D18 R11 1 -0.19507 -0.16647 -0.14371 0.13650 -0.13330 RFO step: Lambda0=4.578762358D-07 Lambda=-1.71595058D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02155185 RMS(Int)= 0.00027966 Iteration 2 RMS(Cart)= 0.00032646 RMS(Int)= 0.00009209 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02783 0.00005 0.00000 0.00054 0.00054 2.02837 R2 2.63862 -0.00037 0.00000 -0.00146 -0.00142 2.63720 R3 2.59293 -0.00109 0.00000 -0.00530 -0.00531 2.58762 R4 2.02906 0.00000 0.00000 0.00000 0.00000 2.02907 R5 2.58774 -0.00043 0.00000 -0.00112 -0.00107 2.58667 R6 2.02587 0.00078 0.00000 0.00399 0.00405 2.02992 R7 2.02895 -0.00082 0.00000 -0.00314 -0.00297 2.02598 R8 4.07742 -0.00019 0.00000 0.01944 0.01936 4.09677 R9 4.51178 -0.00022 0.00000 0.01545 0.01542 4.52720 R10 4.84257 -0.00007 0.00000 0.01882 0.01887 4.86144 R11 4.53481 -0.00018 0.00000 0.00311 0.00298 4.53780 R12 2.02700 -0.00082 0.00000 -0.00398 -0.00392 2.02308 R13 2.02906 0.00025 0.00000 0.00019 0.00023 2.02928 R14 4.28733 -0.00007 0.00000 -0.02307 -0.02312 4.26422 R15 4.60939 0.00028 0.00000 -0.02823 -0.02823 4.58116 R16 6.74231 0.00029 0.00000 -0.05736 -0.05749 6.68482 R17 4.60450 -0.00037 0.00000 -0.01736 -0.01731 4.58720 R18 5.14505 0.00015 0.00000 -0.02655 -0.02654 5.11851 R19 2.60091 -0.00034 0.00000 -0.00265 -0.00269 2.59822 R20 2.03167 -0.00108 0.00000 -0.00510 -0.00500 2.02666 R21 2.67447 0.00016 0.00000 0.00264 0.00264 2.67710 R22 2.01598 0.00145 0.00000 0.00770 0.00775 2.02373 R23 2.62897 0.00097 0.00000 0.00440 0.00448 2.63345 R24 2.74089 -0.00045 0.00000 0.00021 0.00021 2.74111 R25 2.73018 0.00120 0.00000 0.00492 0.00502 2.73519 R26 2.03947 0.00004 0.00000 0.00025 0.00025 2.03972 R27 2.04909 -0.00009 0.00000 -0.00031 -0.00031 2.04878 R28 2.04163 0.00021 0.00000 -0.00097 -0.00097 2.04065 R29 2.03987 0.00010 0.00000 0.00025 0.00025 2.04012 R30 2.02672 0.00164 0.00000 0.00882 0.00887 2.03560 R31 2.04153 -0.00019 0.00000 -0.00028 -0.00028 2.04125 A1 2.06971 0.00005 0.00000 -0.00069 -0.00073 2.06899 A2 2.08118 -0.00005 0.00000 -0.00096 -0.00099 2.08019 A3 2.10284 0.00002 0.00000 0.00230 0.00234 2.10518 A4 2.06393 -0.00009 0.00000 -0.00120 -0.00127 2.06266 A5 2.12026 0.00024 0.00000 0.00072 0.00080 2.12106 A6 2.07471 -0.00014 0.00000 0.00009 0.00006 2.07478 A7 2.08990 0.00023 0.00000 0.00222 0.00215 2.09204 A8 2.09827 0.00013 0.00000 0.00233 0.00245 2.10071 A9 1.79507 -0.00012 0.00000 -0.00019 -0.00026 1.79481 A10 2.25058 -0.00040 0.00000 -0.00677 -0.00707 2.24351 A11 2.01021 -0.00032 0.00000 -0.00130 -0.00133 2.00888 A12 1.55077 0.00004 0.00000 0.01321 0.01330 1.56407 A13 1.25199 0.00012 0.00000 -0.01637 -0.01631 1.23567 A14 2.10958 -0.00015 0.00000 -0.00358 -0.00360 2.10598 A15 2.09552 0.00013 0.00000 0.00002 0.00004 2.09556 A16 1.76766 -0.00025 0.00000 0.00200 0.00193 1.76959 A17 2.21436 0.00005 0.00000 0.00813 0.00798 2.22234 A18 1.02349 -0.00040 0.00000 -0.01413 -0.01401 1.00948 A19 2.00365 0.00010 0.00000 0.00298 0.00299 2.00664 A20 1.22759 -0.00019 0.00000 0.00886 0.00900 1.23659 A21 2.18946 0.00019 0.00000 -0.00666 -0.00690 2.18256 A22 1.58222 -0.00007 0.00000 -0.01340 -0.01340 1.56883 A23 1.82287 -0.00006 0.00000 0.01621 0.01619 1.83905 A24 0.84162 0.00026 0.00000 0.00686 0.00691 0.84853 A25 1.27368 0.00057 0.00000 0.01172 0.01180 1.28548 A26 1.95687 0.00004 0.00000 -0.00165 -0.00175 1.95511 A27 1.68203 0.00023 0.00000 -0.00748 -0.00740 1.67463 A28 0.74461 -0.00007 0.00000 -0.00227 -0.00223 0.74237 A29 2.37680 0.00024 0.00000 -0.00449 -0.00477 2.37203 A30 1.39280 0.00025 0.00000 0.01231 0.01239 1.40519 A31 1.39193 0.00011 0.00000 -0.01472 -0.01461 1.37733 A32 1.78507 0.00016 0.00000 0.01078 0.01078 1.79586 A33 1.24155 0.00012 0.00000 -0.01073 -0.01064 1.23091 A34 2.12171 0.00002 0.00000 -0.01305 -0.01315 2.10857 A35 2.06432 -0.00053 0.00000 -0.00353 -0.00352 2.06080 A36 2.07658 -0.00003 0.00000 0.00449 0.00449 2.08107 A37 2.00735 0.00032 0.00000 0.00408 0.00405 2.01141 A38 1.84307 -0.00007 0.00000 0.00201 0.00190 1.84497 A39 1.81734 -0.00005 0.00000 0.00559 0.00564 1.82298 A40 0.70789 -0.00008 0.00000 0.00364 0.00367 0.71156 A41 1.64912 0.00000 0.00000 -0.00797 -0.00801 1.64110 A42 1.23038 -0.00003 0.00000 0.00340 0.00347 1.23385 A43 2.24499 -0.00025 0.00000 0.01034 0.01028 2.25527 A44 2.23692 -0.00004 0.00000 0.00481 0.00462 2.24154 A45 1.32944 -0.00007 0.00000 -0.01369 -0.01366 1.31577 A46 1.54482 -0.00018 0.00000 0.00908 0.00916 1.55398 A47 2.07567 -0.00003 0.00000 0.00230 0.00228 2.07796 A48 2.14518 0.00034 0.00000 -0.00332 -0.00330 2.14188 A49 1.93218 -0.00023 0.00000 -0.00023 -0.00020 1.93198 A50 1.97911 -0.00162 0.00000 0.00339 0.00339 1.98250 A51 2.12099 -0.00020 0.00000 -0.00396 -0.00409 2.11690 A52 1.85562 0.00031 0.00000 0.00015 0.00015 1.85578 A53 1.93150 0.00019 0.00000 0.00028 0.00028 1.93178 A54 1.93181 -0.00096 0.00000 -0.00251 -0.00251 1.92930 A55 1.90991 0.00006 0.00000 0.00000 0.00000 1.90991 A56 1.92432 0.00021 0.00000 0.00060 0.00060 1.92492 A57 1.91012 0.00020 0.00000 0.00145 0.00145 1.91157 A58 1.92290 0.00016 0.00000 -0.00021 -0.00027 1.92263 A59 1.93886 -0.00027 0.00000 -0.00032 -0.00038 1.93848 A60 1.83930 0.00038 0.00000 0.00130 0.00139 1.84068 A61 1.92816 -0.00025 0.00000 -0.00536 -0.00529 1.92286 A62 1.90571 -0.00003 0.00000 0.00186 0.00185 1.90757 A63 1.92686 0.00004 0.00000 0.00315 0.00310 1.92996 A64 1.22137 0.00024 0.00000 0.02546 0.02537 1.24673 D1 -0.04642 -0.00014 0.00000 -0.00670 -0.00667 -0.05310 D2 2.85750 -0.00007 0.00000 -0.00862 -0.00864 2.84886 D3 -2.92775 -0.00021 0.00000 -0.00935 -0.00921 -2.93696 D4 -0.02383 -0.00014 0.00000 -0.01126 -0.01118 -0.03501 D5 0.06677 -0.00010 0.00000 -0.00811 -0.00821 0.05856 D6 2.75701 -0.00008 0.00000 -0.00027 -0.00025 2.75676 D7 -1.83494 0.00011 0.00000 -0.00814 -0.00822 -1.84316 D8 -1.95094 -0.00003 0.00000 -0.02549 -0.02533 -1.97627 D9 2.94640 -0.00002 0.00000 -0.00541 -0.00561 2.94079 D10 -0.64654 0.00001 0.00000 0.00244 0.00235 -0.64419 D11 1.04470 0.00020 0.00000 -0.00543 -0.00562 1.03908 D12 0.92870 0.00006 0.00000 -0.02278 -0.02273 0.90597 D13 0.58718 -0.00017 0.00000 0.00439 0.00447 0.59165 D14 -2.98026 0.00008 0.00000 0.00352 0.00364 -2.97662 D15 -1.01478 0.00001 0.00000 0.00091 0.00100 -1.01378 D16 -0.94191 0.00017 0.00000 -0.00978 -0.00983 -0.95174 D17 -1.42474 -0.00031 0.00000 0.01644 0.01668 -1.40806 D18 -2.79351 -0.00010 0.00000 0.00229 0.00231 -2.79120 D19 -0.07776 0.00015 0.00000 0.00142 0.00148 -0.07628 D20 1.88772 0.00008 0.00000 -0.00119 -0.00116 1.88656 D21 1.96059 0.00024 0.00000 -0.01188 -0.01199 1.94860 D22 1.47776 -0.00024 0.00000 0.01434 0.01452 1.49228 D23 -0.84383 -0.00005 0.00000 0.02856 0.02859 -0.81523 D24 1.33547 0.00006 0.00000 0.02878 0.02884 1.36431 D25 0.93169 -0.00013 0.00000 0.02083 0.02075 0.95245 D26 -1.34926 -0.00046 0.00000 0.02035 0.02026 -1.32900 D27 1.40565 0.00001 0.00000 -0.00507 -0.00492 1.40072 D28 -0.87531 -0.00032 0.00000 -0.00555 -0.00542 -0.88073 D29 -2.30134 -0.00034 0.00000 0.00788 0.00789 -2.29346 D30 2.10243 0.00014 0.00000 0.01758 0.01726 2.11970 D31 -0.26506 -0.00015 0.00000 -0.00080 -0.00097 -0.26603 D32 1.39197 0.00000 0.00000 -0.01815 -0.01806 1.37392 D33 1.23918 -0.00005 0.00000 -0.01729 -0.01726 1.22192 D34 -0.05710 -0.00007 0.00000 -0.02797 -0.02797 -0.08507 D35 -0.47534 0.00008 0.00000 -0.02412 -0.02403 -0.49938 D36 -0.04207 -0.00003 0.00000 -0.03777 -0.03783 -0.07990 D37 -1.69999 0.00011 0.00000 -0.02330 -0.02324 -1.72323 D38 2.01723 0.00002 0.00000 -0.02077 -0.02079 1.99644 D39 -0.14026 -0.00001 0.00000 -0.04311 -0.04303 -0.18329 D40 -0.55851 0.00014 0.00000 -0.03926 -0.03909 -0.59760 D41 -0.12523 0.00003 0.00000 -0.05291 -0.05289 -0.17812 D42 -1.78315 0.00017 0.00000 -0.03843 -0.03830 -1.82145 D43 1.93407 0.00008 0.00000 -0.03591 -0.03585 1.89822 D44 0.39499 -0.00021 0.00000 -0.02352 -0.02362 0.37137 D45 -0.02325 -0.00006 0.00000 -0.01967 -0.01969 -0.04294 D46 0.41002 -0.00017 0.00000 -0.03332 -0.03348 0.37654 D47 -1.24790 -0.00003 0.00000 -0.01884 -0.01890 -1.26680 D48 2.46932 -0.00012 0.00000 -0.01632 -0.01645 2.45288 D49 1.70414 -0.00004 0.00000 -0.03064 -0.03070 1.67344 D50 1.28589 0.00011 0.00000 -0.02680 -0.02676 1.25913 D51 1.71917 0.00000 0.00000 -0.04044 -0.04056 1.67861 D52 0.06124 0.00014 0.00000 -0.02597 -0.02597 0.03528 D53 -2.50472 0.00005 0.00000 -0.02345 -0.02352 -2.52824 D54 -1.99841 -0.00038 0.00000 -0.01982 -0.01982 -2.01823 D55 -2.41665 -0.00023 0.00000 -0.01597 -0.01588 -2.43254 D56 -1.98338 -0.00035 0.00000 -0.02962 -0.02968 -2.01306 D57 2.64189 -0.00020 0.00000 -0.01514 -0.01510 2.62679 D58 0.07592 -0.00029 0.00000 -0.01262 -0.01264 0.06328 D59 2.78637 0.00072 0.00000 0.03339 0.03336 2.81973 D60 2.47403 0.00056 0.00000 0.04111 0.04121 2.51524 D61 2.62836 0.00065 0.00000 0.02016 0.02022 2.64857 D62 -1.40821 0.00091 0.00000 0.02811 0.02799 -1.38021 D63 1.19005 0.00032 0.00000 0.03623 0.03621 1.22626 D64 1.11426 -0.00010 0.00000 -0.00201 -0.00197 1.11229 D65 1.28841 -0.00003 0.00000 -0.01294 -0.01300 1.27541 D66 1.40158 -0.00018 0.00000 0.00508 0.00510 1.40668 D67 -0.97229 -0.00017 0.00000 -0.00751 -0.00738 -0.97967 D68 2.70372 -0.00030 0.00000 -0.00602 -0.00594 2.69779 D69 3.13889 -0.00026 0.00000 -0.03099 -0.03099 3.10790 D70 -1.07182 0.00009 0.00000 -0.03075 -0.03075 -1.10257 D71 1.04895 -0.00017 0.00000 -0.03042 -0.03042 1.01853 D72 -1.47259 0.00007 0.00000 -0.02431 -0.02419 -1.49678 D73 0.66996 -0.00031 0.00000 -0.03150 -0.03136 0.63860 D74 2.75698 -0.00019 0.00000 -0.02712 -0.02702 2.72996 D75 -1.04078 0.00018 0.00000 0.01375 0.01392 -1.02686 D76 1.09874 0.00003 0.00000 0.00953 0.00965 1.10838 D77 -3.07474 -0.00014 0.00000 0.01040 0.01052 -3.06422 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.104839 0.001800 NO RMS Displacement 0.021486 0.001200 NO Predicted change in Energy=-8.901785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221914 1.441850 0.009417 2 1 0 -2.216289 1.452183 -0.394604 3 6 0 -0.402322 0.345963 -0.264173 4 1 0 -0.816304 -0.468624 -0.828069 5 6 0 -0.692107 2.601429 0.509105 6 1 0 -1.291077 3.492511 0.542138 7 1 0 0.113893 2.568781 1.215295 8 6 0 0.953284 0.403171 -0.083358 9 1 0 1.374191 0.986024 0.709888 10 1 0 1.577876 -0.393751 -0.441069 11 6 0 0.726194 3.182745 -1.023985 12 6 0 1.509841 2.127723 -1.428005 13 1 0 1.145596 3.887323 -0.332717 14 1 0 2.494071 2.024237 -1.018818 15 8 0 -0.234778 3.713559 -1.919363 16 8 0 1.453437 1.597137 -2.715370 17 6 0 0.330475 4.599424 -2.919249 18 1 0 -0.488844 4.904762 -3.552125 19 1 0 0.770275 5.473267 -2.451928 20 1 0 1.081028 4.084780 -3.500565 21 6 0 0.209366 1.113750 -3.275364 22 1 0 0.044651 0.087114 -2.984858 23 1 0 -0.619859 1.725959 -2.962428 24 1 0 0.336459 1.165525 -4.346796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073369 0.000000 3 C 1.395547 2.128665 0.000000 4 H 2.125044 2.416060 1.073737 0.000000 5 C 1.369309 2.112010 2.401887 3.350923 0.000000 6 H 2.119855 2.428259 3.367609 4.218230 1.074189 7 H 2.123321 3.044390 2.719600 3.777093 1.072104 8 C 2.412249 3.353132 1.368807 2.108569 2.809033 9 H 2.727305 3.785334 2.124728 3.046240 2.630482 10 H 3.378045 4.219635 2.121238 2.426412 3.876436 11 C 2.809583 3.471191 3.146140 3.968649 2.167918 12 C 3.162134 3.925343 2.861039 3.537216 2.970752 13 H 3.420891 4.151627 3.865485 4.802988 2.395692 14 H 3.899357 4.785852 3.431499 4.148412 3.580423 15 O 3.139314 3.371216 3.756119 4.361164 2.709878 16 O 3.821790 4.344405 3.319284 3.602915 4.001150 17 C 4.577911 4.771264 5.067381 5.601182 4.097714 18 H 5.021327 4.987414 5.621456 6.033322 4.673354 19 H 5.126340 5.414911 5.696535 6.360835 4.376497 20 H 4.960705 5.239261 5.162685 5.610311 4.628367 21 C 3.598054 3.781152 3.167165 3.089524 4.165099 22 H 3.522098 3.699280 2.769280 2.387849 4.367192 23 H 3.045497 3.035994 3.038469 3.067616 3.580950 24 H 4.634811 4.713652 4.229100 4.047313 5.167160 6 7 8 9 10 6 H 0.000000 7 H 1.811176 0.000000 8 C 3.869422 2.661004 0.000000 9 H 3.662550 2.085404 1.070569 0.000000 10 H 4.929565 3.696401 1.073851 1.808305 0.000000 11 C 2.572562 2.401299 2.943192 2.872594 3.722428 12 C 3.686360 3.021629 2.256527 2.427440 2.708598 13 H 2.618897 2.280198 3.498354 3.091410 4.304207 14 H 4.349684 3.309537 2.424245 2.306608 2.649504 15 O 2.687678 3.355319 3.967503 4.115967 4.726633 16 O 4.662205 4.264809 2.933121 3.480248 3.025156 17 C 3.979432 4.611385 5.102814 5.226532 5.712195 18 H 4.404658 5.343069 5.863139 6.082118 6.482610 19 H 4.139686 4.723918 5.599062 5.522422 6.254412 20 H 4.724522 5.047072 5.024726 5.236043 5.446523 21 C 4.741640 4.721467 3.353691 4.153958 3.489786 22 H 5.081397 4.879011 3.056830 4.028257 3.008799 23 H 3.981610 4.324593 3.537455 4.243776 3.959856 24 H 5.653796 5.740689 4.374764 5.165187 4.384878 11 12 13 14 15 11 C 0.000000 12 C 1.374920 0.000000 13 H 1.072464 2.104405 0.000000 14 H 2.113659 1.070911 2.400043 0.000000 15 O 1.416662 2.408320 2.110230 3.333378 0.000000 16 O 2.429777 1.393560 3.319149 2.035589 2.821868 17 C 2.399083 3.118336 2.803865 3.863208 1.450531 18 H 3.291375 4.027229 3.751155 4.859305 2.037014 19 H 2.699529 3.576037 2.673414 4.113525 2.095311 20 H 2.659515 2.882613 3.174652 3.521590 2.090299 21 C 3.101058 2.476311 4.150711 3.337793 2.965639 22 H 3.727258 2.955446 4.763141 3.690178 3.790048 23 H 2.773381 2.655464 3.834541 3.682818 2.277461 24 H 3.906679 3.289679 4.916880 4.058092 3.565280 16 17 18 19 20 16 O 0.000000 17 C 3.211905 0.000000 18 H 3.925938 1.079373 0.000000 19 H 3.944679 1.084166 1.766073 0.000000 20 H 2.635069 1.079868 1.771870 1.767513 0.000000 21 C 1.447401 3.505910 3.864694 4.471919 3.104437 22 H 2.082660 4.521829 4.880178 5.460878 4.161895 23 H 2.091934 3.026846 3.235691 4.029318 2.957473 24 H 2.023729 3.718815 3.910821 4.726030 3.129304 21 22 23 24 21 C 0.000000 22 H 1.079586 0.000000 23 H 1.077192 1.768584 0.000000 24 H 1.080185 1.761533 1.773444 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.682769 1.027054 0.912176 2 1 0 1.552721 1.202555 1.963084 3 6 0 2.172292 -0.212684 0.498692 4 1 0 2.447110 -0.926368 1.252378 5 6 0 1.097059 1.879975 0.015249 6 1 0 0.561795 2.741970 0.367869 7 1 0 1.474284 1.956789 -0.985354 8 6 0 2.049490 -0.634516 -0.797691 9 1 0 2.095825 0.065507 -1.606357 10 1 0 2.294634 -1.646666 -1.059633 11 6 0 -0.566018 0.713994 -0.742729 12 6 0 -0.188338 -0.564551 -1.079015 13 1 0 -0.676283 1.431775 -1.531913 14 1 0 0.014328 -0.794117 -2.105211 15 8 0 -1.408753 0.914281 0.378259 16 8 0 -0.658760 -1.690565 -0.406106 17 6 0 -2.807550 0.640430 0.109165 18 1 0 -3.331560 0.794935 1.040072 19 1 0 -3.194073 1.322422 -0.639770 20 1 0 -2.936264 -0.377154 -0.228579 21 6 0 -0.497711 -1.832791 1.025259 22 1 0 0.467284 -2.261325 1.250314 23 1 0 -0.608211 -0.884164 1.523492 24 1 0 -1.273447 -2.517356 1.335748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7311333 1.1681881 0.9047336 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.0305252336 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083727678 A.U. after 12 cycles Convg = 0.4437D-08 -V/T = 2.0025 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 -0.000692029 0.000087872 -0.000256718 2 1 0.000033301 -0.000058190 0.000015035 3 6 0.000161076 -0.000147867 -0.000416544 4 1 0.000084607 -0.000064981 0.000026401 5 6 -0.000202915 0.001423623 0.000545607 6 1 0.000679088 -0.000799077 0.000028082 7 1 0.000126609 -0.000223934 -0.000033830 8 6 -0.000809380 -0.001622663 0.000501085 9 1 0.000616981 0.000512768 0.000071806 10 1 0.000161509 -0.000217942 0.000154205 11 6 -0.001603118 -0.000074109 -0.000385092 12 6 0.001605135 0.001135893 -0.001131376 13 1 0.000057176 0.000613423 0.000151450 14 1 -0.001331534 0.000244081 -0.000507798 15 8 0.000012781 0.000323510 0.001181814 16 8 0.000070475 -0.000210028 0.000397142 17 6 0.000396981 -0.000494537 0.000120708 18 1 0.000057862 -0.000039003 -0.000002864 19 1 0.000064330 -0.000055309 -0.000026781 20 1 0.000234673 -0.000443244 -0.000121861 21 6 -0.000717086 0.000881360 0.000721792 22 1 0.000240768 -0.000054592 -0.000195363 23 1 0.001163013 -0.000826926 -0.001065900 24 1 -0.000410305 0.000109872 0.000229002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622663 RMS 0.000608887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002576430 RMS 0.000351162 Search for a saddle point. Step number 75 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 50 54 55 60 61 62 63 68 70 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04562 0.00070 0.00162 0.00336 0.00614 Eigenvalues --- 0.00822 0.01308 0.01405 0.01702 0.01758 Eigenvalues --- 0.01975 0.02106 0.02359 0.02535 0.02875 Eigenvalues --- 0.03337 0.03701 0.04330 0.04802 0.05224 Eigenvalues --- 0.06442 0.06760 0.06868 0.07699 0.08276 Eigenvalues --- 0.08820 0.09610 0.09797 0.10541 0.10709 Eigenvalues --- 0.11203 0.12243 0.12598 0.13438 0.14091 Eigenvalues --- 0.14553 0.15019 0.15468 0.16484 0.17533 Eigenvalues --- 0.21227 0.22171 0.27315 0.28729 0.29651 Eigenvalues --- 0.30024 0.30514 0.31029 0.32274 0.33453 Eigenvalues --- 0.34111 0.34914 0.37559 0.37854 0.39450 Eigenvalues --- 0.39776 0.39956 0.40321 0.40507 0.41092 Eigenvalues --- 0.42534 0.44020 0.46200 0.49358 0.73413 Eigenvalues --- 2.32794 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R9 D6 1 -0.48123 -0.37506 -0.28882 -0.26871 -0.22488 R18 D10 D57 D18 R11 1 -0.19878 -0.16671 -0.14221 0.13638 -0.13475 RFO step: Lambda0=1.145890726D-06 Lambda=-9.29674440D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01659970 RMS(Int)= 0.00013524 Iteration 2 RMS(Cart)= 0.00012710 RMS(Int)= 0.00005986 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 -0.00004 0.00000 -0.00023 -0.00023 2.02814 R2 2.63720 0.00079 0.00000 0.00013 0.00019 2.63740 R3 2.58762 0.00082 0.00000 0.00192 0.00195 2.58957 R4 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 R5 2.58667 0.00013 0.00000 -0.00048 -0.00044 2.58623 R6 2.02992 -0.00081 0.00000 -0.00285 -0.00279 2.02713 R7 2.02598 0.00008 0.00000 0.00005 0.00014 2.02612 R8 4.09677 -0.00006 0.00000 -0.00342 -0.00349 4.09328 R9 4.52720 0.00001 0.00000 -0.01399 -0.01402 4.51319 R10 4.86144 -0.00020 0.00000 -0.00224 -0.00223 4.85921 R11 4.53780 0.00002 0.00000 0.00152 0.00145 4.53925 R12 2.02308 0.00052 0.00000 0.00106 0.00112 2.02421 R13 2.02928 0.00001 0.00000 0.00019 0.00018 2.02947 R14 4.26422 0.00043 0.00000 0.00896 0.00890 4.27312 R15 4.58116 0.00007 0.00000 0.01616 0.01610 4.59726 R16 6.68482 0.00006 0.00000 -0.06547 -0.06554 6.61928 R17 4.58720 0.00006 0.00000 -0.00424 -0.00424 4.58295 R18 5.11851 0.00036 0.00000 0.00906 0.00913 5.12764 R19 2.59822 0.00024 0.00000 0.00142 0.00135 2.59958 R20 2.02666 0.00054 0.00000 0.00169 0.00175 2.02841 R21 2.67710 -0.00151 0.00000 -0.00264 -0.00264 2.67446 R22 2.02373 -0.00132 0.00000 -0.00423 -0.00416 2.01957 R23 2.63345 -0.00029 0.00000 -0.00101 -0.00101 2.63244 R24 2.74111 -0.00032 0.00000 0.00053 0.00053 2.74164 R25 2.73519 -0.00006 0.00000 -0.00320 -0.00310 2.73209 R26 2.03972 -0.00005 0.00000 -0.00011 -0.00011 2.03961 R27 2.04878 -0.00003 0.00000 0.00007 0.00007 2.04885 R28 2.04065 0.00044 0.00000 0.00009 0.00009 2.04074 R29 2.04012 -0.00004 0.00000 0.00006 0.00006 2.04018 R30 2.03560 -0.00138 0.00000 -0.00512 -0.00501 2.03058 R31 2.04125 -0.00027 0.00000 0.00008 0.00008 2.04133 A1 2.06899 -0.00005 0.00000 -0.00005 -0.00006 2.06893 A2 2.08019 0.00005 0.00000 0.00034 0.00033 2.08052 A3 2.10518 0.00001 0.00000 -0.00005 -0.00004 2.10514 A4 2.06266 0.00016 0.00000 0.00031 0.00030 2.06296 A5 2.12106 -0.00007 0.00000 0.00033 0.00035 2.12141 A6 2.07478 -0.00007 0.00000 -0.00018 -0.00019 2.07459 A7 2.09204 0.00004 0.00000 -0.00046 -0.00046 2.09158 A8 2.10071 -0.00012 0.00000 -0.00173 -0.00167 2.09905 A9 1.79481 -0.00021 0.00000 -0.00163 -0.00170 1.79311 A10 2.24351 -0.00005 0.00000 0.00305 0.00288 2.24639 A11 2.00888 0.00009 0.00000 0.00131 0.00127 2.01015 A12 1.56407 0.00001 0.00000 -0.00834 -0.00830 1.55577 A13 1.23567 0.00006 0.00000 0.00906 0.00911 1.24479 A14 2.10598 0.00009 0.00000 0.00308 0.00304 2.10902 A15 2.09556 0.00019 0.00000 0.00088 0.00088 2.09644 A16 1.76959 -0.00002 0.00000 0.00251 0.00242 1.77201 A17 2.22234 -0.00034 0.00000 -0.00123 -0.00139 2.22096 A18 1.00948 0.00019 0.00000 0.00228 0.00257 1.01205 A19 2.00664 -0.00017 0.00000 -0.00259 -0.00256 2.00408 A20 1.23659 -0.00011 0.00000 -0.01290 -0.01280 1.22379 A21 2.18256 -0.00009 0.00000 0.01516 0.01509 2.19765 A22 1.56883 0.00007 0.00000 0.00827 0.00833 1.57715 A23 1.83905 -0.00015 0.00000 -0.01683 -0.01696 1.82209 A24 0.84853 -0.00008 0.00000 0.01053 0.01048 0.85902 A25 1.28548 -0.00043 0.00000 0.00742 0.00739 1.29288 A26 1.95511 0.00029 0.00000 0.00009 0.00000 1.95511 A27 1.67463 0.00016 0.00000 0.00550 0.00555 1.68018 A28 0.74237 -0.00010 0.00000 -0.00008 -0.00007 0.74231 A29 2.37203 0.00012 0.00000 0.00153 0.00131 2.37335 A30 1.40519 -0.00013 0.00000 -0.01413 -0.01408 1.39111 A31 1.37733 0.00036 0.00000 0.01166 0.01172 1.38905 A32 1.79586 0.00019 0.00000 -0.00945 -0.00946 1.78639 A33 1.23091 0.00002 0.00000 0.00205 0.00211 1.23302 A34 2.10857 0.00024 0.00000 0.00904 0.00900 2.11756 A35 2.06080 0.00017 0.00000 0.00261 0.00263 2.06343 A36 2.08107 -0.00039 0.00000 -0.00158 -0.00157 2.07950 A37 2.01141 0.00003 0.00000 -0.00080 -0.00081 2.01059 A38 1.84497 -0.00007 0.00000 0.00094 0.00088 1.84586 A39 1.82298 -0.00007 0.00000 -0.00219 -0.00214 1.82084 A40 0.71156 0.00002 0.00000 -0.00117 -0.00116 0.71040 A41 1.64110 -0.00013 0.00000 0.00940 0.00939 1.65049 A42 1.23385 0.00001 0.00000 -0.00347 -0.00341 1.23044 A43 2.25527 0.00001 0.00000 -0.00468 -0.00471 2.25056 A44 2.24154 -0.00010 0.00000 0.00011 -0.00004 2.24149 A45 1.31577 0.00003 0.00000 0.01123 0.01124 1.32702 A46 1.55398 -0.00002 0.00000 -0.00572 -0.00563 1.54835 A47 2.07796 -0.00009 0.00000 -0.00042 -0.00041 2.07755 A48 2.14188 0.00019 0.00000 -0.00250 -0.00255 2.13933 A49 1.93198 -0.00009 0.00000 0.00137 0.00141 1.93339 A50 1.98250 -0.00258 0.00000 -0.00042 -0.00042 1.98208 A51 2.11690 0.00011 0.00000 -0.00175 -0.00186 2.11504 A52 1.85578 0.00010 0.00000 -0.00048 -0.00048 1.85530 A53 1.93178 0.00013 0.00000 -0.00030 -0.00030 1.93147 A54 1.92930 -0.00047 0.00000 0.00077 0.00077 1.93007 A55 1.90991 0.00008 0.00000 0.00004 0.00004 1.90995 A56 1.92492 0.00006 0.00000 0.00007 0.00007 1.92499 A57 1.91157 0.00009 0.00000 -0.00011 -0.00011 1.91146 A58 1.92263 -0.00011 0.00000 0.00059 0.00055 1.92318 A59 1.93848 0.00008 0.00000 -0.00062 -0.00054 1.93794 A60 1.84068 0.00023 0.00000 0.00047 0.00047 1.84116 A61 1.92286 0.00032 0.00000 0.00165 0.00165 1.92451 A62 1.90757 -0.00007 0.00000 -0.00061 -0.00061 1.90696 A63 1.92996 -0.00048 0.00000 -0.00156 -0.00160 1.92836 A64 1.24673 -0.00003 0.00000 0.00779 0.00785 1.25458 D1 -0.05310 -0.00001 0.00000 0.00380 0.00379 -0.04930 D2 2.84886 0.00005 0.00000 0.00598 0.00597 2.85483 D3 -2.93696 -0.00009 0.00000 0.00270 0.00273 -2.93423 D4 -0.03501 -0.00003 0.00000 0.00488 0.00491 -0.03010 D5 0.05856 0.00002 0.00000 0.00223 0.00219 0.06075 D6 2.75676 0.00005 0.00000 0.00029 0.00029 2.75706 D7 -1.84316 -0.00008 0.00000 0.00176 0.00172 -1.84144 D8 -1.97627 0.00001 0.00000 0.01335 0.01341 -1.96286 D9 2.94079 0.00008 0.00000 0.00328 0.00320 2.94399 D10 -0.64419 0.00012 0.00000 0.00134 0.00131 -0.64288 D11 1.03908 -0.00002 0.00000 0.00281 0.00273 1.04181 D12 0.90597 0.00007 0.00000 0.01440 0.01442 0.92039 D13 0.59165 -0.00029 0.00000 -0.00389 -0.00386 0.58779 D14 -2.97662 0.00000 0.00000 -0.00078 -0.00076 -2.97737 D15 -1.01378 0.00004 0.00000 0.00193 0.00199 -1.01180 D16 -0.95174 -0.00002 0.00000 0.01235 0.01233 -0.93940 D17 -1.40806 -0.00021 0.00000 -0.02216 -0.02217 -1.43023 D18 -2.79120 -0.00020 0.00000 -0.00162 -0.00160 -2.79281 D19 -0.07628 0.00008 0.00000 0.00149 0.00150 -0.07478 D20 1.88656 0.00012 0.00000 0.00419 0.00424 1.89080 D21 1.94860 0.00007 0.00000 0.01461 0.01459 1.96319 D22 1.49228 -0.00012 0.00000 -0.01990 -0.01992 1.47236 D23 -0.81523 -0.00001 0.00000 -0.02211 -0.02207 -0.83731 D24 1.36431 -0.00025 0.00000 -0.02077 -0.02073 1.34358 D25 0.95245 0.00007 0.00000 -0.02066 -0.02069 0.93176 D26 -1.32900 -0.00007 0.00000 -0.01693 -0.01691 -1.34591 D27 1.40072 0.00044 0.00000 0.00341 0.00342 1.40414 D28 -0.88073 0.00030 0.00000 0.00714 0.00720 -0.87353 D29 -2.29346 -0.00023 0.00000 -0.03837 -0.03833 -2.33179 D30 2.11970 -0.00049 0.00000 -0.03691 -0.03712 2.08258 D31 -0.26603 0.00008 0.00000 -0.02781 -0.02769 -0.29371 D32 1.37392 0.00016 0.00000 -0.01045 -0.01046 1.36345 D33 1.22192 0.00008 0.00000 -0.01128 -0.01130 1.21062 D34 -0.08507 0.00008 0.00000 0.02430 0.02429 -0.06078 D35 -0.49938 -0.00001 0.00000 0.01914 0.01920 -0.48017 D36 -0.07990 -0.00005 0.00000 0.03339 0.03338 -0.04652 D37 -1.72323 0.00004 0.00000 0.01776 0.01778 -1.70545 D38 1.99644 0.00004 0.00000 0.02043 0.02041 2.01685 D39 -0.18329 0.00014 0.00000 0.03692 0.03692 -0.14637 D40 -0.59760 0.00005 0.00000 0.03176 0.03184 -0.56576 D41 -0.17812 0.00001 0.00000 0.04601 0.04601 -0.13211 D42 -1.82145 0.00010 0.00000 0.03039 0.03042 -1.79103 D43 1.89822 0.00010 0.00000 0.03306 0.03305 1.93126 D44 0.37137 0.00010 0.00000 0.01986 0.01979 0.39115 D45 -0.04294 0.00001 0.00000 0.01470 0.01470 -0.02824 D46 0.37654 -0.00003 0.00000 0.02895 0.02888 0.40541 D47 -1.26680 0.00006 0.00000 0.01332 0.01329 -1.25351 D48 2.45288 0.00006 0.00000 0.01599 0.01591 2.46879 D49 1.67344 0.00023 0.00000 0.01779 0.01775 1.69119 D50 1.25913 0.00014 0.00000 0.01263 0.01266 1.27180 D51 1.67861 0.00010 0.00000 0.02688 0.02684 1.70544 D52 0.03528 0.00019 0.00000 0.01126 0.01125 0.04652 D53 -2.52824 0.00020 0.00000 0.01393 0.01387 -2.51437 D54 -2.01823 -0.00010 0.00000 0.01801 0.01800 -2.00023 D55 -2.43254 -0.00020 0.00000 0.01285 0.01292 -2.41962 D56 -2.01306 -0.00023 0.00000 0.02710 0.02709 -1.98597 D57 2.62679 -0.00014 0.00000 0.01148 0.01150 2.63829 D58 0.06328 -0.00014 0.00000 0.01415 0.01412 0.07740 D59 2.81973 0.00047 0.00000 -0.00363 -0.00363 2.81610 D60 2.51524 0.00053 0.00000 -0.00878 -0.00870 2.50653 D61 2.64857 0.00064 0.00000 0.00650 0.00653 2.65511 D62 -1.38021 0.00078 0.00000 -0.00035 -0.00042 -1.38063 D63 1.22626 0.00049 0.00000 0.00091 0.00088 1.22714 D64 1.11229 0.00000 0.00000 -0.02989 -0.02987 1.08242 D65 1.27541 0.00010 0.00000 -0.01996 -0.02002 1.25539 D66 1.40668 0.00001 0.00000 -0.03433 -0.03432 1.37235 D67 -0.97967 0.00004 0.00000 -0.02757 -0.02749 -1.00715 D68 2.69779 0.00005 0.00000 -0.02469 -0.02464 2.67314 D69 3.10790 -0.00007 0.00000 0.00479 0.00479 3.11269 D70 -1.10257 0.00016 0.00000 0.00439 0.00439 -1.09818 D71 1.01853 0.00006 0.00000 0.00457 0.00457 1.02310 D72 -1.49678 -0.00023 0.00000 0.00642 0.00645 -1.49033 D73 0.63860 0.00017 0.00000 0.00849 0.00855 0.64715 D74 2.72996 -0.00023 0.00000 0.00657 0.00662 2.73658 D75 -1.02686 -0.00010 0.00000 -0.01354 -0.01349 -1.04035 D76 1.10838 0.00004 0.00000 -0.01208 -0.01203 1.09635 D77 -3.06422 -0.00014 0.00000 -0.01277 -0.01275 -3.07697 Item Value Threshold Converged? Maximum Force 0.002576 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.088492 0.001800 NO RMS Displacement 0.016598 0.001200 NO Predicted change in Energy=-4.756604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225958 1.455307 0.017069 2 1 0 -2.223927 1.477107 -0.377194 3 6 0 -0.418493 0.354404 -0.272498 4 1 0 -0.843579 -0.450973 -0.841340 5 6 0 -0.681060 2.606975 0.521627 6 1 0 -1.272256 3.500787 0.569528 7 1 0 0.131615 2.559775 1.219406 8 6 0 0.938286 0.395903 -0.098056 9 1 0 1.372479 0.968003 0.696657 10 1 0 1.553690 -0.403313 -0.466695 11 6 0 0.722534 3.187680 -1.022576 12 6 0 1.511531 2.135006 -1.424743 13 1 0 1.137026 3.898381 -0.333179 14 1 0 2.490770 2.032369 -1.009169 15 8 0 -0.240772 3.708876 -1.918884 16 8 0 1.465474 1.613571 -2.715677 17 6 0 0.319686 4.594495 -2.922091 18 1 0 -0.502386 4.896397 -3.552941 19 1 0 0.758203 5.470353 -2.457253 20 1 0 1.070214 4.081375 -3.504868 21 6 0 0.232917 1.103951 -3.273628 22 1 0 0.091479 0.073220 -2.985244 23 1 0 -0.606610 1.696771 -2.959953 24 1 0 0.356281 1.160421 -4.345300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073247 0.000000 3 C 1.395649 2.128618 0.000000 4 H 2.125320 2.416254 1.073737 0.000000 5 C 1.370340 2.113035 2.402843 3.351886 0.000000 6 H 2.119279 2.428424 3.367142 4.217905 1.072710 7 H 2.123316 3.044648 2.718834 3.776544 1.072177 8 C 2.412373 3.353581 1.368576 2.108248 2.809827 9 H 2.729685 3.787674 2.126816 3.047924 2.633227 10 H 3.378600 4.220707 2.121639 2.426834 3.877205 11 C 2.806885 3.467595 3.145157 3.965521 2.166070 12 C 3.167753 3.934950 2.867613 3.546010 2.969607 13 H 3.416866 4.142524 3.870800 4.806028 2.388275 14 H 3.898747 4.789162 3.438322 4.160893 3.568475 15 O 3.130029 3.360135 3.740943 4.339219 2.713694 16 O 3.838848 4.370218 3.332260 3.620387 4.009313 17 C 4.569702 4.760733 5.054070 5.580274 4.100112 18 H 5.010950 4.973994 5.603395 6.005294 4.677123 19 H 5.116616 5.400533 5.686009 6.343420 4.375401 20 H 4.957084 5.236022 5.153133 5.594566 4.631790 21 C 3.616691 3.816367 3.161160 3.081015 4.183108 22 H 3.558046 3.759512 2.774550 2.396964 4.394869 23 H 3.050337 3.055260 3.009942 3.026133 3.599363 24 H 4.649807 4.743799 4.223465 4.039058 5.182236 6 7 8 9 10 6 H 0.000000 7 H 1.810718 0.000000 8 C 3.869427 2.658715 0.000000 9 H 3.664120 2.084885 1.071164 0.000000 10 H 4.929677 3.693930 1.073947 1.807411 0.000000 11 C 2.571384 2.402069 2.948781 2.881866 3.727607 12 C 3.686725 3.012660 2.261236 2.425194 2.713428 13 H 2.603382 2.283251 3.515982 3.114982 4.323887 14 H 4.336922 3.287904 2.432767 2.300715 2.665509 15 O 2.701750 3.362733 3.959972 4.117768 4.715828 16 O 4.674325 4.261380 2.934720 3.474108 3.022171 17 C 3.990222 4.618166 5.097648 5.230215 5.703491 18 H 4.419861 5.351360 5.853734 6.083294 6.468328 19 H 4.142868 4.730951 5.598954 5.531332 6.252605 20 H 4.735499 5.051238 5.020606 5.238059 5.438443 21 C 4.772862 4.724091 3.329134 4.132825 3.448935 22 H 5.122928 4.885044 3.026064 3.999749 2.950971 23 H 4.019302 4.330911 3.502773 4.221219 3.910701 24 H 5.681987 5.742354 4.354572 5.146942 4.350014 11 12 13 14 15 11 C 0.000000 12 C 1.375637 0.000000 13 H 1.073390 2.107429 0.000000 14 H 2.112246 1.068712 2.402412 0.000000 15 O 1.415264 2.406617 2.109194 3.331603 0.000000 16 O 2.428244 1.393028 3.317307 2.034402 2.817171 17 C 2.397826 3.116349 2.802692 3.864889 1.450813 18 H 3.289816 4.026210 3.748409 4.861318 2.036858 19 H 2.696325 3.571851 2.669512 4.113207 2.095374 20 H 2.661080 2.882713 3.177666 3.527736 2.091121 21 C 3.106266 2.473116 4.156018 3.329810 2.974112 22 H 3.734992 2.950030 4.770584 3.674199 3.803355 23 H 2.782600 2.652441 3.845425 3.675860 2.294826 24 H 3.909529 3.288476 4.919665 4.055380 3.569116 16 17 18 19 20 16 O 0.000000 17 C 3.200210 0.000000 18 H 3.917962 1.079313 0.000000 19 H 3.929603 1.084204 1.766081 0.000000 20 H 2.620899 1.079914 1.771903 1.767515 0.000000 21 C 1.445759 3.509274 3.873155 4.473014 3.101547 22 H 2.081637 4.527471 4.892647 5.463730 4.158515 23 H 2.088091 3.042410 3.255779 4.044174 2.965638 24 H 2.022703 3.717489 3.914417 4.722476 3.122179 21 22 23 24 21 C 0.000000 22 H 1.079619 0.000000 23 H 1.074539 1.767453 0.000000 24 H 1.080227 1.761215 1.770316 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.688105 1.033285 0.904263 2 1 0 1.560074 1.227304 1.952034 3 6 0 2.164306 -0.218338 0.511188 4 1 0 2.428248 -0.923953 1.276273 5 6 0 1.112190 1.878710 -0.007555 6 1 0 0.589507 2.752351 0.330469 7 1 0 1.491622 1.933168 -1.008870 8 6 0 2.043281 -0.657537 -0.779338 9 1 0 2.098731 0.028325 -1.600257 10 1 0 2.277723 -1.676108 -1.026146 11 6 0 -0.563955 0.719486 -0.741446 12 6 0 -0.195651 -0.561624 -1.081281 13 1 0 -0.676606 1.440922 -1.528216 14 1 0 0.008035 -0.788306 -2.105621 15 8 0 -1.396533 0.921472 0.385047 16 8 0 -0.681820 -1.683708 -0.414128 17 6 0 -2.798765 0.654892 0.125169 18 1 0 -3.315690 0.814880 1.059037 19 1 0 -3.185796 1.337600 -0.622906 20 1 0 -2.936150 -0.362644 -0.209438 21 6 0 -0.500102 -1.844349 1.011141 22 1 0 0.460802 -2.291791 1.216167 23 1 0 -0.587989 -0.901927 1.519816 24 1 0 -1.282137 -2.519077 1.327454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7260134 1.1723594 0.9038346 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.0630989238 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083780547 A.U. after 11 cycles Convg = 0.9781D-08 -V/T = 2.0025 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 -0.000317857 0.000615401 -0.000072528 2 1 0.000017016 0.000048289 -0.000083942 3 6 0.000141052 0.000116033 -0.000050153 4 1 0.000020369 -0.000047415 0.000066860 5 6 0.000064627 -0.000679209 0.000096480 6 1 0.000080287 0.000176031 0.000079757 7 1 0.000087526 -0.000028498 -0.000063883 8 6 0.000161022 -0.001150493 0.000543072 9 1 0.000026648 0.000197671 -0.000086715 10 1 0.000030615 -0.000256928 0.000099267 11 6 -0.000655375 -0.000271530 0.000356288 12 6 -0.000164313 0.002261484 -0.000600243 13 1 0.000057239 -0.000005932 -0.000259273 14 1 0.000202057 0.000056905 0.000236948 15 8 -0.000244690 0.000345946 0.000555347 16 8 0.000540061 -0.000473624 -0.000071691 17 6 0.000321547 -0.000427877 0.000067208 18 1 0.000047956 -0.000007571 -0.000038650 19 1 0.000029915 -0.000045225 -0.000039300 20 1 0.000141811 -0.000497591 0.000060370 21 6 0.000245345 -0.000138077 -0.000539960 22 1 0.000078263 -0.000049469 -0.000083888 23 1 -0.000566350 0.000219669 -0.000364819 24 1 -0.000344772 0.000042009 0.000193447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261484 RMS 0.000404254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002315369 RMS 0.000268513 Search for a saddle point. Step number 76 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 55 61 62 63 64 68 70 71 73 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04528 0.00062 0.00202 0.00364 0.00626 Eigenvalues --- 0.00731 0.01298 0.01395 0.01695 0.01751 Eigenvalues --- 0.01957 0.02104 0.02354 0.02513 0.02842 Eigenvalues --- 0.03319 0.03695 0.04275 0.04763 0.05236 Eigenvalues --- 0.06433 0.06774 0.06886 0.07700 0.08238 Eigenvalues --- 0.08830 0.09602 0.09753 0.10526 0.10708 Eigenvalues --- 0.11203 0.12222 0.12573 0.13396 0.14086 Eigenvalues --- 0.14557 0.15029 0.15479 0.16476 0.17535 Eigenvalues --- 0.21202 0.22168 0.27405 0.28763 0.29703 Eigenvalues --- 0.30036 0.30503 0.31038 0.32225 0.33458 Eigenvalues --- 0.34103 0.34933 0.37562 0.37858 0.39450 Eigenvalues --- 0.39776 0.39955 0.40319 0.40509 0.41095 Eigenvalues --- 0.42474 0.44007 0.46213 0.49293 0.72849 Eigenvalues --- 2.32336 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R9 D6 1 -0.47903 -0.36860 -0.29618 -0.26071 -0.22345 R18 D10 D57 D18 R11 1 -0.21186 -0.16644 -0.14335 0.13728 -0.13383 RFO step: Lambda0=1.754148277D-06 Lambda=-3.67650413D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01315484 RMS(Int)= 0.00009246 Iteration 2 RMS(Cart)= 0.00008667 RMS(Int)= 0.00004161 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02814 0.00002 0.00000 -0.00007 -0.00007 2.02807 R2 2.63740 0.00044 0.00000 -0.00026 -0.00023 2.63717 R3 2.58957 -0.00019 0.00000 -0.00055 -0.00054 2.58903 R4 2.02907 -0.00001 0.00000 0.00007 0.00007 2.02913 R5 2.58623 0.00009 0.00000 0.00042 0.00044 2.58667 R6 2.02713 0.00016 0.00000 0.00144 0.00148 2.02861 R7 2.02612 0.00006 0.00000 -0.00028 -0.00022 2.02591 R8 4.09328 -0.00009 0.00000 -0.00976 -0.00981 4.08347 R9 4.51319 -0.00003 0.00000 -0.01713 -0.01714 4.49605 R10 4.85921 -0.00002 0.00000 -0.01007 -0.01006 4.84916 R11 4.53925 -0.00006 0.00000 -0.00239 -0.00243 4.53682 R12 2.02421 0.00007 0.00000 -0.00049 -0.00044 2.02377 R13 2.02947 0.00001 0.00000 -0.00004 -0.00004 2.02943 R14 4.27312 0.00020 0.00000 0.00878 0.00872 4.28184 R15 4.59726 0.00021 0.00000 0.01411 0.01409 4.61135 R16 6.61928 0.00050 0.00000 -0.03393 -0.03398 6.58530 R17 4.58295 0.00001 0.00000 -0.00342 -0.00342 4.57953 R18 5.12764 0.00029 0.00000 0.01382 0.01386 5.14149 R19 2.59958 -0.00062 0.00000 -0.00015 -0.00019 2.59939 R20 2.02841 -0.00011 0.00000 -0.00081 -0.00078 2.02764 R21 2.67446 -0.00082 0.00000 -0.00075 -0.00075 2.67371 R22 2.01957 0.00018 0.00000 0.00196 0.00200 2.02158 R23 2.63244 0.00057 0.00000 0.00265 0.00267 2.63511 R24 2.74164 -0.00042 0.00000 0.00040 0.00040 2.74203 R25 2.73209 0.00045 0.00000 0.00061 0.00067 2.73276 R26 2.03961 -0.00002 0.00000 0.00000 0.00000 2.03961 R27 2.04885 -0.00004 0.00000 -0.00002 -0.00002 2.04883 R28 2.04074 0.00030 0.00000 -0.00028 -0.00028 2.04046 R29 2.04018 0.00001 0.00000 0.00017 0.00017 2.04036 R30 2.03058 0.00035 0.00000 0.00262 0.00267 2.03325 R31 2.04133 -0.00023 0.00000 -0.00030 -0.00030 2.04103 A1 2.06893 0.00004 0.00000 0.00070 0.00068 2.06961 A2 2.08052 0.00002 0.00000 0.00057 0.00056 2.08108 A3 2.10514 -0.00006 0.00000 -0.00091 -0.00089 2.10425 A4 2.06296 0.00004 0.00000 -0.00036 -0.00038 2.06258 A5 2.12141 0.00000 0.00000 0.00131 0.00133 2.12274 A6 2.07459 -0.00004 0.00000 -0.00048 -0.00049 2.07410 A7 2.09158 0.00010 0.00000 0.00095 0.00091 2.09249 A8 2.09905 0.00008 0.00000 -0.00078 -0.00073 2.09832 A9 1.79311 -0.00011 0.00000 -0.00022 -0.00027 1.79284 A10 2.24639 -0.00012 0.00000 0.00332 0.00321 2.24960 A11 2.01015 -0.00014 0.00000 -0.00110 -0.00111 2.00904 A12 1.55577 -0.00005 0.00000 -0.00873 -0.00869 1.54708 A13 1.24479 0.00001 0.00000 0.00798 0.00799 1.25277 A14 2.10902 -0.00006 0.00000 -0.00081 -0.00082 2.10820 A15 2.09644 0.00010 0.00000 -0.00047 -0.00048 2.09596 A16 1.77201 -0.00013 0.00000 0.00179 0.00172 1.77373 A17 2.22096 -0.00012 0.00000 -0.00045 -0.00059 2.22036 A18 1.01205 -0.00014 0.00000 0.00352 0.00370 1.01574 A19 2.00408 0.00002 0.00000 0.00141 0.00144 2.00552 A20 1.22379 -0.00011 0.00000 -0.01109 -0.01104 1.21275 A21 2.19765 -0.00001 0.00000 0.01033 0.01030 2.20795 A22 1.57715 0.00004 0.00000 0.01009 0.01015 1.58730 A23 1.82209 0.00000 0.00000 -0.01321 -0.01330 1.80879 A24 0.85902 0.00008 0.00000 0.00772 0.00771 0.86673 A25 1.29288 0.00010 0.00000 0.00643 0.00644 1.29931 A26 1.95511 0.00025 0.00000 0.00065 0.00059 1.95570 A27 1.68018 0.00017 0.00000 0.00504 0.00506 1.68524 A28 0.74231 0.00001 0.00000 0.00113 0.00115 0.74346 A29 2.37335 0.00030 0.00000 0.00352 0.00336 2.37671 A30 1.39111 -0.00001 0.00000 -0.01109 -0.01107 1.38004 A31 1.38905 0.00029 0.00000 0.00889 0.00893 1.39798 A32 1.78639 0.00021 0.00000 -0.00721 -0.00722 1.77918 A33 1.23302 0.00004 0.00000 0.00143 0.00146 1.23448 A34 2.11756 0.00025 0.00000 0.00772 0.00770 2.12526 A35 2.06343 -0.00009 0.00000 -0.00068 -0.00066 2.06278 A36 2.07950 -0.00047 0.00000 -0.00006 -0.00006 2.07944 A37 2.01059 0.00035 0.00000 -0.00011 -0.00012 2.01048 A38 1.84586 -0.00003 0.00000 0.00049 0.00045 1.84631 A39 1.82084 -0.00005 0.00000 -0.00269 -0.00267 1.81816 A40 0.71040 -0.00001 0.00000 -0.00109 -0.00109 0.70931 A41 1.65049 -0.00007 0.00000 0.00723 0.00722 1.65771 A42 1.23044 -0.00002 0.00000 -0.00341 -0.00336 1.22708 A43 2.25056 -0.00005 0.00000 -0.00500 -0.00502 2.24554 A44 2.24149 -0.00006 0.00000 -0.00122 -0.00134 2.24015 A45 1.32702 -0.00001 0.00000 0.00930 0.00930 1.33632 A46 1.54835 -0.00005 0.00000 -0.00555 -0.00550 1.54285 A47 2.07755 -0.00006 0.00000 -0.00023 -0.00021 2.07734 A48 2.13933 0.00015 0.00000 -0.00153 -0.00154 2.13779 A49 1.93339 -0.00005 0.00000 0.00176 0.00177 1.93517 A50 1.98208 -0.00232 0.00000 -0.00051 -0.00051 1.98156 A51 2.11504 -0.00002 0.00000 -0.00179 -0.00183 2.11320 A52 1.85530 0.00019 0.00000 0.00011 0.00011 1.85541 A53 1.93147 0.00017 0.00000 -0.00003 -0.00003 1.93145 A54 1.93007 -0.00072 0.00000 -0.00080 -0.00080 1.92927 A55 1.90995 0.00007 0.00000 -0.00006 -0.00006 1.90989 A56 1.92499 0.00013 0.00000 0.00025 0.00025 1.92523 A57 1.91146 0.00016 0.00000 0.00052 0.00052 1.91199 A58 1.92318 -0.00005 0.00000 -0.00011 -0.00012 1.92306 A59 1.93794 -0.00005 0.00000 0.00020 0.00020 1.93814 A60 1.84116 0.00031 0.00000 0.00083 0.00084 1.84199 A61 1.92451 0.00007 0.00000 -0.00213 -0.00211 1.92240 A62 1.90696 -0.00004 0.00000 0.00059 0.00059 1.90756 A63 1.92836 -0.00024 0.00000 0.00077 0.00075 1.92910 A64 1.25458 0.00008 0.00000 -0.00042 -0.00042 1.25416 D1 -0.04930 -0.00006 0.00000 0.00038 0.00038 -0.04892 D2 2.85483 -0.00006 0.00000 0.00257 0.00255 2.85738 D3 -2.93423 -0.00006 0.00000 -0.00129 -0.00125 -2.93548 D4 -0.03010 -0.00006 0.00000 0.00090 0.00091 -0.02919 D5 0.06075 -0.00004 0.00000 0.00164 0.00160 0.06235 D6 2.75706 0.00005 0.00000 -0.00103 -0.00103 2.75603 D7 -1.84144 0.00000 0.00000 0.00283 0.00281 -1.83863 D8 -1.96286 0.00005 0.00000 0.01147 0.01151 -1.95134 D9 2.94399 -0.00003 0.00000 0.00334 0.00326 2.94725 D10 -0.64288 0.00005 0.00000 0.00067 0.00063 -0.64225 D11 1.04181 0.00001 0.00000 0.00453 0.00447 1.04627 D12 0.92039 0.00006 0.00000 0.01317 0.01317 0.93356 D13 0.58779 -0.00015 0.00000 -0.00032 -0.00030 0.58749 D14 -2.97737 0.00004 0.00000 0.00038 0.00041 -2.97696 D15 -1.01180 0.00007 0.00000 0.00578 0.00583 -1.00597 D16 -0.93940 0.00011 0.00000 0.01580 0.01580 -0.92360 D17 -1.43023 -0.00011 0.00000 -0.01468 -0.01464 -1.44487 D18 -2.79281 -0.00014 0.00000 0.00189 0.00190 -2.79091 D19 -0.07478 0.00005 0.00000 0.00259 0.00261 -0.07217 D20 1.89080 0.00008 0.00000 0.00800 0.00802 1.89882 D21 1.96319 0.00012 0.00000 0.01801 0.01800 1.98118 D22 1.47236 -0.00010 0.00000 -0.01246 -0.01245 1.45992 D23 -0.83731 -0.00008 0.00000 -0.01910 -0.01907 -0.85637 D24 1.34358 -0.00042 0.00000 -0.01602 -0.01599 1.32759 D25 0.93176 0.00000 0.00000 -0.01923 -0.01924 0.91251 D26 -1.34591 -0.00013 0.00000 -0.01612 -0.01610 -1.36201 D27 1.40414 0.00012 0.00000 0.00200 0.00199 1.40613 D28 -0.87353 -0.00001 0.00000 0.00511 0.00514 -0.86839 D29 -2.33179 -0.00017 0.00000 -0.02875 -0.02871 -2.36050 D30 2.08258 -0.00002 0.00000 -0.02523 -0.02536 2.05721 D31 -0.29371 -0.00005 0.00000 -0.02186 -0.02181 -0.31553 D32 1.36345 0.00004 0.00000 -0.00466 -0.00469 1.35877 D33 1.21062 0.00002 0.00000 -0.00523 -0.00527 1.20535 D34 -0.06078 -0.00002 0.00000 0.02015 0.02014 -0.04064 D35 -0.48017 -0.00001 0.00000 0.01663 0.01666 -0.46351 D36 -0.04652 -0.00006 0.00000 0.02873 0.02868 -0.01784 D37 -1.70545 0.00004 0.00000 0.01646 0.01646 -1.68898 D38 2.01685 -0.00002 0.00000 0.01588 0.01585 2.03270 D39 -0.14637 0.00003 0.00000 0.03110 0.03114 -0.11522 D40 -0.56576 0.00004 0.00000 0.02758 0.02767 -0.53809 D41 -0.13211 -0.00001 0.00000 0.03968 0.03969 -0.09242 D42 -1.79103 0.00009 0.00000 0.02741 0.02747 -1.76356 D43 1.93126 0.00004 0.00000 0.02683 0.02685 1.95812 D44 0.39115 0.00002 0.00000 0.01676 0.01671 0.40787 D45 -0.02824 0.00003 0.00000 0.01323 0.01323 -0.01500 D46 0.40541 -0.00002 0.00000 0.02533 0.02525 0.43067 D47 -1.25351 0.00008 0.00000 0.01306 0.01303 -1.24048 D48 2.46879 0.00002 0.00000 0.01248 0.01242 2.48120 D49 1.69119 0.00016 0.00000 0.01475 0.01473 1.70592 D50 1.27180 0.00017 0.00000 0.01122 0.01126 1.28305 D51 1.70544 0.00012 0.00000 0.02333 0.02327 1.72872 D52 0.04652 0.00022 0.00000 0.01106 0.01105 0.05758 D53 -2.51437 0.00016 0.00000 0.01047 0.01044 -2.50393 D54 -2.00023 -0.00013 0.00000 0.01307 0.01307 -1.98716 D55 -2.41962 -0.00013 0.00000 0.00954 0.00959 -2.41003 D56 -1.98597 -0.00017 0.00000 0.02164 0.02161 -1.96436 D57 2.63829 -0.00007 0.00000 0.00937 0.00939 2.64768 D58 0.07740 -0.00013 0.00000 0.00879 0.00878 0.08618 D59 2.81610 0.00056 0.00000 -0.00206 -0.00206 2.81404 D60 2.50653 0.00040 0.00000 -0.00746 -0.00742 2.49911 D61 2.65511 0.00070 0.00000 0.00514 0.00515 2.66026 D62 -1.38063 0.00078 0.00000 0.00226 0.00221 -1.37842 D63 1.22714 0.00037 0.00000 0.00045 0.00043 1.22757 D64 1.08242 0.00001 0.00000 -0.02251 -0.02249 1.05993 D65 1.25539 0.00004 0.00000 -0.01543 -0.01546 1.23993 D66 1.37235 -0.00002 0.00000 -0.02743 -0.02742 1.34494 D67 -1.00715 0.00000 0.00000 -0.01980 -0.01974 -1.02689 D68 2.67314 -0.00004 0.00000 -0.01986 -0.01982 2.65332 D69 3.11269 -0.00013 0.00000 -0.00328 -0.00328 3.10941 D70 -1.09818 0.00016 0.00000 -0.00331 -0.00331 -1.10149 D71 1.02310 -0.00001 0.00000 -0.00321 -0.00321 1.01990 D72 -1.49033 -0.00013 0.00000 0.01615 0.01617 -1.47416 D73 0.64715 -0.00012 0.00000 0.01351 0.01355 0.66070 D74 2.73658 -0.00024 0.00000 0.01504 0.01506 2.75164 D75 -1.04035 0.00008 0.00000 -0.01292 -0.01290 -1.05325 D76 1.09635 0.00003 0.00000 -0.01439 -0.01437 1.08199 D77 -3.07697 -0.00013 0.00000 -0.01454 -0.01452 -3.09149 Item Value Threshold Converged? Maximum Force 0.002315 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.059820 0.001800 NO RMS Displacement 0.013157 0.001200 NO Predicted change in Energy=-1.774550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227875 1.466209 0.022277 2 1 0 -2.228526 1.497588 -0.364364 3 6 0 -0.430528 0.360949 -0.277951 4 1 0 -0.865727 -0.438454 -0.847639 5 6 0 -0.670360 2.610231 0.529663 6 1 0 -1.254329 3.509009 0.589362 7 1 0 0.146448 2.551617 1.221551 8 6 0 0.927750 0.389224 -0.110871 9 1 0 1.370614 0.952901 0.684765 10 1 0 1.533478 -0.413247 -0.488305 11 6 0 0.718261 3.191040 -1.020752 12 6 0 1.512733 2.142236 -1.421910 13 1 0 1.129852 3.904580 -0.333193 14 1 0 2.490020 2.040068 -0.998962 15 8 0 -0.247147 3.706432 -1.917530 16 8 0 1.475528 1.627228 -2.717227 17 6 0 0.310265 4.591924 -2.922847 18 1 0 -0.512215 4.887003 -3.556389 19 1 0 0.742814 5.471870 -2.460165 20 1 0 1.064569 4.080448 -3.501904 21 6 0 0.251312 1.096280 -3.274569 22 1 0 0.123134 0.066008 -2.978116 23 1 0 -0.598618 1.679256 -2.965652 24 1 0 0.375689 1.146441 -4.346276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073209 0.000000 3 C 1.395529 2.128900 0.000000 4 H 2.125005 2.416409 1.073772 0.000000 5 C 1.370055 2.113088 2.401881 3.351060 0.000000 6 H 2.120216 2.429911 3.367665 4.218820 1.073492 7 H 2.122530 3.044110 2.716696 3.774462 1.072063 8 C 2.413368 3.354819 1.368808 2.108183 2.810180 9 H 2.730297 3.788293 2.126345 3.047187 2.633700 10 H 3.379071 4.221294 2.121543 2.426095 3.877445 11 C 2.801856 3.461529 3.143388 3.963863 2.160878 12 C 3.170745 3.940939 2.873654 3.556236 2.965393 13 H 3.410409 4.131984 3.872359 4.807175 2.379207 14 H 3.898075 4.791834 3.445127 4.174566 3.556653 15 O 3.121422 3.349206 3.730161 4.325203 2.714686 16 O 3.852167 4.390078 3.344634 3.639213 4.014153 17 C 4.561767 4.750390 5.044343 5.567238 4.099824 18 H 5.002084 4.962145 5.589275 5.985214 4.680227 19 H 5.107979 5.386666 5.679816 6.334001 4.373227 20 H 4.950696 5.230660 5.144303 5.584947 4.628720 21 C 3.632360 3.844469 3.159958 3.081099 4.196870 22 H 3.576051 3.796239 2.772079 2.402345 4.405362 23 H 3.060894 3.075111 2.998321 3.006996 3.617885 24 H 4.664539 4.770835 4.221167 4.036517 5.197277 6 7 8 9 10 6 H 0.000000 7 H 1.810646 0.000000 8 C 3.871027 2.657390 0.000000 9 H 3.665122 2.083894 1.070932 0.000000 10 H 4.931260 3.692949 1.073928 1.808031 0.000000 11 C 2.566063 2.400781 2.953294 2.888532 3.733492 12 C 3.683737 3.003700 2.265851 2.423385 2.720761 13 H 2.586871 2.283598 3.528173 3.131552 4.339425 14 H 4.324431 3.268744 2.440221 2.295634 2.682257 15 O 2.708855 3.367839 3.955789 4.119590 4.710102 16 O 4.682600 4.258511 2.936972 3.469765 3.022414 17 C 3.994529 4.622306 5.094230 5.232751 5.698682 18 H 4.431348 5.358785 5.845948 6.083551 6.456829 19 H 4.140171 4.736936 5.602382 5.541282 6.256835 20 H 4.737328 5.048890 5.014276 5.234826 5.430925 21 C 4.797727 4.726954 3.311568 4.117004 3.418463 22 H 5.145732 4.880163 2.995492 3.969821 2.901364 23 H 4.051676 4.341521 3.484790 4.210821 3.880934 24 H 5.709572 5.746979 4.337835 5.132125 4.319380 11 12 13 14 15 11 C 0.000000 12 C 1.375538 0.000000 13 H 1.072979 2.106599 0.000000 14 H 2.112899 1.069772 2.402022 0.000000 15 O 1.414868 2.406144 2.108438 3.333559 0.000000 16 O 2.428372 1.394440 3.315033 2.037662 2.816063 17 C 2.397269 3.114436 2.801869 3.868414 1.451022 18 H 3.289349 4.023700 3.748404 4.864040 2.037123 19 H 2.697165 3.571725 2.670245 4.118872 2.095531 20 H 2.658400 2.878175 3.174259 3.529841 2.090628 21 C 3.112195 2.473369 4.160538 3.328804 2.983775 22 H 3.735140 2.943379 4.769039 3.662801 3.809808 23 H 2.793260 2.656181 3.856102 3.679367 2.309012 24 H 3.918783 3.291868 4.927569 4.058753 3.583335 16 17 18 19 20 16 O 0.000000 17 C 3.192105 0.000000 18 H 3.909149 1.079315 0.000000 19 H 3.922273 1.084195 1.766034 0.000000 20 H 2.608236 1.079763 1.771933 1.767711 0.000000 21 C 1.446112 3.513789 3.877110 4.477792 3.101343 22 H 2.081931 4.530119 4.896943 5.465859 4.156486 23 H 2.089618 3.051480 3.262832 4.054489 2.969760 24 H 2.023513 3.728509 3.924805 4.733026 3.129843 21 22 23 24 21 C 0.000000 22 H 1.079709 0.000000 23 H 1.075952 1.767385 0.000000 24 H 1.080066 1.761528 1.771804 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.690061 1.039072 0.898242 2 1 0 1.562610 1.247366 1.943301 3 6 0 2.159125 -0.219902 0.520799 4 1 0 2.418338 -0.917433 1.294909 5 6 0 1.121319 1.876262 -0.025173 6 1 0 0.605225 2.759653 0.299869 7 1 0 1.503318 1.914900 -1.026124 8 6 0 2.039396 -0.674693 -0.764683 9 1 0 2.101482 0.000957 -1.593258 10 1 0 2.268055 -1.697886 -0.997305 11 6 0 -0.561504 0.724098 -0.739330 12 6 0 -0.200853 -0.557894 -1.083618 13 1 0 -0.675532 1.446660 -1.524305 14 1 0 0.005785 -0.781209 -2.109211 15 8 0 -1.387848 0.927374 0.391017 16 8 0 -0.698933 -1.679450 -0.421431 17 6 0 -2.792133 0.664983 0.136855 18 1 0 -3.304231 0.822144 1.073859 19 1 0 -3.181257 1.351734 -0.606405 20 1 0 -2.932580 -0.350839 -0.201182 21 6 0 -0.501552 -1.855831 1.000247 22 1 0 0.461148 -2.306526 1.189601 23 1 0 -0.580173 -0.917386 1.520644 24 1 0 -1.281088 -2.532099 1.318882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7212305 1.1755308 0.9030050 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.0008187375 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083796690 A.U. after 12 cycles Convg = 0.2364D-08 -V/T = 2.0025 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 -0.000425471 0.000068481 -0.000134657 2 1 0.000066521 0.000038727 -0.000137087 3 6 0.000079023 -0.000039936 -0.000119106 4 1 0.000005393 0.000005620 -0.000035724 5 6 -0.000084398 0.000263333 0.000177827 6 1 0.000246422 -0.000360861 0.000021093 7 1 0.000206374 0.000002553 0.000017076 8 6 -0.000122780 -0.000704012 0.000466081 9 1 0.000176101 0.000106898 0.000055348 10 1 0.000140494 -0.000182972 0.000172265 11 6 -0.000565221 -0.000136674 0.000477134 12 6 0.000220620 0.001343561 -0.000790753 13 1 0.000227024 0.000287686 -0.000076878 14 1 -0.000486256 0.000177535 -0.000252483 15 8 -0.000196988 0.000146203 0.000446764 16 8 0.000226996 -0.000344374 0.000187407 17 6 0.000266629 -0.000471759 0.000073682 18 1 0.000037710 -0.000018212 -0.000020668 19 1 0.000042572 -0.000048417 -0.000028338 20 1 0.000164763 -0.000463501 0.000017054 21 6 -0.000330604 0.000293345 0.000190611 22 1 0.000124428 -0.000035384 -0.000191801 23 1 0.000229333 -0.000080946 -0.000686725 24 1 -0.000248688 0.000153108 0.000171878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343561 RMS 0.000309833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002142342 RMS 0.000259503 Search for a saddle point. Step number 77 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04502 0.00084 0.00221 0.00374 0.00607 Eigenvalues --- 0.00679 0.01286 0.01381 0.01694 0.01742 Eigenvalues --- 0.01944 0.02103 0.02345 0.02499 0.02816 Eigenvalues --- 0.03302 0.03694 0.04220 0.04728 0.05246 Eigenvalues --- 0.06425 0.06783 0.06903 0.07706 0.08220 Eigenvalues --- 0.08841 0.09592 0.09712 0.10508 0.10707 Eigenvalues --- 0.11203 0.12200 0.12549 0.13358 0.14083 Eigenvalues --- 0.14564 0.15033 0.15470 0.16455 0.17537 Eigenvalues --- 0.21171 0.22166 0.27473 0.28750 0.29729 Eigenvalues --- 0.30040 0.30490 0.31043 0.32176 0.33463 Eigenvalues --- 0.34081 0.34942 0.37563 0.37860 0.39451 Eigenvalues --- 0.39776 0.39954 0.40317 0.40511 0.41096 Eigenvalues --- 0.42407 0.43996 0.46223 0.49216 0.72271 Eigenvalues --- 2.31801 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R9 R18 1 -0.47145 -0.35489 -0.30640 -0.24951 -0.22962 D6 D10 D57 D18 D63 1 -0.22146 -0.16526 -0.14290 0.13746 -0.13356 RFO step: Lambda0=4.040063088D-07 Lambda=-2.93542352D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00505893 RMS(Int)= 0.00002921 Iteration 2 RMS(Cart)= 0.00003396 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02807 -0.00001 0.00000 -0.00004 -0.00004 2.02803 R2 2.63717 0.00027 0.00000 -0.00019 -0.00018 2.63698 R3 2.58903 0.00031 0.00000 0.00100 0.00100 2.59003 R4 2.02913 0.00001 0.00000 0.00008 0.00008 2.02922 R5 2.58667 0.00007 0.00000 -0.00049 -0.00049 2.58618 R6 2.02861 -0.00033 0.00000 -0.00142 -0.00142 2.02719 R7 2.02591 0.00016 0.00000 0.00025 0.00025 2.02615 R8 4.08347 -0.00012 0.00000 -0.00914 -0.00914 4.07433 R9 4.49605 0.00001 0.00000 -0.00615 -0.00615 4.48990 R10 4.84916 -0.00006 0.00000 -0.01308 -0.01308 4.83608 R11 4.53682 -0.00003 0.00000 -0.00440 -0.00440 4.53242 R12 2.02377 0.00016 0.00000 0.00019 0.00019 2.02396 R13 2.02943 0.00003 0.00000 0.00021 0.00021 2.02964 R14 4.28184 0.00016 0.00000 0.00838 0.00838 4.29022 R15 4.61135 0.00006 0.00000 0.00826 0.00826 4.61961 R16 6.58530 0.00037 0.00000 -0.01869 -0.01869 6.56661 R17 4.57953 0.00008 0.00000 0.00011 0.00011 4.57964 R18 5.14149 0.00023 0.00000 0.01215 0.01215 5.15364 R19 2.59939 -0.00055 0.00000 0.00040 0.00039 2.59978 R20 2.02764 0.00025 0.00000 0.00093 0.00093 2.02856 R21 2.67371 -0.00084 0.00000 0.00015 0.00015 2.67386 R22 2.02158 -0.00050 0.00000 -0.00192 -0.00192 2.01965 R23 2.63511 0.00002 0.00000 -0.00161 -0.00161 2.63350 R24 2.74203 -0.00044 0.00000 0.00010 0.00010 2.74213 R25 2.73276 0.00008 0.00000 -0.00059 -0.00059 2.73217 R26 2.03961 -0.00002 0.00000 0.00001 0.00001 2.03962 R27 2.04883 -0.00003 0.00000 -0.00002 -0.00002 2.04881 R28 2.04046 0.00033 0.00000 0.00000 0.00000 2.04046 R29 2.04036 -0.00003 0.00000 -0.00004 -0.00004 2.04032 R30 2.03325 -0.00046 0.00000 -0.00244 -0.00243 2.03083 R31 2.04103 -0.00019 0.00000 0.00000 0.00000 2.04103 A1 2.06961 -0.00002 0.00000 0.00002 0.00002 2.06963 A2 2.08108 0.00000 0.00000 -0.00005 -0.00005 2.08102 A3 2.10425 0.00001 0.00000 -0.00012 -0.00012 2.10413 A4 2.06258 0.00002 0.00000 0.00029 0.00029 2.06287 A5 2.12274 0.00000 0.00000 0.00049 0.00049 2.12323 A6 2.07410 -0.00002 0.00000 -0.00030 -0.00030 2.07380 A7 2.09249 0.00003 0.00000 -0.00043 -0.00043 2.09206 A8 2.09832 0.00010 0.00000 -0.00094 -0.00095 2.09737 A9 1.79284 -0.00021 0.00000 0.00222 0.00222 1.79506 A10 2.24960 -0.00013 0.00000 0.00293 0.00293 2.25253 A11 2.00904 -0.00010 0.00000 0.00057 0.00056 2.00960 A12 1.54708 0.00004 0.00000 -0.00159 -0.00159 1.54549 A13 1.25277 -0.00002 0.00000 0.00078 0.00078 1.25355 A14 2.10820 0.00005 0.00000 0.00184 0.00183 2.11003 A15 2.09596 0.00012 0.00000 0.00072 0.00072 2.09669 A16 1.77373 -0.00011 0.00000 -0.00196 -0.00196 1.77177 A17 2.22036 -0.00023 0.00000 -0.00317 -0.00316 2.21720 A18 1.01574 -0.00004 0.00000 -0.00348 -0.00347 1.01227 A19 2.00552 -0.00011 0.00000 -0.00125 -0.00125 2.00427 A20 1.21275 0.00001 0.00000 -0.00302 -0.00302 1.20973 A21 2.20795 -0.00004 0.00000 -0.00333 -0.00333 2.20462 A22 1.58730 0.00005 0.00000 0.00229 0.00229 1.58959 A23 1.80879 0.00005 0.00000 0.00404 0.00403 1.81282 A24 0.86673 -0.00004 0.00000 0.00091 0.00091 0.86764 A25 1.29931 -0.00017 0.00000 -0.00020 -0.00021 1.29911 A26 1.95570 0.00029 0.00000 0.00109 0.00109 1.95678 A27 1.68524 0.00020 0.00000 -0.00053 -0.00053 1.68472 A28 0.74346 -0.00005 0.00000 0.00153 0.00153 0.74498 A29 2.37671 0.00021 0.00000 0.00198 0.00198 2.37869 A30 1.38004 -0.00002 0.00000 0.00132 0.00132 1.38136 A31 1.39798 0.00042 0.00000 -0.00233 -0.00233 1.39565 A32 1.77918 0.00028 0.00000 0.00143 0.00142 1.78060 A33 1.23448 -0.00001 0.00000 -0.00004 -0.00004 1.23444 A34 2.12526 0.00031 0.00000 -0.00043 -0.00043 2.12483 A35 2.06278 0.00007 0.00000 -0.00035 -0.00035 2.06243 A36 2.07944 -0.00069 0.00000 0.00083 0.00083 2.08027 A37 2.01048 0.00042 0.00000 -0.00143 -0.00143 2.00905 A38 1.84631 -0.00003 0.00000 -0.00096 -0.00096 1.84535 A39 1.81816 0.00002 0.00000 -0.00102 -0.00101 1.81715 A40 0.70931 -0.00002 0.00000 -0.00155 -0.00156 0.70776 A41 1.65771 -0.00005 0.00000 -0.00079 -0.00079 1.65693 A42 1.22708 0.00003 0.00000 0.00074 0.00074 1.22782 A43 2.24554 0.00004 0.00000 -0.00112 -0.00112 2.24442 A44 2.24015 -0.00004 0.00000 -0.00211 -0.00211 2.23804 A45 1.33632 0.00001 0.00000 0.00050 0.00050 1.33682 A46 1.54285 0.00007 0.00000 0.00045 0.00045 1.54330 A47 2.07734 -0.00004 0.00000 -0.00022 -0.00021 2.07713 A48 2.13779 0.00001 0.00000 0.00090 0.00089 2.13868 A49 1.93517 0.00000 0.00000 0.00000 0.00000 1.93516 A50 1.98156 -0.00214 0.00000 0.00034 0.00034 1.98191 A51 2.11320 0.00005 0.00000 -0.00032 -0.00035 2.11286 A52 1.85541 0.00015 0.00000 -0.00021 -0.00021 1.85520 A53 1.93145 0.00015 0.00000 -0.00027 -0.00027 1.93118 A54 1.92927 -0.00062 0.00000 0.00028 0.00028 1.92954 A55 1.90989 0.00008 0.00000 0.00005 0.00005 1.90993 A56 1.92523 0.00012 0.00000 -0.00016 -0.00016 1.92508 A57 1.91199 0.00014 0.00000 0.00029 0.00029 1.91227 A58 1.92306 -0.00005 0.00000 -0.00104 -0.00105 1.92201 A59 1.93814 0.00005 0.00000 0.00024 0.00025 1.93838 A60 1.84199 0.00014 0.00000 0.00095 0.00096 1.84295 A61 1.92240 0.00018 0.00000 0.00106 0.00106 1.92347 A62 1.90756 -0.00003 0.00000 0.00001 0.00001 1.90756 A63 1.92910 -0.00030 0.00000 -0.00126 -0.00127 1.92784 A64 1.25416 0.00001 0.00000 0.00991 0.00991 1.26407 D1 -0.04892 -0.00005 0.00000 -0.00226 -0.00226 -0.05118 D2 2.85738 -0.00007 0.00000 0.00006 0.00006 2.85744 D3 -2.93548 -0.00002 0.00000 -0.00158 -0.00159 -2.93707 D4 -0.02919 -0.00004 0.00000 0.00074 0.00074 -0.02845 D5 0.06235 0.00003 0.00000 0.00003 0.00003 0.06238 D6 2.75603 0.00008 0.00000 -0.00189 -0.00189 2.75414 D7 -1.83863 -0.00001 0.00000 0.00160 0.00160 -1.83704 D8 -1.95134 0.00005 0.00000 0.00016 0.00016 -1.95118 D9 2.94725 -0.00001 0.00000 -0.00064 -0.00063 2.94662 D10 -0.64225 0.00005 0.00000 -0.00255 -0.00255 -0.64480 D11 1.04627 -0.00005 0.00000 0.00093 0.00093 1.04721 D12 0.93356 0.00002 0.00000 -0.00050 -0.00051 0.93306 D13 0.58749 -0.00009 0.00000 -0.00383 -0.00384 0.58365 D14 -2.97696 0.00002 0.00000 -0.00054 -0.00054 -2.97750 D15 -1.00597 0.00004 0.00000 0.00165 0.00165 -1.00432 D16 -0.92360 -0.00001 0.00000 0.00072 0.00072 -0.92288 D17 -1.44487 -0.00002 0.00000 0.00224 0.00224 -1.44264 D18 -2.79091 -0.00011 0.00000 -0.00142 -0.00142 -2.79233 D19 -0.07217 0.00001 0.00000 0.00188 0.00188 -0.07030 D20 1.89882 0.00003 0.00000 0.00406 0.00406 1.90288 D21 1.98118 -0.00002 0.00000 0.00313 0.00314 1.98432 D22 1.45992 -0.00003 0.00000 0.00465 0.00465 1.46457 D23 -0.85637 0.00002 0.00000 0.00189 0.00189 -0.85448 D24 1.32759 -0.00055 0.00000 0.00302 0.00302 1.33061 D25 0.91251 0.00005 0.00000 0.00101 0.00101 0.91352 D26 -1.36201 0.00004 0.00000 0.00109 0.00109 -1.36092 D27 1.40613 0.00012 0.00000 -0.00125 -0.00124 1.40489 D28 -0.86839 0.00011 0.00000 -0.00117 -0.00116 -0.86955 D29 -2.36050 -0.00008 0.00000 -0.00499 -0.00499 -2.36549 D30 2.05721 -0.00013 0.00000 -0.00679 -0.00679 2.05042 D31 -0.31553 0.00004 0.00000 -0.00630 -0.00630 -0.32183 D32 1.35877 0.00004 0.00000 -0.00606 -0.00605 1.35271 D33 1.20535 0.00003 0.00000 -0.00508 -0.00508 1.20027 D34 -0.04064 0.00000 0.00000 -0.00193 -0.00193 -0.04257 D35 -0.46351 -0.00002 0.00000 -0.00179 -0.00179 -0.46530 D36 -0.01784 -0.00007 0.00000 -0.00304 -0.00303 -0.02087 D37 -1.68898 -0.00003 0.00000 -0.00222 -0.00222 -1.69121 D38 2.03270 0.00001 0.00000 -0.00356 -0.00356 2.02914 D39 -0.11522 0.00000 0.00000 -0.00374 -0.00374 -0.11896 D40 -0.53809 -0.00003 0.00000 -0.00360 -0.00360 -0.54169 D41 -0.09242 -0.00008 0.00000 -0.00484 -0.00484 -0.09726 D42 -1.76356 -0.00004 0.00000 -0.00403 -0.00403 -1.76760 D43 1.95812 0.00000 0.00000 -0.00537 -0.00537 1.95275 D44 0.40787 0.00008 0.00000 -0.00098 -0.00098 0.40689 D45 -0.01500 0.00006 0.00000 -0.00084 -0.00084 -0.01584 D46 0.43067 0.00001 0.00000 -0.00208 -0.00208 0.42859 D47 -1.24048 0.00005 0.00000 -0.00127 -0.00127 -1.24175 D48 2.48120 0.00009 0.00000 -0.00261 -0.00261 2.47860 D49 1.70592 0.00022 0.00000 -0.00034 -0.00035 1.70557 D50 1.28305 0.00020 0.00000 -0.00021 -0.00021 1.28285 D51 1.72872 0.00015 0.00000 -0.00145 -0.00145 1.72727 D52 0.05758 0.00019 0.00000 -0.00064 -0.00064 0.05694 D53 -2.50393 0.00023 0.00000 -0.00197 -0.00197 -2.50590 D54 -1.98716 -0.00003 0.00000 -0.00261 -0.00261 -1.98977 D55 -2.41003 -0.00005 0.00000 -0.00247 -0.00247 -2.41250 D56 -1.96436 -0.00010 0.00000 -0.00371 -0.00371 -1.96807 D57 2.64768 -0.00007 0.00000 -0.00290 -0.00290 2.64478 D58 0.08618 -0.00002 0.00000 -0.00424 -0.00424 0.08194 D59 2.81404 0.00053 0.00000 0.00766 0.00766 2.82170 D60 2.49911 0.00044 0.00000 0.00782 0.00782 2.50694 D61 2.66026 0.00072 0.00000 0.00609 0.00609 2.66635 D62 -1.37842 0.00071 0.00000 0.00900 0.00900 -1.36942 D63 1.22757 0.00037 0.00000 0.00711 0.00711 1.23468 D64 1.05993 0.00005 0.00000 0.00140 0.00140 1.06133 D65 1.23993 0.00007 0.00000 0.00119 0.00119 1.24112 D66 1.34494 0.00008 0.00000 0.00113 0.00114 1.34607 D67 -1.02689 0.00007 0.00000 0.00300 0.00301 -1.02388 D68 2.65332 0.00012 0.00000 0.00185 0.00186 2.65517 D69 3.10941 -0.00010 0.00000 -0.01247 -0.01247 3.09694 D70 -1.10149 0.00016 0.00000 -0.01268 -0.01268 -1.11417 D71 1.01990 0.00001 0.00000 -0.01231 -0.01231 1.00759 D72 -1.47416 -0.00021 0.00000 -0.01531 -0.01530 -1.48946 D73 0.66070 0.00002 0.00000 -0.01452 -0.01451 0.64619 D74 2.75164 -0.00023 0.00000 -0.01533 -0.01532 2.73632 D75 -1.05325 0.00003 0.00000 0.00378 0.00380 -1.04945 D76 1.08199 0.00013 0.00000 0.00335 0.00336 1.08535 D77 -3.09149 0.00001 0.00000 0.00324 0.00325 -3.08824 Item Value Threshold Converged? Maximum Force 0.002142 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.031601 0.001800 NO RMS Displacement 0.005061 0.001200 NO Predicted change in Energy=-1.453068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227279 1.465563 0.020003 2 1 0 -2.227369 1.497099 -0.368015 3 6 0 -0.430226 0.359569 -0.277843 4 1 0 -0.865497 -0.441369 -0.845397 5 6 0 -0.669317 2.610493 0.526280 6 1 0 -1.252606 3.508985 0.583387 7 1 0 0.145453 2.551415 1.220732 8 6 0 0.927613 0.386584 -0.109127 9 1 0 1.372108 0.952934 0.683829 10 1 0 1.533616 -0.416897 -0.484286 11 6 0 0.717623 3.191753 -1.018726 12 6 0 1.512567 2.143886 -1.422110 13 1 0 1.129805 3.904672 -0.330111 14 1 0 2.489501 2.042328 -1.000780 15 8 0 -0.247298 3.710493 -1.914221 16 8 0 1.473930 1.628757 -2.716420 17 6 0 0.312103 4.589905 -2.923834 18 1 0 -0.508524 4.877671 -3.563126 19 1 0 0.739839 5.474577 -2.465741 20 1 0 1.070346 4.076376 -3.495890 21 6 0 0.248700 1.099460 -3.272291 22 1 0 0.127964 0.065067 -2.987367 23 1 0 -0.600803 1.674357 -2.951749 24 1 0 0.364891 1.163164 -4.344200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073188 0.000000 3 C 1.395431 2.128809 0.000000 4 H 2.125133 2.416660 1.073815 0.000000 5 C 1.370586 2.113513 2.402174 3.351693 0.000000 6 H 2.119815 2.429611 3.367023 4.218598 1.072742 7 H 2.122550 3.044007 2.716858 3.774607 1.072195 8 C 2.413386 3.354725 1.368547 2.107805 2.810641 9 H 2.731349 3.789291 2.127276 3.047866 2.634339 10 H 3.379423 4.221599 2.121837 2.426261 3.878046 11 C 2.800238 3.459516 3.144477 3.966848 2.156041 12 C 3.169632 3.939107 2.875340 3.559681 2.962189 13 H 3.409938 4.131399 3.873524 4.809867 2.375951 14 H 3.897321 4.790253 3.446610 4.177189 3.554273 15 O 3.121105 3.348215 3.733617 4.331572 2.710009 16 O 3.848528 4.385425 3.344145 3.641300 4.009042 17 C 4.560416 4.748323 5.044608 5.569593 4.096895 18 H 4.999790 4.958974 5.586811 5.983783 4.678589 19 H 5.110839 5.387495 5.685003 6.340429 4.375030 20 H 4.945395 5.226011 5.140253 5.584140 4.620941 21 C 3.626533 3.837167 3.158338 3.083083 4.189883 22 H 3.583621 3.802540 2.782055 2.414845 4.411413 23 H 3.044236 3.058237 2.984550 2.997178 3.602462 24 H 4.655396 4.758295 4.220573 4.041040 5.185164 6 7 8 9 10 6 H 0.000000 7 H 1.810447 0.000000 8 C 3.870700 2.658344 0.000000 9 H 3.665052 2.085207 1.071031 0.000000 10 H 4.931075 3.693908 1.074041 1.807488 0.000000 11 C 2.559142 2.398455 2.956423 2.887794 3.738158 12 C 3.678545 3.003280 2.270287 2.423442 2.727190 13 H 2.582040 2.281528 3.530815 3.130422 4.343131 14 H 4.320189 3.269380 2.444591 2.296357 2.688544 15 O 2.699870 3.365360 3.960701 4.120252 4.717173 16 O 4.675252 4.256443 2.939291 3.468255 3.028314 17 C 3.989650 4.621758 5.096012 5.231291 5.701891 18 H 4.429507 5.359519 5.844866 6.080868 6.456162 19 H 4.138910 4.742179 5.610398 5.546604 6.266236 20 H 4.728482 5.042564 5.010499 5.226567 5.428985 21 C 4.788109 4.722932 3.312812 4.115143 3.423933 22 H 5.149449 4.887773 3.004509 3.976667 2.910938 23 H 4.035826 4.328478 3.474898 4.198840 3.875237 24 H 5.692125 5.739674 4.342300 5.132227 4.331448 11 12 13 14 15 11 C 0.000000 12 C 1.375746 0.000000 13 H 1.073470 2.106973 0.000000 14 H 2.112120 1.068753 2.401436 0.000000 15 O 1.414948 2.406981 2.107967 3.332750 0.000000 16 O 2.428398 1.393589 3.315521 2.036135 2.817761 17 C 2.397648 3.111157 2.804564 3.863851 1.451073 18 H 3.289335 4.017753 3.752763 4.857256 2.037015 19 H 2.702894 3.574882 2.679103 4.121621 2.095377 20 H 2.653924 2.868909 3.170989 3.518085 2.090869 21 C 3.110649 2.472116 4.159566 3.327154 2.984605 22 H 3.741578 2.947650 4.775694 3.665098 3.818586 23 H 2.788784 2.650771 3.852570 3.673100 2.312419 24 H 3.911313 3.289010 4.920759 4.057752 3.573298 16 17 18 19 20 16 O 0.000000 17 C 3.187673 0.000000 18 H 3.899035 1.079320 0.000000 19 H 3.923272 1.084182 1.766057 0.000000 20 H 2.600248 1.079765 1.771842 1.767882 0.000000 21 C 1.445800 3.508369 3.864305 4.475868 3.096309 22 H 2.080904 4.529029 4.888534 5.468938 4.151780 23 H 2.088534 3.055258 3.262440 4.058965 2.976327 24 H 2.023959 3.709822 3.894931 4.717783 3.115141 21 22 23 24 21 C 0.000000 22 H 1.079688 0.000000 23 H 1.074667 1.766970 0.000000 24 H 1.080068 1.761519 1.769972 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.687228 1.039197 0.898953 2 1 0 1.558407 1.245968 1.944124 3 6 0 2.160685 -0.217720 0.520499 4 1 0 2.423806 -0.914697 1.293849 5 6 0 1.115394 1.875376 -0.024256 6 1 0 0.596111 2.755671 0.301628 7 1 0 1.499578 1.917130 -1.024387 8 6 0 2.043689 -0.671987 -0.765143 9 1 0 2.100466 0.003464 -1.594390 10 1 0 2.276374 -1.694088 -0.999087 11 6 0 -0.561866 0.724743 -0.739347 12 6 0 -0.201210 -0.557438 -1.083752 13 1 0 -0.676222 1.447321 -1.524931 14 1 0 0.004221 -0.780514 -2.108579 15 8 0 -1.390057 0.929008 0.389570 16 8 0 -0.696203 -1.678941 -0.420953 17 6 0 -2.792720 0.656644 0.136649 18 1 0 -3.303865 0.803421 1.075860 19 1 0 -3.188926 1.345286 -0.601081 20 1 0 -2.925795 -0.358062 -0.207668 21 6 0 -0.498366 -1.852961 1.000636 22 1 0 0.459207 -2.314966 1.188600 23 1 0 -0.565000 -0.913230 1.517719 24 1 0 -1.285284 -2.518364 1.323972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7237223 1.1752630 0.9035765 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.1116609912 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083814721 A.U. after 11 cycles Convg = 0.5368D-08 -V/T = 2.0025 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 -0.000388163 0.000288331 -0.000082430 2 1 0.000041305 0.000042851 -0.000134398 3 6 -0.000018400 -0.000091322 0.000040153 4 1 0.000010876 0.000059390 -0.000097164 5 6 0.000115145 -0.000513557 0.000112420 6 1 -0.000060249 0.000093004 0.000135476 7 1 0.000130414 0.000032409 0.000001105 8 6 0.000437276 -0.000410966 0.000411451 9 1 -0.000057020 0.000035307 0.000109508 10 1 0.000012236 -0.000145628 0.000116804 11 6 -0.000483148 0.000228630 0.000738216 12 6 -0.000314682 0.001466320 -0.000666651 13 1 0.000284991 -0.000000951 -0.000334952 14 1 0.000170450 0.000001719 0.000147956 15 8 -0.000214234 -0.000172377 0.000191514 16 8 0.000345429 -0.000237054 -0.000178919 17 6 0.000242594 -0.000399816 0.000136650 18 1 0.000039984 0.000019659 -0.000014936 19 1 0.000077535 -0.000063712 -0.000037994 20 1 0.000111524 -0.000466287 0.000018518 21 6 0.000200560 -0.000171642 -0.000256585 22 1 0.000011911 -0.000064338 -0.000120247 23 1 -0.000529557 0.000392706 -0.000376961 24 1 -0.000166779 0.000077324 0.000141468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466320 RMS 0.000301830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002129182 RMS 0.000257227 Search for a saddle point. Step number 78 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04479 0.00098 0.00237 0.00355 0.00509 Eigenvalues --- 0.00716 0.01279 0.01378 0.01690 0.01739 Eigenvalues --- 0.01938 0.02104 0.02341 0.02488 0.02807 Eigenvalues --- 0.03291 0.03694 0.04194 0.04714 0.05252 Eigenvalues --- 0.06421 0.06809 0.06899 0.07700 0.08217 Eigenvalues --- 0.08837 0.09597 0.09714 0.10508 0.10707 Eigenvalues --- 0.11203 0.12200 0.12555 0.13346 0.14082 Eigenvalues --- 0.14572 0.15048 0.15492 0.16444 0.17543 Eigenvalues --- 0.21156 0.22163 0.27492 0.28832 0.29761 Eigenvalues --- 0.30053 0.30489 0.31051 0.32190 0.33461 Eigenvalues --- 0.34100 0.34954 0.37563 0.37864 0.39451 Eigenvalues --- 0.39776 0.39954 0.40316 0.40511 0.41095 Eigenvalues --- 0.42376 0.43997 0.46224 0.49181 0.72004 Eigenvalues --- 2.31577 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.45921 -0.33571 -0.31954 -0.25064 -0.23769 D6 D10 D57 D63 D18 1 -0.21876 -0.16263 -0.14163 -0.13960 0.13844 RFO step: Lambda0=4.147240905D-07 Lambda=-2.16886327D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00614998 RMS(Int)= 0.00002055 Iteration 2 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02803 0.00001 0.00000 0.00001 0.00001 2.02804 R2 2.63698 0.00022 0.00000 -0.00030 -0.00028 2.63670 R3 2.59003 0.00001 0.00000 0.00021 0.00022 2.59025 R4 2.02922 0.00000 0.00000 0.00009 0.00009 2.02930 R5 2.58618 0.00018 0.00000 0.00027 0.00028 2.58646 R6 2.02719 0.00010 0.00000 0.00077 0.00078 2.02796 R7 2.02615 0.00010 0.00000 0.00008 0.00008 2.02623 R8 4.07433 -0.00008 0.00000 -0.01134 -0.01135 4.06298 R9 4.48990 0.00003 0.00000 -0.00503 -0.00504 4.48486 R10 4.83608 0.00010 0.00000 -0.01585 -0.01586 4.82022 R11 4.53242 -0.00003 0.00000 -0.00540 -0.00540 4.52702 R12 2.02396 0.00005 0.00000 -0.00038 -0.00038 2.02357 R13 2.02964 0.00001 0.00000 -0.00014 -0.00013 2.02951 R14 4.29022 0.00003 0.00000 0.00954 0.00953 4.29975 R15 4.61961 0.00010 0.00000 0.00651 0.00651 4.62612 R16 6.56661 0.00054 0.00000 0.00681 0.00682 6.57342 R17 4.57964 0.00009 0.00000 0.00208 0.00208 4.58172 R18 5.15364 0.00013 0.00000 0.01793 0.01792 5.17157 R19 2.59978 -0.00064 0.00000 0.00059 0.00058 2.60036 R20 2.02856 -0.00008 0.00000 -0.00054 -0.00054 2.02803 R21 2.67386 -0.00076 0.00000 0.00031 0.00031 2.67418 R22 2.01965 0.00019 0.00000 0.00104 0.00105 2.02070 R23 2.63350 0.00040 0.00000 0.00011 0.00011 2.63361 R24 2.74213 -0.00044 0.00000 0.00010 0.00010 2.74223 R25 2.73217 0.00020 0.00000 0.00066 0.00066 2.73283 R26 2.03962 -0.00002 0.00000 0.00002 0.00002 2.03964 R27 2.04881 -0.00004 0.00000 -0.00005 -0.00005 2.04876 R28 2.04046 0.00029 0.00000 -0.00011 -0.00011 2.04035 R29 2.04032 0.00003 0.00000 0.00005 0.00005 2.04036 R30 2.03083 0.00032 0.00000 0.00142 0.00142 2.03225 R31 2.04103 -0.00015 0.00000 -0.00022 -0.00022 2.04081 A1 2.06963 0.00001 0.00000 0.00042 0.00043 2.07006 A2 2.08102 0.00003 0.00000 0.00046 0.00046 2.08149 A3 2.10413 -0.00005 0.00000 -0.00084 -0.00085 2.10328 A4 2.06287 -0.00002 0.00000 0.00007 0.00007 2.06294 A5 2.12323 0.00003 0.00000 0.00085 0.00084 2.12407 A6 2.07380 -0.00003 0.00000 -0.00056 -0.00056 2.07325 A7 2.09206 0.00006 0.00000 -0.00002 0.00000 2.09206 A8 2.09737 0.00015 0.00000 -0.00088 -0.00088 2.09649 A9 1.79506 -0.00016 0.00000 0.00359 0.00359 1.79864 A10 2.25253 -0.00018 0.00000 0.00314 0.00312 2.25565 A11 2.00960 -0.00017 0.00000 -0.00031 -0.00033 2.00928 A12 1.54549 0.00004 0.00000 -0.00004 -0.00005 1.54544 A13 1.25355 -0.00002 0.00000 -0.00079 -0.00078 1.25277 A14 2.11003 -0.00002 0.00000 0.00002 0.00000 2.11003 A15 2.09669 0.00004 0.00000 -0.00078 -0.00076 2.09592 A16 1.77177 -0.00013 0.00000 -0.00250 -0.00251 1.76926 A17 2.21720 -0.00010 0.00000 -0.00255 -0.00256 2.21464 A18 1.01227 -0.00015 0.00000 -0.00364 -0.00363 1.00864 A19 2.00427 0.00000 0.00000 0.00092 0.00092 2.00519 A20 1.20973 0.00001 0.00000 -0.00079 -0.00078 1.20895 A21 2.20462 0.00001 0.00000 -0.00796 -0.00796 2.19666 A22 1.58959 0.00003 0.00000 0.00330 0.00331 1.59289 A23 1.81282 0.00008 0.00000 0.00919 0.00919 1.82201 A24 0.86764 0.00001 0.00000 -0.00177 -0.00177 0.86587 A25 1.29911 0.00005 0.00000 -0.00200 -0.00200 1.29711 A26 1.95678 0.00029 0.00000 0.00194 0.00193 1.95871 A27 1.68472 0.00022 0.00000 -0.00097 -0.00096 1.68376 A28 0.74498 -0.00001 0.00000 0.00205 0.00205 0.74703 A29 2.37869 0.00030 0.00000 0.00332 0.00329 2.38198 A30 1.38136 0.00003 0.00000 0.00519 0.00519 1.38655 A31 1.39565 0.00042 0.00000 -0.00464 -0.00463 1.39102 A32 1.78060 0.00029 0.00000 0.00448 0.00447 1.78507 A33 1.23444 0.00002 0.00000 -0.00058 -0.00057 1.23387 A34 2.12483 0.00033 0.00000 -0.00160 -0.00160 2.12323 A35 2.06243 -0.00006 0.00000 -0.00227 -0.00226 2.06017 A36 2.08027 -0.00077 0.00000 0.00023 0.00023 2.08050 A37 2.00905 0.00061 0.00000 -0.00003 -0.00003 2.00901 A38 1.84535 -0.00005 0.00000 -0.00217 -0.00219 1.84316 A39 1.81715 0.00005 0.00000 0.00096 0.00097 1.81812 A40 0.70776 -0.00001 0.00000 -0.00192 -0.00192 0.70583 A41 1.65693 -0.00006 0.00000 -0.00431 -0.00432 1.65261 A42 1.22782 0.00000 0.00000 0.00112 0.00113 1.22894 A43 2.24442 0.00006 0.00000 0.00156 0.00156 2.24598 A44 2.23804 -0.00006 0.00000 -0.00407 -0.00409 2.23396 A45 1.33682 0.00000 0.00000 -0.00236 -0.00235 1.33447 A46 1.54330 0.00007 0.00000 0.00391 0.00391 1.54721 A47 2.07713 -0.00002 0.00000 -0.00010 -0.00010 2.07703 A48 2.13868 0.00001 0.00000 0.00093 0.00093 2.13961 A49 1.93516 0.00000 0.00000 0.00051 0.00050 1.93567 A50 1.98191 -0.00213 0.00000 -0.00027 -0.00027 1.98163 A51 2.11286 -0.00002 0.00000 -0.00036 -0.00037 2.11249 A52 1.85520 0.00018 0.00000 0.00009 0.00009 1.85529 A53 1.93118 0.00017 0.00000 -0.00006 -0.00006 1.93112 A54 1.92954 -0.00065 0.00000 -0.00011 -0.00011 1.92943 A55 1.90993 0.00006 0.00000 0.00001 0.00001 1.90995 A56 1.92508 0.00011 0.00000 -0.00029 -0.00029 1.92479 A57 1.91227 0.00014 0.00000 0.00034 0.00034 1.91262 A58 1.92201 0.00001 0.00000 -0.00032 -0.00032 1.92169 A59 1.93838 -0.00001 0.00000 0.00001 0.00001 1.93840 A60 1.84295 0.00014 0.00000 0.00060 0.00061 1.84356 A61 1.92347 0.00005 0.00000 -0.00041 -0.00041 1.92306 A62 1.90756 -0.00003 0.00000 0.00028 0.00028 1.90785 A63 1.92784 -0.00016 0.00000 -0.00013 -0.00013 1.92771 A64 1.26407 0.00004 0.00000 0.00319 0.00319 1.26726 D1 -0.05118 -0.00004 0.00000 -0.00363 -0.00363 -0.05481 D2 2.85744 -0.00010 0.00000 -0.00196 -0.00196 2.85548 D3 -2.93707 0.00001 0.00000 -0.00389 -0.00389 -2.94095 D4 -0.02845 -0.00004 0.00000 -0.00221 -0.00221 -0.03066 D5 0.06238 0.00000 0.00000 -0.00038 -0.00037 0.06200 D6 2.75414 0.00007 0.00000 -0.00350 -0.00349 2.75065 D7 -1.83704 0.00001 0.00000 0.00153 0.00153 -1.83550 D8 -1.95118 0.00006 0.00000 -0.00349 -0.00349 -1.95468 D9 2.94662 -0.00005 0.00000 -0.00013 -0.00013 2.94649 D10 -0.64480 0.00001 0.00000 -0.00325 -0.00325 -0.64805 D11 1.04721 -0.00005 0.00000 0.00178 0.00178 1.04898 D12 0.93306 0.00000 0.00000 -0.00324 -0.00325 0.92981 D13 0.58365 -0.00003 0.00000 -0.00253 -0.00253 0.58112 D14 -2.97750 0.00002 0.00000 -0.00187 -0.00188 -2.97938 D15 -1.00432 0.00002 0.00000 0.00296 0.00295 -1.00137 D16 -0.92288 0.00002 0.00000 -0.00006 -0.00005 -0.92294 D17 -1.44264 0.00001 0.00000 0.00861 0.00861 -1.43403 D18 -2.79233 -0.00008 0.00000 -0.00076 -0.00076 -2.79309 D19 -0.07030 -0.00003 0.00000 -0.00010 -0.00011 -0.07041 D20 1.90288 -0.00003 0.00000 0.00472 0.00472 1.90760 D21 1.98432 -0.00003 0.00000 0.00171 0.00172 1.98604 D22 1.46457 -0.00005 0.00000 0.01037 0.01038 1.47494 D23 -0.85448 -0.00003 0.00000 0.00723 0.00723 -0.84725 D24 1.33061 -0.00068 0.00000 0.00777 0.00776 1.33837 D25 0.91352 0.00002 0.00000 0.00577 0.00577 0.91929 D26 -1.36092 0.00001 0.00000 0.00535 0.00534 -1.35558 D27 1.40489 -0.00001 0.00000 -0.00110 -0.00110 1.40379 D28 -0.86955 -0.00003 0.00000 -0.00152 -0.00152 -0.87107 D29 -2.36549 -0.00003 0.00000 0.00462 0.00464 -2.36085 D30 2.05042 0.00008 0.00000 0.00329 0.00326 2.05368 D31 -0.32183 -0.00002 0.00000 -0.00143 -0.00142 -0.32325 D32 1.35271 0.00000 0.00000 -0.00191 -0.00191 1.35080 D33 1.20027 0.00001 0.00000 -0.00109 -0.00110 1.19917 D34 -0.04257 -0.00004 0.00000 -0.00845 -0.00845 -0.05102 D35 -0.46530 -0.00003 0.00000 -0.00671 -0.00670 -0.47200 D36 -0.02087 -0.00006 0.00000 -0.01163 -0.01160 -0.03248 D37 -1.69121 -0.00001 0.00000 -0.00560 -0.00559 -1.69680 D38 2.02914 0.00000 0.00000 -0.00843 -0.00843 2.02071 D39 -0.11896 -0.00003 0.00000 -0.01342 -0.01344 -0.13241 D40 -0.54169 -0.00002 0.00000 -0.01168 -0.01169 -0.55338 D41 -0.09726 -0.00005 0.00000 -0.01660 -0.01660 -0.11386 D42 -1.76760 0.00000 0.00000 -0.01057 -0.01059 -1.77818 D43 1.95275 0.00001 0.00000 -0.01340 -0.01342 1.93933 D44 0.40689 0.00003 0.00000 -0.00621 -0.00622 0.40067 D45 -0.01584 0.00004 0.00000 -0.00447 -0.00447 -0.02031 D46 0.42859 0.00001 0.00000 -0.00939 -0.00937 0.41922 D47 -1.24175 0.00007 0.00000 -0.00337 -0.00336 -1.24511 D48 2.47860 0.00007 0.00000 -0.00619 -0.00620 2.47240 D49 1.70557 0.00020 0.00000 -0.00481 -0.00483 1.70075 D50 1.28285 0.00020 0.00000 -0.00307 -0.00308 1.27977 D51 1.72727 0.00018 0.00000 -0.00799 -0.00798 1.71929 D52 0.05694 0.00023 0.00000 -0.00197 -0.00197 0.05497 D53 -2.50590 0.00023 0.00000 -0.00479 -0.00480 -2.51070 D54 -1.98977 -0.00004 0.00000 -0.00880 -0.00881 -1.99858 D55 -2.41250 -0.00003 0.00000 -0.00706 -0.00706 -2.41956 D56 -1.96807 -0.00006 0.00000 -0.01198 -0.01196 -1.98003 D57 2.64478 -0.00001 0.00000 -0.00595 -0.00595 2.63883 D58 0.08194 0.00000 0.00000 -0.00878 -0.00878 0.07315 D59 2.82170 0.00053 0.00000 0.00821 0.00821 2.82992 D60 2.50694 0.00034 0.00000 0.00892 0.00893 2.51586 D61 2.66635 0.00077 0.00000 0.00411 0.00411 2.67046 D62 -1.36942 0.00069 0.00000 0.01002 0.01001 -1.35941 D63 1.23468 0.00028 0.00000 0.00546 0.00545 1.24013 D64 1.06133 0.00003 0.00000 0.00302 0.00301 1.06435 D65 1.24112 0.00003 0.00000 -0.00018 -0.00018 1.24093 D66 1.34607 0.00003 0.00000 0.00311 0.00310 1.34918 D67 -1.02388 0.00004 0.00000 0.00451 0.00451 -1.01937 D68 2.65517 0.00006 0.00000 0.00207 0.00207 2.65725 D69 3.09694 -0.00004 0.00000 -0.00792 -0.00792 3.08902 D70 -1.11417 0.00024 0.00000 -0.00789 -0.00789 -1.12205 D71 1.00759 0.00008 0.00000 -0.00757 -0.00757 1.00002 D72 -1.48946 -0.00011 0.00000 -0.00487 -0.00487 -1.49433 D73 0.64619 -0.00004 0.00000 -0.00560 -0.00560 0.64059 D74 2.73632 -0.00016 0.00000 -0.00538 -0.00538 2.73095 D75 -1.04945 0.00008 0.00000 0.00186 0.00187 -1.04759 D76 1.08535 0.00012 0.00000 0.00119 0.00119 1.08654 D77 -3.08824 0.00002 0.00000 0.00119 0.00119 -3.08705 Item Value Threshold Converged? Maximum Force 0.002129 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.026486 0.001800 NO RMS Displacement 0.006145 0.001200 NO Predicted change in Energy=-1.065491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225823 1.461183 0.014898 2 1 0 -2.224624 1.489548 -0.376684 3 6 0 -0.425634 0.355628 -0.275370 4 1 0 -0.858249 -0.450106 -0.838233 5 6 0 -0.670869 2.608814 0.518679 6 1 0 -1.255527 3.507251 0.570089 7 1 0 0.139532 2.552376 1.218502 8 6 0 0.931997 0.385666 -0.104324 9 1 0 1.374217 0.958582 0.684904 10 1 0 1.539054 -0.419962 -0.472915 11 6 0 0.716422 3.192082 -1.016861 12 6 0 1.511672 2.145748 -1.424636 13 1 0 1.130985 3.901601 -0.326609 14 1 0 2.490340 2.044487 -1.005858 15 8 0 -0.246739 3.716606 -1.911144 16 8 0 1.468722 1.630216 -2.718713 17 6 0 0.317176 4.590899 -2.922765 18 1 0 -0.500992 4.877395 -3.565788 19 1 0 0.745001 5.476714 -2.467033 20 1 0 1.075978 4.073552 -3.490515 21 6 0 0.240501 1.103076 -3.270938 22 1 0 0.121179 0.067652 -2.989092 23 1 0 -0.608052 1.676902 -2.943506 24 1 0 0.350876 1.170934 -4.343089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073193 0.000000 3 C 1.395282 2.128944 0.000000 4 H 2.125081 2.417077 1.073861 0.000000 5 C 1.370703 2.113903 2.401562 3.351614 0.000000 6 H 2.120262 2.430360 3.366935 4.219227 1.073153 7 H 2.122159 3.043593 2.716021 3.773675 1.072235 8 C 2.413947 3.355144 1.368694 2.107634 2.810641 9 H 2.731616 3.789531 2.127239 3.047664 2.633111 10 H 3.379528 4.221463 2.121452 2.425165 3.878208 11 C 2.798723 3.458063 3.146359 3.972031 2.150037 12 C 3.167769 3.935569 2.877238 3.563545 2.958781 13 H 3.409810 4.132870 3.872933 4.812085 2.373286 14 H 3.897698 4.789018 3.448008 4.179012 3.554703 15 O 3.123327 3.350580 3.742184 4.345869 2.703910 16 O 3.842105 4.375579 3.344112 3.644001 4.002026 17 C 4.561340 4.749910 5.049553 5.580200 4.092484 18 H 5.001719 4.961734 5.592755 5.995787 4.675274 19 H 5.115527 5.393119 5.692039 6.352213 4.375387 20 H 4.940715 5.221780 5.139548 5.589214 4.612001 21 C 3.615945 3.821374 3.158455 3.088313 4.178400 22 H 3.574954 3.788040 2.783204 2.419411 4.403328 23 H 3.029906 3.039240 2.982950 3.003154 3.585963 24 H 4.643519 4.739945 4.220667 4.046452 5.171871 6 7 8 9 10 6 H 0.000000 7 H 1.810640 0.000000 8 C 3.870967 2.659418 0.000000 9 H 3.663939 2.085510 1.070828 0.000000 10 H 4.931586 3.695178 1.073970 1.807788 0.000000 11 C 2.550750 2.395595 2.958913 2.883959 3.744257 12 C 3.672874 3.005710 2.275332 2.424544 2.736675 13 H 2.579733 2.278323 3.528570 3.121486 4.343251 14 H 4.319121 3.275977 2.448036 2.298607 2.694900 15 O 2.686633 3.361447 3.968524 4.119910 4.729562 16 O 4.664870 4.256617 2.944827 3.470538 3.041675 17 C 3.980919 4.619224 5.099568 5.227460 5.709945 18 H 4.421775 5.357744 5.849002 6.077984 6.464491 19 H 4.135820 4.743577 5.615705 5.544740 6.275175 20 H 4.716472 5.036442 5.008744 5.217864 5.432496 21 C 4.771963 4.718658 3.319681 4.117629 3.440177 22 H 5.137502 4.886516 3.013378 3.982726 2.929042 23 H 4.014318 4.318292 3.478505 4.196514 3.887251 24 H 5.672585 5.734487 4.349882 5.135468 4.349824 11 12 13 14 15 11 C 0.000000 12 C 1.376051 0.000000 13 H 1.073186 2.105612 0.000000 14 H 2.112789 1.069308 2.399603 0.000000 15 O 1.415114 2.407549 2.107866 3.332736 0.000000 16 O 2.429338 1.393648 3.315934 2.036958 2.819220 17 C 2.397615 3.106440 2.806679 3.857640 1.451125 18 H 3.289287 4.012137 3.756036 4.850430 2.037136 19 H 2.706171 3.573473 2.685402 4.118425 2.095362 20 H 2.650515 2.859040 3.169052 3.505858 2.090790 21 C 3.109872 2.472220 4.158578 3.328455 2.986131 22 H 3.742468 2.949488 4.775739 3.667972 3.822591 23 H 2.786030 2.649531 3.849894 3.672823 2.314457 24 H 3.909278 3.288629 4.919067 4.059250 3.570987 16 17 18 19 20 16 O 0.000000 17 C 3.183291 0.000000 18 H 3.891206 1.079332 0.000000 19 H 3.922074 1.084157 1.766053 0.000000 20 H 2.592261 1.079707 1.771627 1.768029 0.000000 21 C 1.446152 3.505996 3.857749 4.475432 3.093535 22 H 2.081006 4.527977 4.883984 5.469886 4.148530 23 H 2.089426 3.057426 3.262185 4.061571 2.979783 24 H 2.024628 3.703325 3.881717 4.713244 3.110924 21 22 23 24 21 C 0.000000 22 H 1.079712 0.000000 23 H 1.075420 1.767354 0.000000 24 H 1.079952 1.761618 1.770418 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.683085 1.037743 0.901664 2 1 0 1.553275 1.237695 1.948045 3 6 0 2.165793 -0.213106 0.515424 4 1 0 2.438005 -0.911510 1.284392 5 6 0 1.104636 1.874439 -0.017118 6 1 0 0.578311 2.749228 0.313614 7 1 0 1.490895 1.926034 -1.016032 8 6 0 2.049858 -0.662517 -0.772174 9 1 0 2.096927 0.017321 -1.598176 10 1 0 2.292395 -1.681169 -1.010788 11 6 0 -0.563260 0.725152 -0.738176 12 6 0 -0.201644 -0.556926 -1.083176 13 1 0 -0.677397 1.446109 -1.524892 14 1 0 0.002351 -0.779868 -2.108896 15 8 0 -1.395766 0.928378 0.387960 16 8 0 -0.690967 -1.679612 -0.418048 17 6 0 -2.795698 0.644231 0.132587 18 1 0 -3.309275 0.783475 1.071633 19 1 0 -3.197167 1.331575 -0.603467 20 1 0 -2.919196 -0.370626 -0.214661 21 6 0 -0.490914 -1.849870 1.004045 22 1 0 0.466979 -2.311498 1.191445 23 1 0 -0.555971 -0.907990 1.518981 24 1 0 -1.277408 -2.513789 1.331052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7273069 1.1735868 0.9040179 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.1443660724 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083827810 A.U. after 11 cycles Convg = 0.5635D-08 -V/T = 2.0025 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 -0.000399986 0.000028128 -0.000103346 2 1 0.000040979 0.000023060 -0.000110036 3 6 -0.000069527 -0.000164785 -0.000009565 4 1 0.000024597 0.000098484 -0.000166912 5 6 0.000026639 0.000118430 0.000216494 6 1 0.000059022 -0.000212356 0.000180656 7 1 0.000133356 0.000012622 0.000028666 8 6 0.000169722 -0.000130468 0.000307498 9 1 0.000052637 0.000021423 0.000229289 10 1 0.000137682 -0.000064945 0.000047891 11 6 -0.000536089 -0.000025869 0.000527226 12 6 0.000088583 0.000875589 -0.000561405 13 1 0.000394504 0.000263490 -0.000255693 14 1 -0.000238923 -0.000056468 -0.000070949 15 8 -0.000222837 -0.000267039 0.000074595 16 8 0.000253225 -0.000008935 0.000044618 17 6 0.000182966 -0.000355324 0.000130041 18 1 0.000021533 0.000040075 0.000010082 19 1 0.000100685 -0.000073391 -0.000031381 20 1 0.000106615 -0.000463529 0.000002710 21 6 -0.000195194 0.000119568 0.000108455 22 1 0.000054617 -0.000026421 -0.000111505 23 1 -0.000076625 0.000150804 -0.000576645 24 1 -0.000108182 0.000097855 0.000089216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875589 RMS 0.000227780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001954889 RMS 0.000244489 Search for a saddle point. Step number 79 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04467 0.00090 0.00238 0.00345 0.00522 Eigenvalues --- 0.00715 0.01276 0.01378 0.01686 0.01739 Eigenvalues --- 0.01936 0.02103 0.02338 0.02490 0.02807 Eigenvalues --- 0.03286 0.03697 0.04195 0.04706 0.05257 Eigenvalues --- 0.06419 0.06813 0.06894 0.07702 0.08226 Eigenvalues --- 0.08830 0.09599 0.09721 0.10510 0.10708 Eigenvalues --- 0.11203 0.12200 0.12572 0.13342 0.14083 Eigenvalues --- 0.14577 0.15049 0.15500 0.16437 0.17552 Eigenvalues --- 0.21149 0.22162 0.27482 0.28906 0.29771 Eigenvalues --- 0.30048 0.30490 0.31055 0.32214 0.33455 Eigenvalues --- 0.34107 0.34957 0.37561 0.37865 0.39450 Eigenvalues --- 0.39776 0.39954 0.40315 0.40511 0.41094 Eigenvalues --- 0.42366 0.44001 0.46223 0.49158 0.71892 Eigenvalues --- 2.31491 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.45487 -0.32867 -0.32453 -0.25761 -0.23331 D6 D10 D57 D18 R15 1 -0.21836 -0.16210 -0.14297 0.13834 -0.13571 RFO step: Lambda0=8.411442549D-10 Lambda=-1.84559710D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00631806 RMS(Int)= 0.00002272 Iteration 2 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000922 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02804 0.00000 0.00000 0.00000 0.00000 2.02804 R2 2.63670 0.00017 0.00000 -0.00024 -0.00023 2.63647 R3 2.59025 0.00025 0.00000 0.00063 0.00064 2.59089 R4 2.02930 0.00000 0.00000 0.00005 0.00005 2.02935 R5 2.58646 0.00017 0.00000 -0.00025 -0.00024 2.58621 R6 2.02796 -0.00021 0.00000 -0.00096 -0.00095 2.02701 R7 2.02623 0.00010 0.00000 0.00025 0.00025 2.02648 R8 4.06298 -0.00007 0.00000 -0.00718 -0.00719 4.05579 R9 4.48486 0.00006 0.00000 -0.00004 -0.00004 4.48482 R10 4.82022 0.00012 0.00000 -0.00981 -0.00981 4.81040 R11 4.52702 -0.00001 0.00000 -0.00467 -0.00467 4.52235 R12 2.02357 0.00017 0.00000 0.00028 0.00027 2.02385 R13 2.02951 0.00010 0.00000 0.00025 0.00025 2.02976 R14 4.29975 -0.00005 0.00000 0.00729 0.00729 4.30705 R15 4.62612 -0.00004 0.00000 0.00225 0.00225 4.62837 R16 6.57342 0.00046 0.00000 0.03822 0.03821 6.61163 R17 4.58172 0.00012 0.00000 0.00293 0.00293 4.58465 R18 5.17157 0.00003 0.00000 0.01067 0.01069 5.18225 R19 2.60036 -0.00062 0.00000 -0.00006 -0.00008 2.60028 R20 2.02803 0.00018 0.00000 0.00080 0.00080 2.02883 R21 2.67418 -0.00066 0.00000 0.00105 0.00105 2.67523 R22 2.02070 -0.00017 0.00000 -0.00102 -0.00101 2.01969 R23 2.63361 0.00000 0.00000 -0.00146 -0.00147 2.63214 R24 2.74223 -0.00043 0.00000 -0.00010 -0.00010 2.74213 R25 2.73283 0.00006 0.00000 -0.00001 -0.00002 2.73281 R26 2.03964 -0.00001 0.00000 0.00004 0.00004 2.03968 R27 2.04876 -0.00003 0.00000 -0.00001 -0.00001 2.04875 R28 2.04035 0.00030 0.00000 0.00003 0.00003 2.04039 R29 2.04036 -0.00001 0.00000 -0.00018 -0.00018 2.04018 R30 2.03225 -0.00018 0.00000 -0.00124 -0.00122 2.03103 R31 2.04081 -0.00009 0.00000 -0.00001 -0.00001 2.04080 A1 2.07006 -0.00002 0.00000 0.00000 0.00000 2.07006 A2 2.08149 0.00002 0.00000 -0.00004 -0.00003 2.08145 A3 2.10328 -0.00001 0.00000 -0.00017 -0.00017 2.10310 A4 2.06294 -0.00001 0.00000 0.00014 0.00015 2.06309 A5 2.12407 0.00002 0.00000 0.00039 0.00038 2.12445 A6 2.07325 -0.00002 0.00000 -0.00026 -0.00026 2.07299 A7 2.09206 0.00002 0.00000 -0.00062 -0.00061 2.09146 A8 2.09649 0.00012 0.00000 -0.00057 -0.00057 2.09592 A9 1.79864 -0.00023 0.00000 0.00275 0.00275 1.80139 A10 2.25565 -0.00018 0.00000 0.00212 0.00210 2.25775 A11 2.00928 -0.00011 0.00000 0.00028 0.00027 2.00955 A12 1.54544 0.00009 0.00000 0.00161 0.00161 1.54705 A13 1.25277 -0.00001 0.00000 -0.00189 -0.00188 1.25089 A14 2.11003 0.00002 0.00000 0.00092 0.00091 2.11095 A15 2.09592 0.00008 0.00000 0.00063 0.00064 2.09656 A16 1.76926 -0.00011 0.00000 -0.00257 -0.00258 1.76668 A17 2.21464 -0.00014 0.00000 -0.00261 -0.00262 2.21202 A18 1.00864 -0.00008 0.00000 -0.00017 -0.00015 1.00850 A19 2.00519 -0.00009 0.00000 -0.00064 -0.00065 2.00454 A20 1.20895 0.00008 0.00000 0.00063 0.00063 1.20958 A21 2.19666 0.00001 0.00000 -0.00915 -0.00914 2.18752 A22 1.59289 -0.00002 0.00000 -0.00025 -0.00024 1.59265 A23 1.82201 0.00008 0.00000 0.00749 0.00747 1.82949 A24 0.86587 -0.00004 0.00000 -0.00582 -0.00582 0.86006 A25 1.29711 -0.00008 0.00000 -0.00627 -0.00626 1.29084 A26 1.95871 0.00033 0.00000 0.00172 0.00170 1.96041 A27 1.68376 0.00020 0.00000 -0.00120 -0.00119 1.68257 A28 0.74703 -0.00006 0.00000 0.00123 0.00124 0.74826 A29 2.38198 0.00026 0.00000 0.00188 0.00185 2.38383 A30 1.38655 0.00000 0.00000 0.00576 0.00576 1.39231 A31 1.39102 0.00045 0.00000 -0.00451 -0.00449 1.38652 A32 1.78507 0.00032 0.00000 0.00463 0.00463 1.78970 A33 1.23387 0.00002 0.00000 0.00015 0.00015 1.23402 A34 2.12323 0.00032 0.00000 -0.00203 -0.00204 2.12118 A35 2.06017 0.00002 0.00000 -0.00085 -0.00085 2.05932 A36 2.08050 -0.00080 0.00000 0.00044 0.00044 2.08094 A37 2.00901 0.00056 0.00000 -0.00177 -0.00178 2.00723 A38 1.84316 -0.00005 0.00000 -0.00190 -0.00191 1.84125 A39 1.81812 0.00010 0.00000 0.00124 0.00125 1.81938 A40 0.70583 0.00002 0.00000 -0.00135 -0.00135 0.70448 A41 1.65261 -0.00006 0.00000 -0.00413 -0.00413 1.64848 A42 1.22894 0.00003 0.00000 0.00040 0.00040 1.22934 A43 2.24598 0.00013 0.00000 0.00175 0.00176 2.24774 A44 2.23396 -0.00003 0.00000 -0.00279 -0.00282 2.23114 A45 1.33447 -0.00001 0.00000 -0.00400 -0.00400 1.33047 A46 1.54721 0.00012 0.00000 0.00356 0.00357 1.55079 A47 2.07703 0.00003 0.00000 0.00020 0.00021 2.07724 A48 2.13961 -0.00008 0.00000 0.00159 0.00158 2.14119 A49 1.93567 0.00001 0.00000 -0.00049 -0.00050 1.93517 A50 1.98163 -0.00195 0.00000 0.00013 0.00013 1.98176 A51 2.11249 0.00002 0.00000 0.00140 0.00138 2.11387 A52 1.85529 0.00015 0.00000 0.00003 0.00003 1.85532 A53 1.93112 0.00016 0.00000 -0.00002 -0.00002 1.93109 A54 1.92943 -0.00062 0.00000 -0.00010 -0.00010 1.92933 A55 1.90995 0.00007 0.00000 -0.00004 -0.00004 1.90990 A56 1.92479 0.00012 0.00000 0.00008 0.00008 1.92487 A57 1.91262 0.00013 0.00000 0.00006 0.00006 1.91268 A58 1.92169 -0.00004 0.00000 -0.00019 -0.00021 1.92148 A59 1.93840 0.00005 0.00000 0.00020 0.00022 1.93862 A60 1.84356 0.00006 0.00000 -0.00055 -0.00055 1.84301 A61 1.92306 0.00010 0.00000 0.00042 0.00041 1.92347 A62 1.90785 -0.00001 0.00000 0.00026 0.00026 1.90811 A63 1.92771 -0.00018 0.00000 -0.00017 -0.00018 1.92753 A64 1.26726 -0.00002 0.00000 -0.00696 -0.00695 1.26031 D1 -0.05481 -0.00002 0.00000 -0.00213 -0.00213 -0.05694 D2 2.85548 -0.00008 0.00000 -0.00081 -0.00081 2.85467 D3 -2.94095 0.00004 0.00000 -0.00120 -0.00120 -2.94216 D4 -0.03066 -0.00002 0.00000 0.00012 0.00011 -0.03055 D5 0.06200 0.00003 0.00000 0.00013 0.00013 0.06213 D6 2.75065 0.00007 0.00000 -0.00207 -0.00207 2.74858 D7 -1.83550 -0.00003 0.00000 0.00053 0.00053 -1.83498 D8 -1.95468 0.00004 0.00000 -0.00397 -0.00397 -1.95865 D9 2.94649 -0.00003 0.00000 -0.00080 -0.00080 2.94569 D10 -0.64805 0.00000 0.00000 -0.00300 -0.00300 -0.65105 D11 1.04898 -0.00010 0.00000 -0.00040 -0.00040 1.04858 D12 0.92981 -0.00002 0.00000 -0.00490 -0.00490 0.92491 D13 0.58112 -0.00001 0.00000 -0.00339 -0.00340 0.57772 D14 -2.97938 0.00002 0.00000 -0.00104 -0.00104 -2.98042 D15 -1.00137 -0.00001 0.00000 0.00029 0.00029 -1.00108 D16 -0.92294 -0.00006 0.00000 -0.00347 -0.00346 -0.92640 D17 -1.43403 0.00002 0.00000 0.00837 0.00835 -1.42568 D18 -2.79309 -0.00006 0.00000 -0.00202 -0.00202 -2.79511 D19 -0.07041 -0.00004 0.00000 0.00033 0.00033 -0.07007 D20 1.90760 -0.00007 0.00000 0.00166 0.00167 1.90927 D21 1.98604 -0.00011 0.00000 -0.00209 -0.00208 1.98395 D22 1.47494 -0.00004 0.00000 0.00974 0.00972 1.48467 D23 -0.84725 -0.00001 0.00000 0.00825 0.00825 -0.83900 D24 1.33837 -0.00069 0.00000 0.00879 0.00880 1.34717 D25 0.91929 0.00002 0.00000 0.00702 0.00702 0.92631 D26 -1.35558 0.00009 0.00000 0.00550 0.00551 -1.35007 D27 1.40379 -0.00002 0.00000 0.00037 0.00037 1.40416 D28 -0.87107 0.00005 0.00000 -0.00115 -0.00114 -0.87221 D29 -2.36085 -0.00001 0.00000 0.01345 0.01345 -2.34740 D30 2.05368 0.00000 0.00000 0.00834 0.00834 2.06202 D31 -0.32325 0.00005 0.00000 0.00988 0.00992 -0.31333 D32 1.35080 -0.00001 0.00000 0.00574 0.00574 1.35654 D33 1.19917 -0.00002 0.00000 0.00571 0.00570 1.20488 D34 -0.05102 0.00001 0.00000 -0.00881 -0.00881 -0.05983 D35 -0.47200 -0.00002 0.00000 -0.00717 -0.00717 -0.47917 D36 -0.03248 -0.00003 0.00000 -0.01255 -0.01253 -0.04501 D37 -1.69680 -0.00002 0.00000 -0.00529 -0.00529 -1.70208 D38 2.02071 0.00004 0.00000 -0.00773 -0.00773 2.01298 D39 -0.13241 0.00001 0.00000 -0.01427 -0.01428 -0.14669 D40 -0.55338 -0.00002 0.00000 -0.01263 -0.01264 -0.56602 D41 -0.11386 -0.00002 0.00000 -0.01801 -0.01801 -0.13187 D42 -1.77818 -0.00001 0.00000 -0.01075 -0.01076 -1.78894 D43 1.93933 0.00005 0.00000 -0.01319 -0.01320 1.92612 D44 0.40067 0.00008 0.00000 -0.00648 -0.00649 0.39418 D45 -0.02031 0.00005 0.00000 -0.00484 -0.00485 -0.02515 D46 0.41922 0.00004 0.00000 -0.01022 -0.01021 0.40900 D47 -1.24511 0.00005 0.00000 -0.00296 -0.00296 -1.24807 D48 2.47240 0.00012 0.00000 -0.00541 -0.00541 2.46699 D49 1.70075 0.00025 0.00000 -0.00410 -0.00411 1.69664 D50 1.27977 0.00023 0.00000 -0.00246 -0.00247 1.27730 D51 1.71929 0.00022 0.00000 -0.00784 -0.00783 1.71146 D52 0.05497 0.00023 0.00000 -0.00058 -0.00058 0.05439 D53 -2.51070 0.00029 0.00000 -0.00302 -0.00303 -2.51373 D54 -1.99858 0.00002 0.00000 -0.00882 -0.00882 -2.00740 D55 -2.41956 -0.00001 0.00000 -0.00718 -0.00718 -2.42674 D56 -1.98003 -0.00001 0.00000 -0.01256 -0.01255 -1.99258 D57 2.63883 0.00000 0.00000 -0.00530 -0.00530 2.63353 D58 0.07315 0.00006 0.00000 -0.00774 -0.00774 0.06541 D59 2.82992 0.00047 0.00000 0.00526 0.00526 2.83518 D60 2.51586 0.00034 0.00000 0.00717 0.00718 2.52305 D61 2.67046 0.00074 0.00000 0.00081 0.00081 2.67127 D62 -1.35941 0.00066 0.00000 0.00672 0.00671 -1.35270 D63 1.24013 0.00028 0.00000 0.00240 0.00239 1.24252 D64 1.06435 0.00005 0.00000 0.00911 0.00911 1.07346 D65 1.24093 0.00005 0.00000 0.00654 0.00654 1.24747 D66 1.34918 0.00009 0.00000 0.00997 0.00997 1.35915 D67 -1.01937 0.00008 0.00000 0.00956 0.00957 -1.00980 D68 2.65725 0.00013 0.00000 0.00715 0.00715 2.66440 D69 3.08902 0.00002 0.00000 -0.00302 -0.00302 3.08600 D70 -1.12205 0.00028 0.00000 -0.00307 -0.00307 -1.12512 D71 1.00002 0.00013 0.00000 -0.00308 -0.00308 0.99694 D72 -1.49433 -0.00009 0.00000 0.00376 0.00376 -1.49057 D73 0.64059 0.00005 0.00000 0.00429 0.00429 0.64488 D74 2.73095 -0.00010 0.00000 0.00386 0.00387 2.73481 D75 -1.04759 0.00006 0.00000 0.00081 0.00083 -1.04675 D76 1.08654 0.00012 0.00000 0.00099 0.00100 1.08755 D77 -3.08705 0.00006 0.00000 0.00148 0.00148 -3.08557 Item Value Threshold Converged? Maximum Force 0.001955 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.031949 0.001800 NO RMS Displacement 0.006321 0.001200 NO Predicted change in Energy=-9.286396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224208 1.455736 0.012481 2 1 0 -2.221920 1.480231 -0.382130 3 6 0 -0.420518 0.351228 -0.271456 4 1 0 -0.849956 -0.458550 -0.830988 5 6 0 -0.673065 2.607081 0.512879 6 1 0 -1.260070 3.503703 0.558406 7 1 0 0.134223 2.554872 1.216819 8 6 0 0.936538 0.385045 -0.097609 9 1 0 1.376870 0.964370 0.688187 10 1 0 1.546760 -0.420900 -0.460618 11 6 0 0.715753 3.190777 -1.015778 12 6 0 1.510341 2.145299 -1.426884 13 1 0 1.132629 3.899203 -0.325135 14 1 0 2.489725 2.043863 -1.011203 15 8 0 -0.246183 3.720765 -1.909040 16 8 0 1.463680 1.628192 -2.719367 17 6 0 0.320881 4.591870 -2.921574 18 1 0 -0.496155 4.880309 -3.565199 19 1 0 0.751490 5.476837 -2.466824 20 1 0 1.078134 4.071201 -3.488389 21 6 0 0.232621 1.108618 -3.272416 22 1 0 0.104272 0.075611 -2.986073 23 1 0 -0.611620 1.690704 -2.950594 24 1 0 0.346921 1.170776 -4.344496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073195 0.000000 3 C 1.395162 2.128837 0.000000 4 H 2.125088 2.417154 1.073887 0.000000 5 C 1.371040 2.114186 2.401631 3.351919 0.000000 6 H 2.119785 2.429856 3.366247 4.218774 1.072650 7 H 2.122231 3.043502 2.716385 3.773968 1.072368 8 C 2.413985 3.355033 1.368564 2.107382 2.810865 9 H 2.731964 3.789852 2.127783 3.048171 2.632768 10 H 3.379918 4.221778 2.121826 2.425456 3.878658 11 C 2.798416 3.457947 3.147723 3.975321 2.146231 12 C 3.166233 3.932379 2.877833 3.564565 2.956888 13 H 3.411627 4.136142 3.873406 4.814202 2.373263 14 H 3.897066 4.786754 3.446992 4.177083 3.555739 15 O 3.127161 3.354845 3.750447 4.358143 2.699668 16 O 3.836337 4.366718 3.342620 3.643266 3.996413 17 C 4.564134 4.753621 5.055279 5.590005 4.089350 18 H 5.005753 4.966963 5.600629 6.008703 4.672214 19 H 5.120507 5.399998 5.697817 6.361558 4.375327 20 H 4.939386 5.220376 5.141285 5.594458 4.606570 21 C 3.610179 3.810068 3.163225 3.096540 4.170625 22 H 3.558221 3.763595 2.778582 2.416666 4.388082 23 H 3.034846 3.038811 3.001416 3.028007 3.583178 24 H 4.640356 4.732341 4.224959 4.053635 5.166956 6 7 8 9 10 6 H 0.000000 7 H 1.810481 0.000000 8 C 3.870590 2.660747 0.000000 9 H 3.663128 2.086461 1.070973 0.000000 10 H 4.931451 3.696521 1.074101 1.807647 0.000000 11 C 2.545556 2.393124 2.960390 2.880531 3.747397 12 C 3.669035 3.008424 2.279192 2.426094 2.742330 13 H 2.581100 2.276326 3.526971 3.114438 4.342022 14 H 4.319232 3.282316 2.449228 2.300365 2.695809 15 O 2.676448 3.357828 3.975819 4.120388 4.739827 16 O 4.656196 4.256730 2.949053 3.472697 3.050841 17 C 3.974139 4.616329 5.104036 5.225346 5.717250 18 H 4.413925 5.354692 5.855270 6.077343 6.474160 19 H 4.134206 4.742165 5.619054 5.541440 6.280177 20 H 4.708058 5.032812 5.010507 5.213965 5.437461 21 C 4.758125 4.717474 3.331435 4.125105 3.460144 22 H 5.116305 4.879748 3.021861 3.988683 2.950461 23 H 4.002566 4.320926 3.498723 4.209796 3.913752 24 H 5.662457 5.734909 4.359022 5.141138 4.365496 11 12 13 14 15 11 C 0.000000 12 C 1.376009 0.000000 13 H 1.073612 2.105397 0.000000 14 H 2.112441 1.068772 2.398893 0.000000 15 O 1.415671 2.408307 2.107538 3.332162 0.000000 16 O 2.429667 1.392871 3.316539 2.035529 2.821192 17 C 2.398134 3.103969 2.807172 3.853017 1.451072 18 H 3.289801 4.009825 3.756797 4.846009 2.037129 19 H 2.707930 3.571621 2.687197 4.114074 2.095296 20 H 2.649579 2.854068 3.168395 3.498448 2.090685 21 C 3.108250 2.472502 4.157384 3.329008 2.985190 22 H 3.736339 2.948171 4.770531 3.669403 3.817063 23 H 2.784897 2.651616 3.848754 3.674820 2.310742 24 H 3.911113 3.288723 4.921068 4.057676 3.575705 16 17 18 19 20 16 O 0.000000 17 C 3.182807 0.000000 18 H 3.890071 1.079351 0.000000 19 H 3.922124 1.084154 1.766038 0.000000 20 H 2.590044 1.079726 1.771706 1.768079 0.000000 21 C 1.446143 3.501988 3.852595 4.472085 3.088435 22 H 2.080777 4.521911 4.876580 5.464592 4.143123 23 H 2.089078 3.047485 3.250331 4.053012 2.968376 24 H 2.024210 3.705303 3.883133 4.715028 3.111279 21 22 23 24 21 C 0.000000 22 H 1.079616 0.000000 23 H 1.074772 1.766999 0.000000 24 H 1.079946 1.761697 1.769771 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.681608 1.034915 0.904595 2 1 0 1.551116 1.228433 1.952101 3 6 0 2.170568 -0.211184 0.511362 4 1 0 2.448542 -0.911787 1.276292 5 6 0 1.097483 1.873269 -0.009578 6 1 0 0.566533 2.742551 0.326604 7 1 0 1.484559 1.933624 -1.007828 8 6 0 2.055935 -0.654884 -0.778195 9 1 0 2.095349 0.028941 -1.601490 10 1 0 2.304592 -1.670761 -1.022854 11 6 0 -0.563017 0.724733 -0.737532 12 6 0 -0.200813 -0.557288 -1.081963 13 1 0 -0.677568 1.444878 -1.525511 14 1 0 0.002455 -0.780875 -2.107128 15 8 0 -1.400351 0.928370 0.385645 16 8 0 -0.685181 -1.680406 -0.415568 17 6 0 -2.798177 0.637161 0.127011 18 1 0 -3.314803 0.774506 1.064685 19 1 0 -3.201188 1.322056 -0.610479 20 1 0 -2.915695 -0.378544 -0.219890 21 6 0 -0.491439 -1.846159 1.007921 22 1 0 0.470050 -2.297506 1.201301 23 1 0 -0.569571 -0.904879 1.520779 24 1 0 -1.273004 -2.517729 1.331080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7302485 1.1714487 0.9039901 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.1250651771 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083840444 A.U. after 11 cycles Convg = 0.4133D-08 -V/T = 2.0025 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 -0.000389484 0.000161918 -0.000138871 2 1 0.000028086 0.000018362 -0.000094753 3 6 -0.000070429 -0.000237522 0.000053112 4 1 0.000027690 0.000103929 -0.000177887 5 6 0.000183767 -0.000276528 0.000285415 6 1 -0.000110995 0.000111316 0.000249042 7 1 0.000053239 0.000003149 0.000001957 8 6 0.000439992 0.000033017 0.000257055 9 1 -0.000080986 -0.000040495 0.000193495 10 1 0.000017706 0.000004972 -0.000000329 11 6 -0.000643482 0.000529260 0.000484101 12 6 -0.000060091 0.000741258 -0.000504729 13 1 0.000357690 -0.000009307 -0.000385537 14 1 0.000088922 -0.000131368 0.000127290 15 8 -0.000232333 -0.000454252 0.000069190 16 8 0.000335738 -0.000003952 -0.000118969 17 6 0.000202428 -0.000343402 0.000186814 18 1 0.000032689 0.000037036 0.000010170 19 1 0.000116596 -0.000079046 -0.000032478 20 1 0.000088750 -0.000425440 -0.000025775 21 6 0.000139284 -0.000110174 -0.000079070 22 1 0.000032578 -0.000049134 -0.000127783 23 1 -0.000446424 0.000365754 -0.000314011 24 1 -0.000110933 0.000050650 0.000082550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741258 RMS 0.000243438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002008938 RMS 0.000243969 Search for a saddle point. Step number 80 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 68 70 71 73 74 75 76 77 78 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04474 0.00086 0.00230 0.00374 0.00515 Eigenvalues --- 0.00731 0.01275 0.01378 0.01681 0.01736 Eigenvalues --- 0.01934 0.02103 0.02336 0.02487 0.02805 Eigenvalues --- 0.03284 0.03698 0.04184 0.04687 0.05244 Eigenvalues --- 0.06415 0.06827 0.06886 0.07702 0.08242 Eigenvalues --- 0.08828 0.09597 0.09733 0.10519 0.10708 Eigenvalues --- 0.11203 0.12197 0.12588 0.13330 0.14080 Eigenvalues --- 0.14580 0.15043 0.15493 0.16428 0.17560 Eigenvalues --- 0.21140 0.22160 0.27465 0.28967 0.29788 Eigenvalues --- 0.30033 0.30484 0.31052 0.32239 0.33445 Eigenvalues --- 0.34106 0.34951 0.37559 0.37864 0.39450 Eigenvalues --- 0.39777 0.39954 0.40314 0.40511 0.41093 Eigenvalues --- 0.42354 0.44007 0.46221 0.49141 0.71756 Eigenvalues --- 2.31318 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.45526 -0.32876 -0.32464 -0.25690 -0.23295 D6 D10 D57 D18 R15 1 -0.21835 -0.16208 -0.14366 0.13813 -0.13603 RFO step: Lambda0=1.784072359D-09 Lambda=-1.74914370D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00710177 RMS(Int)= 0.00003184 Iteration 2 RMS(Cart)= 0.00003326 RMS(Int)= 0.00001084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02804 0.00001 0.00000 0.00000 0.00000 2.02804 R2 2.63647 0.00023 0.00000 0.00009 0.00010 2.63658 R3 2.59089 0.00016 0.00000 0.00030 0.00031 2.59120 R4 2.02935 0.00000 0.00000 0.00005 0.00005 2.02940 R5 2.58621 0.00022 0.00000 0.00014 0.00015 2.58636 R6 2.02701 0.00010 0.00000 0.00080 0.00080 2.02782 R7 2.02648 0.00003 0.00000 -0.00001 0.00000 2.02648 R8 4.05579 -0.00004 0.00000 -0.00658 -0.00659 4.04920 R9 4.48482 0.00004 0.00000 0.00035 0.00035 4.48516 R10 4.81040 0.00020 0.00000 -0.00813 -0.00813 4.80227 R11 4.52235 0.00001 0.00000 -0.00335 -0.00335 4.51900 R12 2.02385 0.00006 0.00000 -0.00026 -0.00027 2.02358 R13 2.02976 0.00004 0.00000 -0.00028 -0.00028 2.02948 R14 4.30705 -0.00010 0.00000 0.00777 0.00778 4.31483 R15 4.62837 -0.00001 0.00000 0.00221 0.00220 4.63058 R16 6.61163 0.00043 0.00000 0.04618 0.04617 6.65780 R17 4.58465 0.00011 0.00000 0.00518 0.00517 4.58983 R18 5.18225 -0.00005 0.00000 0.01180 0.01182 5.19407 R19 2.60028 -0.00042 0.00000 0.00087 0.00085 2.60113 R20 2.02883 -0.00008 0.00000 -0.00046 -0.00046 2.02837 R21 2.67523 -0.00075 0.00000 0.00008 0.00008 2.67531 R22 2.01969 0.00017 0.00000 0.00063 0.00063 2.02032 R23 2.63214 0.00018 0.00000 -0.00047 -0.00048 2.63166 R24 2.74213 -0.00041 0.00000 -0.00001 -0.00001 2.74212 R25 2.73281 0.00011 0.00000 0.00041 0.00041 2.73322 R26 2.03968 -0.00002 0.00000 -0.00002 -0.00002 2.03966 R27 2.04875 -0.00003 0.00000 -0.00002 -0.00002 2.04874 R28 2.04039 0.00028 0.00000 0.00005 0.00005 2.04044 R29 2.04018 0.00001 0.00000 -0.00018 -0.00018 2.04000 R30 2.03103 0.00026 0.00000 0.00115 0.00118 2.03220 R31 2.04080 -0.00009 0.00000 -0.00016 -0.00016 2.04064 A1 2.07006 -0.00001 0.00000 0.00018 0.00019 2.07024 A2 2.08145 0.00003 0.00000 0.00049 0.00049 2.08194 A3 2.10310 -0.00003 0.00000 -0.00070 -0.00071 2.10240 A4 2.06309 -0.00002 0.00000 -0.00006 -0.00006 2.06303 A5 2.12445 0.00005 0.00000 0.00049 0.00048 2.12493 A6 2.07299 -0.00004 0.00000 -0.00023 -0.00022 2.07277 A7 2.09146 0.00007 0.00000 0.00021 0.00022 2.09168 A8 2.09592 0.00012 0.00000 -0.00080 -0.00081 2.09511 A9 1.80139 -0.00022 0.00000 0.00224 0.00224 1.80363 A10 2.25775 -0.00023 0.00000 0.00113 0.00111 2.25886 A11 2.00955 -0.00015 0.00000 -0.00039 -0.00040 2.00915 A12 1.54705 0.00008 0.00000 0.00193 0.00193 1.54898 A13 1.25089 0.00001 0.00000 -0.00145 -0.00144 1.24945 A14 2.11095 0.00000 0.00000 0.00004 0.00003 2.11098 A15 2.09656 0.00003 0.00000 -0.00069 -0.00069 2.09587 A16 1.76668 -0.00011 0.00000 -0.00269 -0.00269 1.76399 A17 2.21202 -0.00007 0.00000 -0.00239 -0.00241 2.20961 A18 1.00850 -0.00013 0.00000 0.00020 0.00023 1.00873 A19 2.00454 -0.00002 0.00000 0.00103 0.00103 2.00557 A20 1.20958 0.00007 0.00000 0.00157 0.00157 1.21115 A21 2.18752 0.00003 0.00000 -0.00918 -0.00916 2.17836 A22 1.59265 -0.00002 0.00000 0.00071 0.00072 1.59337 A23 1.82949 0.00007 0.00000 0.00716 0.00714 1.83663 A24 0.86006 -0.00001 0.00000 -0.00645 -0.00644 0.85362 A25 1.29084 0.00003 0.00000 -0.00646 -0.00645 1.28439 A26 1.96041 0.00030 0.00000 0.00182 0.00180 1.96222 A27 1.68257 0.00021 0.00000 -0.00026 -0.00025 1.68231 A28 0.74826 -0.00003 0.00000 0.00110 0.00110 0.74937 A29 2.38383 0.00030 0.00000 0.00230 0.00227 2.38610 A30 1.39231 0.00002 0.00000 0.00597 0.00597 1.39828 A31 1.38652 0.00044 0.00000 -0.00316 -0.00315 1.38337 A32 1.78970 0.00029 0.00000 0.00440 0.00439 1.79409 A33 1.23402 0.00003 0.00000 0.00022 0.00024 1.23426 A34 2.12118 0.00031 0.00000 -0.00112 -0.00112 2.12007 A35 2.05932 -0.00007 0.00000 -0.00263 -0.00263 2.05669 A36 2.08094 -0.00080 0.00000 -0.00034 -0.00035 2.08060 A37 2.00723 0.00066 0.00000 0.00031 0.00030 2.00754 A38 1.84125 -0.00006 0.00000 -0.00251 -0.00252 1.83873 A39 1.81938 0.00011 0.00000 0.00160 0.00162 1.82099 A40 0.70448 0.00001 0.00000 -0.00136 -0.00136 0.70312 A41 1.64848 -0.00006 0.00000 -0.00487 -0.00488 1.64360 A42 1.22934 0.00001 0.00000 0.00020 0.00020 1.22954 A43 2.24774 0.00012 0.00000 0.00194 0.00195 2.24969 A44 2.23114 -0.00005 0.00000 -0.00370 -0.00373 2.22741 A45 1.33047 0.00000 0.00000 -0.00389 -0.00390 1.32657 A46 1.55079 0.00011 0.00000 0.00377 0.00379 1.55458 A47 2.07724 0.00003 0.00000 -0.00003 -0.00003 2.07721 A48 2.14119 -0.00006 0.00000 0.00172 0.00171 2.14290 A49 1.93517 0.00001 0.00000 0.00005 0.00005 1.93522 A50 1.98176 -0.00201 0.00000 -0.00096 -0.00096 1.98080 A51 2.11387 -0.00003 0.00000 0.00103 0.00099 2.11486 A52 1.85532 0.00015 0.00000 0.00022 0.00022 1.85554 A53 1.93109 0.00016 0.00000 0.00002 0.00002 1.93111 A54 1.92933 -0.00056 0.00000 0.00007 0.00007 1.92939 A55 1.90990 0.00007 0.00000 0.00008 0.00008 1.90998 A56 1.92487 0.00009 0.00000 -0.00021 -0.00021 1.92466 A57 1.91268 0.00011 0.00000 -0.00017 -0.00017 1.91251 A58 1.92148 -0.00001 0.00000 0.00038 0.00035 1.92184 A59 1.93862 0.00001 0.00000 0.00006 0.00009 1.93871 A60 1.84301 0.00009 0.00000 -0.00035 -0.00034 1.84267 A61 1.92347 0.00007 0.00000 0.00033 0.00032 1.92379 A62 1.90811 -0.00004 0.00000 -0.00038 -0.00038 1.90773 A63 1.92753 -0.00013 0.00000 -0.00007 -0.00008 1.92745 A64 1.26031 0.00001 0.00000 -0.01015 -0.01014 1.25017 D1 -0.05694 -0.00001 0.00000 -0.00200 -0.00201 -0.05895 D2 2.85467 -0.00009 0.00000 -0.00105 -0.00105 2.85362 D3 -2.94216 0.00004 0.00000 -0.00194 -0.00194 -2.94410 D4 -0.03055 -0.00003 0.00000 -0.00098 -0.00099 -0.03153 D5 0.06213 0.00000 0.00000 0.00071 0.00072 0.06285 D6 2.74858 0.00006 0.00000 -0.00183 -0.00183 2.74675 D7 -1.83498 -0.00002 0.00000 0.00097 0.00097 -1.83401 D8 -1.95865 0.00003 0.00000 -0.00389 -0.00389 -1.96254 D9 2.94569 -0.00006 0.00000 0.00060 0.00061 2.94630 D10 -0.65105 0.00000 0.00000 -0.00194 -0.00194 -0.65299 D11 1.04858 -0.00008 0.00000 0.00086 0.00086 1.04944 D12 0.92491 -0.00003 0.00000 -0.00400 -0.00400 0.92091 D13 0.57772 0.00002 0.00000 -0.00245 -0.00245 0.57527 D14 -2.98042 0.00003 0.00000 -0.00116 -0.00116 -2.98158 D15 -1.00108 -0.00002 0.00000 0.00023 0.00024 -1.00084 D16 -0.92640 -0.00004 0.00000 -0.00329 -0.00329 -0.92968 D17 -1.42568 0.00003 0.00000 0.00886 0.00883 -1.41685 D18 -2.79511 -0.00005 0.00000 -0.00147 -0.00147 -2.79658 D19 -0.07007 -0.00004 0.00000 -0.00018 -0.00018 -0.07025 D20 1.90927 -0.00009 0.00000 0.00121 0.00122 1.91049 D21 1.98395 -0.00011 0.00000 -0.00231 -0.00230 1.98165 D22 1.48467 -0.00004 0.00000 0.00984 0.00982 1.49448 D23 -0.83900 -0.00003 0.00000 0.00737 0.00738 -0.83163 D24 1.34717 -0.00071 0.00000 0.00759 0.00760 1.35477 D25 0.92631 0.00001 0.00000 0.00720 0.00720 0.93351 D26 -1.35007 0.00005 0.00000 0.00567 0.00567 -1.34439 D27 1.40416 -0.00009 0.00000 0.00026 0.00026 1.40442 D28 -0.87221 -0.00005 0.00000 -0.00128 -0.00126 -0.87348 D29 -2.34740 0.00001 0.00000 0.01585 0.01586 -2.33154 D30 2.06202 0.00010 0.00000 0.01166 0.01166 2.07368 D31 -0.31333 0.00000 0.00000 0.01093 0.01097 -0.30236 D32 1.35654 -0.00004 0.00000 0.00765 0.00766 1.36420 D33 1.20488 -0.00003 0.00000 0.00773 0.00773 1.21261 D34 -0.05983 -0.00001 0.00000 -0.00878 -0.00878 -0.06861 D35 -0.47917 -0.00001 0.00000 -0.00665 -0.00665 -0.48582 D36 -0.04501 -0.00001 0.00000 -0.01197 -0.01196 -0.05697 D37 -1.70208 0.00000 0.00000 -0.00414 -0.00414 -1.70622 D38 2.01298 0.00005 0.00000 -0.00766 -0.00766 2.00532 D39 -0.14669 0.00001 0.00000 -0.01337 -0.01339 -0.16008 D40 -0.56602 0.00000 0.00000 -0.01125 -0.01126 -0.57728 D41 -0.13187 0.00001 0.00000 -0.01657 -0.01657 -0.14844 D42 -1.78894 0.00002 0.00000 -0.00874 -0.00875 -1.79769 D43 1.92612 0.00007 0.00000 -0.01226 -0.01227 1.91385 D44 0.39418 0.00004 0.00000 -0.00685 -0.00685 0.38733 D45 -0.02515 0.00003 0.00000 -0.00472 -0.00472 -0.02987 D46 0.40900 0.00004 0.00000 -0.01004 -0.01003 0.39897 D47 -1.24807 0.00005 0.00000 -0.00221 -0.00221 -1.25028 D48 2.46699 0.00010 0.00000 -0.00573 -0.00573 2.46126 D49 1.69664 0.00021 0.00000 -0.00466 -0.00467 1.69197 D50 1.27730 0.00020 0.00000 -0.00253 -0.00254 1.27476 D51 1.71146 0.00021 0.00000 -0.00785 -0.00785 1.70361 D52 0.05439 0.00022 0.00000 -0.00002 -0.00003 0.05436 D53 -2.51373 0.00027 0.00000 -0.00355 -0.00355 -2.51729 D54 -2.00740 0.00001 0.00000 -0.00959 -0.00959 -2.01699 D55 -2.42674 0.00001 0.00000 -0.00746 -0.00746 -2.43420 D56 -1.99258 0.00001 0.00000 -0.01279 -0.01277 -2.00535 D57 2.63353 0.00003 0.00000 -0.00496 -0.00495 2.62858 D58 0.06541 0.00007 0.00000 -0.00848 -0.00848 0.05693 D59 2.83518 0.00047 0.00000 0.00342 0.00343 2.83860 D60 2.52305 0.00027 0.00000 0.00468 0.00469 2.52774 D61 2.67127 0.00075 0.00000 -0.00035 -0.00035 2.67091 D62 -1.35270 0.00062 0.00000 0.00532 0.00531 -1.34739 D63 1.24252 0.00023 0.00000 -0.00038 -0.00038 1.24214 D64 1.07346 0.00003 0.00000 0.00870 0.00871 1.08216 D65 1.24747 0.00003 0.00000 0.00558 0.00557 1.25305 D66 1.35915 0.00004 0.00000 0.00907 0.00907 1.36822 D67 -1.00980 0.00005 0.00000 0.00957 0.00958 -1.00022 D68 2.66440 0.00008 0.00000 0.00638 0.00639 2.67079 D69 3.08600 0.00004 0.00000 0.00358 0.00358 3.08958 D70 -1.12512 0.00029 0.00000 0.00381 0.00381 -1.12131 D71 0.99694 0.00015 0.00000 0.00366 0.00366 1.00060 D72 -1.49057 -0.00010 0.00000 0.00827 0.00828 -1.48229 D73 0.64488 0.00000 0.00000 0.00899 0.00899 0.65388 D74 2.73481 -0.00009 0.00000 0.00872 0.00874 2.74355 D75 -1.04675 0.00007 0.00000 -0.00092 -0.00088 -1.04764 D76 1.08755 0.00012 0.00000 -0.00017 -0.00015 1.08740 D77 -3.08557 0.00003 0.00000 -0.00048 -0.00047 -3.08603 Item Value Threshold Converged? Maximum Force 0.002009 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.035121 0.001800 NO RMS Displacement 0.007110 0.001200 NO Predicted change in Energy=-8.755053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222658 1.450029 0.009656 2 1 0 -2.219193 1.470005 -0.388167 3 6 0 -0.414575 0.346889 -0.267313 4 1 0 -0.840296 -0.467253 -0.823395 5 6 0 -0.675779 2.604827 0.507210 6 1 0 -1.265362 3.500487 0.548137 7 1 0 0.128356 2.556498 1.215024 8 6 0 0.942063 0.385429 -0.090588 9 1 0 1.379063 0.971251 0.692052 10 1 0 1.554627 -0.421113 -0.447840 11 6 0 0.713754 3.189869 -1.015380 12 6 0 1.508819 2.145572 -1.430059 13 1 0 1.133698 3.895992 -0.324613 14 1 0 2.489513 2.044490 -1.016521 15 8 0 -0.246423 3.723975 -1.908144 16 8 0 1.458696 1.626371 -2.721296 17 6 0 0.324910 4.593460 -2.919665 18 1 0 -0.491014 4.888930 -3.561494 19 1 0 0.762387 5.474395 -2.463664 20 1 0 1.077728 4.068974 -3.488915 21 6 0 0.224798 1.113075 -3.274449 22 1 0 0.085687 0.083910 -2.979782 23 1 0 -0.615740 1.706307 -2.961328 24 1 0 0.344084 1.164473 -4.346470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073194 0.000000 3 C 1.395216 2.129001 0.000000 4 H 2.125122 2.417384 1.073914 0.000000 5 C 1.371202 2.114628 2.401333 3.351902 0.000000 6 H 2.120416 2.430909 3.366598 4.219567 1.073075 7 H 2.121891 3.043300 2.715597 3.773129 1.072366 8 C 2.414423 3.355354 1.368643 2.107339 2.810784 9 H 2.732004 3.789865 2.127756 3.048184 2.631561 10 H 3.379909 4.221564 2.121361 2.424629 3.878549 11 C 2.797755 3.457385 3.148851 3.978249 2.142745 12 C 3.165048 3.929377 2.878660 3.565563 2.955739 13 H 3.412754 4.139002 3.872540 4.814909 2.373446 14 H 3.897003 4.785057 3.446286 4.175377 3.557359 15 O 3.130786 3.358948 3.758366 4.369869 2.696437 16 O 3.831300 4.358304 3.341893 3.642891 3.992069 17 C 4.566952 4.757827 5.061143 5.600256 4.086503 18 H 5.011432 4.974500 5.611381 6.025602 4.669648 19 H 5.123791 5.406722 5.700922 6.368850 4.373652 20 H 4.938689 5.219096 5.143889 5.600104 4.602991 21 C 3.604721 3.798831 3.168391 3.104759 4.163809 22 H 3.537624 3.734996 2.770723 2.410649 4.369664 23 H 3.043152 3.041062 3.024268 3.057048 3.583532 24 H 4.638109 4.725664 4.228891 4.059229 5.164586 6 7 8 9 10 6 H 0.000000 7 H 1.810608 0.000000 8 C 3.870954 2.660880 0.000000 9 H 3.662066 2.085851 1.070833 0.000000 10 H 4.931861 3.696692 1.073952 1.807998 0.000000 11 C 2.541254 2.391350 2.961798 2.877538 3.750781 12 C 3.666761 3.011811 2.283308 2.428831 2.748586 13 H 2.583333 2.274960 3.523571 3.106111 4.339328 14 H 4.320551 3.288922 2.450395 2.303077 2.697519 15 O 2.668614 3.355241 3.982700 4.120766 4.749529 16 O 4.649946 4.257882 2.954229 3.476560 3.061045 17 C 3.968527 4.613405 5.108041 5.222656 5.724340 18 H 4.406411 5.351540 5.863652 6.077668 6.486605 19 H 4.132677 4.738023 5.617949 5.533275 6.280781 20 H 4.702238 5.031495 5.013535 5.212214 5.443937 21 C 4.746839 4.716793 3.343787 4.133470 3.480215 22 H 5.093579 4.869487 3.028487 3.992814 2.970448 23 H 3.994676 4.326479 3.523155 4.226906 3.943860 24 H 5.657248 5.737115 4.367724 5.147351 4.379361 11 12 13 14 15 11 C 0.000000 12 C 1.376460 0.000000 13 H 1.073370 2.103972 0.000000 14 H 2.113105 1.069108 2.396879 0.000000 15 O 1.415711 2.408485 2.107580 3.331817 0.000000 16 O 2.430970 1.392615 3.316760 2.035600 2.822870 17 C 2.397409 3.100439 2.806224 3.847689 1.451069 18 H 3.289525 4.008536 3.755398 4.842651 2.037280 19 H 2.705356 3.564627 2.684169 4.103832 2.095297 20 H 2.650223 2.850299 3.169521 3.493481 2.090750 21 C 3.107337 2.473163 4.155991 3.330872 2.984231 22 H 3.728314 2.945742 4.762375 3.671055 3.809039 23 H 2.784821 2.655465 3.848055 3.679571 2.305771 24 H 3.915999 3.290079 4.925446 4.057814 3.584018 16 17 18 19 20 16 O 0.000000 17 C 3.182521 0.000000 18 H 3.892505 1.079342 0.000000 19 H 3.918994 1.084144 1.766073 0.000000 20 H 2.588568 1.079753 1.771595 1.767990 0.000000 21 C 1.446359 3.499853 3.853811 4.468499 3.083962 22 H 2.081143 4.516291 4.874339 5.457254 4.138127 23 H 2.089807 3.036810 3.241118 4.042944 2.954383 24 H 2.024080 3.714040 3.896814 4.721797 3.116049 21 22 23 24 21 C 0.000000 22 H 1.079519 0.000000 23 H 1.075394 1.767629 0.000000 24 H 1.079861 1.761312 1.770160 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.680505 1.031314 0.907767 2 1 0 1.549712 1.217742 1.956521 3 6 0 2.175452 -0.209856 0.506328 4 1 0 2.459228 -0.913141 1.266692 5 6 0 1.091556 1.871894 -0.001496 6 1 0 0.556487 2.737206 0.339717 7 1 0 1.479557 1.940648 -0.998841 8 6 0 2.061365 -0.647073 -0.785573 9 1 0 2.093647 0.041615 -1.604931 10 1 0 2.316325 -1.659908 -1.035643 11 6 0 -0.562921 0.725104 -0.735615 12 6 0 -0.201026 -0.557344 -1.080582 13 1 0 -0.677079 1.443269 -1.525128 14 1 0 0.001657 -0.780841 -2.106232 15 8 0 -1.404522 0.927806 0.384589 16 8 0 -0.680653 -1.681489 -0.413024 17 6 0 -2.800300 0.631703 0.120529 18 1 0 -3.322052 0.772036 1.054906 19 1 0 -3.201442 1.311894 -0.622300 20 1 0 -2.913556 -0.385969 -0.222083 21 6 0 -0.491915 -1.843365 1.011802 22 1 0 0.474781 -2.280653 1.210900 23 1 0 -0.586962 -0.902525 1.523914 24 1 0 -1.265192 -2.526182 1.331025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7327281 1.1692456 0.9038237 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.0626672856 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083851235 A.U. after 11 cycles Convg = 0.5091D-08 -V/T = 2.0025 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 -0.000324101 0.000032285 -0.000156897 2 1 0.000027560 0.000021097 -0.000070664 3 6 -0.000115472 -0.000171569 0.000069144 4 1 0.000046149 0.000103284 -0.000186568 5 6 0.000000348 0.000110461 0.000339811 6 1 0.000038096 -0.000181274 0.000224332 7 1 0.000076160 0.000007975 0.000023566 8 6 0.000080774 0.000143677 0.000062620 9 1 0.000026593 -0.000015937 0.000229710 10 1 0.000160790 0.000003279 -0.000040538 11 6 -0.000289943 -0.000019360 0.000130532 12 6 0.000029627 0.000569985 -0.000228882 13 1 0.000321291 0.000230700 -0.000232497 14 1 -0.000161025 -0.000143799 -0.000033307 15 8 -0.000305862 -0.000269762 0.000014743 16 8 0.000305942 0.000082007 0.000060051 17 6 0.000154498 -0.000302610 0.000113547 18 1 0.000011098 0.000042708 0.000019497 19 1 0.000098233 -0.000068447 -0.000028009 20 1 0.000085398 -0.000425119 0.000011035 21 6 -0.000169719 0.000124480 0.000040990 22 1 0.000044015 -0.000030761 -0.000077653 23 1 -0.000076654 0.000054111 -0.000318465 24 1 -0.000063795 0.000102589 0.000033902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569985 RMS 0.000170221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001735338 RMS 0.000217277 Search for a saddle point. Step number 81 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04481 0.00077 0.00237 0.00388 0.00534 Eigenvalues --- 0.00716 0.01272 0.01378 0.01673 0.01734 Eigenvalues --- 0.01931 0.02104 0.02335 0.02482 0.02804 Eigenvalues --- 0.03280 0.03699 0.04150 0.04659 0.05229 Eigenvalues --- 0.06406 0.06829 0.06885 0.07695 0.08252 Eigenvalues --- 0.08822 0.09592 0.09741 0.10525 0.10708 Eigenvalues --- 0.11204 0.12187 0.12601 0.13295 0.14074 Eigenvalues --- 0.14581 0.15031 0.15480 0.16411 0.17565 Eigenvalues --- 0.21126 0.22157 0.27448 0.28988 0.29790 Eigenvalues --- 0.30017 0.30475 0.31047 0.32262 0.33434 Eigenvalues --- 0.34101 0.34942 0.37555 0.37861 0.39449 Eigenvalues --- 0.39777 0.39954 0.40312 0.40510 0.41090 Eigenvalues --- 0.42330 0.44009 0.46216 0.49119 0.71469 Eigenvalues --- 2.30772 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.45668 -0.33043 -0.32355 -0.25438 -0.23373 D6 D10 D57 D18 R15 1 -0.21855 -0.16232 -0.14428 0.13792 -0.13544 RFO step: Lambda0=6.152578145D-09 Lambda=-1.14311998D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488269 RMS(Int)= 0.00001488 Iteration 2 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02804 0.00000 0.00000 0.00001 0.00001 2.02805 R2 2.63658 0.00014 0.00000 -0.00018 -0.00018 2.63640 R3 2.59120 0.00022 0.00000 0.00036 0.00037 2.59156 R4 2.02940 0.00000 0.00000 0.00000 0.00000 2.02941 R5 2.58636 0.00017 0.00000 -0.00026 -0.00025 2.58611 R6 2.02782 -0.00020 0.00000 -0.00100 -0.00099 2.02682 R7 2.02648 0.00005 0.00000 0.00002 0.00002 2.02650 R8 4.04920 0.00000 0.00000 -0.00283 -0.00283 4.04637 R9 4.48516 0.00006 0.00000 0.00193 0.00193 4.48710 R10 4.80227 0.00018 0.00000 -0.00336 -0.00336 4.79891 R11 4.51900 0.00002 0.00000 -0.00266 -0.00266 4.51634 R12 2.02358 0.00015 0.00000 0.00037 0.00037 2.02395 R13 2.02948 0.00014 0.00000 0.00040 0.00039 2.02987 R14 4.31483 -0.00012 0.00000 0.00388 0.00389 4.31871 R15 4.63058 -0.00008 0.00000 -0.00062 -0.00062 4.62996 R16 6.65780 0.00027 0.00000 0.02690 0.02689 6.68469 R17 4.58983 0.00009 0.00000 0.00129 0.00129 4.59111 R18 5.19407 -0.00007 0.00000 0.00437 0.00438 5.19845 R19 2.60113 -0.00059 0.00000 -0.00047 -0.00047 2.60066 R20 2.02837 0.00015 0.00000 0.00071 0.00072 2.02909 R21 2.67531 -0.00050 0.00000 0.00101 0.00101 2.67632 R22 2.02032 -0.00008 0.00000 -0.00074 -0.00074 2.01958 R23 2.63166 -0.00005 0.00000 -0.00097 -0.00097 2.63069 R24 2.74212 -0.00039 0.00000 0.00001 0.00001 2.74214 R25 2.73322 0.00008 0.00000 0.00030 0.00030 2.73352 R26 2.03966 -0.00001 0.00000 0.00003 0.00003 2.03969 R27 2.04874 -0.00003 0.00000 0.00000 0.00000 2.04874 R28 2.04044 0.00026 0.00000 -0.00006 -0.00006 2.04038 R29 2.04000 0.00000 0.00000 -0.00017 -0.00017 2.03982 R30 2.03220 -0.00011 0.00000 -0.00102 -0.00101 2.03119 R31 2.04064 -0.00004 0.00000 0.00002 0.00002 2.04066 A1 2.07024 -0.00001 0.00000 -0.00006 -0.00006 2.07018 A2 2.08194 0.00001 0.00000 -0.00016 -0.00015 2.08179 A3 2.10240 -0.00001 0.00000 0.00014 0.00013 2.10253 A4 2.06303 0.00000 0.00000 0.00014 0.00014 2.06317 A5 2.12493 0.00002 0.00000 0.00033 0.00033 2.12526 A6 2.07277 -0.00004 0.00000 -0.00036 -0.00036 2.07241 A7 2.09168 0.00001 0.00000 -0.00039 -0.00038 2.09130 A8 2.09511 0.00011 0.00000 -0.00040 -0.00040 2.09472 A9 1.80363 -0.00023 0.00000 0.00138 0.00137 1.80501 A10 2.25886 -0.00019 0.00000 0.00077 0.00076 2.25961 A11 2.00915 -0.00009 0.00000 0.00026 0.00026 2.00940 A12 1.54898 0.00009 0.00000 0.00184 0.00184 1.55082 A13 1.24945 0.00000 0.00000 -0.00160 -0.00160 1.24785 A14 2.11098 0.00002 0.00000 0.00069 0.00069 2.11167 A15 2.09587 0.00008 0.00000 0.00098 0.00098 2.09685 A16 1.76399 -0.00009 0.00000 -0.00155 -0.00155 1.76244 A17 2.20961 -0.00009 0.00000 -0.00140 -0.00141 2.20820 A18 1.00873 -0.00008 0.00000 0.00016 0.00017 1.00890 A19 2.00557 -0.00009 0.00000 -0.00072 -0.00072 2.00485 A20 1.21115 0.00009 0.00000 0.00048 0.00049 1.21164 A21 2.17836 0.00004 0.00000 -0.00546 -0.00546 2.17290 A22 1.59337 -0.00006 0.00000 -0.00155 -0.00155 1.59182 A23 1.83663 0.00007 0.00000 0.00382 0.00381 1.84044 A24 0.85362 -0.00002 0.00000 -0.00364 -0.00363 0.84998 A25 1.28439 -0.00003 0.00000 -0.00387 -0.00387 1.28052 A26 1.96222 0.00030 0.00000 0.00115 0.00114 1.96336 A27 1.68231 0.00016 0.00000 -0.00041 -0.00041 1.68190 A28 0.74937 -0.00007 0.00000 0.00039 0.00039 0.74976 A29 2.38610 0.00023 0.00000 0.00077 0.00075 2.38685 A30 1.39828 -0.00003 0.00000 0.00391 0.00391 1.40219 A31 1.38337 0.00040 0.00000 -0.00245 -0.00244 1.38093 A32 1.79409 0.00028 0.00000 0.00310 0.00310 1.79719 A33 1.23426 0.00001 0.00000 0.00040 0.00040 1.23466 A34 2.12007 0.00026 0.00000 -0.00117 -0.00118 2.11889 A35 2.05669 0.00003 0.00000 -0.00031 -0.00032 2.05637 A36 2.08060 -0.00071 0.00000 0.00054 0.00054 2.08114 A37 2.00754 0.00049 0.00000 -0.00205 -0.00205 2.00549 A38 1.83873 -0.00003 0.00000 -0.00114 -0.00115 1.83758 A39 1.82099 0.00011 0.00000 0.00111 0.00111 1.82211 A40 0.70312 0.00003 0.00000 -0.00056 -0.00057 0.70255 A41 1.64360 -0.00003 0.00000 -0.00256 -0.00256 1.64104 A42 1.22954 0.00003 0.00000 -0.00031 -0.00031 1.22924 A43 2.24969 0.00014 0.00000 0.00153 0.00154 2.25123 A44 2.22741 0.00000 0.00000 -0.00139 -0.00140 2.22602 A45 1.32657 -0.00002 0.00000 -0.00360 -0.00360 1.32297 A46 1.55458 0.00012 0.00000 0.00245 0.00246 1.55704 A47 2.07721 0.00006 0.00000 0.00081 0.00081 2.07803 A48 2.14290 -0.00011 0.00000 0.00062 0.00061 2.14351 A49 1.93522 0.00000 0.00000 -0.00042 -0.00042 1.93480 A50 1.98080 -0.00174 0.00000 -0.00009 -0.00009 1.98070 A51 2.11486 0.00001 0.00000 0.00099 0.00098 2.11585 A52 1.85554 0.00013 0.00000 0.00000 0.00000 1.85554 A53 1.93111 0.00015 0.00000 0.00007 0.00007 1.93118 A54 1.92939 -0.00058 0.00000 -0.00055 -0.00055 1.92885 A55 1.90998 0.00006 0.00000 -0.00005 -0.00005 1.90993 A56 1.92466 0.00012 0.00000 0.00051 0.00051 1.92517 A57 1.91251 0.00012 0.00000 0.00003 0.00003 1.91254 A58 1.92184 -0.00004 0.00000 -0.00024 -0.00025 1.92158 A59 1.93871 0.00005 0.00000 0.00019 0.00021 1.93892 A60 1.84267 0.00004 0.00000 -0.00046 -0.00046 1.84221 A61 1.92379 0.00007 0.00000 0.00012 0.00012 1.92391 A62 1.90773 0.00001 0.00000 0.00040 0.00040 1.90813 A63 1.92745 -0.00012 0.00000 -0.00003 -0.00003 1.92742 A64 1.25017 0.00001 0.00000 -0.00616 -0.00616 1.24401 D1 -0.05895 0.00000 0.00000 -0.00047 -0.00047 -0.05942 D2 2.85362 -0.00007 0.00000 0.00006 0.00006 2.85368 D3 -2.94410 0.00005 0.00000 -0.00008 -0.00008 -2.94417 D4 -0.03153 -0.00002 0.00000 0.00045 0.00045 -0.03108 D5 0.06285 0.00001 0.00000 -0.00002 -0.00002 0.06283 D6 2.74675 0.00006 0.00000 -0.00125 -0.00125 2.74550 D7 -1.83401 -0.00005 0.00000 -0.00062 -0.00062 -1.83462 D8 -1.96254 0.00004 0.00000 -0.00341 -0.00341 -1.96595 D9 2.94630 -0.00004 0.00000 -0.00040 -0.00041 2.94589 D10 -0.65299 0.00001 0.00000 -0.00163 -0.00163 -0.65462 D11 1.04944 -0.00010 0.00000 -0.00100 -0.00100 1.04844 D12 0.92091 -0.00002 0.00000 -0.00379 -0.00379 0.91711 D13 0.57527 0.00003 0.00000 -0.00255 -0.00255 0.57272 D14 -2.98158 0.00003 0.00000 -0.00006 -0.00006 -2.98164 D15 -1.00084 -0.00002 0.00000 -0.00030 -0.00030 -1.00114 D16 -0.92968 -0.00006 0.00000 -0.00292 -0.00292 -0.93260 D17 -1.41685 0.00002 0.00000 0.00445 0.00444 -1.41241 D18 -2.79658 -0.00004 0.00000 -0.00195 -0.00196 -2.79854 D19 -0.07025 -0.00004 0.00000 0.00054 0.00054 -0.06971 D20 1.91049 -0.00009 0.00000 0.00029 0.00030 1.91079 D21 1.98165 -0.00013 0.00000 -0.00233 -0.00232 1.97932 D22 1.49448 -0.00004 0.00000 0.00505 0.00504 1.49952 D23 -0.83163 -0.00003 0.00000 0.00564 0.00565 -0.82598 D24 1.35477 -0.00063 0.00000 0.00652 0.00652 1.36129 D25 0.93351 0.00000 0.00000 0.00448 0.00448 0.93798 D26 -1.34439 0.00008 0.00000 0.00376 0.00376 -1.34063 D27 1.40442 -0.00006 0.00000 0.00067 0.00067 1.40509 D28 -0.87348 0.00002 0.00000 -0.00005 -0.00004 -0.87352 D29 -2.33154 -0.00002 0.00000 0.00901 0.00901 -2.32253 D30 2.07368 0.00002 0.00000 0.00562 0.00563 2.07931 D31 -0.30236 0.00004 0.00000 0.00799 0.00801 -0.29436 D32 1.36420 -0.00005 0.00000 0.00450 0.00450 1.36870 D33 1.21261 -0.00005 0.00000 0.00401 0.00400 1.21661 D34 -0.06861 0.00003 0.00000 -0.00565 -0.00565 -0.07426 D35 -0.48582 -0.00001 0.00000 -0.00472 -0.00472 -0.49054 D36 -0.05697 0.00000 0.00000 -0.00807 -0.00807 -0.06504 D37 -1.70622 -0.00001 0.00000 -0.00282 -0.00282 -1.70904 D38 2.00532 0.00008 0.00000 -0.00474 -0.00474 2.00057 D39 -0.16008 0.00004 0.00000 -0.00915 -0.00916 -0.16924 D40 -0.57728 0.00001 0.00000 -0.00823 -0.00823 -0.58551 D41 -0.14844 0.00002 0.00000 -0.01158 -0.01158 -0.16001 D42 -1.79769 0.00000 0.00000 -0.00632 -0.00632 -1.80401 D43 1.91385 0.00009 0.00000 -0.00825 -0.00825 1.90560 D44 0.38733 0.00007 0.00000 -0.00422 -0.00422 0.38311 D45 -0.02987 0.00004 0.00000 -0.00329 -0.00329 -0.03316 D46 0.39897 0.00005 0.00000 -0.00664 -0.00664 0.39234 D47 -1.25028 0.00004 0.00000 -0.00139 -0.00139 -1.25167 D48 2.46126 0.00012 0.00000 -0.00331 -0.00331 2.45795 D49 1.69197 0.00023 0.00000 -0.00228 -0.00229 1.68968 D50 1.27476 0.00019 0.00000 -0.00136 -0.00136 1.27341 D51 1.70361 0.00020 0.00000 -0.00471 -0.00471 1.69891 D52 0.05436 0.00019 0.00000 0.00055 0.00055 0.05491 D53 -2.51729 0.00028 0.00000 -0.00138 -0.00138 -2.51867 D54 -2.01699 0.00005 0.00000 -0.00634 -0.00634 -2.02333 D55 -2.43420 0.00002 0.00000 -0.00541 -0.00541 -2.43961 D56 -2.00535 0.00003 0.00000 -0.00876 -0.00876 -2.01411 D57 2.62858 0.00001 0.00000 -0.00351 -0.00351 2.62507 D58 0.05693 0.00010 0.00000 -0.00543 -0.00543 0.05150 D59 2.83860 0.00041 0.00000 0.00666 0.00666 2.84527 D60 2.52774 0.00029 0.00000 0.00846 0.00846 2.53620 D61 2.67091 0.00066 0.00000 0.00351 0.00351 2.67443 D62 -1.34739 0.00057 0.00000 0.00803 0.00802 -1.33937 D63 1.24214 0.00027 0.00000 0.00459 0.00459 1.24673 D64 1.08216 0.00003 0.00000 0.00452 0.00453 1.08669 D65 1.25305 0.00003 0.00000 0.00291 0.00291 1.25596 D66 1.36822 0.00009 0.00000 0.00543 0.00543 1.37365 D67 -1.00022 0.00005 0.00000 0.00470 0.00470 -0.99552 D68 2.67079 0.00011 0.00000 0.00259 0.00259 2.67338 D69 3.08958 0.00003 0.00000 0.00342 0.00342 3.09300 D70 -1.12131 0.00026 0.00000 0.00340 0.00340 -1.11791 D71 1.00060 0.00012 0.00000 0.00312 0.00312 1.00372 D72 -1.48229 -0.00008 0.00000 0.00596 0.00597 -1.47632 D73 0.65388 0.00001 0.00000 0.00608 0.00608 0.65996 D74 2.74355 -0.00009 0.00000 0.00587 0.00588 2.74943 D75 -1.04764 0.00007 0.00000 -0.00058 -0.00057 -1.04821 D76 1.08740 0.00010 0.00000 -0.00068 -0.00067 1.08673 D77 -3.08603 0.00007 0.00000 -0.00011 -0.00011 -3.08614 Item Value Threshold Converged? Maximum Force 0.001735 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.023082 0.001800 NO RMS Displacement 0.004884 0.001200 NO Predicted change in Energy=-5.731214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221888 1.445772 0.008553 2 1 0 -2.217891 1.462689 -0.390756 3 6 0 -0.410876 0.344151 -0.265418 4 1 0 -0.833889 -0.472172 -0.820371 5 6 0 -0.678458 2.603068 0.504613 6 1 0 -1.270280 3.496748 0.542625 7 1 0 0.123965 2.557693 1.214578 8 6 0 0.945304 0.385717 -0.086915 9 1 0 1.380929 0.975381 0.693870 10 1 0 1.560961 -0.419831 -0.441711 11 6 0 0.712622 3.189604 -1.013874 12 6 0 1.507512 2.146475 -1.430993 13 1 0 1.133692 3.895252 -0.322718 14 1 0 2.488523 2.044551 -1.019427 15 8 0 -0.246513 3.728137 -1.905951 16 8 0 1.455106 1.627337 -2.721612 17 6 0 0.328055 4.592680 -2.919883 18 1 0 -0.487908 4.894798 -3.558589 19 1 0 0.774601 5.470075 -2.465848 20 1 0 1.074367 4.061492 -3.491420 21 6 0 0.219850 1.117437 -3.275285 22 1 0 0.075022 0.090605 -2.975610 23 1 0 -0.618138 1.716157 -2.967655 24 1 0 0.342470 1.163024 -4.347205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073199 0.000000 3 C 1.395123 2.128882 0.000000 4 H 2.125128 2.417379 1.073917 0.000000 5 C 1.371396 2.114711 2.401511 3.352140 0.000000 6 H 2.119924 2.430342 3.366062 4.219067 1.072549 7 H 2.121835 3.043093 2.715918 3.773405 1.072376 8 C 2.414447 3.355293 1.368508 2.107003 2.811255 9 H 2.732322 3.790170 2.128203 3.048566 2.631779 10 H 3.380453 4.222109 2.122001 2.425166 3.879232 11 C 2.797970 3.458095 3.149450 3.979666 2.141245 12 C 3.164317 3.927886 2.878741 3.565436 2.955252 13 H 3.414447 4.141872 3.872892 4.815956 2.374469 14 H 3.896464 4.783736 3.444764 4.172762 3.558709 15 O 3.134625 3.363689 3.764269 4.377909 2.695028 16 O 3.827932 4.353264 3.340859 3.641724 3.989070 17 C 4.569584 4.761845 5.063813 5.604533 4.086417 18 H 5.015876 4.980701 5.617766 6.035057 4.668828 19 H 5.128708 5.414810 5.702836 6.372216 4.376614 20 H 4.936050 5.216020 5.141173 5.597326 4.600835 21 C 3.601389 3.792398 3.170975 3.108669 4.159529 22 H 3.524724 3.717732 2.765054 2.405804 4.357999 23 H 3.048842 3.043660 3.037670 3.073461 3.584257 24 H 4.636786 4.722154 4.230728 4.061556 5.162960 6 7 8 9 10 6 H 0.000000 7 H 1.810321 0.000000 8 C 3.870871 2.661947 0.000000 9 H 3.661841 2.086818 1.071026 0.000000 10 H 4.931980 3.697823 1.074161 1.807919 0.000000 11 C 2.539474 2.389942 2.962292 2.875032 3.751675 12 C 3.665315 3.013693 2.285365 2.429511 2.750902 13 H 2.585866 2.274179 3.522489 3.101649 4.337818 14 H 4.321745 3.293209 2.450068 2.303318 2.695794 15 O 2.664050 3.353340 3.987617 4.121323 4.755691 16 O 4.645177 4.258062 2.956881 3.477940 3.065950 17 C 3.967959 4.612655 5.109329 5.220403 5.725964 18 H 4.403022 5.349726 5.868426 6.077647 6.492925 19 H 4.138414 4.738231 5.615974 5.527543 6.277459 20 H 4.699981 5.031013 5.011849 5.209099 5.442404 21 C 4.738991 4.716184 3.350731 4.137931 3.491549 22 H 5.078348 4.862776 3.031343 3.994159 2.981477 23 H 3.989719 4.330124 3.537384 4.236955 3.961226 24 H 5.653111 5.738141 4.372377 5.150343 4.386688 11 12 13 14 15 11 C 0.000000 12 C 1.376210 0.000000 13 H 1.073749 2.103862 0.000000 14 H 2.113055 1.068718 2.397096 0.000000 15 O 1.416248 2.409117 2.107017 3.331788 0.000000 16 O 2.430706 1.392103 3.316842 2.034565 2.823857 17 C 2.397788 3.097068 2.807263 3.843478 1.451076 18 H 3.290066 4.007698 3.754936 4.840495 2.037298 19 H 2.704186 3.557303 2.683658 4.094372 2.095354 20 H 2.651280 2.846097 3.173615 3.489791 2.090349 21 C 3.106554 2.473542 4.155601 3.330963 2.984681 22 H 3.722732 2.943548 4.757516 3.670088 3.805153 23 H 2.785539 2.657987 3.848774 3.681682 2.305078 24 H 3.918562 3.290713 4.928245 4.056691 3.589766 16 17 18 19 20 16 O 0.000000 17 C 3.178493 0.000000 18 H 3.892574 1.079359 0.000000 19 H 3.910900 1.084146 1.766057 0.000000 20 H 2.581217 1.079721 1.771895 1.767983 0.000000 21 C 1.446517 3.495044 3.853523 4.461883 3.073170 22 H 2.081032 4.509525 4.872065 5.448667 4.127069 23 H 2.089682 3.028523 3.235726 4.035274 2.939303 24 H 2.023881 3.714835 3.903534 4.719844 3.109527 21 22 23 24 21 C 0.000000 22 H 1.079427 0.000000 23 H 1.074861 1.767188 0.000000 24 H 1.079873 1.761500 1.769712 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.681841 1.027295 0.909524 2 1 0 1.551721 1.209800 1.959056 3 6 0 2.177992 -0.211740 0.503326 4 1 0 2.463758 -0.917271 1.260861 5 6 0 1.090528 1.870367 0.003817 6 1 0 0.554744 2.733020 0.348963 7 1 0 1.478413 1.943973 -0.993237 8 6 0 2.063650 -0.644862 -0.789789 9 1 0 2.092077 0.046343 -1.607423 10 1 0 2.319643 -1.656529 -1.044385 11 6 0 -0.561702 0.726159 -0.735003 12 6 0 -0.201524 -0.556561 -1.079758 13 1 0 -0.675473 1.444245 -1.525158 14 1 0 0.000891 -0.781201 -2.104805 15 8 0 -1.406731 0.930626 0.382976 16 8 0 -0.680150 -1.679988 -0.411342 17 6 0 -2.800774 0.627909 0.117221 18 1 0 -3.325679 0.773720 1.049010 19 1 0 -3.202069 1.301018 -0.631952 20 1 0 -2.909097 -0.392692 -0.218094 21 6 0 -0.494476 -1.840227 1.014231 22 1 0 0.474868 -2.270121 1.216039 23 1 0 -0.598214 -0.900642 1.525841 24 1 0 -1.263751 -2.528800 1.330790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7349839 1.1678082 0.9038474 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.0584830612 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083858545 A.U. after 11 cycles Convg = 0.3925D-08 -V/T = 2.0025 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 -0.000356078 0.000204775 -0.000163713 2 1 0.000025938 0.000018650 -0.000083251 3 6 -0.000037794 -0.000309933 0.000110208 4 1 0.000017337 0.000095370 -0.000169648 5 6 0.000132997 -0.000353655 0.000367252 6 1 -0.000135774 0.000167085 0.000248479 7 1 0.000075782 0.000014193 0.000027434 8 6 0.000371449 0.000246567 0.000059134 9 1 -0.000114637 -0.000097835 0.000168928 10 1 -0.000029652 0.000070928 -0.000030138 11 6 -0.000369727 0.000707156 0.000068748 12 6 -0.000080581 0.000446301 -0.000238178 13 1 0.000269910 -0.000067175 -0.000295981 14 1 0.000071481 -0.000122777 0.000118771 15 8 -0.000292874 -0.000517239 0.000096918 16 8 0.000273181 -0.000039370 -0.000176875 17 6 0.000185170 -0.000305638 0.000180390 18 1 0.000032673 0.000018176 0.000002488 19 1 0.000092837 -0.000062319 -0.000028441 20 1 0.000082142 -0.000346690 -0.000025682 21 6 0.000201925 -0.000054586 -0.000061983 22 1 0.000026323 -0.000055256 -0.000130463 23 1 -0.000380749 0.000277951 -0.000102263 24 1 -0.000061277 0.000065322 0.000057867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707156 RMS 0.000210566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001761538 RMS 0.000213975 Search for a saddle point. Step number 82 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 68 70 71 73 74 75 76 77 78 79 80 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04484 0.00079 0.00248 0.00403 0.00514 Eigenvalues --- 0.00720 0.01268 0.01380 0.01667 0.01732 Eigenvalues --- 0.01929 0.02103 0.02324 0.02479 0.02802 Eigenvalues --- 0.03279 0.03698 0.04094 0.04641 0.05199 Eigenvalues --- 0.06400 0.06834 0.06883 0.07695 0.08260 Eigenvalues --- 0.08825 0.09587 0.09749 0.10526 0.10709 Eigenvalues --- 0.11204 0.12183 0.12612 0.13268 0.14073 Eigenvalues --- 0.14583 0.15023 0.15473 0.16398 0.17571 Eigenvalues --- 0.21109 0.22156 0.27440 0.29047 0.29799 Eigenvalues --- 0.30011 0.30467 0.31045 0.32279 0.33425 Eigenvalues --- 0.34102 0.34929 0.37555 0.37859 0.39449 Eigenvalues --- 0.39777 0.39954 0.40311 0.40511 0.41088 Eigenvalues --- 0.42312 0.44014 0.46215 0.49108 0.71253 Eigenvalues --- 2.30240 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.45549 -0.32915 -0.32537 -0.25612 -0.23467 D6 D10 D57 D18 R15 1 -0.21793 -0.16173 -0.14288 0.13899 -0.13592 RFO step: Lambda0=3.803186728D-08 Lambda=-1.19737009D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00647580 RMS(Int)= 0.00002709 Iteration 2 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.00001 0.00000 0.00000 0.00000 2.02806 R2 2.63640 0.00023 0.00000 0.00015 0.00016 2.63656 R3 2.59156 0.00012 0.00000 0.00018 0.00019 2.59175 R4 2.02941 0.00001 0.00000 0.00002 0.00002 2.02943 R5 2.58611 0.00018 0.00000 0.00029 0.00029 2.58640 R6 2.02682 0.00013 0.00000 0.00108 0.00109 2.02791 R7 2.02650 0.00004 0.00000 -0.00006 -0.00006 2.02644 R8 4.04637 0.00003 0.00000 -0.00302 -0.00303 4.04334 R9 4.48710 0.00003 0.00000 0.00184 0.00184 4.48894 R10 4.79891 0.00023 0.00000 -0.00279 -0.00279 4.79612 R11 4.51634 0.00003 0.00000 -0.00141 -0.00142 4.51492 R12 2.02395 0.00001 0.00000 -0.00033 -0.00033 2.02362 R13 2.02987 0.00002 0.00000 -0.00046 -0.00046 2.02941 R14 4.31871 -0.00013 0.00000 0.00265 0.00265 4.32137 R15 4.62996 -0.00003 0.00000 -0.00134 -0.00134 4.62861 R16 6.68469 0.00025 0.00000 0.03438 0.03437 6.71905 R17 4.59111 0.00010 0.00000 0.00292 0.00292 4.59403 R18 5.19845 -0.00011 0.00000 0.00382 0.00383 5.20228 R19 2.60066 -0.00036 0.00000 0.00118 0.00117 2.60183 R20 2.02909 -0.00010 0.00000 -0.00062 -0.00061 2.02848 R21 2.67632 -0.00067 0.00000 -0.00059 -0.00059 2.67573 R22 2.01958 0.00015 0.00000 0.00053 0.00053 2.02011 R23 2.63069 0.00018 0.00000 0.00006 0.00005 2.63074 R24 2.74214 -0.00035 0.00000 0.00027 0.00027 2.74241 R25 2.73352 0.00000 0.00000 0.00019 0.00019 2.73371 R26 2.03969 -0.00002 0.00000 -0.00004 -0.00004 2.03965 R27 2.04874 -0.00002 0.00000 -0.00002 -0.00002 2.04872 R28 2.04038 0.00024 0.00000 0.00000 0.00000 2.04037 R29 2.03982 0.00001 0.00000 -0.00016 -0.00016 2.03966 R30 2.03119 0.00028 0.00000 0.00128 0.00130 2.03249 R31 2.04066 -0.00006 0.00000 -0.00022 -0.00022 2.04045 A1 2.07018 0.00000 0.00000 0.00029 0.00029 2.07047 A2 2.08179 0.00002 0.00000 0.00054 0.00055 2.08233 A3 2.10253 -0.00003 0.00000 -0.00065 -0.00065 2.10188 A4 2.06317 -0.00002 0.00000 0.00005 0.00005 2.06323 A5 2.12526 0.00002 0.00000 0.00004 0.00004 2.12529 A6 2.07241 -0.00002 0.00000 0.00004 0.00004 2.07245 A7 2.09130 0.00006 0.00000 0.00035 0.00035 2.09165 A8 2.09472 0.00012 0.00000 -0.00071 -0.00071 2.09400 A9 1.80501 -0.00019 0.00000 0.00114 0.00114 1.80615 A10 2.25961 -0.00021 0.00000 -0.00015 -0.00016 2.25945 A11 2.00940 -0.00013 0.00000 -0.00034 -0.00035 2.00906 A12 1.55082 0.00005 0.00000 0.00268 0.00268 1.55350 A13 1.24785 0.00000 0.00000 -0.00158 -0.00157 1.24628 A14 2.11167 0.00000 0.00000 -0.00018 -0.00018 2.11149 A15 2.09685 0.00001 0.00000 -0.00066 -0.00066 2.09620 A16 1.76244 -0.00007 0.00000 -0.00171 -0.00171 1.76073 A17 2.20820 -0.00003 0.00000 -0.00114 -0.00115 2.20705 A18 1.00890 -0.00009 0.00000 0.00010 0.00011 1.00901 A19 2.00485 -0.00001 0.00000 0.00108 0.00108 2.00593 A20 1.21164 0.00008 0.00000 0.00230 0.00230 1.21394 A21 2.17290 0.00004 0.00000 -0.00615 -0.00614 2.16676 A22 1.59182 -0.00002 0.00000 -0.00085 -0.00085 1.59097 A23 1.84044 0.00006 0.00000 0.00464 0.00463 1.84507 A24 0.84998 -0.00002 0.00000 -0.00464 -0.00464 0.84535 A25 1.28052 0.00003 0.00000 -0.00437 -0.00437 1.27615 A26 1.96336 0.00025 0.00000 0.00094 0.00093 1.96428 A27 1.68190 0.00018 0.00000 0.00019 0.00020 1.68210 A28 0.74976 -0.00003 0.00000 0.00049 0.00049 0.75026 A29 2.38685 0.00025 0.00000 0.00098 0.00096 2.38782 A30 1.40219 0.00000 0.00000 0.00498 0.00499 1.40718 A31 1.38093 0.00038 0.00000 -0.00188 -0.00187 1.37906 A32 1.79719 0.00024 0.00000 0.00311 0.00310 1.80030 A33 1.23466 0.00000 0.00000 -0.00009 -0.00008 1.23458 A34 2.11889 0.00028 0.00000 -0.00066 -0.00066 2.11822 A35 2.05637 -0.00006 0.00000 -0.00262 -0.00262 2.05375 A36 2.08114 -0.00072 0.00000 -0.00033 -0.00033 2.08081 A37 2.00549 0.00062 0.00000 0.00103 0.00102 2.00651 A38 1.83758 -0.00005 0.00000 -0.00180 -0.00181 1.83577 A39 1.82211 0.00011 0.00000 0.00177 0.00178 1.82389 A40 0.70255 0.00001 0.00000 -0.00042 -0.00042 0.70213 A41 1.64104 -0.00004 0.00000 -0.00411 -0.00412 1.63692 A42 1.22924 0.00002 0.00000 0.00035 0.00036 1.22959 A43 2.25123 0.00011 0.00000 0.00225 0.00225 2.25348 A44 2.22602 -0.00004 0.00000 -0.00225 -0.00227 2.22375 A45 1.32297 0.00001 0.00000 -0.00330 -0.00330 1.31967 A46 1.55704 0.00010 0.00000 0.00314 0.00315 1.56019 A47 2.07803 0.00001 0.00000 -0.00037 -0.00036 2.07766 A48 2.14351 -0.00006 0.00000 0.00130 0.00129 2.14480 A49 1.93480 0.00002 0.00000 0.00002 0.00002 1.93482 A50 1.98070 -0.00176 0.00000 -0.00161 -0.00161 1.97909 A51 2.11585 -0.00004 0.00000 0.00064 0.00062 2.11646 A52 1.85554 0.00012 0.00000 0.00023 0.00023 1.85577 A53 1.93118 0.00013 0.00000 -0.00003 -0.00003 1.93115 A54 1.92885 -0.00045 0.00000 -0.00014 -0.00014 1.92871 A55 1.90993 0.00006 0.00000 0.00014 0.00014 1.91007 A56 1.92517 0.00007 0.00000 0.00007 0.00007 1.92523 A57 1.91254 0.00008 0.00000 -0.00025 -0.00025 1.91229 A58 1.92158 0.00000 0.00000 0.00056 0.00054 1.92213 A59 1.93892 0.00001 0.00000 -0.00001 0.00002 1.93894 A60 1.84221 0.00005 0.00000 -0.00011 -0.00011 1.84210 A61 1.92391 0.00006 0.00000 0.00048 0.00048 1.92439 A62 1.90813 -0.00004 0.00000 -0.00058 -0.00058 1.90755 A63 1.92742 -0.00008 0.00000 -0.00038 -0.00039 1.92703 A64 1.24401 0.00005 0.00000 -0.00811 -0.00811 1.23590 D1 -0.05942 -0.00001 0.00000 -0.00092 -0.00092 -0.06034 D2 2.85368 -0.00008 0.00000 -0.00027 -0.00027 2.85341 D3 -2.94417 0.00004 0.00000 -0.00180 -0.00180 -2.94598 D4 -0.03108 -0.00003 0.00000 -0.00115 -0.00115 -0.03223 D5 0.06283 -0.00002 0.00000 0.00012 0.00012 0.06294 D6 2.74550 0.00007 0.00000 -0.00170 -0.00170 2.74380 D7 -1.83462 -0.00002 0.00000 -0.00035 -0.00036 -1.83498 D8 -1.96595 0.00004 0.00000 -0.00461 -0.00460 -1.97055 D9 2.94589 -0.00007 0.00000 0.00097 0.00097 2.94686 D10 -0.65462 0.00001 0.00000 -0.00084 -0.00084 -0.65547 D11 1.04844 -0.00007 0.00000 0.00050 0.00050 1.04893 D12 0.91711 -0.00002 0.00000 -0.00375 -0.00375 0.91337 D13 0.57272 0.00006 0.00000 -0.00130 -0.00130 0.57142 D14 -2.98164 0.00002 0.00000 -0.00037 -0.00037 -2.98201 D15 -1.00114 -0.00003 0.00000 -0.00065 -0.00065 -1.00179 D16 -0.93260 -0.00004 0.00000 -0.00368 -0.00368 -0.93628 D17 -1.41241 0.00004 0.00000 0.00621 0.00620 -1.40621 D18 -2.79854 -0.00002 0.00000 -0.00065 -0.00065 -2.79918 D19 -0.06971 -0.00005 0.00000 0.00028 0.00028 -0.06943 D20 1.91079 -0.00010 0.00000 0.00000 0.00001 1.91079 D21 1.97932 -0.00011 0.00000 -0.00302 -0.00302 1.97630 D22 1.49952 -0.00003 0.00000 0.00687 0.00685 1.50637 D23 -0.82598 -0.00004 0.00000 0.00609 0.00610 -0.81988 D24 1.36129 -0.00067 0.00000 0.00623 0.00623 1.36753 D25 0.93798 0.00001 0.00000 0.00663 0.00663 0.94461 D26 -1.34063 0.00005 0.00000 0.00510 0.00510 -1.33553 D27 1.40509 -0.00010 0.00000 0.00078 0.00078 1.40587 D28 -0.87352 -0.00006 0.00000 -0.00076 -0.00075 -0.87427 D29 -2.32253 0.00002 0.00000 0.01304 0.01304 -2.30949 D30 2.07931 0.00009 0.00000 0.01051 0.01051 2.08982 D31 -0.29436 -0.00001 0.00000 0.00963 0.00965 -0.28470 D32 1.36870 -0.00007 0.00000 0.00609 0.00610 1.37480 D33 1.21661 -0.00004 0.00000 0.00596 0.00596 1.22257 D34 -0.07426 0.00000 0.00000 -0.00747 -0.00747 -0.08173 D35 -0.49054 0.00000 0.00000 -0.00572 -0.00572 -0.49626 D36 -0.06504 0.00001 0.00000 -0.01015 -0.01015 -0.07518 D37 -1.70904 0.00001 0.00000 -0.00385 -0.00385 -1.71289 D38 2.00057 0.00007 0.00000 -0.00579 -0.00579 1.99479 D39 -0.16924 0.00002 0.00000 -0.01098 -0.01099 -0.18022 D40 -0.58551 0.00002 0.00000 -0.00924 -0.00924 -0.59475 D41 -0.16001 0.00002 0.00000 -0.01366 -0.01366 -0.17367 D42 -1.80401 0.00002 0.00000 -0.00736 -0.00736 -1.81138 D43 1.90560 0.00008 0.00000 -0.00930 -0.00930 1.89630 D44 0.38311 0.00004 0.00000 -0.00615 -0.00615 0.37696 D45 -0.03316 0.00004 0.00000 -0.00440 -0.00440 -0.03756 D46 0.39234 0.00005 0.00000 -0.00883 -0.00882 0.38351 D47 -1.25167 0.00005 0.00000 -0.00253 -0.00253 -1.25419 D48 2.45795 0.00011 0.00000 -0.00446 -0.00447 2.45348 D49 1.68968 0.00016 0.00000 -0.00499 -0.00500 1.68468 D50 1.27341 0.00016 0.00000 -0.00325 -0.00325 1.27016 D51 1.69891 0.00017 0.00000 -0.00767 -0.00767 1.69123 D52 0.05491 0.00016 0.00000 -0.00137 -0.00138 0.05353 D53 -2.51867 0.00023 0.00000 -0.00331 -0.00332 -2.52198 D54 -2.02333 0.00006 0.00000 -0.00823 -0.00823 -2.03157 D55 -2.43961 0.00006 0.00000 -0.00648 -0.00648 -2.44609 D56 -2.01411 0.00007 0.00000 -0.01091 -0.01090 -2.02501 D57 2.62507 0.00006 0.00000 -0.00461 -0.00461 2.62047 D58 0.05150 0.00013 0.00000 -0.00655 -0.00655 0.04496 D59 2.84527 0.00039 0.00000 0.00625 0.00626 2.85152 D60 2.53620 0.00020 0.00000 0.00751 0.00751 2.54371 D61 2.67443 0.00065 0.00000 0.00332 0.00332 2.67775 D62 -1.33937 0.00049 0.00000 0.00740 0.00739 -1.33198 D63 1.24673 0.00020 0.00000 0.00312 0.00312 1.24985 D64 1.08669 0.00002 0.00000 0.00595 0.00595 1.09264 D65 1.25596 0.00002 0.00000 0.00327 0.00327 1.25923 D66 1.37365 0.00003 0.00000 0.00664 0.00664 1.38029 D67 -0.99552 0.00003 0.00000 0.00598 0.00599 -0.98953 D68 2.67338 0.00009 0.00000 0.00434 0.00434 2.67772 D69 3.09300 0.00001 0.00000 0.00807 0.00807 3.10107 D70 -1.11791 0.00022 0.00000 0.00836 0.00836 -1.10955 D71 1.00372 0.00011 0.00000 0.00793 0.00793 1.01165 D72 -1.47632 -0.00012 0.00000 0.00714 0.00714 -1.46918 D73 0.65996 -0.00004 0.00000 0.00813 0.00814 0.66809 D74 2.74943 -0.00010 0.00000 0.00761 0.00762 2.75704 D75 -1.04821 0.00007 0.00000 -0.00067 -0.00065 -1.04885 D76 1.08673 0.00012 0.00000 0.00037 0.00038 1.08711 D77 -3.08614 0.00006 0.00000 -0.00029 -0.00028 -3.08642 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.032134 0.001800 NO RMS Displacement 0.006480 0.001200 NO Predicted change in Energy=-5.964295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221027 1.440635 0.006302 2 1 0 -2.216319 1.453215 -0.394940 3 6 0 -0.405495 0.341118 -0.263096 4 1 0 -0.824678 -0.478590 -0.815983 5 6 0 -0.682025 2.600538 0.501372 6 1 0 -1.276730 3.493091 0.537052 7 1 0 0.118169 2.558087 1.213984 8 6 0 0.950353 0.388046 -0.082241 9 1 0 1.382269 0.982356 0.696842 10 1 0 1.568782 -0.416601 -0.433509 11 6 0 0.710067 3.189890 -1.012833 12 6 0 1.505461 2.147625 -1.433185 13 1 0 1.133761 3.892665 -0.320856 14 1 0 2.487633 2.046413 -1.023487 15 8 0 -0.247260 3.731952 -1.904221 16 8 0 1.450551 1.627458 -2.723316 17 6 0 0.332541 4.592082 -2.919131 18 1 0 -0.482699 4.905145 -3.553435 19 1 0 0.791606 5.463091 -2.465314 20 1 0 1.070015 4.053459 -3.495163 21 6 0 0.213532 1.121258 -3.276707 22 1 0 0.061159 0.097496 -2.970653 23 1 0 -0.621978 1.728149 -2.976023 24 1 0 0.339455 1.158263 -4.348458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073201 0.000000 3 C 1.395208 2.129138 0.000000 4 H 2.125246 2.417812 1.073927 0.000000 5 C 1.371494 2.115132 2.401221 3.352135 0.000000 6 H 2.120702 2.431569 3.366634 4.220107 1.073125 7 H 2.121472 3.042896 2.714948 3.772418 1.072347 8 C 2.414679 3.355619 1.368662 2.107172 2.810762 9 H 2.732035 3.789925 2.128090 3.048543 2.630215 10 H 3.380205 4.221929 2.121543 2.424619 3.878564 11 C 2.797795 3.458550 3.149935 3.981450 2.139644 12 C 3.163178 3.925787 2.878251 3.564757 2.955121 13 H 3.415335 4.144809 3.871193 4.815445 2.375443 14 H 3.896356 4.782690 3.443315 4.170144 3.560756 15 O 3.138225 3.368645 3.770423 4.387065 2.693696 16 O 3.824009 4.347140 3.339500 3.640058 3.986650 17 C 4.572019 4.766625 5.066549 5.610179 4.086005 18 H 5.021921 4.989724 5.626956 6.049396 4.668234 19 H 5.132225 5.423391 5.702405 6.374656 4.378016 20 H 4.933151 5.212738 5.138566 5.595296 4.599230 21 C 3.596958 3.784039 3.173903 3.113287 4.155018 22 H 3.508601 3.695832 2.758257 2.399830 4.344250 23 H 3.055452 3.046227 3.054619 3.094601 3.585659 24 H 4.634519 4.716914 4.232358 4.063603 5.161825 6 7 8 9 10 6 H 0.000000 7 H 1.810584 0.000000 8 C 3.871011 2.661166 0.000000 9 H 3.660546 2.085261 1.070852 0.000000 10 H 4.931999 3.696928 1.073918 1.808192 0.000000 11 C 2.537999 2.389191 2.962105 2.871942 3.752304 12 C 3.665065 3.016714 2.286768 2.431058 2.752928 13 H 2.589620 2.273381 3.517517 3.093116 4.332633 14 H 4.324186 3.298855 2.449357 2.305120 2.694216 15 O 2.660203 3.351821 3.991941 4.120822 4.761459 16 O 4.642052 4.259535 2.960002 3.481134 3.071705 17 C 3.967712 4.611479 5.109164 5.216063 5.726562 18 H 4.399599 5.347711 5.874266 6.077107 6.501038 19 H 4.144046 4.736011 5.608949 5.515895 6.269211 20 H 4.698934 5.031721 5.009751 5.205966 5.440949 21 C 4.731937 4.715917 3.359332 4.144192 3.505066 22 H 5.062016 4.854786 3.036117 3.997352 2.995718 23 H 3.985652 4.335064 3.555569 4.250076 3.982934 24 H 5.650813 5.740142 4.378017 5.154944 4.395255 11 12 13 14 15 11 C 0.000000 12 C 1.376831 0.000000 13 H 1.073425 2.102523 0.000000 14 H 2.113621 1.068998 2.394850 0.000000 15 O 1.415938 2.409149 2.107153 3.331122 0.000000 16 O 2.432131 1.392130 3.317127 2.034817 2.825309 17 C 2.396381 3.091787 2.807520 3.836446 1.451218 18 H 3.289293 4.006514 3.753349 4.836926 2.037577 19 H 2.698850 3.545024 2.679927 4.077874 2.095450 20 H 2.652786 2.841403 3.179016 3.485263 2.090377 21 C 3.106591 2.474082 4.155066 3.332333 2.985258 22 H 3.717128 2.941572 4.751338 3.671173 3.800220 23 H 2.786602 2.661261 3.849372 3.685562 2.303128 24 H 3.923169 3.291994 4.932490 4.056959 3.597555 16 17 18 19 20 16 O 0.000000 17 C 3.174474 0.000000 18 H 3.894841 1.079336 0.000000 19 H 3.900366 1.084134 1.766116 0.000000 20 H 2.574109 1.079720 1.771916 1.767813 0.000000 21 C 1.446615 3.491224 3.857345 4.454665 3.062529 22 H 2.081435 4.503066 4.873284 5.438614 4.116132 23 H 2.090305 3.019347 3.232044 4.026020 2.922227 24 H 2.023800 3.719427 3.917540 4.720404 3.105477 21 22 23 24 21 C 0.000000 22 H 1.079340 0.000000 23 H 1.075548 1.767974 0.000000 24 H 1.079758 1.760971 1.769943 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.683196 1.021459 0.912252 2 1 0 1.554302 1.198305 1.962906 3 6 0 2.180844 -0.214569 0.498508 4 1 0 2.469816 -0.923450 1.251704 5 6 0 1.090066 1.868352 0.011161 6 1 0 0.553498 2.729409 0.360833 7 1 0 1.478339 1.947803 -0.985263 8 6 0 2.064954 -0.641055 -0.796835 9 1 0 2.089514 0.054696 -1.610502 10 1 0 2.322730 -1.650695 -1.056599 11 6 0 -0.560744 0.728503 -0.732912 12 6 0 -0.202802 -0.555328 -1.078338 13 1 0 -0.672190 1.444998 -1.524402 14 1 0 -0.001797 -0.779855 -2.103980 15 8 0 -1.408717 0.933322 0.382378 16 8 0 -0.679849 -1.679049 -0.409231 17 6 0 -2.800756 0.624677 0.112195 18 1 0 -3.331248 0.778842 1.039438 19 1 0 -3.199347 1.288913 -0.646266 20 1 0 -2.904826 -0.399554 -0.213252 21 6 0 -0.496980 -1.837556 1.016998 22 1 0 0.475603 -2.258154 1.222313 23 1 0 -0.612261 -0.898598 1.528733 24 1 0 -1.260272 -2.533737 1.330994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7371299 1.1664216 0.9039766 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.0482076597 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083864077 A.U. after 11 cycles Convg = 0.4461D-08 -V/T = 2.0025 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 -0.000277491 -0.000049174 -0.000151295 2 1 0.000038031 0.000027359 -0.000082450 3 6 -0.000183366 -0.000173269 0.000166899 4 1 0.000039775 0.000094784 -0.000173671 5 6 -0.000025601 0.000174197 0.000313449 6 1 0.000085158 -0.000210694 0.000203064 7 1 0.000105623 0.000039796 0.000055091 8 6 0.000020010 0.000381196 -0.000218755 9 1 0.000010513 -0.000076643 0.000236019 10 1 0.000142889 -0.000020443 -0.000040862 11 6 0.000004793 -0.000165606 -0.000148655 12 6 -0.000066821 0.000336441 0.000109244 13 1 0.000231126 0.000254306 -0.000153914 14 1 -0.000107293 -0.000119249 -0.000046925 15 8 -0.000354513 -0.000222120 -0.000058901 16 8 0.000261287 0.000062104 0.000055751 17 6 0.000101004 -0.000235420 0.000089078 18 1 0.000009245 0.000015975 -0.000001023 19 1 0.000050328 -0.000038030 -0.000025652 20 1 0.000071927 -0.000329154 0.000030909 21 6 -0.000182839 0.000227843 0.000020804 22 1 0.000022923 -0.000024098 -0.000052413 23 1 -0.000007566 -0.000070763 -0.000105909 24 1 0.000010859 0.000120660 -0.000019882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381196 RMS 0.000152560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001267584 RMS 0.000175158 Search for a saddle point. Step number 83 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 68 70 71 73 74 75 76 77 78 79 80 81 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04490 0.00074 0.00258 0.00402 0.00563 Eigenvalues --- 0.00707 0.01262 0.01381 0.01663 0.01725 Eigenvalues --- 0.01924 0.02101 0.02313 0.02481 0.02804 Eigenvalues --- 0.03277 0.03697 0.04028 0.04629 0.05171 Eigenvalues --- 0.06393 0.06822 0.06892 0.07691 0.08265 Eigenvalues --- 0.08824 0.09581 0.09756 0.10527 0.10710 Eigenvalues --- 0.11204 0.12173 0.12625 0.13218 0.14073 Eigenvalues --- 0.14584 0.15009 0.15465 0.16382 0.17575 Eigenvalues --- 0.21092 0.22154 0.27418 0.29065 0.29793 Eigenvalues --- 0.30003 0.30455 0.31042 0.32296 0.33416 Eigenvalues --- 0.34097 0.34913 0.37552 0.37854 0.39449 Eigenvalues --- 0.39776 0.39954 0.40308 0.40511 0.41086 Eigenvalues --- 0.42283 0.44014 0.46212 0.49092 0.70888 Eigenvalues --- 2.29201 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.45661 -0.33088 -0.32415 -0.25318 -0.23595 D6 D10 D57 D18 R15 1 -0.21844 -0.16232 -0.14401 0.13906 -0.13567 RFO step: Lambda0=1.054912100D-08 Lambda=-6.67718470D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258599 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02806 0.00000 0.00000 0.00000 0.00000 2.02806 R2 2.63656 0.00004 0.00000 -0.00027 -0.00027 2.63630 R3 2.59175 0.00021 0.00000 0.00023 0.00023 2.59198 R4 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02941 R5 2.58640 0.00017 0.00000 -0.00004 -0.00004 2.58636 R6 2.02791 -0.00025 0.00000 -0.00107 -0.00107 2.02685 R7 2.02644 0.00007 0.00000 0.00009 0.00010 2.02654 R8 4.04334 0.00003 0.00000 0.00089 0.00089 4.04423 R9 4.48894 0.00005 0.00000 0.00235 0.00235 4.49129 R10 4.79612 0.00016 0.00000 0.00155 0.00154 4.79767 R11 4.51492 0.00003 0.00000 -0.00087 -0.00087 4.51405 R12 2.02362 0.00013 0.00000 0.00035 0.00035 2.02397 R13 2.02941 0.00015 0.00000 0.00049 0.00048 2.02990 R14 4.32137 -0.00016 0.00000 -0.00145 -0.00145 4.31992 R15 4.62861 -0.00009 0.00000 -0.00256 -0.00256 4.62606 R16 6.71905 0.00011 0.00000 0.00959 0.00958 6.72864 R17 4.59403 0.00008 0.00000 -0.00132 -0.00132 4.59271 R18 5.20228 -0.00008 0.00000 -0.00251 -0.00251 5.19977 R19 2.60183 -0.00060 0.00000 -0.00064 -0.00064 2.60120 R20 2.02848 0.00017 0.00000 0.00066 0.00066 2.02914 R21 2.67573 -0.00025 0.00000 0.00093 0.00093 2.67666 R22 2.02011 -0.00005 0.00000 -0.00052 -0.00052 2.01959 R23 2.63074 -0.00008 0.00000 -0.00025 -0.00025 2.63049 R24 2.74241 -0.00032 0.00000 0.00005 0.00005 2.74246 R25 2.73371 0.00001 0.00000 0.00027 0.00027 2.73398 R26 2.03965 0.00000 0.00000 0.00004 0.00004 2.03969 R27 2.04872 -0.00002 0.00000 0.00000 0.00000 2.04872 R28 2.04037 0.00020 0.00000 -0.00007 -0.00007 2.04030 R29 2.03966 0.00000 0.00000 -0.00007 -0.00007 2.03959 R30 2.03249 -0.00014 0.00000 -0.00107 -0.00106 2.03143 R31 2.04045 0.00003 0.00000 0.00007 0.00007 2.04051 A1 2.07047 -0.00001 0.00000 -0.00014 -0.00014 2.07033 A2 2.08233 0.00000 0.00000 -0.00040 -0.00040 2.08193 A3 2.10188 0.00000 0.00000 0.00044 0.00044 2.10231 A4 2.06323 0.00000 0.00000 0.00011 0.00011 2.06334 A5 2.12529 0.00001 0.00000 0.00010 0.00010 2.12539 A6 2.07245 -0.00003 0.00000 -0.00030 -0.00030 2.07214 A7 2.09165 -0.00001 0.00000 -0.00037 -0.00037 2.09128 A8 2.09400 0.00011 0.00000 0.00008 0.00008 2.09409 A9 1.80615 -0.00020 0.00000 0.00022 0.00022 1.80637 A10 2.25945 -0.00014 0.00000 -0.00004 -0.00004 2.25941 A11 2.00906 -0.00008 0.00000 0.00027 0.00027 2.00932 A12 1.55350 0.00007 0.00000 0.00127 0.00127 1.55477 A13 1.24628 -0.00001 0.00000 -0.00119 -0.00119 1.24509 A14 2.11149 0.00002 0.00000 0.00016 0.00016 2.11164 A15 2.09620 0.00007 0.00000 0.00097 0.00097 2.09717 A16 1.76073 -0.00005 0.00000 0.00000 0.00000 1.76074 A17 2.20705 -0.00005 0.00000 0.00022 0.00021 2.20726 A18 1.00901 -0.00006 0.00000 0.00076 0.00077 1.00978 A19 2.00593 -0.00010 0.00000 -0.00081 -0.00081 2.00512 A20 1.21394 0.00010 0.00000 0.00033 0.00033 1.21427 A21 2.16676 0.00004 0.00000 -0.00124 -0.00124 2.16552 A22 1.59097 -0.00005 0.00000 -0.00168 -0.00168 1.58930 A23 1.84507 0.00009 0.00000 0.00058 0.00058 1.84565 A24 0.84535 -0.00002 0.00000 -0.00120 -0.00120 0.84415 A25 1.27615 -0.00002 0.00000 -0.00115 -0.00115 1.27500 A26 1.96428 0.00025 0.00000 -0.00007 -0.00007 1.96421 A27 1.68210 0.00012 0.00000 -0.00001 -0.00001 1.68210 A28 0.75026 -0.00007 0.00000 -0.00022 -0.00022 0.75004 A29 2.38782 0.00016 0.00000 -0.00071 -0.00071 2.38710 A30 1.40718 -0.00006 0.00000 0.00127 0.00128 1.40845 A31 1.37906 0.00034 0.00000 -0.00065 -0.00065 1.37841 A32 1.80030 0.00024 0.00000 0.00074 0.00074 1.80104 A33 1.23458 -0.00001 0.00000 0.00021 0.00021 1.23479 A34 2.11822 0.00021 0.00000 -0.00041 -0.00042 2.11781 A35 2.05375 0.00009 0.00000 0.00063 0.00063 2.05438 A36 2.08081 -0.00061 0.00000 0.00081 0.00081 2.08162 A37 2.00651 0.00040 0.00000 -0.00197 -0.00197 2.00454 A38 1.83577 -0.00001 0.00000 0.00043 0.00043 1.83620 A39 1.82389 0.00011 0.00000 0.00004 0.00004 1.82393 A40 0.70213 0.00003 0.00000 0.00029 0.00029 0.70242 A41 1.63692 0.00000 0.00000 -0.00007 -0.00007 1.63685 A42 1.22959 0.00003 0.00000 -0.00018 -0.00018 1.22941 A43 2.25348 0.00015 0.00000 0.00035 0.00035 2.25383 A44 2.22375 0.00003 0.00000 0.00083 0.00083 2.22458 A45 1.31967 -0.00002 0.00000 -0.00142 -0.00142 1.31825 A46 1.56019 0.00012 0.00000 0.00018 0.00018 1.56038 A47 2.07766 0.00007 0.00000 0.00043 0.00043 2.07810 A48 2.14480 -0.00015 0.00000 0.00004 0.00004 2.14484 A49 1.93482 0.00002 0.00000 -0.00048 -0.00048 1.93434 A50 1.97909 -0.00127 0.00000 0.00011 0.00011 1.97920 A51 2.11646 0.00001 0.00000 0.00048 0.00047 2.11694 A52 1.85577 0.00010 0.00000 -0.00003 -0.00003 1.85574 A53 1.93115 0.00012 0.00000 0.00005 0.00005 1.93120 A54 1.92871 -0.00046 0.00000 -0.00050 -0.00050 1.92821 A55 1.91007 0.00005 0.00000 -0.00006 -0.00006 1.91001 A56 1.92523 0.00010 0.00000 0.00047 0.00047 1.92570 A57 1.91229 0.00010 0.00000 0.00009 0.00009 1.91237 A58 1.92213 -0.00004 0.00000 -0.00027 -0.00027 1.92186 A59 1.93894 0.00005 0.00000 0.00013 0.00013 1.93906 A60 1.84210 -0.00002 0.00000 -0.00033 -0.00033 1.84177 A61 1.92439 0.00002 0.00000 -0.00034 -0.00034 1.92404 A62 1.90755 0.00003 0.00000 0.00052 0.00052 1.90807 A63 1.92703 -0.00005 0.00000 0.00031 0.00031 1.92734 A64 1.23590 0.00005 0.00000 -0.00295 -0.00295 1.23295 D1 -0.06034 0.00001 0.00000 0.00035 0.00035 -0.05998 D2 2.85341 -0.00008 0.00000 -0.00016 -0.00016 2.85325 D3 -2.94598 0.00007 0.00000 0.00087 0.00087 -2.94511 D4 -0.03223 -0.00001 0.00000 0.00036 0.00036 -0.03187 D5 0.06294 0.00001 0.00000 0.00010 0.00010 0.06305 D6 2.74380 0.00006 0.00000 0.00012 0.00012 2.74392 D7 -1.83498 -0.00004 0.00000 -0.00085 -0.00085 -1.83583 D8 -1.97055 0.00006 0.00000 -0.00153 -0.00153 -1.97208 D9 2.94686 -0.00005 0.00000 -0.00038 -0.00038 2.94648 D10 -0.65547 0.00000 0.00000 -0.00036 -0.00036 -0.65583 D11 1.04893 -0.00011 0.00000 -0.00133 -0.00133 1.04760 D12 0.91337 -0.00001 0.00000 -0.00201 -0.00201 0.91135 D13 0.57142 0.00008 0.00000 -0.00021 -0.00021 0.57121 D14 -2.98201 0.00002 0.00000 0.00051 0.00051 -2.98151 D15 -1.00179 0.00000 0.00000 -0.00015 -0.00015 -1.00194 D16 -0.93628 -0.00004 0.00000 -0.00088 -0.00088 -0.93716 D17 -1.40621 0.00006 0.00000 0.00110 0.00110 -1.40511 D18 -2.79918 0.00000 0.00000 -0.00067 -0.00067 -2.79985 D19 -0.06943 -0.00006 0.00000 0.00005 0.00005 -0.06938 D20 1.91079 -0.00008 0.00000 -0.00061 -0.00061 1.91018 D21 1.97630 -0.00012 0.00000 -0.00134 -0.00134 1.97496 D22 1.50637 -0.00002 0.00000 0.00064 0.00064 1.50702 D23 -0.81988 -0.00003 0.00000 0.00224 0.00224 -0.81765 D24 1.36753 -0.00056 0.00000 0.00314 0.00314 1.37067 D25 0.94461 -0.00002 0.00000 0.00109 0.00109 0.94570 D26 -1.33553 0.00010 0.00000 0.00077 0.00077 -1.33476 D27 1.40587 -0.00010 0.00000 0.00040 0.00040 1.40627 D28 -0.87427 0.00001 0.00000 0.00008 0.00008 -0.87418 D29 -2.30949 -0.00001 0.00000 0.00367 0.00367 -2.30582 D30 2.08982 0.00002 0.00000 0.00254 0.00254 2.09235 D31 -0.28470 0.00002 0.00000 0.00450 0.00450 -0.28020 D32 1.37480 -0.00008 0.00000 0.00255 0.00255 1.37735 D33 1.22257 -0.00007 0.00000 0.00214 0.00214 1.22471 D34 -0.08173 0.00004 0.00000 -0.00164 -0.00164 -0.08338 D35 -0.49626 0.00001 0.00000 -0.00166 -0.00166 -0.49792 D36 -0.07518 0.00003 0.00000 -0.00249 -0.00249 -0.07767 D37 -1.71289 -0.00002 0.00000 -0.00135 -0.00135 -1.71424 D38 1.99479 0.00009 0.00000 -0.00118 -0.00118 1.99361 D39 -0.18022 0.00005 0.00000 -0.00283 -0.00283 -0.18306 D40 -0.59475 0.00002 0.00000 -0.00285 -0.00285 -0.59760 D41 -0.17367 0.00004 0.00000 -0.00368 -0.00368 -0.17736 D42 -1.81138 -0.00002 0.00000 -0.00254 -0.00254 -1.81392 D43 1.89630 0.00010 0.00000 -0.00237 -0.00237 1.89393 D44 0.37696 0.00009 0.00000 -0.00114 -0.00114 0.37582 D45 -0.03756 0.00005 0.00000 -0.00116 -0.00116 -0.03872 D46 0.38351 0.00008 0.00000 -0.00199 -0.00199 0.38152 D47 -1.25419 0.00002 0.00000 -0.00085 -0.00085 -1.25504 D48 2.45348 0.00014 0.00000 -0.00068 -0.00068 2.45281 D49 1.68468 0.00020 0.00000 -0.00049 -0.00049 1.68420 D50 1.27016 0.00017 0.00000 -0.00050 -0.00050 1.26965 D51 1.69123 0.00019 0.00000 -0.00134 -0.00134 1.68990 D52 0.05353 0.00013 0.00000 -0.00020 -0.00020 0.05333 D53 -2.52198 0.00025 0.00000 -0.00002 -0.00002 -2.52200 D54 -2.03157 0.00010 0.00000 -0.00211 -0.00211 -2.03368 D55 -2.44609 0.00007 0.00000 -0.00213 -0.00213 -2.44822 D56 -2.02501 0.00009 0.00000 -0.00296 -0.00296 -2.02798 D57 2.62047 0.00004 0.00000 -0.00182 -0.00182 2.61864 D58 0.04496 0.00015 0.00000 -0.00165 -0.00165 0.04331 D59 2.85152 0.00030 0.00000 0.00557 0.00557 2.85709 D60 2.54371 0.00021 0.00000 0.00683 0.00683 2.55055 D61 2.67775 0.00051 0.00000 0.00407 0.00407 2.68182 D62 -1.33198 0.00041 0.00000 0.00585 0.00585 -1.32613 D63 1.24985 0.00023 0.00000 0.00505 0.00505 1.25490 D64 1.09264 0.00004 0.00000 0.00237 0.00237 1.09502 D65 1.25923 0.00003 0.00000 0.00216 0.00216 1.26139 D66 1.38029 0.00010 0.00000 0.00304 0.00304 1.38333 D67 -0.98953 0.00004 0.00000 0.00173 0.00173 -0.98780 D68 2.67772 0.00013 0.00000 0.00164 0.00164 2.67936 D69 3.10107 -0.00002 0.00000 0.00074 0.00074 3.10182 D70 -1.10955 0.00016 0.00000 0.00068 0.00068 -1.10887 D71 1.01165 0.00005 0.00000 0.00048 0.00048 1.01213 D72 -1.46918 -0.00008 0.00000 0.00307 0.00307 -1.46611 D73 0.66809 -0.00005 0.00000 0.00254 0.00254 0.67063 D74 2.75704 -0.00009 0.00000 0.00278 0.00278 2.75983 D75 -1.04885 0.00009 0.00000 0.00016 0.00016 -1.04869 D76 1.08711 0.00009 0.00000 -0.00033 -0.00033 1.08679 D77 -3.08642 0.00011 0.00000 0.00030 0.00030 -3.08613 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.013055 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-3.334010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220895 1.438560 0.006809 2 1 0 -2.216137 1.449986 -0.394592 3 6 0 -0.404144 0.340190 -0.262844 4 1 0 -0.822116 -0.479730 -0.816319 5 6 0 -0.683698 2.599480 0.501798 6 1 0 -1.279766 3.490461 0.537046 7 1 0 0.116496 2.558468 1.214570 8 6 0 0.951642 0.388560 -0.082054 9 1 0 1.383188 0.983351 0.697123 10 1 0 1.571976 -0.414799 -0.433697 11 6 0 0.709577 3.190145 -1.011474 12 6 0 1.504612 2.148280 -1.432393 13 1 0 1.133100 3.893257 -0.319197 14 1 0 2.486829 2.046686 -1.023617 15 8 0 -0.247391 3.734757 -1.902473 16 8 0 1.449217 1.628553 -2.722537 17 6 0 0.334119 4.590196 -2.920406 18 1 0 -0.481180 4.906074 -3.553271 19 1 0 0.798515 5.459824 -2.469373 20 1 0 1.067593 4.046565 -3.496766 21 6 0 0.211744 1.124234 -3.277005 22 1 0 0.056434 0.101616 -2.968738 23 1 0 -0.622438 1.733264 -2.978984 24 1 0 0.339866 1.158864 -4.348610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073201 0.000000 3 C 1.395067 2.128926 0.000000 4 H 2.125182 2.417634 1.073920 0.000000 5 C 1.371616 2.114999 2.401504 3.352331 0.000000 6 H 2.120121 2.430695 3.366118 4.219414 1.072560 7 H 2.121673 3.042912 2.715617 3.773082 1.072398 8 C 2.414605 3.355463 1.368642 2.106963 2.811297 9 H 2.732214 3.790083 2.128320 3.048685 2.630977 10 H 3.380697 4.222411 2.122321 2.425344 3.879316 11 C 2.798512 3.459552 3.150090 3.981476 2.140116 12 C 3.162814 3.925382 2.877566 3.563657 2.955229 13 H 3.416593 4.146401 3.871767 4.815912 2.376688 14 H 3.895999 4.782218 3.442184 4.168317 3.561560 15 O 3.140954 3.371920 3.773069 4.389982 2.694391 16 O 3.822947 4.345807 3.338401 3.638335 3.986021 17 C 4.573780 4.769115 5.066579 5.609653 4.087833 18 H 5.024440 4.993183 5.628512 6.050953 4.669580 19 H 5.136152 5.428779 5.703141 6.374741 4.382508 20 H 4.930912 5.210431 5.134343 5.589556 4.598868 21 C 3.596483 3.782728 3.174777 3.113927 4.154217 22 H 3.503265 3.689026 2.755161 2.396397 4.339555 23 H 3.059405 3.049460 3.060347 3.100698 3.587468 24 H 4.635071 4.717221 4.232879 4.063530 5.162318 6 7 8 9 10 6 H 0.000000 7 H 1.810303 0.000000 8 C 3.870950 2.662180 0.000000 9 H 3.660948 2.086445 1.071039 0.000000 10 H 4.932121 3.698042 1.074174 1.808098 0.000000 11 C 2.538817 2.388731 2.961637 2.871061 3.751423 12 C 3.665092 3.016875 2.286003 2.430358 2.751600 13 H 2.591779 2.273232 3.517395 3.092410 4.331866 14 H 4.325204 3.299981 2.448004 2.304268 2.691444 15 O 2.660213 3.351422 3.993576 4.121519 4.763005 16 O 4.641006 4.259308 2.959276 3.480620 3.070691 17 C 3.970896 4.612299 5.107967 5.215016 5.724158 18 H 4.401408 5.347969 5.874544 6.076962 6.500683 19 H 4.151649 4.738612 5.607179 5.514285 6.265254 20 H 4.700104 5.031471 5.005467 5.203035 5.435122 21 C 4.729759 4.715967 3.361009 4.145578 3.507599 22 H 5.055712 4.851783 3.035899 3.997032 2.998330 23 H 3.985259 4.337382 3.560641 4.254252 3.988497 24 H 5.650592 5.740885 4.378486 5.155458 4.395572 11 12 13 14 15 11 C 0.000000 12 C 1.376494 0.000000 13 H 1.073772 2.102896 0.000000 14 H 2.113355 1.068723 2.395540 0.000000 15 O 1.416429 2.409855 2.106571 3.331356 0.000000 16 O 2.431743 1.391998 3.317357 2.034159 2.826143 17 C 2.396901 3.089853 2.808983 3.834242 1.451246 18 H 3.289840 4.005861 3.753789 4.835734 2.037590 19 H 2.699041 3.541218 2.681294 4.073097 2.095507 20 H 2.652980 2.838328 3.181939 3.482845 2.090018 21 C 3.106196 2.474424 4.155119 3.332370 2.985796 22 H 3.714362 2.940478 4.749297 3.670642 3.798545 23 H 2.787088 2.662429 3.849929 3.686358 2.303370 24 H 3.924190 3.292401 4.933792 4.056262 3.600512 16 17 18 19 20 16 O 0.000000 17 C 3.170794 0.000000 18 H 3.893417 1.079355 0.000000 19 H 3.894374 1.084134 1.766095 0.000000 20 H 2.567459 1.079681 1.772187 1.767835 0.000000 21 C 1.446760 3.486408 3.854710 4.449035 3.052997 22 H 2.081345 4.497421 4.869654 5.432351 4.106565 23 H 2.090092 3.013386 3.227458 4.020704 2.911299 24 H 2.023705 3.716698 3.917687 4.715946 3.097425 21 22 23 24 21 C 0.000000 22 H 1.079304 0.000000 23 H 1.074985 1.767271 0.000000 24 H 1.079793 1.761294 1.769701 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.685642 1.018474 0.912675 2 1 0 1.557488 1.194428 1.963569 3 6 0 2.181179 -0.217817 0.497656 4 1 0 2.469079 -0.928019 1.250005 5 6 0 1.092766 1.867308 0.013059 6 1 0 0.557892 2.728018 0.364448 7 1 0 1.480281 1.947608 -0.983645 8 6 0 2.064025 -0.643137 -0.797936 9 1 0 2.088999 0.053213 -1.611323 10 1 0 2.319562 -1.653136 -1.059571 11 6 0 -0.559360 0.729790 -0.733015 12 6 0 -0.203006 -0.554224 -1.078059 13 1 0 -0.670165 1.446938 -1.524475 14 1 0 -0.002402 -0.779645 -2.103296 15 8 0 -1.408952 0.936935 0.381236 16 8 0 -0.681276 -1.677153 -0.408772 17 6 0 -2.800073 0.623720 0.111431 18 1 0 -3.331628 0.780984 1.037566 19 1 0 -3.199709 1.283465 -0.650392 20 1 0 -2.900890 -0.402224 -0.209483 21 6 0 -0.500724 -1.835192 1.017951 22 1 0 0.472594 -2.253212 1.224855 23 1 0 -0.618863 -0.897001 1.529256 24 1 0 -1.263108 -2.533206 1.330201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7382036 1.1659363 0.9040615 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.0589733000 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083868071 A.U. after 10 cycles Convg = 0.9550D-08 -V/T = 2.0025 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 -0.000304292 0.000134023 -0.000157237 2 1 0.000024028 0.000011464 -0.000082115 3 6 -0.000073213 -0.000300712 0.000128346 4 1 0.000000964 0.000082912 -0.000145013 5 6 0.000228782 -0.000299613 0.000293627 6 1 -0.000101103 0.000171792 0.000213846 7 1 0.000059734 0.000028225 0.000041391 8 6 0.000306822 0.000437394 -0.000129749 9 1 -0.000103023 -0.000147284 0.000186360 10 1 -0.000071316 0.000065041 -0.000012368 11 6 -0.000293895 0.000636793 -0.000048936 12 6 -0.000094322 0.000165417 -0.000048948 13 1 0.000219894 -0.000057066 -0.000239600 14 1 0.000069152 -0.000090993 0.000064781 15 8 -0.000281617 -0.000530504 0.000043951 16 8 0.000224560 -0.000013766 -0.000133046 17 6 0.000141942 -0.000237138 0.000160850 18 1 0.000030541 -0.000005638 -0.000012371 19 1 0.000052446 -0.000036680 -0.000024663 20 1 0.000069336 -0.000258055 -0.000012359 21 6 0.000205269 0.000005956 -0.000006071 22 1 0.000031431 -0.000053265 -0.000130514 23 1 -0.000324039 0.000207451 0.000027602 24 1 -0.000018080 0.000084247 0.000022238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636793 RMS 0.000185261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001347240 RMS 0.000175121 Search for a saddle point. Step number 84 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 68 70 73 74 75 76 77 78 79 80 81 82 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04497 -0.00009 0.00226 0.00437 0.00567 Eigenvalues --- 0.00701 0.01254 0.01382 0.01653 0.01727 Eigenvalues --- 0.01909 0.02097 0.02283 0.02487 0.02807 Eigenvalues --- 0.03273 0.03685 0.03840 0.04621 0.05122 Eigenvalues --- 0.06366 0.06805 0.06936 0.07699 0.08276 Eigenvalues --- 0.08849 0.09579 0.09773 0.10531 0.10709 Eigenvalues --- 0.11204 0.12177 0.12625 0.13193 0.14072 Eigenvalues --- 0.14588 0.14999 0.15462 0.16357 0.17579 Eigenvalues --- 0.21065 0.22152 0.27442 0.29203 0.29803 Eigenvalues --- 0.30008 0.30444 0.31045 0.32303 0.33410 Eigenvalues --- 0.34105 0.34888 0.37568 0.37851 0.39448 Eigenvalues --- 0.39777 0.39953 0.40304 0.40511 0.41085 Eigenvalues --- 0.42249 0.44019 0.46211 0.49099 0.70437 Eigenvalues --- 2.27207 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.45679 -0.33090 -0.32475 -0.25402 -0.23436 D6 D10 D57 D18 R15 1 -0.21877 -0.16288 -0.14661 0.13857 -0.13803 RFO step: Lambda0=2.841159597D-08 Lambda=-1.48441008D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.05573937 RMS(Int)= 0.00313004 Iteration 2 RMS(Cart)= 0.00396564 RMS(Int)= 0.00058116 Iteration 3 RMS(Cart)= 0.00000971 RMS(Int)= 0.00058111 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02806 0.00001 0.00000 0.00024 0.00024 2.02830 R2 2.63630 0.00013 0.00000 0.00257 0.00312 2.63941 R3 2.59198 0.00012 0.00000 -0.00032 -0.00008 2.59190 R4 2.02941 0.00001 0.00000 0.00001 0.00001 2.02943 R5 2.58636 0.00017 0.00000 0.00291 0.00324 2.58960 R6 2.02685 0.00013 0.00000 0.00826 0.00871 2.03555 R7 2.02654 0.00003 0.00000 -0.00018 0.00056 2.02710 R8 4.04423 0.00000 0.00000 0.02137 0.02081 4.06504 R9 4.49129 0.00000 0.00000 0.04920 0.04903 4.54032 R10 4.79767 0.00019 0.00000 0.03245 0.03257 4.83024 R11 4.51405 0.00003 0.00000 0.00603 0.00532 4.51936 R12 2.02397 0.00001 0.00000 -0.00211 -0.00160 2.02237 R13 2.02990 0.00000 0.00000 -0.00462 -0.00489 2.02500 R14 4.31992 -0.00015 0.00000 -0.02802 -0.02816 4.29176 R15 4.62606 -0.00004 0.00000 -0.04894 -0.04922 4.57684 R16 6.72864 0.00013 0.00000 0.24138 0.24026 6.96890 R17 4.59271 0.00010 0.00000 0.01520 0.01500 4.60771 R18 5.19977 -0.00012 0.00000 -0.04270 -0.04171 5.15807 R19 2.60120 -0.00032 0.00000 0.00899 0.00840 2.60960 R20 2.02914 -0.00007 0.00000 -0.00430 -0.00378 2.02536 R21 2.67666 -0.00052 0.00000 -0.00679 -0.00679 2.66987 R22 2.01959 0.00012 0.00000 0.00249 0.00305 2.02264 R23 2.63049 0.00008 0.00000 0.00063 0.00049 2.63099 R24 2.74246 -0.00028 0.00000 0.00351 0.00351 2.74596 R25 2.73398 -0.00007 0.00000 -0.00010 0.00065 2.73463 R26 2.03969 -0.00002 0.00000 -0.00041 -0.00041 2.03927 R27 2.04872 -0.00002 0.00000 -0.00042 -0.00042 2.04830 R28 2.04030 0.00018 0.00000 0.00002 0.00002 2.04032 R29 2.03959 0.00001 0.00000 -0.00104 -0.00104 2.03855 R30 2.03143 0.00026 0.00000 0.00896 0.01040 2.04183 R31 2.04051 -0.00002 0.00000 -0.00120 -0.00120 2.03932 A1 2.07033 -0.00001 0.00000 0.00030 0.00016 2.07049 A2 2.08193 0.00002 0.00000 0.00384 0.00380 2.08573 A3 2.10231 -0.00002 0.00000 -0.00341 -0.00329 2.09903 A4 2.06334 -0.00003 0.00000 0.00002 -0.00008 2.06326 A5 2.12539 0.00001 0.00000 -0.00404 -0.00387 2.12152 A6 2.07214 0.00000 0.00000 0.00290 0.00280 2.07495 A7 2.09128 0.00005 0.00000 0.00354 0.00344 2.09472 A8 2.09409 0.00011 0.00000 -0.00139 -0.00096 2.09313 A9 1.80637 -0.00016 0.00000 0.00166 0.00137 1.80774 A10 2.25941 -0.00017 0.00000 -0.01425 -0.01570 2.24371 A11 2.00932 -0.00012 0.00000 -0.00229 -0.00247 2.00685 A12 1.55477 0.00004 0.00000 0.03507 0.03538 1.59014 A13 1.24509 0.00000 0.00000 -0.02651 -0.02610 1.21899 A14 2.11164 0.00001 0.00000 -0.00409 -0.00407 2.10757 A15 2.09717 -0.00001 0.00000 -0.00446 -0.00471 2.09246 A16 1.76074 -0.00005 0.00000 -0.00799 -0.00881 1.75193 A17 2.20726 -0.00001 0.00000 0.00079 -0.00065 2.20661 A18 1.00978 -0.00008 0.00000 0.00003 0.00261 1.01238 A19 2.00512 -0.00002 0.00000 0.00739 0.00762 2.01274 A20 1.21427 0.00010 0.00000 0.03832 0.03885 1.25312 A21 2.16552 0.00004 0.00000 -0.04461 -0.04462 2.12090 A22 1.58930 -0.00001 0.00000 -0.02719 -0.02666 1.56264 A23 1.84565 0.00008 0.00000 0.03988 0.03824 1.88389 A24 0.84415 -0.00003 0.00000 -0.03935 -0.03970 0.80445 A25 1.27500 0.00002 0.00000 -0.03251 -0.03277 1.24223 A26 1.96421 0.00020 0.00000 -0.00323 -0.00401 1.96020 A27 1.68210 0.00014 0.00000 -0.00532 -0.00494 1.67716 A28 0.75004 -0.00002 0.00000 -0.00269 -0.00248 0.74755 A29 2.38710 0.00021 0.00000 -0.00967 -0.01118 2.37593 A30 1.40845 -0.00002 0.00000 0.04320 0.04361 1.45206 A31 1.37841 0.00032 0.00000 -0.02062 -0.02000 1.35842 A32 1.80104 0.00020 0.00000 0.02054 0.02033 1.82137 A33 1.23479 0.00000 0.00000 -0.00700 -0.00638 1.22841 A34 2.11781 0.00024 0.00000 -0.01610 -0.01642 2.10138 A35 2.05438 -0.00003 0.00000 -0.01933 -0.01910 2.03528 A36 2.08162 -0.00065 0.00000 0.00581 0.00583 2.08745 A37 2.00454 0.00056 0.00000 0.00969 0.00963 2.01417 A38 1.83620 -0.00004 0.00000 -0.00572 -0.00634 1.82986 A39 1.82393 0.00012 0.00000 0.00752 0.00813 1.83206 A40 0.70242 0.00001 0.00000 0.00460 0.00451 0.70692 A41 1.63685 -0.00002 0.00000 -0.03148 -0.03156 1.60528 A42 1.22941 0.00003 0.00000 0.00947 0.00984 1.23925 A43 2.25383 0.00012 0.00000 0.01415 0.01429 2.26812 A44 2.22458 -0.00003 0.00000 -0.00211 -0.00365 2.22092 A45 1.31825 0.00002 0.00000 -0.02897 -0.02912 1.28913 A46 1.56038 0.00012 0.00000 0.01481 0.01589 1.57627 A47 2.07810 0.00003 0.00000 -0.00761 -0.00722 2.07088 A48 2.14484 -0.00010 0.00000 0.01631 0.01562 2.16046 A49 1.93434 0.00002 0.00000 -0.00532 -0.00496 1.92938 A50 1.97920 -0.00135 0.00000 -0.01219 -0.01219 1.96701 A51 2.11694 -0.00003 0.00000 0.00479 0.00372 2.12066 A52 1.85574 0.00009 0.00000 0.00162 0.00161 1.85736 A53 1.93120 0.00010 0.00000 -0.00152 -0.00152 1.92968 A54 1.92821 -0.00034 0.00000 0.00098 0.00098 1.92919 A55 1.91001 0.00004 0.00000 0.00155 0.00155 1.91156 A56 1.92570 0.00004 0.00000 -0.00009 -0.00009 1.92561 A57 1.91237 0.00006 0.00000 -0.00240 -0.00240 1.90997 A58 1.92186 0.00000 0.00000 0.00327 0.00231 1.92418 A59 1.93906 0.00001 0.00000 0.00120 0.00292 1.94198 A60 1.84177 0.00001 0.00000 0.00037 0.00041 1.84218 A61 1.92404 0.00005 0.00000 0.00547 0.00525 1.92930 A62 1.90807 -0.00003 0.00000 -0.00611 -0.00609 1.90198 A63 1.92734 -0.00005 0.00000 -0.00462 -0.00528 1.92206 A64 1.23295 0.00006 0.00000 -0.04383 -0.04311 1.18984 D1 -0.05998 -0.00001 0.00000 -0.00228 -0.00240 -0.06238 D2 2.85325 -0.00008 0.00000 -0.00751 -0.00773 2.84552 D3 -2.94511 0.00004 0.00000 -0.00609 -0.00596 -2.95106 D4 -0.03187 -0.00003 0.00000 -0.01132 -0.01129 -0.04316 D5 0.06305 -0.00002 0.00000 0.00122 0.00078 0.06383 D6 2.74392 0.00005 0.00000 0.00029 0.00016 2.74408 D7 -1.83583 -0.00001 0.00000 -0.00770 -0.00820 -1.84403 D8 -1.97208 0.00005 0.00000 -0.04659 -0.04590 -2.01798 D9 2.94648 -0.00007 0.00000 0.00453 0.00383 2.95031 D10 -0.65583 -0.00001 0.00000 0.00360 0.00321 -0.65262 D11 1.04760 -0.00006 0.00000 -0.00439 -0.00515 1.04245 D12 0.91135 -0.00001 0.00000 -0.04328 -0.04285 0.86850 D13 0.57121 0.00009 0.00000 0.00294 0.00314 0.57435 D14 -2.98151 0.00001 0.00000 0.00135 0.00162 -2.97989 D15 -1.00194 -0.00002 0.00000 -0.01712 -0.01638 -1.01832 D16 -0.93716 -0.00004 0.00000 -0.04681 -0.04670 -0.98387 D17 -1.40511 0.00008 0.00000 0.05658 0.05585 -1.34926 D18 -2.79985 0.00002 0.00000 -0.00269 -0.00260 -2.80245 D19 -0.06938 -0.00007 0.00000 -0.00428 -0.00412 -0.07350 D20 1.91018 -0.00010 0.00000 -0.02275 -0.02212 1.88806 D21 1.97496 -0.00011 0.00000 -0.05243 -0.05244 1.92252 D22 1.50702 0.00000 0.00000 0.05095 0.05011 1.55713 D23 -0.81765 -0.00004 0.00000 0.05970 0.06023 -0.75742 D24 1.37067 -0.00062 0.00000 0.06195 0.06241 1.43308 D25 0.94570 0.00000 0.00000 0.06827 0.06813 1.01382 D26 -1.33476 0.00006 0.00000 0.04787 0.04849 -1.28627 D27 1.40627 -0.00013 0.00000 -0.00009 0.00005 1.40632 D28 -0.87418 -0.00007 0.00000 -0.02049 -0.01959 -0.89377 D29 -2.30582 0.00003 0.00000 0.13063 0.13088 -2.17493 D30 2.09235 0.00007 0.00000 0.11620 0.11495 2.20731 D31 -0.28020 -0.00003 0.00000 0.10297 0.10439 -0.17581 D32 1.37735 -0.00010 0.00000 0.04865 0.04895 1.42630 D33 1.22471 -0.00006 0.00000 0.05061 0.05056 1.27527 D34 -0.08338 0.00001 0.00000 -0.07121 -0.07140 -0.15477 D35 -0.49792 0.00001 0.00000 -0.05604 -0.05557 -0.55349 D36 -0.07767 0.00003 0.00000 -0.09802 -0.09822 -0.17590 D37 -1.71424 -0.00001 0.00000 -0.05010 -0.05003 -1.76426 D38 1.99361 0.00008 0.00000 -0.05512 -0.05534 1.93828 D39 -0.18306 0.00002 0.00000 -0.10203 -0.10188 -0.28494 D40 -0.59760 0.00002 0.00000 -0.08686 -0.08605 -0.68365 D41 -0.17736 0.00004 0.00000 -0.12884 -0.12871 -0.30606 D42 -1.81392 0.00000 0.00000 -0.08092 -0.08051 -1.89443 D43 1.89393 0.00009 0.00000 -0.08594 -0.08582 1.80811 D44 0.37582 0.00005 0.00000 -0.06154 -0.06203 0.31379 D45 -0.03872 0.00004 0.00000 -0.04636 -0.04621 -0.08493 D46 0.38152 0.00006 0.00000 -0.08834 -0.08886 0.29266 D47 -1.25504 0.00003 0.00000 -0.04042 -0.04067 -1.29571 D48 2.45281 0.00012 0.00000 -0.04544 -0.04597 2.40683 D49 1.68420 0.00014 0.00000 -0.06156 -0.06200 1.62220 D50 1.26965 0.00014 0.00000 -0.04639 -0.04617 1.22349 D51 1.68990 0.00016 0.00000 -0.08837 -0.08882 1.60108 D52 0.05333 0.00012 0.00000 -0.04045 -0.04063 0.01271 D53 -2.52200 0.00021 0.00000 -0.04547 -0.04594 -2.56794 D54 -2.03368 0.00010 0.00000 -0.06556 -0.06563 -2.09932 D55 -2.44822 0.00009 0.00000 -0.05039 -0.04981 -2.49803 D56 -2.02798 0.00011 0.00000 -0.09236 -0.09246 -2.12044 D57 2.61864 0.00008 0.00000 -0.04444 -0.04427 2.57438 D58 0.04331 0.00017 0.00000 -0.04947 -0.04957 -0.00627 D59 2.85709 0.00029 0.00000 0.07966 0.07974 2.93683 D60 2.55055 0.00011 0.00000 0.09694 0.09757 2.64811 D61 2.68182 0.00053 0.00000 0.05206 0.05223 2.73404 D62 -1.32613 0.00035 0.00000 0.07453 0.07390 -1.25223 D63 1.25490 0.00014 0.00000 0.06148 0.06123 1.31613 D64 1.09502 0.00002 0.00000 0.09457 0.09487 1.18989 D65 1.26139 0.00002 0.00000 0.06956 0.06916 1.33055 D66 1.38333 0.00003 0.00000 0.10628 0.10650 1.48983 D67 -0.98780 0.00002 0.00000 0.08492 0.08567 -0.90213 D68 2.67936 0.00010 0.00000 0.08162 0.08203 2.76139 D69 3.10182 -0.00003 0.00000 0.01545 0.01545 3.11727 D70 -1.10887 0.00013 0.00000 0.01743 0.01743 -1.09143 D71 1.01213 0.00005 0.00000 0.01405 0.01405 1.02618 D72 -1.46611 -0.00014 0.00000 -0.00832 -0.00799 -1.47410 D73 0.67063 -0.00006 0.00000 0.00169 0.00231 0.67294 D74 2.75983 -0.00011 0.00000 -0.00298 -0.00221 2.75762 D75 -1.04869 0.00007 0.00000 0.03157 0.03263 -1.01606 D76 1.08679 0.00011 0.00000 0.04031 0.04126 1.12804 D77 -3.08613 0.00008 0.00000 0.03324 0.03362 -3.05250 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.261782 0.001800 NO RMS Displacement 0.056730 0.001200 NO Predicted change in Energy=-5.235310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213749 1.390344 -0.007639 2 1 0 -2.200175 1.361665 -0.429744 3 6 0 -0.352312 0.317078 -0.246067 4 1 0 -0.730085 -0.524876 -0.795357 5 6 0 -0.724834 2.572475 0.487080 6 1 0 -1.350386 3.449217 0.504334 7 1 0 0.062007 2.562888 1.216094 8 6 0 0.998940 0.423625 -0.044474 9 1 0 1.388782 1.047395 0.732857 10 1 0 1.651418 -0.360005 -0.373857 11 6 0 0.699031 3.192387 -1.001430 12 6 0 1.486392 2.146684 -1.441386 13 1 0 1.144055 3.864201 -0.294808 14 1 0 2.479505 2.053400 -1.053258 15 8 0 -0.244156 3.772916 -1.878636 16 8 0 1.409182 1.604726 -2.721505 17 6 0 0.377621 4.565443 -2.925917 18 1 0 -0.424791 4.936224 -3.544943 19 1 0 0.921549 5.400356 -2.499389 20 1 0 1.052351 3.958109 -3.510398 21 6 0 0.147618 1.176815 -3.286713 22 1 0 -0.082095 0.171842 -2.968956 23 1 0 -0.651780 1.851799 -3.016877 24 1 0 0.293054 1.182134 -4.356014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073328 0.000000 3 C 1.396718 2.130610 0.000000 4 H 2.126616 2.419478 1.073926 0.000000 5 C 1.371575 2.117370 2.400644 3.352350 0.000000 6 H 2.125969 2.439778 3.371876 4.226983 1.077167 7 H 2.121304 3.044534 2.711685 3.769301 1.072694 8 C 2.414932 3.355993 1.370355 2.110214 2.805620 9 H 2.727473 3.785633 2.126749 3.049109 2.617947 10 H 3.377427 4.219246 2.118892 2.424128 3.871334 11 C 2.809574 3.476170 3.153299 3.987841 2.151126 12 C 3.149355 3.902621 2.856059 3.530913 2.964760 13 H 3.429530 4.179087 3.850139 4.798640 2.402635 14 H 3.895264 4.771443 3.418414 4.124983 3.593030 15 O 3.180785 3.426285 3.823584 4.458770 2.696057 16 O 3.780317 4.282371 3.299801 3.580742 3.973107 17 C 4.596745 4.810416 5.075727 5.628290 4.103155 18 H 5.070330 5.062996 5.676649 6.121850 4.683433 19 H 5.181555 5.508141 5.704375 6.382789 4.430179 20 H 4.898770 5.177922 5.087832 5.535853 4.588921 21 C 3.556858 3.702509 3.199157 3.142128 4.117105 22 H 3.396290 3.514191 2.740116 2.372728 4.256799 23 H 3.095846 3.054671 3.181578 3.254207 3.578047 24 H 4.606753 4.654462 4.249292 4.079090 5.140497 6 7 8 9 10 6 H 0.000000 7 H 1.813018 0.000000 8 C 3.869720 2.653926 0.000000 9 H 3.650207 2.071369 1.070191 0.000000 10 H 4.928713 3.687475 1.071585 1.809577 0.000000 11 C 2.556051 2.391543 2.944784 2.843325 3.731002 12 C 3.678278 3.043731 2.271101 2.438297 2.729531 13 H 2.651995 2.268715 3.452722 3.008385 4.255301 14 H 4.363767 3.354673 2.421959 2.322053 2.640424 15 O 2.647088 3.336953 4.015867 4.112766 4.789425 16 O 4.628542 4.270555 2.954622 3.499092 3.070879 17 C 3.999824 4.611517 5.083641 5.175493 5.691714 18 H 4.411866 5.342019 5.885902 6.059010 6.512793 19 H 4.241578 4.753404 5.549816 5.441874 6.183232 20 H 4.706399 5.026644 4.950561 5.156612 5.370556 21 C 4.666890 4.712090 3.435717 4.208821 3.620492 22 H 4.941002 4.822086 3.128039 4.078418 3.165828 23 H 3.929214 4.351227 3.687782 4.344129 4.145160 24 H 5.609238 5.745281 4.434297 5.207243 4.481174 11 12 13 14 15 11 C 0.000000 12 C 1.380940 0.000000 13 H 1.071773 2.093251 0.000000 14 H 2.114253 1.070335 2.374378 0.000000 15 O 1.412836 2.414666 2.108073 3.325103 0.000000 16 O 2.446148 1.392259 3.326316 2.032227 2.853945 17 C 2.385841 3.046901 2.828762 3.772947 1.453101 18 H 3.282286 3.982350 3.764822 4.791044 2.040219 19 H 2.677410 3.467680 2.696193 3.964926 2.095892 20 H 2.646901 2.783966 3.218268 3.420851 2.092337 21 C 3.096627 2.477537 4.143238 3.345806 2.979246 22 H 3.688497 2.948495 4.721020 3.711059 3.766006 23 H 2.771983 2.672248 3.832029 3.701538 2.269899 24 H 3.931815 3.293853 4.940757 4.055597 3.624658 16 17 18 19 20 16 O 0.000000 17 C 3.141934 0.000000 18 H 3.891066 1.079137 0.000000 19 H 3.833267 1.083912 1.766701 0.000000 20 H 2.507607 1.079691 1.771963 1.766162 0.000000 21 C 1.447104 3.415534 3.811495 4.365450 2.933287 22 H 2.082858 4.417796 4.811293 5.344639 3.989479 23 H 2.096630 2.903757 3.137524 3.916046 2.753936 24 H 2.023844 3.674113 3.907215 4.651393 2.999605 21 22 23 24 21 C 0.000000 22 H 1.078753 0.000000 23 H 1.080487 1.774569 0.000000 24 H 1.079160 1.756519 1.770438 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.708017 0.952246 0.939140 2 1 0 1.588316 1.076421 1.998519 3 6 0 2.193936 -0.265931 0.458774 4 1 0 2.485137 -1.013467 1.172713 5 6 0 1.118142 1.847061 0.083236 6 1 0 0.589551 2.699743 0.475426 7 1 0 1.502547 1.970130 -0.910624 8 6 0 2.054501 -0.625196 -0.856277 9 1 0 2.073232 0.113556 -1.630360 10 1 0 2.300723 -1.620794 -1.166847 11 6 0 -0.546100 0.750154 -0.725739 12 6 0 -0.205541 -0.544404 -1.065050 13 1 0 -0.618005 1.454324 -1.530519 14 1 0 -0.021848 -0.773786 -2.094253 15 8 0 -1.419596 0.980084 0.360650 16 8 0 -0.669603 -1.669552 -0.388978 17 6 0 -2.791602 0.602265 0.066782 18 1 0 -3.359809 0.794845 0.963772 19 1 0 -3.185278 1.200508 -0.746845 20 1 0 -2.848464 -0.443411 -0.196013 21 6 0 -0.557661 -1.787441 1.048966 22 1 0 0.416116 -2.165825 1.317839 23 1 0 -0.744177 -0.840897 1.535503 24 1 0 -1.306593 -2.508124 1.339312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7571839 1.1563409 0.9083278 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.3101349025 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083472246 A.U. after 13 cycles Convg = 0.3164D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000928646 -0.001246990 0.000073939 2 1 0.000025129 0.000139482 0.000145456 3 6 -0.000670009 0.001307421 0.000195851 4 1 0.000337584 -0.000076866 0.000008833 5 6 -0.001227064 0.003386246 0.000106970 6 1 0.001931132 -0.002679102 -0.000271253 7 1 -0.000218635 0.000050762 -0.000150124 8 6 -0.003465043 0.000429729 -0.001279608 9 1 0.000884319 0.000133318 0.000347229 10 1 0.001497755 -0.001147511 -0.000171455 11 6 0.002437781 -0.006341732 -0.000549950 12 6 0.000383440 0.000823681 0.002354254 13 1 -0.000272603 0.002073331 0.000410380 14 1 -0.000880291 -0.000259216 -0.000791040 15 8 -0.000345604 0.001373373 -0.002267702 16 8 -0.000135338 0.001530667 0.001540548 17 6 -0.000617089 0.001002774 -0.000253357 18 1 -0.000180777 0.000108028 0.000003891 19 1 -0.000189339 0.000130031 0.000009527 20 1 -0.000173917 -0.000184788 0.000404129 21 6 -0.002961676 0.001952040 -0.000152375 22 1 -0.000248128 0.000205826 0.000711813 23 1 0.002659388 -0.002989402 0.000140685 24 1 0.000500340 0.000278900 -0.000566641 ------------------------------------------------------------------- Cartesian Forces: Max 0.006341732 RMS 0.001441199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003316536 RMS 0.000644988 Search for a saddle point. Step number 85 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 51 53 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04493 0.00104 0.00260 0.00441 0.00636 Eigenvalues --- 0.00772 0.01269 0.01386 0.01644 0.01730 Eigenvalues --- 0.01919 0.02071 0.02304 0.02483 0.02807 Eigenvalues --- 0.03266 0.03668 0.03863 0.04625 0.05109 Eigenvalues --- 0.06363 0.06734 0.06958 0.07658 0.08262 Eigenvalues --- 0.08866 0.09583 0.09898 0.10592 0.10716 Eigenvalues --- 0.11204 0.12188 0.12689 0.13141 0.14099 Eigenvalues --- 0.14565 0.14940 0.15428 0.16317 0.17569 Eigenvalues --- 0.21049 0.22150 0.27192 0.29163 0.29679 Eigenvalues --- 0.29971 0.30426 0.31079 0.32410 0.33383 Eigenvalues --- 0.34124 0.34847 0.37555 0.37837 0.39446 Eigenvalues --- 0.39770 0.39953 0.40302 0.40507 0.41054 Eigenvalues --- 0.42215 0.44003 0.46160 0.49022 0.70147 Eigenvalues --- 2.26374 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.45657 -0.32990 -0.32413 -0.25143 -0.23717 D6 D10 D57 R15 D18 1 -0.21980 -0.16260 -0.14943 -0.13793 0.13678 RFO step: Lambda0=1.109476065D-06 Lambda=-6.62491156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03668309 RMS(Int)= 0.00067908 Iteration 2 RMS(Cart)= 0.00077047 RMS(Int)= 0.00025530 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00025530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02830 -0.00008 0.00000 -0.00013 -0.00013 2.02816 R2 2.63941 -0.00120 0.00000 -0.00302 -0.00276 2.63665 R3 2.59190 0.00008 0.00000 -0.00017 -0.00004 2.59186 R4 2.02943 -0.00006 0.00000 -0.00005 -0.00005 2.02938 R5 2.58960 -0.00058 0.00000 -0.00327 -0.00314 2.58646 R6 2.03555 -0.00282 0.00000 -0.00922 -0.00905 2.02650 R7 2.02710 -0.00023 0.00000 -0.00102 -0.00073 2.02636 R8 4.06504 0.00009 0.00000 -0.00866 -0.00885 4.05618 R9 4.54032 -0.00002 0.00000 -0.02695 -0.02702 4.51330 R10 4.83024 -0.00058 0.00000 -0.01734 -0.01731 4.81293 R11 4.51936 -0.00007 0.00000 -0.00248 -0.00278 4.51658 R12 2.02237 0.00070 0.00000 0.00171 0.00188 2.02425 R13 2.02500 0.00131 0.00000 0.00535 0.00522 2.03022 R14 4.29176 -0.00006 0.00000 0.01430 0.01434 4.30610 R15 4.57684 -0.00024 0.00000 0.02705 0.02692 4.60376 R16 6.96890 -0.00085 0.00000 -0.17370 -0.17418 6.79472 R17 4.60771 -0.00008 0.00000 -0.01234 -0.01245 4.59526 R18 5.15807 0.00059 0.00000 0.02091 0.02137 5.17943 R19 2.60960 -0.00242 0.00000 -0.00772 -0.00799 2.60160 R20 2.02536 0.00145 0.00000 0.00360 0.00383 2.02918 R21 2.66987 0.00331 0.00000 0.00778 0.00778 2.67765 R22 2.02264 -0.00096 0.00000 -0.00356 -0.00334 2.01930 R23 2.63099 -0.00151 0.00000 -0.00110 -0.00125 2.62974 R24 2.74596 -0.00004 0.00000 -0.00280 -0.00280 2.74316 R25 2.73463 0.00069 0.00000 0.00014 0.00038 2.73501 R26 2.03927 0.00017 0.00000 0.00042 0.00042 2.03970 R27 2.04830 0.00001 0.00000 0.00029 0.00029 2.04858 R28 2.04032 -0.00022 0.00000 -0.00005 -0.00005 2.04027 R29 2.03855 0.00007 0.00000 0.00078 0.00078 2.03933 R30 2.04183 -0.00332 0.00000 -0.01085 -0.01016 2.03166 R31 2.03932 0.00063 0.00000 0.00128 0.00128 2.04059 A1 2.07049 0.00006 0.00000 -0.00043 -0.00047 2.07002 A2 2.08573 -0.00032 0.00000 -0.00377 -0.00377 2.08196 A3 2.09903 0.00024 0.00000 0.00358 0.00361 2.10263 A4 2.06326 0.00028 0.00000 0.00038 0.00038 2.06364 A5 2.12152 0.00003 0.00000 0.00248 0.00249 2.12401 A6 2.07495 -0.00032 0.00000 -0.00251 -0.00253 2.07242 A7 2.09472 -0.00045 0.00000 -0.00286 -0.00285 2.09187 A8 2.09313 -0.00010 0.00000 0.00117 0.00132 2.09445 A9 1.80774 -0.00019 0.00000 -0.00188 -0.00195 1.80580 A10 2.24371 0.00031 0.00000 0.01023 0.00960 2.25331 A11 2.00685 0.00044 0.00000 0.00258 0.00246 2.00932 A12 1.59014 0.00012 0.00000 -0.02291 -0.02280 1.56735 A13 1.21899 0.00007 0.00000 0.01568 0.01589 1.23487 A14 2.10757 0.00025 0.00000 0.00318 0.00320 2.11077 A15 2.09246 0.00048 0.00000 0.00605 0.00595 2.09841 A16 1.75193 -0.00001 0.00000 0.00640 0.00610 1.75803 A17 2.20661 -0.00020 0.00000 0.00186 0.00133 2.20794 A18 1.01238 0.00000 0.00000 -0.00561 -0.00454 1.00784 A19 2.01274 -0.00066 0.00000 -0.00811 -0.00805 2.00469 A20 1.25312 0.00002 0.00000 -0.02443 -0.02426 1.22886 A21 2.12090 0.00012 0.00000 0.02992 0.02998 2.15089 A22 1.56264 -0.00029 0.00000 0.01312 0.01329 1.57593 A23 1.88389 0.00016 0.00000 -0.02180 -0.02248 1.86142 A24 0.80445 0.00006 0.00000 0.02801 0.02785 0.83230 A25 1.24223 -0.00020 0.00000 0.02353 0.02338 1.26561 A26 1.96020 0.00010 0.00000 0.00256 0.00222 1.96242 A27 1.67716 -0.00021 0.00000 0.00181 0.00197 1.67913 A28 0.74755 -0.00042 0.00000 0.00059 0.00066 0.74821 A29 2.37593 -0.00055 0.00000 0.00619 0.00558 2.38151 A30 1.45206 -0.00046 0.00000 -0.02885 -0.02865 1.42341 A31 1.35842 0.00002 0.00000 0.01149 0.01173 1.37014 A32 1.82137 0.00008 0.00000 -0.01250 -0.01259 1.80878 A33 1.22841 -0.00001 0.00000 0.00454 0.00483 1.23324 A34 2.10138 -0.00032 0.00000 0.00919 0.00908 2.11046 A35 2.03528 0.00108 0.00000 0.01657 0.01664 2.05192 A36 2.08745 0.00040 0.00000 -0.00313 -0.00313 2.08432 A37 2.01417 -0.00134 0.00000 -0.01065 -0.01066 2.00351 A38 1.82986 0.00032 0.00000 0.00620 0.00592 1.83578 A39 1.83206 0.00005 0.00000 -0.00571 -0.00539 1.82667 A40 0.70692 0.00016 0.00000 -0.00232 -0.00238 0.70454 A41 1.60528 0.00040 0.00000 0.02187 0.02182 1.62711 A42 1.23925 0.00005 0.00000 -0.00642 -0.00631 1.23294 A43 2.26812 0.00024 0.00000 -0.00866 -0.00853 2.25959 A44 2.22092 0.00055 0.00000 0.00602 0.00539 2.22632 A45 1.28913 -0.00033 0.00000 0.01612 0.01601 1.30514 A46 1.57627 0.00017 0.00000 -0.01039 -0.00990 1.56637 A47 2.07088 0.00062 0.00000 0.00707 0.00726 2.07813 A48 2.16046 -0.00082 0.00000 -0.01194 -0.01227 2.14819 A49 1.92938 0.00007 0.00000 0.00218 0.00233 1.93171 A50 1.96701 0.00313 0.00000 0.01012 0.01012 1.97713 A51 2.12066 0.00045 0.00000 -0.00068 -0.00121 2.11945 A52 1.85736 -0.00003 0.00000 -0.00128 -0.00128 1.85607 A53 1.92968 0.00008 0.00000 0.00151 0.00151 1.93119 A54 1.92919 -0.00056 0.00000 -0.00186 -0.00186 1.92733 A55 1.91156 -0.00007 0.00000 -0.00126 -0.00126 1.91030 A56 1.92561 0.00030 0.00000 0.00074 0.00074 1.92635 A57 1.90997 0.00028 0.00000 0.00206 0.00206 1.91203 A58 1.92418 -0.00018 0.00000 -0.00196 -0.00247 1.92170 A59 1.94198 0.00017 0.00000 -0.00400 -0.00309 1.93889 A60 1.84218 -0.00029 0.00000 -0.00061 -0.00059 1.84159 A61 1.92930 -0.00047 0.00000 -0.00431 -0.00446 1.92483 A62 1.90198 0.00053 0.00000 0.00584 0.00585 1.90782 A63 1.92206 0.00026 0.00000 0.00551 0.00519 1.92725 A64 1.18984 0.00022 0.00000 0.03514 0.03553 1.22536 D1 -0.06238 0.00013 0.00000 0.00307 0.00301 -0.05937 D2 2.84552 0.00005 0.00000 0.00447 0.00438 2.84991 D3 -2.95106 0.00026 0.00000 0.00639 0.00639 -2.94467 D4 -0.04316 0.00017 0.00000 0.00778 0.00777 -0.03539 D5 0.06383 0.00012 0.00000 -0.00130 -0.00146 0.06237 D6 2.74408 -0.00003 0.00000 0.00154 0.00148 2.74556 D7 -1.84403 -0.00021 0.00000 0.00450 0.00429 -1.83974 D8 -2.01798 0.00014 0.00000 0.02967 0.02996 -1.98802 D9 2.95031 0.00006 0.00000 -0.00415 -0.00438 2.94593 D10 -0.65262 -0.00010 0.00000 -0.00130 -0.00144 -0.65406 D11 1.04245 -0.00028 0.00000 0.00166 0.00137 1.04382 D12 0.86850 0.00008 0.00000 0.02683 0.02704 0.89554 D13 0.57435 0.00007 0.00000 -0.00203 -0.00197 0.57238 D14 -2.97989 0.00011 0.00000 -0.00077 -0.00069 -2.98058 D15 -1.01832 0.00021 0.00000 0.00974 0.01006 -1.00826 D16 -0.98387 -0.00002 0.00000 0.02814 0.02820 -0.95567 D17 -1.34926 0.00003 0.00000 -0.03563 -0.03610 -1.38536 D18 -2.80245 0.00006 0.00000 -0.00024 -0.00020 -2.80266 D19 -0.07350 0.00010 0.00000 0.00101 0.00107 -0.07243 D20 1.88806 0.00020 0.00000 0.01152 0.01182 1.89988 D21 1.92252 -0.00003 0.00000 0.02992 0.02996 1.95248 D22 1.55713 0.00002 0.00000 -0.03385 -0.03434 1.52279 D23 -0.75742 0.00008 0.00000 -0.03716 -0.03690 -0.79431 D24 1.43308 0.00047 0.00000 -0.03866 -0.03844 1.39464 D25 1.01382 -0.00029 0.00000 -0.04367 -0.04370 0.97013 D26 -1.28627 0.00047 0.00000 -0.02971 -0.02939 -1.31566 D27 1.40632 -0.00009 0.00000 -0.00162 -0.00153 1.40479 D28 -0.89377 0.00067 0.00000 0.01234 0.01277 -0.88100 D29 -2.17493 -0.00024 0.00000 -0.08781 -0.08773 -2.26266 D30 2.20731 -0.00050 0.00000 -0.07590 -0.07623 2.13107 D31 -0.17581 0.00024 0.00000 -0.06932 -0.06861 -0.24442 D32 1.42630 -0.00001 0.00000 -0.03638 -0.03615 1.39015 D33 1.27527 -0.00021 0.00000 -0.03767 -0.03762 1.23765 D34 -0.15477 0.00030 0.00000 0.04563 0.04554 -0.10923 D35 -0.55349 0.00003 0.00000 0.03442 0.03458 -0.51890 D36 -0.17590 0.00018 0.00000 0.06151 0.06150 -0.11440 D37 -1.76426 -0.00015 0.00000 0.03052 0.03053 -1.73373 D38 1.93828 0.00010 0.00000 0.03519 0.03511 1.97338 D39 -0.28494 0.00031 0.00000 0.06396 0.06395 -0.22099 D40 -0.68365 0.00004 0.00000 0.05275 0.05299 -0.63066 D41 -0.30606 0.00019 0.00000 0.07984 0.07991 -0.22615 D42 -1.89443 -0.00014 0.00000 0.04885 0.04895 -1.84548 D43 1.80811 0.00010 0.00000 0.05352 0.05352 1.86163 D44 0.31379 0.00025 0.00000 0.04001 0.03981 0.35360 D45 -0.08493 -0.00001 0.00000 0.02880 0.02886 -0.05607 D46 0.29266 0.00013 0.00000 0.05590 0.05577 0.34844 D47 -1.29571 -0.00020 0.00000 0.02491 0.02481 -1.27090 D48 2.40683 0.00005 0.00000 0.02958 0.02939 2.43622 D49 1.62220 0.00042 0.00000 0.04166 0.04146 1.66366 D50 1.22349 0.00015 0.00000 0.03045 0.03050 1.25399 D51 1.60108 0.00030 0.00000 0.05754 0.05742 1.65849 D52 0.01271 -0.00003 0.00000 0.02656 0.02645 0.03916 D53 -2.56794 0.00021 0.00000 0.03123 0.03103 -2.53691 D54 -2.09932 0.00024 0.00000 0.04333 0.04329 -2.05603 D55 -2.49803 -0.00003 0.00000 0.03212 0.03233 -2.46570 D56 -2.12044 0.00012 0.00000 0.05922 0.05925 -2.06119 D57 2.57438 -0.00021 0.00000 0.02823 0.02829 2.60266 D58 -0.00627 0.00004 0.00000 0.03290 0.03286 0.02659 D59 2.93683 -0.00073 0.00000 -0.05079 -0.05074 2.88609 D60 2.64811 -0.00006 0.00000 -0.06106 -0.06079 2.58732 D61 2.73404 -0.00083 0.00000 -0.03389 -0.03384 2.70021 D62 -1.25223 -0.00058 0.00000 -0.04775 -0.04800 -1.30024 D63 1.31613 0.00000 0.00000 -0.03748 -0.03760 1.27854 D64 1.18989 -0.00006 0.00000 -0.06225 -0.06210 1.12779 D65 1.33055 -0.00012 0.00000 -0.04572 -0.04587 1.28468 D66 1.48983 0.00035 0.00000 -0.06779 -0.06767 1.42216 D67 -0.90213 0.00002 0.00000 -0.05731 -0.05700 -0.95913 D68 2.76139 0.00006 0.00000 -0.05478 -0.05462 2.70677 D69 3.11727 -0.00010 0.00000 -0.01036 -0.01036 3.10691 D70 -1.09143 -0.00016 0.00000 -0.01180 -0.01181 -1.10324 D71 1.02618 -0.00013 0.00000 -0.00945 -0.00945 1.01673 D72 -1.47410 0.00053 0.00000 -0.00204 -0.00191 -1.47601 D73 0.67294 -0.00008 0.00000 -0.01170 -0.01144 0.66151 D74 2.75762 0.00015 0.00000 -0.00760 -0.00722 2.75039 D75 -1.01606 0.00025 0.00000 -0.01770 -0.01716 -1.03322 D76 1.12804 -0.00019 0.00000 -0.02604 -0.02556 1.10249 D77 -3.05250 0.00034 0.00000 -0.01795 -0.01777 -3.07027 Item Value Threshold Converged? Maximum Force 0.003317 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.172753 0.001800 NO RMS Displacement 0.036685 0.001200 NO Predicted change in Energy=-3.831256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218210 1.420961 0.001299 2 1 0 -2.210042 1.418488 -0.408755 3 6 0 -0.385623 0.331708 -0.257674 4 1 0 -0.788268 -0.495020 -0.812343 5 6 0 -0.700038 2.590104 0.497042 6 1 0 -1.306794 3.473917 0.523858 7 1 0 0.095346 2.561908 1.215657 8 6 0 0.968208 0.400405 -0.068609 9 1 0 1.385414 1.005044 0.711001 10 1 0 1.603399 -0.395006 -0.412225 11 6 0 0.708491 3.190057 -1.007387 12 6 0 1.498988 2.146437 -1.433184 13 1 0 1.136772 3.885612 -0.310378 14 1 0 2.484696 2.045034 -1.033265 15 8 0 -0.244162 3.748867 -1.895042 16 8 0 1.434148 1.620247 -2.719832 17 6 0 0.350371 4.581629 -2.924721 18 1 0 -0.462149 4.916106 -3.551584 19 1 0 0.843646 5.440572 -2.484166 20 1 0 1.062754 4.013640 -3.504011 21 6 0 0.186943 1.143754 -3.278511 22 1 0 0.009322 0.124009 -2.973266 23 1 0 -0.634566 1.770303 -2.981152 24 1 0 0.318497 1.178068 -4.349754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073257 0.000000 3 C 1.395256 2.128948 0.000000 4 H 2.125523 2.417817 1.073900 0.000000 5 C 1.371554 2.115010 2.401834 3.352651 0.000000 6 H 2.120270 2.431134 3.366426 4.219806 1.072378 7 H 2.121757 3.043179 2.715847 3.773376 1.072305 8 C 2.413886 3.354618 1.368693 2.107162 2.810301 9 H 2.730480 3.788416 2.127977 3.048879 2.628176 10 H 3.380860 4.222689 2.123254 2.426967 3.878592 11 C 2.803449 3.466216 3.151081 3.982226 2.146440 12 C 3.157091 3.916154 2.868244 3.548842 2.959448 13 H 3.423096 4.159031 3.866613 4.811204 2.388334 14 H 3.895036 4.777356 3.431582 4.148852 3.575119 15 O 3.156585 3.391814 3.791828 4.413487 2.696780 16 O 3.805164 4.319942 3.321764 3.612756 3.980409 17 C 4.583870 4.784481 5.071159 5.615248 4.096095 18 H 5.040897 5.016556 5.645565 6.073721 4.675280 19 H 5.156167 5.459808 5.706913 6.378824 4.404058 20 H 4.920567 5.198713 5.117922 5.567709 4.598077 21 C 3.578890 3.749202 3.180048 3.117467 4.139260 22 H 3.469432 3.630147 2.752010 2.385149 4.316000 23 H 3.059036 3.036960 3.090123 3.139912 3.574101 24 H 4.620836 4.688580 4.237597 4.066624 5.150019 6 7 8 9 10 6 H 0.000000 7 H 1.810067 0.000000 8 C 3.869512 2.661452 0.000000 9 H 3.657641 2.083934 1.071187 0.000000 10 H 4.930927 3.696967 1.074345 1.808119 0.000000 11 C 2.546893 2.390072 2.954812 2.861007 3.742693 12 C 3.669417 3.026415 2.278689 2.431709 2.740838 13 H 2.614662 2.272784 3.497647 3.066384 4.307181 14 H 4.340706 3.321717 2.436206 2.309212 2.667615 15 O 2.656287 3.346728 4.002237 4.120139 4.773250 16 O 4.633613 4.262298 2.955350 3.485895 3.068377 17 C 3.983204 4.613788 5.101150 5.204012 5.713984 18 H 4.404834 5.345992 5.879506 6.072851 6.506149 19 H 4.188118 4.747141 5.590503 5.493315 6.238921 20 H 4.704230 5.031766 4.986622 5.188650 5.411802 21 C 4.703076 4.713502 3.386209 4.167947 3.548200 22 H 5.018358 4.847456 3.071301 4.030344 3.060946 23 H 3.954654 4.332738 3.595610 4.277608 4.036884 24 H 5.627129 5.739217 4.399441 5.174890 4.430538 11 12 13 14 15 11 C 0.000000 12 C 1.376710 0.000000 13 H 1.073798 2.101576 0.000000 14 H 2.113445 1.068568 2.393155 0.000000 15 O 1.416951 2.412398 2.106380 3.330522 0.000000 16 O 2.433792 1.391597 3.320508 2.031896 2.833377 17 C 2.396016 3.078012 2.817384 3.816708 1.451620 18 H 3.289769 4.000592 3.758175 4.823783 2.038159 19 H 2.695174 3.519284 2.688713 4.040772 2.095772 20 H 2.652720 2.822246 3.197055 3.464378 2.089716 21 C 3.101189 2.476301 4.150876 3.336631 2.981016 22 H 3.708661 2.946383 4.744657 3.685297 3.790306 23 H 2.777634 2.662655 3.839948 3.687754 2.290582 24 H 3.920664 3.292062 4.931219 4.055015 3.598778 16 17 18 19 20 16 O 0.000000 17 C 3.160116 0.000000 18 H 3.892357 1.079361 0.000000 19 H 3.872869 1.084063 1.766224 0.000000 20 H 2.545820 1.079665 1.772579 1.767548 0.000000 21 C 1.447305 3.459893 3.837516 4.418698 3.009011 22 H 2.081607 4.470911 4.849838 5.403810 4.064559 23 H 2.090546 2.979402 3.201749 3.987854 2.861265 24 H 2.024067 3.689981 3.901206 4.682429 3.051175 21 22 23 24 21 C 0.000000 22 H 1.079168 0.000000 23 H 1.075110 1.767749 0.000000 24 H 1.079836 1.761065 1.769785 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.693245 0.995200 0.922196 2 1 0 1.566974 1.152338 1.976352 3 6 0 2.185251 -0.234849 0.484419 4 1 0 2.471889 -0.959509 1.223314 5 6 0 1.101470 1.861778 0.039017 6 1 0 0.568796 2.717059 0.406097 7 1 0 1.486634 1.958299 -0.957060 8 6 0 2.061076 -0.636699 -0.818048 9 1 0 2.084551 0.074748 -1.618506 10 1 0 2.312448 -1.642413 -1.100129 11 6 0 -0.554531 0.735257 -0.732876 12 6 0 -0.201498 -0.550802 -1.074563 13 1 0 -0.654166 1.450903 -1.527209 14 1 0 -0.005793 -0.780493 -2.099639 15 8 0 -1.414752 0.950634 0.372286 16 8 0 -0.675138 -1.672826 -0.401311 17 6 0 -2.799342 0.613409 0.095899 18 1 0 -3.342408 0.783990 1.012961 19 1 0 -3.199538 1.250582 -0.684516 20 1 0 -2.882817 -0.420528 -0.203571 21 6 0 -0.519536 -1.815552 1.030509 22 1 0 0.451652 -2.226913 1.258937 23 1 0 -0.651812 -0.872708 1.529919 24 1 0 -1.284104 -2.514266 1.335924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7465320 1.1620000 0.9058574 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.1994026362 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083846715 A.U. after 12 cycles Convg = 0.5805D-08 -V/T = 2.0025 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 -0.000262246 0.000253400 -0.000004180 2 1 -0.000003599 0.000004356 -0.000014954 3 6 -0.000034748 -0.000222564 -0.000092084 4 1 0.000001456 0.000004289 -0.000000042 5 6 0.000280053 -0.000381600 0.000139398 6 1 -0.000086643 0.000298664 0.000087968 7 1 0.000067557 0.000004217 0.000048080 8 6 0.000249055 0.000120314 -0.000101569 9 1 -0.000045626 -0.000127274 0.000083013 10 1 -0.000305115 0.000061763 0.000004894 11 6 -0.000248561 0.000499352 -0.000260209 12 6 -0.000017890 0.000295568 0.000054987 13 1 0.000066784 -0.000099659 -0.000208564 14 1 0.000156189 -0.000050147 0.000147299 15 8 -0.000120864 -0.000666358 0.000019820 16 8 0.000187087 0.000089272 -0.000206079 17 6 0.000101980 -0.000056965 0.000166998 18 1 0.000021625 -0.000023516 -0.000012959 19 1 0.000003149 -0.000001538 -0.000005699 20 1 0.000026869 -0.000090879 -0.000001428 21 6 0.000200220 0.000088809 0.000129109 22 1 0.000023302 -0.000051263 -0.000097343 23 1 -0.000244252 -0.000003129 0.000071661 24 1 -0.000015781 0.000054889 0.000051881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666358 RMS 0.000169827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000706974 RMS 0.000111802 Search for a saddle point. Step number 86 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 50 54 55 60 61 62 68 70 74 75 76 77 78 79 80 81 82 83 84 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04499 0.00112 0.00248 0.00443 0.00516 Eigenvalues --- 0.00687 0.01247 0.01370 0.01623 0.01697 Eigenvalues --- 0.01887 0.02076 0.02234 0.02467 0.02801 Eigenvalues --- 0.03229 0.03615 0.03768 0.04610 0.05105 Eigenvalues --- 0.06327 0.06731 0.06982 0.07680 0.08273 Eigenvalues --- 0.08878 0.09579 0.09838 0.10561 0.10709 Eigenvalues --- 0.11203 0.12170 0.12643 0.13125 0.14079 Eigenvalues --- 0.14576 0.14992 0.15463 0.16338 0.17584 Eigenvalues --- 0.21054 0.22144 0.27348 0.29326 0.29771 Eigenvalues --- 0.29999 0.30435 0.31055 0.32340 0.33401 Eigenvalues --- 0.34130 0.34853 0.37568 0.37840 0.39445 Eigenvalues --- 0.39775 0.39951 0.40295 0.40509 0.41069 Eigenvalues --- 0.42189 0.44020 0.46188 0.49052 0.69752 Eigenvalues --- 2.22853 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.45524 -0.32950 -0.32817 -0.26101 -0.23392 D6 D10 D57 R15 D18 1 -0.21876 -0.16201 -0.14690 -0.14049 0.13826 RFO step: Lambda0=7.026273587D-08 Lambda=-6.40019988D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02036167 RMS(Int)= 0.00019535 Iteration 2 RMS(Cart)= 0.00021954 RMS(Int)= 0.00007630 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02816 0.00001 0.00000 -0.00010 -0.00010 2.02806 R2 2.63665 0.00017 0.00000 -0.00023 -0.00017 2.63648 R3 2.59186 -0.00004 0.00000 -0.00017 -0.00014 2.59172 R4 2.02938 0.00000 0.00000 0.00001 0.00001 2.02939 R5 2.58646 0.00016 0.00000 0.00045 0.00048 2.58694 R6 2.02650 0.00022 0.00000 0.00224 0.00231 2.02881 R7 2.02636 0.00004 0.00000 0.00021 0.00033 2.02669 R8 4.05618 0.00002 0.00000 -0.01303 -0.01312 4.04307 R9 4.51330 -0.00005 0.00000 -0.02400 -0.02401 4.48928 R10 4.81293 0.00011 0.00000 -0.01590 -0.01587 4.79706 R11 4.51658 0.00000 0.00000 -0.00242 -0.00251 4.51408 R12 2.02425 -0.00002 0.00000 -0.00102 -0.00092 2.02333 R13 2.03022 -0.00017 0.00000 -0.00173 -0.00175 2.02847 R14 4.30610 -0.00002 0.00000 0.01403 0.01395 4.32005 R15 4.60376 0.00005 0.00000 0.02408 0.02404 4.62780 R16 6.79472 -0.00003 0.00000 -0.06617 -0.06629 6.72842 R17 4.59526 0.00008 0.00000 -0.00297 -0.00299 4.59227 R18 5.17943 -0.00005 0.00000 0.02024 0.02034 5.19978 R19 2.60160 -0.00030 0.00000 0.00058 0.00052 2.60212 R20 2.02918 -0.00014 0.00000 -0.00113 -0.00108 2.02810 R21 2.67765 -0.00046 0.00000 -0.00306 -0.00306 2.67459 R22 2.01930 0.00018 0.00000 0.00109 0.00117 2.02047 R23 2.62974 0.00005 0.00000 0.00153 0.00154 2.63128 R24 2.74316 -0.00014 0.00000 -0.00036 -0.00036 2.74281 R25 2.73501 -0.00004 0.00000 -0.00136 -0.00124 2.73377 R26 2.03970 -0.00002 0.00000 -0.00008 -0.00008 2.03962 R27 2.04858 0.00000 0.00000 0.00013 0.00013 2.04872 R28 2.04027 0.00007 0.00000 -0.00008 -0.00008 2.04019 R29 2.03933 0.00002 0.00000 0.00024 0.00024 2.03957 R30 2.03166 0.00014 0.00000 0.00157 0.00171 2.03338 R31 2.04059 -0.00005 0.00000 -0.00036 -0.00036 2.04024 A1 2.07002 0.00001 0.00000 0.00056 0.00053 2.07054 A2 2.08196 0.00002 0.00000 0.00062 0.00060 2.08256 A3 2.10263 -0.00004 0.00000 -0.00089 -0.00084 2.10180 A4 2.06364 0.00000 0.00000 -0.00025 -0.00028 2.06335 A5 2.12401 -0.00002 0.00000 0.00128 0.00132 2.12533 A6 2.07242 0.00001 0.00000 0.00018 0.00015 2.07258 A7 2.09187 0.00002 0.00000 -0.00052 -0.00059 2.09128 A8 2.09445 0.00004 0.00000 -0.00086 -0.00077 2.09368 A9 1.80580 -0.00003 0.00000 0.00148 0.00141 1.80721 A10 2.25331 -0.00004 0.00000 0.00679 0.00663 2.25994 A11 2.00932 -0.00004 0.00000 -0.00005 -0.00004 2.00927 A12 1.56735 -0.00004 0.00000 -0.01217 -0.01210 1.55525 A13 1.23487 0.00001 0.00000 0.01009 0.01010 1.24498 A14 2.11077 0.00003 0.00000 0.00096 0.00096 2.11173 A15 2.09841 -0.00008 0.00000 -0.00307 -0.00312 2.09530 A16 1.75803 -0.00002 0.00000 0.00323 0.00312 1.76115 A17 2.20794 0.00002 0.00000 -0.00006 -0.00030 2.20765 A18 1.00784 -0.00005 0.00000 0.00191 0.00223 1.01007 A19 2.00469 0.00002 0.00000 0.00202 0.00207 2.00676 A20 1.22886 0.00002 0.00000 -0.01536 -0.01526 1.21360 A21 2.15089 0.00001 0.00000 0.01453 0.01449 2.16538 A22 1.57593 0.00004 0.00000 0.01475 0.01486 1.59078 A23 1.86142 0.00004 0.00000 -0.01645 -0.01668 1.84474 A24 0.83230 0.00000 0.00000 0.01194 0.01190 0.84419 A25 1.26561 0.00004 0.00000 0.00966 0.00964 1.27526 A26 1.96242 0.00012 0.00000 0.00178 0.00168 1.96410 A27 1.67913 0.00007 0.00000 0.00297 0.00301 1.68214 A28 0.74821 0.00003 0.00000 0.00224 0.00228 0.75050 A29 2.38151 0.00017 0.00000 0.00625 0.00604 2.38755 A30 1.42341 -0.00005 0.00000 -0.01466 -0.01462 1.40879 A31 1.37014 0.00017 0.00000 0.00804 0.00813 1.37827 A32 1.80878 0.00009 0.00000 -0.00802 -0.00803 1.80075 A33 1.23324 0.00000 0.00000 0.00056 0.00061 1.23385 A34 2.11046 0.00015 0.00000 0.00761 0.00754 2.11800 A35 2.05192 -0.00001 0.00000 0.00044 0.00048 2.05240 A36 2.08432 -0.00041 0.00000 -0.00288 -0.00288 2.08144 A37 2.00351 0.00037 0.00000 0.00363 0.00361 2.00712 A38 1.83578 -0.00001 0.00000 0.00021 0.00015 1.83593 A39 1.82667 0.00008 0.00000 -0.00248 -0.00242 1.82425 A40 0.70454 -0.00003 0.00000 -0.00210 -0.00210 0.70244 A41 1.62711 0.00002 0.00000 0.00963 0.00963 1.63673 A42 1.23294 -0.00001 0.00000 -0.00339 -0.00330 1.22964 A43 2.25959 0.00006 0.00000 -0.00564 -0.00566 2.25393 A44 2.22632 -0.00005 0.00000 -0.00214 -0.00236 2.22396 A45 1.30514 0.00004 0.00000 0.01492 0.01491 1.32005 A46 1.56637 0.00008 0.00000 -0.00624 -0.00609 1.56028 A47 2.07813 0.00002 0.00000 -0.00130 -0.00125 2.07688 A48 2.14819 -0.00008 0.00000 -0.00292 -0.00300 2.14519 A49 1.93171 0.00003 0.00000 0.00303 0.00308 1.93479 A50 1.97713 -0.00071 0.00000 0.00154 0.00154 1.97868 A51 2.11945 -0.00010 0.00000 -0.00403 -0.00412 2.11533 A52 1.85607 0.00003 0.00000 -0.00041 -0.00041 1.85566 A53 1.93119 0.00003 0.00000 -0.00034 -0.00034 1.93085 A54 1.92733 -0.00012 0.00000 0.00143 0.00143 1.92876 A55 1.91030 0.00002 0.00000 -0.00027 -0.00027 1.91003 A56 1.92635 0.00001 0.00000 -0.00076 -0.00076 1.92559 A57 1.91203 0.00003 0.00000 0.00032 0.00032 1.91234 A58 1.92170 0.00001 0.00000 0.00089 0.00084 1.92254 A59 1.93889 0.00007 0.00000 0.00055 0.00064 1.93953 A60 1.84159 -0.00004 0.00000 0.00014 0.00014 1.84173 A61 1.92483 0.00003 0.00000 0.00020 0.00021 1.92504 A62 1.90782 -0.00002 0.00000 -0.00053 -0.00053 1.90729 A63 1.92725 -0.00005 0.00000 -0.00126 -0.00132 1.92593 A64 1.22536 0.00003 0.00000 0.00626 0.00628 1.23165 D1 -0.05937 0.00000 0.00000 -0.00138 -0.00138 -0.06075 D2 2.84991 -0.00003 0.00000 0.00462 0.00459 2.85449 D3 -2.94467 0.00004 0.00000 -0.00279 -0.00274 -2.94741 D4 -0.03539 0.00002 0.00000 0.00321 0.00323 -0.03216 D5 0.06237 -0.00005 0.00000 -0.00034 -0.00042 0.06196 D6 2.74556 0.00001 0.00000 -0.00388 -0.00389 2.74167 D7 -1.83974 -0.00001 0.00000 0.00276 0.00271 -1.83703 D8 -1.98802 0.00004 0.00000 0.01341 0.01350 -1.97452 D9 2.94593 -0.00009 0.00000 0.00107 0.00093 2.94687 D10 -0.65406 -0.00003 0.00000 -0.00247 -0.00254 -0.65660 D11 1.04382 -0.00006 0.00000 0.00417 0.00406 1.04788 D12 0.89554 0.00000 0.00000 0.01482 0.01485 0.91039 D13 0.57238 0.00006 0.00000 -0.00070 -0.00066 0.57173 D14 -2.98058 0.00000 0.00000 -0.00051 -0.00045 -2.98103 D15 -1.00826 0.00000 0.00000 0.00668 0.00678 -1.00148 D16 -0.95567 0.00001 0.00000 0.01965 0.01966 -0.93601 D17 -1.38536 0.00008 0.00000 -0.01912 -0.01913 -1.40448 D18 -2.80266 0.00004 0.00000 0.00528 0.00529 -2.79737 D19 -0.07243 -0.00002 0.00000 0.00546 0.00550 -0.06694 D20 1.89988 -0.00002 0.00000 0.01266 0.01273 1.91261 D21 1.95248 -0.00002 0.00000 0.02563 0.02561 1.97808 D22 1.52279 0.00005 0.00000 -0.01314 -0.01318 1.50961 D23 -0.79431 -0.00006 0.00000 -0.02366 -0.02360 -0.81791 D24 1.39464 -0.00045 0.00000 -0.02451 -0.02446 1.37017 D25 0.97013 -0.00003 0.00000 -0.02456 -0.02459 0.94554 D26 -1.31566 0.00003 0.00000 -0.01976 -0.01970 -1.33536 D27 1.40479 -0.00013 0.00000 0.00120 0.00121 1.40600 D28 -0.88100 -0.00007 0.00000 0.00600 0.00610 -0.87490 D29 -2.26266 0.00000 0.00000 -0.04273 -0.04269 -2.30535 D30 2.13107 -0.00001 0.00000 -0.03836 -0.03858 2.09250 D31 -0.24442 -0.00012 0.00000 -0.03715 -0.03701 -0.28143 D32 1.39015 -0.00011 0.00000 -0.01263 -0.01263 1.37752 D33 1.23765 -0.00007 0.00000 -0.01214 -0.01218 1.22547 D34 -0.10923 0.00002 0.00000 0.02581 0.02578 -0.08345 D35 -0.51890 0.00001 0.00000 0.02091 0.02097 -0.49793 D36 -0.11440 0.00006 0.00000 0.03762 0.03753 -0.07687 D37 -1.73373 0.00001 0.00000 0.01912 0.01913 -1.71461 D38 1.97338 0.00005 0.00000 0.02062 0.02058 1.99396 D39 -0.22099 0.00003 0.00000 0.03787 0.03794 -0.18305 D40 -0.63066 0.00002 0.00000 0.03297 0.03313 -0.59753 D41 -0.22615 0.00008 0.00000 0.04968 0.04969 -0.17647 D42 -1.84548 0.00003 0.00000 0.03118 0.03128 -1.81420 D43 1.86163 0.00006 0.00000 0.03268 0.03273 1.89436 D44 0.35360 0.00003 0.00000 0.02217 0.02209 0.37569 D45 -0.05607 0.00003 0.00000 0.01727 0.01728 -0.03879 D46 0.34844 0.00008 0.00000 0.03398 0.03384 0.38227 D47 -1.27090 0.00003 0.00000 0.01548 0.01543 -1.25547 D48 2.43622 0.00007 0.00000 0.01698 0.01688 2.45310 D49 1.66366 0.00008 0.00000 0.01903 0.01900 1.68266 D50 1.25399 0.00007 0.00000 0.01414 0.01419 1.26818 D51 1.65849 0.00013 0.00000 0.03085 0.03075 1.68924 D52 0.03916 0.00008 0.00000 0.01235 0.01234 0.05150 D53 -2.53691 0.00011 0.00000 0.01385 0.01379 -2.52312 D54 -2.05603 0.00011 0.00000 0.02242 0.02242 -2.03361 D55 -2.46570 0.00010 0.00000 0.01752 0.01761 -2.44809 D56 -2.06119 0.00016 0.00000 0.03423 0.03416 -2.02703 D57 2.60266 0.00011 0.00000 0.01573 0.01576 2.61842 D58 0.02659 0.00014 0.00000 0.01723 0.01721 0.04380 D59 2.88609 0.00006 0.00000 -0.02678 -0.02677 2.85932 D60 2.58732 -0.00010 0.00000 -0.03522 -0.03513 2.55219 D61 2.70021 0.00025 0.00000 -0.01590 -0.01587 2.68433 D62 -1.30024 0.00007 0.00000 -0.02376 -0.02386 -1.32409 D63 1.27854 -0.00001 0.00000 -0.02141 -0.02145 1.25709 D64 1.12779 -0.00002 0.00000 -0.03396 -0.03391 1.09388 D65 1.28468 -0.00001 0.00000 -0.02404 -0.02410 1.26059 D66 1.42216 -0.00005 0.00000 -0.04085 -0.04082 1.38135 D67 -0.95913 -0.00001 0.00000 -0.03007 -0.02995 -0.98908 D68 2.70677 0.00002 0.00000 -0.02762 -0.02755 2.67923 D69 3.10691 -0.00005 0.00000 -0.00589 -0.00589 3.10102 D70 -1.10324 0.00001 0.00000 -0.00664 -0.00664 -1.10988 D71 1.01673 -0.00001 0.00000 -0.00552 -0.00552 1.01121 D72 -1.47601 -0.00012 0.00000 0.01030 0.01034 -1.46567 D73 0.66151 -0.00003 0.00000 0.01153 0.01161 0.67312 D74 2.75039 -0.00008 0.00000 0.01039 0.01046 2.76085 D75 -1.03322 -0.00002 0.00000 -0.01742 -0.01736 -1.05058 D76 1.10249 0.00006 0.00000 -0.01578 -0.01572 1.08677 D77 -3.07027 0.00002 0.00000 -0.01714 -0.01711 -3.08737 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.091072 0.001800 NO RMS Displacement 0.020386 0.001200 NO Predicted change in Energy=-3.304014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221206 1.438453 0.006516 2 1 0 -2.217041 1.449191 -0.393434 3 6 0 -0.404181 0.340199 -0.263288 4 1 0 -0.822662 -0.480750 -0.814818 5 6 0 -0.683611 2.599093 0.501352 6 1 0 -1.280143 3.490990 0.537223 7 1 0 0.116391 2.557388 1.214422 8 6 0 0.951960 0.389093 -0.082975 9 1 0 1.383512 0.983594 0.695953 10 1 0 1.570427 -0.414295 -0.435538 11 6 0 0.708921 3.191097 -1.011208 12 6 0 1.504589 2.149364 -1.432855 13 1 0 1.133379 3.891769 -0.317878 14 1 0 2.487213 2.049103 -1.023511 15 8 0 -0.247576 3.735144 -1.901311 16 8 0 1.449952 1.630089 -2.723660 17 6 0 0.334585 4.589015 -2.920451 18 1 0 -0.480506 4.904486 -3.553726 19 1 0 0.799164 5.458946 -2.470192 20 1 0 1.067936 4.044746 -3.496257 21 6 0 0.212237 1.124736 -3.276351 22 1 0 0.057515 0.102040 -2.968077 23 1 0 -0.622877 1.734625 -2.978972 24 1 0 0.339166 1.158722 -4.347971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073202 0.000000 3 C 1.395166 2.129147 0.000000 4 H 2.125270 2.417961 1.073904 0.000000 5 C 1.371479 2.115260 2.401116 3.352175 0.000000 6 H 2.120856 2.431634 3.366840 4.220430 1.073600 7 H 2.121372 3.042730 2.714876 3.772257 1.072479 8 C 2.414916 3.356004 1.368949 2.107488 2.810806 9 H 2.732541 3.790453 2.128367 3.048596 2.630724 10 H 3.379542 4.221288 2.120850 2.423870 3.878009 11 C 2.798734 3.460800 3.150556 3.983313 2.139498 12 C 3.163407 3.926980 2.878257 3.565890 2.954933 13 H 3.415854 4.146952 3.870493 4.815804 2.375627 14 H 3.896950 4.784025 3.443609 4.171208 3.561154 15 O 3.140469 3.373139 3.772704 4.391464 2.693238 16 O 3.824353 4.348508 3.339919 3.641990 3.986448 17 C 4.573146 4.770232 5.065445 5.610297 4.087206 18 H 5.023678 4.994203 5.627213 6.051401 4.669020 19 H 5.136179 5.430336 5.702634 6.375780 4.382631 20 H 4.929742 5.211093 5.132532 5.589686 4.597685 21 C 3.595886 3.783897 3.173959 3.115725 4.152988 22 H 3.502760 3.690150 2.754226 2.398099 4.338372 23 H 3.059224 3.050875 3.060587 3.103444 3.586592 24 H 4.634067 4.717726 4.231688 4.064589 5.161073 6 7 8 9 10 6 H 0.000000 7 H 1.811220 0.000000 8 C 3.871524 2.661376 0.000000 9 H 3.661597 2.085962 1.070700 0.000000 10 H 4.931862 3.696957 1.073421 1.808121 0.000000 11 C 2.538493 2.388746 2.961741 2.870983 3.751325 12 C 3.665501 3.016894 2.286072 2.430125 2.751604 13 H 2.591699 2.272175 3.515228 3.089969 4.329785 14 H 4.325263 3.299620 2.448926 2.304348 2.693424 15 O 2.659371 3.350727 3.992654 4.120347 4.761457 16 O 4.642169 4.259902 2.959946 3.480823 3.070753 17 C 3.970959 4.612189 5.106052 5.213223 5.721469 18 H 4.401506 5.347933 5.872550 6.075174 6.497604 19 H 4.152217 4.739366 5.605850 5.513140 6.263355 20 H 4.699902 5.030722 5.002773 5.200468 5.431716 21 C 4.729662 4.714734 3.359465 4.143791 3.504785 22 H 5.055832 4.850309 3.034179 3.995062 2.994872 23 H 3.985027 4.336820 3.560528 4.253789 3.987166 24 H 5.650377 5.739871 4.376989 5.153882 4.392895 11 12 13 14 15 11 C 0.000000 12 C 1.376982 0.000000 13 H 1.073225 2.101653 0.000000 14 H 2.113439 1.069189 2.392949 0.000000 15 O 1.415329 2.409197 2.106853 3.330516 0.000000 16 O 2.432769 1.392412 3.317108 2.035188 2.826503 17 C 2.395727 3.087676 2.810269 3.831885 1.451432 18 H 3.288592 4.003672 3.755121 4.833483 2.037668 19 H 2.698132 3.539353 2.683319 4.070556 2.095419 20 H 2.651995 2.835624 3.182731 3.480145 2.090521 21 C 3.106029 2.473563 4.154219 3.332455 2.986033 22 H 3.714288 2.939807 4.747956 3.670943 3.798751 23 H 2.786950 2.662441 3.849561 3.687191 2.303102 24 H 3.924443 3.292034 4.933759 4.056959 3.601161 16 17 18 19 20 16 O 0.000000 17 C 3.168283 0.000000 18 H 3.890675 1.079321 0.000000 19 H 3.892032 1.084133 1.766076 0.000000 20 H 2.563866 1.079623 1.772041 1.767770 0.000000 21 C 1.446647 3.484661 3.852706 4.447443 3.050743 22 H 2.081719 4.495774 4.867847 5.430872 4.104248 23 H 2.091107 3.011262 3.224691 4.018908 2.909139 24 H 2.023467 3.715474 3.915793 4.714825 3.096071 21 22 23 24 21 C 0.000000 22 H 1.079295 0.000000 23 H 1.076018 1.768724 0.000000 24 H 1.079647 1.760685 1.769562 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.686722 1.017645 0.912238 2 1 0 1.560616 1.194667 1.963201 3 6 0 2.181222 -0.219160 0.497184 4 1 0 2.471158 -0.928554 1.249492 5 6 0 1.093999 1.866085 0.012358 6 1 0 0.559532 2.728367 0.363689 7 1 0 1.481915 1.945702 -0.984333 8 6 0 2.062605 -0.644891 -0.798465 9 1 0 2.087687 0.050862 -1.611912 10 1 0 2.317196 -1.654907 -1.057855 11 6 0 -0.559392 0.730867 -0.732646 12 6 0 -0.204525 -0.554066 -1.077749 13 1 0 -0.667775 1.446495 -1.525074 14 1 0 -0.005072 -0.778827 -2.103841 15 8 0 -1.407516 0.938767 0.381186 16 8 0 -0.684023 -1.676982 -0.408455 17 6 0 -2.798671 0.624149 0.112192 18 1 0 -3.329806 0.781350 1.038538 19 1 0 -3.199010 1.283528 -0.649578 20 1 0 -2.899297 -0.401859 -0.208381 21 6 0 -0.501041 -1.834181 1.017937 22 1 0 0.472106 -2.252949 1.224084 23 1 0 -0.619408 -0.895220 1.529948 24 1 0 -1.263040 -2.531635 1.331869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7384806 1.1662460 0.9042679 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.0946786011 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083866402 A.U. after 12 cycles Convg = 0.3127D-08 -V/T = 2.0025 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 -0.000233886 -0.000270746 -0.000228222 2 1 0.000053351 0.000046363 -0.000123287 3 6 -0.000154813 -0.000093558 0.000380537 4 1 0.000065112 0.000115172 -0.000251279 5 6 -0.000047348 0.000602019 0.000400409 6 1 0.000326943 -0.000477790 0.000216567 7 1 0.000026496 0.000072857 0.000001231 8 6 -0.000417088 0.000658779 -0.000426708 9 1 0.000042998 -0.000060668 0.000337728 10 1 0.000430894 -0.000288557 -0.000066777 11 6 0.000058052 -0.000539252 0.000068723 12 6 0.000160216 0.000135792 0.000215714 13 1 0.000239379 0.000440772 -0.000094286 14 1 -0.000212310 -0.000145844 -0.000147704 15 8 -0.000479082 -0.000077001 -0.000410743 16 8 0.000082439 0.000139358 0.000281384 17 6 0.000012780 -0.000083393 0.000152500 18 1 0.000011683 0.000010827 -0.000022055 19 1 0.000047512 -0.000037026 -0.000036862 20 1 0.000062531 -0.000340098 0.000037853 21 6 -0.000407272 0.000394702 -0.000167530 22 1 -0.000003946 0.000023951 0.000012790 23 1 0.000275772 -0.000312736 -0.000003504 24 1 0.000059587 0.000086076 -0.000126479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658779 RMS 0.000250297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001029378 RMS 0.000176091 Search for a saddle point. Step number 87 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 68 70 73 74 75 76 77 78 79 80 81 82 83 84 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04557 -0.00156 0.00188 0.00267 0.00508 Eigenvalues --- 0.00556 0.01172 0.01357 0.01571 0.01702 Eigenvalues --- 0.01886 0.02074 0.02205 0.02457 0.02754 Eigenvalues --- 0.03237 0.03582 0.03761 0.04608 0.05090 Eigenvalues --- 0.06287 0.06741 0.07112 0.07801 0.08292 Eigenvalues --- 0.09064 0.09561 0.09824 0.10560 0.10706 Eigenvalues --- 0.11207 0.12249 0.12615 0.13193 0.14094 Eigenvalues --- 0.14610 0.14978 0.15464 0.16329 0.17601 Eigenvalues --- 0.21070 0.22144 0.27558 0.29812 0.29917 Eigenvalues --- 0.30110 0.30447 0.31047 0.32330 0.33405 Eigenvalues --- 0.34193 0.34973 0.37643 0.37838 0.39445 Eigenvalues --- 0.39782 0.39952 0.40289 0.40512 0.41078 Eigenvalues --- 0.42178 0.44057 0.46205 0.49042 0.69531 Eigenvalues --- 2.20433 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.45168 -0.33219 -0.32274 -0.26073 -0.23732 D6 D10 D57 D18 R15 1 -0.22167 -0.16038 -0.14779 0.14510 -0.13850 RFO step: Lambda0=6.961338200D-07 Lambda=-1.57653149D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07730493 RMS(Int)= 0.00409018 Iteration 2 RMS(Cart)= 0.00691442 RMS(Int)= 0.00073649 Iteration 3 RMS(Cart)= 0.00004594 RMS(Int)= 0.00073585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02806 0.00000 0.00000 -0.00018 -0.00018 2.02787 R2 2.63648 -0.00005 0.00000 -0.00116 -0.00068 2.63580 R3 2.59172 0.00036 0.00000 0.00507 0.00553 2.59725 R4 2.02939 0.00002 0.00000 0.00054 0.00054 2.02992 R5 2.58694 0.00004 0.00000 -0.00267 -0.00263 2.58431 R6 2.02881 -0.00053 0.00000 -0.01624 -0.01614 2.01267 R7 2.02669 -0.00001 0.00000 0.00298 0.00308 2.02977 R8 4.04307 -0.00001 0.00000 0.01503 0.01522 4.05829 R9 4.48928 0.00004 0.00000 -0.04704 -0.04725 4.44203 R10 4.79706 0.00006 0.00000 0.03082 0.03095 4.82801 R11 4.51408 0.00002 0.00000 -0.01608 -0.01625 4.49783 R12 2.02333 0.00022 0.00000 0.00845 0.00893 2.03226 R13 2.02847 0.00044 0.00000 0.01344 0.01356 2.04203 R14 4.32005 -0.00022 0.00000 0.01620 0.01597 4.33602 R15 4.62780 -0.00014 0.00000 0.04384 0.04354 4.67134 R16 6.72842 0.00006 0.00000 0.01260 0.01155 6.73997 R17 4.59227 0.00008 0.00000 -0.07328 -0.07320 4.51907 R18 5.19978 0.00001 0.00000 0.04467 0.04458 5.24435 R19 2.60212 -0.00050 0.00000 -0.00701 -0.00747 2.59465 R20 2.02810 0.00035 0.00000 0.01154 0.01170 2.03980 R21 2.67459 0.00021 0.00000 0.00753 0.00753 2.68212 R22 2.02047 -0.00016 0.00000 -0.00305 -0.00260 2.01788 R23 2.63128 -0.00019 0.00000 0.01028 0.01101 2.64228 R24 2.74281 -0.00030 0.00000 0.00851 0.00851 2.75132 R25 2.73377 0.00003 0.00000 0.00513 0.00605 2.73982 R26 2.03962 0.00001 0.00000 0.00037 0.00037 2.03999 R27 2.04872 -0.00002 0.00000 -0.00100 -0.00100 2.04771 R28 2.04019 0.00019 0.00000 -0.00487 -0.00487 2.03532 R29 2.03957 -0.00002 0.00000 -0.00271 -0.00271 2.03686 R30 2.03338 -0.00040 0.00000 -0.00995 -0.00938 2.02400 R31 2.04024 0.00014 0.00000 0.00117 0.00117 2.04141 A1 2.07054 -0.00002 0.00000 0.00157 0.00124 2.07178 A2 2.08256 -0.00003 0.00000 0.00233 0.00198 2.08454 A3 2.10180 0.00003 0.00000 0.00551 0.00537 2.10717 A4 2.06335 0.00001 0.00000 0.00070 0.00052 2.06388 A5 2.12533 0.00004 0.00000 0.01152 0.01088 2.13621 A6 2.07258 -0.00007 0.00000 -0.00341 -0.00353 2.06905 A7 2.09128 0.00000 0.00000 -0.00197 -0.00179 2.08948 A8 2.09368 0.00011 0.00000 -0.00176 -0.00159 2.09209 A9 1.80721 -0.00026 0.00000 0.00928 0.00913 1.81634 A10 2.25994 -0.00015 0.00000 0.01796 0.01770 2.27763 A11 2.00927 -0.00009 0.00000 -0.00012 -0.00046 2.00881 A12 1.55525 0.00008 0.00000 0.00405 0.00373 1.55898 A13 1.24498 0.00001 0.00000 -0.01606 -0.01580 1.22918 A14 2.11173 0.00000 0.00000 -0.00254 -0.00300 2.10873 A15 2.09530 0.00014 0.00000 0.00221 0.00254 2.09784 A16 1.76115 -0.00005 0.00000 0.02226 0.02135 1.78250 A17 2.20765 -0.00007 0.00000 0.01338 0.01149 2.21913 A18 1.01007 -0.00004 0.00000 0.04173 0.04325 1.05332 A19 2.00676 -0.00016 0.00000 0.00369 0.00375 2.01051 A20 1.21360 0.00014 0.00000 -0.06200 -0.06093 1.15267 A21 2.16538 0.00007 0.00000 -0.00139 -0.00255 2.16282 A22 1.59078 -0.00010 0.00000 0.03232 0.03201 1.62279 A23 1.84474 0.00010 0.00000 -0.03681 -0.03758 1.80716 A24 0.84419 -0.00002 0.00000 0.01000 0.01011 0.85430 A25 1.27526 -0.00005 0.00000 0.00393 0.00399 1.27925 A26 1.96410 0.00023 0.00000 -0.00929 -0.01015 1.95395 A27 1.68214 0.00012 0.00000 0.02938 0.02960 1.71174 A28 0.75050 -0.00013 0.00000 -0.00465 -0.00476 0.74574 A29 2.38755 0.00009 0.00000 -0.01381 -0.01500 2.37255 A30 1.40879 -0.00008 0.00000 -0.03717 -0.03728 1.37151 A31 1.37827 0.00036 0.00000 0.03543 0.03570 1.41397 A32 1.80075 0.00024 0.00000 -0.02191 -0.02260 1.77815 A33 1.23385 -0.00001 0.00000 -0.03029 -0.02986 1.20399 A34 2.11800 0.00019 0.00000 0.03206 0.03220 2.15019 A35 2.05240 0.00016 0.00000 0.00260 0.00221 2.05461 A36 2.08144 -0.00057 0.00000 0.01080 0.01101 2.09245 A37 2.00712 0.00029 0.00000 -0.00679 -0.00667 2.00045 A38 1.83593 0.00001 0.00000 0.02025 0.02018 1.85611 A39 1.82425 0.00011 0.00000 0.00316 0.00354 1.82779 A40 0.70244 0.00008 0.00000 0.00303 0.00280 0.70525 A41 1.63673 0.00000 0.00000 0.03616 0.03642 1.67315 A42 1.22964 0.00006 0.00000 -0.00917 -0.00874 1.22090 A43 2.25393 0.00018 0.00000 0.00364 0.00343 2.25736 A44 2.22396 0.00010 0.00000 0.01778 0.01722 2.24118 A45 1.32005 -0.00006 0.00000 0.03231 0.03203 1.35208 A46 1.56028 0.00012 0.00000 -0.00467 -0.00376 1.55652 A47 2.07688 0.00011 0.00000 -0.00547 -0.00583 2.07105 A48 2.14519 -0.00021 0.00000 -0.02295 -0.02380 2.12140 A49 1.93479 0.00003 0.00000 0.00943 0.00994 1.94473 A50 1.97868 -0.00103 0.00000 -0.00074 -0.00074 1.97794 A51 2.11533 0.00015 0.00000 -0.02058 -0.02428 2.09105 A52 1.85566 0.00012 0.00000 -0.00181 -0.00182 1.85385 A53 1.93085 0.00014 0.00000 -0.00154 -0.00155 1.92930 A54 1.92876 -0.00049 0.00000 -0.00845 -0.00846 1.92030 A55 1.91003 0.00004 0.00000 0.00017 0.00017 1.91020 A56 1.92559 0.00009 0.00000 0.00443 0.00441 1.93000 A57 1.91234 0.00010 0.00000 0.00699 0.00698 1.91933 A58 1.92254 -0.00006 0.00000 0.00059 0.00124 1.92378 A59 1.93953 -0.00002 0.00000 -0.00615 -0.01013 1.92940 A60 1.84173 0.00003 0.00000 -0.00021 0.00118 1.84290 A61 1.92504 -0.00004 0.00000 -0.00833 -0.00680 1.91824 A62 1.90729 0.00005 0.00000 0.00637 0.00630 1.91360 A63 1.92593 0.00005 0.00000 0.00843 0.00884 1.93477 A64 1.23165 0.00013 0.00000 -0.07675 -0.07889 1.15276 D1 -0.06075 0.00001 0.00000 -0.01966 -0.01958 -0.08033 D2 2.85449 -0.00010 0.00000 0.02465 0.02471 2.87921 D3 -2.94741 0.00007 0.00000 -0.06162 -0.06141 -3.00881 D4 -0.03216 -0.00003 0.00000 -0.01732 -0.01711 -0.04928 D5 0.06196 0.00005 0.00000 -0.01711 -0.01711 0.04485 D6 2.74167 0.00007 0.00000 -0.02655 -0.02650 2.71518 D7 -1.83703 -0.00003 0.00000 -0.04177 -0.04191 -1.87895 D8 -1.97452 0.00008 0.00000 -0.04046 -0.04027 -2.01480 D9 2.94687 -0.00001 0.00000 0.02504 0.02492 2.97179 D10 -0.65660 0.00001 0.00000 0.01560 0.01553 -0.64107 D11 1.04788 -0.00009 0.00000 0.00038 0.00012 1.04800 D12 0.91039 0.00002 0.00000 0.00169 0.00176 0.91215 D13 0.57173 0.00010 0.00000 0.00280 0.00297 0.57469 D14 -2.98103 0.00001 0.00000 0.01316 0.01326 -2.96777 D15 -1.00148 0.00000 0.00000 0.04659 0.04674 -0.95474 D16 -0.93601 -0.00006 0.00000 0.08162 0.08158 -0.85443 D17 -1.40448 0.00003 0.00000 -0.01258 -0.01200 -1.41648 D18 -2.79737 0.00000 0.00000 0.04786 0.04790 -2.74947 D19 -0.06694 -0.00009 0.00000 0.05821 0.05819 -0.00875 D20 1.91261 -0.00010 0.00000 0.09165 0.09167 2.00428 D21 1.97808 -0.00016 0.00000 0.12668 0.12651 2.10459 D22 1.50961 -0.00007 0.00000 0.03248 0.03293 1.54254 D23 -0.81791 0.00000 0.00000 -0.02542 -0.02530 -0.84321 D24 1.37017 -0.00050 0.00000 0.00044 0.00072 1.37089 D25 0.94554 -0.00003 0.00000 -0.06493 -0.06515 0.88039 D26 -1.33536 0.00015 0.00000 -0.05122 -0.05064 -1.38600 D27 1.40600 -0.00006 0.00000 0.01249 0.01356 1.41955 D28 -0.87490 0.00012 0.00000 0.02621 0.02807 -0.84684 D29 -2.30535 -0.00004 0.00000 -0.03471 -0.03529 -2.34064 D30 2.09250 0.00001 0.00000 -0.05320 -0.05459 2.03791 D31 -0.28143 0.00007 0.00000 -0.01114 -0.01244 -0.29387 D32 1.37752 -0.00006 0.00000 0.04081 0.03920 1.41672 D33 1.22547 -0.00009 0.00000 0.03709 0.03500 1.26046 D34 -0.08345 0.00007 0.00000 0.04641 0.04649 -0.03696 D35 -0.49793 0.00002 0.00000 0.02806 0.02860 -0.46933 D36 -0.07687 0.00003 0.00000 0.06896 0.06894 -0.00792 D37 -1.71461 -0.00004 0.00000 0.01740 0.01776 -1.69685 D38 1.99396 0.00009 0.00000 0.05340 0.05299 2.04695 D39 -0.18305 0.00009 0.00000 0.06933 0.06907 -0.11398 D40 -0.59753 0.00003 0.00000 0.05097 0.05117 -0.54636 D41 -0.17647 0.00004 0.00000 0.09187 0.09152 -0.08495 D42 -1.81420 -0.00002 0.00000 0.04032 0.04033 -1.77387 D43 1.89436 0.00011 0.00000 0.07632 0.07557 1.96993 D44 0.37569 0.00011 0.00000 0.04197 0.04187 0.41756 D45 -0.03879 0.00005 0.00000 0.02361 0.02398 -0.01481 D46 0.38227 0.00006 0.00000 0.06451 0.06432 0.44660 D47 -1.25547 0.00000 0.00000 0.01295 0.01314 -1.24233 D48 2.45310 0.00013 0.00000 0.04896 0.04837 2.50147 D49 1.68266 0.00023 0.00000 -0.00257 -0.00262 1.68004 D50 1.26818 0.00018 0.00000 -0.02092 -0.02051 1.24766 D51 1.68924 0.00019 0.00000 0.01998 0.01983 1.70907 D52 0.05150 0.00012 0.00000 -0.03158 -0.03135 0.02015 D53 -2.52312 0.00025 0.00000 0.00443 0.00388 -2.51924 D54 -2.03361 0.00012 0.00000 0.00730 0.00739 -2.02623 D55 -2.44809 0.00006 0.00000 -0.01105 -0.01051 -2.45860 D56 -2.02703 0.00007 0.00000 0.02985 0.02984 -1.99719 D57 2.61842 0.00001 0.00000 -0.02171 -0.02135 2.59707 D58 0.04380 0.00014 0.00000 0.01429 0.01389 0.05769 D59 2.85932 0.00022 0.00000 0.19133 0.19147 3.05079 D60 2.55219 0.00019 0.00000 0.19674 0.19663 2.74882 D61 2.68433 0.00041 0.00000 0.18943 0.18928 2.87361 D62 -1.32409 0.00033 0.00000 0.20580 0.20592 -1.11818 D63 1.25709 0.00019 0.00000 0.21820 0.21821 1.47530 D64 1.09388 0.00003 0.00000 -0.10040 -0.09939 0.99449 D65 1.26059 0.00000 0.00000 -0.07499 -0.07456 1.18603 D66 1.38135 0.00017 0.00000 -0.11070 -0.10943 1.27192 D67 -0.98908 0.00006 0.00000 -0.11562 -0.11409 -1.10317 D68 2.67923 0.00015 0.00000 -0.07889 -0.07754 2.60168 D69 3.10102 -0.00005 0.00000 -0.08778 -0.08778 3.01324 D70 -1.10988 0.00015 0.00000 -0.08947 -0.08947 -1.19936 D71 1.01121 0.00004 0.00000 -0.08736 -0.08737 0.92384 D72 -1.46567 0.00000 0.00000 0.19573 0.19707 -1.26860 D73 0.67312 -0.00011 0.00000 0.18137 0.18249 0.85561 D74 2.76085 -0.00004 0.00000 0.18804 0.18832 2.94917 D75 -1.05058 0.00019 0.00000 -0.09787 -0.09709 -1.14767 D76 1.08677 0.00006 0.00000 -0.10710 -0.10695 0.97981 D77 -3.08737 0.00014 0.00000 -0.09908 -0.09777 3.09805 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.383491 0.001800 NO RMS Displacement 0.078533 0.001200 NO Predicted change in Energy=-5.736652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233071 1.428538 0.029996 2 1 0 -2.249500 1.438109 -0.314000 3 6 0 -0.426250 0.338024 -0.294502 4 1 0 -0.873793 -0.488843 -0.813997 5 6 0 -0.686176 2.575862 0.553005 6 1 0 -1.286473 3.450266 0.650045 7 1 0 0.138686 2.511226 1.237937 8 6 0 0.934927 0.369849 -0.166437 9 1 0 1.401579 0.942017 0.615486 10 1 0 1.538100 -0.428192 -0.575094 11 6 0 0.684481 3.238346 -0.961724 12 6 0 1.492472 2.220013 -1.403721 13 1 0 1.086183 3.912289 -0.220388 14 1 0 2.470785 2.124605 -0.986554 15 8 0 -0.260776 3.824610 -1.843337 16 8 0 1.458564 1.783047 -2.731492 17 6 0 0.351550 4.505617 -2.975166 18 1 0 -0.458131 4.789164 -3.630431 19 1 0 0.876846 5.394172 -2.645428 20 1 0 1.032793 3.841811 -3.480439 21 6 0 0.245573 1.195891 -3.266253 22 1 0 0.097648 0.209431 -2.857845 23 1 0 -0.600767 1.813418 -3.043702 24 1 0 0.401892 1.127570 -4.332962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073105 0.000000 3 C 1.394805 2.129509 0.000000 4 H 2.125502 2.419858 1.074188 0.000000 5 C 1.374404 2.119001 2.407021 3.360999 0.000000 6 H 2.115347 2.430139 3.364253 4.222594 1.065061 7 H 2.124394 3.043604 2.718516 3.773058 1.074107 8 C 2.420666 3.362073 1.367559 2.104319 2.830559 9 H 2.742423 3.800057 2.129283 3.044356 2.651806 10 H 3.390128 4.230504 2.127084 2.424455 3.904401 11 C 2.817077 3.502663 3.176598 4.042522 2.147554 12 C 3.179712 3.975076 2.907533 3.644845 2.949901 13 H 3.407440 4.154168 3.881793 4.854260 2.350623 14 H 3.903388 4.817126 3.473272 4.248069 3.541225 15 O 3.193101 3.462554 3.818711 4.476741 2.735469 16 O 3.872518 4.439931 3.402872 3.778646 4.002048 17 C 4.583714 4.822538 5.015951 5.578239 4.153170 18 H 5.029221 5.043539 5.562561 5.996869 4.738338 19 H 5.228375 5.555181 5.726216 6.405369 4.540472 20 H 4.825058 5.155344 4.955353 5.431349 4.563568 21 C 3.620189 3.872965 3.165215 3.178816 4.166438 22 H 3.405387 3.672860 2.619491 2.368248 4.224722 23 H 3.161576 3.210989 3.124955 3.216603 3.677624 24 H 4.668950 4.824767 4.197424 4.077166 5.210961 6 7 8 9 10 6 H 0.000000 7 H 1.805129 0.000000 8 C 3.884614 2.681746 0.000000 9 H 3.676701 2.108261 1.075427 0.000000 10 H 4.951929 3.726341 1.080595 1.820327 0.000000 11 C 2.554872 2.380148 2.987220 2.876622 3.784395 12 C 3.667971 2.982600 2.294524 2.391388 2.775193 13 H 2.569166 2.233258 3.546078 3.101722 4.378335 14 H 4.307298 3.246001 2.471967 2.260144 2.748813 15 O 2.721973 3.373247 4.022073 4.137461 4.788603 16 O 4.663651 4.246021 2.975035 3.451499 3.089653 17 C 4.115706 4.666170 5.033276 5.166681 5.613440 18 H 4.560841 5.407975 5.785345 6.023859 6.367167 19 H 4.395323 4.892523 5.602910 5.543519 6.214778 20 H 4.753230 4.983268 4.800699 5.032039 5.189344 21 C 4.771452 4.693533 3.281222 4.058165 3.398618 22 H 4.972332 4.698444 2.823198 3.781660 2.773521 23 H 4.097954 4.400700 3.566638 4.261266 3.961514 24 H 5.751161 5.746190 4.268279 5.051826 4.222907 11 12 13 14 15 11 C 0.000000 12 C 1.373031 0.000000 13 H 1.079417 2.104554 0.000000 14 H 2.105212 1.067814 2.387456 0.000000 15 O 1.419316 2.416997 2.110911 3.329492 0.000000 16 O 2.418508 1.398237 3.313304 2.045987 2.812993 17 C 2.402242 2.999187 2.912134 3.756986 1.455936 18 H 3.291290 3.919646 3.844763 4.761145 2.040348 19 H 2.742161 3.463541 2.849670 3.997821 2.097870 20 H 2.613315 2.674751 3.261250 3.352026 2.086557 21 C 3.110484 2.464266 4.166861 3.318298 3.031706 22 H 3.621322 2.846481 4.652369 3.577905 3.771898 23 H 2.831415 2.690076 3.901558 3.709868 2.366720 24 H 3.987541 3.311080 5.013600 4.058675 3.729798 16 17 18 19 20 16 O 0.000000 17 C 2.949109 0.000000 18 H 3.676758 1.079516 0.000000 19 H 3.658692 1.083602 1.765908 0.000000 20 H 2.231751 1.077047 1.772803 1.769573 0.000000 21 C 1.449850 3.324191 3.679597 4.290628 2.768841 22 H 2.084304 4.305281 4.677578 5.247267 3.802145 23 H 2.083084 2.856490 3.036389 3.894067 2.640764 24 H 2.027538 3.641064 3.826285 4.612727 2.914093 21 22 23 24 21 C 0.000000 22 H 1.077861 0.000000 23 H 1.071055 1.759290 0.000000 24 H 1.080265 1.763949 1.771413 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.780593 0.938172 0.891675 2 1 0 1.719521 1.165284 1.938692 3 6 0 2.174236 -0.343137 0.505964 4 1 0 2.474818 -1.034609 1.271077 5 6 0 1.240194 1.811629 -0.021575 6 1 0 0.803416 2.723169 0.314093 7 1 0 1.609941 1.827807 -1.029907 8 6 0 1.994950 -0.812981 -0.765774 9 1 0 2.050547 -0.150325 -1.610960 10 1 0 2.162434 -1.857110 -0.988102 11 6 0 -0.517404 0.802701 -0.732141 12 6 0 -0.255689 -0.498671 -1.083067 13 1 0 -0.549382 1.538747 -1.521036 14 1 0 -0.077096 -0.725942 -2.111016 15 8 0 -1.366487 1.080775 0.370669 16 8 0 -0.861144 -1.570902 -0.420639 17 6 0 -2.735707 0.627053 0.172871 18 1 0 -3.240934 0.773271 1.115591 19 1 0 -3.224613 1.216588 -0.593688 20 1 0 -2.743029 -0.414002 -0.103139 21 6 0 -0.600859 -1.786703 0.989235 22 1 0 0.398561 -2.165028 1.130000 23 1 0 -0.726718 -0.875837 1.538456 24 1 0 -1.318295 -2.529371 1.306573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7650639 1.1625244 0.9040525 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.5121686186 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.081633426 A.U. after 13 cycles Convg = 0.5858D-08 -V/T = 2.0025 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 0.001683502 0.002112435 0.003685783 2 1 0.000430742 0.000539754 -0.001178868 3 6 -0.001785833 -0.002915552 0.001804519 4 1 -0.000020657 0.001544762 -0.002842365 5 6 0.002368995 -0.008442293 -0.000946245 6 1 -0.003046001 0.005407491 0.000264563 7 1 -0.000965503 -0.000286487 -0.000920032 8 6 0.004992349 0.002259888 0.002331859 9 1 -0.001373596 -0.003082425 -0.002014274 10 1 -0.002458714 0.003424168 0.002754851 11 6 -0.002003594 0.008535938 0.002705081 12 6 0.000773850 0.001320105 -0.003050597 13 1 -0.000892175 -0.002425544 -0.004460705 14 1 0.000733509 -0.001805375 0.000058775 15 8 0.002240754 -0.005785457 0.001523567 16 8 -0.000877596 -0.005927915 0.000152209 17 6 -0.000119343 0.002397826 0.000286901 18 1 -0.000193355 0.000263447 0.000333430 19 1 -0.000014046 0.000100113 0.000249691 20 1 -0.000354141 0.001810540 -0.000159367 21 6 0.004334189 -0.001706208 -0.001023118 22 1 0.000384221 -0.000160370 -0.001039393 23 1 -0.003951749 0.002050336 0.000748392 24 1 0.000114192 0.000770823 0.000735343 ------------------------------------------------------------------- Cartesian Forces: Max 0.008535938 RMS 0.002637128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006028067 RMS 0.001344000 Search for a saddle point. Step number 88 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04584 0.00019 0.00257 0.00466 0.00569 Eigenvalues --- 0.00856 0.01251 0.01415 0.01587 0.01695 Eigenvalues --- 0.01885 0.02068 0.02210 0.02456 0.02749 Eigenvalues --- 0.03227 0.03590 0.03761 0.04636 0.05118 Eigenvalues --- 0.06287 0.06846 0.07155 0.07813 0.08305 Eigenvalues --- 0.09165 0.09479 0.09864 0.10591 0.10705 Eigenvalues --- 0.11210 0.12128 0.12607 0.13149 0.14266 Eigenvalues --- 0.14646 0.14812 0.15321 0.16281 0.17653 Eigenvalues --- 0.21063 0.22145 0.27718 0.29788 0.29902 Eigenvalues --- 0.30097 0.30470 0.30968 0.32271 0.33398 Eigenvalues --- 0.34061 0.35045 0.37659 0.37837 0.39448 Eigenvalues --- 0.39799 0.39962 0.40288 0.40513 0.41122 Eigenvalues --- 0.42214 0.44174 0.46261 0.49045 0.69610 Eigenvalues --- 2.20711 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.45273 -0.33295 -0.32501 -0.26184 -0.23293 D6 D10 D57 D18 R15 1 -0.21979 -0.15969 -0.14699 0.14243 -0.13976 RFO step: Lambda0=2.421005072D-05 Lambda=-3.85059296D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05568854 RMS(Int)= 0.00213272 Iteration 2 RMS(Cart)= 0.00371469 RMS(Int)= 0.00017454 Iteration 3 RMS(Cart)= 0.00001151 RMS(Int)= 0.00017444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02787 -0.00003 0.00000 0.00004 0.00004 2.02792 R2 2.63580 -0.00049 0.00000 -0.00110 -0.00109 2.63471 R3 2.59725 -0.00359 0.00000 -0.00738 -0.00732 2.58992 R4 2.02992 0.00019 0.00000 -0.00034 -0.00034 2.02959 R5 2.58431 0.00104 0.00000 0.00296 0.00293 2.58724 R6 2.01267 0.00538 0.00000 0.01720 0.01728 2.02995 R7 2.02977 -0.00086 0.00000 -0.00372 -0.00359 2.02618 R8 4.05829 0.00022 0.00000 -0.01522 -0.01514 4.04315 R9 4.44203 0.00017 0.00000 0.01476 0.01473 4.45677 R10 4.82801 0.00030 0.00000 -0.02568 -0.02569 4.80231 R11 4.49783 -0.00009 0.00000 0.01536 0.01526 4.51309 R12 2.03226 -0.00306 0.00000 -0.01011 -0.00993 2.02233 R13 2.04203 -0.00379 0.00000 -0.01391 -0.01392 2.02811 R14 4.33602 0.00059 0.00000 -0.01822 -0.01809 4.31793 R15 4.67134 0.00003 0.00000 -0.02433 -0.02426 4.64708 R16 6.73997 0.00064 0.00000 -0.00438 -0.00462 6.73535 R17 4.51907 0.00064 0.00000 0.04524 0.04501 4.56407 R18 5.24435 -0.00138 0.00000 -0.04655 -0.04648 5.19787 R19 2.59465 0.00452 0.00000 0.00706 0.00705 2.60170 R20 2.03980 -0.00482 0.00000 -0.01268 -0.01266 2.02714 R21 2.68212 -0.00293 0.00000 -0.01123 -0.01123 2.67088 R22 2.01788 0.00089 0.00000 0.00222 0.00224 2.02012 R23 2.64228 0.00116 0.00000 -0.00500 -0.00486 2.63742 R24 2.75132 0.00130 0.00000 -0.00620 -0.00620 2.74512 R25 2.73982 -0.00158 0.00000 -0.00726 -0.00714 2.73268 R26 2.03999 0.00001 0.00000 -0.00037 -0.00037 2.03962 R27 2.04771 0.00015 0.00000 0.00099 0.00099 2.04870 R28 2.03532 -0.00127 0.00000 0.00263 0.00263 2.03796 R29 2.03686 -0.00030 0.00000 0.00148 0.00148 2.03834 R30 2.02400 0.00450 0.00000 0.01301 0.01312 2.03712 R31 2.04141 -0.00076 0.00000 -0.00137 -0.00137 2.04004 A1 2.07178 0.00001 0.00000 0.00137 0.00120 2.07299 A2 2.08454 -0.00045 0.00000 -0.00219 -0.00229 2.08225 A3 2.10717 0.00042 0.00000 -0.00453 -0.00465 2.10252 A4 2.06388 0.00025 0.00000 0.00165 0.00149 2.06537 A5 2.13621 -0.00107 0.00000 -0.01062 -0.01093 2.12529 A6 2.06905 0.00076 0.00000 0.00324 0.00307 2.07212 A7 2.08948 0.00035 0.00000 0.00271 0.00244 2.09192 A8 2.09209 -0.00019 0.00000 0.00162 0.00177 2.09386 A9 1.81634 0.00130 0.00000 -0.01077 -0.01073 1.80560 A10 2.27763 0.00003 0.00000 -0.01220 -0.01236 2.26527 A11 2.00881 -0.00002 0.00000 -0.00075 -0.00067 2.00814 A12 1.55898 -0.00087 0.00000 -0.01579 -0.01582 1.54316 A13 1.22918 0.00058 0.00000 0.02393 0.02396 1.25314 A14 2.10873 0.00025 0.00000 0.00368 0.00379 2.11252 A15 2.09784 -0.00051 0.00000 -0.00044 -0.00057 2.09727 A16 1.78250 0.00026 0.00000 -0.01115 -0.01133 1.77116 A17 2.21913 0.00050 0.00000 -0.00577 -0.00611 2.21303 A18 1.05332 0.00027 0.00000 -0.02031 -0.02029 1.03303 A19 2.01051 -0.00010 0.00000 -0.00578 -0.00577 2.00473 A20 1.15267 0.00047 0.00000 0.03532 0.03545 1.18812 A21 2.16282 0.00070 0.00000 0.02508 0.02503 2.18786 A22 1.62279 0.00004 0.00000 -0.01864 -0.01878 1.60401 A23 1.80716 -0.00021 0.00000 -0.00054 -0.00065 1.80651 A24 0.85430 0.00002 0.00000 0.00070 0.00070 0.85500 A25 1.27925 0.00013 0.00000 0.00307 0.00304 1.28229 A26 1.95395 -0.00160 0.00000 0.00254 0.00229 1.95624 A27 1.71174 -0.00097 0.00000 -0.01789 -0.01786 1.69388 A28 0.74574 0.00085 0.00000 0.00410 0.00413 0.74987 A29 2.37255 -0.00025 0.00000 0.01024 0.01003 2.38258 A30 1.37151 0.00077 0.00000 0.00882 0.00871 1.38022 A31 1.41397 -0.00229 0.00000 -0.01538 -0.01513 1.39884 A32 1.77815 -0.00157 0.00000 -0.00054 -0.00070 1.77745 A33 1.20399 0.00087 0.00000 0.02386 0.02401 1.22800 A34 2.15019 -0.00143 0.00000 -0.01562 -0.01583 2.13436 A35 2.05461 -0.00130 0.00000 -0.00193 -0.00189 2.05272 A36 2.09245 0.00300 0.00000 -0.00443 -0.00447 2.08799 A37 2.00045 -0.00109 0.00000 0.00655 0.00655 2.00699 A38 1.85611 -0.00046 0.00000 -0.01070 -0.01072 1.84539 A39 1.82779 -0.00074 0.00000 -0.00477 -0.00458 1.82321 A40 0.70525 -0.00118 0.00000 -0.00204 -0.00222 0.70303 A41 1.67315 -0.00014 0.00000 -0.01305 -0.01297 1.66019 A42 1.22090 0.00010 0.00000 0.00435 0.00440 1.22530 A43 2.25736 -0.00162 0.00000 -0.00843 -0.00838 2.24898 A44 2.24118 -0.00113 0.00000 -0.00814 -0.00821 2.23297 A45 1.35208 -0.00022 0.00000 -0.01004 -0.01014 1.34194 A46 1.55652 -0.00051 0.00000 -0.00551 -0.00521 1.55130 A47 2.07105 0.00019 0.00000 0.00445 0.00441 2.07546 A48 2.12140 0.00157 0.00000 0.01520 0.01496 2.13636 A49 1.94473 -0.00101 0.00000 -0.00956 -0.00948 1.93525 A50 1.97794 0.00603 0.00000 0.00742 0.00742 1.98536 A51 2.09105 0.00054 0.00000 0.02126 0.02053 2.11158 A52 1.85385 -0.00063 0.00000 0.00017 0.00017 1.85402 A53 1.92930 -0.00084 0.00000 -0.00044 -0.00044 1.92886 A54 1.92030 0.00236 0.00000 0.00849 0.00849 1.92879 A55 1.91020 -0.00021 0.00000 -0.00059 -0.00059 1.90961 A56 1.93000 -0.00012 0.00000 -0.00168 -0.00168 1.92832 A57 1.91933 -0.00057 0.00000 -0.00576 -0.00576 1.91356 A58 1.92378 0.00021 0.00000 0.00003 0.00022 1.92400 A59 1.92940 -0.00050 0.00000 0.00957 0.00863 1.93803 A60 1.84290 -0.00026 0.00000 -0.00190 -0.00163 1.84127 A61 1.91824 0.00039 0.00000 0.00182 0.00212 1.92036 A62 1.91360 -0.00015 0.00000 -0.00389 -0.00391 1.90968 A63 1.93477 0.00028 0.00000 -0.00587 -0.00573 1.92903 A64 1.15276 -0.00002 0.00000 0.03258 0.03187 1.18463 D1 -0.08033 0.00030 0.00000 0.02184 0.02175 -0.05858 D2 2.87921 0.00007 0.00000 -0.01461 -0.01476 2.86445 D3 -3.00881 0.00047 0.00000 0.05061 0.05062 -2.95820 D4 -0.04928 0.00024 0.00000 0.01416 0.01410 -0.03517 D5 0.04485 0.00008 0.00000 0.01497 0.01493 0.05977 D6 2.71518 0.00040 0.00000 0.02331 0.02327 2.73845 D7 -1.87895 0.00119 0.00000 0.03725 0.03721 -1.84173 D8 -2.01480 0.00109 0.00000 0.05204 0.05190 -1.96290 D9 2.97179 -0.00003 0.00000 -0.01359 -0.01367 2.95812 D10 -0.64107 0.00029 0.00000 -0.00525 -0.00533 -0.64639 D11 1.04800 0.00108 0.00000 0.00869 0.00861 1.05661 D12 0.91215 0.00098 0.00000 0.02349 0.02330 0.93545 D13 0.57469 0.00004 0.00000 0.00137 0.00153 0.57622 D14 -2.96777 -0.00101 0.00000 -0.00727 -0.00711 -2.97488 D15 -0.95474 -0.00081 0.00000 -0.03234 -0.03224 -0.98698 D16 -0.85443 -0.00100 0.00000 -0.04591 -0.04591 -0.90034 D17 -1.41648 -0.00083 0.00000 -0.01976 -0.01973 -1.43621 D18 -2.74947 -0.00024 0.00000 -0.03534 -0.03528 -2.78475 D19 -0.00875 -0.00130 0.00000 -0.04398 -0.04392 -0.05267 D20 2.00428 -0.00109 0.00000 -0.06905 -0.06905 1.93523 D21 2.10459 -0.00129 0.00000 -0.08263 -0.08272 2.02187 D22 1.54254 -0.00112 0.00000 -0.05647 -0.05654 1.48600 D23 -0.84321 -0.00052 0.00000 -0.01454 -0.01453 -0.85774 D24 1.37089 0.00167 0.00000 -0.02946 -0.02943 1.34146 D25 0.88039 0.00049 0.00000 0.02347 0.02350 0.90389 D26 -1.38600 -0.00068 0.00000 0.01444 0.01463 -1.37137 D27 1.41955 0.00060 0.00000 0.00106 0.00135 1.42090 D28 -0.84684 -0.00057 0.00000 -0.00797 -0.00752 -0.85436 D29 -2.34064 -0.00008 0.00000 -0.00547 -0.00582 -2.34646 D30 2.03791 -0.00027 0.00000 0.00960 0.00970 2.04761 D31 -0.29387 -0.00056 0.00000 -0.00523 -0.00553 -0.29939 D32 1.41672 -0.00010 0.00000 -0.02209 -0.02235 1.39436 D33 1.26046 -0.00042 0.00000 -0.02431 -0.02472 1.23574 D34 -0.03696 -0.00037 0.00000 -0.00235 -0.00239 -0.03935 D35 -0.46933 0.00039 0.00000 0.00533 0.00538 -0.46395 D36 -0.00792 -0.00050 0.00000 -0.00793 -0.00805 -0.01597 D37 -1.69685 0.00037 0.00000 0.00783 0.00789 -1.68896 D38 2.04695 -0.00069 0.00000 -0.00776 -0.00786 2.03909 D39 -0.11398 -0.00018 0.00000 0.00030 0.00037 -0.11361 D40 -0.54636 0.00057 0.00000 0.00797 0.00815 -0.53821 D41 -0.08495 -0.00032 0.00000 -0.00528 -0.00529 -0.09024 D42 -1.77387 0.00055 0.00000 0.01048 0.01065 -1.76322 D43 1.96993 -0.00051 0.00000 -0.00511 -0.00510 1.96483 D44 0.41756 -0.00081 0.00000 -0.00629 -0.00636 0.41120 D45 -0.01481 -0.00005 0.00000 0.00139 0.00141 -0.01340 D46 0.44660 -0.00095 0.00000 -0.01187 -0.01202 0.43457 D47 -1.24233 -0.00007 0.00000 0.00390 0.00392 -1.23841 D48 2.50147 -0.00114 0.00000 -0.01170 -0.01183 2.48964 D49 1.68004 -0.00065 0.00000 0.02033 0.02034 1.70037 D50 1.24766 0.00011 0.00000 0.02801 0.02811 1.27578 D51 1.70907 -0.00079 0.00000 0.01475 0.01468 1.72375 D52 0.02015 0.00009 0.00000 0.03051 0.03062 0.05077 D53 -2.51924 -0.00098 0.00000 0.01492 0.01487 -2.50437 D54 -2.02623 0.00014 0.00000 0.02279 0.02279 -2.00343 D55 -2.45860 0.00089 0.00000 0.03046 0.03057 -2.42803 D56 -1.99719 0.00000 0.00000 0.01721 0.01713 -1.98006 D57 2.59707 0.00087 0.00000 0.03297 0.03307 2.63014 D58 0.05769 -0.00019 0.00000 0.01738 0.01732 0.07501 D59 3.05079 -0.00205 0.00000 -0.15019 -0.15011 2.90068 D60 2.74882 -0.00261 0.00000 -0.16294 -0.16299 2.58583 D61 2.87361 -0.00266 0.00000 -0.13482 -0.13496 2.73865 D62 -1.11818 -0.00326 0.00000 -0.16280 -0.16275 -1.28093 D63 1.47530 -0.00261 0.00000 -0.16289 -0.16283 1.31247 D64 0.99449 0.00036 0.00000 0.03849 0.03870 1.03319 D65 1.18603 0.00036 0.00000 0.03260 0.03274 1.21877 D66 1.27192 -0.00039 0.00000 0.04076 0.04105 1.31297 D67 -1.10317 0.00058 0.00000 0.04697 0.04729 -1.05588 D68 2.60168 -0.00072 0.00000 0.02873 0.02910 2.63078 D69 3.01324 0.00072 0.00000 0.04484 0.04485 3.05809 D70 -1.19936 -0.00035 0.00000 0.04401 0.04401 -1.15535 D71 0.92384 -0.00005 0.00000 0.04213 0.04213 0.96597 D72 -1.26860 -0.00132 0.00000 -0.08860 -0.08837 -1.35698 D73 0.85561 -0.00103 0.00000 -0.07992 -0.07975 0.77587 D74 2.94917 -0.00111 0.00000 -0.08292 -0.08294 2.86624 D75 -1.14767 0.00028 0.00000 0.04554 0.04559 -1.10208 D76 0.97981 0.00047 0.00000 0.05311 0.05307 1.03288 D77 3.09805 0.00073 0.00000 0.04559 0.04582 -3.13932 Item Value Threshold Converged? Maximum Force 0.006028 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.319510 0.001800 NO RMS Displacement 0.056647 0.001200 NO Predicted change in Energy=-2.331302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226707 1.456587 0.022698 2 1 0 -2.232212 1.488752 -0.350834 3 6 0 -0.432466 0.352061 -0.282383 4 1 0 -0.873451 -0.455540 -0.836289 5 6 0 -0.664184 2.597062 0.533806 6 1 0 -1.248867 3.495210 0.607246 7 1 0 0.151141 2.528033 1.226707 8 6 0 0.927291 0.376307 -0.124501 9 1 0 1.381634 0.944665 0.660237 10 1 0 1.529057 -0.425576 -0.507499 11 6 0 0.701861 3.206952 -0.995766 12 6 0 1.503336 2.170005 -1.417489 13 1 0 1.117573 3.902497 -0.292826 14 1 0 2.481695 2.069568 -0.998579 15 8 0 -0.258066 3.751854 -1.878511 16 8 0 1.469498 1.682508 -2.724806 17 6 0 0.314900 4.569398 -2.933751 18 1 0 -0.504944 4.848515 -3.577864 19 1 0 0.767467 5.462898 -2.518821 20 1 0 1.054672 4.010889 -3.484967 21 6 0 0.256220 1.125395 -3.280418 22 1 0 0.102534 0.123569 -2.911373 23 1 0 -0.596343 1.741026 -3.043330 24 1 0 0.415502 1.094207 -4.347690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073127 0.000000 3 C 1.394228 2.129751 0.000000 4 H 2.125765 2.421192 1.074011 0.000000 5 C 1.370528 2.114154 2.399976 3.352511 0.000000 6 H 2.120890 2.431205 3.367096 4.222932 1.074205 7 H 2.120401 3.041235 2.711605 3.769277 1.072209 8 C 2.414203 3.357264 1.369107 2.107435 2.810322 9 H 2.733489 3.791856 2.128537 3.047223 2.632826 10 H 3.379035 4.223308 2.122019 2.425086 3.876978 11 C 2.796501 3.460770 3.153730 3.990098 2.139541 12 C 3.168002 3.944131 2.888029 3.588926 2.947553 13 H 3.402599 4.129235 3.874058 4.822034 2.358419 14 H 3.894997 4.793520 3.457615 4.202322 3.538787 15 O 3.133865 3.369373 3.759872 4.378024 2.705134 16 O 3.856078 4.401811 3.369419 3.691497 4.000945 17 C 4.561440 4.759161 5.037286 5.573287 4.107635 18 H 4.999017 4.968418 5.575262 5.982059 4.690440 19 H 5.146511 5.430660 5.706326 6.368001 4.425062 20 H 4.902332 5.194955 5.084796 5.539146 4.593899 21 C 3.635841 3.860930 3.171837 3.122384 4.190615 22 H 3.486056 3.724395 2.692587 2.365140 4.309905 23 H 3.143055 3.160576 3.094981 3.126135 3.678763 24 H 4.682783 4.810499 4.218595 4.048833 5.220469 6 7 8 9 10 6 H 0.000000 7 H 1.810852 0.000000 8 C 3.872812 2.656708 0.000000 9 H 3.664372 2.083760 1.070173 0.000000 10 H 4.932755 3.691873 1.073231 1.806350 0.000000 11 C 2.541275 2.388223 2.970264 2.884853 3.757381 12 C 3.664743 2.991385 2.284950 2.415204 2.750597 13 H 2.564381 2.265418 3.535329 3.118786 4.352886 14 H 4.304442 3.254777 2.459130 2.286310 2.715589 15 O 2.688223 3.362672 3.984462 4.124823 4.745988 16 O 4.666687 4.250580 2.960023 3.465638 3.060067 17 C 4.017202 4.637176 5.084184 5.214725 5.684245 18 H 4.460942 5.375778 5.829036 6.063062 6.432755 19 H 4.208289 4.798153 5.624208 5.558600 6.268936 20 H 4.724238 5.021464 4.951681 5.166367 5.364007 21 C 4.795336 4.721505 3.312293 4.102192 3.422675 22 H 5.057166 4.786180 2.917321 3.881584 2.848708 23 H 4.102397 4.405829 3.564195 4.273522 3.954988 24 H 5.752072 5.761913 4.314236 5.102460 4.277477 11 12 13 14 15 11 C 0.000000 12 C 1.376761 0.000000 13 H 1.072718 2.101240 0.000000 14 H 2.112216 1.068999 2.391348 0.000000 15 O 1.413371 2.411913 2.104631 3.333265 0.000000 16 O 2.429563 1.395663 3.311605 2.038189 2.825401 17 C 2.400372 3.077096 2.839635 3.832628 1.452653 18 H 3.289125 3.984323 3.784044 4.826517 2.037502 19 H 2.722737 3.549307 2.740891 4.094435 2.095086 20 H 2.639491 2.804393 3.194601 3.462260 2.090713 21 C 3.122677 2.473260 4.168925 3.324303 3.021278 22 H 3.679129 2.895140 4.708226 3.620235 3.789629 23 H 2.833160 2.689988 3.895477 3.709888 2.348333 24 H 3.972542 3.305571 4.982100 4.054260 3.689665 16 17 18 19 20 16 O 0.000000 17 C 3.116231 0.000000 18 H 3.827497 1.079320 0.000000 19 H 3.850536 1.084124 1.765805 0.000000 20 H 2.484207 1.078441 1.772752 1.767557 0.000000 21 C 1.446072 3.461904 3.811754 4.433434 3.000906 22 H 2.081751 4.450955 4.810234 5.394874 4.043121 23 H 2.091072 2.973561 3.154452 3.998427 2.841333 24 H 2.022562 3.753172 3.941406 4.749116 3.108032 21 22 23 24 21 C 0.000000 22 H 1.078642 0.000000 23 H 1.077996 1.766920 0.000000 24 H 1.079542 1.761559 1.773008 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.710241 1.009595 0.899213 2 1 0 1.595482 1.226147 1.943979 3 6 0 2.166896 -0.252456 0.521637 4 1 0 2.440665 -0.947448 1.293346 5 6 0 1.149333 1.851053 -0.025815 6 1 0 0.649641 2.745094 0.298092 7 1 0 1.537855 1.884427 -1.024599 8 6 0 2.037873 -0.711528 -0.761741 9 1 0 2.090056 -0.042143 -1.595090 10 1 0 2.255745 -1.736831 -0.992199 11 6 0 -0.545596 0.753860 -0.733642 12 6 0 -0.217694 -0.536951 -1.082578 13 1 0 -0.633854 1.475065 -1.522818 14 1 0 -0.018848 -0.760292 -2.108901 15 8 0 -1.380704 0.985251 0.382902 16 8 0 -0.750142 -1.647441 -0.425930 17 6 0 -2.774911 0.650223 0.150215 18 1 0 -3.280145 0.789655 1.093734 19 1 0 -3.206417 1.313317 -0.591024 20 1 0 -2.867812 -0.372151 -0.180171 21 6 0 -0.532764 -1.850503 0.989215 22 1 0 0.460335 -2.233981 1.162907 23 1 0 -0.675836 -0.933880 1.538221 24 1 0 -1.260367 -2.589215 1.289730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7320349 1.1719904 0.9022877 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.0445047912 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083671961 A.U. after 13 cycles Convg = 0.4839D-08 -V/T = 2.0025 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 -0.001119851 -0.001102640 0.000268029 2 1 0.000222056 -0.000012919 -0.000500900 3 6 -0.000340040 -0.000665364 0.000583500 4 1 -0.000051564 0.000524381 -0.000626699 5 6 0.000075504 0.001934910 0.000235345 6 1 0.000455531 -0.000820662 0.000061065 7 1 0.000125260 0.000085522 0.000179252 8 6 0.000489534 0.001678069 -0.000634015 9 1 -0.000088674 -0.000135988 0.000848475 10 1 0.000334021 -0.000666280 0.000053147 11 6 -0.000027268 0.000276409 0.001610901 12 6 -0.000299350 0.000227437 -0.001365881 13 1 0.000672554 0.000821600 -0.000237564 14 1 -0.000040867 -0.000168769 0.000032804 15 8 -0.000754066 -0.001870894 -0.001333956 16 8 -0.000005884 -0.000897974 0.000032886 17 6 0.000188269 0.000778661 0.001254545 18 1 0.000083185 -0.000020162 -0.000042475 19 1 0.000093564 -0.000029957 -0.000081515 20 1 0.000038988 -0.000522783 -0.000256712 21 6 -0.000956864 0.001147835 0.000434742 22 1 -0.000034577 -0.000209171 -0.000501328 23 1 0.000852197 -0.000732573 -0.000017764 24 1 0.000088342 0.000381311 0.000004118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934910 RMS 0.000678896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002032855 RMS 0.000320900 Search for a saddle point. Step number 89 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04567 0.00095 0.00264 0.00461 0.00523 Eigenvalues --- 0.00804 0.01242 0.01456 0.01539 0.01712 Eigenvalues --- 0.01875 0.02068 0.02198 0.02459 0.02778 Eigenvalues --- 0.03228 0.03536 0.03765 0.04609 0.05114 Eigenvalues --- 0.06245 0.06798 0.07136 0.07813 0.08302 Eigenvalues --- 0.09110 0.09516 0.09777 0.10552 0.10702 Eigenvalues --- 0.11210 0.12186 0.12573 0.13146 0.14136 Eigenvalues --- 0.14629 0.14860 0.15369 0.16298 0.17597 Eigenvalues --- 0.21043 0.22144 0.27672 0.29837 0.29931 Eigenvalues --- 0.30223 0.30462 0.31017 0.32240 0.33406 Eigenvalues --- 0.34126 0.34958 0.37667 0.37827 0.39445 Eigenvalues --- 0.39784 0.39953 0.40284 0.40513 0.41094 Eigenvalues --- 0.42164 0.44069 0.46240 0.49035 0.69308 Eigenvalues --- 2.17859 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.45244 -0.33260 -0.32466 -0.26206 -0.23574 D6 D10 D57 D18 R15 1 -0.21979 -0.16136 -0.14453 0.14331 -0.13838 RFO step: Lambda0=2.504013576D-06 Lambda=-3.29926226D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02899970 RMS(Int)= 0.00055494 Iteration 2 RMS(Cart)= 0.00065321 RMS(Int)= 0.00012835 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00012835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02792 -0.00003 0.00000 -0.00003 -0.00003 2.02788 R2 2.63471 -0.00002 0.00000 0.00060 0.00074 2.63545 R3 2.58992 0.00123 0.00000 0.00380 0.00388 2.59380 R4 2.02959 -0.00005 0.00000 -0.00019 -0.00019 2.02940 R5 2.58724 0.00054 0.00000 -0.00016 -0.00010 2.58714 R6 2.02995 -0.00094 0.00000 -0.00488 -0.00480 2.02515 R7 2.02618 0.00016 0.00000 0.00115 0.00121 2.02739 R8 4.04315 -0.00008 0.00000 -0.00229 -0.00237 4.04077 R9 4.45677 0.00007 0.00000 0.02283 0.02276 4.47953 R10 4.80231 0.00000 0.00000 -0.00393 -0.00392 4.79840 R11 4.51309 0.00007 0.00000 -0.00372 -0.00375 4.50933 R12 2.02233 0.00032 0.00000 0.00157 0.00158 2.02391 R13 2.02811 0.00057 0.00000 0.00315 0.00318 2.03129 R14 4.31793 -0.00034 0.00000 0.01137 0.01131 4.32924 R15 4.64708 -0.00019 0.00000 -0.00573 -0.00582 4.64126 R16 6.73535 -0.00006 0.00000 -0.03969 -0.03985 6.69550 R17 4.56407 0.00036 0.00000 0.02148 0.02161 4.58568 R18 5.19787 0.00011 0.00000 0.02468 0.02465 5.22253 R19 2.60170 -0.00004 0.00000 0.00066 0.00051 2.60221 R20 2.02714 0.00066 0.00000 0.00279 0.00288 2.03002 R21 2.67088 -0.00012 0.00000 0.00543 0.00543 2.67632 R22 2.02012 0.00013 0.00000 0.00023 0.00032 2.02044 R23 2.63742 0.00011 0.00000 -0.00377 -0.00370 2.63372 R24 2.74512 -0.00036 0.00000 -0.00185 -0.00185 2.74326 R25 2.73268 -0.00028 0.00000 -0.00006 0.00010 2.73278 R26 2.03962 -0.00004 0.00000 0.00012 0.00012 2.03974 R27 2.04870 -0.00002 0.00000 0.00001 0.00001 2.04871 R28 2.03796 0.00043 0.00000 0.00182 0.00182 2.03978 R29 2.03834 0.00003 0.00000 0.00094 0.00094 2.03928 R30 2.03712 -0.00105 0.00000 -0.00720 -0.00708 2.03004 R31 2.04004 0.00000 0.00000 0.00025 0.00025 2.04029 A1 2.07299 -0.00018 0.00000 -0.00398 -0.00399 2.06900 A2 2.08225 0.00019 0.00000 0.00000 -0.00004 2.08220 A3 2.10252 -0.00007 0.00000 0.00088 0.00083 2.10335 A4 2.06537 -0.00032 0.00000 -0.00418 -0.00418 2.06119 A5 2.12529 0.00022 0.00000 0.00309 0.00305 2.12834 A6 2.07212 0.00006 0.00000 0.00028 0.00032 2.07243 A7 2.09192 0.00001 0.00000 -0.00161 -0.00154 2.09038 A8 2.09386 0.00004 0.00000 -0.00164 -0.00158 2.09228 A9 1.80560 -0.00035 0.00000 0.00415 0.00402 1.80963 A10 2.26527 -0.00016 0.00000 0.00004 -0.00020 2.26507 A11 2.00814 -0.00007 0.00000 0.00169 0.00160 2.00974 A12 1.54316 0.00013 0.00000 0.00989 0.00989 1.55305 A13 1.25314 0.00003 0.00000 -0.00693 -0.00685 1.24629 A14 2.11252 -0.00005 0.00000 -0.00081 -0.00103 2.11149 A15 2.09727 0.00000 0.00000 -0.00330 -0.00310 2.09417 A16 1.77116 -0.00009 0.00000 -0.00553 -0.00566 1.76550 A17 2.21303 -0.00003 0.00000 -0.00329 -0.00354 2.20949 A18 1.03303 -0.00006 0.00000 -0.01699 -0.01662 1.01641 A19 2.00473 -0.00004 0.00000 0.00152 0.00151 2.00625 A20 1.18812 0.00029 0.00000 0.01277 0.01298 1.20110 A21 2.18786 0.00011 0.00000 -0.01484 -0.01509 2.17276 A22 1.60401 -0.00001 0.00000 -0.00036 -0.00036 1.60365 A23 1.80651 0.00014 0.00000 0.03023 0.03012 1.83662 A24 0.85500 -0.00010 0.00000 -0.00415 -0.00409 0.85091 A25 1.28229 -0.00005 0.00000 -0.00200 -0.00199 1.28030 A26 1.95624 0.00045 0.00000 0.00871 0.00851 1.96476 A27 1.69388 0.00013 0.00000 -0.00788 -0.00780 1.68608 A28 0.74987 -0.00017 0.00000 0.00035 0.00035 0.75022 A29 2.38258 0.00020 0.00000 0.00577 0.00531 2.38789 A30 1.38022 -0.00010 0.00000 0.02039 0.02036 1.40058 A31 1.39884 0.00055 0.00000 -0.01401 -0.01387 1.38497 A32 1.77745 0.00046 0.00000 0.01958 0.01951 1.79696 A33 1.22800 0.00000 0.00000 0.00481 0.00486 1.23286 A34 2.13436 0.00029 0.00000 -0.01055 -0.01056 2.12380 A35 2.05272 0.00035 0.00000 0.00278 0.00266 2.05538 A36 2.08799 -0.00109 0.00000 -0.00664 -0.00658 2.08141 A37 2.00699 0.00056 0.00000 -0.00322 -0.00325 2.00374 A38 1.84539 -0.00008 0.00000 -0.00734 -0.00740 1.83798 A39 1.82321 0.00024 0.00000 0.00094 0.00098 1.82419 A40 0.70303 0.00013 0.00000 -0.00234 -0.00233 0.70070 A41 1.66019 -0.00011 0.00000 -0.01534 -0.01540 1.64479 A42 1.22530 0.00004 0.00000 0.00070 0.00080 1.22610 A43 2.24898 0.00035 0.00000 0.00357 0.00350 2.25248 A44 2.23297 0.00002 0.00000 -0.00894 -0.00911 2.22387 A45 1.34194 -0.00004 0.00000 -0.01376 -0.01377 1.32817 A46 1.55130 0.00024 0.00000 0.00781 0.00792 1.55922 A47 2.07546 0.00007 0.00000 0.00097 0.00092 2.07638 A48 2.13636 -0.00033 0.00000 0.00353 0.00344 2.13980 A49 1.93525 0.00020 0.00000 0.00355 0.00361 1.93885 A50 1.98536 -0.00203 0.00000 -0.00461 -0.00461 1.98075 A51 2.11158 0.00005 0.00000 0.00131 0.00064 2.11223 A52 1.85402 0.00010 0.00000 0.00065 0.00065 1.85466 A53 1.92886 0.00029 0.00000 0.00229 0.00228 1.93115 A54 1.92879 -0.00049 0.00000 0.00038 0.00037 1.92916 A55 1.90961 0.00004 0.00000 -0.00008 -0.00008 1.90952 A56 1.92832 -0.00011 0.00000 -0.00359 -0.00359 1.92473 A57 1.91356 0.00017 0.00000 0.00034 0.00034 1.91390 A58 1.92400 0.00015 0.00000 0.00074 0.00075 1.92476 A59 1.93803 0.00011 0.00000 -0.00041 -0.00081 1.93723 A60 1.84127 -0.00016 0.00000 -0.00089 -0.00070 1.84058 A61 1.92036 0.00003 0.00000 0.00347 0.00369 1.92404 A62 1.90968 -0.00007 0.00000 -0.00228 -0.00229 1.90739 A63 1.92903 -0.00008 0.00000 -0.00087 -0.00090 1.92814 A64 1.18463 0.00034 0.00000 0.04341 0.04330 1.22793 D1 -0.05858 -0.00003 0.00000 -0.00752 -0.00747 -0.06605 D2 2.86445 -0.00025 0.00000 -0.01176 -0.01170 2.85275 D3 -2.95820 0.00022 0.00000 0.00703 0.00710 -2.95110 D4 -0.03517 0.00000 0.00000 0.00279 0.00287 -0.03230 D5 0.05977 0.00023 0.00000 0.00794 0.00791 0.06768 D6 2.73845 0.00019 0.00000 0.00458 0.00463 2.74308 D7 -1.84173 0.00003 0.00000 0.00517 0.00516 -1.83657 D8 -1.96290 0.00017 0.00000 -0.00665 -0.00657 -1.96947 D9 2.95812 -0.00007 0.00000 -0.00723 -0.00731 2.95081 D10 -0.64639 -0.00012 0.00000 -0.01058 -0.01059 -0.65698 D11 1.05661 -0.00027 0.00000 -0.00999 -0.01006 1.04655 D12 0.93545 -0.00014 0.00000 -0.02182 -0.02179 0.91366 D13 0.57622 0.00023 0.00000 -0.00204 -0.00204 0.57418 D14 -2.97488 -0.00005 0.00000 -0.00906 -0.00908 -2.98396 D15 -0.98698 -0.00005 0.00000 -0.00524 -0.00524 -0.99222 D16 -0.90034 -0.00011 0.00000 -0.01706 -0.01705 -0.91739 D17 -1.43621 0.00010 0.00000 0.02237 0.02250 -1.41371 D18 -2.78475 -0.00003 0.00000 -0.00683 -0.00684 -2.79159 D19 -0.05267 -0.00031 0.00000 -0.01385 -0.01387 -0.06655 D20 1.93523 -0.00031 0.00000 -0.01004 -0.01003 1.92519 D21 2.02187 -0.00037 0.00000 -0.02186 -0.02185 2.00002 D22 1.48600 -0.00016 0.00000 0.01758 0.01771 1.50370 D23 -0.85774 0.00017 0.00000 0.03132 0.03139 -0.82635 D24 1.34146 -0.00083 0.00000 0.02279 0.02286 1.36432 D25 0.90389 0.00004 0.00000 0.02380 0.02373 0.92762 D26 -1.37137 0.00033 0.00000 0.02329 0.02333 -1.34804 D27 1.42090 -0.00011 0.00000 -0.01248 -0.01232 1.40858 D28 -0.85436 0.00019 0.00000 -0.01298 -0.01272 -0.86708 D29 -2.34646 0.00003 0.00000 0.01800 0.01803 -2.32843 D30 2.04761 0.00018 0.00000 0.02255 0.02206 2.06967 D31 -0.29939 -0.00004 0.00000 -0.00175 -0.00189 -0.30128 D32 1.39436 -0.00010 0.00000 -0.01789 -0.01805 1.37631 D33 1.23574 -0.00011 0.00000 -0.01187 -0.01210 1.22364 D34 -0.03935 -0.00005 0.00000 -0.02995 -0.02999 -0.06934 D35 -0.46395 -0.00009 0.00000 -0.02367 -0.02362 -0.48757 D36 -0.01597 -0.00005 0.00000 -0.04022 -0.04017 -0.05615 D37 -1.68896 -0.00007 0.00000 -0.01585 -0.01583 -1.70478 D38 2.03909 -0.00001 0.00000 -0.03277 -0.03287 2.00622 D39 -0.11361 -0.00011 0.00000 -0.04923 -0.04930 -0.16291 D40 -0.53821 -0.00015 0.00000 -0.04295 -0.04294 -0.58114 D41 -0.09024 -0.00012 0.00000 -0.05950 -0.05949 -0.14972 D42 -1.76322 -0.00013 0.00000 -0.03513 -0.03514 -1.79836 D43 1.96483 -0.00008 0.00000 -0.05205 -0.05219 1.91264 D44 0.41120 0.00006 0.00000 -0.02251 -0.02259 0.38860 D45 -0.01340 0.00002 0.00000 -0.01623 -0.01623 -0.02963 D46 0.43457 0.00005 0.00000 -0.03278 -0.03278 0.40180 D47 -1.23841 0.00004 0.00000 -0.00842 -0.00843 -1.24684 D48 2.48964 0.00009 0.00000 -0.02533 -0.02548 2.46416 D49 1.70037 0.00031 0.00000 -0.00742 -0.00745 1.69292 D50 1.27578 0.00027 0.00000 -0.00113 -0.00109 1.27469 D51 1.72375 0.00030 0.00000 -0.01768 -0.01764 1.70611 D52 0.05077 0.00029 0.00000 0.00668 0.00671 0.05748 D53 -2.50437 0.00034 0.00000 -0.01023 -0.01034 -2.51471 D54 -2.00343 0.00016 0.00000 -0.02178 -0.02178 -2.02522 D55 -2.42803 0.00012 0.00000 -0.01549 -0.01542 -2.44345 D56 -1.98006 0.00016 0.00000 -0.03205 -0.03197 -2.01202 D57 2.63014 0.00014 0.00000 -0.00768 -0.00762 2.62252 D58 0.07501 0.00020 0.00000 -0.02460 -0.02467 0.05034 D59 2.90068 -0.00021 0.00000 -0.03377 -0.03376 2.86692 D60 2.58583 -0.00027 0.00000 -0.02707 -0.02700 2.55883 D61 2.73865 0.00017 0.00000 -0.04385 -0.04382 2.69483 D62 -1.28093 -0.00008 0.00000 -0.03187 -0.03195 -1.31288 D63 1.31247 -0.00027 0.00000 -0.04399 -0.04401 1.26847 D64 1.03319 0.00014 0.00000 0.03069 0.03083 1.06402 D65 1.21877 0.00003 0.00000 0.01803 0.01800 1.23677 D66 1.31297 0.00029 0.00000 0.03466 0.03478 1.34775 D67 -1.05588 0.00025 0.00000 0.03748 0.03775 -1.01813 D68 2.63078 0.00033 0.00000 0.02254 0.02269 2.65347 D69 3.05809 0.00001 0.00000 0.03663 0.03662 3.09472 D70 -1.15535 0.00027 0.00000 0.03813 0.03813 -1.11722 D71 0.96597 0.00035 0.00000 0.04034 0.04034 1.00631 D72 -1.35698 -0.00049 0.00000 -0.08072 -0.08048 -1.43745 D73 0.77587 -0.00027 0.00000 -0.07609 -0.07583 0.70003 D74 2.86624 -0.00040 0.00000 -0.07789 -0.07776 2.78848 D75 -1.10208 0.00025 0.00000 0.03196 0.03218 -1.06990 D76 1.03288 0.00053 0.00000 0.03500 0.03512 1.06800 D77 -3.13932 0.00042 0.00000 0.03386 0.03409 -3.10523 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.115612 0.001800 NO RMS Displacement 0.028976 0.001200 NO Predicted change in Energy=-1.758286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224070 1.442078 0.012074 2 1 0 -2.221813 1.457232 -0.382698 3 6 0 -0.413521 0.342089 -0.267215 4 1 0 -0.842076 -0.475687 -0.815732 5 6 0 -0.680026 2.600739 0.507556 6 1 0 -1.274960 3.490930 0.553166 7 1 0 0.124538 2.553275 1.215675 8 6 0 0.944441 0.381319 -0.097774 9 1 0 1.386030 0.968493 0.681510 10 1 0 1.554258 -0.427770 -0.456856 11 6 0 0.706475 3.196741 -1.007257 12 6 0 1.506186 2.158455 -1.429918 13 1 0 1.125485 3.900008 -0.311670 14 1 0 2.486630 2.058136 -1.015439 15 8 0 -0.250114 3.740794 -1.898716 16 8 0 1.456049 1.652101 -2.727420 17 6 0 0.330948 4.587950 -2.924410 18 1 0 -0.485290 4.896803 -3.559573 19 1 0 0.793310 5.462607 -2.481093 20 1 0 1.064117 4.040520 -3.497031 21 6 0 0.226508 1.121665 -3.273443 22 1 0 0.084494 0.101080 -2.952852 23 1 0 -0.614779 1.723045 -2.982599 24 1 0 0.354323 1.144236 -4.345289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073110 0.000000 3 C 1.394621 2.127628 0.000000 4 H 2.123442 2.413995 1.073912 0.000000 5 C 1.372582 2.115956 2.402665 3.352872 0.000000 6 H 2.119709 2.430700 3.366052 4.218451 1.071666 7 H 2.121829 3.043266 2.716214 3.773005 1.072851 8 C 2.416551 3.356179 1.369055 2.107502 2.816229 9 H 2.735882 3.793143 2.128579 3.048253 2.638764 10 H 3.381617 4.221071 2.121509 2.423531 3.885098 11 C 2.800871 3.462778 3.154535 3.990165 2.138285 12 C 3.169674 3.935272 2.887273 3.581936 2.954479 13 H 3.415646 4.144466 3.876765 4.824115 2.370464 14 H 3.899308 4.788620 3.451889 4.188129 3.555509 15 O 3.143852 3.376472 3.773553 4.393403 2.697165 16 O 3.838225 4.366046 3.356193 3.669252 3.990965 17 C 4.575755 4.772660 5.063819 5.609183 4.092612 18 H 5.023702 4.993866 5.620516 6.043146 4.674545 19 H 5.142991 5.434819 5.707662 6.380537 4.392383 20 H 4.929657 5.212464 5.127721 5.587402 4.599100 21 C 3.605754 3.803063 3.170929 3.119896 4.159979 22 H 3.507336 3.709973 2.742035 2.399683 4.336729 23 H 3.068915 3.068012 3.053008 3.095384 3.599415 24 H 4.643991 4.736726 4.226549 4.063656 5.171208 6 7 8 9 10 6 H 0.000000 7 H 1.810169 0.000000 8 C 3.875454 2.667355 0.000000 9 H 3.668791 2.094810 1.071008 0.000000 10 H 4.937695 3.705144 1.074915 1.809345 0.000000 11 C 2.539203 2.386237 2.968230 2.877294 3.762812 12 C 3.666454 3.010647 2.290934 2.426639 2.763643 13 H 2.584070 2.269001 3.529830 3.106134 4.351389 14 H 4.320067 3.286717 2.456048 2.297450 2.713128 15 O 2.669170 3.354102 3.994550 4.125554 4.765674 16 O 4.647789 4.258290 2.965074 3.477503 3.080741 17 C 3.984461 4.617664 5.105095 5.216928 5.722129 18 H 4.417542 5.354158 5.866667 6.076203 6.491355 19 H 4.167970 4.751585 5.614494 5.527245 6.274800 20 H 4.709291 5.030338 4.995900 5.196266 5.426649 21 C 4.744551 4.712970 3.338924 4.124271 3.478050 22 H 5.062743 4.836475 2.994915 3.956639 2.944467 23 H 4.007853 4.342968 3.543107 4.242438 3.963597 24 H 5.670661 5.741299 4.355648 5.134591 4.362449 11 12 13 14 15 11 C 0.000000 12 C 1.377032 0.000000 13 H 1.074242 2.104381 0.000000 14 H 2.113159 1.069171 2.395934 0.000000 15 O 1.416247 2.410013 2.106262 3.331860 0.000000 16 O 2.430377 1.393707 3.316354 2.039078 2.821415 17 C 2.398324 3.084986 2.816197 3.832897 1.451673 18 H 3.290111 3.999995 3.759929 4.833525 2.037182 19 H 2.704419 3.539856 2.694151 4.075034 2.095838 20 H 2.653082 2.830291 3.189049 3.480185 2.090849 21 C 3.109968 2.472063 4.159260 3.329221 2.996144 22 H 3.708816 2.928025 4.742506 3.654298 3.804035 23 H 2.796330 2.664375 3.860252 3.687918 2.319287 24 H 3.934367 3.294665 4.945609 4.058306 3.618449 16 17 18 19 20 16 O 0.000000 17 C 3.150217 0.000000 18 H 3.871611 1.079382 0.000000 19 H 3.875546 1.084129 1.765807 0.000000 20 H 2.539775 1.079403 1.771382 1.768558 0.000000 21 C 1.446124 3.485378 3.852297 4.448917 3.044880 22 H 2.082702 4.493724 4.867415 5.428716 4.095727 23 H 2.087696 3.017526 3.228375 4.027226 2.907580 24 H 2.022184 3.725400 3.924800 4.724009 3.100292 21 22 23 24 21 C 0.000000 22 H 1.079139 0.000000 23 H 1.074250 1.766533 0.000000 24 H 1.079676 1.760643 1.769493 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.695440 1.021315 0.904890 2 1 0 1.573463 1.207822 1.954606 3 6 0 2.182099 -0.221674 0.501023 4 1 0 2.474185 -0.921782 1.261168 5 6 0 1.102536 1.865341 -0.000686 6 1 0 0.578389 2.733690 0.345303 7 1 0 1.487719 1.933198 -0.999704 8 6 0 2.058116 -0.663898 -0.788697 9 1 0 2.086109 0.021161 -1.611480 10 1 0 2.310998 -1.679148 -1.035192 11 6 0 -0.558873 0.735604 -0.732583 12 6 0 -0.211434 -0.550843 -1.079798 13 1 0 -0.667786 1.455129 -1.522784 14 1 0 -0.011753 -0.774180 -2.106138 15 8 0 -1.404067 0.946839 0.384011 16 8 0 -0.705682 -1.668831 -0.410290 17 6 0 -2.796012 0.626379 0.124879 18 1 0 -3.320278 0.781603 1.055532 19 1 0 -3.205106 1.284652 -0.633180 20 1 0 -2.895208 -0.400164 -0.193683 21 6 0 -0.497230 -1.839192 1.010554 22 1 0 0.480472 -2.255791 1.197865 23 1 0 -0.609406 -0.905953 1.530644 24 1 0 -1.251654 -2.542497 1.329783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7371269 1.1660001 0.9023885 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 573.8634150969 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083828567 A.U. after 12 cycles Convg = 0.6143D-08 -V/T = 2.0025 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 0.000260944 0.000849483 -0.000173685 2 1 -0.000092703 0.000096776 0.000014081 3 6 -0.000154127 -0.000406569 0.000302970 4 1 0.000190771 0.000119602 -0.000489495 5 6 0.000759226 -0.001780882 0.000353380 6 1 -0.000329483 0.000862602 0.000120405 7 1 -0.000227882 0.000052096 -0.000069969 8 6 0.000198702 0.000379724 0.000021880 9 1 -0.000108544 -0.000213700 0.000203098 10 1 -0.000058711 0.000706720 0.000152292 11 6 -0.000327773 0.000923850 0.000067422 12 6 -0.000440273 0.000226733 -0.000188532 13 1 0.000259638 -0.000330639 -0.000548016 14 1 -0.000166968 -0.000341066 -0.000350113 15 8 -0.000138349 -0.001035081 -0.000099349 16 8 0.000628091 -0.000184330 0.000865275 17 6 -0.000094752 -0.000048273 0.000164034 18 1 -0.000001680 0.000054950 0.000025878 19 1 0.000129439 -0.000101203 -0.000014736 20 1 0.000136761 -0.000333577 0.000186206 21 6 0.000552941 -0.000141391 -0.000672255 22 1 0.000153223 -0.000060531 0.000041206 23 1 -0.001021611 0.000509207 0.000167012 24 1 -0.000106882 0.000195502 -0.000078989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780882 RMS 0.000436405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001566241 RMS 0.000260647 Search for a saddle point. Step number 90 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04553 0.00053 0.00280 0.00465 0.00591 Eigenvalues --- 0.00633 0.01205 0.01439 0.01532 0.01706 Eigenvalues --- 0.01866 0.02069 0.02187 0.02464 0.02766 Eigenvalues --- 0.03214 0.03498 0.03740 0.04607 0.05088 Eigenvalues --- 0.06264 0.06751 0.07119 0.07822 0.08327 Eigenvalues --- 0.09066 0.09548 0.09825 0.10553 0.10704 Eigenvalues --- 0.11210 0.12227 0.12613 0.13155 0.14085 Eigenvalues --- 0.14625 0.14957 0.15443 0.16319 0.17620 Eigenvalues --- 0.21036 0.22142 0.27640 0.29848 0.29982 Eigenvalues --- 0.30350 0.30520 0.31048 0.32316 0.33404 Eigenvalues --- 0.34200 0.34956 0.37670 0.37832 0.39444 Eigenvalues --- 0.39787 0.39955 0.40284 0.40515 0.41087 Eigenvalues --- 0.42159 0.44100 0.46229 0.49002 0.69128 Eigenvalues --- 2.16773 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R18 R9 1 -0.45884 -0.33003 -0.32114 -0.24074 -0.23683 D6 D10 D57 D18 R15 1 -0.22177 -0.16557 -0.14973 0.14400 -0.13283 RFO step: Lambda0=7.685330061D-07 Lambda=-1.05717375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00803798 RMS(Int)= 0.00007251 Iteration 2 RMS(Cart)= 0.00009708 RMS(Int)= 0.00003036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02788 0.00008 0.00000 0.00022 0.00022 2.02811 R2 2.63545 0.00006 0.00000 0.00068 0.00068 2.63614 R3 2.59380 -0.00064 0.00000 -0.00337 -0.00336 2.59044 R4 2.02940 0.00008 0.00000 0.00003 0.00003 2.02943 R5 2.58714 -0.00012 0.00000 -0.00130 -0.00130 2.58584 R6 2.02515 0.00080 0.00000 0.00299 0.00299 2.02815 R7 2.02739 -0.00020 0.00000 -0.00137 -0.00138 2.02602 R8 4.04077 -0.00014 0.00000 0.01146 0.01145 4.05222 R9 4.47953 -0.00006 0.00000 0.01110 0.01110 4.49063 R10 4.79840 0.00013 0.00000 0.01024 0.01024 4.80864 R11 4.50933 0.00001 0.00000 0.00972 0.00972 4.51906 R12 2.02391 0.00001 0.00000 -0.00038 -0.00033 2.02358 R13 2.03129 -0.00033 0.00000 -0.00234 -0.00233 2.02896 R14 4.32924 -0.00021 0.00000 -0.01637 -0.01639 4.31285 R15 4.64126 -0.00017 0.00000 -0.01480 -0.01481 4.62645 R16 6.69550 0.00029 0.00000 0.01648 0.01644 6.71194 R17 4.58568 0.00013 0.00000 0.00526 0.00526 4.59095 R18 5.22253 -0.00046 0.00000 -0.03921 -0.03921 5.18331 R19 2.60221 -0.00084 0.00000 -0.00162 -0.00163 2.60058 R20 2.03002 -0.00037 0.00000 -0.00153 -0.00153 2.02849 R21 2.67632 -0.00075 0.00000 -0.00099 -0.00099 2.67533 R22 2.02044 -0.00015 0.00000 -0.00096 -0.00093 2.01951 R23 2.63372 -0.00050 0.00000 -0.00238 -0.00237 2.63135 R24 2.74326 -0.00044 0.00000 -0.00059 -0.00059 2.74267 R25 2.73278 0.00017 0.00000 0.00114 0.00120 2.73397 R26 2.03974 0.00000 0.00000 -0.00009 -0.00009 2.03964 R27 2.04871 -0.00003 0.00000 0.00005 0.00005 2.04876 R28 2.03978 0.00016 0.00000 0.00018 0.00018 2.03995 R29 2.03928 0.00005 0.00000 0.00031 0.00031 2.03959 R30 2.03004 0.00088 0.00000 0.00274 0.00278 2.03282 R31 2.04029 0.00007 0.00000 0.00048 0.00048 2.04077 A1 2.06900 0.00008 0.00000 0.00173 0.00172 2.07072 A2 2.08220 -0.00014 0.00000 -0.00040 -0.00039 2.08181 A3 2.10335 0.00006 0.00000 -0.00085 -0.00085 2.10250 A4 2.06119 0.00026 0.00000 0.00277 0.00277 2.06396 A5 2.12834 -0.00018 0.00000 -0.00408 -0.00410 2.12424 A6 2.07243 -0.00010 0.00000 0.00025 0.00024 2.07268 A7 2.09038 0.00008 0.00000 0.00126 0.00124 2.09162 A8 2.09228 0.00021 0.00000 0.00304 0.00305 2.09532 A9 1.80963 -0.00018 0.00000 -0.00626 -0.00628 1.80335 A10 2.26507 -0.00026 0.00000 -0.00752 -0.00753 2.25754 A11 2.00974 -0.00022 0.00000 -0.00093 -0.00094 2.00879 A12 1.55305 -0.00005 0.00000 -0.00066 -0.00066 1.55239 A13 1.24629 0.00009 0.00000 0.00100 0.00101 1.24730 A14 2.11149 0.00003 0.00000 -0.00019 -0.00020 2.11129 A15 2.09417 0.00008 0.00000 0.00317 0.00313 2.09730 A16 1.76550 -0.00010 0.00000 -0.00243 -0.00248 1.76302 A17 2.20949 -0.00010 0.00000 -0.00038 -0.00045 2.20905 A18 1.01641 -0.00020 0.00000 -0.00372 -0.00364 1.01277 A19 2.00625 -0.00013 0.00000 -0.00057 -0.00054 2.00571 A20 1.20110 0.00023 0.00000 0.01225 0.01227 1.21337 A21 2.17276 0.00006 0.00000 0.00134 0.00131 2.17407 A22 1.60365 -0.00014 0.00000 -0.01600 -0.01600 1.58766 A23 1.83662 0.00019 0.00000 -0.00212 -0.00216 1.83446 A24 0.85091 0.00001 0.00000 -0.00387 -0.00392 0.84699 A25 1.28030 -0.00001 0.00000 -0.00236 -0.00240 1.27790 A26 1.96476 0.00016 0.00000 -0.00398 -0.00400 1.96076 A27 1.68608 0.00015 0.00000 -0.00241 -0.00240 1.68368 A28 0.75022 0.00005 0.00000 -0.00162 -0.00162 0.74861 A29 2.38789 0.00034 0.00000 -0.00393 -0.00395 2.38394 A30 1.40058 0.00007 0.00000 0.00057 0.00056 1.40114 A31 1.38497 0.00025 0.00000 -0.00117 -0.00116 1.38381 A32 1.79696 0.00018 0.00000 -0.00371 -0.00374 1.79322 A33 1.23286 0.00007 0.00000 0.00161 0.00162 1.23447 A34 2.12380 0.00020 0.00000 -0.00332 -0.00331 2.12049 A35 2.05538 -0.00024 0.00000 -0.00152 -0.00152 2.05386 A36 2.08141 -0.00066 0.00000 0.00238 0.00238 2.08379 A37 2.00374 0.00076 0.00000 0.00247 0.00245 2.00619 A38 1.83798 -0.00006 0.00000 0.00150 0.00151 1.83950 A39 1.82419 0.00010 0.00000 -0.00454 -0.00455 1.81964 A40 0.70070 -0.00004 0.00000 0.00351 0.00348 0.70418 A41 1.64479 -0.00006 0.00000 -0.00141 -0.00138 1.64341 A42 1.22610 0.00011 0.00000 0.00335 0.00336 1.22946 A43 2.25248 0.00009 0.00000 -0.00408 -0.00410 2.24838 A44 2.22387 -0.00008 0.00000 0.00561 0.00561 2.22948 A45 1.32817 -0.00005 0.00000 -0.00381 -0.00385 1.32432 A46 1.55922 0.00014 0.00000 -0.00686 -0.00682 1.55240 A47 2.07638 0.00016 0.00000 0.00117 0.00118 2.07756 A48 2.13980 0.00000 0.00000 0.00506 0.00500 2.14481 A49 1.93885 -0.00019 0.00000 -0.00536 -0.00531 1.93354 A50 1.98075 -0.00157 0.00000 0.00061 0.00061 1.98136 A51 2.11223 0.00015 0.00000 0.00429 0.00414 2.11637 A52 1.85466 0.00018 0.00000 0.00075 0.00075 1.85541 A53 1.93115 0.00008 0.00000 -0.00041 -0.00041 1.93074 A54 1.92916 -0.00060 0.00000 -0.00039 -0.00039 1.92877 A55 1.90952 0.00009 0.00000 0.00046 0.00046 1.90998 A56 1.92473 0.00023 0.00000 0.00184 0.00184 1.92657 A57 1.91390 0.00002 0.00000 -0.00211 -0.00211 1.91179 A58 1.92476 -0.00021 0.00000 -0.00319 -0.00315 1.92161 A59 1.93723 -0.00005 0.00000 0.00170 0.00158 1.93881 A60 1.84058 0.00017 0.00000 0.00144 0.00146 1.84204 A61 1.92404 0.00008 0.00000 -0.00061 -0.00055 1.92349 A62 1.90739 0.00009 0.00000 0.00112 0.00112 1.90851 A63 1.92814 -0.00008 0.00000 -0.00040 -0.00040 1.92774 A64 1.22793 -0.00002 0.00000 0.00347 0.00343 1.23136 D1 -0.06605 0.00009 0.00000 0.01007 0.01007 -0.05598 D2 2.85275 -0.00006 0.00000 0.00463 0.00461 2.85736 D3 -2.95110 0.00010 0.00000 0.00800 0.00801 -2.94309 D4 -0.03230 -0.00005 0.00000 0.00256 0.00255 -0.02975 D5 0.06768 -0.00015 0.00000 -0.00517 -0.00518 0.06250 D6 2.74308 -0.00004 0.00000 0.00272 0.00273 2.74582 D7 -1.83657 0.00007 0.00000 -0.00007 -0.00008 -1.83665 D8 -1.96947 0.00012 0.00000 0.00237 0.00235 -1.96712 D9 2.95081 -0.00013 0.00000 -0.00278 -0.00280 2.94801 D10 -0.65698 -0.00001 0.00000 0.00512 0.00512 -0.65186 D11 1.04655 0.00010 0.00000 0.00232 0.00231 1.04886 D12 0.91366 0.00015 0.00000 0.00476 0.00473 0.91839 D13 0.57418 0.00005 0.00000 -0.00040 -0.00039 0.57379 D14 -2.98396 -0.00001 0.00000 0.00618 0.00619 -2.97776 D15 -0.99222 -0.00009 0.00000 -0.01141 -0.01140 -1.00362 D16 -0.91739 -0.00023 0.00000 -0.01670 -0.01670 -0.93409 D17 -1.41371 0.00007 0.00000 -0.00071 -0.00071 -1.41442 D18 -2.79159 -0.00006 0.00000 -0.00557 -0.00557 -2.79716 D19 -0.06655 -0.00011 0.00000 0.00101 0.00102 -0.06553 D20 1.92519 -0.00020 0.00000 -0.01658 -0.01658 1.90862 D21 2.00002 -0.00034 0.00000 -0.02187 -0.02188 1.97814 D22 1.50370 -0.00003 0.00000 -0.00588 -0.00589 1.49782 D23 -0.82635 -0.00017 0.00000 -0.00414 -0.00416 -0.83050 D24 1.36432 -0.00079 0.00000 -0.00453 -0.00453 1.35978 D25 0.92762 0.00009 0.00000 0.00883 0.00881 0.93642 D26 -1.34804 0.00007 0.00000 0.00461 0.00466 -1.34339 D27 1.40858 -0.00017 0.00000 -0.00306 -0.00303 1.40555 D28 -0.86708 -0.00019 0.00000 -0.00728 -0.00718 -0.87426 D29 -2.32843 -0.00001 0.00000 0.01559 0.01555 -2.31287 D30 2.06967 0.00007 0.00000 0.01835 0.01827 2.08795 D31 -0.30128 -0.00002 0.00000 0.02050 0.02046 -0.28082 D32 1.37631 -0.00023 0.00000 0.00297 0.00294 1.37925 D33 1.22364 -0.00023 0.00000 0.00317 0.00312 1.22676 D34 -0.06934 0.00003 0.00000 -0.00106 -0.00105 -0.07039 D35 -0.48757 0.00004 0.00000 0.00043 0.00047 -0.48710 D36 -0.05615 -0.00003 0.00000 -0.00342 -0.00346 -0.05961 D37 -1.70478 -0.00003 0.00000 -0.00247 -0.00247 -1.70726 D38 2.00622 0.00011 0.00000 -0.00255 -0.00257 2.00365 D39 -0.16291 0.00005 0.00000 0.00109 0.00111 -0.16181 D40 -0.58114 0.00006 0.00000 0.00259 0.00262 -0.57852 D41 -0.14972 -0.00001 0.00000 -0.00126 -0.00130 -0.15102 D42 -1.79836 -0.00001 0.00000 -0.00032 -0.00032 -1.79867 D43 1.91264 0.00013 0.00000 -0.00040 -0.00042 1.91223 D44 0.38860 0.00001 0.00000 -0.00315 -0.00313 0.38547 D45 -0.02963 0.00002 0.00000 -0.00165 -0.00162 -0.03124 D46 0.40180 -0.00005 0.00000 -0.00550 -0.00554 0.39625 D47 -1.24684 -0.00005 0.00000 -0.00456 -0.00456 -1.25140 D48 2.46416 0.00009 0.00000 -0.00464 -0.00466 2.45951 D49 1.69292 0.00015 0.00000 -0.00326 -0.00324 1.68968 D50 1.27469 0.00016 0.00000 -0.00176 -0.00173 1.27296 D51 1.70611 0.00010 0.00000 -0.00561 -0.00565 1.70046 D52 0.05748 0.00010 0.00000 -0.00467 -0.00467 0.05281 D53 -2.51471 0.00023 0.00000 -0.00475 -0.00477 -2.51948 D54 -2.02522 0.00015 0.00000 0.00361 0.00363 -2.02159 D55 -2.44345 0.00016 0.00000 0.00511 0.00514 -2.43830 D56 -2.01202 0.00010 0.00000 0.00126 0.00122 -2.01081 D57 2.62252 0.00010 0.00000 0.00220 0.00221 2.62473 D58 0.05034 0.00023 0.00000 0.00212 0.00211 0.05245 D59 2.86692 0.00027 0.00000 -0.00824 -0.00823 2.85868 D60 2.55883 -0.00007 0.00000 -0.00916 -0.00915 2.54967 D61 2.69483 0.00055 0.00000 -0.00627 -0.00627 2.68855 D62 -1.31288 0.00027 0.00000 -0.01378 -0.01380 -1.32668 D63 1.26847 -0.00003 0.00000 -0.00837 -0.00837 1.26010 D64 1.06402 0.00008 0.00000 0.02962 0.02964 1.09367 D65 1.23677 0.00009 0.00000 0.02735 0.02735 1.26412 D66 1.34775 0.00009 0.00000 0.03284 0.03290 1.38065 D67 -1.01813 0.00008 0.00000 0.02825 0.02832 -0.98981 D68 2.65347 0.00011 0.00000 0.02659 0.02666 2.68013 D69 3.09472 0.00000 0.00000 0.00604 0.00604 3.10075 D70 -1.11722 0.00026 0.00000 0.00681 0.00681 -1.11041 D71 1.00631 -0.00006 0.00000 0.00360 0.00360 1.00992 D72 -1.43745 -0.00014 0.00000 -0.02723 -0.02719 -1.46464 D73 0.70003 -0.00021 0.00000 -0.02904 -0.02899 0.67105 D74 2.78848 -0.00024 0.00000 -0.02774 -0.02774 2.76074 D75 -1.06990 0.00023 0.00000 0.01967 0.01965 -1.05025 D76 1.06800 -0.00001 0.00000 0.01637 0.01635 1.08435 D77 -3.10523 0.00011 0.00000 0.01711 0.01713 -3.08810 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.042525 0.001800 NO RMS Displacement 0.008055 0.001200 NO Predicted change in Energy=-5.312030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222474 1.444071 0.010497 2 1 0 -2.219638 1.461173 -0.385975 3 6 0 -0.410638 0.344536 -0.268654 4 1 0 -0.832196 -0.469844 -0.827581 5 6 0 -0.680043 2.599292 0.510828 6 1 0 -1.273431 3.492490 0.555003 7 1 0 0.124451 2.552400 1.217958 8 6 0 0.945212 0.387520 -0.089058 9 1 0 1.378818 0.973356 0.695457 10 1 0 1.562942 -0.412970 -0.450184 11 6 0 0.709864 3.192051 -1.010683 12 6 0 1.506516 2.149730 -1.426320 13 1 0 1.130759 3.895830 -0.318010 14 1 0 2.487021 2.049594 -1.013219 15 8 0 -0.249231 3.731554 -1.901383 16 8 0 1.458685 1.629598 -2.717095 17 6 0 0.326105 4.584765 -2.924839 18 1 0 -0.492459 4.894698 -3.556387 19 1 0 0.788099 5.458138 -2.478551 20 1 0 1.060652 4.042252 -3.500544 21 6 0 0.224402 1.124035 -3.277503 22 1 0 0.067985 0.101837 -2.968401 23 1 0 -0.612123 1.733218 -2.983731 24 1 0 0.357865 1.157519 -4.348629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073229 0.000000 3 C 1.394983 2.129113 0.000000 4 H 2.125502 2.418437 1.073930 0.000000 5 C 1.370802 2.114219 2.400852 3.351728 0.000000 6 H 2.120167 2.430432 3.366369 4.219754 1.073250 7 H 2.121453 3.042718 2.714958 3.772713 1.072121 8 C 2.413518 3.355170 1.368369 2.107053 2.809492 9 H 2.730835 3.788977 2.127693 3.048123 2.629955 10 H 3.379255 4.221901 2.121742 2.425355 3.876628 11 C 2.798602 3.459506 3.148726 3.977556 2.144341 12 C 3.163824 3.929460 2.876525 3.562335 2.955620 13 H 3.414197 4.142141 3.871696 4.813727 2.376339 14 H 3.895511 4.784592 3.443549 4.171239 3.557412 15 O 3.136090 3.366540 3.763475 4.375459 2.699329 16 O 3.829201 4.358044 3.337756 3.636764 3.991735 17 C 4.569273 4.762717 5.057435 5.593678 4.093684 18 H 5.016215 4.982344 5.614255 6.028277 4.674004 19 H 5.133274 5.422277 5.698205 6.363335 4.389172 20 H 4.928551 5.207957 5.126686 5.575538 4.604699 21 C 3.606496 3.801043 3.172392 3.107888 4.164835 22 H 3.512934 3.708091 2.752566 2.391706 4.347627 23 H 3.069451 3.066993 3.056252 3.090452 3.600922 24 H 4.645595 4.736914 4.230571 4.057381 5.174001 6 7 8 9 10 6 H 0.000000 7 H 1.810347 0.000000 8 C 3.870146 2.658691 0.000000 9 H 3.660627 2.083224 1.070831 0.000000 10 H 4.930318 3.693964 1.073679 1.807842 0.000000 11 C 2.544621 2.391381 2.961448 2.877677 3.746742 12 C 3.668345 3.010723 2.282261 2.429424 2.742892 13 H 2.589395 2.275227 3.520665 3.103145 4.332437 14 H 4.322300 3.288267 2.448211 2.303471 2.689824 15 O 2.672072 3.355642 3.986700 4.123321 4.750476 16 O 4.652037 4.256335 2.951777 3.475995 3.053168 17 C 3.982573 4.618869 5.103118 5.220826 5.712358 18 H 4.413574 5.353626 5.865486 6.079209 6.484174 19 H 4.161265 4.748466 5.607631 5.525989 6.259758 20 H 4.711438 5.035911 5.000863 5.208241 5.422729 21 C 4.747756 4.717986 3.350852 4.140023 3.485370 22 H 5.070533 4.851191 3.023535 3.987692 2.973439 23 H 4.006870 4.343707 3.551806 4.251783 3.969369 24 H 5.670876 5.743437 4.368275 5.149666 4.372244 11 12 13 14 15 11 C 0.000000 12 C 1.376170 0.000000 13 H 1.073430 2.102001 0.000000 14 H 2.112701 1.068677 2.394024 0.000000 15 O 1.415723 2.410498 2.106758 3.332402 0.000000 16 O 2.431838 1.392453 3.316467 2.033978 2.828530 17 C 2.398107 3.093271 2.813833 3.840696 1.451359 18 H 3.290166 4.008483 3.757613 4.841449 2.037425 19 H 2.701094 3.545262 2.688152 4.080651 2.095297 20 H 2.654298 2.843033 3.186671 3.491704 2.090369 21 C 3.106580 2.474418 4.154868 3.332130 2.986166 22 H 3.714040 2.939600 4.748520 3.669909 3.796577 23 H 2.787250 2.662263 3.849753 3.686151 2.301416 24 H 3.924934 3.292988 4.933720 4.056361 3.603226 16 17 18 19 20 16 O 0.000000 17 C 3.171578 0.000000 18 H 3.895158 1.079333 0.000000 19 H 3.894138 1.084155 1.766076 0.000000 20 H 2.567708 1.079497 1.772552 1.767339 0.000000 21 C 1.446757 3.480139 3.848320 4.443031 3.043855 22 H 2.081166 4.490564 4.861208 5.426646 4.098224 23 H 2.090473 3.002510 3.215154 4.011342 2.897743 24 H 2.023997 3.711361 3.913721 4.709312 3.087855 21 22 23 24 21 C 0.000000 22 H 1.079305 0.000000 23 H 1.075723 1.767536 0.000000 24 H 1.079928 1.761682 1.770665 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.688572 1.019521 0.909749 2 1 0 1.560446 1.206765 1.958722 3 6 0 2.173682 -0.224829 0.506963 4 1 0 2.450945 -0.932337 1.265833 5 6 0 1.106811 1.865771 0.001721 6 1 0 0.579833 2.735833 0.343994 7 1 0 1.494776 1.932156 -0.995535 8 6 0 2.057999 -0.657728 -0.785960 9 1 0 2.096188 0.032605 -1.603676 10 1 0 2.300860 -1.672524 -1.038932 11 6 0 -0.556916 0.731462 -0.735540 12 6 0 -0.202783 -0.552915 -1.080226 13 1 0 -0.663997 1.448591 -1.527065 14 1 0 -0.000830 -0.777901 -2.105247 15 8 0 -1.401621 0.943497 0.380608 16 8 0 -0.687712 -1.675503 -0.414222 17 6 0 -2.795275 0.633658 0.119505 18 1 0 -3.320664 0.794346 1.048540 19 1 0 -3.197180 1.293580 -0.640999 20 1 0 -2.901289 -0.392049 -0.199873 21 6 0 -0.511867 -1.836045 1.012807 22 1 0 0.459871 -2.256701 1.221784 23 1 0 -0.628412 -0.897359 1.525122 24 1 0 -1.277221 -2.532320 1.322128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7352858 1.1683988 0.9041762 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.1164908985 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083880913 A.U. after 12 cycles Convg = 0.2637D-08 -V/T = 2.0025 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 -0.000782691 -0.000006625 -0.000131050 2 1 0.000098773 0.000023058 -0.000176729 3 6 0.000026121 -0.000504850 0.000168809 4 1 -0.000016808 0.000149520 -0.000147833 5 6 -0.000238946 0.000525114 0.000417366 6 1 0.000146644 -0.000245759 0.000149141 7 1 0.000233288 0.000038881 0.000078425 8 6 0.000256849 0.000340923 -0.000177483 9 1 0.000014209 -0.000025238 0.000235743 10 1 0.000131760 -0.000299949 0.000043332 11 6 0.000103459 0.000462059 0.000217325 12 6 -0.000296945 0.000441998 -0.000538446 13 1 0.000162838 0.000226898 -0.000143483 14 1 0.000101892 -0.000083530 0.000170737 15 8 -0.000445255 -0.000623645 -0.000056912 16 8 0.000132026 -0.000064011 -0.000346983 17 6 0.000259706 -0.000062038 0.000491209 18 1 0.000064781 -0.000045697 -0.000045906 19 1 0.000031066 -0.000019952 -0.000046653 20 1 0.000090531 -0.000380778 -0.000093480 21 6 -0.000106739 0.000273033 0.000195076 22 1 0.000006326 -0.000075681 -0.000226724 23 1 0.000067265 -0.000115678 -0.000166309 24 1 -0.000040149 0.000071946 0.000130827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782691 RMS 0.000250330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001926822 RMS 0.000222534 Search for a saddle point. Step number 91 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04556 0.00117 0.00298 0.00437 0.00486 Eigenvalues --- 0.00637 0.01003 0.01374 0.01537 0.01704 Eigenvalues --- 0.01845 0.02055 0.02158 0.02461 0.02769 Eigenvalues --- 0.03158 0.03436 0.03716 0.04585 0.05074 Eigenvalues --- 0.06249 0.06740 0.07105 0.07829 0.08336 Eigenvalues --- 0.09052 0.09560 0.09804 0.10536 0.10703 Eigenvalues --- 0.11214 0.12234 0.12605 0.13113 0.14087 Eigenvalues --- 0.14608 0.14970 0.15481 0.16319 0.17605 Eigenvalues --- 0.21014 0.22139 0.27602 0.29865 0.30003 Eigenvalues --- 0.30355 0.30534 0.31051 0.32302 0.33409 Eigenvalues --- 0.34216 0.34922 0.37675 0.37828 0.39442 Eigenvalues --- 0.39781 0.39951 0.40279 0.40515 0.41074 Eigenvalues --- 0.42094 0.44062 0.46220 0.49005 0.68595 Eigenvalues --- 2.14694 Eigenvectors required to have negative eigenvalues: R8 R10 R14 R9 R18 1 -0.45943 -0.32985 -0.32069 -0.24158 -0.23444 D6 D10 D18 D57 D53 1 -0.22069 -0.16511 0.14911 -0.14417 0.13579 RFO step: Lambda0=6.091719894D-07 Lambda=-2.62968977D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01099532 RMS(Int)= 0.00005820 Iteration 2 RMS(Cart)= 0.00007530 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02811 -0.00003 0.00000 -0.00013 -0.00013 2.02797 R2 2.63614 0.00048 0.00000 0.00113 0.00114 2.63728 R3 2.59044 0.00052 0.00000 0.00163 0.00163 2.59207 R4 2.02943 -0.00003 0.00000 -0.00018 -0.00018 2.02926 R5 2.58584 0.00034 0.00000 0.00116 0.00116 2.58701 R6 2.02815 -0.00035 0.00000 -0.00135 -0.00133 2.02681 R7 2.02602 0.00018 0.00000 0.00068 0.00071 2.02672 R8 4.05222 0.00009 0.00000 0.00426 0.00424 4.05646 R9 4.49063 0.00002 0.00000 0.01011 0.01011 4.50074 R10 4.80864 0.00016 0.00000 0.00779 0.00780 4.81643 R11 4.51906 0.00003 0.00000 -0.00103 -0.00104 4.51801 R12 2.02358 0.00012 0.00000 0.00043 0.00044 2.02402 R13 2.02896 0.00022 0.00000 0.00095 0.00094 2.02990 R14 4.31285 -0.00009 0.00000 -0.01327 -0.01328 4.29957 R15 4.62645 -0.00001 0.00000 -0.01432 -0.01432 4.61212 R16 6.71194 0.00011 0.00000 0.02016 0.02013 6.73208 R17 4.59095 0.00011 0.00000 -0.00296 -0.00296 4.58799 R18 5.18331 0.00011 0.00000 -0.01643 -0.01641 5.16690 R19 2.60058 -0.00020 0.00000 0.00139 0.00138 2.60196 R20 2.02849 0.00014 0.00000 0.00026 0.00027 2.02875 R21 2.67533 -0.00059 0.00000 0.00060 0.00060 2.67593 R22 2.01951 0.00018 0.00000 0.00086 0.00087 2.02038 R23 2.63135 0.00026 0.00000 0.00057 0.00058 2.63193 R24 2.74267 -0.00034 0.00000 0.00069 0.00069 2.74336 R25 2.73397 -0.00007 0.00000 0.00074 0.00077 2.73474 R26 2.03964 -0.00004 0.00000 -0.00001 -0.00001 2.03964 R27 2.04876 -0.00002 0.00000 -0.00012 -0.00012 2.04863 R28 2.03995 0.00030 0.00000 0.00019 0.00019 2.04014 R29 2.03959 0.00001 0.00000 -0.00001 -0.00001 2.03958 R30 2.03282 -0.00020 0.00000 -0.00156 -0.00152 2.03130 R31 2.04077 -0.00013 0.00000 -0.00036 -0.00036 2.04041 A1 2.07072 -0.00002 0.00000 -0.00009 -0.00010 2.07062 A2 2.08181 0.00007 0.00000 0.00029 0.00028 2.08210 A3 2.10250 -0.00007 0.00000 -0.00005 -0.00003 2.10246 A4 2.06396 -0.00011 0.00000 -0.00051 -0.00052 2.06344 A5 2.12424 0.00010 0.00000 0.00009 0.00010 2.12434 A6 2.07268 0.00000 0.00000 0.00024 0.00024 2.07292 A7 2.09162 0.00006 0.00000 0.00049 0.00048 2.09210 A8 2.09532 0.00008 0.00000 -0.00074 -0.00073 2.09459 A9 1.80335 -0.00022 0.00000 -0.00041 -0.00043 1.80292 A10 2.25754 -0.00016 0.00000 -0.00247 -0.00251 2.25504 A11 2.00879 -0.00008 0.00000 0.00042 0.00042 2.00922 A12 1.55239 0.00003 0.00000 0.00581 0.00582 1.55821 A13 1.24730 -0.00003 0.00000 -0.00434 -0.00434 1.24296 A14 2.11129 0.00000 0.00000 0.00003 0.00002 2.11131 A15 2.09730 0.00003 0.00000 -0.00018 -0.00019 2.09711 A16 1.76302 -0.00007 0.00000 -0.00006 -0.00008 1.76294 A17 2.20905 -0.00003 0.00000 0.00207 0.00205 2.21109 A18 1.01277 -0.00006 0.00000 -0.00019 -0.00012 1.01265 A19 2.00571 -0.00004 0.00000 -0.00044 -0.00042 2.00528 A20 1.21337 0.00005 0.00000 0.00581 0.00583 1.21919 A21 2.17407 0.00004 0.00000 -0.00473 -0.00475 2.16933 A22 1.58766 0.00001 0.00000 -0.00573 -0.00571 1.58194 A23 1.83446 0.00007 0.00000 0.00586 0.00582 1.84028 A24 0.84699 -0.00003 0.00000 -0.00495 -0.00498 0.84202 A25 1.27790 0.00002 0.00000 -0.00287 -0.00289 1.27500 A26 1.96076 0.00032 0.00000 -0.00056 -0.00058 1.96018 A27 1.68368 0.00012 0.00000 -0.00002 -0.00001 1.68366 A28 0.74861 -0.00007 0.00000 -0.00074 -0.00074 0.74787 A29 2.38394 0.00022 0.00000 -0.00253 -0.00257 2.38137 A30 1.40114 -0.00012 0.00000 0.00626 0.00627 1.40741 A31 1.38381 0.00040 0.00000 -0.00174 -0.00173 1.38208 A32 1.79322 0.00030 0.00000 0.00294 0.00294 1.79616 A33 1.23447 -0.00003 0.00000 0.00065 0.00066 1.23513 A34 2.12049 0.00026 0.00000 -0.00118 -0.00119 2.11929 A35 2.05386 0.00018 0.00000 0.00042 0.00042 2.05428 A36 2.08379 -0.00076 0.00000 -0.00005 -0.00005 2.08374 A37 2.00619 0.00044 0.00000 -0.00196 -0.00197 2.00422 A38 1.83950 -0.00002 0.00000 0.00111 0.00111 1.84060 A39 1.81964 0.00011 0.00000 -0.00040 -0.00039 1.81925 A40 0.70418 0.00003 0.00000 0.00207 0.00207 0.70626 A41 1.64341 -0.00002 0.00000 -0.00251 -0.00251 1.64090 A42 1.22946 -0.00001 0.00000 0.00071 0.00072 1.23018 A43 2.24838 0.00014 0.00000 0.00107 0.00106 2.24944 A44 2.22948 0.00002 0.00000 0.00298 0.00296 2.23244 A45 1.32432 -0.00002 0.00000 -0.00414 -0.00415 1.32018 A46 1.55240 0.00011 0.00000 -0.00032 -0.00031 1.55209 A47 2.07756 0.00000 0.00000 -0.00140 -0.00139 2.07617 A48 2.14481 -0.00011 0.00000 0.00219 0.00216 2.14697 A49 1.93354 0.00007 0.00000 -0.00084 -0.00083 1.93271 A50 1.98136 -0.00193 0.00000 -0.00391 -0.00391 1.97745 A51 2.11637 -0.00006 0.00000 -0.00044 -0.00049 2.11588 A52 1.85541 0.00011 0.00000 0.00038 0.00038 1.85579 A53 1.93074 0.00018 0.00000 0.00021 0.00021 1.93094 A54 1.92877 -0.00044 0.00000 -0.00075 -0.00075 1.92801 A55 1.90998 0.00005 0.00000 0.00018 0.00018 1.91017 A56 1.92657 -0.00001 0.00000 -0.00046 -0.00046 1.92611 A57 1.91179 0.00012 0.00000 0.00043 0.00043 1.91222 A58 1.92161 0.00006 0.00000 0.00055 0.00054 1.92215 A59 1.93881 0.00005 0.00000 0.00006 0.00007 1.93887 A60 1.84204 -0.00002 0.00000 -0.00034 -0.00033 1.84170 A61 1.92349 0.00006 0.00000 0.00174 0.00175 1.92524 A62 1.90851 -0.00008 0.00000 -0.00154 -0.00154 1.90697 A63 1.92774 -0.00008 0.00000 -0.00061 -0.00062 1.92712 A64 1.23136 0.00011 0.00000 -0.00152 -0.00150 1.22986 D1 -0.05598 -0.00004 0.00000 -0.00013 -0.00013 -0.05611 D2 2.85736 -0.00013 0.00000 -0.00099 -0.00100 2.85636 D3 -2.94309 0.00005 0.00000 -0.00084 -0.00083 -2.94392 D4 -0.02975 -0.00004 0.00000 -0.00171 -0.00170 -0.03145 D5 0.06250 0.00002 0.00000 -0.00075 -0.00076 0.06174 D6 2.74582 0.00014 0.00000 -0.00023 -0.00023 2.74559 D7 -1.83665 -0.00005 0.00000 -0.00410 -0.00411 -1.84076 D8 -1.96712 0.00007 0.00000 -0.00841 -0.00840 -1.97552 D9 2.94801 -0.00008 0.00000 -0.00009 -0.00011 2.94790 D10 -0.65186 0.00004 0.00000 0.00044 0.00042 -0.65144 D11 1.04886 -0.00016 0.00000 -0.00344 -0.00346 1.04540 D12 0.91839 -0.00004 0.00000 -0.00775 -0.00774 0.91064 D13 0.57379 0.00007 0.00000 0.00354 0.00355 0.57733 D14 -2.97776 0.00001 0.00000 0.00177 0.00177 -2.97599 D15 -1.00362 0.00002 0.00000 -0.00194 -0.00192 -1.00554 D16 -0.93409 0.00003 0.00000 -0.00556 -0.00556 -0.93965 D17 -1.41442 0.00005 0.00000 0.00948 0.00948 -1.40494 D18 -2.79716 -0.00003 0.00000 0.00257 0.00258 -2.79458 D19 -0.06553 -0.00009 0.00000 0.00080 0.00081 -0.06472 D20 1.90862 -0.00008 0.00000 -0.00290 -0.00289 1.90573 D21 1.97814 -0.00008 0.00000 -0.00652 -0.00653 1.97161 D22 1.49782 -0.00005 0.00000 0.00852 0.00851 1.50633 D23 -0.83050 0.00004 0.00000 0.01035 0.01035 -0.82016 D24 1.35978 -0.00063 0.00000 0.01003 0.01003 1.36981 D25 0.93642 0.00000 0.00000 0.00912 0.00911 0.94553 D26 -1.34339 0.00008 0.00000 0.00613 0.00614 -1.33724 D27 1.40555 -0.00003 0.00000 -0.00201 -0.00201 1.40355 D28 -0.87426 0.00004 0.00000 -0.00500 -0.00497 -0.87923 D29 -2.31287 -0.00002 0.00000 0.02020 0.02020 -2.29268 D30 2.08795 0.00003 0.00000 0.01822 0.01817 2.10612 D31 -0.28082 -0.00003 0.00000 0.01670 0.01671 -0.26411 D32 1.37925 -0.00004 0.00000 0.00681 0.00680 1.38606 D33 1.22676 -0.00004 0.00000 0.00779 0.00778 1.23454 D34 -0.07039 -0.00003 0.00000 -0.01059 -0.01059 -0.08098 D35 -0.48710 -0.00005 0.00000 -0.00951 -0.00950 -0.49660 D36 -0.05961 -0.00004 0.00000 -0.01422 -0.01425 -0.07385 D37 -1.70726 -0.00003 0.00000 -0.00909 -0.00910 -1.71635 D38 2.00365 0.00003 0.00000 -0.00867 -0.00869 1.99496 D39 -0.16181 -0.00003 0.00000 -0.01543 -0.01542 -0.17722 D40 -0.57852 -0.00005 0.00000 -0.01435 -0.01432 -0.59284 D41 -0.15102 -0.00004 0.00000 -0.01907 -0.01907 -0.17010 D42 -1.79867 -0.00002 0.00000 -0.01394 -0.01392 -1.81259 D43 1.91223 0.00004 0.00000 -0.01352 -0.01351 1.89872 D44 0.38547 0.00005 0.00000 -0.00870 -0.00872 0.37676 D45 -0.03124 0.00003 0.00000 -0.00763 -0.00762 -0.03887 D46 0.39625 0.00004 0.00000 -0.01234 -0.01237 0.38388 D47 -1.25140 0.00005 0.00000 -0.00721 -0.00722 -1.25861 D48 2.45951 0.00012 0.00000 -0.00679 -0.00681 2.45270 D49 1.68968 0.00017 0.00000 -0.00651 -0.00651 1.68317 D50 1.27296 0.00016 0.00000 -0.00543 -0.00542 1.26754 D51 1.70046 0.00017 0.00000 -0.01015 -0.01017 1.69029 D52 0.05281 0.00018 0.00000 -0.00501 -0.00501 0.04779 D53 -2.51948 0.00024 0.00000 -0.00459 -0.00461 -2.52408 D54 -2.02159 0.00006 0.00000 -0.01009 -0.01009 -2.03168 D55 -2.43830 0.00004 0.00000 -0.00902 -0.00900 -2.44730 D56 -2.01081 0.00005 0.00000 -0.01373 -0.01375 -2.02456 D57 2.62473 0.00007 0.00000 -0.00860 -0.00859 2.61613 D58 0.05245 0.00013 0.00000 -0.00818 -0.00819 0.04426 D59 2.85868 0.00020 0.00000 0.01392 0.01392 2.87260 D60 2.54967 0.00009 0.00000 0.01733 0.01735 2.56702 D61 2.68855 0.00047 0.00000 0.00969 0.00969 2.69824 D62 -1.32668 0.00034 0.00000 0.01318 0.01317 -1.31351 D63 1.26010 0.00017 0.00000 0.01041 0.01041 1.27051 D64 1.09367 0.00001 0.00000 0.01915 0.01916 1.11283 D65 1.26412 0.00000 0.00000 0.01663 0.01662 1.28074 D66 1.38065 0.00005 0.00000 0.02168 0.02170 1.40235 D67 -0.98981 0.00000 0.00000 0.01655 0.01658 -0.97323 D68 2.68013 0.00007 0.00000 0.01720 0.01722 2.69735 D69 3.10075 -0.00009 0.00000 0.00796 0.00796 3.10872 D70 -1.11041 0.00012 0.00000 0.00852 0.00852 -1.10189 D71 1.00992 0.00010 0.00000 0.00870 0.00870 1.01861 D72 -1.46464 -0.00019 0.00000 -0.01266 -0.01264 -1.47728 D73 0.67105 -0.00003 0.00000 -0.01003 -0.01000 0.66104 D74 2.76074 -0.00011 0.00000 -0.01093 -0.01091 2.74983 D75 -1.05025 0.00004 0.00000 0.00950 0.00952 -1.04073 D76 1.08435 0.00019 0.00000 0.01144 0.01146 1.09581 D77 -3.08810 0.00008 0.00000 0.01026 0.01028 -3.07782 Item Value Threshold Converged? Maximum Force 0.001927 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.053305 0.001800 NO RMS Displacement 0.010992 0.001200 NO Predicted change in Energy=-1.302794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222281 1.435187 0.009086 2 1 0 -2.218666 1.444012 -0.389420 3 6 0 -0.401315 0.340808 -0.266610 4 1 0 -0.816122 -0.477412 -0.824800 5 6 0 -0.689266 2.595758 0.509526 6 1 0 -1.288472 3.484339 0.551059 7 1 0 0.114277 2.554930 1.218678 8 6 0 0.954565 0.394546 -0.085444 9 1 0 1.382714 0.983064 0.700377 10 1 0 1.579080 -0.401753 -0.445644 11 6 0 0.706553 3.192724 -1.008089 12 6 0 1.502720 2.149740 -1.425407 13 1 0 1.127972 3.895907 -0.314912 14 1 0 2.485318 2.052442 -1.015420 15 8 0 -0.249920 3.736630 -1.899432 16 8 0 1.452151 1.625249 -2.714642 17 6 0 0.336224 4.577241 -2.927687 18 1 0 -0.479178 4.900586 -3.556589 19 1 0 0.816307 5.442929 -2.485696 20 1 0 1.057738 4.019399 -3.505407 21 6 0 0.212215 1.134847 -3.277087 22 1 0 0.046231 0.112031 -2.975125 23 1 0 -0.617339 1.750714 -2.980449 24 1 0 0.345636 1.172926 -4.347872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073157 0.000000 3 C 1.395586 2.129532 0.000000 4 H 2.125646 2.418380 1.073837 0.000000 5 C 1.371667 2.115109 2.402103 3.352744 0.000000 6 H 2.120646 2.431603 3.367108 4.220377 1.072543 7 H 2.122104 3.043475 2.715557 3.773135 1.072495 8 C 2.414649 3.356066 1.368984 2.107674 2.810961 9 H 2.732820 3.790788 2.128454 3.048612 2.632548 10 H 3.380644 4.222900 2.122596 2.426205 3.878507 11 C 2.800711 3.463763 3.148109 3.977692 2.146588 12 C 3.161327 3.926835 2.870608 3.555233 2.957651 13 H 3.418158 4.149376 3.870371 4.813045 2.381688 14 H 3.895756 4.784301 3.438467 4.163653 3.563515 15 O 3.143973 3.378194 3.771026 4.385610 2.701424 16 O 3.821964 4.349069 3.328361 3.624603 3.990340 17 C 4.574502 4.773614 5.056941 5.594600 4.097846 18 H 5.027448 5.000469 5.623309 6.041446 4.678639 19 H 5.142156 5.440291 5.695488 6.361905 4.398237 20 H 4.922225 5.203539 5.113773 5.560424 4.604179 21 C 3.598182 3.787266 3.173308 3.109753 4.157567 22 H 3.502196 3.686436 2.754758 2.390605 4.341964 23 H 3.066403 3.061331 3.065848 3.106587 3.591545 24 H 4.637912 4.724244 4.231673 4.060213 5.166216 6 7 8 9 10 6 H 0.000000 7 H 1.810310 0.000000 8 C 3.870810 2.659714 0.000000 9 H 3.662501 2.085266 1.071065 0.000000 10 H 4.931327 3.695618 1.074177 1.808215 0.000000 11 C 2.548747 2.390830 2.956786 2.873787 3.741379 12 C 3.671284 3.013825 2.275232 2.427858 2.734206 13 H 2.599710 2.275455 3.513154 3.095216 4.323248 14 H 4.329628 3.296290 2.440631 2.302882 2.677496 15 O 2.673415 3.354350 3.988843 4.123910 4.752363 16 O 4.651025 4.257373 2.945319 3.475569 3.045193 17 C 3.991960 4.618587 5.094667 5.213070 5.700492 18 H 4.419671 5.353268 5.865907 6.077449 6.482994 19 H 4.181872 4.749292 5.591645 5.510197 6.237302 20 H 4.716557 5.035054 4.984612 5.197457 5.401901 21 C 4.735702 4.715732 3.359422 4.148894 3.499504 22 H 5.058445 4.853903 3.042226 4.006769 3.001978 23 H 3.990918 4.337591 3.562461 4.258871 3.985299 24 H 5.657956 5.740204 4.375496 5.157170 4.385018 11 12 13 14 15 11 C 0.000000 12 C 1.376899 0.000000 13 H 1.073571 2.103030 0.000000 14 H 2.112890 1.069138 2.394048 0.000000 15 O 1.416039 2.411362 2.105862 3.331591 0.000000 16 O 2.434176 1.392758 3.319590 2.034031 2.831880 17 C 2.395597 3.083880 2.813836 3.827529 1.451723 18 H 3.289013 4.004624 3.755101 4.832981 2.038020 19 H 2.694214 3.527105 2.683787 4.054962 2.095710 20 H 2.653925 2.831967 3.193657 3.479503 2.090235 21 C 3.102834 2.474697 4.151691 3.335283 2.980063 22 H 3.714287 2.945376 4.750222 3.681682 3.792433 23 H 2.778900 2.659328 3.840970 3.684950 2.290733 24 H 3.919693 3.291475 4.928634 4.056726 3.594736 16 17 18 19 20 16 O 0.000000 17 C 3.163058 0.000000 18 H 3.894450 1.079329 0.000000 19 H 3.877034 1.084090 1.766134 0.000000 20 H 2.552024 1.079597 1.772349 1.767636 0.000000 21 C 1.447163 3.462302 3.838872 4.421628 3.014578 22 H 2.081896 4.474868 4.852259 5.408422 4.070857 23 H 2.090259 2.983508 3.205108 3.991562 2.868518 24 H 2.023959 3.688682 3.898961 4.682110 3.052744 21 22 23 24 21 C 0.000000 22 H 1.079298 0.000000 23 H 1.074916 1.767947 0.000000 24 H 1.079737 1.760562 1.769465 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.695278 1.007190 0.913362 2 1 0 1.571312 1.187145 1.964035 3 6 0 2.174603 -0.236532 0.499763 4 1 0 2.451621 -0.950114 1.252882 5 6 0 1.114138 1.863052 0.012670 6 1 0 0.591650 2.732093 0.362133 7 1 0 1.500195 1.934597 -0.985371 8 6 0 2.052074 -0.660344 -0.796187 9 1 0 2.092524 0.035197 -1.609678 10 1 0 2.288990 -1.675154 -1.056737 11 6 0 -0.553339 0.736282 -0.734156 12 6 0 -0.202948 -0.550130 -1.077989 13 1 0 -0.657188 1.453798 -1.525951 14 1 0 -0.005258 -0.776039 -2.104118 15 8 0 -1.402365 0.951423 0.378514 16 8 0 -0.686797 -1.672560 -0.410294 17 6 0 -2.792418 0.629551 0.110840 18 1 0 -3.326487 0.800379 1.033086 19 1 0 -3.192060 1.275556 -0.662604 20 1 0 -2.889233 -0.401650 -0.193761 21 6 0 -0.523967 -1.823099 1.019778 22 1 0 0.443560 -2.247241 1.240865 23 1 0 -0.642359 -0.881096 1.523819 24 1 0 -1.294502 -2.514203 1.327159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7397658 1.1674092 0.9056207 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.2574052442 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083889773 A.U. after 11 cycles Convg = 0.5599D-08 -V/T = 2.0025 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 0.000086151 -0.000313736 0.000022493 2 1 0.000031955 0.000020347 -0.000161141 3 6 -0.000530834 0.000214250 0.000365252 4 1 0.000021270 0.000087382 -0.000198469 5 6 0.000645654 -0.000348673 -0.000088746 6 1 -0.000102419 0.000202292 0.000109201 7 1 -0.000073402 0.000040130 0.000005358 8 6 0.000329758 0.000469607 -0.000378618 9 1 -0.000104529 -0.000109266 0.000214394 10 1 -0.000140001 -0.000075940 0.000192671 11 6 -0.000458542 0.000208020 0.000385989 12 6 0.000153066 -0.000081053 0.000015360 13 1 0.000278131 0.000018339 -0.000217594 14 1 -0.000132009 -0.000018712 -0.000130084 15 8 -0.000135557 -0.000384247 -0.000185058 16 8 -0.000011006 0.000300952 -0.000008291 17 6 -0.000009325 -0.000022040 0.000171239 18 1 0.000012841 -0.000012885 -0.000024160 19 1 0.000021109 -0.000019462 -0.000024675 20 1 0.000090447 -0.000199525 0.000053753 21 6 0.000370651 -0.000092647 -0.000140539 22 1 0.000010697 0.000003345 0.000004609 23 1 -0.000348146 0.000015979 0.000089021 24 1 -0.000005960 0.000097542 -0.000071964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645654 RMS 0.000208819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000831528 RMS 0.000128893 Search for a saddle point. Step number 92 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 54 55 60 61 62 63 68 70 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 89 90 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04563 0.00121 0.00240 0.00377 0.00518 Eigenvalues --- 0.00645 0.00940 0.01346 0.01543 0.01704 Eigenvalues --- 0.01834 0.02055 0.02148 0.02449 0.02763 Eigenvalues --- 0.03126 0.03453 0.03717 0.04561 0.05061 Eigenvalues --- 0.06227 0.06742 0.07099 0.07826 0.08336 Eigenvalues --- 0.09052 0.09562 0.09817 0.10533 0.10704 Eigenvalues --- 0.11215 0.12234 0.12609 0.13092 0.14089 Eigenvalues --- 0.14604 0.14968 0.15488 0.16311 0.17609 Eigenvalues --- 0.20991 0.22136 0.27577 0.29864 0.30013 Eigenvalues --- 0.30391 0.30520 0.31066 0.32324 0.33403 Eigenvalues --- 0.34227 0.34912 0.37678 0.37828 0.39441 Eigenvalues --- 0.39782 0.39951 0.40272 0.40514 0.41073 Eigenvalues --- 0.42033 0.44074 0.46210 0.49001 0.67900 Eigenvalues --- 2.12901 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.45174 -0.33306 -0.31703 -0.24965 -0.23085 D6 D10 D18 D57 R15 1 -0.21848 -0.16343 0.15042 -0.14938 -0.13930 RFO step: Lambda0=1.878302877D-06 Lambda=-1.79797302D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00835494 RMS(Int)= 0.00003673 Iteration 2 RMS(Cart)= 0.00003428 RMS(Int)= 0.00001364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02797 0.00003 0.00000 0.00003 0.00003 2.02801 R2 2.63728 -0.00049 0.00000 -0.00103 -0.00101 2.63627 R3 2.59207 0.00003 0.00000 -0.00082 -0.00080 2.59127 R4 2.02926 0.00003 0.00000 0.00004 0.00004 2.02930 R5 2.58701 0.00018 0.00000 -0.00016 -0.00015 2.58686 R6 2.02681 0.00023 0.00000 0.00070 0.00071 2.02752 R7 2.02672 -0.00006 0.00000 -0.00029 -0.00028 2.02644 R8 4.05646 -0.00017 0.00000 0.00228 0.00227 4.05873 R9 4.50074 -0.00002 0.00000 -0.00391 -0.00392 4.49682 R10 4.81643 0.00000 0.00000 0.00433 0.00433 4.82076 R11 4.51801 -0.00002 0.00000 0.00170 0.00169 4.51970 R12 2.02402 0.00005 0.00000 -0.00024 -0.00024 2.02378 R13 2.02990 -0.00003 0.00000 -0.00044 -0.00044 2.02946 R14 4.29957 -0.00013 0.00000 0.00051 0.00052 4.30008 R15 4.61212 -0.00005 0.00000 0.00595 0.00594 4.61807 R16 6.73208 0.00008 0.00000 -0.04132 -0.04134 6.69074 R17 4.58799 0.00009 0.00000 -0.00166 -0.00167 4.58632 R18 5.16690 -0.00003 0.00000 -0.00127 -0.00124 5.16566 R19 2.60196 -0.00034 0.00000 -0.00034 -0.00036 2.60160 R20 2.02875 0.00001 0.00000 -0.00011 -0.00010 2.02866 R21 2.67593 -0.00023 0.00000 -0.00092 -0.00092 2.67501 R22 2.02038 -0.00012 0.00000 -0.00049 -0.00048 2.01990 R23 2.63193 -0.00005 0.00000 0.00103 0.00103 2.63296 R24 2.74336 -0.00023 0.00000 0.00019 0.00019 2.74355 R25 2.73474 -0.00005 0.00000 -0.00050 -0.00049 2.73425 R26 2.03964 0.00000 0.00000 -0.00003 -0.00003 2.03961 R27 2.04863 -0.00002 0.00000 0.00004 0.00004 2.04867 R28 2.04014 0.00013 0.00000 -0.00029 -0.00029 2.03985 R29 2.03958 0.00000 0.00000 0.00006 0.00006 2.03964 R30 2.03130 0.00025 0.00000 0.00070 0.00072 2.03202 R31 2.04041 0.00007 0.00000 0.00014 0.00014 2.04055 A1 2.07062 -0.00005 0.00000 -0.00002 -0.00002 2.07059 A2 2.08210 0.00001 0.00000 -0.00010 -0.00010 2.08200 A3 2.10246 0.00002 0.00000 -0.00001 -0.00001 2.10246 A4 2.06344 0.00001 0.00000 0.00008 0.00008 2.06352 A5 2.12434 -0.00002 0.00000 0.00012 0.00011 2.12445 A6 2.07292 -0.00001 0.00000 -0.00031 -0.00030 2.07262 A7 2.09210 0.00000 0.00000 -0.00009 -0.00008 2.09202 A8 2.09459 0.00009 0.00000 0.00018 0.00019 2.09478 A9 1.80292 -0.00005 0.00000 -0.00083 -0.00084 1.80208 A10 2.25504 -0.00005 0.00000 0.00068 0.00065 2.25569 A11 2.00922 -0.00011 0.00000 -0.00015 -0.00016 2.00906 A12 1.55821 0.00003 0.00000 -0.00280 -0.00280 1.55541 A13 1.24296 0.00004 0.00000 0.00261 0.00262 1.24558 A14 2.11131 -0.00004 0.00000 -0.00047 -0.00047 2.11084 A15 2.09711 0.00000 0.00000 -0.00032 -0.00032 2.09679 A16 1.76294 -0.00001 0.00000 0.00168 0.00167 1.76461 A17 2.21109 -0.00003 0.00000 0.00043 0.00039 2.21148 A18 1.01265 -0.00003 0.00000 -0.00027 -0.00022 1.01243 A19 2.00528 -0.00003 0.00000 0.00087 0.00087 2.00615 A20 1.21919 0.00012 0.00000 -0.00397 -0.00396 1.21523 A21 2.16933 0.00005 0.00000 0.00846 0.00847 2.17780 A22 1.58194 0.00005 0.00000 0.00311 0.00313 1.58507 A23 1.84028 0.00010 0.00000 -0.00840 -0.00844 1.83185 A24 0.84202 0.00000 0.00000 0.00649 0.00649 0.84851 A25 1.27500 -0.00002 0.00000 0.00578 0.00579 1.28079 A26 1.96018 0.00009 0.00000 -0.00169 -0.00172 1.95846 A27 1.68366 0.00013 0.00000 0.00218 0.00219 1.68585 A28 0.74787 0.00001 0.00000 -0.00051 -0.00051 0.74736 A29 2.38137 0.00014 0.00000 -0.00103 -0.00109 2.38028 A30 1.40741 0.00006 0.00000 -0.00632 -0.00632 1.40109 A31 1.38208 0.00021 0.00000 0.00502 0.00503 1.38711 A32 1.79616 0.00012 0.00000 -0.00588 -0.00588 1.79027 A33 1.23513 0.00003 0.00000 0.00010 0.00011 1.23524 A34 2.11929 0.00017 0.00000 0.00345 0.00344 2.12273 A35 2.05428 -0.00009 0.00000 -0.00035 -0.00035 2.05393 A36 2.08374 -0.00043 0.00000 0.00122 0.00122 2.08496 A37 2.00422 0.00042 0.00000 0.00057 0.00057 2.00479 A38 1.84060 -0.00007 0.00000 0.00184 0.00182 1.84242 A39 1.81925 0.00012 0.00000 -0.00320 -0.00318 1.81607 A40 0.70626 0.00000 0.00000 0.00029 0.00029 0.70655 A41 1.64090 -0.00007 0.00000 0.00533 0.00532 1.64622 A42 1.23018 0.00007 0.00000 -0.00056 -0.00055 1.22963 A43 2.24944 0.00013 0.00000 -0.00431 -0.00430 2.24514 A44 2.23244 -0.00008 0.00000 0.00187 0.00182 2.23426 A45 1.32018 0.00004 0.00000 0.00614 0.00614 1.32632 A46 1.55209 0.00014 0.00000 -0.00541 -0.00538 1.54671 A47 2.07617 0.00003 0.00000 -0.00050 -0.00049 2.07569 A48 2.14697 -0.00007 0.00000 -0.00091 -0.00092 2.14605 A49 1.93271 0.00000 0.00000 0.00075 0.00075 1.93347 A50 1.97745 -0.00083 0.00000 0.00167 0.00167 1.97913 A51 2.11588 0.00009 0.00000 -0.00078 -0.00080 2.11508 A52 1.85579 0.00008 0.00000 -0.00032 -0.00032 1.85547 A53 1.93094 0.00008 0.00000 -0.00026 -0.00026 1.93069 A54 1.92801 -0.00030 0.00000 0.00037 0.00037 1.92838 A55 1.91017 0.00003 0.00000 -0.00008 -0.00008 1.91009 A56 1.92611 0.00007 0.00000 0.00061 0.00061 1.92672 A57 1.91222 0.00004 0.00000 -0.00032 -0.00032 1.91190 A58 1.92215 -0.00003 0.00000 -0.00033 -0.00036 1.92179 A59 1.93887 -0.00006 0.00000 0.00003 0.00007 1.93894 A60 1.84170 0.00005 0.00000 0.00076 0.00076 1.84247 A61 1.92524 0.00001 0.00000 -0.00107 -0.00108 1.92416 A62 1.90697 0.00005 0.00000 0.00068 0.00068 1.90766 A63 1.92712 -0.00002 0.00000 0.00003 0.00001 1.92714 A64 1.22986 0.00009 0.00000 0.00752 0.00752 1.23738 D1 -0.05611 -0.00001 0.00000 0.00236 0.00236 -0.05375 D2 2.85636 -0.00008 0.00000 0.00174 0.00174 2.85810 D3 -2.94392 0.00004 0.00000 0.00293 0.00293 -2.94099 D4 -0.03145 -0.00003 0.00000 0.00232 0.00232 -0.02914 D5 0.06174 0.00006 0.00000 0.00234 0.00233 0.06407 D6 2.74559 -0.00002 0.00000 0.00217 0.00217 2.74776 D7 -1.84076 0.00008 0.00000 0.00158 0.00157 -1.83919 D8 -1.97552 0.00007 0.00000 0.00639 0.00640 -1.96912 D9 2.94790 0.00000 0.00000 0.00177 0.00176 2.94966 D10 -0.65144 -0.00008 0.00000 0.00160 0.00160 -0.64984 D11 1.04540 0.00002 0.00000 0.00101 0.00100 1.04640 D12 0.91064 0.00001 0.00000 0.00583 0.00583 0.91647 D13 0.57733 0.00009 0.00000 0.00016 0.00016 0.57750 D14 -2.97599 -0.00009 0.00000 0.00059 0.00060 -2.97539 D15 -1.00554 -0.00001 0.00000 0.00052 0.00053 -1.00501 D16 -0.93965 -0.00003 0.00000 0.00569 0.00569 -0.93396 D17 -1.40494 0.00002 0.00000 -0.01041 -0.01043 -1.41538 D18 -2.79458 0.00002 0.00000 -0.00041 -0.00040 -2.79499 D19 -0.06472 -0.00015 0.00000 0.00002 0.00003 -0.06470 D20 1.90573 -0.00008 0.00000 -0.00005 -0.00004 1.90569 D21 1.97161 -0.00010 0.00000 0.00512 0.00512 1.97674 D22 1.50633 -0.00005 0.00000 -0.01098 -0.01100 1.49532 D23 -0.82016 -0.00003 0.00000 -0.01097 -0.01096 -0.83112 D24 1.36981 -0.00042 0.00000 -0.00901 -0.00900 1.36081 D25 0.94553 -0.00001 0.00000 -0.01010 -0.01011 0.93543 D26 -1.33724 0.00004 0.00000 -0.00820 -0.00820 -1.34544 D27 1.40355 -0.00006 0.00000 -0.00027 -0.00028 1.40327 D28 -0.87923 0.00000 0.00000 0.00162 0.00163 -0.87760 D29 -2.29268 -0.00008 0.00000 -0.01893 -0.01892 -2.31160 D30 2.10612 0.00000 0.00000 -0.01450 -0.01452 2.09160 D31 -0.26411 -0.00013 0.00000 -0.01460 -0.01455 -0.27866 D32 1.38606 -0.00012 0.00000 -0.00715 -0.00714 1.37892 D33 1.23454 -0.00011 0.00000 -0.00675 -0.00675 1.22779 D34 -0.08098 0.00002 0.00000 0.01184 0.01184 -0.06914 D35 -0.49660 0.00002 0.00000 0.00979 0.00979 -0.48681 D36 -0.07385 0.00001 0.00000 0.01674 0.01675 -0.05711 D37 -1.71635 -0.00002 0.00000 0.00737 0.00737 -1.70898 D38 1.99496 0.00007 0.00000 0.00849 0.00848 2.00344 D39 -0.17722 0.00000 0.00000 0.01860 0.01859 -0.15863 D40 -0.59284 0.00000 0.00000 0.01655 0.01655 -0.57629 D41 -0.17010 0.00000 0.00000 0.02350 0.02350 -0.14659 D42 -1.81259 -0.00003 0.00000 0.01413 0.01413 -1.79846 D43 1.89872 0.00005 0.00000 0.01525 0.01524 1.91396 D44 0.37676 0.00003 0.00000 0.00936 0.00934 0.38610 D45 -0.03887 0.00003 0.00000 0.00731 0.00730 -0.03157 D46 0.38388 0.00002 0.00000 0.01425 0.01425 0.39813 D47 -1.25861 -0.00001 0.00000 0.00489 0.00488 -1.25373 D48 2.45270 0.00008 0.00000 0.00600 0.00599 2.45869 D49 1.68317 0.00011 0.00000 0.00660 0.00659 1.68976 D50 1.26754 0.00011 0.00000 0.00455 0.00455 1.27209 D51 1.69029 0.00011 0.00000 0.01150 0.01150 1.70179 D52 0.04779 0.00008 0.00000 0.00213 0.00213 0.04993 D53 -2.52408 0.00016 0.00000 0.00325 0.00324 -2.52084 D54 -2.03168 0.00006 0.00000 0.00944 0.00944 -2.02224 D55 -2.44730 0.00006 0.00000 0.00739 0.00740 -2.43990 D56 -2.02456 0.00006 0.00000 0.01434 0.01435 -2.01021 D57 2.61613 0.00002 0.00000 0.00497 0.00498 2.62111 D58 0.04426 0.00011 0.00000 0.00609 0.00609 0.05035 D59 2.87260 0.00015 0.00000 0.00373 0.00373 2.87634 D60 2.56702 0.00000 0.00000 0.00144 0.00146 2.56848 D61 2.69824 0.00029 0.00000 0.00797 0.00797 2.70621 D62 -1.31351 0.00016 0.00000 0.00376 0.00374 -1.30976 D63 1.27051 -0.00004 0.00000 0.00622 0.00622 1.27673 D64 1.11283 -0.00006 0.00000 -0.01064 -0.01064 1.10219 D65 1.28074 -0.00008 0.00000 -0.00707 -0.00708 1.27366 D66 1.40235 -0.00005 0.00000 -0.01271 -0.01271 1.38964 D67 -0.97323 -0.00002 0.00000 -0.00970 -0.00968 -0.98291 D68 2.69735 0.00005 0.00000 -0.00835 -0.00834 2.68901 D69 3.10872 -0.00008 0.00000 -0.00129 -0.00129 3.10742 D70 -1.10189 0.00005 0.00000 -0.00172 -0.00172 -1.10361 D71 1.01861 -0.00005 0.00000 -0.00204 -0.00204 1.01657 D72 -1.47728 -0.00001 0.00000 -0.00397 -0.00396 -1.48124 D73 0.66104 -0.00006 0.00000 -0.00554 -0.00553 0.65552 D74 2.74983 -0.00008 0.00000 -0.00503 -0.00501 2.74482 D75 -1.04073 0.00010 0.00000 -0.00249 -0.00246 -1.04319 D76 1.09581 0.00004 0.00000 -0.00364 -0.00361 1.09220 D77 -3.07782 0.00009 0.00000 -0.00346 -0.00345 -3.08127 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.041769 0.001800 NO RMS Displacement 0.008349 0.001200 NO Predicted change in Energy=-8.100299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223964 1.441103 0.012597 2 1 0 -2.221711 1.455899 -0.382353 3 6 0 -0.408628 0.345350 -0.271526 4 1 0 -0.827918 -0.467414 -0.834363 5 6 0 -0.684662 2.596827 0.516339 6 1 0 -1.281044 3.487340 0.566026 7 1 0 0.122396 2.549725 1.220874 8 6 0 0.947790 0.391994 -0.093030 9 1 0 1.379725 0.973694 0.695617 10 1 0 1.567642 -0.404520 -0.460051 11 6 0 0.706238 3.195759 -1.006706 12 6 0 1.504340 2.153544 -1.421607 13 1 0 1.125688 3.899608 -0.313092 14 1 0 2.485118 2.056892 -1.007788 15 8 0 -0.251466 3.736712 -1.897751 16 8 0 1.458847 1.631316 -2.712536 17 6 0 0.330871 4.573238 -2.931629 18 1 0 -0.486876 4.892568 -3.559509 19 1 0 0.810799 5.441652 -2.494795 20 1 0 1.051889 4.014126 -3.508453 21 6 0 0.223156 1.131609 -3.275468 22 1 0 0.068335 0.105517 -2.978627 23 1 0 -0.612591 1.736711 -2.972734 24 1 0 0.353169 1.177593 -4.346438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073175 0.000000 3 C 1.395053 2.129055 0.000000 4 H 2.125236 2.417872 1.073860 0.000000 5 C 1.371241 2.114683 2.401265 3.351789 0.000000 6 H 2.120525 2.431260 3.366705 4.219774 1.072918 7 H 2.121713 3.043293 2.714501 3.772297 1.072348 8 C 2.414187 3.355792 1.368906 2.107438 2.810252 9 H 2.732066 3.790103 2.128001 3.048166 2.632183 10 H 3.379761 4.222131 2.122142 2.425442 3.877408 11 C 2.800621 3.462631 3.147737 3.975195 2.147787 12 C 3.163568 3.930677 2.872577 3.557205 2.957003 13 H 3.416312 4.145069 3.871512 4.812399 2.379614 14 H 3.895853 4.786084 3.441689 4.168741 3.558370 15 O 3.140860 3.373486 3.764392 4.374674 2.704594 16 O 3.828839 4.359706 3.331622 3.627878 3.994056 17 C 4.571241 4.767838 5.049559 5.581173 4.101950 18 H 5.021539 4.991459 5.611965 6.022636 4.682103 19 H 5.141174 5.435509 5.692295 6.352912 4.404130 20 H 4.919121 5.199373 5.105950 5.546948 4.606875 21 C 3.605734 3.801665 3.168757 3.101714 4.165189 22 H 3.521540 3.715976 2.759240 2.393614 4.357570 23 H 3.061594 3.062384 3.045326 3.078500 3.594249 24 H 4.643056 4.735127 4.228222 4.054095 5.170872 6 7 8 9 10 6 H 0.000000 7 H 1.810412 0.000000 8 C 3.870816 2.657710 0.000000 9 H 3.662635 2.083421 1.070937 0.000000 10 H 4.930965 3.693482 1.073944 1.808413 0.000000 11 C 2.551038 2.391723 2.958757 2.879072 3.742039 12 C 3.672610 3.008227 2.275505 2.426976 2.733549 13 H 2.595221 2.276363 3.519010 3.105318 4.329254 14 H 4.325164 3.285159 2.443777 2.301478 2.683343 15 O 2.681868 3.357756 3.985269 4.125604 4.746150 16 O 4.658412 4.254561 2.942603 3.471921 3.038117 17 C 4.001379 4.623996 5.091270 5.216677 5.693538 18 H 4.430058 5.358375 5.859173 6.078476 6.472004 19 H 4.190915 4.758501 5.593414 5.519515 6.236243 20 H 4.724559 5.037356 4.979537 5.198644 5.392883 21 C 4.750701 4.715750 3.346645 4.139095 3.477630 22 H 5.081546 4.859309 3.030211 3.996691 2.975110 23 H 4.004292 4.334460 3.540585 4.243620 3.956243 24 H 5.669028 5.738550 4.366029 5.149534 4.368298 11 12 13 14 15 11 C 0.000000 12 C 1.376707 0.000000 13 H 1.073519 2.102599 0.000000 14 H 2.112210 1.068883 2.392959 0.000000 15 O 1.415552 2.411636 2.105762 3.332074 0.000000 16 O 2.433877 1.393302 3.318656 2.034825 2.832267 17 C 2.396597 3.084171 2.818200 3.830658 1.451825 18 H 3.289299 4.004725 3.758399 4.835813 2.037857 19 H 2.696178 3.527660 2.690146 4.058464 2.095636 20 H 2.654795 2.832208 3.198264 3.483997 2.090467 21 C 3.105055 2.474386 4.153560 3.333915 2.984951 22 H 3.720886 2.946327 4.755860 3.678710 3.802124 23 H 2.780898 2.657281 3.843623 3.682299 2.299131 24 H 3.918094 3.291248 4.926869 4.057703 3.593152 16 17 18 19 20 16 O 0.000000 17 C 3.158360 0.000000 18 H 3.890883 1.079313 0.000000 19 H 3.871181 1.084112 1.766089 0.000000 20 H 2.544972 1.079444 1.772587 1.767331 0.000000 21 C 1.446904 3.460439 3.837921 4.419417 3.008319 22 H 2.081440 4.475675 4.854024 5.409223 4.065135 23 H 2.090375 2.989598 3.212405 3.997631 2.871255 24 H 2.024357 3.678667 3.889213 4.671211 3.039137 21 22 23 24 21 C 0.000000 22 H 1.079329 0.000000 23 H 1.075300 1.767623 0.000000 24 H 1.079812 1.761075 1.769849 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.698134 1.009114 0.909955 2 1 0 1.573900 1.197794 1.959083 3 6 0 2.169336 -0.240459 0.506581 4 1 0 2.438315 -0.951093 1.265412 5 6 0 1.123739 1.861589 0.002398 6 1 0 0.607981 2.737911 0.344751 7 1 0 1.510070 1.921893 -0.996122 8 6 0 2.047639 -0.672441 -0.786665 9 1 0 2.095878 0.017324 -1.604470 10 1 0 2.277387 -1.690752 -1.038883 11 6 0 -0.552231 0.739035 -0.735156 12 6 0 -0.205413 -0.547821 -1.080176 13 1 0 -0.654325 1.457221 -1.526503 14 1 0 -0.006858 -0.772358 -2.106173 15 8 0 -1.397159 0.957285 0.379408 16 8 0 -0.695836 -1.669372 -0.414669 17 6 0 -2.788717 0.634847 0.119803 18 1 0 -3.317555 0.807705 1.044663 19 1 0 -3.192361 1.279662 -0.652586 20 1 0 -2.887447 -0.396589 -0.182834 21 6 0 -0.526617 -1.826558 1.013683 22 1 0 0.436915 -2.263471 1.227377 23 1 0 -0.628787 -0.884246 1.521499 24 1 0 -1.304382 -2.508150 1.324338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7375708 1.1693081 0.9054519 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.2821945551 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083899220 A.U. after 11 cycles Convg = 0.3984D-08 -V/T = 2.0025 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 -0.000317355 -0.000019473 -0.000102610 2 1 0.000041248 0.000030774 -0.000145813 3 6 -0.000094016 -0.000283924 0.000183625 4 1 -0.000018943 0.000084075 -0.000137723 5 6 0.000296441 0.000075056 0.000129595 6 1 0.000065264 0.000008679 0.000060504 7 1 0.000013404 0.000087762 0.000040470 8 6 0.000159761 0.000490871 -0.000290110 9 1 -0.000009570 -0.000126687 0.000268986 10 1 0.000024689 -0.000168987 0.000198247 11 6 -0.000123548 0.000304843 0.000488747 12 6 -0.000279129 -0.000018408 -0.000361078 13 1 0.000243533 0.000094121 -0.000212211 14 1 0.000052317 -0.000107266 -0.000053824 15 8 -0.000282831 -0.000675246 -0.000266362 16 8 0.000091960 0.000365386 -0.000026775 17 6 0.000085455 0.000101218 0.000382823 18 1 0.000030192 -0.000038560 -0.000044891 19 1 0.000002997 -0.000008037 -0.000032836 20 1 0.000081488 -0.000272486 0.000024434 21 6 0.000088537 0.000059038 0.000050924 22 1 0.000019948 -0.000051020 -0.000075544 23 1 -0.000162487 -0.000001182 -0.000082806 24 1 -0.000009357 0.000069451 0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675246 RMS 0.000192502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001205297 RMS 0.000151586 Search for a saddle point. Step number 93 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 55 60 61 62 63 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04584 0.00098 0.00262 0.00393 0.00494 Eigenvalues --- 0.00617 0.01022 0.01341 0.01554 0.01706 Eigenvalues --- 0.01829 0.02047 0.02149 0.02448 0.02757 Eigenvalues --- 0.03120 0.03443 0.03714 0.04559 0.05063 Eigenvalues --- 0.06208 0.06752 0.07099 0.07841 0.08337 Eigenvalues --- 0.09047 0.09559 0.09799 0.10523 0.10702 Eigenvalues --- 0.11216 0.12232 0.12595 0.13090 0.14081 Eigenvalues --- 0.14604 0.14976 0.15502 0.16319 0.17614 Eigenvalues --- 0.20989 0.22136 0.27616 0.29896 0.30019 Eigenvalues --- 0.30385 0.30616 0.31067 0.32303 0.33408 Eigenvalues --- 0.34245 0.34909 0.37679 0.37827 0.39441 Eigenvalues --- 0.39782 0.39951 0.40270 0.40515 0.41074 Eigenvalues --- 0.42025 0.44070 0.46214 0.49014 0.67749 Eigenvalues --- 2.12319 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.44354 -0.34398 -0.30248 -0.26416 -0.22542 D6 D10 D18 D57 R15 1 -0.21506 -0.16064 0.15343 -0.14961 -0.14482 RFO step: Lambda0=6.583178322D-07 Lambda=-6.81974079D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00437693 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02801 0.00002 0.00000 0.00000 0.00000 2.02800 R2 2.63627 0.00009 0.00000 0.00050 0.00050 2.63677 R3 2.59127 0.00022 0.00000 -0.00018 -0.00018 2.59109 R4 2.02930 0.00002 0.00000 0.00003 0.00003 2.02933 R5 2.58686 0.00017 0.00000 -0.00034 -0.00033 2.58652 R6 2.02752 -0.00005 0.00000 -0.00017 -0.00017 2.02735 R7 2.02644 0.00002 0.00000 -0.00013 -0.00012 2.02632 R8 4.05873 -0.00012 0.00000 0.00105 0.00104 4.05977 R9 4.49682 -0.00005 0.00000 -0.00074 -0.00074 4.49608 R10 4.82076 0.00001 0.00000 0.00150 0.00150 4.82227 R11 4.51970 -0.00001 0.00000 0.00124 0.00124 4.52094 R12 2.02378 0.00009 0.00000 0.00013 0.00013 2.02391 R13 2.02946 0.00006 0.00000 0.00002 0.00002 2.02948 R14 4.30008 -0.00012 0.00000 0.00136 0.00136 4.30144 R15 4.61807 -0.00003 0.00000 0.00326 0.00326 4.62133 R16 6.69074 0.00013 0.00000 -0.01958 -0.01959 6.67115 R17 4.58632 0.00012 0.00000 0.00245 0.00245 4.58877 R18 5.16566 0.00005 0.00000 0.00064 0.00065 5.16631 R19 2.60160 -0.00030 0.00000 -0.00016 -0.00016 2.60143 R20 2.02866 0.00008 0.00000 0.00009 0.00009 2.02875 R21 2.67501 -0.00033 0.00000 -0.00013 -0.00013 2.67488 R22 2.01990 0.00007 0.00000 0.00021 0.00021 2.02011 R23 2.63296 -0.00010 0.00000 -0.00010 -0.00010 2.63286 R24 2.74355 -0.00028 0.00000 0.00001 0.00001 2.74356 R25 2.73425 -0.00003 0.00000 -0.00016 -0.00016 2.73409 R26 2.03961 -0.00001 0.00000 -0.00001 -0.00001 2.03960 R27 2.04867 -0.00002 0.00000 -0.00002 -0.00002 2.04866 R28 2.03985 0.00018 0.00000 0.00007 0.00007 2.03992 R29 2.03964 0.00002 0.00000 0.00018 0.00018 2.03982 R30 2.03202 0.00001 0.00000 -0.00029 -0.00029 2.03173 R31 2.04055 0.00000 0.00000 0.00001 0.00001 2.04056 A1 2.07059 -0.00003 0.00000 -0.00027 -0.00027 2.07033 A2 2.08200 0.00002 0.00000 0.00014 0.00014 2.08214 A3 2.10246 0.00000 0.00000 -0.00006 -0.00006 2.10240 A4 2.06352 -0.00004 0.00000 -0.00065 -0.00065 2.06287 A5 2.12445 0.00001 0.00000 0.00010 0.00010 2.12455 A6 2.07262 0.00002 0.00000 0.00043 0.00043 2.07305 A7 2.09202 0.00003 0.00000 0.00047 0.00047 2.09249 A8 2.09478 0.00010 0.00000 0.00036 0.00036 2.09514 A9 1.80208 -0.00016 0.00000 -0.00152 -0.00153 1.80055 A10 2.25569 -0.00013 0.00000 -0.00064 -0.00065 2.25504 A11 2.00906 -0.00012 0.00000 -0.00040 -0.00040 2.00866 A12 1.55541 0.00003 0.00000 -0.00231 -0.00231 1.55310 A13 1.24558 0.00002 0.00000 0.00218 0.00218 1.24776 A14 2.11084 0.00002 0.00000 -0.00006 -0.00005 2.11079 A15 2.09679 0.00002 0.00000 0.00011 0.00011 2.09690 A16 1.76461 -0.00006 0.00000 0.00007 0.00007 1.76467 A17 2.21148 -0.00003 0.00000 -0.00050 -0.00051 2.21097 A18 1.01243 -0.00006 0.00000 -0.00035 -0.00034 1.01209 A19 2.00615 -0.00008 0.00000 -0.00018 -0.00018 2.00597 A20 1.21523 0.00011 0.00000 -0.00096 -0.00096 1.21427 A21 2.17780 0.00005 0.00000 0.00468 0.00469 2.18248 A22 1.58507 0.00001 0.00000 0.00149 0.00150 1.58657 A23 1.83185 0.00013 0.00000 -0.00381 -0.00382 1.82803 A24 0.84851 -0.00002 0.00000 0.00254 0.00254 0.85105 A25 1.28079 -0.00001 0.00000 0.00227 0.00227 1.28306 A26 1.95846 0.00022 0.00000 -0.00023 -0.00024 1.95822 A27 1.68585 0.00010 0.00000 0.00051 0.00051 1.68636 A28 0.74736 -0.00003 0.00000 -0.00039 -0.00039 0.74697 A29 2.38028 0.00020 0.00000 0.00010 0.00009 2.38037 A30 1.40109 -0.00002 0.00000 -0.00327 -0.00327 1.39782 A31 1.38711 0.00027 0.00000 0.00251 0.00252 1.38963 A32 1.79027 0.00023 0.00000 -0.00265 -0.00265 1.78762 A33 1.23524 0.00000 0.00000 0.00128 0.00129 1.23653 A34 2.12273 0.00018 0.00000 0.00134 0.00134 2.12407 A35 2.05393 0.00003 0.00000 0.00026 0.00026 2.05419 A36 2.08496 -0.00060 0.00000 0.00005 0.00005 2.08502 A37 2.00479 0.00045 0.00000 0.00003 0.00003 2.00482 A38 1.84242 -0.00003 0.00000 0.00046 0.00045 1.84288 A39 1.81607 0.00013 0.00000 -0.00262 -0.00262 1.81345 A40 0.70655 0.00000 0.00000 -0.00019 -0.00019 0.70636 A41 1.64622 -0.00003 0.00000 0.00245 0.00245 1.64867 A42 1.22963 0.00004 0.00000 -0.00061 -0.00061 1.22903 A43 2.24514 0.00015 0.00000 -0.00354 -0.00353 2.24161 A44 2.23426 -0.00003 0.00000 0.00039 0.00038 2.23464 A45 1.32632 -0.00002 0.00000 0.00257 0.00257 1.32889 A46 1.54671 0.00016 0.00000 -0.00377 -0.00376 1.54295 A47 2.07569 0.00008 0.00000 0.00004 0.00004 2.07573 A48 2.14605 -0.00012 0.00000 0.00078 0.00078 2.14683 A49 1.93347 -0.00001 0.00000 -0.00022 -0.00022 1.93325 A50 1.97913 -0.00121 0.00000 -0.00036 -0.00036 1.97876 A51 2.11508 0.00005 0.00000 0.00003 0.00003 2.11511 A52 1.85547 0.00009 0.00000 0.00012 0.00012 1.85559 A53 1.93069 0.00012 0.00000 0.00009 0.00009 1.93077 A54 1.92838 -0.00038 0.00000 -0.00006 -0.00006 1.92832 A55 1.91009 0.00004 0.00000 0.00005 0.00005 1.91013 A56 1.92672 0.00005 0.00000 -0.00013 -0.00013 1.92659 A57 1.91190 0.00008 0.00000 -0.00006 -0.00006 1.91184 A58 1.92179 -0.00001 0.00000 -0.00013 -0.00014 1.92165 A59 1.93894 -0.00001 0.00000 0.00004 0.00005 1.93899 A60 1.84247 0.00002 0.00000 0.00034 0.00034 1.84280 A61 1.92416 0.00006 0.00000 0.00019 0.00019 1.92435 A62 1.90766 -0.00001 0.00000 -0.00019 -0.00019 1.90747 A63 1.92714 -0.00005 0.00000 -0.00025 -0.00025 1.92688 A64 1.23738 0.00006 0.00000 0.00502 0.00502 1.24240 D1 -0.05375 -0.00004 0.00000 0.00083 0.00083 -0.05292 D2 2.85810 -0.00011 0.00000 0.00031 0.00031 2.85841 D3 -2.94099 0.00002 0.00000 0.00164 0.00164 -2.93936 D4 -0.02914 -0.00005 0.00000 0.00111 0.00111 -0.02803 D5 0.06407 0.00002 0.00000 0.00171 0.00171 0.06578 D6 2.74776 0.00003 0.00000 0.00267 0.00267 2.75042 D7 -1.83919 0.00001 0.00000 0.00208 0.00208 -1.83711 D8 -1.96912 0.00007 0.00000 0.00568 0.00568 -1.96344 D9 2.94966 -0.00004 0.00000 0.00085 0.00084 2.95050 D10 -0.64984 -0.00004 0.00000 0.00180 0.00180 -0.64804 D11 1.04640 -0.00005 0.00000 0.00122 0.00121 1.04761 D12 0.91647 0.00000 0.00000 0.00481 0.00481 0.92128 D13 0.57750 0.00011 0.00000 0.00042 0.00043 0.57793 D14 -2.97539 -0.00005 0.00000 0.00003 0.00004 -2.97536 D15 -1.00501 0.00002 0.00000 -0.00034 -0.00034 -1.00535 D16 -0.93396 -0.00004 0.00000 0.00206 0.00206 -0.93190 D17 -1.41538 0.00008 0.00000 -0.00526 -0.00527 -1.42064 D18 -2.79499 0.00003 0.00000 -0.00024 -0.00024 -2.79523 D19 -0.06470 -0.00013 0.00000 -0.00063 -0.00063 -0.06533 D20 1.90569 -0.00006 0.00000 -0.00101 -0.00100 1.90469 D21 1.97674 -0.00012 0.00000 0.00139 0.00139 1.97813 D22 1.49532 0.00000 0.00000 -0.00593 -0.00593 1.48939 D23 -0.83112 0.00001 0.00000 -0.00639 -0.00639 -0.83751 D24 1.36081 -0.00054 0.00000 -0.00614 -0.00613 1.35467 D25 0.93543 0.00002 0.00000 -0.00492 -0.00492 0.93051 D26 -1.34544 0.00010 0.00000 -0.00458 -0.00458 -1.35002 D27 1.40327 -0.00006 0.00000 -0.00044 -0.00045 1.40282 D28 -0.87760 0.00002 0.00000 -0.00010 -0.00010 -0.87770 D29 -2.31160 -0.00003 0.00000 -0.00888 -0.00888 -2.32047 D30 2.09160 0.00001 0.00000 -0.00659 -0.00660 2.08501 D31 -0.27866 -0.00008 0.00000 -0.00659 -0.00658 -0.28524 D32 1.37892 -0.00009 0.00000 -0.00334 -0.00333 1.37558 D33 1.22779 -0.00011 0.00000 -0.00312 -0.00312 1.22467 D34 -0.06914 -0.00001 0.00000 0.00640 0.00640 -0.06274 D35 -0.48681 -0.00002 0.00000 0.00556 0.00557 -0.48124 D36 -0.05711 -0.00003 0.00000 0.00879 0.00879 -0.04832 D37 -1.70898 -0.00005 0.00000 0.00489 0.00489 -1.70408 D38 2.00344 0.00006 0.00000 0.00375 0.00375 2.00719 D39 -0.15863 -0.00003 0.00000 0.01032 0.01032 -0.14831 D40 -0.57629 -0.00004 0.00000 0.00948 0.00949 -0.56681 D41 -0.14659 -0.00005 0.00000 0.01271 0.01271 -0.13388 D42 -1.79846 -0.00006 0.00000 0.00881 0.00881 -1.78965 D43 1.91396 0.00005 0.00000 0.00767 0.00767 1.92163 D44 0.38610 0.00004 0.00000 0.00503 0.00503 0.39113 D45 -0.03157 0.00002 0.00000 0.00420 0.00420 -0.02737 D46 0.39813 0.00002 0.00000 0.00742 0.00742 0.40555 D47 -1.25373 0.00000 0.00000 0.00352 0.00352 -1.25021 D48 2.45869 0.00011 0.00000 0.00238 0.00238 2.46106 D49 1.68976 0.00015 0.00000 0.00523 0.00523 1.69499 D50 1.27209 0.00014 0.00000 0.00439 0.00440 1.27649 D51 1.70179 0.00013 0.00000 0.00762 0.00762 1.70941 D52 0.04993 0.00012 0.00000 0.00372 0.00372 0.05365 D53 -2.52084 0.00022 0.00000 0.00258 0.00258 -2.51826 D54 -2.02224 0.00009 0.00000 0.00587 0.00587 -2.01637 D55 -2.43990 0.00008 0.00000 0.00503 0.00503 -2.43487 D56 -2.01021 0.00007 0.00000 0.00826 0.00826 -2.00195 D57 2.62111 0.00006 0.00000 0.00436 0.00436 2.62548 D58 0.05035 0.00017 0.00000 0.00322 0.00322 0.05356 D59 2.87634 0.00008 0.00000 -0.00341 -0.00341 2.87293 D60 2.56848 -0.00006 0.00000 -0.00504 -0.00503 2.56344 D61 2.70621 0.00028 0.00000 -0.00050 -0.00050 2.70571 D62 -1.30976 0.00014 0.00000 -0.00330 -0.00331 -1.31307 D63 1.27673 -0.00004 0.00000 -0.00261 -0.00261 1.27411 D64 1.10219 -0.00003 0.00000 -0.00132 -0.00132 1.10087 D65 1.27366 -0.00004 0.00000 0.00064 0.00063 1.27429 D66 1.38964 0.00000 0.00000 -0.00253 -0.00253 1.38711 D67 -0.98291 -0.00003 0.00000 -0.00013 -0.00013 -0.98304 D68 2.68901 0.00004 0.00000 -0.00124 -0.00123 2.68777 D69 3.10742 -0.00012 0.00000 0.00041 0.00041 3.10783 D70 -1.10361 0.00004 0.00000 0.00058 0.00058 -1.10303 D71 1.01657 -0.00003 0.00000 0.00052 0.00052 1.01709 D72 -1.48124 -0.00006 0.00000 -0.00778 -0.00778 -1.48902 D73 0.65552 0.00000 0.00000 -0.00760 -0.00760 0.64792 D74 2.74482 -0.00006 0.00000 -0.00768 -0.00767 2.73714 D75 -1.04319 0.00007 0.00000 0.00115 0.00116 -1.04203 D76 1.09220 0.00009 0.00000 0.00114 0.00115 1.09335 D77 -3.08127 0.00009 0.00000 0.00086 0.00087 -3.08041 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.019091 0.001800 NO RMS Displacement 0.004375 0.001200 NO Predicted change in Energy=-3.086251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224599 1.445245 0.014248 2 1 0 -2.222536 1.463365 -0.380080 3 6 0 -0.412101 0.347963 -0.273382 4 1 0 -0.834236 -0.461575 -0.838763 5 6 0 -0.681839 2.598482 0.519721 6 1 0 -1.275785 3.490304 0.573057 7 1 0 0.127112 2.548317 1.221770 8 6 0 0.944350 0.390436 -0.095456 9 1 0 1.378197 0.968489 0.694918 10 1 0 1.561972 -0.406647 -0.465018 11 6 0 0.706153 3.196214 -1.007223 12 6 0 1.505417 2.154285 -1.420314 13 1 0 1.124757 3.902236 -0.315231 14 1 0 2.485350 2.057774 -1.004179 15 8 0 -0.253202 3.733538 -1.898578 16 8 0 1.462913 1.630595 -2.710697 17 6 0 0.326882 4.571904 -2.932241 18 1 0 -0.491555 4.888785 -3.560455 19 1 0 0.804143 5.441720 -2.495296 20 1 0 1.049749 4.014948 -3.508902 21 6 0 0.228871 1.129150 -3.275473 22 1 0 0.078437 0.100740 -2.984097 23 1 0 -0.608930 1.729246 -2.969019 24 1 0 0.357622 1.181329 -4.346315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073173 0.000000 3 C 1.395318 2.129127 0.000000 4 H 2.125082 2.417263 1.073874 0.000000 5 C 1.371148 2.114682 2.401377 3.351515 0.000000 6 H 2.120649 2.431726 3.367005 4.219662 1.072829 7 H 2.121792 3.043664 2.714367 3.772192 1.072283 8 C 2.414332 3.355794 1.368730 2.107557 2.810410 9 H 2.732244 3.790224 2.127868 3.048298 2.632740 10 H 3.379968 4.222163 2.122057 2.425802 3.877525 11 C 2.799482 3.460245 3.146673 3.972480 2.148340 12 C 3.164441 3.931550 2.873174 3.557372 2.957217 13 H 3.415381 4.142060 3.872537 4.811921 2.379224 14 H 3.895652 4.786126 3.442781 4.170627 3.556082 15 O 3.136686 3.367165 3.758807 4.365751 2.705596 16 O 3.831762 4.363746 3.331865 3.627424 3.996544 17 C 4.567809 4.761940 5.045523 5.573755 4.102189 18 H 5.017352 4.984434 5.606267 6.012602 4.682898 19 H 5.136673 5.427912 5.688806 6.346438 4.402553 20 H 4.918192 5.196917 5.104152 5.542408 4.608098 21 C 3.610367 3.808463 3.167593 3.098089 4.170351 22 H 3.534922 3.732577 2.765814 2.398255 4.369609 23 H 3.059344 3.062192 3.035316 3.064057 3.596136 24 H 4.646244 4.740019 4.227973 4.052478 5.173694 6 7 8 9 10 6 H 0.000000 7 H 1.810052 0.000000 8 C 3.871058 2.656955 0.000000 9 H 3.663062 2.082941 1.071008 0.000000 10 H 4.931196 3.692680 1.073953 1.808376 0.000000 11 C 2.551834 2.392378 2.959805 2.882999 3.742595 12 C 3.673358 3.005926 2.276227 2.428271 2.733891 13 H 2.592555 2.278325 3.523292 3.113118 4.333597 14 H 4.322725 3.279751 2.445501 2.302012 2.686390 15 O 2.685855 3.359458 3.982676 4.127127 4.742477 16 O 4.662835 4.253337 2.940473 3.470413 3.033684 17 C 4.003188 4.625000 5.090510 5.219783 5.691977 18 H 4.433587 5.360058 5.856892 6.080534 6.468408 19 H 4.189143 4.758858 5.594136 5.524201 6.236965 20 H 4.727129 5.038007 4.979940 5.202008 5.392411 21 C 4.759225 4.716946 3.342172 4.136516 3.469076 22 H 5.096706 4.866449 3.029518 3.997189 2.967167 23 H 4.011524 4.333053 3.530220 4.236963 3.942699 24 H 5.674470 5.738062 4.363434 5.147902 4.363094 11 12 13 14 15 11 C 0.000000 12 C 1.376620 0.000000 13 H 1.073568 2.102723 0.000000 14 H 2.112248 1.068995 2.393303 0.000000 15 O 1.415483 2.411538 2.105758 3.332836 0.000000 16 O 2.434270 1.393250 3.318578 2.034714 2.833189 17 C 2.396260 3.085409 2.816701 3.833700 1.451831 18 H 3.289118 4.005695 3.757290 4.838505 2.037951 19 H 2.695600 3.529107 2.688027 4.062139 2.095695 20 H 2.654577 2.834060 3.196539 3.487852 2.090458 21 C 3.105722 2.474285 4.153992 3.333589 2.985142 22 H 3.726127 2.949362 4.761198 3.680121 3.805990 23 H 2.780302 2.655109 3.843195 3.680094 2.299907 24 H 3.915452 3.290221 4.923562 4.057739 3.588634 16 17 18 19 20 16 O 0.000000 17 C 3.160846 0.000000 18 H 3.893307 1.079308 0.000000 19 H 3.873635 1.084103 1.766108 0.000000 20 H 2.548132 1.079479 1.772531 1.767314 0.000000 21 C 1.446817 3.461209 3.838631 4.420167 3.009346 22 H 2.081341 4.478361 4.856177 5.412176 4.066926 23 H 2.090215 2.992958 3.216560 4.000456 2.875260 24 H 2.024538 3.673765 3.883801 4.666539 3.034748 21 22 23 24 21 C 0.000000 22 H 1.079424 0.000000 23 H 1.075147 1.767692 0.000000 24 H 1.079816 1.761037 1.769571 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.697318 1.011908 0.908517 2 1 0 1.571174 1.204459 1.956712 3 6 0 2.166185 -0.240625 0.510727 4 1 0 2.430511 -0.949051 1.273268 5 6 0 1.126608 1.862148 -0.003310 6 1 0 0.613043 2.741537 0.334162 7 1 0 1.513441 1.916611 -1.001902 8 6 0 2.046810 -0.676878 -0.781115 9 1 0 2.099579 0.009832 -1.601300 10 1 0 2.274354 -1.696720 -1.029148 11 6 0 -0.551960 0.739023 -0.735678 12 6 0 -0.205855 -0.547801 -1.081188 13 1 0 -0.655520 1.457371 -1.526754 14 1 0 -0.005782 -0.771730 -2.107140 15 8 0 -1.394179 0.957523 0.380798 16 8 0 -0.696866 -1.669981 -0.417286 17 6 0 -2.786921 0.638898 0.122803 18 1 0 -3.314083 0.811786 1.048608 19 1 0 -3.190118 1.285591 -0.648236 20 1 0 -2.888617 -0.391953 -0.180968 21 6 0 -0.528384 -1.828959 1.010867 22 1 0 0.431839 -2.273628 1.223938 23 1 0 -0.623029 -0.886214 1.519013 24 1 0 -1.311245 -2.504514 1.321923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7354061 1.1706864 0.9053987 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.2806578388 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083903710 A.U. after 10 cycles Convg = 0.8180D-08 -V/T = 2.0025 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 -0.000236230 0.000070484 -0.000070468 2 1 0.000038833 0.000049502 -0.000108192 3 6 -0.000125782 -0.000215440 0.000138108 4 1 0.000031911 0.000055358 -0.000116368 5 6 0.000156290 -0.000134334 0.000175516 6 1 -0.000014093 0.000052195 0.000006921 7 1 0.000055263 0.000067728 0.000047452 8 6 0.000130533 0.000326842 -0.000089803 9 1 -0.000020818 -0.000089196 0.000179381 10 1 0.000019446 -0.000152878 0.000173435 11 6 0.000189854 0.000289019 0.000371802 12 6 -0.000279530 0.000119821 -0.000292967 13 1 0.000201452 0.000034577 -0.000182635 14 1 -0.000038980 -0.000064099 -0.000045636 15 8 -0.000237790 -0.000656025 -0.000262811 16 8 0.000059455 0.000414831 -0.000114122 17 6 0.000070619 0.000055253 0.000337552 18 1 0.000020300 -0.000035014 -0.000036064 19 1 0.000000487 -0.000007089 -0.000024630 20 1 0.000089427 -0.000265844 0.000032189 21 6 0.000124676 -0.000011792 0.000011549 22 1 0.000013042 -0.000019258 -0.000040777 23 1 -0.000244188 0.000057374 -0.000080614 24 1 -0.000004180 0.000057988 -0.000008818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656025 RMS 0.000168844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001141021 RMS 0.000151322 Search for a saddle point. Step number 94 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 55 61 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04597 0.00091 0.00258 0.00409 0.00490 Eigenvalues --- 0.00604 0.01033 0.01334 0.01557 0.01706 Eigenvalues --- 0.01823 0.02043 0.02149 0.02449 0.02754 Eigenvalues --- 0.03107 0.03433 0.03708 0.04548 0.05060 Eigenvalues --- 0.06186 0.06755 0.07099 0.07849 0.08341 Eigenvalues --- 0.09039 0.09561 0.09783 0.10519 0.10700 Eigenvalues --- 0.11217 0.12231 0.12584 0.13088 0.14073 Eigenvalues --- 0.14601 0.14982 0.15517 0.16324 0.17615 Eigenvalues --- 0.20987 0.22135 0.27635 0.29914 0.30029 Eigenvalues --- 0.30382 0.30682 0.31072 0.32290 0.33409 Eigenvalues --- 0.34262 0.34904 0.37680 0.37827 0.39440 Eigenvalues --- 0.39781 0.39951 0.40267 0.40516 0.41072 Eigenvalues --- 0.42015 0.44065 0.46215 0.49009 0.67621 Eigenvalues --- 2.11543 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.44272 -0.34554 -0.30113 -0.26258 -0.22450 D6 D10 D18 D57 R15 1 -0.21406 -0.16087 0.15453 -0.14838 -0.14586 RFO step: Lambda0=1.351494457D-08 Lambda=-5.71849253D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00498312 RMS(Int)= 0.00001253 Iteration 2 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02800 0.00000 0.00000 -0.00001 -0.00001 2.02799 R2 2.63677 0.00005 0.00000 0.00002 0.00003 2.63680 R3 2.59109 0.00007 0.00000 -0.00028 -0.00028 2.59082 R4 2.02933 0.00001 0.00000 0.00003 0.00003 2.02936 R5 2.58652 0.00013 0.00000 -0.00010 -0.00009 2.58643 R6 2.02735 0.00000 0.00000 0.00021 0.00022 2.02757 R7 2.02632 0.00004 0.00000 -0.00009 -0.00009 2.02624 R8 4.05977 -0.00003 0.00000 -0.00104 -0.00105 4.05872 R9 4.49608 -0.00003 0.00000 -0.00328 -0.00328 4.49280 R10 4.82227 0.00006 0.00000 -0.00117 -0.00117 4.82110 R11 4.52094 0.00001 0.00000 0.00071 0.00071 4.52164 R12 2.02391 0.00005 0.00000 0.00000 0.00000 2.02391 R13 2.02948 0.00005 0.00000 0.00002 0.00002 2.02949 R14 4.30144 -0.00006 0.00000 0.00262 0.00262 4.30406 R15 4.62133 -0.00002 0.00000 0.00406 0.00406 4.62538 R16 6.67115 0.00018 0.00000 -0.01995 -0.01996 6.65119 R17 4.58877 0.00009 0.00000 0.00147 0.00147 4.59023 R18 5.16631 0.00006 0.00000 0.00271 0.00272 5.16902 R19 2.60143 -0.00052 0.00000 -0.00031 -0.00031 2.60112 R20 2.02875 0.00002 0.00000 -0.00012 -0.00012 2.02864 R21 2.67488 -0.00034 0.00000 -0.00018 -0.00018 2.67469 R22 2.02011 -0.00002 0.00000 -0.00019 -0.00019 2.01992 R23 2.63286 -0.00003 0.00000 0.00005 0.00005 2.63291 R24 2.74356 -0.00029 0.00000 0.00003 0.00003 2.74359 R25 2.73409 0.00000 0.00000 0.00005 0.00005 2.73414 R26 2.03960 0.00000 0.00000 0.00000 0.00000 2.03959 R27 2.04866 -0.00002 0.00000 -0.00001 -0.00001 2.04865 R28 2.03992 0.00018 0.00000 0.00010 0.00010 2.04002 R29 2.03982 0.00001 0.00000 0.00012 0.00012 2.03993 R30 2.03173 0.00008 0.00000 -0.00003 -0.00002 2.03172 R31 2.04056 0.00001 0.00000 -0.00001 -0.00001 2.04055 A1 2.07033 0.00000 0.00000 0.00005 0.00005 2.07038 A2 2.08214 -0.00001 0.00000 -0.00007 -0.00007 2.08207 A3 2.10240 0.00000 0.00000 -0.00005 -0.00005 2.10234 A4 2.06287 0.00002 0.00000 -0.00016 -0.00016 2.06272 A5 2.12455 0.00000 0.00000 0.00021 0.00021 2.12476 A6 2.07305 -0.00003 0.00000 -0.00015 -0.00015 2.07290 A7 2.09249 0.00000 0.00000 0.00020 0.00019 2.09268 A8 2.09514 0.00011 0.00000 0.00022 0.00023 2.09537 A9 1.80055 -0.00013 0.00000 -0.00112 -0.00112 1.79943 A10 2.25504 -0.00011 0.00000 0.00008 0.00006 2.25510 A11 2.00866 -0.00008 0.00000 -0.00022 -0.00022 2.00844 A12 1.55310 0.00002 0.00000 -0.00314 -0.00314 1.54996 A13 1.24776 0.00000 0.00000 0.00300 0.00301 1.25077 A14 2.11079 0.00002 0.00000 -0.00012 -0.00012 2.11067 A15 2.09690 0.00001 0.00000 -0.00003 -0.00003 2.09687 A16 1.76467 -0.00005 0.00000 0.00012 0.00011 1.76478 A17 2.21097 -0.00004 0.00000 -0.00073 -0.00075 2.21022 A18 1.01209 -0.00007 0.00000 -0.00019 -0.00017 1.01192 A19 2.00597 -0.00007 0.00000 0.00021 0.00022 2.00619 A20 1.21427 0.00008 0.00000 -0.00222 -0.00222 1.21205 A21 2.18248 0.00001 0.00000 0.00529 0.00529 2.18777 A22 1.58657 0.00002 0.00000 0.00252 0.00253 1.58910 A23 1.82803 0.00013 0.00000 -0.00505 -0.00506 1.82296 A24 0.85105 -0.00002 0.00000 0.00341 0.00341 0.85445 A25 1.28306 -0.00001 0.00000 0.00286 0.00286 1.28592 A26 1.95822 0.00021 0.00000 0.00001 0.00000 1.95822 A27 1.68636 0.00011 0.00000 0.00125 0.00125 1.68762 A28 0.74697 -0.00002 0.00000 0.00004 0.00004 0.74701 A29 2.38037 0.00020 0.00000 0.00073 0.00071 2.38107 A30 1.39782 -0.00003 0.00000 -0.00389 -0.00389 1.39393 A31 1.38963 0.00027 0.00000 0.00319 0.00320 1.39283 A32 1.78762 0.00023 0.00000 -0.00275 -0.00275 1.78487 A33 1.23653 -0.00002 0.00000 0.00122 0.00122 1.23775 A34 2.12407 0.00019 0.00000 0.00229 0.00228 2.12635 A35 2.05419 0.00005 0.00000 0.00040 0.00041 2.05460 A36 2.08502 -0.00063 0.00000 -0.00067 -0.00067 2.08435 A37 2.00482 0.00047 0.00000 0.00028 0.00028 2.00510 A38 1.84288 -0.00003 0.00000 0.00030 0.00029 1.84317 A39 1.81345 0.00014 0.00000 -0.00170 -0.00169 1.81176 A40 0.70636 -0.00001 0.00000 -0.00030 -0.00030 0.70605 A41 1.64867 -0.00002 0.00000 0.00269 0.00268 1.65135 A42 1.22903 0.00003 0.00000 -0.00106 -0.00105 1.22797 A43 2.24161 0.00016 0.00000 -0.00268 -0.00268 2.23893 A44 2.23464 -0.00003 0.00000 -0.00001 -0.00003 2.23461 A45 1.32889 -0.00001 0.00000 0.00297 0.00297 1.33186 A46 1.54295 0.00017 0.00000 -0.00288 -0.00288 1.54008 A47 2.07573 0.00005 0.00000 0.00009 0.00009 2.07582 A48 2.14683 -0.00014 0.00000 -0.00008 -0.00009 2.14674 A49 1.93325 0.00003 0.00000 0.00033 0.00033 1.93358 A50 1.97876 -0.00114 0.00000 -0.00064 -0.00064 1.97812 A51 2.11511 0.00002 0.00000 0.00026 0.00025 2.11536 A52 1.85559 0.00008 0.00000 0.00013 0.00013 1.85572 A53 1.93077 0.00010 0.00000 0.00013 0.00013 1.93090 A54 1.92832 -0.00037 0.00000 -0.00048 -0.00048 1.92785 A55 1.91013 0.00004 0.00000 0.00006 0.00006 1.91020 A56 1.92659 0.00006 0.00000 0.00013 0.00013 1.92672 A57 1.91184 0.00008 0.00000 0.00003 0.00003 1.91188 A58 1.92165 -0.00002 0.00000 -0.00019 -0.00020 1.92145 A59 1.93899 0.00001 0.00000 0.00028 0.00029 1.93928 A60 1.84280 0.00001 0.00000 0.00039 0.00039 1.84319 A61 1.92435 0.00003 0.00000 -0.00011 -0.00011 1.92424 A62 1.90747 0.00001 0.00000 0.00010 0.00010 1.90757 A63 1.92688 -0.00004 0.00000 -0.00045 -0.00046 1.92642 A64 1.24240 0.00007 0.00000 0.00420 0.00421 1.24661 D1 -0.05292 -0.00003 0.00000 0.00123 0.00122 -0.05170 D2 2.85841 -0.00011 0.00000 0.00074 0.00073 2.85914 D3 -2.93936 0.00004 0.00000 0.00156 0.00156 -2.93779 D4 -0.02803 -0.00004 0.00000 0.00107 0.00107 -0.02695 D5 0.06578 -0.00002 0.00000 0.00092 0.00092 0.06670 D6 2.75042 0.00004 0.00000 0.00136 0.00136 2.75178 D7 -1.83711 0.00000 0.00000 0.00185 0.00185 -1.83526 D8 -1.96344 0.00006 0.00000 0.00583 0.00583 -1.95761 D9 2.95050 -0.00009 0.00000 0.00060 0.00059 2.95110 D10 -0.64804 -0.00003 0.00000 0.00104 0.00103 -0.64700 D11 1.04761 -0.00007 0.00000 0.00153 0.00153 1.04914 D12 0.92128 -0.00001 0.00000 0.00551 0.00551 0.92679 D13 0.57793 0.00008 0.00000 -0.00001 -0.00001 0.57792 D14 -2.97536 -0.00002 0.00000 0.00022 0.00023 -2.97513 D15 -1.00535 0.00002 0.00000 0.00050 0.00051 -1.00484 D16 -0.93190 -0.00002 0.00000 0.00352 0.00352 -0.92838 D17 -1.42064 0.00011 0.00000 -0.00654 -0.00654 -1.42718 D18 -2.79523 0.00000 0.00000 -0.00050 -0.00050 -2.79573 D19 -0.06533 -0.00010 0.00000 -0.00027 -0.00027 -0.06559 D20 1.90469 -0.00006 0.00000 0.00001 0.00001 1.90470 D21 1.97813 -0.00010 0.00000 0.00303 0.00303 1.98116 D22 1.48939 0.00003 0.00000 -0.00703 -0.00703 1.48236 D23 -0.83751 0.00001 0.00000 -0.00722 -0.00722 -0.84473 D24 1.35467 -0.00057 0.00000 -0.00727 -0.00727 1.34741 D25 0.93051 0.00001 0.00000 -0.00616 -0.00616 0.92434 D26 -1.35002 0.00012 0.00000 -0.00525 -0.00525 -1.35527 D27 1.40282 -0.00010 0.00000 0.00040 0.00040 1.40323 D28 -0.87770 0.00000 0.00000 0.00132 0.00132 -0.87639 D29 -2.32047 -0.00001 0.00000 -0.01239 -0.01239 -2.33286 D30 2.08501 0.00000 0.00000 -0.00984 -0.00985 2.07516 D31 -0.28524 -0.00007 0.00000 -0.00955 -0.00954 -0.29478 D32 1.37558 -0.00011 0.00000 -0.00437 -0.00437 1.37121 D33 1.22467 -0.00010 0.00000 -0.00444 -0.00444 1.22023 D34 -0.06274 -0.00002 0.00000 0.00737 0.00737 -0.05537 D35 -0.48124 -0.00003 0.00000 0.00633 0.00634 -0.47491 D36 -0.04832 -0.00003 0.00000 0.01031 0.01031 -0.03801 D37 -1.70408 -0.00004 0.00000 0.00605 0.00605 -1.69803 D38 2.00719 0.00005 0.00000 0.00526 0.00526 2.01245 D39 -0.14831 -0.00005 0.00000 0.01144 0.01144 -0.13687 D40 -0.56681 -0.00006 0.00000 0.01039 0.01040 -0.55640 D41 -0.13388 -0.00007 0.00000 0.01437 0.01438 -0.11951 D42 -1.78965 -0.00007 0.00000 0.01011 0.01012 -1.77953 D43 1.92163 0.00002 0.00000 0.00932 0.00933 1.93095 D44 0.39113 0.00003 0.00000 0.00594 0.00594 0.39707 D45 -0.02737 0.00002 0.00000 0.00490 0.00490 -0.02247 D46 0.40555 0.00002 0.00000 0.00888 0.00887 0.41443 D47 -1.25021 0.00001 0.00000 0.00462 0.00462 -1.24559 D48 2.46106 0.00010 0.00000 0.00383 0.00383 2.46489 D49 1.69499 0.00013 0.00000 0.00603 0.00602 1.70101 D50 1.27649 0.00012 0.00000 0.00498 0.00499 1.28148 D51 1.70941 0.00011 0.00000 0.00896 0.00896 1.71837 D52 0.05365 0.00011 0.00000 0.00471 0.00471 0.05835 D53 -2.51826 0.00020 0.00000 0.00392 0.00391 -2.51435 D54 -2.01637 0.00009 0.00000 0.00616 0.00616 -2.01022 D55 -2.43487 0.00008 0.00000 0.00511 0.00512 -2.42975 D56 -2.00195 0.00008 0.00000 0.00909 0.00909 -1.99285 D57 2.62548 0.00007 0.00000 0.00483 0.00484 2.63031 D58 0.05356 0.00016 0.00000 0.00404 0.00404 0.05761 D59 2.87293 0.00009 0.00000 -0.00308 -0.00308 2.86985 D60 2.56344 -0.00006 0.00000 -0.00516 -0.00515 2.55829 D61 2.70571 0.00030 0.00000 0.00023 0.00024 2.70595 D62 -1.31307 0.00014 0.00000 -0.00248 -0.00248 -1.31556 D63 1.27411 -0.00002 0.00000 -0.00230 -0.00231 1.27181 D64 1.10087 -0.00005 0.00000 -0.00573 -0.00573 1.09514 D65 1.27429 -0.00007 0.00000 -0.00344 -0.00344 1.27085 D66 1.38711 -0.00002 0.00000 -0.00726 -0.00726 1.37985 D67 -0.98304 -0.00004 0.00000 -0.00459 -0.00458 -0.98761 D68 2.68777 0.00004 0.00000 -0.00526 -0.00526 2.68251 D69 3.10783 -0.00012 0.00000 0.00313 0.00313 3.11096 D70 -1.10303 0.00004 0.00000 0.00335 0.00335 -1.09967 D71 1.01709 -0.00004 0.00000 0.00316 0.00316 1.02025 D72 -1.48902 -0.00003 0.00000 -0.00327 -0.00327 -1.49229 D73 0.64792 -0.00001 0.00000 -0.00336 -0.00335 0.64456 D74 2.73714 -0.00004 0.00000 -0.00352 -0.00351 2.73363 D75 -1.04203 0.00006 0.00000 -0.00105 -0.00104 -1.04307 D76 1.09335 0.00006 0.00000 -0.00118 -0.00118 1.09217 D77 -3.08041 0.00007 0.00000 -0.00142 -0.00142 -3.08183 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.025888 0.001800 NO RMS Displacement 0.004981 0.001200 NO Predicted change in Energy=-2.857603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225247 1.449870 0.016265 2 1 0 -2.223753 1.471925 -0.376403 3 6 0 -0.416375 0.350965 -0.275435 4 1 0 -0.841557 -0.455332 -0.843192 5 6 0 -0.678290 2.600233 0.523367 6 1 0 -1.269640 3.493681 0.580498 7 1 0 0.132421 2.546367 1.223037 8 6 0 0.940348 0.388509 -0.098856 9 1 0 1.376797 0.962832 0.692804 10 1 0 1.554985 -0.409384 -0.471660 11 6 0 0.705286 3.197201 -1.007097 12 6 0 1.506163 2.156225 -1.418913 13 1 0 1.122626 3.905406 -0.316669 14 1 0 2.484884 2.059734 -1.000187 15 8 0 -0.255520 3.730369 -1.899233 16 8 0 1.466858 1.633273 -2.709726 17 6 0 0.322842 4.570173 -2.932713 18 1 0 -0.496331 4.886650 -3.560168 19 1 0 0.799655 5.440138 -2.495590 20 1 0 1.045844 4.014022 -3.510077 21 6 0 0.235736 1.126024 -3.275763 22 1 0 0.092136 0.095591 -2.987875 23 1 0 -0.605905 1.719458 -2.966900 24 1 0 0.363179 1.182914 -4.346518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073167 0.000000 3 C 1.395333 2.129168 0.000000 4 H 2.125013 2.417163 1.073892 0.000000 5 C 1.371002 2.114502 2.401226 3.351211 0.000000 6 H 2.120729 2.431767 3.367097 4.219580 1.072944 7 H 2.121761 3.043714 2.714108 3.772020 1.072238 8 C 2.414445 3.355943 1.368681 2.107436 2.810493 9 H 2.732315 3.790295 2.127754 3.048207 2.633092 10 H 3.380028 4.222233 2.122003 2.425605 3.877549 11 C 2.797748 3.457401 3.145554 3.969960 2.147783 12 C 3.165324 3.932857 2.874484 3.558577 2.956591 13 H 3.413650 4.138073 3.873535 4.811577 2.377486 14 H 3.894891 4.786009 3.444192 4.173177 3.552327 15 O 3.132120 3.360583 3.752727 4.356461 2.706461 16 O 3.835635 4.369329 3.334165 3.629738 3.998695 17 C 4.563917 4.755944 5.040762 5.565755 4.102123 18 H 5.013346 4.978021 5.600741 6.003158 4.683595 19 H 5.131460 5.420209 5.683968 6.338814 4.400396 20 H 4.916078 5.193499 5.100880 5.536216 4.608699 21 C 3.616185 3.817724 3.166691 3.094939 4.176376 22 H 3.548863 3.751989 2.771485 2.403115 4.381279 23 H 3.058682 3.064209 3.025340 3.048832 3.600412 24 H 4.650617 4.747373 4.227713 4.050744 5.177762 6 7 8 9 10 6 H 0.000000 7 H 1.809983 0.000000 8 C 3.871390 2.656406 0.000000 9 H 3.663529 2.082594 1.071009 0.000000 10 H 4.931477 3.692174 1.073962 1.808509 0.000000 11 C 2.551214 2.392751 2.961234 2.886692 3.743813 12 C 3.673080 3.003211 2.277612 2.429047 2.735329 13 H 2.587927 2.279954 3.528347 3.121278 4.339167 14 H 4.318706 3.273166 2.447648 2.301579 2.690836 15 O 2.689521 3.361686 3.979885 4.128241 4.738507 16 O 4.666382 4.252187 2.939948 3.469123 3.031362 17 C 4.004683 4.626263 5.089044 5.221886 5.689547 18 H 4.436607 5.362024 5.854741 6.082164 6.464886 19 H 4.187242 4.758918 5.593128 5.526772 6.235682 20 H 4.729168 5.038921 4.979147 5.204181 5.390522 21 C 4.768931 4.718818 3.336636 4.132574 3.458452 22 H 5.112214 4.872341 3.025177 3.993727 2.954025 23 H 4.021498 4.334107 3.519660 4.230488 3.927804 24 H 5.681657 5.738658 4.359683 5.144960 4.355495 11 12 13 14 15 11 C 0.000000 12 C 1.376454 0.000000 13 H 1.073507 2.102778 0.000000 14 H 2.112072 1.068895 2.393627 0.000000 15 O 1.415388 2.410842 2.105809 3.333034 0.000000 16 O 2.434093 1.393278 3.317802 2.034888 2.832190 17 C 2.395686 3.085285 2.815183 3.835542 1.451846 18 H 3.288813 4.006266 3.755549 4.840723 2.038058 19 H 2.693563 3.527389 2.684662 4.062433 2.095793 20 H 2.654823 2.834832 3.196177 3.491365 2.090174 21 C 3.107586 2.474508 4.155451 3.332975 2.986433 22 H 3.730873 2.950818 4.765704 3.678858 3.810199 23 H 2.782764 2.654781 3.845766 3.679229 2.303573 24 H 3.914858 3.290078 4.922235 4.058124 3.586296 16 17 18 19 20 16 O 0.000000 17 C 3.159728 0.000000 18 H 3.893819 1.079306 0.000000 19 H 3.870819 1.084097 1.766141 0.000000 20 H 2.546720 1.079530 1.772651 1.767371 0.000000 21 C 1.446844 3.462287 3.841759 4.420210 3.008606 22 H 2.081271 4.480865 4.860870 5.413604 4.066492 23 H 2.090434 2.998386 3.224140 4.005146 2.878948 24 H 2.024849 3.670694 3.882623 4.662660 3.029989 21 22 23 24 21 C 0.000000 22 H 1.079487 0.000000 23 H 1.075137 1.767666 0.000000 24 H 1.079812 1.761149 1.769279 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.697448 1.013862 0.906688 2 1 0 1.570068 1.211268 1.953823 3 6 0 2.163041 -0.241822 0.514981 4 1 0 2.422666 -0.948170 1.281082 5 6 0 1.130739 1.861763 -0.009583 6 1 0 0.619753 2.744612 0.323103 7 1 0 1.518407 1.910155 -1.008115 8 6 0 2.045434 -0.683015 -0.775293 9 1 0 2.102544 0.000206 -1.598097 10 1 0 2.270002 -1.704695 -1.018466 11 6 0 -0.551001 0.740311 -0.735579 12 6 0 -0.207264 -0.546637 -1.082329 13 1 0 -0.655742 1.459319 -1.525816 14 1 0 -0.005688 -0.769541 -2.108106 15 8 0 -1.390115 0.958457 0.383180 16 8 0 -0.701566 -1.668594 -0.420436 17 6 0 -2.784071 0.643928 0.126638 18 1 0 -3.309976 0.818915 1.052762 19 1 0 -3.186059 1.291187 -0.644547 20 1 0 -2.888686 -0.386905 -0.176385 21 6 0 -0.530462 -1.832746 1.006847 22 1 0 0.427001 -2.285346 1.215915 23 1 0 -0.616402 -0.890833 1.518055 24 1 0 -1.317634 -2.502929 1.318632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7334671 1.1722063 0.9053607 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.2986354703 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083907461 A.U. after 11 cycles Convg = 0.1979D-08 -V/T = 2.0025 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 -0.000321333 0.000075397 -0.000063314 2 1 0.000048213 0.000043896 -0.000109155 3 6 -0.000016344 -0.000278798 0.000056125 4 1 0.000015828 0.000050748 -0.000087744 5 6 0.000038431 -0.000047630 0.000217509 6 1 -0.000009719 -0.000029824 -0.000000780 7 1 0.000095842 0.000073103 0.000053647 8 6 0.000053500 0.000293390 -0.000019050 9 1 0.000002789 -0.000082309 0.000149290 10 1 0.000032721 -0.000130221 0.000184664 11 6 0.000314916 0.000252442 0.000277691 12 6 -0.000389677 0.000092354 -0.000263832 13 1 0.000199236 0.000060224 -0.000126733 14 1 0.000039434 -0.000045002 -0.000026444 15 8 -0.000205090 -0.000586130 -0.000199072 16 8 -0.000005583 0.000376702 -0.000257613 17 6 0.000075035 -0.000027851 0.000258242 18 1 0.000020183 -0.000039639 -0.000037067 19 1 -0.000010716 0.000001963 -0.000020047 20 1 0.000076680 -0.000197877 0.000042193 21 6 0.000126331 0.000007523 0.000076870 22 1 0.000008104 -0.000012817 -0.000035790 23 1 -0.000229917 0.000111113 -0.000062457 24 1 0.000041134 0.000039244 -0.000007134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586130 RMS 0.000160188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000976329 RMS 0.000141924 Search for a saddle point. Step number 95 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04621 0.00097 0.00256 0.00406 0.00499 Eigenvalues --- 0.00600 0.01056 0.01328 0.01556 0.01707 Eigenvalues --- 0.01821 0.02036 0.02144 0.02449 0.02751 Eigenvalues --- 0.03091 0.03433 0.03708 0.04539 0.05059 Eigenvalues --- 0.06170 0.06761 0.07100 0.07856 0.08345 Eigenvalues --- 0.09035 0.09560 0.09763 0.10515 0.10700 Eigenvalues --- 0.11217 0.12228 0.12570 0.13090 0.14068 Eigenvalues --- 0.14600 0.14985 0.15522 0.16320 0.17611 Eigenvalues --- 0.20981 0.22134 0.27657 0.29922 0.30043 Eigenvalues --- 0.30377 0.30742 0.31075 0.32277 0.33409 Eigenvalues --- 0.34271 0.34897 0.37681 0.37826 0.39439 Eigenvalues --- 0.39781 0.39951 0.40265 0.40517 0.41072 Eigenvalues --- 0.42005 0.44061 0.46217 0.49006 0.67486 Eigenvalues --- 2.10798 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.44467 -0.34329 -0.30310 -0.25656 -0.22481 D6 D10 D18 D57 R15 1 -0.21488 -0.16201 0.15493 -0.15050 -0.14531 RFO step: Lambda0=5.957269574D-08 Lambda=-2.79375542D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265137 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02799 0.00000 0.00000 -0.00005 -0.00005 2.02794 R2 2.63680 0.00011 0.00000 0.00002 0.00002 2.63682 R3 2.59082 0.00010 0.00000 0.00017 0.00017 2.59099 R4 2.02936 0.00000 0.00000 0.00001 0.00001 2.02937 R5 2.58643 0.00009 0.00000 0.00005 0.00005 2.58648 R6 2.02757 -0.00008 0.00000 -0.00013 -0.00012 2.02745 R7 2.02624 0.00007 0.00000 0.00007 0.00007 2.02631 R8 4.05872 0.00001 0.00000 -0.00140 -0.00140 4.05732 R9 4.49280 -0.00001 0.00000 -0.00212 -0.00212 4.49068 R10 4.82110 0.00008 0.00000 -0.00105 -0.00105 4.82005 R11 4.52164 0.00001 0.00000 -0.00008 -0.00008 4.52156 R12 2.02391 0.00004 0.00000 -0.00002 -0.00001 2.02390 R13 2.02949 0.00004 0.00000 -0.00003 -0.00003 2.02947 R14 4.30406 -0.00005 0.00000 0.00056 0.00056 4.30462 R15 4.62538 0.00000 0.00000 0.00216 0.00216 4.62755 R16 6.65119 0.00018 0.00000 -0.00710 -0.00710 6.64409 R17 4.59023 0.00009 0.00000 -0.00039 -0.00039 4.58985 R18 5.16902 0.00006 0.00000 0.00113 0.00113 5.17015 R19 2.60112 -0.00053 0.00000 0.00008 0.00008 2.60120 R20 2.02864 0.00006 0.00000 0.00010 0.00010 2.02874 R21 2.67469 -0.00032 0.00000 -0.00021 -0.00021 2.67449 R22 2.01992 0.00005 0.00000 0.00008 0.00009 2.02000 R23 2.63291 0.00003 0.00000 0.00039 0.00039 2.63331 R24 2.74359 -0.00026 0.00000 0.00004 0.00004 2.74364 R25 2.73414 -0.00009 0.00000 -0.00019 -0.00019 2.73395 R26 2.03959 -0.00001 0.00000 0.00000 0.00000 2.03959 R27 2.04865 -0.00001 0.00000 0.00000 0.00000 2.04865 R28 2.04002 0.00013 0.00000 -0.00001 -0.00001 2.04001 R29 2.03993 0.00000 0.00000 0.00003 0.00003 2.03997 R30 2.03172 0.00008 0.00000 -0.00002 -0.00002 2.03170 R31 2.04055 0.00001 0.00000 -0.00006 -0.00006 2.04049 A1 2.07038 0.00000 0.00000 0.00013 0.00013 2.07051 A2 2.08207 0.00001 0.00000 0.00003 0.00003 2.08210 A3 2.10234 -0.00003 0.00000 -0.00014 -0.00014 2.10220 A4 2.06272 -0.00001 0.00000 -0.00011 -0.00011 2.06261 A5 2.12476 0.00001 0.00000 0.00013 0.00013 2.12488 A6 2.07290 -0.00002 0.00000 0.00001 0.00001 2.07291 A7 2.09268 -0.00001 0.00000 -0.00005 -0.00005 2.09263 A8 2.09537 0.00011 0.00000 0.00011 0.00011 2.09548 A9 1.79943 -0.00013 0.00000 -0.00068 -0.00069 1.79874 A10 2.25510 -0.00010 0.00000 0.00005 0.00004 2.25514 A11 2.00844 -0.00006 0.00000 -0.00008 -0.00008 2.00836 A12 1.54996 0.00003 0.00000 -0.00152 -0.00152 1.54845 A13 1.25077 -0.00002 0.00000 0.00176 0.00176 1.25253 A14 2.11067 0.00005 0.00000 0.00013 0.00013 2.11080 A15 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A16 1.76478 -0.00005 0.00000 0.00011 0.00011 1.76489 A17 2.21022 -0.00003 0.00000 -0.00030 -0.00030 2.20992 A18 1.01192 -0.00007 0.00000 0.00040 0.00040 1.01232 A19 2.00619 -0.00008 0.00000 -0.00014 -0.00014 2.00605 A20 1.21205 0.00006 0.00000 -0.00149 -0.00149 1.21056 A21 2.18777 -0.00001 0.00000 0.00273 0.00273 2.19050 A22 1.58910 0.00001 0.00000 0.00155 0.00155 1.59065 A23 1.82296 0.00015 0.00000 -0.00274 -0.00275 1.82022 A24 0.85445 -0.00003 0.00000 0.00154 0.00154 0.85599 A25 1.28592 -0.00002 0.00000 0.00126 0.00126 1.28718 A26 1.95822 0.00021 0.00000 0.00004 0.00004 1.95826 A27 1.68762 0.00009 0.00000 0.00089 0.00090 1.68851 A28 0.74701 -0.00003 0.00000 0.00008 0.00008 0.74709 A29 2.38107 0.00018 0.00000 0.00038 0.00037 2.38144 A30 1.39393 -0.00004 0.00000 -0.00197 -0.00197 1.39196 A31 1.39283 0.00027 0.00000 0.00199 0.00199 1.39482 A32 1.78487 0.00023 0.00000 -0.00148 -0.00148 1.78340 A33 1.23775 -0.00003 0.00000 0.00085 0.00085 1.23860 A34 2.12635 0.00018 0.00000 0.00154 0.00154 2.12789 A35 2.05460 0.00008 0.00000 0.00032 0.00032 2.05492 A36 2.08435 -0.00062 0.00000 -0.00062 -0.00062 2.08372 A37 2.00510 0.00045 0.00000 0.00009 0.00009 2.00519 A38 1.84317 -0.00003 0.00000 0.00018 0.00018 1.84335 A39 1.81176 0.00015 0.00000 -0.00039 -0.00039 1.81137 A40 0.70605 -0.00002 0.00000 -0.00015 -0.00015 0.70591 A41 1.65135 -0.00001 0.00000 0.00146 0.00145 1.65281 A42 1.22797 0.00002 0.00000 -0.00036 -0.00036 1.22762 A43 2.23893 0.00016 0.00000 -0.00086 -0.00086 2.23806 A44 2.23461 -0.00003 0.00000 -0.00001 -0.00001 2.23460 A45 1.33186 -0.00002 0.00000 0.00190 0.00190 1.33375 A46 1.54008 0.00018 0.00000 -0.00101 -0.00101 1.53907 A47 2.07582 0.00005 0.00000 -0.00013 -0.00013 2.07569 A48 2.14674 -0.00016 0.00000 -0.00022 -0.00022 2.14652 A49 1.93358 0.00005 0.00000 0.00006 0.00006 1.93364 A50 1.97812 -0.00098 0.00000 -0.00061 -0.00061 1.97751 A51 2.11536 -0.00001 0.00000 0.00006 0.00006 2.11542 A52 1.85572 0.00007 0.00000 0.00011 0.00011 1.85584 A53 1.93090 0.00008 0.00000 0.00000 0.00000 1.93090 A54 1.92785 -0.00029 0.00000 -0.00024 -0.00024 1.92761 A55 1.91020 0.00003 0.00000 0.00003 0.00003 1.91022 A56 1.92672 0.00005 0.00000 0.00009 0.00009 1.92681 A57 1.91188 0.00006 0.00000 0.00001 0.00001 1.91189 A58 1.92145 -0.00001 0.00000 0.00013 0.00013 1.92159 A59 1.93928 0.00003 0.00000 0.00017 0.00017 1.93946 A60 1.84319 -0.00004 0.00000 0.00001 0.00001 1.84320 A61 1.92424 0.00002 0.00000 0.00001 0.00001 1.92425 A62 1.90757 0.00000 0.00000 -0.00011 -0.00011 1.90746 A63 1.92642 0.00000 0.00000 -0.00022 -0.00022 1.92620 A64 1.24661 0.00006 0.00000 0.00054 0.00054 1.24715 D1 -0.05170 -0.00003 0.00000 0.00017 0.00017 -0.05153 D2 2.85914 -0.00010 0.00000 0.00028 0.00028 2.85942 D3 -2.93779 0.00004 0.00000 0.00008 0.00008 -2.93771 D4 -0.02695 -0.00003 0.00000 0.00019 0.00019 -0.02676 D5 0.06670 -0.00002 0.00000 0.00064 0.00064 0.06734 D6 2.75178 0.00006 0.00000 0.00056 0.00056 2.75234 D7 -1.83526 -0.00001 0.00000 0.00092 0.00092 -1.83434 D8 -1.95761 0.00006 0.00000 0.00317 0.00317 -1.95444 D9 2.95110 -0.00009 0.00000 0.00075 0.00075 2.95184 D10 -0.64700 -0.00002 0.00000 0.00067 0.00067 -0.64634 D11 1.04914 -0.00008 0.00000 0.00103 0.00103 1.05017 D12 0.92679 -0.00002 0.00000 0.00328 0.00328 0.93006 D13 0.57792 0.00007 0.00000 0.00006 0.00006 0.57798 D14 -2.97513 -0.00002 0.00000 -0.00003 -0.00003 -2.97516 D15 -1.00484 0.00002 0.00000 0.00052 0.00052 -1.00432 D16 -0.92838 -0.00003 0.00000 0.00217 0.00217 -0.92622 D17 -1.42718 0.00013 0.00000 -0.00341 -0.00341 -1.43059 D18 -2.79573 0.00000 0.00000 0.00016 0.00016 -2.79557 D19 -0.06559 -0.00009 0.00000 0.00007 0.00007 -0.06552 D20 1.90470 -0.00005 0.00000 0.00062 0.00062 1.90532 D21 1.98116 -0.00010 0.00000 0.00226 0.00226 1.98342 D22 1.48236 0.00006 0.00000 -0.00331 -0.00331 1.47904 D23 -0.84473 0.00002 0.00000 -0.00390 -0.00390 -0.84863 D24 1.34741 -0.00056 0.00000 -0.00409 -0.00409 1.34332 D25 0.92434 0.00002 0.00000 -0.00326 -0.00326 0.92108 D26 -1.35527 0.00014 0.00000 -0.00287 -0.00287 -1.35814 D27 1.40323 -0.00012 0.00000 0.00071 0.00071 1.40394 D28 -0.87639 -0.00001 0.00000 0.00110 0.00110 -0.87528 D29 -2.33286 0.00003 0.00000 -0.00602 -0.00602 -2.33888 D30 2.07516 0.00000 0.00000 -0.00522 -0.00523 2.06993 D31 -0.29478 -0.00005 0.00000 -0.00448 -0.00447 -0.29925 D32 1.37121 -0.00011 0.00000 -0.00136 -0.00137 1.36985 D33 1.22023 -0.00009 0.00000 -0.00161 -0.00162 1.21861 D34 -0.05537 -0.00002 0.00000 0.00390 0.00390 -0.05148 D35 -0.47491 -0.00003 0.00000 0.00322 0.00322 -0.47169 D36 -0.03801 -0.00004 0.00000 0.00538 0.00538 -0.03263 D37 -1.69803 -0.00004 0.00000 0.00280 0.00280 -1.69522 D38 2.01245 0.00005 0.00000 0.00337 0.00337 2.01583 D39 -0.13687 -0.00006 0.00000 0.00605 0.00605 -0.13082 D40 -0.55640 -0.00007 0.00000 0.00537 0.00537 -0.55103 D41 -0.11951 -0.00008 0.00000 0.00753 0.00753 -0.11198 D42 -1.77953 -0.00008 0.00000 0.00496 0.00496 -1.77457 D43 1.93095 0.00001 0.00000 0.00553 0.00553 1.93648 D44 0.39707 0.00003 0.00000 0.00320 0.00319 0.40026 D45 -0.02247 0.00002 0.00000 0.00252 0.00252 -0.01995 D46 0.41443 0.00002 0.00000 0.00468 0.00467 0.41910 D47 -1.24559 0.00001 0.00000 0.00210 0.00210 -1.24349 D48 2.46489 0.00010 0.00000 0.00267 0.00267 2.46756 D49 1.70101 0.00012 0.00000 0.00347 0.00347 1.70448 D50 1.28148 0.00011 0.00000 0.00279 0.00279 1.28427 D51 1.71837 0.00010 0.00000 0.00495 0.00495 1.72332 D52 0.05835 0.00010 0.00000 0.00238 0.00237 0.06073 D53 -2.51435 0.00019 0.00000 0.00295 0.00294 -2.51141 D54 -2.01022 0.00010 0.00000 0.00309 0.00309 -2.00712 D55 -2.42975 0.00009 0.00000 0.00241 0.00242 -2.42734 D56 -1.99285 0.00008 0.00000 0.00457 0.00457 -1.98828 D57 2.63031 0.00008 0.00000 0.00200 0.00200 2.63231 D58 0.05761 0.00017 0.00000 0.00257 0.00257 0.06018 D59 2.86985 0.00008 0.00000 -0.00080 -0.00080 2.86906 D60 2.55829 -0.00004 0.00000 -0.00190 -0.00190 2.55640 D61 2.70595 0.00029 0.00000 0.00102 0.00102 2.70697 D62 -1.31556 0.00013 0.00000 -0.00039 -0.00039 -1.31595 D63 1.27181 0.00000 0.00000 -0.00067 -0.00068 1.27113 D64 1.09514 -0.00004 0.00000 -0.00382 -0.00382 1.09132 D65 1.27085 -0.00006 0.00000 -0.00236 -0.00236 1.26849 D66 1.37985 -0.00001 0.00000 -0.00463 -0.00463 1.37522 D67 -0.98761 -0.00003 0.00000 -0.00358 -0.00358 -0.99119 D68 2.68251 0.00004 0.00000 -0.00300 -0.00300 2.67951 D69 3.11096 -0.00012 0.00000 0.00078 0.00078 3.11174 D70 -1.09967 0.00000 0.00000 0.00088 0.00088 -1.09879 D71 1.02025 -0.00006 0.00000 0.00074 0.00074 1.02100 D72 -1.49229 -0.00003 0.00000 0.00117 0.00117 -1.49112 D73 0.64456 0.00001 0.00000 0.00139 0.00140 0.64596 D74 2.73363 0.00000 0.00000 0.00123 0.00123 2.73486 D75 -1.04307 0.00003 0.00000 -0.00161 -0.00161 -1.04468 D76 1.09217 0.00005 0.00000 -0.00131 -0.00131 1.09086 D77 -3.08183 0.00007 0.00000 -0.00159 -0.00159 -3.08342 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.012379 0.001800 NO RMS Displacement 0.002651 0.001200 NO Predicted change in Energy=-1.367459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225615 1.452321 0.017356 2 1 0 -2.224471 1.476513 -0.374222 3 6 0 -0.418642 0.352628 -0.276677 4 1 0 -0.845628 -0.452124 -0.845280 5 6 0 -0.676270 2.601126 0.525645 6 1 0 -1.266336 3.495182 0.585268 7 1 0 0.135465 2.545051 1.224016 8 6 0 0.938311 0.387660 -0.101136 9 1 0 1.376467 0.959930 0.691057 10 1 0 1.551311 -0.410665 -0.475666 11 6 0 0.704387 3.197874 -1.006499 12 6 0 1.506149 2.157429 -1.418078 13 1 0 1.121193 3.907352 -0.316972 14 1 0 2.484511 2.061245 -0.998331 15 8 0 -0.257097 3.728866 -1.899027 16 8 0 1.468599 1.635706 -2.709665 17 6 0 0.320877 4.568587 -2.932826 18 1 0 -0.498349 4.884399 -3.560542 19 1 0 0.797245 5.438954 -2.496020 20 1 0 1.044223 4.012419 -3.509732 21 6 0 0.239360 1.124784 -3.276235 22 1 0 0.098687 0.093854 -2.988614 23 1 0 -0.604309 1.715602 -2.967921 24 1 0 0.367076 1.182149 -4.346901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073142 0.000000 3 C 1.395343 2.129237 0.000000 4 H 2.124957 2.417177 1.073896 0.000000 5 C 1.371091 2.114579 2.401215 3.351187 0.000000 6 H 2.120722 2.431803 3.367072 4.219560 1.072879 7 H 2.121939 3.043918 2.714006 3.771947 1.072278 8 C 2.414563 3.356094 1.368709 2.107469 2.810544 9 H 2.732609 3.790572 2.127849 3.048268 2.633366 10 H 3.380104 4.222353 2.122011 2.425623 3.877580 11 C 2.796451 3.455586 3.144719 3.968756 2.147042 12 C 3.165467 3.933295 2.874878 3.559315 2.955990 13 H 3.412691 4.135908 3.874117 4.811708 2.376364 14 H 3.894540 4.786015 3.445063 4.174958 3.550284 15 O 3.129410 3.356887 3.749280 4.351716 2.706758 16 O 3.837846 4.372460 3.335776 3.631888 3.999966 17 C 4.561395 4.752491 5.037492 5.561126 4.101978 18 H 5.010931 4.974517 5.597059 5.997644 4.684220 19 H 5.128573 5.416063 5.681072 6.334728 4.399429 20 H 4.913920 5.191012 5.097714 5.531996 4.608266 21 C 3.619554 3.823069 3.166472 3.094088 4.179983 22 H 3.554582 3.760831 2.772940 2.404933 4.385999 23 H 3.060591 3.067469 3.022411 3.043497 3.604766 24 H 4.653643 4.752363 4.227551 4.050043 5.181098 6 7 8 9 10 6 H 0.000000 7 H 1.809916 0.000000 8 C 3.871474 2.656111 0.000000 9 H 3.663755 2.082484 1.071001 0.000000 10 H 4.931567 3.691855 1.073948 1.808409 0.000000 11 C 2.550659 2.392707 2.961706 2.888214 3.744411 12 C 3.672826 3.001614 2.277907 2.428842 2.735926 13 H 2.585385 2.280827 3.531043 3.125474 4.342287 14 H 4.316575 3.269696 2.448792 2.301019 2.693396 15 O 2.691634 3.362875 3.978074 4.128447 4.736245 16 O 4.668415 4.251824 2.939941 3.468440 3.030714 17 C 4.006049 4.626923 5.087224 5.221992 5.687227 18 H 4.439309 5.363420 5.852534 6.082145 6.461832 19 H 4.186998 4.759338 5.592043 5.527623 6.234460 20 H 4.730247 5.038589 4.976809 5.203336 5.387612 21 C 4.774632 4.720192 3.333638 4.130327 3.452826 22 H 5.119076 4.874009 3.021393 3.990336 2.946109 23 H 4.028689 4.336772 3.515902 4.228787 3.921612 24 H 5.687218 5.739884 4.357069 5.142886 4.350394 11 12 13 14 15 11 C 0.000000 12 C 1.376497 0.000000 13 H 1.073562 2.103059 0.000000 14 H 2.112068 1.068940 2.393950 0.000000 15 O 1.415279 2.410345 2.105812 3.332962 0.000000 16 O 2.434166 1.393486 3.317537 2.035148 2.831339 17 C 2.395135 3.084317 2.814326 3.835408 1.451869 18 H 3.288477 4.005562 3.754769 4.840722 2.038158 19 H 2.692534 3.526033 2.683095 4.061879 2.095814 20 H 2.654270 2.833616 3.195416 3.491224 2.090025 21 C 3.108964 2.474643 4.156628 3.332644 2.987376 22 H 3.732370 2.950572 4.767175 3.677501 3.811442 23 H 2.785138 2.655420 3.848202 3.679615 2.305716 24 H 3.916020 3.290390 4.922983 4.058234 3.587123 16 17 18 19 20 16 O 0.000000 17 C 3.157350 0.000000 18 H 3.891900 1.079304 0.000000 19 H 3.867952 1.084096 1.766155 0.000000 20 H 2.543416 1.079525 1.772699 1.767374 0.000000 21 C 1.446745 3.461842 3.841842 4.419506 3.006785 22 H 2.081292 4.480593 4.861366 5.413014 4.064572 23 H 2.090461 2.999454 3.225478 4.006295 2.878643 24 H 2.024749 3.670110 3.882523 4.661673 3.028169 21 22 23 24 21 C 0.000000 22 H 1.079505 0.000000 23 H 1.075128 1.767681 0.000000 24 H 1.079781 1.761069 1.769109 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.698057 1.013849 0.905872 2 1 0 1.570240 1.213855 1.952434 3 6 0 2.161179 -0.243692 0.517165 4 1 0 2.418444 -0.948985 1.285038 5 6 0 1.134050 1.861048 -0.012846 6 1 0 0.625351 2.746042 0.317425 7 1 0 1.522301 1.906028 -1.011353 8 6 0 2.043989 -0.687355 -0.772328 9 1 0 2.103592 -0.006125 -1.596596 10 1 0 2.266529 -1.710036 -1.013085 11 6 0 -0.549786 0.741862 -0.735275 12 6 0 -0.208197 -0.545493 -1.082803 13 1 0 -0.654995 1.461410 -1.525033 14 1 0 -0.006427 -0.767870 -2.108703 15 8 0 -1.387171 0.959950 0.384652 16 8 0 -0.705714 -1.667044 -0.422194 17 6 0 -2.781664 0.647219 0.128692 18 1 0 -3.306996 0.822510 1.055081 19 1 0 -3.183210 1.295166 -0.642145 20 1 0 -2.887442 -0.383398 -0.174644 21 6 0 -0.532824 -1.834773 1.004357 22 1 0 0.423738 -2.290394 1.211070 23 1 0 -0.615629 -0.893884 1.517943 24 1 0 -1.321236 -2.503556 1.315905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7325403 1.1731874 0.9054446 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.3246228696 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083909662 A.U. after 10 cycles Convg = 0.8753D-08 -V/T = 2.0025 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 -0.000238310 0.000001228 -0.000019193 2 1 0.000040507 0.000038947 -0.000103530 3 6 -0.000126213 -0.000225840 0.000053739 4 1 0.000020884 0.000049995 -0.000090339 5 6 0.000117286 -0.000097788 0.000122554 6 1 -0.000047615 0.000017798 -0.000002462 7 1 0.000059917 0.000062884 0.000054076 8 6 0.000109811 0.000388332 -0.000051687 9 1 -0.000016730 -0.000089996 0.000168088 10 1 0.000039437 -0.000137724 0.000175330 11 6 0.000287128 0.000222727 0.000356122 12 6 -0.000338955 -0.000044386 -0.000215916 13 1 0.000204766 0.000030551 -0.000149880 14 1 0.000023730 -0.000027563 -0.000057712 15 8 -0.000185733 -0.000521799 -0.000220325 16 8 0.000001199 0.000406921 -0.000195999 17 6 0.000059677 -0.000025056 0.000207454 18 1 0.000016801 -0.000039923 -0.000036796 19 1 -0.000019665 0.000008896 -0.000017842 20 1 0.000068160 -0.000172274 0.000042032 21 6 0.000099960 -0.000007132 0.000057939 22 1 0.000002133 -0.000009119 -0.000014167 23 1 -0.000236859 0.000129916 -0.000028428 24 1 0.000058683 0.000040403 -0.000033059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521799 RMS 0.000153180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000788904 RMS 0.000128809 Search for a saddle point. Step number 96 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04640 0.00102 0.00255 0.00404 0.00509 Eigenvalues --- 0.00606 0.01084 0.01326 0.01554 0.01708 Eigenvalues --- 0.01821 0.02032 0.02139 0.02448 0.02746 Eigenvalues --- 0.03075 0.03440 0.03708 0.04530 0.05055 Eigenvalues --- 0.06158 0.06766 0.07101 0.07861 0.08348 Eigenvalues --- 0.09032 0.09558 0.09749 0.10515 0.10699 Eigenvalues --- 0.11218 0.12222 0.12560 0.13092 0.14067 Eigenvalues --- 0.14598 0.14983 0.15521 0.16312 0.17607 Eigenvalues --- 0.20976 0.22132 0.27663 0.29929 0.30056 Eigenvalues --- 0.30377 0.30773 0.31080 0.32273 0.33407 Eigenvalues --- 0.34269 0.34890 0.37680 0.37824 0.39438 Eigenvalues --- 0.39781 0.39950 0.40262 0.40517 0.41072 Eigenvalues --- 0.41993 0.44058 0.46218 0.48986 0.67346 Eigenvalues --- 2.09691 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.44575 -0.34240 -0.30319 -0.25295 -0.22504 D6 D10 D18 D57 R15 1 -0.21418 -0.16176 0.15547 -0.14974 -0.14345 RFO step: Lambda0=1.259038101D-08 Lambda=-4.36006547D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00489164 RMS(Int)= 0.00001098 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02794 0.00000 0.00000 -0.00006 -0.00006 2.02789 R2 2.63682 0.00000 0.00000 -0.00020 -0.00020 2.63662 R3 2.59099 0.00008 0.00000 0.00003 0.00003 2.59102 R4 2.02937 0.00000 0.00000 0.00000 0.00000 2.02937 R5 2.58648 0.00013 0.00000 0.00029 0.00029 2.58678 R6 2.02745 -0.00002 0.00000 0.00014 0.00015 2.02760 R7 2.02631 0.00005 0.00000 0.00015 0.00016 2.02647 R8 4.05732 -0.00001 0.00000 -0.00053 -0.00053 4.05679 R9 4.49068 -0.00001 0.00000 -0.00202 -0.00202 4.48865 R10 4.82005 0.00008 0.00000 0.00041 0.00041 4.82046 R11 4.52156 0.00001 0.00000 0.00105 0.00105 4.52261 R12 2.02390 0.00004 0.00000 -0.00006 -0.00006 2.02384 R13 2.02947 0.00006 0.00000 0.00007 0.00007 2.02953 R14 4.30462 -0.00007 0.00000 0.00118 0.00117 4.30579 R15 4.62755 -0.00001 0.00000 0.00406 0.00406 4.63161 R16 6.64409 0.00016 0.00000 -0.01052 -0.01052 6.63357 R17 4.58985 0.00009 0.00000 -0.00003 -0.00003 4.58982 R18 5.17015 0.00005 0.00000 0.00257 0.00258 5.17273 R19 2.60120 -0.00051 0.00000 0.00002 0.00001 2.60121 R20 2.02874 0.00003 0.00000 -0.00004 -0.00004 2.02870 R21 2.67449 -0.00022 0.00000 -0.00028 -0.00028 2.67421 R22 2.02000 0.00002 0.00000 -0.00005 -0.00005 2.01996 R23 2.63331 -0.00003 0.00000 0.00063 0.00063 2.63394 R24 2.74364 -0.00022 0.00000 0.00007 0.00007 2.74371 R25 2.73395 -0.00007 0.00000 -0.00020 -0.00020 2.73376 R26 2.03959 0.00000 0.00000 0.00000 0.00000 2.03959 R27 2.04865 -0.00001 0.00000 0.00000 0.00000 2.04864 R28 2.04001 0.00011 0.00000 0.00001 0.00001 2.04001 R29 2.03997 0.00000 0.00000 0.00007 0.00007 2.04004 R30 2.03170 0.00010 0.00000 0.00014 0.00014 2.03184 R31 2.04049 0.00004 0.00000 -0.00004 -0.00004 2.04046 A1 2.07051 -0.00001 0.00000 0.00012 0.00012 2.07063 A2 2.08210 0.00000 0.00000 -0.00015 -0.00015 2.08195 A3 2.10220 -0.00002 0.00000 -0.00009 -0.00009 2.10211 A4 2.06261 0.00000 0.00000 -0.00004 -0.00004 2.06256 A5 2.12488 0.00001 0.00000 0.00009 0.00009 2.12498 A6 2.07291 -0.00002 0.00000 -0.00016 -0.00016 2.07275 A7 2.09263 -0.00001 0.00000 -0.00014 -0.00015 2.09248 A8 2.09548 0.00010 0.00000 0.00035 0.00035 2.09583 A9 1.79874 -0.00010 0.00000 -0.00125 -0.00126 1.79749 A10 2.25514 -0.00008 0.00000 -0.00022 -0.00023 2.25491 A11 2.00836 -0.00006 0.00000 -0.00017 -0.00017 2.00819 A12 1.54845 0.00003 0.00000 -0.00241 -0.00240 1.54604 A13 1.25253 -0.00001 0.00000 0.00295 0.00296 1.25549 A14 2.11080 0.00004 0.00000 -0.00021 -0.00021 2.11059 A15 2.09686 0.00000 0.00000 -0.00021 -0.00021 2.09665 A16 1.76489 -0.00004 0.00000 0.00042 0.00041 1.76530 A17 2.20992 -0.00002 0.00000 -0.00040 -0.00042 2.20951 A18 1.01232 -0.00007 0.00000 0.00109 0.00112 1.01344 A19 2.00605 -0.00007 0.00000 0.00011 0.00012 2.00616 A20 1.21056 0.00007 0.00000 -0.00230 -0.00229 1.20827 A21 2.19050 -0.00001 0.00000 0.00485 0.00485 2.19536 A22 1.59065 0.00001 0.00000 0.00308 0.00309 1.59374 A23 1.82022 0.00016 0.00000 -0.00487 -0.00488 1.81534 A24 0.85599 -0.00003 0.00000 0.00262 0.00262 0.85861 A25 1.28718 -0.00002 0.00000 0.00206 0.00206 1.28924 A26 1.95826 0.00019 0.00000 -0.00017 -0.00017 1.95809 A27 1.68851 0.00009 0.00000 0.00169 0.00169 1.69020 A28 0.74709 -0.00002 0.00000 -0.00010 -0.00009 0.74700 A29 2.38144 0.00017 0.00000 0.00027 0.00026 2.38170 A30 1.39196 -0.00002 0.00000 -0.00337 -0.00336 1.38860 A31 1.39482 0.00025 0.00000 0.00378 0.00378 1.39860 A32 1.78340 0.00021 0.00000 -0.00277 -0.00277 1.78062 A33 1.23860 -0.00002 0.00000 0.00159 0.00159 1.24020 A34 2.12789 0.00017 0.00000 0.00272 0.00271 2.13060 A35 2.05492 0.00005 0.00000 0.00047 0.00048 2.05539 A36 2.08372 -0.00058 0.00000 -0.00117 -0.00117 2.08255 A37 2.00519 0.00044 0.00000 0.00040 0.00039 2.00558 A38 1.84335 -0.00003 0.00000 0.00035 0.00034 1.84369 A39 1.81137 0.00015 0.00000 -0.00037 -0.00037 1.81100 A40 0.70591 -0.00001 0.00000 -0.00025 -0.00025 0.70566 A41 1.65281 -0.00001 0.00000 0.00251 0.00251 1.65532 A42 1.22762 0.00003 0.00000 -0.00047 -0.00047 1.22715 A43 2.23806 0.00017 0.00000 -0.00121 -0.00122 2.23685 A44 2.23460 -0.00003 0.00000 -0.00003 -0.00005 2.23455 A45 1.33375 -0.00001 0.00000 0.00354 0.00355 1.33730 A46 1.53907 0.00018 0.00000 -0.00145 -0.00145 1.53762 A47 2.07569 0.00006 0.00000 -0.00042 -0.00042 2.07527 A48 2.14652 -0.00017 0.00000 -0.00066 -0.00066 2.14586 A49 1.93364 0.00005 0.00000 0.00037 0.00037 1.93401 A50 1.97751 -0.00079 0.00000 -0.00074 -0.00074 1.97677 A51 2.11542 -0.00001 0.00000 0.00021 0.00020 2.11562 A52 1.85584 0.00006 0.00000 0.00014 0.00014 1.85598 A53 1.93090 0.00007 0.00000 -0.00002 -0.00002 1.93088 A54 1.92761 -0.00026 0.00000 -0.00032 -0.00032 1.92729 A55 1.91022 0.00003 0.00000 0.00001 0.00001 1.91024 A56 1.92681 0.00004 0.00000 0.00009 0.00009 1.92690 A57 1.91189 0.00006 0.00000 0.00010 0.00010 1.91199 A58 1.92159 -0.00002 0.00000 0.00019 0.00019 1.92178 A59 1.93946 0.00003 0.00000 0.00041 0.00041 1.93987 A60 1.84320 -0.00005 0.00000 -0.00011 -0.00011 1.84309 A61 1.92425 0.00001 0.00000 -0.00034 -0.00033 1.92392 A62 1.90746 0.00001 0.00000 -0.00003 -0.00003 1.90743 A63 1.92620 0.00001 0.00000 -0.00012 -0.00013 1.92608 A64 1.24715 0.00005 0.00000 0.00036 0.00036 1.24751 D1 -0.05153 -0.00003 0.00000 0.00062 0.00062 -0.05091 D2 2.85942 -0.00010 0.00000 0.00006 0.00005 2.85948 D3 -2.93771 0.00005 0.00000 0.00118 0.00118 -2.93653 D4 -0.02676 -0.00002 0.00000 0.00061 0.00062 -0.02615 D5 0.06734 -0.00001 0.00000 0.00171 0.00171 0.06905 D6 2.75234 0.00004 0.00000 0.00175 0.00175 2.75409 D7 -1.83434 0.00000 0.00000 0.00204 0.00204 -1.83230 D8 -1.95444 0.00005 0.00000 0.00609 0.00609 -1.94836 D9 2.95184 -0.00009 0.00000 0.00119 0.00118 2.95303 D10 -0.64634 -0.00004 0.00000 0.00122 0.00122 -0.64512 D11 1.05017 -0.00008 0.00000 0.00152 0.00151 1.05168 D12 0.93006 -0.00003 0.00000 0.00556 0.00556 0.93562 D13 0.57798 0.00009 0.00000 0.00007 0.00007 0.57805 D14 -2.97516 -0.00002 0.00000 -0.00077 -0.00077 -2.97592 D15 -1.00432 0.00001 0.00000 0.00053 0.00053 -1.00378 D16 -0.92622 -0.00003 0.00000 0.00357 0.00357 -0.92264 D17 -1.43059 0.00015 0.00000 -0.00642 -0.00641 -1.43700 D18 -2.79557 0.00002 0.00000 -0.00048 -0.00048 -2.79605 D19 -0.06552 -0.00009 0.00000 -0.00132 -0.00132 -0.06684 D20 1.90532 -0.00006 0.00000 -0.00002 -0.00002 1.90530 D21 1.98342 -0.00010 0.00000 0.00302 0.00302 1.98644 D22 1.47904 0.00008 0.00000 -0.00697 -0.00697 1.47208 D23 -0.84863 0.00001 0.00000 -0.00698 -0.00697 -0.85560 D24 1.34332 -0.00052 0.00000 -0.00743 -0.00743 1.33590 D25 0.92108 0.00002 0.00000 -0.00585 -0.00586 0.91523 D26 -1.35814 0.00015 0.00000 -0.00505 -0.00505 -1.36320 D27 1.40394 -0.00015 0.00000 0.00133 0.00133 1.40527 D28 -0.87528 -0.00002 0.00000 0.00213 0.00213 -0.87315 D29 -2.33888 0.00005 0.00000 -0.01058 -0.01058 -2.34946 D30 2.06993 0.00002 0.00000 -0.00882 -0.00884 2.06109 D31 -0.29925 -0.00004 0.00000 -0.00808 -0.00808 -0.30733 D32 1.36985 -0.00012 0.00000 -0.00234 -0.00234 1.36750 D33 1.21861 -0.00009 0.00000 -0.00272 -0.00273 1.21589 D34 -0.05148 -0.00002 0.00000 0.00707 0.00707 -0.04441 D35 -0.47169 -0.00003 0.00000 0.00600 0.00600 -0.46569 D36 -0.03263 -0.00003 0.00000 0.00974 0.00974 -0.02289 D37 -1.69522 -0.00005 0.00000 0.00509 0.00509 -1.69013 D38 2.01583 0.00005 0.00000 0.00642 0.00642 2.02225 D39 -0.13082 -0.00006 0.00000 0.01099 0.01099 -0.11983 D40 -0.55103 -0.00007 0.00000 0.00991 0.00992 -0.54111 D41 -0.11198 -0.00007 0.00000 0.01366 0.01366 -0.09832 D42 -1.77457 -0.00009 0.00000 0.00901 0.00901 -1.76555 D43 1.93648 0.00001 0.00000 0.01034 0.01034 1.94682 D44 0.40026 0.00003 0.00000 0.00568 0.00568 0.40594 D45 -0.01995 0.00002 0.00000 0.00461 0.00461 -0.01534 D46 0.41910 0.00002 0.00000 0.00836 0.00835 0.42745 D47 -1.24349 0.00000 0.00000 0.00371 0.00370 -1.23978 D48 2.46756 0.00010 0.00000 0.00504 0.00503 2.47259 D49 1.70448 0.00011 0.00000 0.00617 0.00617 1.71065 D50 1.28427 0.00010 0.00000 0.00510 0.00510 1.28937 D51 1.72332 0.00010 0.00000 0.00885 0.00884 1.73216 D52 0.06073 0.00008 0.00000 0.00420 0.00420 0.06492 D53 -2.51141 0.00018 0.00000 0.00553 0.00552 -2.50588 D54 -2.00712 0.00009 0.00000 0.00574 0.00574 -2.00138 D55 -2.42734 0.00009 0.00000 0.00467 0.00468 -2.42266 D56 -1.98828 0.00009 0.00000 0.00842 0.00841 -1.97987 D57 2.63231 0.00007 0.00000 0.00377 0.00377 2.63608 D58 0.06018 0.00016 0.00000 0.00510 0.00510 0.06527 D59 2.86906 0.00008 0.00000 -0.00223 -0.00223 2.86683 D60 2.55640 -0.00005 0.00000 -0.00411 -0.00410 2.55230 D61 2.70697 0.00028 0.00000 0.00110 0.00110 2.70807 D62 -1.31595 0.00011 0.00000 -0.00176 -0.00177 -1.31772 D63 1.27113 -0.00002 0.00000 -0.00214 -0.00214 1.26899 D64 1.09132 -0.00004 0.00000 -0.00712 -0.00711 1.08420 D65 1.26849 -0.00006 0.00000 -0.00474 -0.00475 1.26374 D66 1.37522 0.00000 0.00000 -0.00858 -0.00858 1.36663 D67 -0.99119 -0.00002 0.00000 -0.00683 -0.00682 -0.99801 D68 2.67951 0.00006 0.00000 -0.00540 -0.00539 2.67412 D69 3.11174 -0.00012 0.00000 -0.00097 -0.00097 3.11077 D70 -1.09879 -0.00002 0.00000 -0.00088 -0.00088 -1.09968 D71 1.02100 -0.00006 0.00000 -0.00098 -0.00098 1.02001 D72 -1.49112 -0.00001 0.00000 0.00358 0.00359 -1.48754 D73 0.64596 0.00001 0.00000 0.00357 0.00358 0.64953 D74 2.73486 0.00001 0.00000 0.00358 0.00358 2.73844 D75 -1.04468 0.00004 0.00000 -0.00316 -0.00315 -1.04783 D76 1.09086 0.00004 0.00000 -0.00286 -0.00286 1.08800 D77 -3.08342 0.00007 0.00000 -0.00319 -0.00319 -3.08661 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.020856 0.001800 NO RMS Displacement 0.004892 0.001200 NO Predicted change in Energy=-2.180663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226277 1.456565 0.020087 2 1 0 -2.225692 1.484913 -0.369698 3 6 0 -0.423011 0.355537 -0.278569 4 1 0 -0.853110 -0.445983 -0.849388 5 6 0 -0.672588 2.602441 0.530316 6 1 0 -1.260480 3.497702 0.594560 7 1 0 0.141275 2.542571 1.226019 8 6 0 0.934478 0.386007 -0.105129 9 1 0 1.375404 0.954544 0.688175 10 1 0 1.544254 -0.413460 -0.482577 11 6 0 0.703330 3.198913 -1.005798 12 6 0 1.506354 2.159201 -1.416783 13 1 0 1.119399 3.910518 -0.318052 14 1 0 2.483932 2.063554 -0.995150 15 8 0 -0.259420 3.725921 -1.899094 16 8 0 1.471773 1.639965 -2.709816 17 6 0 0.317257 4.566280 -2.933150 18 1 0 -0.501999 4.878558 -3.562591 19 1 0 0.790071 5.438783 -2.496745 20 1 0 1.043312 4.011555 -3.508046 21 6 0 0.245857 1.122579 -3.277455 22 1 0 0.109723 0.091158 -2.989274 23 1 0 -0.601423 1.709251 -2.970869 24 1 0 0.374725 1.179766 -4.347974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073111 0.000000 3 C 1.395239 2.129191 0.000000 4 H 2.124836 2.417115 1.073896 0.000000 5 C 1.371107 2.114479 2.401074 3.350978 0.000000 6 H 2.120715 2.431614 3.367033 4.219430 1.072958 7 H 2.122234 3.044254 2.713913 3.771945 1.072362 8 C 2.414671 3.356228 1.368864 2.107511 2.810521 9 H 2.732601 3.790551 2.127839 3.048253 2.633392 10 H 3.380163 4.222447 2.122053 2.425482 3.877628 11 C 2.794924 3.452765 3.143611 3.966388 2.146759 12 C 3.166317 3.934363 2.875966 3.560335 2.955578 13 H 3.411513 4.132295 3.875368 4.811674 2.375293 14 H 3.894200 4.786081 3.446901 4.177902 3.546980 15 O 3.125387 3.350730 3.743307 4.342710 2.708311 16 O 3.842588 4.378521 3.339300 3.635581 4.002886 17 C 4.557899 4.746862 5.032411 5.552891 4.102689 18 H 5.007015 4.968149 5.590058 5.986274 4.686331 19 H 5.124272 5.408534 5.677258 6.328056 4.398557 20 H 4.911897 5.188404 5.093730 5.525805 4.608501 21 C 3.626639 3.833392 3.166869 3.092511 4.187201 22 H 3.564476 3.776095 2.775180 2.407214 4.393867 23 H 3.065960 3.074844 3.018750 3.034643 3.614021 24 H 4.660449 4.762558 4.227977 4.048548 5.188312 6 7 8 9 10 6 H 0.000000 7 H 1.809954 0.000000 8 C 3.871699 2.655541 0.000000 9 H 3.663919 2.081870 1.070972 0.000000 10 H 4.931932 3.691310 1.073984 1.808482 0.000000 11 C 2.550876 2.393261 2.962612 2.891094 3.745684 12 C 3.673208 2.999136 2.278528 2.428825 2.737290 13 H 2.582074 2.283016 3.535776 3.133021 4.347914 14 H 4.313303 3.263601 2.450940 2.300505 2.698393 15 O 2.696760 3.365591 3.974761 4.128818 4.732255 16 O 4.672825 4.251555 2.940321 3.467771 3.030248 17 C 4.009470 4.628721 5.084619 5.222865 5.684069 18 H 4.445667 5.366695 5.848121 6.082067 6.455934 19 H 4.186731 4.761087 5.592067 5.531250 6.234934 20 H 4.733168 5.038150 4.973558 5.202295 5.383787 21 C 4.785683 4.723198 3.328722 4.126783 3.443341 22 H 5.130874 4.876384 3.014208 3.983844 2.931902 23 H 4.042919 4.342798 3.510332 4.226823 3.911704 24 H 5.698716 5.742921 4.352598 5.139541 4.341366 11 12 13 14 15 11 C 0.000000 12 C 1.376502 0.000000 13 H 1.073541 2.103344 0.000000 14 H 2.111800 1.068916 2.394095 0.000000 15 O 1.415133 2.409397 2.105923 3.332650 0.000000 16 O 2.434030 1.393821 3.316642 2.035675 2.829401 17 C 2.394459 3.083400 2.812862 3.835878 1.451907 18 H 3.288041 4.004108 3.754073 4.840639 2.038293 19 H 2.692111 3.526335 2.681558 4.064003 2.095832 20 H 2.652776 2.831785 3.192500 3.490664 2.089839 21 C 3.111409 2.474982 4.158575 3.332166 2.988741 22 H 3.734258 2.949594 4.768898 3.674744 3.812645 23 H 2.789798 2.657134 3.852823 3.680816 2.309248 24 H 3.918555 3.291164 4.924614 4.058480 3.589159 16 17 18 19 20 16 O 0.000000 17 C 3.153744 0.000000 18 H 3.887349 1.079302 0.000000 19 H 3.865376 1.084096 1.766161 0.000000 20 H 2.538737 1.079528 1.772754 1.767439 0.000000 21 C 1.446642 3.461606 3.840308 4.419874 3.005875 22 H 2.081365 4.480283 4.860256 5.413182 4.063277 23 H 2.090716 3.001335 3.225604 4.008797 2.879985 24 H 2.024564 3.670627 3.881563 4.662487 3.028451 21 22 23 24 21 C 0.000000 22 H 1.079542 0.000000 23 H 1.075204 1.767567 0.000000 24 H 1.079763 1.761067 1.769078 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.700110 1.013637 0.904234 2 1 0 1.571247 1.218355 1.949725 3 6 0 2.158054 -0.247431 0.521235 4 1 0 2.410038 -0.951133 1.292312 5 6 0 1.141178 1.859591 -0.018747 6 1 0 0.636935 2.748790 0.307295 7 1 0 1.530064 1.898183 -1.017365 8 6 0 2.041294 -0.695618 -0.766896 9 1 0 2.105766 -0.017747 -1.593525 10 1 0 2.260275 -1.720154 -1.003148 11 6 0 -0.547606 0.744398 -0.734937 12 6 0 -0.209980 -0.543673 -1.083706 13 1 0 -0.653447 1.464721 -1.523876 14 1 0 -0.007868 -0.765006 -2.109739 15 8 0 -1.381789 0.962485 0.387194 16 8 0 -0.713851 -1.664133 -0.425360 17 6 0 -2.777599 0.654449 0.132516 18 1 0 -3.301028 0.828014 1.060303 19 1 0 -3.178601 1.306047 -0.635521 20 1 0 -2.886384 -0.374888 -0.174101 21 6 0 -0.537986 -1.838429 0.999934 22 1 0 0.417319 -2.298607 1.202515 23 1 0 -0.615758 -0.899504 1.518042 24 1 0 -1.328217 -2.505436 1.310619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7307482 1.1745701 0.9053457 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.3297656303 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083912302 A.U. after 10 cycles Convg = 0.9856D-08 -V/T = 2.0025 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 -0.000211202 -0.000002060 -0.000030895 2 1 0.000021003 0.000019912 -0.000073862 3 6 -0.000016519 -0.000230581 -0.000021735 4 1 -0.000000397 0.000029807 -0.000052820 5 6 0.000161026 -0.000013620 0.000067803 6 1 -0.000022917 -0.000012319 -0.000020823 7 1 -0.000002296 0.000056552 0.000024552 8 6 0.000016521 0.000417063 -0.000081659 9 1 0.000006044 -0.000104719 0.000181300 10 1 0.000056504 -0.000083022 0.000165827 11 6 0.000257151 0.000141081 0.000362595 12 6 -0.000375788 -0.000131726 -0.000193263 13 1 0.000187357 0.000034279 -0.000102490 14 1 0.000070366 -0.000051486 -0.000084372 15 8 -0.000160926 -0.000440655 -0.000193567 16 8 -0.000012066 0.000390797 -0.000110599 17 6 0.000051528 -0.000032034 0.000143737 18 1 0.000011960 -0.000037602 -0.000032702 19 1 -0.000024793 0.000014489 -0.000014939 20 1 0.000045034 -0.000135934 0.000041098 21 6 0.000039510 -0.000018190 0.000083386 22 1 0.000011827 -0.000012648 -0.000009082 23 1 -0.000175883 0.000160866 -0.000004721 24 1 0.000066957 0.000041750 -0.000042772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440655 RMS 0.000140896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000565159 RMS 0.000111751 Search for a saddle point. Step number 97 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04661 0.00114 0.00257 0.00402 0.00516 Eigenvalues --- 0.00622 0.01117 0.01336 0.01553 0.01709 Eigenvalues --- 0.01819 0.02026 0.02135 0.02437 0.02740 Eigenvalues --- 0.03048 0.03439 0.03707 0.04524 0.05056 Eigenvalues --- 0.06143 0.06771 0.07105 0.07866 0.08353 Eigenvalues --- 0.09032 0.09555 0.09731 0.10506 0.10698 Eigenvalues --- 0.11218 0.12219 0.12547 0.13099 0.14062 Eigenvalues --- 0.14595 0.14979 0.15516 0.16299 0.17599 Eigenvalues --- 0.20969 0.22129 0.27672 0.29932 0.30074 Eigenvalues --- 0.30371 0.30809 0.31085 0.32260 0.33406 Eigenvalues --- 0.34262 0.34872 0.37679 0.37820 0.39437 Eigenvalues --- 0.39781 0.39948 0.40258 0.40518 0.41071 Eigenvalues --- 0.41982 0.44053 0.46221 0.48954 0.67277 Eigenvalues --- 2.07237 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.44786 -0.33975 -0.30331 -0.24769 -0.22535 D6 D10 D18 D57 D53 1 -0.21210 -0.16075 0.15485 -0.14765 0.14349 RFO step: Lambda0=1.761179161D-07 Lambda=-1.59477147D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119695 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02789 0.00001 0.00000 0.00000 0.00000 2.02788 R2 2.63662 0.00001 0.00000 0.00016 0.00016 2.63679 R3 2.59102 0.00009 0.00000 -0.00006 -0.00006 2.59095 R4 2.02937 0.00001 0.00000 0.00001 0.00001 2.02938 R5 2.58678 0.00006 0.00000 -0.00020 -0.00020 2.58658 R6 2.02760 -0.00004 0.00000 -0.00010 -0.00010 2.02749 R7 2.02647 0.00001 0.00000 -0.00004 -0.00004 2.02643 R8 4.05679 -0.00004 0.00000 0.00033 0.00033 4.05712 R9 4.48865 -0.00002 0.00000 0.00053 0.00053 4.48918 R10 4.82046 0.00004 0.00000 0.00061 0.00061 4.82107 R11 4.52261 -0.00001 0.00000 0.00040 0.00040 4.52301 R12 2.02384 0.00004 0.00000 0.00005 0.00005 2.02389 R13 2.02953 0.00004 0.00000 -0.00002 -0.00002 2.02952 R14 4.30579 -0.00009 0.00000 0.00142 0.00142 4.30722 R15 4.63161 -0.00002 0.00000 0.00145 0.00145 4.63305 R16 6.63357 0.00012 0.00000 -0.00264 -0.00264 6.63093 R17 4.58982 0.00009 0.00000 0.00118 0.00118 4.59099 R18 5.17273 0.00002 0.00000 0.00153 0.00153 5.17426 R19 2.60121 -0.00045 0.00000 -0.00022 -0.00022 2.60099 R20 2.02870 0.00006 0.00000 0.00010 0.00010 2.02880 R21 2.67421 -0.00015 0.00000 -0.00008 -0.00008 2.67414 R22 2.01996 0.00006 0.00000 0.00010 0.00010 2.02006 R23 2.63394 -0.00011 0.00000 0.00003 0.00003 2.63397 R24 2.74371 -0.00018 0.00000 0.00007 0.00007 2.74377 R25 2.73376 -0.00008 0.00000 -0.00003 -0.00003 2.73373 R26 2.03959 0.00000 0.00000 0.00000 0.00000 2.03959 R27 2.04864 -0.00001 0.00000 -0.00001 -0.00001 2.04864 R28 2.04001 0.00008 0.00000 -0.00003 -0.00003 2.03998 R29 2.04004 0.00001 0.00000 0.00002 0.00002 2.04005 R30 2.03184 0.00007 0.00000 0.00001 0.00001 2.03185 R31 2.04046 0.00005 0.00000 -0.00001 -0.00001 2.04045 A1 2.07063 -0.00001 0.00000 -0.00011 -0.00011 2.07052 A2 2.08195 0.00001 0.00000 0.00005 0.00005 2.08200 A3 2.10211 -0.00002 0.00000 -0.00002 -0.00002 2.10209 A4 2.06256 -0.00002 0.00000 -0.00024 -0.00024 2.06232 A5 2.12498 0.00002 0.00000 0.00008 0.00008 2.12506 A6 2.07275 -0.00001 0.00000 0.00013 0.00013 2.07288 A7 2.09248 -0.00001 0.00000 0.00005 0.00005 2.09253 A8 2.09583 0.00009 0.00000 0.00019 0.00019 2.09603 A9 1.79749 -0.00010 0.00000 -0.00054 -0.00054 1.79695 A10 2.25491 -0.00008 0.00000 -0.00039 -0.00039 2.25452 A11 2.00819 -0.00006 0.00000 -0.00012 -0.00012 2.00807 A12 1.54604 0.00003 0.00000 -0.00042 -0.00042 1.54562 A13 1.25549 -0.00001 0.00000 0.00059 0.00059 1.25608 A14 2.11059 0.00006 0.00000 0.00017 0.00017 2.11075 A15 2.09665 0.00000 0.00000 0.00011 0.00011 2.09677 A16 1.76530 -0.00004 0.00000 -0.00029 -0.00029 1.76501 A17 2.20951 -0.00001 0.00000 -0.00046 -0.00046 2.20905 A18 1.01344 -0.00007 0.00000 -0.00023 -0.00023 1.01321 A19 2.00616 -0.00009 0.00000 -0.00020 -0.00020 2.00597 A20 1.20827 0.00008 0.00000 -0.00025 -0.00025 1.20802 A21 2.19536 -0.00002 0.00000 0.00097 0.00097 2.19633 A22 1.59374 -0.00001 0.00000 0.00038 0.00038 1.59412 A23 1.81534 0.00017 0.00000 -0.00078 -0.00078 1.81456 A24 0.85861 -0.00004 0.00000 0.00052 0.00052 0.85913 A25 1.28924 -0.00002 0.00000 0.00033 0.00033 1.28956 A26 1.95809 0.00017 0.00000 0.00012 0.00012 1.95821 A27 1.69020 0.00007 0.00000 0.00017 0.00017 1.69037 A28 0.74700 -0.00002 0.00000 -0.00015 -0.00015 0.74685 A29 2.38170 0.00015 0.00000 0.00012 0.00012 2.38182 A30 1.38860 -0.00001 0.00000 -0.00047 -0.00047 1.38813 A31 1.39860 0.00021 0.00000 0.00074 0.00074 1.39934 A32 1.78062 0.00019 0.00000 -0.00040 -0.00040 1.78022 A33 1.24020 -0.00001 0.00000 0.00064 0.00064 1.24083 A34 2.13060 0.00013 0.00000 0.00036 0.00036 2.13096 A35 2.05539 0.00005 0.00000 0.00003 0.00003 2.05543 A36 2.08255 -0.00051 0.00000 -0.00033 -0.00033 2.08222 A37 2.00558 0.00039 0.00000 0.00010 0.00010 2.00568 A38 1.84369 -0.00002 0.00000 -0.00012 -0.00012 1.84357 A39 1.81100 0.00014 0.00000 -0.00007 -0.00007 1.81093 A40 0.70566 -0.00001 0.00000 -0.00026 -0.00026 0.70540 A41 1.65532 0.00000 0.00000 0.00037 0.00037 1.65568 A42 1.22715 0.00003 0.00000 -0.00014 -0.00014 1.22701 A43 2.23685 0.00016 0.00000 -0.00032 -0.00032 2.23652 A44 2.23455 -0.00002 0.00000 -0.00028 -0.00028 2.23428 A45 1.33730 -0.00002 0.00000 0.00030 0.00030 1.33760 A46 1.53762 0.00018 0.00000 -0.00014 -0.00014 1.53748 A47 2.07527 0.00009 0.00000 0.00033 0.00033 2.07560 A48 2.14586 -0.00018 0.00000 -0.00011 -0.00011 2.14575 A49 1.93401 0.00003 0.00000 -0.00012 -0.00012 1.93389 A50 1.97677 -0.00057 0.00000 -0.00030 -0.00030 1.97646 A51 2.11562 -0.00001 0.00000 0.00004 0.00004 2.11566 A52 1.85598 0.00004 0.00000 0.00005 0.00005 1.85602 A53 1.93088 0.00006 0.00000 0.00001 0.00001 1.93089 A54 1.92729 -0.00021 0.00000 -0.00021 -0.00021 1.92708 A55 1.91024 0.00002 0.00000 0.00001 0.00001 1.91024 A56 1.92690 0.00003 0.00000 0.00009 0.00009 1.92699 A57 1.91199 0.00006 0.00000 0.00006 0.00006 1.91204 A58 1.92178 -0.00002 0.00000 0.00010 0.00010 1.92188 A59 1.93987 0.00002 0.00000 -0.00005 -0.00005 1.93982 A60 1.84309 -0.00006 0.00000 -0.00003 -0.00003 1.84306 A61 1.92392 0.00002 0.00000 0.00019 0.00019 1.92410 A62 1.90743 0.00002 0.00000 -0.00003 -0.00003 1.90740 A63 1.92608 0.00002 0.00000 -0.00018 -0.00018 1.92589 A64 1.24751 0.00003 0.00000 0.00049 0.00049 1.24800 D1 -0.05091 -0.00002 0.00000 -0.00002 -0.00002 -0.05093 D2 2.85948 -0.00008 0.00000 -0.00013 -0.00013 2.85934 D3 -2.93653 0.00004 0.00000 0.00028 0.00028 -2.93625 D4 -0.02615 -0.00001 0.00000 0.00017 0.00017 -0.02598 D5 0.06905 -0.00001 0.00000 0.00082 0.00082 0.06987 D6 2.75409 0.00001 0.00000 0.00109 0.00109 2.75518 D7 -1.83230 -0.00001 0.00000 0.00090 0.00090 -1.83140 D8 -1.94836 0.00003 0.00000 0.00186 0.00186 -1.94650 D9 2.95303 -0.00007 0.00000 0.00049 0.00049 2.95351 D10 -0.64512 -0.00005 0.00000 0.00076 0.00076 -0.64435 D11 1.05168 -0.00008 0.00000 0.00057 0.00057 1.05225 D12 0.93562 -0.00004 0.00000 0.00153 0.00153 0.93715 D13 0.57805 0.00009 0.00000 -0.00038 -0.00038 0.57767 D14 -2.97592 -0.00002 0.00000 -0.00018 -0.00018 -2.97610 D15 -1.00378 0.00001 0.00000 -0.00017 -0.00017 -1.00395 D16 -0.92264 -0.00005 0.00000 0.00010 0.00010 -0.92255 D17 -1.43700 0.00016 0.00000 -0.00143 -0.00143 -1.43843 D18 -2.79605 0.00004 0.00000 -0.00054 -0.00054 -2.79659 D19 -0.06684 -0.00008 0.00000 -0.00034 -0.00034 -0.06718 D20 1.90530 -0.00005 0.00000 -0.00032 -0.00032 1.90497 D21 1.98644 -0.00011 0.00000 -0.00006 -0.00006 1.98637 D22 1.47208 0.00011 0.00000 -0.00158 -0.00158 1.47049 D23 -0.85560 0.00002 0.00000 -0.00148 -0.00148 -0.85708 D24 1.33590 -0.00046 0.00000 -0.00171 -0.00171 1.33419 D25 0.91523 0.00002 0.00000 -0.00093 -0.00093 0.91430 D26 -1.36320 0.00016 0.00000 -0.00069 -0.00069 -1.36388 D27 1.40527 -0.00016 0.00000 0.00021 0.00021 1.40549 D28 -0.87315 -0.00003 0.00000 0.00045 0.00045 -0.87270 D29 -2.34946 0.00008 0.00000 -0.00224 -0.00224 -2.35170 D30 2.06109 0.00003 0.00000 -0.00192 -0.00192 2.05918 D31 -0.30733 -0.00002 0.00000 -0.00165 -0.00165 -0.30898 D32 1.36750 -0.00011 0.00000 -0.00072 -0.00072 1.36678 D33 1.21589 -0.00008 0.00000 -0.00091 -0.00091 1.21497 D34 -0.04441 -0.00002 0.00000 0.00134 0.00134 -0.04307 D35 -0.46569 -0.00003 0.00000 0.00124 0.00124 -0.46445 D36 -0.02289 -0.00003 0.00000 0.00175 0.00175 -0.02114 D37 -1.69013 -0.00006 0.00000 0.00123 0.00123 -1.68890 D38 2.02225 0.00004 0.00000 0.00107 0.00107 2.02331 D39 -0.11983 -0.00006 0.00000 0.00220 0.00220 -0.11763 D40 -0.54111 -0.00007 0.00000 0.00210 0.00210 -0.53901 D41 -0.09832 -0.00006 0.00000 0.00261 0.00261 -0.09571 D42 -1.76555 -0.00010 0.00000 0.00209 0.00209 -1.76347 D43 1.94682 0.00001 0.00000 0.00193 0.00193 1.94875 D44 0.40594 0.00002 0.00000 0.00104 0.00104 0.40697 D45 -0.01534 0.00001 0.00000 0.00093 0.00093 -0.01441 D46 0.42745 0.00001 0.00000 0.00145 0.00145 0.42890 D47 -1.23978 -0.00002 0.00000 0.00092 0.00092 -1.23886 D48 2.47259 0.00008 0.00000 0.00076 0.00076 2.47335 D49 1.71065 0.00010 0.00000 0.00156 0.00156 1.71221 D50 1.28937 0.00009 0.00000 0.00146 0.00146 1.29083 D51 1.73216 0.00009 0.00000 0.00197 0.00197 1.73413 D52 0.06492 0.00006 0.00000 0.00145 0.00145 0.06637 D53 -2.50588 0.00016 0.00000 0.00129 0.00129 -2.50460 D54 -2.00138 0.00010 0.00000 0.00124 0.00124 -2.00014 D55 -2.42266 0.00008 0.00000 0.00114 0.00114 -2.42152 D56 -1.97987 0.00009 0.00000 0.00165 0.00165 -1.97822 D57 2.63608 0.00006 0.00000 0.00112 0.00112 2.63720 D58 0.06527 0.00016 0.00000 0.00096 0.00096 0.06624 D59 2.86683 0.00007 0.00000 0.00091 0.00091 2.86774 D60 2.55230 -0.00004 0.00000 0.00053 0.00053 2.55283 D61 2.70807 0.00025 0.00000 0.00169 0.00169 2.70976 D62 -1.31772 0.00009 0.00000 0.00103 0.00103 -1.31669 D63 1.26899 -0.00001 0.00000 0.00070 0.00070 1.26969 D64 1.08420 -0.00003 0.00000 -0.00171 -0.00171 1.08249 D65 1.26374 -0.00004 0.00000 -0.00135 -0.00135 1.26240 D66 1.36663 0.00002 0.00000 -0.00198 -0.00198 1.36465 D67 -0.99801 -0.00001 0.00000 -0.00142 -0.00142 -0.99943 D68 2.67412 0.00006 0.00000 -0.00170 -0.00170 2.67242 D69 3.11077 -0.00011 0.00000 0.00026 0.00026 3.11103 D70 -1.09968 -0.00003 0.00000 0.00030 0.00030 -1.09938 D71 1.02001 -0.00006 0.00000 0.00024 0.00024 1.02025 D72 -1.48754 -0.00001 0.00000 0.00016 0.00016 -1.48737 D73 0.64953 0.00002 0.00000 0.00044 0.00044 0.64997 D74 2.73844 0.00002 0.00000 0.00017 0.00017 2.73861 D75 -1.04783 0.00003 0.00000 -0.00074 -0.00074 -1.04857 D76 1.08800 0.00003 0.00000 -0.00052 -0.00052 1.08749 D77 -3.08661 0.00008 0.00000 -0.00055 -0.00055 -3.08716 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.005142 0.001800 NO RMS Displacement 0.001197 0.001200 YES Predicted change in Energy=-7.091740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226409 1.457484 0.020414 2 1 0 -2.225707 1.486780 -0.369595 3 6 0 -0.423722 0.356207 -0.279287 4 1 0 -0.854440 -0.444309 -0.851053 5 6 0 -0.672050 2.602547 0.531647 6 1 0 -1.259488 3.497949 0.597163 7 1 0 0.142256 2.541800 1.226723 8 6 0 0.933671 0.385579 -0.105733 9 1 0 1.375121 0.953253 0.687934 10 1 0 1.543009 -0.413938 -0.483756 11 6 0 0.703093 3.199395 -1.005258 12 6 0 1.506436 2.160159 -1.416431 13 1 0 1.119131 3.911475 -0.317900 14 1 0 2.483926 2.064144 -0.994543 15 8 0 -0.260079 3.725542 -1.898542 16 8 0 1.472348 1.641666 -2.709793 17 6 0 0.316500 4.564823 -2.933578 18 1 0 -0.502873 4.876921 -3.562960 19 1 0 0.789880 5.437486 -2.498118 20 1 0 1.042058 4.009159 -3.508164 21 6 0 0.247130 1.122776 -3.277527 22 1 0 0.112444 0.091004 -2.989888 23 1 0 -0.600907 1.708256 -2.970735 24 1 0 0.375815 1.180683 -4.348024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073109 0.000000 3 C 1.395327 2.129202 0.000000 4 H 2.124766 2.416874 1.073899 0.000000 5 C 1.371073 2.114479 2.401108 3.350888 0.000000 6 H 2.120668 2.431666 3.367077 4.219335 1.072904 7 H 2.122302 3.044429 2.713892 3.771923 1.072341 8 C 2.414712 3.356179 1.368758 2.107499 2.810611 9 H 2.732725 3.790644 2.127866 3.048376 2.633534 10 H 3.380249 4.222438 2.122019 2.425611 3.877719 11 C 2.794501 3.451809 3.143320 3.965635 2.146934 12 C 3.166499 3.934234 2.876256 3.560426 2.955760 13 H 3.411463 4.131556 3.875798 4.811661 2.375573 14 H 3.894196 4.785871 3.447181 4.178230 3.546734 15 O 3.124144 3.348646 3.741815 4.340294 2.708626 16 O 3.843338 4.379056 3.339888 3.635952 4.003582 17 C 4.556555 4.744594 5.030471 5.549722 4.103114 18 H 5.005659 4.965762 5.587989 5.982768 4.686918 19 H 5.123362 5.406704 5.675864 6.325513 4.399272 20 H 4.909975 5.185683 5.090994 5.521804 4.608340 21 C 3.627639 3.834514 3.166562 3.091437 4.188606 22 H 3.566751 3.779032 2.775819 2.407497 4.395962 23 H 3.066124 3.074892 3.017172 3.031644 3.615452 24 H 4.661223 4.763351 4.227723 4.047583 5.189500 6 7 8 9 10 6 H 0.000000 7 H 1.809822 0.000000 8 C 3.871803 2.655384 0.000000 9 H 3.663999 2.081762 1.070999 0.000000 10 H 4.932062 3.691102 1.073975 1.808384 0.000000 11 C 2.551198 2.393473 2.963085 2.892002 3.746144 12 C 3.673497 2.998817 2.279281 2.429448 2.738100 13 H 2.581893 2.283890 3.537139 3.135013 4.349296 14 H 4.313059 3.262760 2.451705 2.300925 2.699466 15 O 2.697991 3.366066 3.974237 4.129083 4.731600 16 O 4.673829 4.251535 2.940929 3.468129 3.030799 17 C 4.010996 4.629373 5.083669 5.222975 5.682782 18 H 4.447544 5.367499 5.847070 6.082116 6.454480 19 H 4.188373 4.762232 5.591596 5.531888 6.234101 20 H 4.734148 5.038050 4.971783 5.201609 5.381616 21 C 4.787961 4.723653 3.327924 4.126255 3.441794 22 H 5.133849 4.877202 3.013228 3.982989 2.929536 23 H 4.045568 4.343471 3.508937 4.226177 3.909622 24 H 5.700773 5.743257 4.352061 5.139184 4.340245 11 12 13 14 15 11 C 0.000000 12 C 1.376385 0.000000 13 H 1.073595 2.103303 0.000000 14 H 2.111937 1.068970 2.394399 0.000000 15 O 1.415093 2.409031 2.105996 3.332720 0.000000 16 O 2.433868 1.393838 3.316316 2.035648 2.828776 17 C 2.394215 3.082223 2.812980 3.835492 1.451942 18 H 3.287900 4.003212 3.754117 4.840398 2.038359 19 H 2.691693 3.524823 2.681505 4.063246 2.095867 20 H 2.652387 2.830159 3.192690 3.490038 2.089709 21 C 3.111825 2.475014 4.158921 3.331884 2.988855 22 H 3.734932 2.949641 4.769584 3.674045 3.813093 23 H 2.790521 2.657249 3.853600 3.680786 2.309806 24 H 3.918724 3.291188 4.924596 4.058383 3.588960 16 17 18 19 20 16 O 0.000000 17 C 3.151335 0.000000 18 H 3.885391 1.079304 0.000000 19 H 3.862489 1.084091 1.766163 0.000000 20 H 2.535265 1.079512 1.772801 1.767457 0.000000 21 C 1.446627 3.459885 3.838956 4.418007 3.002718 22 H 2.081428 4.478824 4.859220 5.411619 4.060139 23 H 2.090672 3.000498 3.225023 4.008093 2.877902 24 H 2.024522 3.668322 3.879510 4.659826 3.024818 21 22 23 24 21 C 0.000000 22 H 1.079550 0.000000 23 H 1.075209 1.767694 0.000000 24 H 1.079758 1.761050 1.768967 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.700721 1.012668 0.904097 2 1 0 1.571148 1.218051 1.949368 3 6 0 2.156993 -0.249442 0.522220 4 1 0 2.406965 -0.952971 1.294115 5 6 0 1.143848 1.858882 -0.019838 6 1 0 0.641163 2.749283 0.305149 7 1 0 1.532964 1.895849 -1.018405 8 6 0 2.040747 -0.698245 -0.765631 9 1 0 2.106725 -0.021088 -1.592760 10 1 0 2.258437 -1.723215 -1.001153 11 6 0 -0.546684 0.745409 -0.735103 12 6 0 -0.210835 -0.542953 -1.084046 13 1 0 -0.652358 1.465870 -1.524011 14 1 0 -0.008427 -0.764626 -2.110003 15 8 0 -1.380031 0.964022 0.387497 16 8 0 -0.716692 -1.662769 -0.426090 17 6 0 -2.776012 0.656073 0.133450 18 1 0 -3.299140 0.830197 1.061306 19 1 0 -3.177166 1.307302 -0.634815 20 1 0 -2.884841 -0.373412 -0.172592 21 6 0 -0.540189 -1.838488 0.998936 22 1 0 0.414298 -2.300776 1.200609 23 1 0 -0.615950 -0.899801 1.517783 24 1 0 -1.331572 -2.504110 1.309640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7306602 1.1749216 0.9054745 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.3516042096 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083913498 A.U. after 10 cycles Convg = 0.3172D-08 -V/T = 2.0025 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 -0.000169564 0.000056765 -0.000000394 2 1 0.000016562 0.000025524 -0.000052639 3 6 -0.000032054 -0.000229355 -0.000034714 4 1 0.000018659 0.000015607 -0.000042745 5 6 0.000086742 -0.000105931 0.000085266 6 1 -0.000046329 0.000027713 -0.000042980 7 1 0.000009785 0.000043940 0.000023329 8 6 0.000028605 0.000357341 -0.000030639 9 1 -0.000013965 -0.000087686 0.000146816 10 1 0.000051717 -0.000089969 0.000145854 11 6 0.000392065 0.000178222 0.000296379 12 6 -0.000293945 -0.000090868 -0.000174026 13 1 0.000133024 -0.000008739 -0.000084165 14 1 0.000018980 -0.000026937 -0.000071676 15 8 -0.000162310 -0.000410150 -0.000186749 16 8 -0.000038219 0.000325259 -0.000114079 17 6 0.000040444 -0.000025885 0.000127424 18 1 0.000011326 -0.000039135 -0.000032215 19 1 -0.000028038 0.000016949 -0.000012523 20 1 0.000042712 -0.000109374 0.000037290 21 6 0.000034289 0.000000988 0.000050482 22 1 0.000006908 -0.000000591 0.000004215 23 1 -0.000181583 0.000142862 0.000012506 24 1 0.000074189 0.000033449 -0.000050016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410150 RMS 0.000129119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000463554 RMS 0.000099778 Search for a saddle point. Step number 98 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04643 0.00140 0.00260 0.00403 0.00516 Eigenvalues --- 0.00642 0.01167 0.01352 0.01547 0.01708 Eigenvalues --- 0.01819 0.02013 0.02131 0.02429 0.02739 Eigenvalues --- 0.03008 0.03431 0.03710 0.04509 0.05051 Eigenvalues --- 0.06127 0.06774 0.07104 0.07866 0.08359 Eigenvalues --- 0.09020 0.09552 0.09724 0.10505 0.10698 Eigenvalues --- 0.11218 0.12218 0.12544 0.13106 0.14061 Eigenvalues --- 0.14593 0.14975 0.15515 0.16284 0.17591 Eigenvalues --- 0.20963 0.22127 0.27661 0.29937 0.30090 Eigenvalues --- 0.30374 0.30834 0.31091 0.32257 0.33403 Eigenvalues --- 0.34263 0.34831 0.37676 0.37815 0.39437 Eigenvalues --- 0.39780 0.39946 0.40255 0.40518 0.41068 Eigenvalues --- 0.41974 0.44047 0.46224 0.48875 0.67240 Eigenvalues --- 2.03397 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.44829 -0.33796 -0.30140 -0.24519 -0.22364 D6 D10 D18 D53 D57 1 -0.20952 -0.15944 0.15332 0.14726 -0.14645 RFO step: Lambda0=1.192654787D-09 Lambda=-4.25075185D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00459975 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02788 0.00000 0.00000 -0.00002 -0.00002 2.02786 R2 2.63679 0.00003 0.00000 0.00022 0.00022 2.63701 R3 2.59095 0.00002 0.00000 -0.00023 -0.00023 2.59072 R4 2.02938 0.00000 0.00000 -0.00001 -0.00001 2.02937 R5 2.58658 0.00005 0.00000 -0.00004 -0.00004 2.58654 R6 2.02749 -0.00001 0.00000 0.00027 0.00027 2.02777 R7 2.02643 0.00002 0.00000 -0.00008 -0.00008 2.02635 R8 4.05712 0.00000 0.00000 -0.00019 -0.00019 4.05693 R9 4.48918 -0.00002 0.00000 -0.00106 -0.00107 4.48812 R10 4.82107 0.00006 0.00000 -0.00044 -0.00044 4.82062 R11 4.52301 0.00000 0.00000 0.00147 0.00146 4.52447 R12 2.02389 0.00002 0.00000 0.00004 0.00004 2.02393 R13 2.02952 0.00004 0.00000 0.00014 0.00014 2.02966 R14 4.30722 -0.00006 0.00000 0.00254 0.00254 4.30976 R15 4.63305 -0.00002 0.00000 0.00399 0.00399 4.63704 R16 6.63093 0.00012 0.00000 -0.00922 -0.00922 6.62171 R17 4.59099 0.00007 0.00000 0.00205 0.00205 4.59304 R18 5.17426 0.00003 0.00000 0.00370 0.00371 5.17797 R19 2.60099 -0.00044 0.00000 -0.00044 -0.00045 2.60054 R20 2.02880 0.00001 0.00000 -0.00017 -0.00017 2.02863 R21 2.67414 -0.00010 0.00000 0.00000 0.00000 2.67414 R22 2.02006 0.00001 0.00000 -0.00018 -0.00017 2.01989 R23 2.63397 -0.00007 0.00000 0.00011 0.00011 2.63408 R24 2.74377 -0.00015 0.00000 0.00010 0.00010 2.74387 R25 2.73373 -0.00007 0.00000 0.00010 0.00011 2.73384 R26 2.03959 0.00000 0.00000 0.00002 0.00002 2.03961 R27 2.04864 0.00000 0.00000 -0.00002 -0.00002 2.04862 R28 2.03998 0.00007 0.00000 -0.00005 -0.00005 2.03993 R29 2.04005 0.00000 0.00000 0.00005 0.00005 2.04010 R30 2.03185 0.00007 0.00000 0.00006 0.00007 2.03192 R31 2.04045 0.00006 0.00000 0.00009 0.00009 2.04054 A1 2.07052 0.00000 0.00000 0.00016 0.00016 2.07068 A2 2.08200 0.00000 0.00000 -0.00013 -0.00013 2.08187 A3 2.10209 -0.00001 0.00000 -0.00007 -0.00007 2.10202 A4 2.06232 0.00001 0.00000 0.00014 0.00013 2.06245 A5 2.12506 0.00000 0.00000 -0.00020 -0.00020 2.12487 A6 2.07288 -0.00002 0.00000 0.00004 0.00004 2.07292 A7 2.09253 -0.00001 0.00000 -0.00011 -0.00011 2.09241 A8 2.09603 0.00008 0.00000 0.00059 0.00059 2.09662 A9 1.79695 -0.00007 0.00000 -0.00136 -0.00136 1.79558 A10 2.25452 -0.00006 0.00000 -0.00052 -0.00054 2.25398 A11 2.00807 -0.00004 0.00000 -0.00012 -0.00012 2.00794 A12 1.54562 0.00001 0.00000 -0.00278 -0.00277 1.54285 A13 1.25608 -0.00001 0.00000 0.00297 0.00298 1.25905 A14 2.11075 0.00005 0.00000 0.00005 0.00005 2.11081 A15 2.09677 -0.00001 0.00000 -0.00003 -0.00003 2.09674 A16 1.76501 -0.00002 0.00000 -0.00006 -0.00006 1.76495 A17 2.20905 -0.00001 0.00000 -0.00076 -0.00076 2.20829 A18 1.01321 -0.00006 0.00000 0.00002 0.00004 1.01325 A19 2.00597 -0.00007 0.00000 -0.00026 -0.00026 2.00571 A20 1.20802 0.00006 0.00000 -0.00113 -0.00113 1.20689 A21 2.19633 -0.00003 0.00000 0.00442 0.00442 2.20075 A22 1.59412 0.00000 0.00000 0.00213 0.00213 1.59626 A23 1.81456 0.00015 0.00000 -0.00360 -0.00360 1.81095 A24 0.85913 -0.00003 0.00000 0.00253 0.00253 0.86165 A25 1.28956 -0.00002 0.00000 0.00187 0.00187 1.29143 A26 1.95821 0.00015 0.00000 0.00006 0.00006 1.95827 A27 1.69037 0.00006 0.00000 0.00079 0.00080 1.69117 A28 0.74685 -0.00001 0.00000 -0.00005 -0.00004 0.74681 A29 2.38182 0.00013 0.00000 0.00055 0.00054 2.38236 A30 1.38813 -0.00002 0.00000 -0.00284 -0.00284 1.38530 A31 1.39934 0.00018 0.00000 0.00281 0.00282 1.40215 A32 1.78022 0.00017 0.00000 -0.00200 -0.00201 1.77821 A33 1.24083 -0.00002 0.00000 0.00184 0.00184 1.24268 A34 2.13096 0.00012 0.00000 0.00170 0.00170 2.13266 A35 2.05543 0.00005 0.00000 0.00092 0.00092 2.05635 A36 2.08222 -0.00046 0.00000 -0.00184 -0.00184 2.08038 A37 2.00568 0.00036 0.00000 0.00087 0.00086 2.00654 A38 1.84357 -0.00002 0.00000 -0.00010 -0.00011 1.84346 A39 1.81093 0.00013 0.00000 0.00056 0.00056 1.81149 A40 0.70540 -0.00001 0.00000 -0.00052 -0.00052 0.70488 A41 1.65568 0.00000 0.00000 0.00168 0.00168 1.65737 A42 1.22701 0.00002 0.00000 -0.00025 -0.00025 1.22676 A43 2.23652 0.00014 0.00000 -0.00014 -0.00014 2.23638 A44 2.23428 -0.00001 0.00000 -0.00053 -0.00054 2.23374 A45 1.33760 -0.00002 0.00000 0.00214 0.00214 1.33973 A46 1.53748 0.00016 0.00000 0.00009 0.00009 1.53757 A47 2.07560 0.00007 0.00000 0.00052 0.00052 2.07612 A48 2.14575 -0.00017 0.00000 -0.00143 -0.00143 2.14432 A49 1.93389 0.00005 0.00000 0.00038 0.00038 1.93427 A50 1.97646 -0.00046 0.00000 -0.00041 -0.00041 1.97605 A51 2.11566 -0.00001 0.00000 0.00058 0.00057 2.11623 A52 1.85602 0.00003 0.00000 0.00005 0.00005 1.85607 A53 1.93089 0.00005 0.00000 0.00002 0.00002 1.93092 A54 1.92708 -0.00017 0.00000 -0.00046 -0.00046 1.92662 A55 1.91024 0.00002 0.00000 -0.00001 -0.00001 1.91023 A56 1.92699 0.00002 0.00000 0.00005 0.00005 1.92704 A57 1.91204 0.00005 0.00000 0.00034 0.00034 1.91239 A58 1.92188 -0.00002 0.00000 -0.00016 -0.00016 1.92172 A59 1.93982 0.00003 0.00000 0.00041 0.00041 1.94023 A60 1.84306 -0.00006 0.00000 -0.00024 -0.00023 1.84283 A61 1.92410 0.00000 0.00000 -0.00009 -0.00008 1.92402 A62 1.90740 0.00002 0.00000 0.00017 0.00017 1.90757 A63 1.92589 0.00003 0.00000 -0.00011 -0.00011 1.92578 A64 1.24800 0.00003 0.00000 0.00114 0.00114 1.24914 D1 -0.05093 -0.00002 0.00000 0.00043 0.00043 -0.05050 D2 2.85934 -0.00007 0.00000 0.00032 0.00032 2.85966 D3 -2.93625 0.00005 0.00000 0.00063 0.00063 -2.93562 D4 -0.02598 -0.00001 0.00000 0.00052 0.00052 -0.02546 D5 0.06987 -0.00002 0.00000 0.00063 0.00063 0.07049 D6 2.75518 0.00002 0.00000 0.00148 0.00148 2.75666 D7 -1.83140 -0.00001 0.00000 0.00193 0.00192 -1.82947 D8 -1.94650 0.00003 0.00000 0.00587 0.00588 -1.94062 D9 2.95351 -0.00009 0.00000 0.00048 0.00047 2.95399 D10 -0.64435 -0.00005 0.00000 0.00133 0.00133 -0.64303 D11 1.05225 -0.00008 0.00000 0.00177 0.00177 1.05402 D12 0.93715 -0.00003 0.00000 0.00572 0.00572 0.94287 D13 0.57767 0.00008 0.00000 -0.00017 -0.00017 0.57750 D14 -2.97610 -0.00001 0.00000 -0.00089 -0.00089 -2.97700 D15 -1.00395 0.00001 0.00000 0.00001 0.00001 -1.00394 D16 -0.92255 -0.00004 0.00000 0.00174 0.00174 -0.92081 D17 -1.43843 0.00016 0.00000 -0.00562 -0.00562 -1.44405 D18 -2.79659 0.00003 0.00000 -0.00027 -0.00027 -2.79686 D19 -0.06718 -0.00006 0.00000 -0.00100 -0.00100 -0.06818 D20 1.90497 -0.00004 0.00000 -0.00009 -0.00009 1.90488 D21 1.98637 -0.00009 0.00000 0.00164 0.00164 1.98801 D22 1.47049 0.00011 0.00000 -0.00572 -0.00572 1.46477 D23 -0.85708 0.00002 0.00000 -0.00599 -0.00599 -0.86307 D24 1.33419 -0.00042 0.00000 -0.00765 -0.00765 1.32654 D25 0.91430 0.00002 0.00000 -0.00425 -0.00425 0.91005 D26 -1.36388 0.00015 0.00000 -0.00282 -0.00282 -1.36670 D27 1.40549 -0.00016 0.00000 0.00108 0.00108 1.40657 D28 -0.87270 -0.00002 0.00000 0.00250 0.00251 -0.87019 D29 -2.35170 0.00007 0.00000 -0.00991 -0.00991 -2.36161 D30 2.05918 0.00003 0.00000 -0.00810 -0.00811 2.05107 D31 -0.30898 -0.00002 0.00000 -0.00788 -0.00788 -0.31685 D32 1.36678 -0.00011 0.00000 -0.00343 -0.00343 1.36335 D33 1.21497 -0.00008 0.00000 -0.00402 -0.00402 1.21095 D34 -0.04307 -0.00002 0.00000 0.00570 0.00570 -0.03736 D35 -0.46445 -0.00003 0.00000 0.00507 0.00507 -0.45938 D36 -0.02114 -0.00003 0.00000 0.00760 0.00760 -0.01354 D37 -1.68890 -0.00005 0.00000 0.00448 0.00448 -1.68443 D38 2.02331 0.00003 0.00000 0.00542 0.00542 2.02873 D39 -0.11763 -0.00006 0.00000 0.00881 0.00882 -0.10881 D40 -0.53901 -0.00007 0.00000 0.00818 0.00818 -0.53083 D41 -0.09571 -0.00006 0.00000 0.01072 0.01072 -0.08499 D42 -1.76347 -0.00009 0.00000 0.00759 0.00759 -1.75588 D43 1.94875 -0.00001 0.00000 0.00853 0.00853 1.95728 D44 0.40697 0.00001 0.00000 0.00448 0.00447 0.41145 D45 -0.01441 0.00001 0.00000 0.00384 0.00384 -0.01056 D46 0.42890 0.00001 0.00000 0.00638 0.00637 0.43527 D47 -1.23886 -0.00001 0.00000 0.00325 0.00325 -1.23561 D48 2.47335 0.00006 0.00000 0.00419 0.00419 2.47754 D49 1.71221 0.00008 0.00000 0.00566 0.00565 1.71786 D50 1.29083 0.00007 0.00000 0.00502 0.00502 1.29585 D51 1.73413 0.00007 0.00000 0.00756 0.00755 1.74169 D52 0.06637 0.00005 0.00000 0.00443 0.00443 0.07080 D53 -2.50460 0.00013 0.00000 0.00537 0.00537 -2.49923 D54 -2.00014 0.00010 0.00000 0.00583 0.00583 -1.99431 D55 -2.42152 0.00009 0.00000 0.00520 0.00520 -2.41632 D56 -1.97822 0.00009 0.00000 0.00774 0.00773 -1.97049 D57 2.63720 0.00007 0.00000 0.00461 0.00461 2.64181 D58 0.06624 0.00014 0.00000 0.00555 0.00555 0.07178 D59 2.86774 0.00005 0.00000 -0.00164 -0.00164 2.86610 D60 2.55283 -0.00005 0.00000 -0.00366 -0.00365 2.54918 D61 2.70976 0.00022 0.00000 0.00181 0.00181 2.71157 D62 -1.31669 0.00006 0.00000 -0.00185 -0.00186 -1.31854 D63 1.26969 -0.00001 0.00000 -0.00163 -0.00163 1.26806 D64 1.08249 -0.00002 0.00000 -0.00798 -0.00798 1.07452 D65 1.26240 -0.00005 0.00000 -0.00654 -0.00655 1.25585 D66 1.36465 0.00002 0.00000 -0.00891 -0.00891 1.35574 D67 -0.99943 0.00000 0.00000 -0.00741 -0.00740 -1.00683 D68 2.67242 0.00006 0.00000 -0.00663 -0.00663 2.66580 D69 3.11103 -0.00011 0.00000 -0.00291 -0.00291 3.10812 D70 -1.09938 -0.00004 0.00000 -0.00288 -0.00288 -1.10226 D71 1.02025 -0.00006 0.00000 -0.00274 -0.00274 1.01751 D72 -1.48737 0.00000 0.00000 0.00346 0.00346 -1.48391 D73 0.64997 0.00000 0.00000 0.00352 0.00352 0.65349 D74 2.73861 0.00002 0.00000 0.00347 0.00347 2.74209 D75 -1.04857 0.00003 0.00000 -0.00292 -0.00291 -1.05148 D76 1.08749 0.00002 0.00000 -0.00289 -0.00289 1.08460 D77 -3.08716 0.00007 0.00000 -0.00281 -0.00281 -3.08996 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.019919 0.001800 NO RMS Displacement 0.004601 0.001200 NO Predicted change in Energy=-2.127453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226793 1.461731 0.022168 2 1 0 -2.226376 1.495247 -0.366741 3 6 0 -0.427579 0.358854 -0.281449 4 1 0 -0.860944 -0.438636 -0.855433 5 6 0 -0.668505 2.603623 0.535881 6 1 0 -1.253504 3.500535 0.604877 7 1 0 0.147171 2.539204 1.228954 8 6 0 0.929978 0.383845 -0.108647 9 1 0 1.373592 0.947984 0.686360 10 1 0 1.536744 -0.416732 -0.488774 11 6 0 0.703191 3.200270 -1.004038 12 6 0 1.507184 2.161820 -1.415129 13 1 0 1.118460 3.914252 -0.318329 14 1 0 2.483970 2.064892 -0.992051 15 8 0 -0.261585 3.722055 -1.898153 16 8 0 1.474696 1.647030 -2.710074 17 6 0 0.312947 4.561744 -2.934068 18 1 0 -0.506633 4.868138 -3.566000 19 1 0 0.780967 5.437866 -2.499786 20 1 0 1.042331 4.007937 -3.505546 21 6 0 0.252384 1.121989 -3.278562 22 1 0 0.122985 0.089455 -2.991140 23 1 0 -0.599078 1.702837 -2.972327 24 1 0 0.381542 1.180900 -4.348995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073098 0.000000 3 C 1.395445 2.129399 0.000000 4 H 2.124953 2.417256 1.073896 0.000000 5 C 1.370950 2.114282 2.401055 3.350840 0.000000 6 H 2.120610 2.431400 3.367178 4.219440 1.073049 7 H 2.122513 3.044638 2.713961 3.772068 1.072301 8 C 2.414666 3.356248 1.368738 2.107502 2.810335 9 H 2.732597 3.790553 2.127897 3.048440 2.633238 10 H 3.380358 4.222752 2.122046 2.425660 3.877575 11 C 2.792930 3.449002 3.142359 3.963614 2.146832 12 C 3.167109 3.934833 2.877364 3.561412 2.955547 13 H 3.410427 4.128179 3.877171 4.811876 2.375009 14 H 3.893868 4.785694 3.448570 4.180283 3.544420 15 O 3.119026 3.341302 3.735292 4.331033 2.709427 16 O 3.846756 4.383170 3.343092 3.639356 4.005572 17 C 4.551946 4.737376 5.024844 5.540988 4.103417 18 H 4.999719 4.956729 5.579262 5.969469 4.688247 19 H 5.118692 5.397985 5.672563 6.319260 4.398770 20 H 4.906818 5.181713 5.086378 5.515212 4.607840 21 C 3.632934 3.842170 3.166608 3.089757 4.194431 22 H 3.575622 3.792522 2.778151 2.410029 4.403110 23 H 3.069065 3.079004 3.012727 3.022535 3.622673 24 H 4.666120 4.770576 4.227927 4.046188 5.195070 6 7 8 9 10 6 H 0.000000 7 H 1.809840 0.000000 8 C 3.871752 2.654720 0.000000 9 H 3.663848 2.080985 1.071019 0.000000 10 H 4.932194 3.690402 1.074051 1.808317 0.000000 11 C 2.550964 2.394247 2.964019 2.894767 3.747401 12 C 3.673415 2.997204 2.280627 2.430534 2.740061 13 H 2.578698 2.286535 3.541648 3.142171 4.354473 14 H 4.310448 3.258598 2.453816 2.301626 2.703513 15 O 2.701505 3.368236 3.970617 4.129041 4.727567 16 O 4.676265 4.251381 2.942750 3.469099 3.032678 17 C 4.012986 4.631296 5.081198 5.224148 5.679997 18 H 4.452456 5.370566 5.841748 6.081563 6.447833 19 H 4.187034 4.765232 5.593110 5.537307 6.236320 20 H 4.735387 5.037259 4.968459 5.200492 5.378015 21 C 4.796486 4.726232 3.324507 4.124074 3.435136 22 H 5.144077 4.879657 3.007768 3.978077 2.918351 23 H 4.056646 4.348236 3.504057 4.224596 3.901582 24 H 5.709196 5.745732 4.349325 5.137432 4.334538 11 12 13 14 15 11 C 0.000000 12 C 1.376147 0.000000 13 H 1.073506 2.103591 0.000000 14 H 2.111967 1.068878 2.395548 0.000000 15 O 1.415095 2.407528 2.106492 3.332459 0.000000 16 O 2.432762 1.393896 3.314761 2.035890 2.824821 17 C 2.393933 3.081074 2.812506 3.836541 1.451994 18 H 3.287720 4.000733 3.754756 4.840156 2.038447 19 H 2.692610 3.526521 2.682173 4.068223 2.095921 20 H 2.650450 2.827380 3.189502 3.488754 2.089411 21 C 3.113830 2.475511 4.160505 3.331243 2.988317 22 H 3.736627 2.948646 4.771159 3.670553 3.812912 23 H 2.795062 2.659299 3.857978 3.682087 2.311924 24 H 3.920465 3.291936 4.925497 4.058414 3.588552 16 17 18 19 20 16 O 0.000000 17 C 3.145694 0.000000 18 H 3.877345 1.079317 0.000000 19 H 3.859523 1.084082 1.766159 0.000000 20 H 2.528555 1.079487 1.772820 1.767643 0.000000 21 C 1.446684 3.457494 3.833061 4.417317 3.000706 22 H 2.081385 4.476686 4.854142 5.411088 4.057624 23 H 2.091036 3.001101 3.221820 4.009771 2.879589 24 H 2.024432 3.665628 3.872680 4.658420 3.023274 21 22 23 24 21 C 0.000000 22 H 1.079575 0.000000 23 H 1.075245 1.767691 0.000000 24 H 1.079805 1.761214 1.768968 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.702158 1.011167 0.903223 2 1 0 1.570858 1.220605 1.947462 3 6 0 2.153645 -0.254324 0.526448 4 1 0 2.398110 -0.956772 1.301080 5 6 0 1.151328 1.856752 -0.024719 6 1 0 0.652233 2.750785 0.296286 7 1 0 1.541723 1.888235 -1.022932 8 6 0 2.038789 -0.706286 -0.760402 9 1 0 2.110038 -0.031843 -1.589337 10 1 0 2.253109 -1.732824 -0.992507 11 6 0 -0.543865 0.747917 -0.735843 12 6 0 -0.212505 -0.541169 -1.085470 13 1 0 -0.649592 1.469284 -1.523794 14 1 0 -0.009057 -0.763084 -2.111074 15 8 0 -1.373901 0.966333 0.389246 16 8 0 -0.725840 -1.658553 -0.429050 17 6 0 -2.771347 0.663244 0.137122 18 1 0 -3.291717 0.833684 1.067225 19 1 0 -3.172827 1.319557 -0.626620 20 1 0 -2.883078 -0.364396 -0.173948 21 6 0 -0.546665 -1.840604 0.994905 22 1 0 0.405937 -2.308675 1.192241 23 1 0 -0.616171 -0.903692 1.517894 24 1 0 -1.340864 -2.503283 1.304876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7298164 1.1762100 0.9057772 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4077250148 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083915474 A.U. after 11 cycles Convg = 0.4260D-08 -V/T = 2.0025 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 -0.000164697 -0.000027769 0.000006215 2 1 0.000023918 0.000008812 -0.000046799 3 6 0.000015293 -0.000149313 -0.000027361 4 1 0.000000266 0.000016234 -0.000024892 5 6 -0.000037987 0.000049599 0.000042923 6 1 -0.000012208 -0.000063047 -0.000035158 7 1 0.000036077 0.000031392 0.000024481 8 6 0.000041669 0.000221410 -0.000039575 9 1 -0.000016189 -0.000052280 0.000087335 10 1 0.000029732 -0.000039689 0.000135772 11 6 0.000343609 0.000146500 0.000157084 12 6 -0.000309819 -0.000040110 -0.000144901 13 1 0.000083483 0.000020406 0.000010863 14 1 0.000086567 -0.000011144 -0.000034857 15 8 -0.000100253 -0.000269393 -0.000070352 16 8 -0.000094656 0.000111327 -0.000208960 17 6 0.000025081 -0.000048607 0.000087532 18 1 0.000012762 -0.000030650 -0.000023663 19 1 -0.000020094 0.000015269 -0.000009226 20 1 0.000032609 -0.000055630 0.000022882 21 6 0.000084224 -0.000009302 0.000074460 22 1 -0.000012872 -0.000007105 -0.000019106 23 1 -0.000121871 0.000166631 0.000044187 24 1 0.000075357 0.000016457 -0.000008886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343609 RMS 0.000097619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000315025 RMS 0.000069159 Search for a saddle point. Step number 99 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04644 0.00168 0.00266 0.00398 0.00517 Eigenvalues --- 0.00652 0.01171 0.01391 0.01546 0.01713 Eigenvalues --- 0.01818 0.01990 0.02128 0.02419 0.02709 Eigenvalues --- 0.02963 0.03423 0.03705 0.04488 0.05051 Eigenvalues --- 0.06108 0.06774 0.07103 0.07866 0.08366 Eigenvalues --- 0.09005 0.09547 0.09705 0.10484 0.10696 Eigenvalues --- 0.11217 0.12210 0.12533 0.13106 0.14058 Eigenvalues --- 0.14591 0.14973 0.15510 0.16266 0.17568 Eigenvalues --- 0.20958 0.22125 0.27655 0.29914 0.30110 Eigenvalues --- 0.30368 0.30866 0.31094 0.32230 0.33400 Eigenvalues --- 0.34259 0.34751 0.37675 0.37809 0.39436 Eigenvalues --- 0.39779 0.39942 0.40250 0.40520 0.41065 Eigenvalues --- 0.41965 0.44033 0.46226 0.48714 0.67216 Eigenvalues --- 1.96029 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.44952 -0.33677 -0.30221 -0.24309 -0.22131 D6 D10 D18 D57 D53 1 -0.20919 -0.15977 0.15180 -0.14807 0.14736 RFO step: Lambda0=3.627568255D-08 Lambda=-9.17035664D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100421 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02786 -0.00001 0.00000 -0.00002 -0.00002 2.02784 R2 2.63701 0.00001 0.00000 -0.00012 -0.00012 2.63689 R3 2.59072 0.00006 0.00000 0.00021 0.00021 2.59093 R4 2.02937 0.00000 0.00000 0.00000 0.00000 2.02937 R5 2.58654 0.00003 0.00000 0.00000 0.00000 2.58654 R6 2.02777 -0.00008 0.00000 -0.00021 -0.00021 2.02756 R7 2.02635 0.00004 0.00000 0.00009 0.00009 2.02644 R8 4.05693 0.00002 0.00000 -0.00127 -0.00127 4.05566 R9 4.48812 0.00000 0.00000 0.00031 0.00031 4.48843 R10 4.82062 0.00004 0.00000 -0.00124 -0.00124 4.81938 R11 4.52447 0.00000 0.00000 -0.00067 -0.00067 4.52380 R12 2.02393 0.00001 0.00000 -0.00003 -0.00003 2.02391 R13 2.02966 0.00000 0.00000 -0.00007 -0.00007 2.02959 R14 4.30976 -0.00004 0.00000 0.00041 0.00041 4.31017 R15 4.63704 0.00000 0.00000 0.00033 0.00033 4.63737 R16 6.62171 0.00007 0.00000 0.00119 0.00119 6.62290 R17 4.59304 0.00005 0.00000 0.00013 0.00013 4.59318 R18 5.17797 0.00002 0.00000 0.00124 0.00124 5.17921 R19 2.60054 -0.00026 0.00000 0.00018 0.00018 2.60072 R20 2.02863 0.00006 0.00000 0.00015 0.00015 2.02878 R21 2.67414 -0.00011 0.00000 0.00000 0.00000 2.67414 R22 2.01989 0.00007 0.00000 0.00018 0.00018 2.02006 R23 2.63408 0.00004 0.00000 0.00018 0.00018 2.63426 R24 2.74387 -0.00010 0.00000 0.00000 0.00000 2.74387 R25 2.73384 -0.00015 0.00000 -0.00015 -0.00015 2.73368 R26 2.03961 0.00000 0.00000 -0.00001 -0.00001 2.03961 R27 2.04862 0.00000 0.00000 0.00001 0.00001 2.04863 R28 2.03993 0.00004 0.00000 -0.00003 -0.00003 2.03990 R29 2.04010 0.00000 0.00000 0.00000 0.00000 2.04010 R30 2.03192 0.00009 0.00000 0.00012 0.00012 2.03204 R31 2.04054 0.00002 0.00000 -0.00006 -0.00006 2.04047 A1 2.07068 -0.00001 0.00000 0.00000 0.00000 2.07069 A2 2.08187 0.00002 0.00000 0.00007 0.00007 2.08194 A3 2.10202 -0.00003 0.00000 -0.00014 -0.00014 2.10188 A4 2.06245 -0.00002 0.00000 -0.00007 -0.00007 2.06238 A5 2.12487 0.00003 0.00000 0.00013 0.00013 2.12499 A6 2.07292 -0.00002 0.00000 -0.00008 -0.00008 2.07283 A7 2.09241 -0.00001 0.00000 -0.00006 -0.00006 2.09236 A8 2.09662 0.00005 0.00000 -0.00021 -0.00021 2.09641 A9 1.79558 -0.00005 0.00000 0.00026 0.00026 1.79584 A10 2.25398 -0.00003 0.00000 0.00019 0.00019 2.25418 A11 2.00794 -0.00002 0.00000 0.00005 0.00005 2.00799 A12 1.54285 0.00002 0.00000 0.00027 0.00027 1.54312 A13 1.25905 -0.00002 0.00000 0.00002 0.00002 1.25907 A14 2.11081 0.00003 0.00000 0.00007 0.00007 2.11088 A15 2.09674 -0.00001 0.00000 -0.00005 -0.00005 2.09669 A16 1.76495 -0.00002 0.00000 -0.00034 -0.00034 1.76461 A17 2.20829 0.00001 0.00000 -0.00026 -0.00026 2.20803 A18 1.01325 -0.00004 0.00000 -0.00046 -0.00046 1.01279 A19 2.00571 -0.00005 0.00000 -0.00005 -0.00005 2.00566 A20 1.20689 0.00004 0.00000 0.00020 0.00020 1.20710 A21 2.20075 -0.00003 0.00000 -0.00087 -0.00087 2.19988 A22 1.59626 0.00000 0.00000 0.00013 0.00013 1.59639 A23 1.81095 0.00012 0.00000 0.00121 0.00121 1.81216 A24 0.86165 -0.00004 0.00000 -0.00035 -0.00035 0.86130 A25 1.29143 -0.00001 0.00000 -0.00033 -0.00033 1.29110 A26 1.95827 0.00011 0.00000 0.00026 0.00026 1.95852 A27 1.69117 0.00003 0.00000 -0.00028 -0.00028 1.69089 A28 0.74681 -0.00002 0.00000 0.00016 0.00016 0.74697 A29 2.38236 0.00008 0.00000 0.00026 0.00026 2.38262 A30 1.38530 -0.00003 0.00000 0.00091 0.00091 1.38621 A31 1.40215 0.00012 0.00000 -0.00058 -0.00058 1.40157 A32 1.77821 0.00012 0.00000 0.00054 0.00054 1.77875 A33 1.24268 -0.00002 0.00000 0.00046 0.00046 1.24313 A34 2.13266 0.00007 0.00000 -0.00030 -0.00030 2.13235 A35 2.05635 0.00006 0.00000 -0.00006 -0.00006 2.05628 A36 2.08038 -0.00031 0.00000 -0.00002 -0.00002 2.08036 A37 2.00654 0.00022 0.00000 -0.00034 -0.00034 2.00621 A38 1.84346 -0.00002 0.00000 -0.00027 -0.00027 1.84319 A39 1.81149 0.00009 0.00000 0.00020 0.00020 1.81169 A40 0.70488 -0.00001 0.00000 -0.00017 -0.00017 0.70471 A41 1.65737 0.00000 0.00000 -0.00058 -0.00058 1.65678 A42 1.22676 0.00001 0.00000 0.00028 0.00028 1.22705 A43 2.23638 0.00009 0.00000 0.00031 0.00031 2.23669 A44 2.23374 -0.00002 0.00000 -0.00041 -0.00041 2.23333 A45 1.33973 -0.00001 0.00000 -0.00033 -0.00033 1.33941 A46 1.53757 0.00011 0.00000 0.00054 0.00054 1.53812 A47 2.07612 0.00005 0.00000 0.00004 0.00004 2.07616 A48 2.14432 -0.00011 0.00000 0.00010 0.00010 2.14442 A49 1.93427 0.00003 0.00000 -0.00008 -0.00008 1.93419 A50 1.97605 -0.00032 0.00000 -0.00013 -0.00013 1.97591 A51 2.11623 -0.00004 0.00000 -0.00014 -0.00014 2.11610 A52 1.85607 0.00002 0.00000 0.00004 0.00004 1.85611 A53 1.93092 0.00003 0.00000 -0.00001 -0.00001 1.93091 A54 1.92662 -0.00009 0.00000 0.00001 0.00001 1.92663 A55 1.91023 0.00001 0.00000 -0.00002 -0.00002 1.91021 A56 1.92704 0.00001 0.00000 0.00006 0.00006 1.92710 A57 1.91239 0.00002 0.00000 -0.00008 -0.00008 1.91230 A58 1.92172 0.00002 0.00000 0.00027 0.00027 1.92199 A59 1.94023 0.00002 0.00000 -0.00018 -0.00018 1.94006 A60 1.84283 -0.00008 0.00000 -0.00007 -0.00007 1.84276 A61 1.92402 0.00000 0.00000 0.00014 0.00014 1.92416 A62 1.90757 0.00000 0.00000 -0.00014 -0.00014 1.90743 A63 1.92578 0.00004 0.00000 -0.00004 -0.00004 1.92574 A64 1.24914 0.00002 0.00000 0.00005 0.00005 1.24920 D1 -0.05050 -0.00002 0.00000 -0.00032 -0.00032 -0.05082 D2 2.85966 -0.00005 0.00000 -0.00046 -0.00046 2.85920 D3 -2.93562 0.00003 0.00000 -0.00004 -0.00004 -2.93566 D4 -0.02546 0.00000 0.00000 -0.00018 -0.00018 -0.02564 D5 0.07049 0.00000 0.00000 0.00056 0.00056 0.07105 D6 2.75666 0.00003 0.00000 0.00002 0.00002 2.75668 D7 -1.82947 -0.00001 0.00000 0.00039 0.00039 -1.82909 D8 -1.94062 0.00001 0.00000 -0.00001 -0.00001 -1.94063 D9 2.95399 -0.00005 0.00000 0.00027 0.00027 2.95425 D10 -0.64303 -0.00002 0.00000 -0.00028 -0.00028 -0.64331 D11 1.05402 -0.00006 0.00000 0.00009 0.00009 1.05411 D12 0.94287 -0.00004 0.00000 -0.00030 -0.00030 0.94256 D13 0.57750 0.00005 0.00000 -0.00027 -0.00027 0.57724 D14 -2.97700 -0.00002 0.00000 -0.00035 -0.00035 -2.97735 D15 -1.00394 0.00000 0.00000 0.00007 0.00007 -1.00387 D16 -0.92081 -0.00003 0.00000 -0.00045 -0.00045 -0.92126 D17 -1.44405 0.00012 0.00000 0.00100 0.00100 -1.44305 D18 -2.79686 0.00002 0.00000 -0.00041 -0.00041 -2.79727 D19 -0.06818 -0.00005 0.00000 -0.00049 -0.00049 -0.06867 D20 1.90488 -0.00003 0.00000 -0.00007 -0.00007 1.90481 D21 1.98801 -0.00006 0.00000 -0.00059 -0.00059 1.98742 D22 1.46477 0.00009 0.00000 0.00086 0.00086 1.46563 D23 -0.86307 0.00003 0.00000 0.00098 0.00098 -0.86209 D24 1.32654 -0.00027 0.00000 0.00092 0.00092 1.32746 D25 0.91005 0.00001 0.00000 0.00094 0.00094 0.91099 D26 -1.36670 0.00010 0.00000 0.00085 0.00085 -1.36585 D27 1.40657 -0.00012 0.00000 -0.00012 -0.00012 1.40644 D28 -0.87019 -0.00003 0.00000 -0.00021 -0.00021 -0.87040 D29 -2.36161 0.00008 0.00000 0.00131 0.00131 -2.36030 D30 2.05107 0.00004 0.00000 0.00111 0.00111 2.05217 D31 -0.31685 0.00000 0.00000 0.00058 0.00058 -0.31627 D32 1.36335 -0.00006 0.00000 0.00025 0.00025 1.36360 D33 1.21095 -0.00004 0.00000 0.00028 0.00028 1.21123 D34 -0.03736 -0.00003 0.00000 -0.00116 -0.00116 -0.03852 D35 -0.45938 -0.00003 0.00000 -0.00096 -0.00096 -0.46033 D36 -0.01354 -0.00003 0.00000 -0.00165 -0.00165 -0.01519 D37 -1.68443 -0.00004 0.00000 -0.00095 -0.00095 -1.68538 D38 2.02873 0.00000 0.00000 -0.00106 -0.00106 2.02767 D39 -0.10881 -0.00006 0.00000 -0.00176 -0.00176 -0.11058 D40 -0.53083 -0.00006 0.00000 -0.00156 -0.00156 -0.53239 D41 -0.08499 -0.00006 0.00000 -0.00225 -0.00225 -0.08724 D42 -1.75588 -0.00007 0.00000 -0.00155 -0.00155 -1.75743 D43 1.95728 -0.00003 0.00000 -0.00166 -0.00166 1.95562 D44 0.41145 0.00001 0.00000 -0.00087 -0.00087 0.41057 D45 -0.01056 0.00000 0.00000 -0.00067 -0.00067 -0.01123 D46 0.43527 0.00000 0.00000 -0.00136 -0.00136 0.43391 D47 -1.23561 -0.00001 0.00000 -0.00067 -0.00067 -1.23628 D48 2.47754 0.00003 0.00000 -0.00077 -0.00077 2.47677 D49 1.71786 0.00004 0.00000 -0.00010 -0.00010 1.71776 D50 1.29585 0.00004 0.00000 0.00010 0.00010 1.29595 D51 1.74169 0.00004 0.00000 -0.00059 -0.00059 1.74110 D52 0.07080 0.00003 0.00000 0.00011 0.00011 0.07091 D53 -2.49923 0.00007 0.00000 0.00000 0.00000 -2.49923 D54 -1.99431 0.00007 0.00000 -0.00098 -0.00098 -1.99529 D55 -2.41632 0.00006 0.00000 -0.00078 -0.00078 -2.41710 D56 -1.97049 0.00006 0.00000 -0.00146 -0.00146 -1.97195 D57 2.64181 0.00005 0.00000 -0.00077 -0.00077 2.64104 D58 0.07178 0.00010 0.00000 -0.00088 -0.00088 0.07090 D59 2.86610 0.00003 0.00000 0.00143 0.00143 2.86753 D60 2.54918 -0.00003 0.00000 0.00161 0.00161 2.55078 D61 2.71157 0.00014 0.00000 0.00102 0.00102 2.71259 D62 -1.31854 0.00003 0.00000 0.00154 0.00154 -1.31701 D63 1.26806 0.00001 0.00000 0.00077 0.00077 1.26883 D64 1.07452 0.00000 0.00000 0.00043 0.00043 1.07494 D65 1.25585 -0.00002 0.00000 0.00003 0.00003 1.25588 D66 1.35574 0.00002 0.00000 0.00054 0.00054 1.35628 D67 -1.00683 0.00002 0.00000 0.00055 0.00055 -1.00628 D68 2.66580 0.00004 0.00000 0.00042 0.00042 2.66621 D69 3.10812 -0.00008 0.00000 0.00161 0.00161 3.10973 D70 -1.10226 -0.00004 0.00000 0.00160 0.00160 -1.10066 D71 1.01751 -0.00005 0.00000 0.00150 0.00150 1.01901 D72 -1.48391 -0.00001 0.00000 -0.00032 -0.00032 -1.48424 D73 0.65349 0.00001 0.00000 -0.00007 -0.00007 0.65342 D74 2.74209 0.00002 0.00000 -0.00026 -0.00026 2.74183 D75 -1.05148 0.00000 0.00000 0.00007 0.00007 -1.05141 D76 1.08460 0.00003 0.00000 0.00040 0.00040 1.08499 D77 -3.08996 0.00006 0.00000 0.00029 0.00029 -3.08967 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.005618 0.001800 NO RMS Displacement 0.001004 0.001200 YES Predicted change in Energy=-4.404484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226672 1.461118 0.021369 2 1 0 -2.225938 1.494201 -0.368358 3 6 0 -0.426839 0.358530 -0.281386 4 1 0 -0.859597 -0.439318 -0.855333 5 6 0 -0.668964 2.603433 0.535065 6 1 0 -1.254333 3.500004 0.603648 7 1 0 0.146215 2.539247 1.228816 8 6 0 0.930639 0.384070 -0.108038 9 1 0 1.373807 0.948869 0.686730 10 1 0 1.537747 -0.416610 -0.487298 11 6 0 0.702972 3.200356 -1.003598 12 6 0 1.507047 2.162061 -1.415232 13 1 0 1.118526 3.914396 -0.317996 14 1 0 2.484136 2.065224 -0.992594 15 8 0 -0.261662 3.722688 -1.897543 16 8 0 1.474096 1.647245 -2.710256 17 6 0 0.313441 4.561301 -2.934011 18 1 0 -0.506214 4.869653 -3.564886 19 1 0 0.783940 5.436304 -2.500136 20 1 0 1.040951 4.006037 -3.506431 21 6 0 0.251481 1.122574 -3.278226 22 1 0 0.121802 0.089983 -2.991140 23 1 0 -0.599640 1.703786 -2.971504 24 1 0 0.380203 1.181690 -4.348667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073086 0.000000 3 C 1.395384 2.129336 0.000000 4 H 2.124855 2.417133 1.073898 0.000000 5 C 1.371060 2.114411 2.401001 3.350803 0.000000 6 H 2.120582 2.431471 3.367030 4.219324 1.072939 7 H 2.122524 3.044699 2.713785 3.771894 1.072347 8 C 2.414699 3.356208 1.368739 2.107454 2.810317 9 H 2.732691 3.790615 2.127928 3.048461 2.633154 10 H 3.380328 4.222637 2.121989 2.425535 3.877558 11 C 2.792675 3.448624 3.142298 3.963690 2.146162 12 C 3.166760 3.934102 2.877194 3.561133 2.955248 13 H 3.410821 4.128597 3.877329 4.812123 2.375175 14 H 3.893990 4.785450 3.448535 4.179966 3.544777 15 O 3.119001 3.341098 3.735881 4.331977 2.708543 16 O 3.845851 4.381570 3.342715 3.638764 4.004885 17 C 4.551632 4.736889 5.024710 5.541039 4.102785 18 H 4.999840 4.956704 5.580135 5.970907 4.687412 19 H 5.118853 5.398520 5.672092 6.318982 4.398697 20 H 4.905518 5.179709 5.085237 5.513763 4.607038 21 C 3.631374 3.839667 3.166217 3.089403 4.193012 22 H 3.574018 3.789815 2.777749 2.409352 4.401916 23 H 3.067466 3.076547 3.012691 3.023021 3.620801 24 H 4.664477 4.767860 4.227491 4.045757 5.193548 6 7 8 9 10 6 H 0.000000 7 H 1.809813 0.000000 8 C 3.871646 2.654673 0.000000 9 H 3.663648 2.080900 1.071006 0.000000 10 H 4.932112 3.690325 1.074014 1.808245 0.000000 11 C 2.550308 2.393892 2.964006 2.894206 3.747780 12 C 3.673035 2.997520 2.280846 2.430604 2.740720 13 H 2.579071 2.286712 3.541552 3.141496 4.354540 14 H 4.310769 3.259637 2.453991 2.302001 2.703789 15 O 2.700174 3.367643 3.971182 4.128838 4.728684 16 O 4.675360 4.251496 2.943212 3.469482 3.033989 17 C 4.012393 4.630960 5.080976 5.223390 5.680221 18 H 4.451100 5.369919 5.842499 6.081387 6.449333 19 H 4.187755 4.764947 5.591845 5.535444 6.235090 20 H 4.734675 5.037320 4.967886 5.199969 5.377897 21 C 4.794642 4.725619 3.325167 4.124399 3.436981 22 H 5.142421 4.879295 3.008818 3.978936 2.920746 23 H 4.054224 4.347066 3.504689 4.224580 3.903303 24 H 5.707162 5.745087 4.349955 5.137770 4.336431 11 12 13 14 15 11 C 0.000000 12 C 1.376240 0.000000 13 H 1.073587 2.103700 0.000000 14 H 2.112152 1.068972 2.395706 0.000000 15 O 1.415093 2.407595 2.106333 3.332495 0.000000 16 O 2.432995 1.393990 3.315013 2.035989 2.825035 17 C 2.393825 3.080217 2.812504 3.835546 1.451992 18 H 3.287686 4.000661 3.754276 4.839803 2.038471 19 H 2.691774 3.524283 2.681396 4.065406 2.095921 20 H 2.650948 2.826766 3.190695 3.488397 2.089404 21 C 3.113673 2.475425 4.160409 3.331284 2.988344 22 H 3.736644 2.948881 4.771299 3.671020 3.813076 23 H 2.794491 2.658972 3.857460 3.681901 2.311621 24 H 3.920290 3.291799 4.925354 4.058373 3.588408 16 17 18 19 20 16 O 0.000000 17 C 3.144663 0.000000 18 H 3.877619 1.079314 0.000000 19 H 3.857128 1.084089 1.766150 0.000000 20 H 2.526937 1.079469 1.772842 1.767583 0.000000 21 C 1.446602 3.456467 3.833651 4.415565 2.998283 22 H 2.081504 4.475787 4.854774 5.409498 4.055347 23 H 2.090892 3.000086 3.222351 4.008513 2.877160 24 H 2.024286 3.664352 3.873127 4.656373 3.020411 21 22 23 24 21 C 0.000000 22 H 1.079574 0.000000 23 H 1.075310 1.767831 0.000000 24 H 1.079772 1.761100 1.768969 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.701696 1.010606 0.903684 2 1 0 1.569987 1.219011 1.948065 3 6 0 2.153867 -0.254267 0.525881 4 1 0 2.398696 -0.957171 1.299988 5 6 0 1.150429 1.856607 -0.023781 6 1 0 0.651070 2.750144 0.297830 7 1 0 1.541233 1.889055 -1.021852 8 6 0 2.039197 -0.705441 -0.761263 9 1 0 2.109715 -0.030431 -1.589780 10 1 0 2.254449 -1.731587 -0.994068 11 6 0 -0.543774 0.748155 -0.735834 12 6 0 -0.212505 -0.541066 -1.085417 13 1 0 -0.649845 1.469399 -1.523961 14 1 0 -0.009359 -0.763181 -2.111135 15 8 0 -1.374221 0.966654 0.388934 16 8 0 -0.725492 -1.658519 -0.428645 17 6 0 -2.771266 0.661859 0.136652 18 1 0 -3.292388 0.834070 1.066003 19 1 0 -3.172785 1.316055 -0.628892 20 1 0 -2.881982 -0.366555 -0.172155 21 6 0 -0.546184 -1.839924 0.995293 22 1 0 0.406406 -2.307844 1.193036 23 1 0 -0.615977 -0.902673 1.517770 24 1 0 -1.340279 -2.502547 1.305537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7302792 1.1762104 0.9059725 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4332646337 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083916162 A.U. after 10 cycles Convg = 0.2020D-08 -V/T = 2.0025 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 -0.000114952 -0.000011364 0.000007298 2 1 0.000007601 0.000007717 -0.000026697 3 6 -0.000055668 -0.000152736 -0.000055890 4 1 0.000000790 0.000004251 -0.000010936 5 6 0.000056679 -0.000033477 0.000024758 6 1 -0.000044643 0.000011444 -0.000037588 7 1 -0.000000252 0.000035444 0.000024100 8 6 0.000078368 0.000296902 -0.000053772 9 1 -0.000019471 -0.000057973 0.000109361 10 1 0.000049078 -0.000048830 0.000108017 11 6 0.000315759 0.000161819 0.000199950 12 6 -0.000219802 -0.000155905 -0.000111547 13 1 0.000086385 -0.000036588 -0.000009137 14 1 0.000020251 0.000004540 -0.000068218 15 8 -0.000110900 -0.000256281 -0.000123503 16 8 -0.000053338 0.000156330 -0.000086126 17 6 0.000019872 -0.000017448 0.000081780 18 1 0.000010149 -0.000035523 -0.000027338 19 1 -0.000028319 0.000018175 -0.000008827 20 1 0.000035101 -0.000055947 0.000026165 21 6 0.000001450 0.000026636 0.000042607 22 1 -0.000000503 0.000004753 0.000009736 23 1 -0.000102902 0.000114474 0.000025883 24 1 0.000069264 0.000019585 -0.000040079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315759 RMS 0.000093241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000304650 RMS 0.000065191 Search for a saddle point. Step number 100 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04699 0.00075 0.00270 0.00399 0.00505 Eigenvalues --- 0.00680 0.01216 0.01437 0.01549 0.01702 Eigenvalues --- 0.01810 0.01968 0.02134 0.02400 0.02697 Eigenvalues --- 0.02925 0.03447 0.03712 0.04445 0.05035 Eigenvalues --- 0.06096 0.06769 0.07100 0.07868 0.08374 Eigenvalues --- 0.08979 0.09546 0.09707 0.10470 0.10695 Eigenvalues --- 0.11216 0.12208 0.12533 0.13093 0.14057 Eigenvalues --- 0.14580 0.14972 0.15512 0.16255 0.17564 Eigenvalues --- 0.20950 0.22122 0.27611 0.29927 0.30125 Eigenvalues --- 0.30379 0.30878 0.31107 0.32223 0.33395 Eigenvalues --- 0.34245 0.34703 0.37657 0.37801 0.39436 Eigenvalues --- 0.39778 0.39938 0.40247 0.40521 0.41057 Eigenvalues --- 0.41959 0.44018 0.46227 0.48451 0.67168 Eigenvalues --- 1.88517 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.45250 -0.33394 -0.30459 -0.23415 -0.21674 D6 D10 D18 D57 D53 1 -0.20736 -0.16069 0.14986 -0.14978 0.14884 RFO step: Lambda0=1.241056977D-08 Lambda=-4.05012936D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00621205 RMS(Int)= 0.00001940 Iteration 2 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02784 0.00000 0.00000 0.00004 0.00004 2.02788 R2 2.63689 0.00000 0.00000 -0.00034 -0.00033 2.63657 R3 2.59093 0.00004 0.00000 0.00032 0.00032 2.59125 R4 2.02937 0.00000 0.00000 -0.00001 -0.00001 2.02936 R5 2.58654 0.00007 0.00000 0.00045 0.00045 2.58700 R6 2.02756 -0.00001 0.00000 0.00019 0.00020 2.02776 R7 2.02644 0.00001 0.00000 -0.00001 -0.00001 2.02643 R8 4.05566 0.00001 0.00000 -0.00267 -0.00268 4.05298 R9 4.48843 -0.00001 0.00000 0.00215 0.00215 4.49058 R10 4.81938 0.00004 0.00000 -0.00370 -0.00370 4.81569 R11 4.52380 0.00000 0.00000 -0.00197 -0.00197 4.52183 R12 2.02391 0.00002 0.00000 0.00002 0.00002 2.02393 R13 2.02959 0.00003 0.00000 0.00014 0.00014 2.02973 R14 4.31017 -0.00005 0.00000 0.00330 0.00330 4.31347 R15 4.63737 -0.00002 0.00000 -0.00099 -0.00100 4.63637 R16 6.62290 0.00008 0.00000 0.02372 0.02372 6.64662 R17 4.59318 0.00004 0.00000 0.00328 0.00328 4.59646 R18 5.17921 0.00001 0.00000 0.00570 0.00571 5.18492 R19 2.60072 -0.00026 0.00000 0.00081 0.00080 2.60152 R20 2.02878 0.00001 0.00000 -0.00005 -0.00005 2.02874 R21 2.67414 -0.00004 0.00000 0.00076 0.00076 2.67490 R22 2.02006 0.00001 0.00000 -0.00044 -0.00043 2.01963 R23 2.63426 -0.00004 0.00000 -0.00103 -0.00103 2.63323 R24 2.74387 -0.00009 0.00000 -0.00008 -0.00008 2.74379 R25 2.73368 -0.00008 0.00000 -0.00004 -0.00003 2.73365 R26 2.03961 0.00000 0.00000 -0.00001 -0.00001 2.03960 R27 2.04863 0.00000 0.00000 0.00004 0.00004 2.04867 R28 2.03990 0.00004 0.00000 -0.00002 -0.00002 2.03988 R29 2.04010 0.00000 0.00000 -0.00007 -0.00007 2.04002 R30 2.03204 0.00004 0.00000 -0.00043 -0.00043 2.03161 R31 2.04047 0.00005 0.00000 0.00011 0.00011 2.04059 A1 2.07069 -0.00001 0.00000 -0.00006 -0.00005 2.07063 A2 2.08194 0.00001 0.00000 0.00017 0.00017 2.08211 A3 2.10188 -0.00001 0.00000 -0.00040 -0.00041 2.10147 A4 2.06238 0.00000 0.00000 0.00004 0.00004 2.06242 A5 2.12499 0.00000 0.00000 -0.00013 -0.00013 2.12486 A6 2.07283 0.00000 0.00000 -0.00001 -0.00001 2.07283 A7 2.09236 -0.00001 0.00000 -0.00036 -0.00035 2.09201 A8 2.09641 0.00005 0.00000 -0.00077 -0.00077 2.09564 A9 1.79584 -0.00004 0.00000 0.00262 0.00261 1.79845 A10 2.25418 -0.00003 0.00000 0.00146 0.00143 2.25561 A11 2.00799 -0.00003 0.00000 0.00019 0.00018 2.00817 A12 1.54312 0.00001 0.00000 0.00276 0.00276 1.54588 A13 1.25907 -0.00002 0.00000 -0.00251 -0.00250 1.25657 A14 2.11088 0.00003 0.00000 -0.00024 -0.00024 2.11064 A15 2.09669 -0.00001 0.00000 -0.00046 -0.00046 2.09623 A16 1.76461 0.00000 0.00000 -0.00129 -0.00130 1.76331 A17 2.20803 0.00001 0.00000 -0.00081 -0.00083 2.20720 A18 1.01279 -0.00003 0.00000 -0.00132 -0.00130 1.01149 A19 2.00566 -0.00005 0.00000 0.00059 0.00059 2.00625 A20 1.20710 0.00005 0.00000 0.00266 0.00267 1.20976 A21 2.19988 -0.00003 0.00000 -0.00678 -0.00678 2.19310 A22 1.59639 0.00000 0.00000 -0.00089 -0.00088 1.59551 A23 1.81216 0.00012 0.00000 0.00712 0.00711 1.81927 A24 0.86130 -0.00003 0.00000 -0.00382 -0.00382 0.85748 A25 1.29110 -0.00002 0.00000 -0.00368 -0.00368 1.28742 A26 1.95852 0.00009 0.00000 0.00073 0.00071 1.95924 A27 1.69089 0.00004 0.00000 -0.00125 -0.00124 1.68965 A28 0.74697 -0.00001 0.00000 0.00059 0.00059 0.74756 A29 2.38262 0.00008 0.00000 0.00064 0.00061 2.38323 A30 1.38621 -0.00002 0.00000 0.00536 0.00536 1.39157 A31 1.40157 0.00012 0.00000 -0.00415 -0.00414 1.39743 A32 1.77875 0.00011 0.00000 0.00374 0.00373 1.78248 A33 1.24313 -0.00002 0.00000 -0.00066 -0.00066 1.24248 A34 2.13235 0.00007 0.00000 -0.00232 -0.00233 2.13002 A35 2.05628 0.00003 0.00000 -0.00136 -0.00136 2.05493 A36 2.08036 -0.00030 0.00000 0.00082 0.00082 2.08118 A37 2.00621 0.00024 0.00000 -0.00059 -0.00059 2.00562 A38 1.84319 -0.00001 0.00000 -0.00150 -0.00151 1.84168 A39 1.81169 0.00009 0.00000 0.00141 0.00142 1.81310 A40 0.70471 0.00000 0.00000 -0.00059 -0.00059 0.70412 A41 1.65678 0.00000 0.00000 -0.00433 -0.00434 1.65244 A42 1.22705 0.00002 0.00000 0.00078 0.00078 1.22783 A43 2.23669 0.00010 0.00000 0.00227 0.00227 2.23896 A44 2.23333 -0.00001 0.00000 -0.00192 -0.00194 2.23139 A45 1.33941 -0.00001 0.00000 -0.00385 -0.00385 1.33555 A46 1.53812 0.00011 0.00000 0.00343 0.00344 1.54156 A47 2.07616 0.00005 0.00000 -0.00031 -0.00031 2.07585 A48 2.14442 -0.00012 0.00000 0.00092 0.00092 2.14534 A49 1.93419 0.00004 0.00000 0.00040 0.00040 1.93459 A50 1.97591 -0.00026 0.00000 0.00103 0.00103 1.97694 A51 2.11610 -0.00002 0.00000 0.00094 0.00094 2.11703 A52 1.85611 0.00002 0.00000 -0.00018 -0.00018 1.85593 A53 1.93091 0.00003 0.00000 -0.00005 -0.00005 1.93086 A54 1.92663 -0.00009 0.00000 0.00077 0.00077 1.92740 A55 1.91021 0.00001 0.00000 -0.00009 -0.00009 1.91012 A56 1.92710 0.00001 0.00000 -0.00002 -0.00002 1.92708 A57 1.91230 0.00003 0.00000 -0.00042 -0.00042 1.91188 A58 1.92199 -0.00002 0.00000 -0.00054 -0.00054 1.92145 A59 1.94006 0.00003 0.00000 0.00080 0.00080 1.94086 A60 1.84276 -0.00006 0.00000 -0.00019 -0.00019 1.84257 A61 1.92416 -0.00001 0.00000 -0.00061 -0.00061 1.92355 A62 1.90743 0.00002 0.00000 0.00016 0.00016 1.90759 A63 1.92574 0.00004 0.00000 0.00040 0.00040 1.92614 A64 1.24920 0.00002 0.00000 -0.00226 -0.00225 1.24695 D1 -0.05082 -0.00002 0.00000 -0.00108 -0.00108 -0.05190 D2 2.85920 -0.00005 0.00000 -0.00153 -0.00154 2.85766 D3 -2.93566 0.00003 0.00000 0.00016 0.00016 -2.93550 D4 -0.02564 0.00000 0.00000 -0.00030 -0.00030 -0.02594 D5 0.07105 -0.00001 0.00000 0.00104 0.00104 0.07209 D6 2.75668 0.00000 0.00000 -0.00124 -0.00124 2.75544 D7 -1.82909 -0.00001 0.00000 0.00041 0.00041 -1.82868 D8 -1.94063 0.00001 0.00000 -0.00457 -0.00457 -1.94521 D9 2.95425 -0.00006 0.00000 -0.00024 -0.00025 2.95401 D10 -0.64331 -0.00004 0.00000 -0.00252 -0.00252 -0.64583 D11 1.05411 -0.00006 0.00000 -0.00087 -0.00088 1.05324 D12 0.94256 -0.00004 0.00000 -0.00585 -0.00585 0.93671 D13 0.57724 0.00006 0.00000 -0.00124 -0.00124 0.57600 D14 -2.97735 -0.00002 0.00000 -0.00142 -0.00142 -2.97876 D15 -1.00387 0.00001 0.00000 -0.00061 -0.00060 -1.00447 D16 -0.92126 -0.00003 0.00000 -0.00424 -0.00424 -0.92550 D17 -1.44305 0.00012 0.00000 0.00751 0.00751 -1.43554 D18 -2.79727 0.00003 0.00000 -0.00169 -0.00169 -2.79896 D19 -0.06867 -0.00005 0.00000 -0.00187 -0.00187 -0.07054 D20 1.90481 -0.00003 0.00000 -0.00106 -0.00106 1.90376 D21 1.98742 -0.00006 0.00000 -0.00469 -0.00469 1.98273 D22 1.46563 0.00009 0.00000 0.00706 0.00706 1.47268 D23 -0.86209 0.00002 0.00000 0.00829 0.00830 -0.85379 D24 1.32746 -0.00027 0.00000 0.00883 0.00884 1.33630 D25 0.91099 0.00001 0.00000 0.00768 0.00768 0.91867 D26 -1.36585 0.00011 0.00000 0.00662 0.00662 -1.35923 D27 1.40644 -0.00012 0.00000 -0.00033 -0.00033 1.40611 D28 -0.87040 -0.00002 0.00000 -0.00139 -0.00139 -0.87179 D29 -2.36030 0.00007 0.00000 0.01100 0.01101 -2.34929 D30 2.05217 0.00004 0.00000 0.00915 0.00913 2.06131 D31 -0.31627 0.00000 0.00000 0.00641 0.00643 -0.30984 D32 1.36360 -0.00007 0.00000 0.00194 0.00194 1.36554 D33 1.21123 -0.00004 0.00000 0.00238 0.00238 1.21361 D34 -0.03852 -0.00002 0.00000 -0.00912 -0.00912 -0.04765 D35 -0.46033 -0.00002 0.00000 -0.00724 -0.00723 -0.46756 D36 -0.01519 -0.00002 0.00000 -0.01269 -0.01268 -0.02787 D37 -1.68538 -0.00004 0.00000 -0.00575 -0.00574 -1.69112 D38 2.02767 0.00001 0.00000 -0.00791 -0.00791 2.01976 D39 -0.11058 -0.00005 0.00000 -0.01409 -0.01410 -0.12467 D40 -0.53239 -0.00005 0.00000 -0.01220 -0.01220 -0.54459 D41 -0.08724 -0.00005 0.00000 -0.01766 -0.01765 -0.10489 D42 -1.75743 -0.00007 0.00000 -0.01072 -0.01072 -1.76815 D43 1.95562 -0.00002 0.00000 -0.01288 -0.01288 1.94273 D44 0.41057 0.00001 0.00000 -0.00726 -0.00727 0.40331 D45 -0.01123 0.00000 0.00000 -0.00538 -0.00537 -0.01661 D46 0.43391 0.00000 0.00000 -0.01083 -0.01082 0.42309 D47 -1.23628 -0.00002 0.00000 -0.00389 -0.00389 -1.24017 D48 2.47677 0.00003 0.00000 -0.00605 -0.00605 2.47071 D49 1.71776 0.00004 0.00000 -0.00629 -0.00630 1.71147 D50 1.29595 0.00003 0.00000 -0.00440 -0.00440 1.29155 D51 1.74110 0.00003 0.00000 -0.00985 -0.00985 1.73125 D52 0.07091 0.00001 0.00000 -0.00291 -0.00292 0.06799 D53 -2.49923 0.00007 0.00000 -0.00508 -0.00508 -2.50431 D54 -1.99529 0.00007 0.00000 -0.00857 -0.00858 -2.00387 D55 -2.41710 0.00006 0.00000 -0.00669 -0.00668 -2.42378 D56 -1.97195 0.00006 0.00000 -0.01214 -0.01213 -1.98409 D57 2.64104 0.00004 0.00000 -0.00520 -0.00520 2.63584 D58 0.07090 0.00009 0.00000 -0.00736 -0.00736 0.06354 D59 2.86753 0.00002 0.00000 0.00344 0.00344 2.87096 D60 2.55078 -0.00004 0.00000 0.00545 0.00546 2.55624 D61 2.71259 0.00013 0.00000 -0.00073 -0.00072 2.71187 D62 -1.31701 0.00002 0.00000 0.00382 0.00381 -1.31319 D63 1.26883 -0.00001 0.00000 0.00134 0.00133 1.27016 D64 1.07494 0.00000 0.00000 0.00794 0.00794 1.08288 D65 1.25588 -0.00003 0.00000 0.00446 0.00445 1.26033 D66 1.35628 0.00003 0.00000 0.00918 0.00917 1.36545 D67 -1.00628 0.00002 0.00000 0.00813 0.00814 -0.99814 D68 2.66621 0.00006 0.00000 0.00635 0.00635 2.67256 D69 3.10973 -0.00009 0.00000 0.00476 0.00476 3.11449 D70 -1.10066 -0.00005 0.00000 0.00452 0.00452 -1.09613 D71 1.01901 -0.00006 0.00000 0.00447 0.00447 1.02348 D72 -1.48424 0.00000 0.00000 -0.00114 -0.00114 -1.48538 D73 0.65342 0.00000 0.00000 -0.00175 -0.00175 0.65167 D74 2.74183 0.00003 0.00000 -0.00095 -0.00095 2.74088 D75 -1.05141 0.00002 0.00000 0.00309 0.00310 -1.04831 D76 1.08499 0.00001 0.00000 0.00253 0.00253 1.08753 D77 -3.08967 0.00005 0.00000 0.00259 0.00259 -3.08708 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.024894 0.001800 NO RMS Displacement 0.006213 0.001200 NO Predicted change in Energy=-2.023659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225772 1.455497 0.018593 2 1 0 -2.223793 1.484335 -0.374705 3 6 0 -0.421794 0.354403 -0.277755 4 1 0 -0.850510 -0.447052 -0.849695 5 6 0 -0.672392 2.601527 0.529138 6 1 0 -1.260709 3.496679 0.592484 7 1 0 0.139799 2.541485 1.226748 8 6 0 0.935430 0.385247 -0.101410 9 1 0 1.374723 0.955832 0.691389 10 1 0 1.545595 -0.415873 -0.474998 11 6 0 0.703343 3.199309 -1.003814 12 6 0 1.506579 2.160616 -1.417494 13 1 0 1.120952 3.911001 -0.317058 14 1 0 2.484384 2.063949 -0.997059 15 8 0 -0.259618 3.726901 -1.897112 16 8 0 1.469676 1.643536 -2.710924 17 6 0 0.317363 4.564269 -2.933484 18 1 0 -0.502666 4.880142 -3.560133 19 1 0 0.795606 5.434788 -2.498999 20 1 0 1.038970 4.006192 -3.510600 21 6 0 0.243998 1.125673 -3.278499 22 1 0 0.108629 0.094196 -2.990186 23 1 0 -0.604067 1.711251 -2.972411 24 1 0 0.373416 1.182935 -4.349018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073108 0.000000 3 C 1.395211 2.129166 0.000000 4 H 2.124721 2.416977 1.073891 0.000000 5 C 1.371229 2.114686 2.400717 3.350633 0.000000 6 H 2.120611 2.431566 3.366748 4.219141 1.073045 7 H 2.122214 3.044468 2.713346 3.771430 1.072343 8 C 2.414670 3.356095 1.368979 2.107660 2.809729 9 H 2.732196 3.790144 2.128010 3.048718 2.631600 10 H 3.380256 4.222455 2.121991 2.425425 3.877171 11 C 2.794223 3.450368 3.144294 3.966631 2.144745 12 C 3.166273 3.931976 2.877504 3.560645 2.954944 13 H 3.413104 4.132717 3.876983 4.812794 2.376311 14 H 3.894486 4.784370 3.447580 4.177122 3.547323 15 O 3.124524 3.347358 3.744644 4.343744 2.706203 16 O 3.840712 4.373211 3.340634 3.635656 4.000526 17 C 4.556368 4.742448 5.032119 5.551526 4.101429 18 H 5.005832 4.963943 5.591320 5.987191 4.684338 19 H 5.124353 5.406983 5.676821 6.326606 4.399091 20 H 4.908188 5.180658 5.091236 5.521044 4.606661 21 C 3.624889 3.827616 3.169006 3.093622 4.185214 22 H 3.561814 3.770069 2.776029 2.407197 4.391167 23 H 3.065621 3.069703 3.022488 3.037257 3.613600 24 H 4.659154 4.757257 4.230130 4.049705 5.186764 6 7 8 9 10 6 H 0.000000 7 H 1.810003 0.000000 8 C 3.871114 2.654505 0.000000 9 H 3.662129 2.079891 1.071016 0.000000 10 H 4.931827 3.690280 1.074087 1.808654 0.000000 11 C 2.548352 2.392848 2.964311 2.890961 3.749477 12 C 3.671915 3.000861 2.282591 2.432340 2.743741 13 H 2.582874 2.285076 3.537211 3.132793 4.350529 14 H 4.313361 3.266563 2.453463 2.304371 2.702478 15 O 2.693190 3.365003 3.977352 4.129192 4.737486 16 O 4.669223 4.252076 2.945890 3.472418 3.040772 17 C 4.007806 4.629332 5.085948 5.222886 5.688103 18 H 4.442164 5.366219 5.851065 6.082782 6.462291 19 H 4.188313 4.762612 5.591587 5.529467 6.236128 20 H 4.731113 5.039479 4.974388 5.203282 5.387598 21 C 4.782292 4.723625 3.334696 4.131270 3.454003 22 H 5.127134 4.875729 3.018830 3.987406 2.941294 23 H 4.040718 4.344602 3.517240 4.231985 3.922088 24 H 5.695807 5.743640 4.358249 5.143918 4.351806 11 12 13 14 15 11 C 0.000000 12 C 1.376664 0.000000 13 H 1.073563 2.103216 0.000000 14 H 2.112154 1.068744 2.394358 0.000000 15 O 1.415496 2.408886 2.106285 3.332424 0.000000 16 O 2.433500 1.393447 3.315661 2.035611 2.827218 17 C 2.394937 3.080585 2.813930 3.833709 1.451950 18 H 3.288530 4.002972 3.754052 4.839707 2.038302 19 H 2.690996 3.520701 2.681165 4.058369 2.095864 20 H 2.654748 2.829470 3.196013 3.489903 2.089899 21 C 3.112098 2.475592 4.158994 3.332365 2.988017 22 H 3.733777 2.949189 4.768481 3.673785 3.811425 23 H 2.792671 2.659797 3.855579 3.683061 2.310359 24 H 3.919822 3.291466 4.925227 4.058078 3.589476 16 17 18 19 20 16 O 0.000000 17 C 3.147705 0.000000 18 H 3.884187 1.079311 0.000000 19 H 3.856537 1.084111 1.766111 0.000000 20 H 2.531232 1.079458 1.772818 1.767328 0.000000 21 C 1.446586 3.456640 3.838341 4.413656 2.997206 22 H 2.081079 4.475303 4.858374 5.406951 4.054637 23 H 2.091261 2.998376 3.224526 4.005987 2.873321 24 H 2.024177 3.666101 3.880618 4.656079 3.019385 21 22 23 24 21 C 0.000000 22 H 1.079534 0.000000 23 H 1.075084 1.767235 0.000000 24 H 1.079833 1.761218 1.769078 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.699868 1.009763 0.906475 2 1 0 1.567483 1.211396 1.952122 3 6 0 2.158847 -0.250229 0.521288 4 1 0 2.408902 -0.955861 1.291222 5 6 0 1.142172 1.857138 -0.016131 6 1 0 0.637761 2.745946 0.311000 7 1 0 1.533411 1.897986 -1.013720 8 6 0 2.044418 -0.695278 -0.768263 9 1 0 2.108261 -0.015082 -1.593086 10 1 0 2.266717 -1.718695 -1.006723 11 6 0 -0.545539 0.746317 -0.735605 12 6 0 -0.211024 -0.542735 -1.084384 13 1 0 -0.651434 1.466083 -1.525074 14 1 0 -0.008497 -0.764944 -2.109967 15 8 0 -1.380708 0.964543 0.386223 16 8 0 -0.717409 -1.661199 -0.425365 17 6 0 -2.776017 0.653946 0.131664 18 1 0 -3.300493 0.831574 1.058101 19 1 0 -3.176891 1.301541 -0.639839 20 1 0 -2.883616 -0.376830 -0.170254 21 6 0 -0.542219 -1.837018 0.999769 22 1 0 0.412700 -2.298172 1.201905 23 1 0 -0.619223 -0.899135 1.519626 24 1 0 -1.333173 -2.503980 1.308949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7323983 1.1738058 0.9056450 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.3429744318 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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= 3.22D+02 ExpMxC= 3.22D+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=25554823. SCF Done: E(RHF) = -458.083916679 A.U. after 11 cycles Convg = 0.4139D-08 -V/T = 2.0025 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 -0.000112179 0.000115542 -0.000139345 2 1 -0.000011209 0.000007612 0.000025452 3 6 0.000214358 -0.000147167 -0.000103739 4 1 0.000014884 -0.000048015 0.000032972 5 6 -0.000060003 0.000091771 0.000126738 6 1 0.000047683 -0.000040066 -0.000035542 7 1 0.000004801 0.000070868 0.000038298 8 6 -0.000167954 0.000228301 -0.000167993 9 1 0.000028333 -0.000092316 0.000086946 10 1 0.000068402 0.000054035 0.000098868 11 6 0.000324883 0.000028495 -0.000055362 12 6 -0.000610286 -0.000007888 0.000040708 13 1 0.000091082 0.000006430 0.000006664 14 1 0.000171327 -0.000086209 -0.000043929 15 8 -0.000100303 -0.000415300 -0.000092706 16 8 0.000060030 0.000274318 -0.000110325 17 6 0.000047978 0.000036458 0.000211679 18 1 0.000013719 -0.000051549 -0.000040181 19 1 -0.000039812 0.000023466 -0.000018749 20 1 0.000049580 -0.000132259 0.000056949 21 6 0.000097984 -0.000196182 0.000022846 22 1 0.000012564 -0.000034512 -0.000039333 23 1 -0.000169842 0.000297506 0.000083670 24 1 0.000023979 0.000016660 0.000015414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610286 RMS 0.000138398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000578085 RMS 0.000100288 Search for a saddle point. Step number 101 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04658 0.00115 0.00305 0.00371 0.00512 Eigenvalues --- 0.00797 0.01136 0.01455 0.01531 0.01705 Eigenvalues --- 0.01794 0.01940 0.02146 0.02368 0.02653 Eigenvalues --- 0.02865 0.03379 0.03698 0.04432 0.05030 Eigenvalues --- 0.06094 0.06754 0.07104 0.07863 0.08388 Eigenvalues --- 0.08964 0.09548 0.09712 0.10445 0.10694 Eigenvalues --- 0.11216 0.12202 0.12548 0.13087 0.14053 Eigenvalues --- 0.14573 0.14965 0.15514 0.16243 0.17560 Eigenvalues --- 0.20943 0.22120 0.27572 0.29901 0.30123 Eigenvalues --- 0.30402 0.30886 0.31117 0.32223 0.33386 Eigenvalues --- 0.34236 0.34643 0.37650 0.37797 0.39435 Eigenvalues --- 0.39778 0.39936 0.40244 0.40521 0.41049 Eigenvalues --- 0.41944 0.44017 0.46221 0.48201 0.67021 Eigenvalues --- 1.83060 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R9 R18 1 -0.46340 -0.31657 -0.31649 -0.21423 -0.20505 D6 D10 D53 D57 D18 1 -0.20328 -0.16117 0.15858 -0.14771 0.14249 RFO step: Lambda0=7.906550012D-09 Lambda=-3.85986130D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236728 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02788 0.00000 0.00000 -0.00002 -0.00002 2.02786 R2 2.63657 0.00013 0.00000 0.00038 0.00038 2.63695 R3 2.59125 0.00003 0.00000 -0.00012 -0.00012 2.59113 R4 2.02936 0.00001 0.00000 0.00001 0.00001 2.02937 R5 2.58700 -0.00012 0.00000 -0.00055 -0.00055 2.58644 R6 2.02776 -0.00010 0.00000 -0.00034 -0.00034 2.02742 R7 2.02643 0.00002 0.00000 0.00000 0.00000 2.02643 R8 4.05298 -0.00002 0.00000 0.00062 0.00062 4.05360 R9 4.49058 -0.00006 0.00000 0.00029 0.00029 4.49087 R10 4.81569 0.00004 0.00000 0.00025 0.00025 4.81594 R11 4.52183 0.00001 0.00000 0.00130 0.00130 4.52312 R12 2.02393 0.00002 0.00000 0.00004 0.00004 2.02397 R13 2.02973 -0.00001 0.00000 -0.00011 -0.00011 2.02962 R14 4.31347 -0.00010 0.00000 0.00053 0.00053 4.31400 R15 4.63637 -0.00002 0.00000 0.00123 0.00123 4.63760 R16 6.64662 0.00004 0.00000 -0.00165 -0.00165 6.64497 R17 4.59646 0.00002 0.00000 0.00070 0.00070 4.59716 R18 5.18492 -0.00003 0.00000 0.00056 0.00056 5.18548 R19 2.60152 -0.00045 0.00000 -0.00059 -0.00059 2.60092 R20 2.02874 0.00009 0.00000 0.00017 0.00017 2.02891 R21 2.67490 -0.00026 0.00000 -0.00026 -0.00026 2.67464 R22 2.01963 0.00016 0.00000 0.00045 0.00045 2.02008 R23 2.63323 -0.00004 0.00000 0.00043 0.00043 2.63366 R24 2.74379 -0.00019 0.00000 -0.00005 -0.00005 2.74374 R25 2.73365 -0.00006 0.00000 -0.00011 -0.00011 2.73354 R26 2.03960 0.00000 0.00000 0.00001 0.00001 2.03961 R27 2.04867 -0.00001 0.00000 0.00000 0.00000 2.04867 R28 2.03988 0.00007 0.00000 -0.00003 -0.00003 2.03985 R29 2.04002 0.00002 0.00000 -0.00002 -0.00002 2.04001 R30 2.03161 0.00020 0.00000 0.00055 0.00055 2.03216 R31 2.04059 -0.00001 0.00000 -0.00008 -0.00008 2.04051 A1 2.07063 0.00000 0.00000 -0.00011 -0.00011 2.07053 A2 2.08211 0.00000 0.00000 -0.00006 -0.00006 2.08206 A3 2.10147 -0.00001 0.00000 0.00019 0.00019 2.10166 A4 2.06242 0.00000 0.00000 -0.00009 -0.00009 2.06234 A5 2.12486 0.00005 0.00000 0.00000 0.00000 2.12486 A6 2.07283 -0.00006 0.00000 0.00008 0.00008 2.07291 A7 2.09201 0.00002 0.00000 0.00019 0.00019 2.09219 A8 2.09564 0.00006 0.00000 0.00042 0.00042 2.09606 A9 1.79845 -0.00013 0.00000 -0.00142 -0.00142 1.79703 A10 2.25561 -0.00010 0.00000 -0.00098 -0.00098 2.25463 A11 2.00817 -0.00005 0.00000 -0.00009 -0.00010 2.00808 A12 1.54588 0.00003 0.00000 -0.00148 -0.00148 1.54440 A13 1.25657 -0.00001 0.00000 0.00157 0.00157 1.25814 A14 2.11064 0.00007 0.00000 0.00025 0.00025 2.11089 A15 2.09623 0.00001 0.00000 0.00049 0.00049 2.09673 A16 1.76331 -0.00006 0.00000 -0.00015 -0.00016 1.76315 A17 2.20720 -0.00001 0.00000 -0.00020 -0.00020 2.20699 A18 1.01149 -0.00009 0.00000 0.00021 0.00022 1.01171 A19 2.00625 -0.00010 0.00000 -0.00079 -0.00079 2.00546 A20 1.20976 0.00004 0.00000 -0.00017 -0.00016 1.20960 A21 2.19310 -0.00001 0.00000 0.00203 0.00202 2.19512 A22 1.59551 -0.00003 0.00000 0.00007 0.00007 1.59558 A23 1.81927 0.00014 0.00000 -0.00150 -0.00150 1.81777 A24 0.85748 -0.00003 0.00000 0.00078 0.00078 0.85826 A25 1.28742 0.00001 0.00000 0.00054 0.00053 1.28796 A26 1.95924 0.00016 0.00000 0.00035 0.00035 1.95958 A27 1.68965 0.00003 0.00000 -0.00059 -0.00059 1.68907 A28 0.74756 -0.00004 0.00000 -0.00020 -0.00020 0.74735 A29 2.38323 0.00013 0.00000 0.00041 0.00040 2.38363 A30 1.39157 -0.00005 0.00000 -0.00148 -0.00148 1.39010 A31 1.39743 0.00016 0.00000 0.00063 0.00063 1.39806 A32 1.78248 0.00018 0.00000 -0.00047 -0.00047 1.78201 A33 1.24248 -0.00004 0.00000 0.00110 0.00110 1.24358 A34 2.13002 0.00008 0.00000 -0.00014 -0.00015 2.12988 A35 2.05493 0.00007 0.00000 0.00118 0.00118 2.05611 A36 2.08118 -0.00040 0.00000 -0.00113 -0.00113 2.08005 A37 2.00562 0.00028 0.00000 0.00026 0.00026 2.00587 A38 1.84168 0.00001 0.00000 -0.00008 -0.00008 1.84160 A39 1.81310 0.00008 0.00000 0.00082 0.00082 1.81392 A40 0.70412 -0.00002 0.00000 -0.00029 -0.00029 0.70382 A41 1.65244 0.00004 0.00000 0.00070 0.00070 1.65315 A42 1.22783 0.00001 0.00000 0.00005 0.00005 1.22788 A43 2.23896 0.00009 0.00000 0.00054 0.00054 2.23951 A44 2.23139 0.00001 0.00000 -0.00018 -0.00018 2.23120 A45 1.33555 -0.00004 0.00000 0.00031 0.00031 1.33587 A46 1.54156 0.00011 0.00000 0.00072 0.00072 1.54229 A47 2.07585 0.00011 0.00000 0.00104 0.00104 2.07688 A48 2.14534 -0.00012 0.00000 -0.00095 -0.00095 2.14439 A49 1.93459 -0.00003 0.00000 -0.00054 -0.00054 1.93405 A50 1.97694 -0.00058 0.00000 -0.00051 -0.00051 1.97644 A51 2.11703 -0.00003 0.00000 -0.00005 -0.00006 2.11697 A52 1.85593 0.00004 0.00000 0.00012 0.00012 1.85605 A53 1.93086 0.00007 0.00000 0.00012 0.00012 1.93098 A54 1.92740 -0.00022 0.00000 -0.00046 -0.00046 1.92695 A55 1.91012 0.00002 0.00000 -0.00002 -0.00002 1.91011 A56 1.92708 0.00003 0.00000 0.00002 0.00002 1.92710 A57 1.91188 0.00006 0.00000 0.00021 0.00021 1.91209 A58 1.92145 0.00001 0.00000 0.00073 0.00073 1.92218 A59 1.94086 -0.00003 0.00000 -0.00081 -0.00081 1.94005 A60 1.84257 -0.00002 0.00000 -0.00027 -0.00027 1.84230 A61 1.92355 0.00005 0.00000 0.00073 0.00073 1.92428 A62 1.90759 -0.00001 0.00000 -0.00028 -0.00028 1.90731 A63 1.92614 0.00000 0.00000 -0.00014 -0.00014 1.92600 A64 1.24695 0.00001 0.00000 -0.00148 -0.00148 1.24546 D1 -0.05190 -0.00002 0.00000 -0.00017 -0.00017 -0.05207 D2 2.85766 -0.00005 0.00000 -0.00024 -0.00024 2.85743 D3 -2.93550 0.00001 0.00000 -0.00027 -0.00027 -2.93577 D4 -0.02594 -0.00002 0.00000 -0.00034 -0.00034 -0.02628 D5 0.07209 -0.00005 0.00000 -0.00012 -0.00012 0.07197 D6 2.75544 0.00000 0.00000 0.00112 0.00112 2.75656 D7 -1.82868 -0.00005 0.00000 0.00086 0.00086 -1.82782 D8 -1.94521 -0.00002 0.00000 0.00311 0.00311 -1.94210 D9 2.95401 -0.00008 0.00000 -0.00003 -0.00003 2.95398 D10 -0.64583 -0.00002 0.00000 0.00122 0.00122 -0.64461 D11 1.05324 -0.00008 0.00000 0.00096 0.00096 1.05420 D12 0.93671 -0.00004 0.00000 0.00321 0.00320 0.93991 D13 0.57600 0.00007 0.00000 0.00005 0.00005 0.57604 D14 -2.97876 0.00001 0.00000 -0.00026 -0.00026 -2.97902 D15 -1.00447 0.00002 0.00000 -0.00004 -0.00004 -1.00451 D16 -0.92550 -0.00003 0.00000 0.00021 0.00021 -0.92529 D17 -1.43554 0.00014 0.00000 -0.00243 -0.00243 -1.43797 D18 -2.79896 0.00004 0.00000 -0.00004 -0.00004 -2.79901 D19 -0.07054 -0.00002 0.00000 -0.00035 -0.00035 -0.07089 D20 1.90376 0.00000 0.00000 -0.00013 -0.00013 1.90363 D21 1.98273 -0.00006 0.00000 0.00012 0.00012 1.98284 D22 1.47268 0.00011 0.00000 -0.00252 -0.00252 1.47017 D23 -0.85379 0.00004 0.00000 -0.00246 -0.00246 -0.85625 D24 1.33630 -0.00033 0.00000 -0.00397 -0.00397 1.33233 D25 0.91867 0.00000 0.00000 -0.00165 -0.00165 0.91703 D26 -1.35923 0.00009 0.00000 -0.00095 -0.00095 -1.36018 D27 1.40611 -0.00014 0.00000 0.00082 0.00082 1.40693 D28 -0.87179 -0.00006 0.00000 0.00152 0.00152 -0.87027 D29 -2.34929 0.00010 0.00000 -0.00264 -0.00264 -2.35193 D30 2.06131 0.00005 0.00000 -0.00221 -0.00221 2.05909 D31 -0.30984 0.00003 0.00000 -0.00120 -0.00120 -0.31104 D32 1.36554 -0.00004 0.00000 0.00030 0.00030 1.36583 D33 1.21361 -0.00004 0.00000 -0.00053 -0.00053 1.21308 D34 -0.04765 -0.00001 0.00000 0.00239 0.00239 -0.04526 D35 -0.46756 -0.00003 0.00000 0.00207 0.00207 -0.46549 D36 -0.02787 -0.00002 0.00000 0.00293 0.00293 -0.02494 D37 -1.69112 -0.00005 0.00000 0.00174 0.00174 -1.68939 D38 2.01976 0.00004 0.00000 0.00280 0.00280 2.02256 D39 -0.12467 -0.00004 0.00000 0.00365 0.00365 -0.12102 D40 -0.54459 -0.00006 0.00000 0.00333 0.00333 -0.54125 D41 -0.10489 -0.00004 0.00000 0.00419 0.00419 -0.10070 D42 -1.76815 -0.00008 0.00000 0.00300 0.00300 -1.76515 D43 1.94273 0.00001 0.00000 0.00407 0.00407 1.94680 D44 0.40331 0.00002 0.00000 0.00187 0.00187 0.40517 D45 -0.01661 0.00001 0.00000 0.00155 0.00155 -0.01506 D46 0.42309 0.00002 0.00000 0.00241 0.00241 0.42549 D47 -1.24017 -0.00002 0.00000 0.00122 0.00121 -1.23895 D48 2.47071 0.00007 0.00000 0.00228 0.00228 2.47299 D49 1.71147 0.00007 0.00000 0.00298 0.00298 1.71445 D50 1.29155 0.00005 0.00000 0.00266 0.00266 1.29421 D51 1.73125 0.00007 0.00000 0.00352 0.00352 1.73477 D52 0.06799 0.00003 0.00000 0.00233 0.00233 0.07032 D53 -2.50431 0.00012 0.00000 0.00339 0.00339 -2.50092 D54 -2.00387 0.00009 0.00000 0.00365 0.00365 -2.00022 D55 -2.42378 0.00007 0.00000 0.00333 0.00333 -2.42045 D56 -1.98409 0.00008 0.00000 0.00419 0.00419 -1.97989 D57 2.63584 0.00004 0.00000 0.00300 0.00300 2.63884 D58 0.06354 0.00013 0.00000 0.00406 0.00406 0.06760 D59 2.87096 0.00000 0.00000 -0.00306 -0.00306 2.86790 D60 2.55624 -0.00007 0.00000 -0.00406 -0.00405 2.55219 D61 2.71187 0.00013 0.00000 -0.00115 -0.00115 2.71071 D62 -1.31319 0.00004 0.00000 -0.00357 -0.00358 -1.31677 D63 1.27016 -0.00001 0.00000 -0.00261 -0.00261 1.26755 D64 1.08288 -0.00002 0.00000 -0.00547 -0.00547 1.07741 D65 1.26033 -0.00001 0.00000 -0.00476 -0.00476 1.25557 D66 1.36545 0.00001 0.00000 -0.00565 -0.00565 1.35981 D67 -0.99814 -0.00003 0.00000 -0.00547 -0.00547 -1.00361 D68 2.67256 0.00001 0.00000 -0.00495 -0.00495 2.66761 D69 3.11449 -0.00014 0.00000 0.00014 0.00014 3.11463 D70 -1.09613 -0.00006 0.00000 0.00026 0.00026 -1.09588 D71 1.02348 -0.00008 0.00000 0.00029 0.00029 1.02377 D72 -1.48538 -0.00002 0.00000 0.00558 0.00558 -1.47979 D73 0.65167 0.00003 0.00000 0.00646 0.00646 0.65813 D74 2.74088 0.00000 0.00000 0.00569 0.00569 2.74657 D75 -1.04831 0.00001 0.00000 -0.00335 -0.00335 -1.05166 D76 1.08753 0.00004 0.00000 -0.00247 -0.00247 1.08506 D77 -3.08708 0.00005 0.00000 -0.00244 -0.00243 -3.08951 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.009643 0.001800 NO RMS Displacement 0.002369 0.001200 NO Predicted change in Energy=-1.925288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225787 1.458097 0.018617 2 1 0 -2.223689 1.488954 -0.374799 3 6 0 -0.423395 0.355990 -0.279220 4 1 0 -0.853442 -0.444020 -0.852197 5 6 0 -0.670936 2.602555 0.530916 6 1 0 -1.257731 3.498407 0.595436 7 1 0 0.141735 2.540833 1.227819 8 6 0 0.933596 0.384541 -0.102977 9 1 0 1.374068 0.953358 0.690468 10 1 0 1.542888 -0.416866 -0.477200 11 6 0 0.704003 3.199330 -1.003602 12 6 0 1.507090 2.160901 -1.417191 13 1 0 1.120993 3.912542 -0.317907 14 1 0 2.485018 2.062914 -0.996747 15 8 0 -0.260260 3.724000 -1.897001 16 8 0 1.470777 1.646035 -2.711764 17 6 0 0.315003 4.563561 -2.932516 18 1 0 -0.505411 4.877406 -3.559688 19 1 0 0.790503 5.435245 -2.497362 20 1 0 1.038461 4.007459 -3.509194 21 6 0 0.246624 1.124043 -3.278698 22 1 0 0.112514 0.093091 -2.987957 23 1 0 -0.602465 1.709927 -2.975032 24 1 0 0.376987 1.178537 -4.349207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073096 0.000000 3 C 1.395414 2.129272 0.000000 4 H 2.124855 2.416997 1.073898 0.000000 5 C 1.371165 2.114585 2.400968 3.350810 0.000000 6 H 2.120520 2.431529 3.366887 4.219220 1.072867 7 H 2.122405 3.044678 2.713684 3.771762 1.072342 8 C 2.414590 3.355900 1.368687 2.107451 2.809969 9 H 2.732287 3.790186 2.127914 3.048652 2.631985 10 H 3.380367 4.222527 2.121973 2.425645 3.877398 11 C 2.793012 3.448501 3.143300 3.965168 2.145075 12 C 3.166085 3.931514 2.877404 3.560469 2.955330 13 H 3.412466 4.130849 3.877589 4.812846 2.376463 14 H 3.894463 4.784158 3.447797 4.177431 3.547536 15 O 3.120280 3.341794 3.739962 4.337727 2.705749 16 O 3.842103 4.374375 3.342061 3.637074 4.002105 17 C 4.552705 4.737097 5.028803 5.546968 4.100364 18 H 5.001487 4.957581 5.586716 5.980736 4.683523 19 H 5.119890 5.400355 5.673846 6.322568 4.396635 20 H 4.906273 5.177734 5.089497 5.518568 4.606331 21 C 3.626551 3.829914 3.167917 3.091419 4.188207 22 H 3.562833 3.772913 2.773729 2.404793 4.392456 23 H 3.068204 3.072199 3.022021 3.034617 3.618445 24 H 4.661000 4.759810 4.228709 4.046693 5.190527 6 7 8 9 10 6 H 0.000000 7 H 1.809796 0.000000 8 C 3.871157 2.654743 0.000000 9 H 3.662332 2.080257 1.071038 0.000000 10 H 4.931874 3.690299 1.074026 1.808165 0.000000 11 C 2.548484 2.393534 2.964266 2.891928 3.749359 12 C 3.672033 3.000770 2.282872 2.432710 2.744038 13 H 2.581479 2.286876 3.539506 3.136501 4.352831 14 H 4.313219 3.266203 2.454113 2.304782 2.703118 15 O 2.694083 3.365410 3.974393 4.128254 4.734337 16 O 4.670504 4.252921 2.947151 3.473375 3.042044 17 C 4.006805 4.629238 5.084599 5.223140 5.686908 18 H 4.442148 5.366432 5.848540 6.082304 6.459611 19 H 4.184734 4.761879 5.591346 5.530833 6.236532 20 H 4.730710 5.039286 4.973816 5.203588 5.387215 21 C 4.786398 4.725145 3.332265 4.129714 3.450085 22 H 5.129762 4.874943 3.013674 3.982761 2.934268 23 H 4.046761 4.348355 3.516365 4.232607 3.919815 24 H 5.701192 5.745817 4.355537 5.142294 4.347076 11 12 13 14 15 11 C 0.000000 12 C 1.376350 0.000000 13 H 1.073653 2.103745 0.000000 14 H 2.112700 1.068980 2.396353 0.000000 15 O 1.415360 2.407701 2.106406 3.332599 0.000000 16 O 2.432794 1.393674 3.315110 2.035623 2.824583 17 C 2.394401 3.080593 2.812406 3.835283 1.451923 18 H 3.288191 4.002481 3.753038 4.840733 2.038375 19 H 2.690374 3.521590 2.679155 4.061507 2.095923 20 H 2.653851 2.829465 3.193765 3.490870 2.089544 21 C 3.113210 2.475693 4.160112 3.331544 2.987608 22 H 3.733128 2.947539 4.768061 3.670681 3.809547 23 H 2.794944 2.660915 3.857736 3.683851 2.309923 24 H 3.922195 3.292247 4.927444 4.057697 3.591487 16 17 18 19 20 16 O 0.000000 17 C 3.145871 0.000000 18 H 3.881501 1.079316 0.000000 19 H 3.855756 1.084109 1.766101 0.000000 20 H 2.529648 1.079443 1.772822 1.767444 0.000000 21 C 1.446526 3.457572 3.838261 4.415060 2.999038 22 H 2.081536 4.475396 4.857816 5.407305 4.056025 23 H 2.090866 2.997796 3.222447 4.005810 2.873434 24 H 2.023894 3.670046 3.883761 4.660459 3.024230 21 22 23 24 21 C 0.000000 22 H 1.079526 0.000000 23 H 1.075373 1.767914 0.000000 24 H 1.079793 1.761005 1.769197 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.699007 1.010043 0.906006 2 1 0 1.565227 1.213053 1.951197 3 6 0 2.156863 -0.251273 0.523081 4 1 0 2.404755 -0.956197 1.294372 5 6 0 1.144161 1.857263 -0.018363 6 1 0 0.640571 2.747058 0.306760 7 1 0 1.536106 1.895985 -1.015758 8 6 0 2.043691 -0.697762 -0.765772 9 1 0 2.109665 -0.018937 -1.591584 10 1 0 2.265020 -1.721587 -1.003106 11 6 0 -0.544714 0.746592 -0.736316 12 6 0 -0.211408 -0.542461 -1.085009 13 1 0 -0.651676 1.467069 -1.525114 14 1 0 -0.008116 -0.765806 -2.110439 15 8 0 -1.377505 0.964091 0.387249 16 8 0 -0.721234 -1.659924 -0.426462 17 6 0 -2.773787 0.657415 0.133419 18 1 0 -3.296984 0.834001 1.060784 19 1 0 -3.174021 1.307687 -0.636159 20 1 0 -2.883671 -0.372459 -0.170688 21 6 0 -0.543091 -1.838892 0.997853 22 1 0 0.412506 -2.299571 1.197815 23 1 0 -0.621008 -0.901762 1.519525 24 1 0 -1.332796 -2.507417 1.306712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7315518 1.1749205 0.9059615 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.3995688167 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083918805 A.U. after 10 cycles Convg = 0.7373D-08 -V/T = 2.0025 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 -0.000070099 0.000077684 -0.000052997 2 1 -0.000011300 0.000008710 0.000026862 3 6 -0.000031910 -0.000089944 -0.000098573 4 1 0.000010050 -0.000031136 0.000038749 5 6 -0.000010305 -0.000114790 0.000099055 6 1 -0.000049681 0.000054867 -0.000037886 7 1 0.000015221 0.000044195 0.000026615 8 6 0.000064732 0.000191005 -0.000049386 9 1 -0.000009215 -0.000027925 0.000049426 10 1 0.000046357 -0.000013812 0.000037800 11 6 0.000332346 0.000115711 -0.000012796 12 6 -0.000227565 -0.000015981 -0.000013957 13 1 0.000052488 -0.000099203 0.000019358 14 1 -0.000019424 0.000025571 -0.000036194 15 8 -0.000113795 -0.000214852 -0.000102389 16 8 0.000036007 0.000072684 -0.000037441 17 6 0.000030592 0.000000385 0.000132822 18 1 0.000011840 -0.000049901 -0.000037298 19 1 -0.000037999 0.000020489 -0.000010147 20 1 0.000062585 -0.000094875 0.000035525 21 6 -0.000047224 0.000038069 -0.000000304 22 1 0.000003169 0.000002115 0.000011194 23 1 -0.000071219 0.000067758 0.000035386 24 1 0.000034351 0.000033176 -0.000023422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332346 RMS 0.000078582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000436014 RMS 0.000070952 Search for a saddle point. Step number 102 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04658 0.00102 0.00266 0.00367 0.00511 Eigenvalues --- 0.00866 0.01234 0.01468 0.01528 0.01673 Eigenvalues --- 0.01789 0.01919 0.02151 0.02347 0.02621 Eigenvalues --- 0.02851 0.03351 0.03695 0.04414 0.05016 Eigenvalues --- 0.06084 0.06753 0.07107 0.07869 0.08397 Eigenvalues --- 0.08956 0.09542 0.09698 0.10433 0.10693 Eigenvalues --- 0.11216 0.12193 0.12543 0.13083 0.14054 Eigenvalues --- 0.14571 0.14956 0.15513 0.16234 0.17555 Eigenvalues --- 0.20935 0.22118 0.27556 0.29879 0.30132 Eigenvalues --- 0.30416 0.30900 0.31122 0.32202 0.33380 Eigenvalues --- 0.34228 0.34610 0.37643 0.37795 0.39435 Eigenvalues --- 0.39777 0.39933 0.40242 0.40522 0.41044 Eigenvalues --- 0.41927 0.44011 0.46219 0.48033 0.66896 Eigenvalues --- 1.79188 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.45095 -0.33384 -0.30049 -0.22973 -0.20719 D6 D10 D53 D57 D18 1 -0.20355 -0.15970 0.15393 -0.15017 0.14482 RFO step: Lambda0=2.827151376D-08 Lambda=-8.29016382D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058373 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02786 0.00000 0.00000 0.00000 0.00000 2.02785 R2 2.63695 0.00004 0.00000 -0.00004 -0.00004 2.63691 R3 2.59113 -0.00001 0.00000 -0.00008 -0.00008 2.59105 R4 2.02937 0.00000 0.00000 -0.00002 -0.00002 2.02935 R5 2.58644 0.00006 0.00000 0.00021 0.00021 2.58666 R6 2.02742 0.00002 0.00000 0.00018 0.00018 2.02761 R7 2.02643 0.00001 0.00000 -0.00002 -0.00002 2.02642 R8 4.05360 0.00004 0.00000 0.00052 0.00052 4.05412 R9 4.49087 -0.00002 0.00000 0.00005 0.00005 4.49092 R10 4.81594 0.00006 0.00000 0.00031 0.00031 4.81624 R11 4.52312 0.00000 0.00000 0.00056 0.00056 4.52368 R12 2.02397 0.00000 0.00000 -0.00004 -0.00004 2.02393 R13 2.02962 0.00004 0.00000 0.00004 0.00004 2.02966 R14 4.31400 -0.00005 0.00000 -0.00092 -0.00092 4.31309 R15 4.63760 -0.00003 0.00000 -0.00079 -0.00079 4.63681 R16 6.64497 0.00004 0.00000 0.00027 0.00027 6.64523 R17 4.59716 0.00001 0.00000 -0.00062 -0.00062 4.59653 R18 5.18548 -0.00001 0.00000 -0.00077 -0.00077 5.18471 R19 2.60092 -0.00033 0.00000 -0.00002 -0.00002 2.60090 R20 2.02891 -0.00002 0.00000 -0.00015 -0.00015 2.02876 R21 2.67464 -0.00011 0.00000 0.00007 0.00007 2.67471 R22 2.02008 -0.00002 0.00000 -0.00016 -0.00016 2.01992 R23 2.63366 -0.00002 0.00000 0.00007 0.00007 2.63373 R24 2.74374 -0.00013 0.00000 0.00003 0.00003 2.74377 R25 2.73354 0.00000 0.00000 0.00008 0.00008 2.73362 R26 2.03961 0.00000 0.00000 0.00001 0.00001 2.03962 R27 2.04867 0.00000 0.00000 -0.00001 -0.00001 2.04866 R28 2.03985 0.00007 0.00000 0.00002 0.00002 2.03987 R29 2.04001 0.00000 0.00000 0.00000 0.00000 2.04000 R30 2.03216 0.00002 0.00000 -0.00012 -0.00012 2.03204 R31 2.04051 0.00003 0.00000 0.00002 0.00002 2.04054 A1 2.07053 0.00001 0.00000 0.00015 0.00015 2.07067 A2 2.08206 0.00000 0.00000 -0.00007 -0.00007 2.08198 A3 2.10166 -0.00001 0.00000 -0.00001 -0.00001 2.10165 A4 2.06234 0.00002 0.00000 0.00016 0.00016 2.06250 A5 2.12486 0.00000 0.00000 -0.00016 -0.00016 2.12470 A6 2.07291 -0.00002 0.00000 -0.00003 -0.00003 2.07287 A7 2.09219 -0.00001 0.00000 -0.00010 -0.00010 2.09210 A8 2.09606 0.00006 0.00000 0.00012 0.00012 2.09618 A9 1.79703 -0.00004 0.00000 -0.00019 -0.00019 1.79684 A10 2.25463 -0.00004 0.00000 -0.00016 -0.00016 2.25447 A11 2.00808 -0.00003 0.00000 0.00011 0.00011 2.00819 A12 1.54440 0.00001 0.00000 -0.00030 -0.00030 1.54410 A13 1.25814 -0.00003 0.00000 0.00027 0.00027 1.25842 A14 2.11089 0.00002 0.00000 -0.00010 -0.00010 2.11078 A15 2.09673 0.00000 0.00000 -0.00015 -0.00015 2.09658 A16 1.76315 -0.00001 0.00000 0.00025 0.00025 1.76340 A17 2.20699 0.00000 0.00000 0.00028 0.00028 2.20727 A18 1.01171 -0.00004 0.00000 0.00012 0.00012 1.01183 A19 2.00546 -0.00003 0.00000 0.00010 0.00010 2.00555 A20 1.20960 0.00002 0.00000 0.00005 0.00005 1.20964 A21 2.19512 -0.00003 0.00000 0.00075 0.00075 2.19587 A22 1.59558 0.00000 0.00000 0.00009 0.00009 1.59567 A23 1.81777 0.00009 0.00000 -0.00058 -0.00058 1.81720 A24 0.85826 -0.00001 0.00000 0.00046 0.00046 0.85873 A25 1.28796 0.00000 0.00000 0.00044 0.00044 1.28840 A26 1.95958 0.00010 0.00000 -0.00014 -0.00014 1.95945 A27 1.68907 0.00005 0.00000 0.00019 0.00019 1.68925 A28 0.74735 -0.00001 0.00000 -0.00001 -0.00001 0.74735 A29 2.38363 0.00009 0.00000 -0.00011 -0.00011 2.38353 A30 1.39010 -0.00003 0.00000 -0.00035 -0.00035 1.38975 A31 1.39806 0.00013 0.00000 0.00039 0.00039 1.39845 A32 1.78201 0.00011 0.00000 -0.00018 -0.00018 1.78183 A33 1.24358 -0.00004 0.00000 0.00006 0.00006 1.24363 A34 2.12988 0.00009 0.00000 0.00026 0.00026 2.13013 A35 2.05611 0.00002 0.00000 0.00041 0.00041 2.05652 A36 2.08005 -0.00030 0.00000 -0.00060 -0.00060 2.07945 A37 2.00587 0.00025 0.00000 0.00033 0.00033 2.00620 A38 1.84160 0.00000 0.00000 0.00010 0.00010 1.84170 A39 1.81392 0.00007 0.00000 0.00080 0.00080 1.81473 A40 0.70382 0.00000 0.00000 0.00013 0.00013 0.70396 A41 1.65315 0.00001 0.00000 0.00008 0.00008 1.65323 A42 1.22788 0.00001 0.00000 -0.00002 -0.00002 1.22786 A43 2.23951 0.00008 0.00000 0.00088 0.00088 2.24039 A44 2.23120 0.00000 0.00000 0.00016 0.00016 2.23137 A45 1.33587 0.00000 0.00000 0.00010 0.00010 1.33596 A46 1.54229 0.00008 0.00000 0.00075 0.00075 1.54304 A47 2.07688 0.00002 0.00000 -0.00007 -0.00007 2.07682 A48 2.14439 -0.00010 0.00000 -0.00067 -0.00067 2.14372 A49 1.93405 0.00005 0.00000 0.00028 0.00028 1.93434 A50 1.97644 -0.00044 0.00000 -0.00023 -0.00023 1.97621 A51 2.11697 -0.00004 0.00000 0.00019 0.00018 2.11715 A52 1.85605 0.00003 0.00000 0.00001 0.00001 1.85607 A53 1.93098 0.00004 0.00000 0.00002 0.00002 1.93100 A54 1.92695 -0.00014 0.00000 -0.00018 -0.00018 1.92677 A55 1.91011 0.00002 0.00000 0.00002 0.00002 1.91012 A56 1.92710 0.00002 0.00000 -0.00001 -0.00001 1.92709 A57 1.91209 0.00004 0.00000 0.00013 0.00013 1.91222 A58 1.92218 -0.00002 0.00000 -0.00006 -0.00006 1.92212 A59 1.94005 0.00004 0.00000 0.00033 0.00033 1.94038 A60 1.84230 -0.00004 0.00000 -0.00017 -0.00017 1.84213 A61 1.92428 -0.00001 0.00000 -0.00018 -0.00018 1.92410 A62 1.90731 0.00002 0.00000 0.00010 0.00010 1.90742 A63 1.92600 0.00001 0.00000 -0.00003 -0.00003 1.92597 A64 1.24546 0.00002 0.00000 -0.00051 -0.00051 1.24495 D1 -0.05207 -0.00002 0.00000 0.00011 0.00011 -0.05196 D2 2.85743 -0.00004 0.00000 -0.00002 -0.00002 2.85740 D3 -2.93577 0.00002 0.00000 -0.00016 -0.00016 -2.93593 D4 -0.02628 -0.00001 0.00000 -0.00029 -0.00029 -0.02657 D5 0.07197 -0.00005 0.00000 -0.00054 -0.00054 0.07142 D6 2.75656 0.00000 0.00000 -0.00017 -0.00017 2.75639 D7 -1.82782 -0.00003 0.00000 -0.00018 -0.00018 -1.82800 D8 -1.94210 -0.00001 0.00000 0.00023 0.00023 -1.94187 D9 2.95398 -0.00008 0.00000 -0.00024 -0.00024 2.95374 D10 -0.64461 -0.00003 0.00000 0.00013 0.00013 -0.64448 D11 1.05420 -0.00006 0.00000 0.00013 0.00013 1.05432 D12 0.93991 -0.00004 0.00000 0.00053 0.00053 0.94045 D13 0.57604 0.00005 0.00000 0.00028 0.00028 0.57633 D14 -2.97902 0.00001 0.00000 -0.00013 -0.00013 -2.97915 D15 -1.00451 0.00001 0.00000 0.00002 0.00002 -1.00449 D16 -0.92529 0.00000 0.00000 0.00014 0.00014 -0.92515 D17 -1.43797 0.00010 0.00000 -0.00073 -0.00073 -1.43869 D18 -2.79901 0.00003 0.00000 0.00017 0.00017 -2.79884 D19 -0.07089 -0.00001 0.00000 -0.00024 -0.00024 -0.07113 D20 1.90363 0.00000 0.00000 -0.00009 -0.00009 1.90353 D21 1.98284 -0.00002 0.00000 0.00003 0.00003 1.98287 D22 1.47017 0.00008 0.00000 -0.00084 -0.00084 1.46933 D23 -0.85625 0.00001 0.00000 -0.00033 -0.00033 -0.85658 D24 1.33233 -0.00027 0.00000 -0.00098 -0.00098 1.33135 D25 0.91703 0.00000 0.00000 -0.00013 -0.00013 0.91690 D26 -1.36018 0.00008 0.00000 0.00015 0.00015 -1.36003 D27 1.40693 -0.00011 0.00000 0.00056 0.00056 1.40749 D28 -0.87027 -0.00003 0.00000 0.00083 0.00083 -0.86944 D29 -2.35193 0.00005 0.00000 -0.00141 -0.00141 -2.35334 D30 2.05909 0.00003 0.00000 -0.00102 -0.00102 2.05807 D31 -0.31104 0.00000 0.00000 -0.00126 -0.00126 -0.31230 D32 1.36583 -0.00006 0.00000 -0.00066 -0.00066 1.36518 D33 1.21308 -0.00003 0.00000 -0.00087 -0.00087 1.21221 D34 -0.04526 -0.00001 0.00000 0.00024 0.00024 -0.04502 D35 -0.46549 -0.00002 0.00000 0.00018 0.00018 -0.46532 D36 -0.02494 -0.00001 0.00000 0.00033 0.00033 -0.02461 D37 -1.68939 -0.00003 0.00000 0.00015 0.00015 -1.68924 D38 2.02256 0.00001 0.00000 0.00098 0.00098 2.02354 D39 -0.12102 -0.00004 0.00000 0.00031 0.00031 -0.12071 D40 -0.54125 -0.00004 0.00000 0.00024 0.00024 -0.54102 D41 -0.10070 -0.00003 0.00000 0.00039 0.00039 -0.10031 D42 -1.76515 -0.00005 0.00000 0.00021 0.00021 -1.76494 D43 1.94680 -0.00001 0.00000 0.00104 0.00104 1.94784 D44 0.40517 0.00001 0.00000 0.00013 0.00013 0.40530 D45 -0.01506 0.00000 0.00000 0.00006 0.00006 -0.01500 D46 0.42549 0.00001 0.00000 0.00022 0.00022 0.42571 D47 -1.23895 -0.00001 0.00000 0.00003 0.00003 -1.23892 D48 2.47299 0.00003 0.00000 0.00086 0.00086 2.47385 D49 1.71445 0.00002 0.00000 0.00014 0.00014 1.71459 D50 1.29421 0.00002 0.00000 0.00007 0.00007 1.29428 D51 1.73477 0.00002 0.00000 0.00023 0.00023 1.73500 D52 0.07032 0.00000 0.00000 0.00004 0.00004 0.07036 D53 -2.50092 0.00005 0.00000 0.00087 0.00087 -2.50005 D54 -2.00022 0.00005 0.00000 0.00050 0.00050 -1.99971 D55 -2.42045 0.00004 0.00000 0.00043 0.00043 -2.42002 D56 -1.97989 0.00005 0.00000 0.00059 0.00059 -1.97930 D57 2.63884 0.00003 0.00000 0.00041 0.00041 2.63925 D58 0.06760 0.00007 0.00000 0.00124 0.00124 0.06884 D59 2.86790 0.00002 0.00000 -0.00031 -0.00031 2.86759 D60 2.55219 -0.00005 0.00000 -0.00053 -0.00053 2.55166 D61 2.71071 0.00012 0.00000 0.00012 0.00012 2.71084 D62 -1.31677 0.00004 0.00000 -0.00062 -0.00062 -1.31739 D63 1.26755 0.00000 0.00000 -0.00023 -0.00023 1.26732 D64 1.07741 0.00001 0.00000 -0.00212 -0.00212 1.07529 D65 1.25557 -0.00001 0.00000 -0.00209 -0.00209 1.25348 D66 1.35981 0.00003 0.00000 -0.00205 -0.00205 1.35776 D67 -1.00361 0.00001 0.00000 -0.00252 -0.00252 -1.00613 D68 2.66761 0.00006 0.00000 -0.00168 -0.00168 2.66593 D69 3.11463 -0.00013 0.00000 -0.00031 -0.00031 3.11432 D70 -1.09588 -0.00007 0.00000 -0.00027 -0.00027 -1.09614 D71 1.02377 -0.00009 0.00000 -0.00021 -0.00021 1.02356 D72 -1.47979 -0.00001 0.00000 0.00231 0.00231 -1.47749 D73 0.65813 -0.00002 0.00000 0.00227 0.00227 0.66040 D74 2.74657 -0.00001 0.00000 0.00231 0.00231 2.74888 D75 -1.05166 0.00002 0.00000 -0.00078 -0.00078 -1.05244 D76 1.08506 0.00001 0.00000 -0.00075 -0.00075 1.08431 D77 -3.08951 0.00003 0.00000 -0.00075 -0.00075 -3.09027 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.002738 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-4.002922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225860 1.458421 0.018933 2 1 0 -2.223902 1.489663 -0.374090 3 6 0 -0.423746 0.356276 -0.279409 4 1 0 -0.853913 -0.443564 -0.852510 5 6 0 -0.670720 2.602521 0.531605 6 1 0 -1.257380 3.498567 0.596295 7 1 0 0.142088 2.540486 1.228306 8 6 0 0.933407 0.384788 -0.103528 9 1 0 1.373980 0.953259 0.690081 10 1 0 1.542460 -0.416694 -0.478043 11 6 0 0.704068 3.199495 -1.003354 12 6 0 1.506953 2.160985 -1.417095 13 1 0 1.120824 3.912768 -0.317706 14 1 0 2.484809 2.062870 -0.996728 15 8 0 -0.260299 3.723527 -1.897076 16 8 0 1.470475 1.647484 -2.712244 17 6 0 0.315056 4.563239 -2.932442 18 1 0 -0.505173 4.876427 -3.560191 19 1 0 0.789772 5.435310 -2.497216 20 1 0 1.039122 4.007288 -3.508525 21 6 0 0.246866 1.123912 -3.278998 22 1 0 0.113695 0.093076 -2.987427 23 1 0 -0.602978 1.708996 -2.976125 24 1 0 0.377541 1.177740 -4.349516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073094 0.000000 3 C 1.395392 2.129341 0.000000 4 H 2.124925 2.417256 1.073887 0.000000 5 C 1.371123 2.114500 2.400907 3.350816 0.000000 6 H 2.120503 2.431359 3.366867 4.219267 1.072964 7 H 2.122434 3.044636 2.713695 3.771785 1.072333 8 C 2.414564 3.355973 1.368799 2.107522 2.809797 9 H 2.732178 3.790111 2.127937 3.048640 2.631725 10 H 3.380331 4.222617 2.122006 2.425603 3.877269 11 C 2.793033 3.448552 3.143240 3.965090 2.145348 12 C 3.166076 3.931642 2.877308 3.560353 2.955443 13 H 3.412341 4.130595 3.877602 4.812819 2.376490 14 H 3.894354 4.784162 3.447710 4.177328 3.547448 15 O 3.119952 3.341462 3.739243 4.336835 2.706213 16 O 3.842564 4.374963 3.342750 3.637838 4.002420 17 C 4.552465 4.736913 5.028216 5.546231 4.100706 18 H 5.001228 4.957362 5.585868 5.979586 4.684105 19 H 5.119514 5.399817 5.673436 6.322017 4.396758 20 H 4.906101 5.177880 5.088916 5.517977 4.606471 21 C 3.627281 3.831053 3.168047 3.091365 4.189146 22 H 3.563254 3.774169 2.773352 2.404603 4.392745 23 H 3.069388 3.073449 3.022293 3.034175 3.620379 24 H 4.661869 4.761178 4.228787 4.046498 5.191743 6 7 8 9 10 6 H 0.000000 7 H 1.809937 0.000000 8 C 3.871036 2.654618 0.000000 9 H 3.662164 2.080031 1.071018 0.000000 10 H 4.931793 3.690200 1.074049 1.808223 0.000000 11 C 2.548646 2.393830 2.963927 2.891727 3.749091 12 C 3.672111 3.000837 2.282387 2.432381 2.743631 13 H 2.581243 2.287190 3.539441 3.136625 4.352899 14 H 4.313111 3.266073 2.453694 2.304453 2.702831 15 O 2.694749 3.365934 3.973528 4.127788 4.733395 16 O 4.670560 4.253234 2.947582 3.473769 3.042641 17 C 4.007252 4.629609 5.083755 5.222639 5.685977 18 H 4.443049 5.367054 5.847465 6.081716 6.458295 19 H 4.184688 4.762248 5.590898 5.530727 6.236148 20 H 4.730989 5.039220 4.972694 5.202645 5.385981 21 C 4.787446 4.725828 3.331854 4.129540 3.449258 22 H 5.130329 4.874733 3.012291 3.981495 2.932277 23 H 4.048825 4.350142 3.516506 4.233269 3.919423 24 H 5.702653 5.746704 4.355016 5.142064 4.345982 11 12 13 14 15 11 C 0.000000 12 C 1.376339 0.000000 13 H 1.073572 2.103924 0.000000 14 H 2.112581 1.068896 2.396591 0.000000 15 O 1.415398 2.407301 2.106590 3.332271 0.000000 16 O 2.432370 1.393709 3.314752 2.035784 2.823125 17 C 2.394266 3.080214 2.812334 3.834927 1.451942 18 H 3.288127 4.001891 3.753160 4.840190 2.038404 19 H 2.690322 3.521677 2.679177 4.061768 2.095953 20 H 2.653426 2.828741 3.193263 3.489971 2.089446 21 C 3.113782 2.475888 4.160622 3.331485 2.987461 22 H 3.732952 2.946754 4.767785 3.669490 3.809057 23 H 2.796745 2.662081 3.859443 3.684789 2.310868 24 H 3.923126 3.292633 4.928320 4.057736 3.591982 16 17 18 19 20 16 O 0.000000 17 C 3.144060 0.000000 18 H 3.879211 1.079320 0.000000 19 H 3.854506 1.084105 1.766112 0.000000 20 H 2.527609 1.079455 1.772828 1.767531 0.000000 21 C 1.446567 3.457416 3.837448 4.415210 2.999035 22 H 2.081529 4.475034 4.857109 5.407111 4.055739 23 H 2.091083 2.998566 3.222316 4.006809 2.874385 24 H 2.023814 3.670642 3.883620 4.661314 3.025112 21 22 23 24 21 C 0.000000 22 H 1.079524 0.000000 23 H 1.075310 1.767752 0.000000 24 H 1.079806 1.761078 1.769140 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.699798 1.009095 0.906005 2 1 0 1.566226 1.212481 1.951149 3 6 0 2.156562 -0.252624 0.523191 4 1 0 2.403872 -0.957812 1.294412 5 6 0 1.145889 1.856764 -0.018452 6 1 0 0.642837 2.746969 0.306703 7 1 0 1.537860 1.895101 -1.015842 8 6 0 2.042783 -0.699029 -0.765757 9 1 0 2.109474 -0.020210 -1.591491 10 1 0 2.263344 -1.723060 -1.003022 11 6 0 -0.544149 0.747269 -0.736304 12 6 0 -0.211690 -0.541967 -1.085089 13 1 0 -0.650746 1.468125 -1.524695 14 1 0 -0.008552 -0.765281 -2.110469 15 8 0 -1.376480 0.964422 0.387716 16 8 0 -0.723517 -1.658637 -0.426677 17 6 0 -2.772991 0.658844 0.133725 18 1 0 -3.295972 0.834652 1.061364 19 1 0 -3.172969 1.310198 -0.635066 20 1 0 -2.883338 -0.370677 -0.171452 21 6 0 -0.544232 -1.839265 0.997327 22 1 0 0.411425 -2.300410 1.195912 23 1 0 -0.621378 -0.902921 1.520394 24 1 0 -1.333917 -2.507958 1.305919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7316368 1.1750218 0.9060277 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4116299044 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083919365 A.U. after 10 cycles Convg = 0.3486D-08 -V/T = 2.0025 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 -0.000080657 -0.000003547 -0.000059792 2 1 -0.000006610 -0.000003562 0.000015391 3 6 0.000006125 -0.000055204 -0.000088992 4 1 -0.000002782 -0.000030982 0.000039616 5 6 -0.000000824 0.000036499 0.000043782 6 1 -0.000010053 -0.000006801 -0.000016457 7 1 0.000016649 0.000048775 0.000031753 8 6 0.000010941 0.000177211 -0.000114836 9 1 0.000005845 -0.000032872 0.000060110 10 1 0.000049259 -0.000000263 0.000053562 11 6 0.000176642 0.000042177 -0.000026078 12 6 -0.000271700 0.000005377 0.000005761 13 1 0.000068054 -0.000054794 0.000041122 14 1 0.000057052 0.000010362 -0.000038223 15 8 -0.000071571 -0.000165393 -0.000043006 16 8 0.000020580 0.000010484 -0.000053677 17 6 0.000028464 -0.000021257 0.000102133 18 1 0.000011421 -0.000045351 -0.000034600 19 1 -0.000037001 0.000020668 -0.000010806 20 1 0.000053464 -0.000068496 0.000041055 21 6 0.000018821 -0.000010647 -0.000002782 22 1 0.000004429 -0.000007544 -0.000010715 23 1 -0.000079618 0.000129796 0.000075563 24 1 0.000033071 0.000025363 -0.000009884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271700 RMS 0.000064877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000366723 RMS 0.000060644 Search for a saddle point. Step number 103 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04653 0.00139 0.00247 0.00357 0.00506 Eigenvalues --- 0.00872 0.01236 0.01452 0.01552 0.01699 Eigenvalues --- 0.01771 0.01903 0.02170 0.02328 0.02582 Eigenvalues --- 0.02874 0.03348 0.03689 0.04417 0.05023 Eigenvalues --- 0.06077 0.06750 0.07119 0.07877 0.08412 Eigenvalues --- 0.08956 0.09539 0.09693 0.10416 0.10692 Eigenvalues --- 0.11216 0.12191 0.12543 0.13083 0.14056 Eigenvalues --- 0.14571 0.14950 0.15515 0.16225 0.17551 Eigenvalues --- 0.20928 0.22116 0.27542 0.29859 0.30141 Eigenvalues --- 0.30448 0.30914 0.31132 0.32186 0.33373 Eigenvalues --- 0.34218 0.34574 0.37652 0.37793 0.39434 Eigenvalues --- 0.39778 0.39930 0.40239 0.40522 0.41043 Eigenvalues --- 0.41910 0.44016 0.46221 0.47916 0.66803 Eigenvalues --- 1.74328 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.45040 -0.33523 -0.29859 -0.22805 -0.20599 D6 D10 D53 D57 D18 1 -0.20314 -0.15898 0.15504 -0.15200 0.14434 RFO step: Lambda0=1.161130230D-09 Lambda=-1.04816903D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119095 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02785 0.00000 0.00000 -0.00002 -0.00002 2.02783 R2 2.63691 0.00002 0.00000 0.00001 0.00001 2.63692 R3 2.59105 0.00005 0.00000 0.00004 0.00004 2.59109 R4 2.02935 0.00000 0.00000 -0.00001 -0.00001 2.02934 R5 2.58666 0.00003 0.00000 0.00000 0.00000 2.58666 R6 2.02761 -0.00003 0.00000 -0.00016 -0.00016 2.02745 R7 2.02642 0.00002 0.00000 0.00007 0.00007 2.02648 R8 4.05412 0.00001 0.00000 0.00119 0.00119 4.05531 R9 4.49092 -0.00003 0.00000 0.00056 0.00056 4.49148 R10 4.81624 0.00004 0.00000 0.00130 0.00130 4.81754 R11 4.52368 0.00000 0.00000 0.00098 0.00098 4.52466 R12 2.02393 0.00002 0.00000 0.00002 0.00002 2.02395 R13 2.02966 0.00002 0.00000 -0.00003 -0.00003 2.02963 R14 4.31309 -0.00006 0.00000 -0.00157 -0.00157 4.31152 R15 4.63681 -0.00002 0.00000 -0.00057 -0.00057 4.63624 R16 6.64523 0.00001 0.00000 -0.00227 -0.00227 6.64296 R17 4.59653 0.00001 0.00000 -0.00138 -0.00138 4.59516 R18 5.18471 -0.00001 0.00000 -0.00125 -0.00125 5.18346 R19 2.60090 -0.00025 0.00000 -0.00009 -0.00009 2.60082 R20 2.02876 0.00003 0.00000 0.00008 0.00008 2.02884 R21 2.67471 -0.00013 0.00000 -0.00024 -0.00024 2.67447 R22 2.01992 0.00004 0.00000 0.00013 0.00013 2.02006 R23 2.63373 0.00000 0.00000 0.00049 0.00049 2.63422 R24 2.74377 -0.00011 0.00000 0.00005 0.00005 2.74382 R25 2.73362 -0.00005 0.00000 -0.00022 -0.00022 2.73339 R26 2.03962 0.00000 0.00000 0.00000 0.00000 2.03962 R27 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R28 2.03987 0.00005 0.00000 -0.00005 -0.00005 2.03983 R29 2.04000 0.00000 0.00000 -0.00002 -0.00002 2.03999 R30 2.03204 0.00008 0.00000 0.00025 0.00025 2.03230 R31 2.04054 0.00002 0.00000 -0.00003 -0.00003 2.04050 A1 2.07067 0.00000 0.00000 0.00000 0.00000 2.07068 A2 2.08198 0.00001 0.00000 0.00000 0.00000 2.08198 A3 2.10165 -0.00001 0.00000 0.00005 0.00005 2.10171 A4 2.06250 0.00000 0.00000 0.00006 0.00006 2.06255 A5 2.12470 0.00002 0.00000 -0.00010 -0.00010 2.12461 A6 2.07287 -0.00002 0.00000 -0.00001 -0.00001 2.07286 A7 2.09210 0.00000 0.00000 -0.00005 -0.00005 2.09205 A8 2.09618 0.00005 0.00000 0.00015 0.00015 2.09633 A9 1.79684 -0.00005 0.00000 -0.00058 -0.00058 1.79626 A10 2.25447 -0.00004 0.00000 -0.00051 -0.00051 2.25396 A11 2.00819 -0.00003 0.00000 0.00012 0.00012 2.00831 A12 1.54410 0.00002 0.00000 -0.00013 -0.00013 1.54396 A13 1.25842 -0.00002 0.00000 0.00028 0.00028 1.25870 A14 2.11078 0.00003 0.00000 -0.00006 -0.00006 2.11072 A15 2.09658 0.00000 0.00000 0.00009 0.00009 2.09667 A16 1.76340 -0.00001 0.00000 0.00039 0.00039 1.76379 A17 2.20727 0.00000 0.00000 0.00049 0.00049 2.20776 A18 1.01183 -0.00003 0.00000 0.00014 0.00014 1.01197 A19 2.00555 -0.00004 0.00000 -0.00027 -0.00027 2.00528 A20 1.20964 0.00002 0.00000 -0.00003 -0.00003 1.20962 A21 2.19587 -0.00002 0.00000 0.00108 0.00108 2.19695 A22 1.59567 -0.00001 0.00000 -0.00006 -0.00006 1.59562 A23 1.81720 0.00009 0.00000 -0.00054 -0.00054 1.81666 A24 0.85873 -0.00002 0.00000 0.00077 0.00077 0.85950 A25 1.28840 0.00000 0.00000 0.00074 0.00074 1.28914 A26 1.95945 0.00009 0.00000 -0.00013 -0.00013 1.95932 A27 1.68925 0.00004 0.00000 -0.00024 -0.00024 1.68902 A28 0.74735 -0.00001 0.00000 -0.00018 -0.00018 0.74716 A29 2.38353 0.00008 0.00000 -0.00027 -0.00027 2.38325 A30 1.38975 -0.00002 0.00000 -0.00051 -0.00051 1.38924 A31 1.39845 0.00011 0.00000 0.00021 0.00021 1.39866 A32 1.78183 0.00010 0.00000 -0.00024 -0.00024 1.78159 A33 1.24363 -0.00004 0.00000 0.00009 0.00009 1.24373 A34 2.13013 0.00007 0.00000 -0.00014 -0.00014 2.12999 A35 2.05652 0.00002 0.00000 0.00058 0.00058 2.05710 A36 2.07945 -0.00025 0.00000 -0.00048 -0.00048 2.07897 A37 2.00620 0.00021 0.00000 0.00031 0.00031 2.00652 A38 1.84170 0.00000 0.00000 0.00019 0.00019 1.84189 A39 1.81473 0.00005 0.00000 0.00098 0.00098 1.81570 A40 0.70396 0.00000 0.00000 0.00013 0.00013 0.70409 A41 1.65323 0.00001 0.00000 0.00020 0.00020 1.65343 A42 1.22786 0.00001 0.00000 0.00033 0.00033 1.22818 A43 2.24039 0.00006 0.00000 0.00111 0.00111 2.24150 A44 2.23137 0.00000 0.00000 0.00027 0.00027 2.23163 A45 1.33596 -0.00001 0.00000 0.00025 0.00025 1.33621 A46 1.54304 0.00006 0.00000 0.00097 0.00097 1.54401 A47 2.07682 0.00004 0.00000 0.00017 0.00017 2.07699 A48 2.14372 -0.00007 0.00000 -0.00082 -0.00082 2.14290 A49 1.93434 0.00001 0.00000 -0.00013 -0.00013 1.93421 A50 1.97621 -0.00037 0.00000 -0.00022 -0.00022 1.97599 A51 2.11715 -0.00003 0.00000 -0.00008 -0.00009 2.11707 A52 1.85607 0.00002 0.00000 0.00003 0.00003 1.85610 A53 1.93100 0.00003 0.00000 -0.00004 -0.00004 1.93096 A54 1.92677 -0.00012 0.00000 -0.00012 -0.00012 1.92665 A55 1.91012 0.00001 0.00000 -0.00001 -0.00001 1.91011 A56 1.92709 0.00002 0.00000 0.00001 0.00001 1.92710 A57 1.91222 0.00003 0.00000 0.00012 0.00012 1.91234 A58 1.92212 0.00000 0.00000 0.00034 0.00034 1.92247 A59 1.94038 0.00001 0.00000 -0.00012 -0.00012 1.94025 A60 1.84213 -0.00003 0.00000 -0.00014 -0.00013 1.84199 A61 1.92410 0.00000 0.00000 0.00007 0.00007 1.92416 A62 1.90742 0.00001 0.00000 -0.00011 -0.00011 1.90731 A63 1.92597 0.00002 0.00000 -0.00005 -0.00005 1.92593 A64 1.24495 0.00002 0.00000 -0.00041 -0.00041 1.24454 D1 -0.05196 -0.00002 0.00000 -0.00011 -0.00011 -0.05207 D2 2.85740 -0.00003 0.00000 -0.00036 -0.00036 2.85704 D3 -2.93593 0.00001 0.00000 -0.00037 -0.00037 -2.93630 D4 -0.02657 -0.00001 0.00000 -0.00062 -0.00062 -0.02719 D5 0.07142 -0.00003 0.00000 -0.00026 -0.00026 0.07116 D6 2.75639 0.00000 0.00000 0.00032 0.00032 2.75671 D7 -1.82800 -0.00003 0.00000 -0.00007 -0.00007 -1.82806 D8 -1.94187 -0.00002 0.00000 0.00054 0.00054 -1.94133 D9 2.95374 -0.00005 0.00000 -0.00001 -0.00001 2.95373 D10 -0.64448 -0.00003 0.00000 0.00057 0.00057 -0.64390 D11 1.05432 -0.00006 0.00000 0.00019 0.00019 1.05451 D12 0.94045 -0.00005 0.00000 0.00079 0.00079 0.94124 D13 0.57633 0.00004 0.00000 0.00030 0.00030 0.57663 D14 -2.97915 0.00000 0.00000 -0.00042 -0.00042 -2.97957 D15 -1.00449 0.00001 0.00000 0.00007 0.00007 -1.00442 D16 -0.92515 -0.00001 0.00000 0.00011 0.00011 -0.92504 D17 -1.43869 0.00009 0.00000 -0.00111 -0.00111 -1.43980 D18 -2.79884 0.00003 0.00000 0.00006 0.00006 -2.79877 D19 -0.07113 -0.00001 0.00000 -0.00066 -0.00066 -0.07179 D20 1.90353 0.00000 0.00000 -0.00017 -0.00017 1.90336 D21 1.98287 -0.00002 0.00000 -0.00013 -0.00013 1.98274 D22 1.46933 0.00008 0.00000 -0.00135 -0.00135 1.46798 D23 -0.85658 0.00002 0.00000 -0.00047 -0.00047 -0.85705 D24 1.33135 -0.00022 0.00000 -0.00123 -0.00123 1.33013 D25 0.91690 0.00000 0.00000 -0.00030 -0.00030 0.91659 D26 -1.36003 0.00006 0.00000 -0.00001 -0.00001 -1.36004 D27 1.40749 -0.00009 0.00000 0.00074 0.00074 1.40823 D28 -0.86944 -0.00003 0.00000 0.00104 0.00104 -0.86841 D29 -2.35334 0.00006 0.00000 -0.00174 -0.00174 -2.35508 D30 2.05807 0.00004 0.00000 -0.00127 -0.00127 2.05680 D31 -0.31230 0.00002 0.00000 -0.00133 -0.00133 -0.31363 D32 1.36518 -0.00004 0.00000 -0.00057 -0.00057 1.36461 D33 1.21221 -0.00002 0.00000 -0.00102 -0.00103 1.21118 D34 -0.04502 -0.00001 0.00000 0.00047 0.00047 -0.04454 D35 -0.46532 -0.00002 0.00000 0.00028 0.00028 -0.46503 D36 -0.02461 -0.00001 0.00000 0.00047 0.00047 -0.02414 D37 -1.68924 -0.00003 0.00000 -0.00019 -0.00019 -1.68942 D38 2.02354 0.00001 0.00000 0.00143 0.00143 2.02496 D39 -0.12071 -0.00003 0.00000 0.00070 0.00070 -0.12002 D40 -0.54102 -0.00004 0.00000 0.00051 0.00051 -0.54051 D41 -0.10031 -0.00003 0.00000 0.00069 0.00069 -0.09961 D42 -1.76494 -0.00005 0.00000 0.00004 0.00004 -1.76490 D43 1.94784 -0.00001 0.00000 0.00165 0.00165 1.94949 D44 0.40530 0.00002 0.00000 0.00030 0.00030 0.40560 D45 -0.01500 0.00001 0.00000 0.00010 0.00011 -0.01489 D46 0.42571 0.00001 0.00000 0.00029 0.00029 0.42600 D47 -1.23892 -0.00001 0.00000 -0.00036 -0.00036 -1.23928 D48 2.47385 0.00003 0.00000 0.00125 0.00125 2.47510 D49 1.71459 0.00003 0.00000 0.00033 0.00033 1.71492 D50 1.29428 0.00002 0.00000 0.00014 0.00014 1.29442 D51 1.73500 0.00003 0.00000 0.00033 0.00033 1.73532 D52 0.07036 0.00000 0.00000 -0.00033 -0.00033 0.07004 D53 -2.50005 0.00005 0.00000 0.00128 0.00128 -2.49876 D54 -1.99971 0.00004 0.00000 0.00121 0.00121 -1.99851 D55 -2.42002 0.00003 0.00000 0.00101 0.00101 -2.41900 D56 -1.97930 0.00004 0.00000 0.00120 0.00120 -1.97810 D57 2.63925 0.00002 0.00000 0.00055 0.00055 2.63980 D58 0.06884 0.00006 0.00000 0.00216 0.00216 0.07100 D59 2.86759 0.00001 0.00000 0.00009 0.00009 2.86769 D60 2.55166 -0.00003 0.00000 -0.00008 -0.00008 2.55158 D61 2.71084 0.00010 0.00000 0.00073 0.00073 2.71157 D62 -1.31739 0.00004 0.00000 -0.00045 -0.00045 -1.31784 D63 1.26732 0.00000 0.00000 0.00049 0.00049 1.26781 D64 1.07529 0.00001 0.00000 -0.00359 -0.00359 1.07170 D65 1.25348 0.00001 0.00000 -0.00341 -0.00341 1.25008 D66 1.35776 0.00003 0.00000 -0.00346 -0.00346 1.35430 D67 -1.00613 0.00002 0.00000 -0.00418 -0.00418 -1.01031 D68 2.66593 0.00005 0.00000 -0.00279 -0.00279 2.66314 D69 3.11432 -0.00012 0.00000 -0.00278 -0.00278 3.11154 D70 -1.09614 -0.00007 0.00000 -0.00280 -0.00280 -1.09894 D71 1.02356 -0.00009 0.00000 -0.00275 -0.00275 1.02081 D72 -1.47749 -0.00002 0.00000 0.00324 0.00324 -1.47424 D73 0.66040 -0.00001 0.00000 0.00348 0.00348 0.66388 D74 2.74888 -0.00001 0.00000 0.00328 0.00328 2.75216 D75 -1.05244 0.00001 0.00000 -0.00156 -0.00156 -1.05400 D76 1.08431 0.00001 0.00000 -0.00117 -0.00117 1.08314 D77 -3.09027 0.00004 0.00000 -0.00129 -0.00129 -3.09156 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.006079 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-5.232247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226033 1.459265 0.019096 2 1 0 -2.224115 1.491201 -0.373737 3 6 0 -0.424426 0.356984 -0.280137 4 1 0 -0.854997 -0.442353 -0.853623 5 6 0 -0.670428 2.602724 0.532754 6 1 0 -1.256705 3.498872 0.598119 7 1 0 0.142692 2.539939 1.229080 8 6 0 0.932807 0.385073 -0.104807 9 1 0 1.373780 0.952862 0.689083 10 1 0 1.541538 -0.416516 -0.479573 11 6 0 0.704493 3.199794 -1.002931 12 6 0 1.506881 2.161078 -1.416963 13 1 0 1.121105 3.913119 -0.317180 14 1 0 2.484966 2.062521 -0.997049 15 8 0 -0.260237 3.723169 -1.896443 16 8 0 1.470260 1.649470 -2.713137 17 6 0 0.314825 4.562677 -2.932174 18 1 0 -0.505138 4.873210 -3.561591 19 1 0 0.786981 5.436385 -2.497450 20 1 0 1.040879 4.007383 -3.506335 21 6 0 0.247494 1.123369 -3.279067 22 1 0 0.115670 0.092656 -2.986489 23 1 0 -0.603224 1.707757 -2.976823 24 1 0 0.378075 1.176201 -4.349627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073083 0.000000 3 C 1.395398 2.129340 0.000000 4 H 2.124961 2.417314 1.073880 0.000000 5 C 1.371145 2.114510 2.400970 3.350910 0.000000 6 H 2.120425 2.431281 3.366820 4.219262 1.072882 7 H 2.122574 3.044774 2.713788 3.771882 1.072369 8 C 2.414505 3.355891 1.368800 2.107511 2.809773 9 H 2.732097 3.790019 2.127911 3.048609 2.631591 10 H 3.380336 4.222645 2.122049 2.425688 3.877294 11 C 2.793011 3.448467 3.143002 3.964787 2.145980 12 C 3.166011 3.931589 2.876990 3.560010 2.955862 13 H 3.412263 4.130301 3.877645 4.812784 2.376786 14 H 3.894609 4.784388 3.447809 4.177358 3.548046 15 O 3.118864 3.340229 3.737727 4.335065 2.706410 16 O 3.843340 4.375642 3.343627 3.638727 4.003379 17 C 4.551418 4.735587 5.026693 5.544293 4.100960 18 H 4.999603 4.955329 5.583077 5.975844 4.684666 19 H 5.118858 5.398271 5.673120 6.321219 4.397250 20 H 4.905146 5.177309 5.087326 5.516464 4.606070 21 C 3.627945 3.832114 3.167397 3.090267 4.190591 22 H 3.563892 3.775844 2.772348 2.403653 4.393571 23 H 3.070044 3.074124 3.021369 3.032217 3.622515 24 H 4.662513 4.762176 4.227987 4.045025 5.193455 6 7 8 9 10 6 H 0.000000 7 H 1.809966 0.000000 8 C 3.870893 2.654615 0.000000 9 H 3.661952 2.079901 1.071029 0.000000 10 H 4.931718 3.690107 1.074033 1.808064 0.000000 11 C 2.549334 2.394347 2.963345 2.891290 3.748633 12 C 3.672554 3.001014 2.281558 2.431652 2.742971 13 H 2.581347 2.287758 3.539445 3.136803 4.353030 14 H 4.313672 3.266470 2.453391 2.304153 2.702492 15 O 2.695570 3.366196 3.971927 4.126688 4.731903 16 O 4.671299 4.253991 2.948040 3.474143 3.043384 17 C 4.008037 4.630025 5.082154 5.221652 5.684403 18 H 4.444867 5.367901 5.844692 6.080106 6.455147 19 H 4.184872 4.763563 5.591222 5.531754 6.236796 20 H 4.731175 5.038282 4.970232 5.200236 5.383570 21 C 4.789384 4.726631 3.330265 4.128415 3.447168 22 H 5.131776 4.874520 3.009537 3.979023 2.928649 23 H 4.051585 4.351843 3.515304 4.232881 3.917754 24 H 5.705041 5.747796 4.353403 5.141003 4.343698 11 12 13 14 15 11 C 0.000000 12 C 1.376292 0.000000 13 H 1.073616 2.104280 0.000000 14 H 2.112702 1.068967 2.397301 0.000000 15 O 1.415270 2.406810 2.106717 3.332086 0.000000 16 O 2.432017 1.393969 3.314607 2.035976 2.821672 17 C 2.394007 3.079699 2.812509 3.834710 1.451967 18 H 3.287898 4.000414 3.754017 4.839170 2.038453 19 H 2.691232 3.523258 2.680588 4.064150 2.095944 20 H 2.651865 2.826920 3.191557 3.487749 2.089362 21 C 3.114673 2.475950 4.161571 3.331050 2.988043 22 H 3.733032 2.945717 4.767814 3.667670 3.809217 23 H 2.798670 2.662932 3.861429 3.685415 2.312304 24 H 3.924520 3.293131 4.929853 4.057627 3.593411 16 17 18 19 20 16 O 0.000000 17 C 3.141621 0.000000 18 H 3.874864 1.079322 0.000000 19 H 3.854103 1.084104 1.766106 0.000000 20 H 2.524536 1.079429 1.772817 1.767586 0.000000 21 C 1.446449 3.457413 3.835047 4.416342 2.999774 22 H 2.081659 4.474785 4.854878 5.407888 4.056025 23 H 2.090996 2.999230 3.220508 4.008133 2.876063 24 H 2.023599 3.671702 3.881874 4.663361 3.027547 21 22 23 24 21 C 0.000000 22 H 1.079514 0.000000 23 H 1.075445 1.767895 0.000000 24 H 1.079788 1.760986 1.769206 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.700432 1.008131 0.905912 2 1 0 1.566859 1.211886 1.950972 3 6 0 2.155755 -0.254224 0.523452 4 1 0 2.402138 -0.959561 1.294823 5 6 0 1.148026 1.856470 -0.018862 6 1 0 0.646024 2.747262 0.306037 7 1 0 1.540056 1.893968 -1.016299 8 6 0 2.041303 -0.700791 -0.765381 9 1 0 2.108948 -0.022220 -1.591255 10 1 0 2.261015 -1.724999 -1.002600 11 6 0 -0.543561 0.748022 -0.736570 12 6 0 -0.212099 -0.541456 -1.085225 13 1 0 -0.649725 1.469363 -1.524635 14 1 0 -0.009361 -0.765267 -2.110650 15 8 0 -1.374839 0.965274 0.388049 16 8 0 -0.726650 -1.657239 -0.426881 17 6 0 -2.771684 0.660574 0.134689 18 1 0 -3.293639 0.833563 1.063437 19 1 0 -3.172439 1.314344 -0.631641 20 1 0 -2.882324 -0.367998 -0.173474 21 6 0 -0.544983 -1.840009 0.996428 22 1 0 0.410759 -2.301797 1.193042 23 1 0 -0.621128 -0.904256 1.520976 24 1 0 -1.334405 -2.508872 1.305259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7314181 1.1754587 0.9061796 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4372603567 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083919963 A.U. after 10 cycles Convg = 0.5268D-08 -V/T = 2.0025 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 -0.000024003 -0.000019934 -0.000020482 2 1 -0.000013966 -0.000003500 0.000018512 3 6 -0.000067519 -0.000029700 -0.000106495 4 1 -0.000012055 -0.000029838 0.000045927 5 6 0.000077633 -0.000033657 -0.000022658 6 1 -0.000035686 0.000047935 -0.000009011 7 1 -0.000012715 0.000044765 0.000018255 8 6 0.000079578 0.000197367 -0.000087109 9 1 -0.000005542 -0.000039256 0.000061638 10 1 0.000046546 -0.000016709 0.000029472 11 6 0.000082040 0.000027428 0.000086670 12 6 -0.000138313 -0.000001321 -0.000041909 13 1 0.000059654 -0.000091259 0.000014007 14 1 0.000009903 0.000031322 -0.000043481 15 8 -0.000068417 -0.000108823 -0.000091807 16 8 0.000053670 -0.000039218 0.000062118 17 6 0.000021039 -0.000000091 0.000082225 18 1 0.000009293 -0.000039791 -0.000030671 19 1 -0.000033815 0.000019139 -0.000008709 20 1 0.000042801 -0.000065691 0.000027803 21 6 -0.000082504 0.000056521 -0.000017989 22 1 0.000005027 -0.000006331 0.000003435 23 1 -0.000023760 0.000065990 0.000057115 24 1 0.000031109 0.000034654 -0.000026857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197367 RMS 0.000055429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268623 RMS 0.000049837 Search for a saddle point. Step number 104 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04688 0.00129 0.00248 0.00424 0.00506 Eigenvalues --- 0.00884 0.01243 0.01334 0.01577 0.01681 Eigenvalues --- 0.01762 0.01894 0.02177 0.02303 0.02553 Eigenvalues --- 0.02892 0.03363 0.03684 0.04407 0.05015 Eigenvalues --- 0.06063 0.06747 0.07111 0.07866 0.08427 Eigenvalues --- 0.08940 0.09535 0.09688 0.10405 0.10691 Eigenvalues --- 0.11217 0.12189 0.12542 0.13086 0.14057 Eigenvalues --- 0.14570 0.14943 0.15516 0.16213 0.17550 Eigenvalues --- 0.20921 0.22112 0.27513 0.29849 0.30149 Eigenvalues --- 0.30461 0.30929 0.31145 0.32172 0.33366 Eigenvalues --- 0.34191 0.34541 0.37641 0.37791 0.39434 Eigenvalues --- 0.39778 0.39924 0.40234 0.40523 0.41040 Eigenvalues --- 0.41893 0.44006 0.46221 0.47749 0.66718 Eigenvalues --- 1.67454 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 R9 1 -0.44569 -0.33836 -0.29429 -0.22473 -0.20082 D6 D53 D10 D57 D18 1 -0.19992 0.16477 -0.15575 -0.14803 0.14294 RFO step: Lambda0=6.008316692D-08 Lambda=-6.74558198D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075673 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02783 0.00001 0.00000 0.00002 0.00002 2.02785 R2 2.63692 -0.00002 0.00000 0.00001 0.00001 2.63694 R3 2.59109 0.00002 0.00000 -0.00012 -0.00012 2.59097 R4 2.02934 0.00000 0.00000 -0.00001 -0.00001 2.02933 R5 2.58666 0.00008 0.00000 0.00006 0.00006 2.58671 R6 2.02745 0.00003 0.00000 0.00008 0.00008 2.02753 R7 2.02648 0.00000 0.00000 -0.00004 -0.00004 2.02645 R8 4.05531 -0.00001 0.00000 0.00089 0.00089 4.05621 R9 4.49148 -0.00003 0.00000 0.00135 0.00135 4.49283 R10 4.81754 0.00003 0.00000 0.00053 0.00053 4.81808 R11 4.52466 -0.00001 0.00000 0.00066 0.00066 4.52532 R12 2.02395 0.00001 0.00000 -0.00002 -0.00002 2.02393 R13 2.02963 0.00004 0.00000 0.00001 0.00001 2.02964 R14 4.31152 -0.00005 0.00000 -0.00043 -0.00043 4.31109 R15 4.63624 -0.00002 0.00000 -0.00081 -0.00081 4.63543 R16 6.64296 0.00001 0.00000 -0.00080 -0.00080 6.64216 R17 4.59516 0.00001 0.00000 0.00008 0.00008 4.59524 R18 5.18346 -0.00001 0.00000 -0.00037 -0.00037 5.18309 R19 2.60082 -0.00019 0.00000 0.00002 0.00002 2.60084 R20 2.02884 -0.00001 0.00000 -0.00007 -0.00007 2.02877 R21 2.67447 -0.00004 0.00000 0.00011 0.00011 2.67459 R22 2.02006 0.00000 0.00000 -0.00007 -0.00007 2.01999 R23 2.63422 -0.00006 0.00000 -0.00013 -0.00013 2.63409 R24 2.74382 -0.00008 0.00000 0.00003 0.00003 2.74386 R25 2.73339 0.00000 0.00000 0.00003 0.00003 2.73342 R26 2.03962 0.00000 0.00000 0.00001 0.00001 2.03963 R27 2.04866 0.00000 0.00000 0.00000 0.00000 2.04865 R28 2.03983 0.00005 0.00000 -0.00001 -0.00001 2.03982 R29 2.03999 0.00001 0.00000 0.00001 0.00001 2.04000 R30 2.03230 0.00000 0.00000 -0.00013 -0.00013 2.03217 R31 2.04050 0.00003 0.00000 0.00003 0.00003 2.04053 A1 2.07068 -0.00001 0.00000 -0.00001 -0.00002 2.07066 A2 2.08198 0.00000 0.00000 -0.00003 -0.00003 2.08195 A3 2.10171 0.00000 0.00000 0.00003 0.00003 2.10174 A4 2.06255 -0.00001 0.00000 0.00000 0.00000 2.06256 A5 2.12461 0.00000 0.00000 -0.00016 -0.00016 2.12445 A6 2.07286 0.00001 0.00000 0.00007 0.00007 2.07293 A7 2.09205 0.00000 0.00000 0.00003 0.00003 2.09208 A8 2.09633 0.00004 0.00000 0.00003 0.00003 2.09637 A9 1.79626 -0.00003 0.00000 -0.00006 -0.00006 1.79620 A10 2.25396 -0.00003 0.00000 -0.00032 -0.00032 2.25364 A11 2.00831 -0.00004 0.00000 0.00007 0.00007 2.00838 A12 1.54396 0.00002 0.00000 0.00027 0.00027 1.54423 A13 1.25870 -0.00002 0.00000 -0.00026 -0.00026 1.25844 A14 2.11072 0.00002 0.00000 -0.00005 -0.00005 2.11067 A15 2.09667 0.00000 0.00000 -0.00004 -0.00004 2.09664 A16 1.76379 -0.00001 0.00000 -0.00007 -0.00007 1.76371 A17 2.20776 0.00000 0.00000 0.00008 0.00008 2.20784 A18 1.01197 -0.00003 0.00000 -0.00065 -0.00065 1.01132 A19 2.00528 -0.00003 0.00000 0.00002 0.00002 2.00530 A20 1.20962 0.00003 0.00000 0.00063 0.00063 1.21025 A21 2.19695 -0.00002 0.00000 -0.00021 -0.00021 2.19674 A22 1.59562 0.00000 0.00000 -0.00044 -0.00044 1.59517 A23 1.81666 0.00007 0.00000 0.00078 0.00078 1.81744 A24 0.85950 -0.00002 0.00000 0.00015 0.00015 0.85964 A25 1.28914 0.00000 0.00000 0.00019 0.00019 1.28934 A26 1.95932 0.00007 0.00000 -0.00010 -0.00010 1.95922 A27 1.68902 0.00004 0.00000 -0.00040 -0.00040 1.68861 A28 0.74716 -0.00001 0.00000 -0.00007 -0.00007 0.74709 A29 2.38325 0.00007 0.00000 -0.00020 -0.00020 2.38305 A30 1.38924 0.00000 0.00000 0.00065 0.00065 1.38989 A31 1.39866 0.00009 0.00000 -0.00063 -0.00063 1.39803 A32 1.78159 0.00008 0.00000 0.00038 0.00038 1.78198 A33 1.24373 -0.00003 0.00000 0.00005 0.00005 1.24378 A34 2.12999 0.00006 0.00000 -0.00060 -0.00060 2.12939 A35 2.05710 -0.00001 0.00000 0.00010 0.00010 2.05720 A36 2.07897 -0.00021 0.00000 -0.00002 -0.00002 2.07896 A37 2.00652 0.00019 0.00000 0.00004 0.00004 2.00656 A38 1.84189 0.00000 0.00000 -0.00005 -0.00005 1.84183 A39 1.81570 0.00004 0.00000 0.00051 0.00051 1.81621 A40 0.70409 0.00000 0.00000 0.00004 0.00004 0.70412 A41 1.65343 0.00001 0.00000 -0.00055 -0.00055 1.65288 A42 1.22818 0.00001 0.00000 0.00024 0.00024 1.22842 A43 2.24150 0.00005 0.00000 0.00071 0.00071 2.24221 A44 2.23163 0.00000 0.00000 0.00000 0.00000 2.23163 A45 1.33621 0.00000 0.00000 -0.00060 -0.00060 1.33560 A46 1.54401 0.00005 0.00000 0.00078 0.00078 1.54478 A47 2.07699 0.00003 0.00000 -0.00001 -0.00001 2.07698 A48 2.14290 -0.00007 0.00000 -0.00018 -0.00018 2.14272 A49 1.93421 0.00003 0.00000 0.00006 0.00006 1.93427 A50 1.97599 -0.00027 0.00000 0.00008 0.00008 1.97606 A51 2.11707 -0.00003 0.00000 0.00013 0.00013 2.11719 A52 1.85610 0.00002 0.00000 -0.00003 -0.00003 1.85607 A53 1.93096 0.00003 0.00000 -0.00001 -0.00001 1.93095 A54 1.92665 -0.00010 0.00000 0.00001 0.00001 1.92666 A55 1.91011 0.00001 0.00000 -0.00001 -0.00001 1.91011 A56 1.92710 0.00001 0.00000 -0.00005 -0.00005 1.92705 A57 1.91234 0.00003 0.00000 0.00008 0.00008 1.91242 A58 1.92247 -0.00002 0.00000 -0.00009 -0.00009 1.92238 A59 1.94025 0.00002 0.00000 0.00019 0.00019 1.94044 A60 1.84199 -0.00003 0.00000 0.00000 0.00000 1.84199 A61 1.92416 -0.00001 0.00000 -0.00006 -0.00006 1.92411 A62 1.90731 0.00002 0.00000 0.00000 0.00000 1.90731 A63 1.92593 0.00001 0.00000 -0.00004 -0.00004 1.92588 A64 1.24454 0.00001 0.00000 0.00087 0.00087 1.24541 D1 -0.05207 -0.00002 0.00000 -0.00006 -0.00006 -0.05213 D2 2.85704 -0.00002 0.00000 -0.00046 -0.00046 2.85658 D3 -2.93630 0.00001 0.00000 0.00000 0.00000 -2.93630 D4 -0.02719 0.00000 0.00000 -0.00041 -0.00041 -0.02759 D5 0.07116 -0.00002 0.00000 -0.00017 -0.00017 0.07099 D6 2.75671 -0.00002 0.00000 0.00020 0.00020 2.75691 D7 -1.82806 -0.00002 0.00000 0.00009 0.00009 -1.82797 D8 -1.94133 -0.00002 0.00000 -0.00033 -0.00033 -1.94166 D9 2.95373 -0.00005 0.00000 -0.00023 -0.00023 2.95351 D10 -0.64390 -0.00004 0.00000 0.00014 0.00014 -0.64376 D11 1.05451 -0.00005 0.00000 0.00004 0.00004 1.05455 D12 0.94124 -0.00005 0.00000 -0.00038 -0.00038 0.94086 D13 0.57663 0.00004 0.00000 -0.00002 -0.00002 0.57661 D14 -2.97957 0.00000 0.00000 -0.00021 -0.00021 -2.97978 D15 -1.00442 0.00001 0.00000 -0.00026 -0.00026 -1.00468 D16 -0.92504 0.00000 0.00000 -0.00089 -0.00089 -0.92592 D17 -1.43980 0.00008 0.00000 0.00046 0.00046 -1.43934 D18 -2.79877 0.00004 0.00000 -0.00044 -0.00044 -2.79921 D19 -0.07179 -0.00001 0.00000 -0.00062 -0.00062 -0.07241 D20 1.90336 0.00000 0.00000 -0.00068 -0.00068 1.90269 D21 1.98274 -0.00001 0.00000 -0.00130 -0.00130 1.98144 D22 1.46798 0.00007 0.00000 0.00004 0.00004 1.46802 D23 -0.85705 0.00001 0.00000 0.00108 0.00108 -0.85597 D24 1.33013 -0.00018 0.00000 0.00078 0.00078 1.33091 D25 0.91659 -0.00001 0.00000 0.00126 0.00126 0.91786 D26 -1.36004 0.00005 0.00000 0.00121 0.00121 -1.35883 D27 1.40823 -0.00009 0.00000 0.00015 0.00015 1.40838 D28 -0.86841 -0.00003 0.00000 0.00010 0.00010 -0.86831 D29 -2.35508 0.00005 0.00000 0.00015 0.00015 -2.35493 D30 2.05680 0.00004 0.00000 0.00049 0.00049 2.05729 D31 -0.31363 0.00001 0.00000 -0.00032 -0.00032 -0.31394 D32 1.36461 -0.00004 0.00000 -0.00093 -0.00093 1.36368 D33 1.21118 -0.00001 0.00000 -0.00098 -0.00098 1.21021 D34 -0.04454 0.00000 0.00000 -0.00129 -0.00129 -0.04583 D35 -0.46503 -0.00001 0.00000 -0.00104 -0.00104 -0.46607 D36 -0.02414 0.00000 0.00000 -0.00187 -0.00187 -0.02600 D37 -1.68942 -0.00003 0.00000 -0.00101 -0.00101 -1.69043 D38 2.02496 0.00000 0.00000 -0.00077 -0.00077 2.02420 D39 -0.12002 -0.00002 0.00000 -0.00196 -0.00196 -0.12198 D40 -0.54051 -0.00003 0.00000 -0.00171 -0.00171 -0.54222 D41 -0.09961 -0.00002 0.00000 -0.00253 -0.00253 -0.10214 D42 -1.76490 -0.00004 0.00000 -0.00167 -0.00167 -1.76657 D43 1.94949 -0.00001 0.00000 -0.00143 -0.00143 1.94805 D44 0.40560 0.00001 0.00000 -0.00116 -0.00116 0.40444 D45 -0.01489 0.00000 0.00000 -0.00091 -0.00091 -0.01580 D46 0.42600 0.00002 0.00000 -0.00173 -0.00173 0.42427 D47 -1.23928 -0.00001 0.00000 -0.00087 -0.00087 -1.24016 D48 2.47510 0.00002 0.00000 -0.00064 -0.00064 2.47447 D49 1.71492 0.00002 0.00000 -0.00090 -0.00090 1.71401 D50 1.29442 0.00001 0.00000 -0.00065 -0.00065 1.29377 D51 1.73532 0.00003 0.00000 -0.00148 -0.00148 1.73384 D52 0.07004 0.00000 0.00000 -0.00062 -0.00062 0.06942 D53 -2.49876 0.00003 0.00000 -0.00038 -0.00038 -2.49914 D54 -1.99851 0.00003 0.00000 -0.00067 -0.00067 -1.99918 D55 -2.41900 0.00002 0.00000 -0.00042 -0.00042 -2.41942 D56 -1.97810 0.00003 0.00000 -0.00124 -0.00124 -1.97935 D57 2.63980 0.00001 0.00000 -0.00038 -0.00038 2.63941 D58 0.07100 0.00004 0.00000 -0.00015 -0.00015 0.07085 D59 2.86769 0.00002 0.00000 0.00102 0.00102 2.86871 D60 2.55158 -0.00003 0.00000 0.00125 0.00125 2.55283 D61 2.71157 0.00009 0.00000 0.00070 0.00070 2.71227 D62 -1.31784 0.00004 0.00000 0.00060 0.00060 -1.31724 D63 1.26781 -0.00001 0.00000 0.00085 0.00085 1.26866 D64 1.07170 0.00002 0.00000 -0.00023 -0.00023 1.07147 D65 1.25008 0.00002 0.00000 -0.00079 -0.00079 1.24929 D66 1.35430 0.00004 0.00000 0.00010 0.00010 1.35439 D67 -1.01031 0.00004 0.00000 -0.00048 -0.00048 -1.01079 D68 2.66314 0.00006 0.00000 -0.00025 -0.00025 2.66289 D69 3.11154 -0.00010 0.00000 -0.00133 -0.00133 3.11021 D70 -1.09894 -0.00006 0.00000 -0.00136 -0.00136 -1.10030 D71 1.02081 -0.00007 0.00000 -0.00126 -0.00126 1.01955 D72 -1.47424 -0.00002 0.00000 -0.00089 -0.00089 -1.47513 D73 0.66388 -0.00002 0.00000 -0.00090 -0.00090 0.66298 D74 2.75216 -0.00001 0.00000 -0.00085 -0.00085 2.75131 D75 -1.05400 0.00002 0.00000 0.00057 0.00058 -1.05343 D76 1.08314 0.00001 0.00000 0.00055 0.00055 1.08369 D77 -3.09156 0.00004 0.00000 0.00049 0.00049 -3.09107 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003638 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-3.072182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225955 1.458874 0.018618 2 1 0 -2.223793 1.490599 -0.374875 3 6 0 -0.423926 0.356753 -0.280110 4 1 0 -0.853974 -0.442684 -0.853836 5 6 0 -0.670974 2.602428 0.532566 6 1 0 -1.257442 3.498540 0.597372 7 1 0 0.141805 2.539897 1.229283 8 6 0 0.933265 0.385496 -0.104327 9 1 0 1.373663 0.953722 0.689555 10 1 0 1.542432 -0.416035 -0.478519 11 6 0 0.704960 3.199868 -1.002729 12 6 0 1.506837 2.160891 -1.417137 13 1 0 1.121829 3.912778 -0.316763 14 1 0 2.485061 2.062052 -0.997704 15 8 0 -0.259757 3.723841 -1.896000 16 8 0 1.469453 1.649648 -2.713362 17 6 0 0.315456 4.562698 -2.932201 18 1 0 -0.504404 4.872580 -3.562081 19 1 0 0.787278 5.436836 -2.497987 20 1 0 1.041741 4.007111 -3.505781 21 6 0 0.246434 1.123625 -3.278860 22 1 0 0.115355 0.092548 -2.987203 23 1 0 -0.604351 1.707181 -2.975438 24 1 0 0.376149 1.177593 -4.349483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073091 0.000000 3 C 1.395406 2.129345 0.000000 4 H 2.124963 2.417311 1.073873 0.000000 5 C 1.371080 2.114440 2.400943 3.350866 0.000000 6 H 2.120421 2.431239 3.366831 4.219246 1.072922 7 H 2.122519 3.044734 2.713750 3.771837 1.072350 8 C 2.414433 3.355811 1.368829 2.107575 2.809626 9 H 2.731912 3.789846 2.127897 3.048667 2.631238 10 H 3.380294 4.222611 2.122057 2.425764 3.877186 11 C 2.793321 3.448680 3.143225 3.964925 2.146452 12 C 3.165812 3.931056 2.876732 3.559401 2.956206 13 H 3.412655 4.130800 3.877630 4.812722 2.377503 14 H 3.894659 4.784117 3.447490 4.176548 3.548843 15 O 3.119195 3.340453 3.738360 4.335797 2.706400 16 O 3.842568 4.374229 3.343228 3.637857 4.003157 17 C 4.551593 4.735556 5.026952 5.544458 4.101258 18 H 4.999543 4.955035 5.583055 5.975686 4.684813 19 H 5.119628 5.398791 5.673909 6.321843 4.398253 20 H 4.904829 5.176786 5.087067 5.516088 4.605950 21 C 3.626800 3.830120 3.167014 3.089492 4.189924 22 H 3.563834 3.774972 2.772901 2.403607 4.393925 23 H 3.067966 3.071225 3.020100 3.030747 3.621049 24 H 4.661133 4.759745 4.227729 4.044508 5.192400 6 7 8 9 10 6 H 0.000000 7 H 1.810028 0.000000 8 C 3.870739 2.654499 0.000000 9 H 3.661599 2.079599 1.071018 0.000000 10 H 4.931605 3.689970 1.074037 1.808070 0.000000 11 C 2.549617 2.394698 2.963096 2.890702 3.748454 12 C 3.672709 3.001749 2.281333 2.431695 2.742775 13 H 2.582279 2.288123 3.538701 3.135620 4.352206 14 H 4.314405 3.267821 2.452963 2.304440 2.701669 15 O 2.695002 3.366061 3.972145 4.126344 4.732410 16 O 4.670687 4.254367 2.948328 3.474670 3.044157 17 C 4.008032 4.630316 5.082084 5.221267 5.684523 18 H 4.444783 5.368069 5.844388 6.079555 6.455024 19 H 4.185585 4.764602 5.591687 5.531961 6.237356 20 H 4.730830 5.038198 4.969684 5.199443 5.383236 21 C 4.788219 4.726534 3.330800 4.128902 3.448488 22 H 5.131718 4.875343 3.010942 3.980391 2.930648 23 H 4.049748 4.350844 3.514882 4.232306 3.918077 24 H 5.703226 5.747470 4.354210 5.141697 4.345598 11 12 13 14 15 11 C 0.000000 12 C 1.376305 0.000000 13 H 1.073578 2.104320 0.000000 14 H 2.112678 1.068931 2.397346 0.000000 15 O 1.415330 2.406860 2.106766 3.332041 0.000000 16 O 2.431850 1.393903 3.314556 2.035931 2.821440 17 C 2.394135 3.079527 2.813031 3.834409 1.451986 18 H 3.287979 3.999892 3.754722 4.838594 2.038450 19 H 2.691951 3.523893 2.681868 4.064786 2.095954 20 H 2.651478 2.826178 3.191418 3.486672 2.089386 21 C 3.114772 2.475994 4.161695 3.331030 2.988253 22 H 3.733792 2.946077 4.768479 3.667772 3.810213 23 H 2.798927 2.662944 3.861723 3.685353 2.313190 24 H 3.924089 3.293020 4.929513 4.057609 3.592678 16 17 18 19 20 16 O 0.000000 17 C 3.140933 0.000000 18 H 3.873464 1.079326 0.000000 19 H 3.854159 1.084101 1.766104 0.000000 20 H 2.523589 1.079426 1.772785 1.767629 0.000000 21 C 1.446466 3.457190 3.833880 4.416567 2.999750 22 H 2.081617 4.474964 4.854203 5.408533 4.055973 23 H 2.091090 3.000315 3.220852 4.009354 2.877596 24 H 2.023621 3.670328 3.879215 4.662426 3.026718 21 22 23 24 21 C 0.000000 22 H 1.079521 0.000000 23 H 1.075379 1.767811 0.000000 24 H 1.079802 1.761006 1.769136 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.700286 1.007476 0.906361 2 1 0 1.566378 1.210278 1.951572 3 6 0 2.155934 -0.254475 0.522925 4 1 0 2.402261 -0.960425 1.293743 5 6 0 1.147965 1.856498 -0.017740 6 1 0 0.645525 2.746849 0.307825 7 1 0 1.540099 1.894878 -1.015082 8 6 0 2.041353 -0.699967 -0.766301 9 1 0 2.108654 -0.020626 -1.591555 10 1 0 2.261480 -1.723875 -1.004443 11 6 0 -0.543649 0.748077 -0.736838 12 6 0 -0.212012 -0.541448 -1.085200 13 1 0 -0.649534 1.469364 -1.524938 14 1 0 -0.009423 -0.765488 -2.110568 15 8 0 -1.375188 0.965449 0.387640 16 8 0 -0.726566 -1.656947 -0.426518 17 6 0 -2.771879 0.659841 0.134420 18 1 0 -3.293697 0.831738 1.063453 19 1 0 -3.173349 1.313889 -0.631295 20 1 0 -2.881819 -0.368604 -0.174410 21 6 0 -0.544552 -1.839665 0.996769 22 1 0 0.410773 -2.302494 1.193006 23 1 0 -0.619400 -0.903885 1.521319 24 1 0 -1.334590 -2.507629 1.306020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7317009 1.1753134 0.9062589 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4417319461 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083920444 A.U. after 10 cycles Convg = 0.2013D-08 -V/T = 2.0025 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 -0.000052196 -0.000016819 -0.000027032 2 1 -0.000014617 -0.000008569 0.000025789 3 6 -0.000010527 -0.000012746 -0.000125061 4 1 -0.000008601 -0.000042703 0.000060903 5 6 0.000052973 0.000033472 -0.000015915 6 1 -0.000016400 0.000017260 -0.000005031 7 1 0.000001211 0.000051906 0.000018834 8 6 0.000024278 0.000135737 -0.000094431 9 1 0.000004971 -0.000035038 0.000060200 10 1 0.000048747 -0.000011915 0.000025186 11 6 0.000053205 -0.000008544 0.000017632 12 6 -0.000164219 0.000107053 -0.000006042 13 1 0.000058362 -0.000086099 0.000043232 14 1 0.000036257 0.000021300 -0.000030335 15 8 -0.000042699 -0.000141426 -0.000082784 16 8 0.000042073 -0.000075776 0.000027629 17 6 0.000017812 -0.000000711 0.000090209 18 1 0.000008791 -0.000035559 -0.000026800 19 1 -0.000028482 0.000016145 -0.000009479 20 1 0.000040275 -0.000063728 0.000030396 21 6 -0.000037710 0.000014872 -0.000032963 22 1 0.000004904 -0.000006018 -0.000002428 23 1 -0.000047156 0.000116356 0.000075133 24 1 0.000028747 0.000031551 -0.000016844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164219 RMS 0.000053825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000282331 RMS 0.000051208 Search for a saddle point. Step number 105 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04664 0.00102 0.00251 0.00444 0.00508 Eigenvalues --- 0.00853 0.01071 0.01263 0.01583 0.01689 Eigenvalues --- 0.01758 0.01890 0.02181 0.02283 0.02531 Eigenvalues --- 0.02894 0.03345 0.03681 0.04407 0.05010 Eigenvalues --- 0.06051 0.06740 0.07109 0.07863 0.08450 Eigenvalues --- 0.08930 0.09532 0.09685 0.10391 0.10689 Eigenvalues --- 0.11216 0.12188 0.12546 0.13084 0.14058 Eigenvalues --- 0.14568 0.14939 0.15522 0.16203 0.17547 Eigenvalues --- 0.20912 0.22109 0.27483 0.29824 0.30155 Eigenvalues --- 0.30476 0.30933 0.31159 0.32150 0.33354 Eigenvalues --- 0.34172 0.34488 0.37636 0.37787 0.39433 Eigenvalues --- 0.39778 0.39921 0.40229 0.40523 0.41033 Eigenvalues --- 0.41879 0.44006 0.46214 0.47576 0.66629 Eigenvalues --- 1.60812 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 D6 1 -0.43869 -0.34841 -0.29106 -0.23243 -0.19723 R9 D53 D10 D57 R15 1 -0.18658 0.16770 -0.15287 -0.14951 -0.14573 RFO step: Lambda0=1.745595719D-08 Lambda=-1.28152177D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218979 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02785 0.00000 0.00000 0.00002 0.00002 2.02787 R2 2.63694 0.00001 0.00000 0.00009 0.00009 2.63702 R3 2.59097 0.00004 0.00000 -0.00001 -0.00001 2.59095 R4 2.02933 0.00000 0.00000 0.00000 0.00000 2.02932 R5 2.58671 0.00004 0.00000 -0.00008 -0.00008 2.58663 R6 2.02753 0.00000 0.00000 -0.00012 -0.00012 2.02741 R7 2.02645 0.00000 0.00000 -0.00005 -0.00005 2.02640 R8 4.05621 -0.00001 0.00000 0.00088 0.00088 4.05709 R9 4.49283 -0.00004 0.00000 0.00235 0.00235 4.49518 R10 4.81808 0.00003 0.00000 0.00014 0.00014 4.81822 R11 4.52532 -0.00002 0.00000 0.00061 0.00061 4.52594 R12 2.02393 0.00002 0.00000 0.00007 0.00007 2.02400 R13 2.02964 0.00003 0.00000 0.00000 0.00000 2.02964 R14 4.31109 -0.00005 0.00000 -0.00099 -0.00099 4.31010 R15 4.63543 -0.00001 0.00000 -0.00214 -0.00214 4.63329 R16 6.64216 0.00001 0.00000 0.00131 0.00131 6.64347 R17 4.59524 0.00001 0.00000 0.00018 0.00018 4.59542 R18 5.18309 -0.00001 0.00000 -0.00113 -0.00113 5.18196 R19 2.60084 -0.00022 0.00000 0.00001 0.00001 2.60084 R20 2.02877 0.00001 0.00000 0.00004 0.00004 2.02881 R21 2.67459 -0.00008 0.00000 0.00007 0.00007 2.67466 R22 2.01999 0.00003 0.00000 0.00003 0.00004 2.02002 R23 2.63409 -0.00003 0.00000 -0.00016 -0.00016 2.63394 R24 2.74386 -0.00009 0.00000 0.00002 0.00002 2.74387 R25 2.73342 -0.00002 0.00000 -0.00001 0.00000 2.73342 R26 2.03963 0.00000 0.00000 0.00001 0.00001 2.03964 R27 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R28 2.03982 0.00004 0.00000 -0.00002 -0.00002 2.03980 R29 2.04000 0.00000 0.00000 0.00000 0.00000 2.04000 R30 2.03217 0.00005 0.00000 0.00003 0.00003 2.03221 R31 2.04053 0.00002 0.00000 0.00001 0.00001 2.04053 A1 2.07066 -0.00001 0.00000 -0.00008 -0.00008 2.07059 A2 2.08195 0.00001 0.00000 0.00009 0.00009 2.08204 A3 2.10174 -0.00001 0.00000 -0.00003 -0.00003 2.10172 A4 2.06256 -0.00001 0.00000 -0.00001 -0.00001 2.06255 A5 2.12445 0.00001 0.00000 -0.00011 -0.00011 2.12434 A6 2.07293 -0.00001 0.00000 -0.00001 -0.00001 2.07293 A7 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A8 2.09637 0.00004 0.00000 -0.00008 -0.00008 2.09629 A9 1.79620 -0.00003 0.00000 0.00015 0.00015 1.79635 A10 2.25364 -0.00003 0.00000 -0.00042 -0.00043 2.25322 A11 2.00838 -0.00003 0.00000 0.00021 0.00021 2.00859 A12 1.54423 0.00003 0.00000 0.00106 0.00106 1.54529 A13 1.25844 -0.00002 0.00000 -0.00096 -0.00096 1.25748 A14 2.11067 0.00002 0.00000 -0.00001 -0.00001 2.11067 A15 2.09664 0.00000 0.00000 0.00014 0.00014 2.09678 A16 1.76371 -0.00001 0.00000 -0.00035 -0.00035 1.76336 A17 2.20784 0.00000 0.00000 0.00012 0.00012 2.20796 A18 1.01132 -0.00003 0.00000 -0.00133 -0.00132 1.01000 A19 2.00530 -0.00004 0.00000 -0.00016 -0.00016 2.00515 A20 1.21025 0.00002 0.00000 0.00161 0.00162 1.21186 A21 2.19674 -0.00002 0.00000 -0.00153 -0.00154 2.19520 A22 1.59517 0.00000 0.00000 -0.00152 -0.00151 1.59366 A23 1.81744 0.00007 0.00000 0.00253 0.00253 1.81997 A24 0.85964 -0.00002 0.00000 -0.00050 -0.00050 0.85914 A25 1.28934 0.00000 0.00000 -0.00030 -0.00030 1.28904 A26 1.95922 0.00008 0.00000 0.00004 0.00004 1.95926 A27 1.68861 0.00004 0.00000 -0.00126 -0.00125 1.68736 A28 0.74709 -0.00001 0.00000 -0.00004 -0.00004 0.74705 A29 2.38305 0.00007 0.00000 -0.00021 -0.00022 2.38283 A30 1.38989 -0.00001 0.00000 0.00200 0.00200 1.39189 A31 1.39803 0.00010 0.00000 -0.00215 -0.00215 1.39588 A32 1.78198 0.00009 0.00000 0.00140 0.00140 1.78338 A33 1.24378 -0.00003 0.00000 -0.00019 -0.00019 1.24359 A34 2.12939 0.00006 0.00000 -0.00178 -0.00178 2.12762 A35 2.05720 0.00000 0.00000 -0.00004 -0.00004 2.05716 A36 2.07896 -0.00022 0.00000 0.00033 0.00033 2.07929 A37 2.00656 0.00019 0.00000 -0.00009 -0.00009 2.00647 A38 1.84183 0.00000 0.00000 -0.00022 -0.00022 1.84162 A39 1.81621 0.00004 0.00000 0.00073 0.00073 1.81694 A40 0.70412 0.00000 0.00000 0.00009 0.00009 0.70422 A41 1.65288 0.00001 0.00000 -0.00150 -0.00151 1.65137 A42 1.22842 0.00001 0.00000 0.00058 0.00059 1.22901 A43 2.24221 0.00004 0.00000 0.00123 0.00122 2.24343 A44 2.23163 0.00000 0.00000 -0.00005 -0.00005 2.23158 A45 1.33560 0.00000 0.00000 -0.00186 -0.00186 1.33374 A46 1.54478 0.00004 0.00000 0.00141 0.00141 1.54619 A47 2.07698 0.00003 0.00000 0.00027 0.00027 2.07725 A48 2.14272 -0.00007 0.00000 0.00014 0.00014 2.14286 A49 1.93427 0.00002 0.00000 -0.00038 -0.00038 1.93388 A50 1.97606 -0.00028 0.00000 0.00026 0.00026 1.97632 A51 2.11719 -0.00003 0.00000 0.00025 0.00025 2.11744 A52 1.85607 0.00002 0.00000 -0.00004 -0.00004 1.85604 A53 1.93095 0.00003 0.00000 -0.00001 -0.00001 1.93094 A54 1.92666 -0.00010 0.00000 0.00008 0.00008 1.92674 A55 1.91011 0.00001 0.00000 -0.00001 -0.00001 1.91009 A56 1.92705 0.00002 0.00000 -0.00003 -0.00003 1.92702 A57 1.91242 0.00003 0.00000 0.00001 0.00001 1.91243 A58 1.92238 -0.00001 0.00000 -0.00003 -0.00003 1.92235 A59 1.94044 0.00001 0.00000 0.00000 0.00000 1.94044 A60 1.84199 -0.00003 0.00000 0.00012 0.00012 1.84211 A61 1.92411 0.00000 0.00000 0.00015 0.00015 1.92426 A62 1.90731 0.00001 0.00000 -0.00007 -0.00007 1.90724 A63 1.92588 0.00002 0.00000 -0.00017 -0.00017 1.92571 A64 1.24541 0.00001 0.00000 0.00153 0.00153 1.24694 D1 -0.05213 -0.00002 0.00000 -0.00026 -0.00026 -0.05239 D2 2.85658 -0.00002 0.00000 -0.00091 -0.00091 2.85566 D3 -2.93630 0.00001 0.00000 -0.00020 -0.00020 -2.93650 D4 -0.02759 0.00000 0.00000 -0.00085 -0.00085 -0.02845 D5 0.07099 -0.00002 0.00000 -0.00048 -0.00048 0.07051 D6 2.75691 -0.00001 0.00000 -0.00012 -0.00012 2.75679 D7 -1.82797 -0.00003 0.00000 -0.00015 -0.00015 -1.82812 D8 -1.94166 -0.00003 0.00000 -0.00180 -0.00179 -1.94346 D9 2.95351 -0.00005 0.00000 -0.00056 -0.00057 2.95294 D10 -0.64376 -0.00004 0.00000 -0.00020 -0.00020 -0.64396 D11 1.05455 -0.00006 0.00000 -0.00023 -0.00023 1.05431 D12 0.94086 -0.00006 0.00000 -0.00188 -0.00188 0.93898 D13 0.57661 0.00004 0.00000 0.00000 0.00000 0.57661 D14 -2.97978 0.00000 0.00000 -0.00009 -0.00009 -2.97987 D15 -1.00468 0.00001 0.00000 -0.00044 -0.00044 -1.00512 D16 -0.92592 0.00000 0.00000 -0.00226 -0.00226 -0.92819 D17 -1.43934 0.00008 0.00000 0.00237 0.00238 -1.43697 D18 -2.79921 0.00004 0.00000 -0.00066 -0.00066 -2.79987 D19 -0.07241 0.00000 0.00000 -0.00075 -0.00075 -0.07316 D20 1.90269 0.00001 0.00000 -0.00110 -0.00110 1.90159 D21 1.98144 0.00000 0.00000 -0.00292 -0.00292 1.97852 D22 1.46802 0.00008 0.00000 0.00172 0.00172 1.46974 D23 -0.85597 0.00001 0.00000 0.00338 0.00339 -0.85258 D24 1.33091 -0.00018 0.00000 0.00306 0.00306 1.33396 D25 0.91786 -0.00001 0.00000 0.00339 0.00339 0.92124 D26 -1.35883 0.00005 0.00000 0.00292 0.00292 -1.35591 D27 1.40838 -0.00009 0.00000 -0.00006 -0.00006 1.40832 D28 -0.86831 -0.00004 0.00000 -0.00053 -0.00053 -0.86884 D29 -2.35493 0.00006 0.00000 0.00289 0.00289 -2.35204 D30 2.05729 0.00004 0.00000 0.00298 0.00297 2.06026 D31 -0.31394 0.00002 0.00000 0.00165 0.00165 -0.31229 D32 1.36368 -0.00003 0.00000 -0.00074 -0.00074 1.36294 D33 1.21021 0.00000 0.00000 -0.00082 -0.00082 1.20938 D34 -0.04583 0.00000 0.00000 -0.00378 -0.00378 -0.04961 D35 -0.46607 -0.00001 0.00000 -0.00314 -0.00314 -0.46922 D36 -0.02600 0.00000 0.00000 -0.00538 -0.00538 -0.03138 D37 -1.69043 -0.00002 0.00000 -0.00294 -0.00294 -1.69337 D38 2.02420 0.00000 0.00000 -0.00288 -0.00288 2.02132 D39 -0.12198 -0.00001 0.00000 -0.00584 -0.00584 -0.12782 D40 -0.54222 -0.00003 0.00000 -0.00521 -0.00520 -0.54742 D41 -0.10214 -0.00001 0.00000 -0.00744 -0.00744 -0.10959 D42 -1.76657 -0.00004 0.00000 -0.00501 -0.00500 -1.77158 D43 1.94805 -0.00001 0.00000 -0.00494 -0.00494 1.94311 D44 0.40444 0.00002 0.00000 -0.00319 -0.00319 0.40125 D45 -0.01580 0.00001 0.00000 -0.00255 -0.00255 -0.01835 D46 0.42427 0.00002 0.00000 -0.00479 -0.00479 0.41948 D47 -1.24016 0.00000 0.00000 -0.00235 -0.00235 -1.24251 D48 2.47447 0.00002 0.00000 -0.00229 -0.00229 2.47218 D49 1.71401 0.00002 0.00000 -0.00272 -0.00272 1.71129 D50 1.29377 0.00001 0.00000 -0.00208 -0.00208 1.29169 D51 1.73384 0.00003 0.00000 -0.00432 -0.00432 1.72952 D52 0.06942 0.00000 0.00000 -0.00188 -0.00188 0.06753 D53 -2.49914 0.00003 0.00000 -0.00182 -0.00182 -2.50096 D54 -1.99918 0.00003 0.00000 -0.00237 -0.00237 -2.00155 D55 -2.41942 0.00002 0.00000 -0.00173 -0.00173 -2.42115 D56 -1.97935 0.00003 0.00000 -0.00397 -0.00397 -1.98332 D57 2.63941 0.00001 0.00000 -0.00153 -0.00153 2.63788 D58 0.07085 0.00003 0.00000 -0.00147 -0.00147 0.06938 D59 2.86871 0.00001 0.00000 0.00183 0.00183 2.87053 D60 2.55283 -0.00003 0.00000 0.00265 0.00266 2.55549 D61 2.71227 0.00008 0.00000 0.00051 0.00051 2.71278 D62 -1.31724 0.00004 0.00000 0.00114 0.00114 -1.31610 D63 1.26866 -0.00001 0.00000 0.00149 0.00149 1.27014 D64 1.07147 0.00003 0.00000 0.00190 0.00190 1.07337 D65 1.24929 0.00002 0.00000 0.00055 0.00055 1.24984 D66 1.35439 0.00004 0.00000 0.00274 0.00274 1.35713 D67 -1.01079 0.00004 0.00000 0.00146 0.00146 -1.00933 D68 2.66289 0.00006 0.00000 0.00135 0.00135 2.66424 D69 3.11021 -0.00009 0.00000 -0.00133 -0.00133 3.10888 D70 -1.10030 -0.00005 0.00000 -0.00137 -0.00137 -1.10167 D71 1.01955 -0.00007 0.00000 -0.00132 -0.00132 1.01824 D72 -1.47513 -0.00002 0.00000 -0.00314 -0.00314 -1.47827 D73 0.66298 -0.00002 0.00000 -0.00297 -0.00297 0.66001 D74 2.75131 -0.00002 0.00000 -0.00311 -0.00311 2.74820 D75 -1.05343 0.00002 0.00000 0.00203 0.00203 -1.05140 D76 1.08369 0.00001 0.00000 0.00209 0.00209 1.08578 D77 -3.09107 0.00003 0.00000 0.00199 0.00199 -3.08907 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.009048 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-6.322917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225677 1.457441 0.017043 2 1 0 -2.222887 1.487795 -0.378173 3 6 0 -0.422036 0.355842 -0.279487 4 1 0 -0.850419 -0.444577 -0.853085 5 6 0 -0.672643 2.601953 0.530939 6 1 0 -1.259896 3.497632 0.593579 7 1 0 0.138932 2.540702 1.229130 8 6 0 0.934901 0.386570 -0.102416 9 1 0 1.373794 0.956442 0.691168 10 1 0 1.545587 -0.414642 -0.474818 11 6 0 0.705906 3.199596 -1.002580 12 6 0 1.506678 2.160043 -1.417690 13 1 0 1.123527 3.911500 -0.315995 14 1 0 2.485451 2.060568 -0.999642 15 8 0 -0.258559 3.725379 -1.895119 16 8 0 1.467535 1.648356 -2.713598 17 6 0 0.317057 4.563262 -2.931898 18 1 0 -0.502734 4.873393 -3.561750 19 1 0 0.789577 5.437299 -2.498247 20 1 0 1.042805 4.006905 -3.505388 21 6 0 0.243353 1.124331 -3.278427 22 1 0 0.112152 0.092664 -2.988913 23 1 0 -0.606623 1.707789 -2.972495 24 1 0 0.371361 1.180599 -4.349139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073101 0.000000 3 C 1.395453 2.129348 0.000000 4 H 2.124997 2.417286 1.073870 0.000000 5 C 1.371074 2.114495 2.400960 3.350891 0.000000 6 H 2.120364 2.431275 3.366764 4.219184 1.072861 7 H 2.122444 3.044705 2.713711 3.771781 1.072324 8 C 2.414359 3.355647 1.368786 2.107529 2.809494 9 H 2.731793 3.789715 2.127885 3.048720 2.630834 10 H 3.380314 4.222559 2.122107 2.425866 3.877104 11 C 2.793878 3.449345 3.143574 3.965412 2.146918 12 C 3.165103 3.929653 2.875863 3.557911 2.956667 13 H 3.413514 4.132396 3.877215 4.812518 2.378747 14 H 3.894853 4.783590 3.446475 4.174357 3.550962 15 O 3.120133 3.341630 3.740424 4.338740 2.705423 16 O 3.840083 4.370264 3.341551 3.635214 4.002090 17 C 4.552188 4.736172 5.028313 5.546433 4.100912 18 H 4.999914 4.955438 5.584625 5.978173 4.683846 19 H 5.121250 5.400762 5.675571 6.323971 4.399232 20 H 4.904417 5.175919 5.087480 5.516765 4.605278 21 C 3.623415 3.824385 3.166537 3.088704 4.187324 22 H 3.562046 3.770247 2.774096 2.403525 4.393380 23 H 3.063208 3.064508 3.018961 3.030514 3.616343 24 H 4.657330 4.753216 4.227502 4.044297 5.188964 6 7 8 9 10 6 H 0.000000 7 H 1.810072 0.000000 8 C 3.870433 2.654594 0.000000 9 H 3.661078 2.079463 1.071054 0.000000 10 H 4.931338 3.690010 1.074040 1.808011 0.000000 11 C 2.549692 2.395023 2.962406 2.889048 3.747841 12 C 3.672640 3.003546 2.280807 2.431789 2.742175 13 H 2.584437 2.288214 3.536428 3.131993 4.349581 14 H 4.316379 3.271713 2.451833 2.305149 2.699156 15 O 2.692241 3.364877 3.973132 4.125588 4.734129 16 O 4.668632 4.255182 2.948571 3.475624 3.045355 17 C 4.006412 4.629972 5.082564 5.220389 5.685601 18 H 4.442158 5.367096 5.845115 6.078748 6.456631 19 H 4.185933 4.765181 5.592047 5.530981 6.237870 20 H 4.728988 5.038095 4.969777 5.198650 5.383978 21 C 4.783800 4.726001 3.333103 4.130831 3.453183 22 H 5.129383 4.877037 3.015818 3.985078 2.938157 23 H 4.043165 4.347787 3.515576 4.231903 3.921111 24 H 5.697377 5.746390 4.356916 5.143910 4.351318 11 12 13 14 15 11 C 0.000000 12 C 1.376308 0.000000 13 H 1.073598 2.104314 0.000000 14 H 2.112859 1.068950 2.397532 0.000000 15 O 1.415368 2.407131 2.106759 3.332127 0.000000 16 O 2.431873 1.393819 3.314915 2.035611 2.821938 17 C 2.394380 3.079527 2.813918 3.833931 1.451996 18 H 3.288124 3.999625 3.755647 4.837937 2.038434 19 H 2.692830 3.524520 2.683618 4.064987 2.095954 20 H 2.651282 2.825696 3.191841 3.485429 2.089443 21 C 3.114508 2.476092 4.161612 3.331126 2.988463 22 H 3.735115 2.947456 4.769787 3.669112 3.811880 23 H 2.797997 2.662329 3.860926 3.684769 2.313560 24 H 3.922719 3.292666 4.928470 4.057444 3.590950 16 17 18 19 20 16 O 0.000000 17 C 3.141327 0.000000 18 H 3.873267 1.079329 0.000000 19 H 3.855139 1.084099 1.766097 0.000000 20 H 2.523902 1.079414 1.772758 1.767622 0.000000 21 C 1.446463 3.457132 3.833066 4.416870 2.999978 22 H 2.081595 4.475654 4.854029 5.409693 4.056370 23 H 2.091099 3.001426 3.221656 4.010428 2.879327 24 H 2.023707 3.667960 3.875662 4.660494 3.025022 21 22 23 24 21 C 0.000000 22 H 1.079522 0.000000 23 H 1.075397 1.767918 0.000000 24 H 1.079804 1.760968 1.769048 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.699056 1.006762 0.907611 2 1 0 1.564596 1.206704 1.953311 3 6 0 2.156862 -0.253543 0.521172 4 1 0 2.404386 -0.960891 1.290320 5 6 0 1.145515 1.857095 -0.014543 6 1 0 0.641121 2.745511 0.313078 7 1 0 1.537943 1.898601 -1.011617 8 6 0 2.042295 -0.696318 -0.768944 9 1 0 2.107814 -0.014963 -1.592727 10 1 0 2.264216 -1.719230 -1.009702 11 6 0 -0.544294 0.747429 -0.737345 12 6 0 -0.211239 -0.541949 -1.084912 13 1 0 -0.649839 1.468362 -1.525842 14 1 0 -0.008950 -0.766805 -2.110180 15 8 0 -1.376939 0.964997 0.386325 16 8 0 -0.723895 -1.657638 -0.425251 17 6 0 -2.773072 0.656928 0.132951 18 1 0 -3.295279 0.828022 1.061918 19 1 0 -3.175581 1.310228 -0.632853 20 1 0 -2.881268 -0.371719 -0.175777 21 6 0 -0.542556 -1.838599 0.998344 22 1 0 0.412200 -2.302210 1.195505 23 1 0 -0.616716 -0.902022 1.521605 24 1 0 -1.333374 -2.505287 1.308362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7323237 1.1749256 0.9064439 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4508508652 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083921244 A.U. after 10 cycles Convg = 0.5490D-08 -V/T = 2.0025 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 -0.000026229 0.000002824 -0.000001451 2 1 -0.000017247 -0.000004295 0.000037349 3 6 -0.000034471 0.000000426 -0.000175558 4 1 -0.000009009 -0.000055105 0.000080342 5 6 0.000029484 -0.000014716 -0.000023245 6 1 -0.000026948 0.000048960 0.000008208 7 1 0.000021986 0.000060775 0.000021856 8 6 0.000055412 0.000098784 -0.000046999 9 1 -0.000003535 -0.000038249 0.000037425 10 1 0.000030086 -0.000020047 0.000010050 11 6 0.000036451 -0.000009534 0.000001453 12 6 -0.000093427 0.000168677 -0.000004401 13 1 0.000051679 -0.000114142 0.000043176 14 1 0.000007524 0.000045433 -0.000002125 15 8 -0.000043535 -0.000174954 -0.000139621 16 8 0.000045948 -0.000079673 0.000012240 17 6 0.000016836 0.000005906 0.000122107 18 1 0.000009531 -0.000034334 -0.000025487 19 1 -0.000023283 0.000013477 -0.000009206 20 1 0.000043566 -0.000075782 0.000023717 21 6 -0.000068039 0.000046342 -0.000029369 22 1 0.000000506 -0.000000468 0.000011874 23 1 -0.000038360 0.000102601 0.000067185 24 1 0.000035075 0.000027095 -0.000019522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175558 RMS 0.000058274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000341018 RMS 0.000058130 Search for a saddle point. Step number 106 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04659 0.00104 0.00264 0.00414 0.00505 Eigenvalues --- 0.00717 0.01018 0.01259 0.01579 0.01662 Eigenvalues --- 0.01756 0.01891 0.02177 0.02276 0.02520 Eigenvalues --- 0.02895 0.03335 0.03679 0.04407 0.05000 Eigenvalues --- 0.06046 0.06732 0.07105 0.07859 0.08459 Eigenvalues --- 0.08913 0.09531 0.09687 0.10387 0.10689 Eigenvalues --- 0.11216 0.12190 0.12551 0.13079 0.14057 Eigenvalues --- 0.14566 0.14937 0.15533 0.16201 0.17549 Eigenvalues --- 0.20903 0.22108 0.27455 0.29814 0.30155 Eigenvalues --- 0.30494 0.30942 0.31175 0.32143 0.33343 Eigenvalues --- 0.34153 0.34460 0.37631 0.37785 0.39432 Eigenvalues --- 0.39778 0.39918 0.40226 0.40523 0.41028 Eigenvalues --- 0.41867 0.44006 0.46207 0.47454 0.66552 Eigenvalues --- 1.56206 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 D6 1 -0.44444 -0.34710 -0.29968 -0.22911 -0.19672 R9 D53 D10 D57 R15 1 -0.18722 0.16924 -0.15212 -0.14937 -0.14215 RFO step: Lambda0=2.877662345D-11 Lambda=-1.18881811D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136512 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02787 0.00000 0.00000 0.00000 0.00000 2.02787 R2 2.63702 0.00001 0.00000 -0.00003 -0.00003 2.63699 R3 2.59095 0.00001 0.00000 -0.00003 -0.00003 2.59093 R4 2.02932 0.00000 0.00000 0.00000 0.00000 2.02932 R5 2.58663 0.00006 0.00000 0.00009 0.00009 2.58672 R6 2.02741 0.00002 0.00000 0.00006 0.00006 2.02747 R7 2.02640 0.00001 0.00000 0.00000 0.00000 2.02640 R8 4.05709 0.00000 0.00000 -0.00021 -0.00021 4.05688 R9 4.49518 -0.00005 0.00000 0.00099 0.00099 4.49617 R10 4.81822 0.00005 0.00000 -0.00077 -0.00077 4.81745 R11 4.52594 -0.00002 0.00000 0.00003 0.00003 4.52597 R12 2.02400 0.00000 0.00000 -0.00005 -0.00005 2.02394 R13 2.02964 0.00003 0.00000 -0.00003 -0.00003 2.02961 R14 4.31010 -0.00003 0.00000 -0.00063 -0.00063 4.30947 R15 4.63329 -0.00001 0.00000 -0.00102 -0.00102 4.63227 R16 6.64347 0.00001 0.00000 0.00526 0.00526 6.64873 R17 4.59542 0.00001 0.00000 0.00023 0.00023 4.59564 R18 5.18196 0.00000 0.00000 -0.00091 -0.00091 5.18105 R19 2.60084 -0.00026 0.00000 0.00018 0.00018 2.60103 R20 2.02881 -0.00001 0.00000 -0.00005 -0.00005 2.02876 R21 2.67466 -0.00008 0.00000 0.00021 0.00021 2.67486 R22 2.02002 0.00001 0.00000 -0.00007 -0.00007 2.01996 R23 2.63394 -0.00002 0.00000 -0.00024 -0.00024 2.63369 R24 2.74387 -0.00011 0.00000 -0.00003 -0.00003 2.74384 R25 2.73342 -0.00001 0.00000 0.00011 0.00011 2.73353 R26 2.03964 0.00000 0.00000 0.00000 0.00000 2.03964 R27 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R28 2.03980 0.00006 0.00000 0.00004 0.00004 2.03984 R29 2.04000 0.00000 0.00000 0.00001 0.00001 2.04001 R30 2.03221 0.00003 0.00000 -0.00017 -0.00017 2.03203 R31 2.04053 0.00002 0.00000 0.00002 0.00002 2.04056 A1 2.07059 0.00000 0.00000 0.00007 0.00007 2.07066 A2 2.08204 0.00000 0.00000 -0.00002 -0.00002 2.08202 A3 2.10172 0.00000 0.00000 -0.00007 -0.00007 2.10164 A4 2.06255 0.00000 0.00000 0.00008 0.00008 2.06262 A5 2.12434 0.00000 0.00000 -0.00013 -0.00013 2.12421 A6 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 A7 2.09208 0.00000 0.00000 0.00007 0.00007 2.09215 A8 2.09629 0.00004 0.00000 -0.00009 -0.00009 2.09620 A9 1.79635 -0.00003 0.00000 0.00013 0.00012 1.79648 A10 2.25322 -0.00003 0.00000 -0.00013 -0.00013 2.25309 A11 2.00859 -0.00003 0.00000 0.00007 0.00007 2.00866 A12 1.54529 0.00002 0.00000 0.00023 0.00023 1.54553 A13 1.25748 -0.00003 0.00000 -0.00023 -0.00023 1.25724 A14 2.11067 0.00002 0.00000 0.00003 0.00003 2.11070 A15 2.09678 0.00000 0.00000 -0.00010 -0.00010 2.09668 A16 1.76336 -0.00001 0.00000 -0.00031 -0.00032 1.76304 A17 2.20796 -0.00001 0.00000 -0.00015 -0.00015 2.20781 A18 1.01000 -0.00003 0.00000 -0.00015 -0.00015 1.00985 A19 2.00515 -0.00003 0.00000 0.00012 0.00012 2.00527 A20 1.21186 0.00001 0.00000 0.00072 0.00072 1.21258 A21 2.19520 -0.00003 0.00000 -0.00138 -0.00138 2.19382 A22 1.59366 0.00001 0.00000 -0.00051 -0.00051 1.59315 A23 1.81997 0.00007 0.00000 0.00123 0.00123 1.82120 A24 0.85914 -0.00002 0.00000 -0.00112 -0.00112 0.85803 A25 1.28904 0.00000 0.00000 -0.00092 -0.00093 1.28812 A26 1.95926 0.00009 0.00000 -0.00015 -0.00015 1.95912 A27 1.68736 0.00006 0.00000 -0.00028 -0.00028 1.68708 A28 0.74705 -0.00001 0.00000 0.00010 0.00011 0.74716 A29 2.38283 0.00008 0.00000 -0.00013 -0.00013 2.38270 A30 1.39189 -0.00002 0.00000 0.00105 0.00105 1.39295 A31 1.39588 0.00012 0.00000 -0.00080 -0.00080 1.39508 A32 1.78338 0.00009 0.00000 0.00037 0.00037 1.78374 A33 1.24359 -0.00004 0.00000 0.00020 0.00020 1.24379 A34 2.12762 0.00009 0.00000 -0.00050 -0.00050 2.12712 A35 2.05716 0.00000 0.00000 -0.00021 -0.00021 2.05695 A36 2.07929 -0.00025 0.00000 0.00036 0.00036 2.07965 A37 2.00647 0.00021 0.00000 -0.00031 -0.00031 2.00616 A38 1.84162 0.00000 0.00000 0.00000 0.00000 1.84161 A39 1.81694 0.00004 0.00000 -0.00031 -0.00031 1.81663 A40 0.70422 0.00000 0.00000 0.00010 0.00010 0.70432 A41 1.65137 0.00002 0.00000 -0.00057 -0.00057 1.65080 A42 1.22901 0.00000 0.00000 0.00016 0.00016 1.22917 A43 2.24343 0.00004 0.00000 -0.00018 -0.00018 2.24326 A44 2.23158 0.00000 0.00000 0.00010 0.00010 2.23168 A45 1.33374 0.00001 0.00000 -0.00052 -0.00052 1.33323 A46 1.54619 0.00005 0.00000 -0.00019 -0.00019 1.54600 A47 2.07725 0.00002 0.00000 -0.00038 -0.00038 2.07687 A48 2.14286 -0.00008 0.00000 0.00069 0.00068 2.14355 A49 1.93388 0.00004 0.00000 -0.00011 -0.00010 1.93378 A50 1.97632 -0.00034 0.00000 0.00006 0.00006 1.97639 A51 2.11744 -0.00004 0.00000 0.00026 0.00026 2.11770 A52 1.85604 0.00002 0.00000 0.00000 0.00000 1.85603 A53 1.93094 0.00003 0.00000 -0.00003 -0.00003 1.93091 A54 1.92674 -0.00011 0.00000 0.00016 0.00016 1.92691 A55 1.91009 0.00001 0.00000 0.00001 0.00001 1.91011 A56 1.92702 0.00002 0.00000 -0.00012 -0.00012 1.92690 A57 1.91243 0.00003 0.00000 -0.00002 -0.00002 1.91240 A58 1.92235 -0.00001 0.00000 -0.00018 -0.00018 1.92216 A59 1.94044 0.00003 0.00000 0.00016 0.00016 1.94060 A60 1.84211 -0.00004 0.00000 0.00003 0.00003 1.84214 A61 1.92426 -0.00002 0.00000 0.00000 0.00000 1.92425 A62 1.90724 0.00002 0.00000 -0.00003 -0.00003 1.90721 A63 1.92571 0.00002 0.00000 0.00003 0.00003 1.92575 A64 1.24694 0.00001 0.00000 -0.00012 -0.00012 1.24682 D1 -0.05239 -0.00002 0.00000 -0.00004 -0.00004 -0.05243 D2 2.85566 -0.00002 0.00000 -0.00030 -0.00030 2.85536 D3 -2.93650 0.00001 0.00000 0.00003 0.00003 -2.93647 D4 -0.02845 0.00001 0.00000 -0.00024 -0.00024 -0.02868 D5 0.07051 -0.00003 0.00000 -0.00021 -0.00021 0.07029 D6 2.75679 -0.00001 0.00000 -0.00007 -0.00007 2.75672 D7 -1.82812 -0.00003 0.00000 0.00012 0.00012 -1.82800 D8 -1.94346 -0.00004 0.00000 -0.00055 -0.00055 -1.94400 D9 2.95294 -0.00006 0.00000 -0.00027 -0.00027 2.95267 D10 -0.64396 -0.00004 0.00000 -0.00013 -0.00013 -0.64409 D11 1.05431 -0.00007 0.00000 0.00006 0.00006 1.05438 D12 0.93898 -0.00007 0.00000 -0.00061 -0.00061 0.93837 D13 0.57661 0.00004 0.00000 0.00003 0.00003 0.57663 D14 -2.97987 0.00001 0.00000 0.00020 0.00020 -2.97967 D15 -1.00512 0.00001 0.00000 -0.00030 -0.00030 -1.00542 D16 -0.92819 0.00001 0.00000 -0.00089 -0.00089 -0.92908 D17 -1.43697 0.00009 0.00000 0.00180 0.00180 -1.43517 D18 -2.79987 0.00004 0.00000 -0.00023 -0.00023 -2.80010 D19 -0.07316 0.00001 0.00000 -0.00006 -0.00006 -0.07322 D20 1.90159 0.00001 0.00000 -0.00056 -0.00056 1.90103 D21 1.97852 0.00001 0.00000 -0.00115 -0.00115 1.97737 D22 1.46974 0.00009 0.00000 0.00154 0.00154 1.47128 D23 -0.85258 0.00001 0.00000 0.00128 0.00128 -0.85131 D24 1.33396 -0.00021 0.00000 0.00148 0.00148 1.33544 D25 0.92124 -0.00002 0.00000 0.00157 0.00157 0.92281 D26 -1.35591 0.00005 0.00000 0.00094 0.00094 -1.35497 D27 1.40832 -0.00011 0.00000 -0.00039 -0.00039 1.40793 D28 -0.86884 -0.00004 0.00000 -0.00102 -0.00102 -0.86985 D29 -2.35204 0.00006 0.00000 0.00323 0.00323 -2.34881 D30 2.06026 0.00004 0.00000 0.00268 0.00268 2.06294 D31 -0.31229 0.00002 0.00000 0.00241 0.00241 -0.30988 D32 1.36294 -0.00003 0.00000 0.00095 0.00095 1.36388 D33 1.20938 0.00001 0.00000 0.00125 0.00125 1.21063 D34 -0.04961 0.00000 0.00000 -0.00161 -0.00161 -0.05122 D35 -0.46922 -0.00001 0.00000 -0.00131 -0.00131 -0.47052 D36 -0.03138 0.00001 0.00000 -0.00220 -0.00220 -0.03359 D37 -1.69337 -0.00002 0.00000 -0.00122 -0.00122 -1.69459 D38 2.02132 0.00000 0.00000 -0.00158 -0.00158 2.01974 D39 -0.12782 -0.00001 0.00000 -0.00240 -0.00240 -0.13021 D40 -0.54742 -0.00002 0.00000 -0.00209 -0.00209 -0.54951 D41 -0.10959 0.00000 0.00000 -0.00299 -0.00299 -0.11258 D42 -1.77158 -0.00003 0.00000 -0.00200 -0.00200 -1.77358 D43 1.94311 -0.00001 0.00000 -0.00236 -0.00236 1.94075 D44 0.40125 0.00002 0.00000 -0.00138 -0.00138 0.39987 D45 -0.01835 0.00002 0.00000 -0.00108 -0.00108 -0.01943 D46 0.41948 0.00004 0.00000 -0.00197 -0.00197 0.41750 D47 -1.24251 0.00001 0.00000 -0.00099 -0.00099 -1.24350 D48 2.47218 0.00002 0.00000 -0.00135 -0.00135 2.47083 D49 1.71129 0.00002 0.00000 -0.00099 -0.00099 1.71030 D50 1.29169 0.00001 0.00000 -0.00069 -0.00069 1.29100 D51 1.72952 0.00003 0.00000 -0.00159 -0.00159 1.72793 D52 0.06753 0.00001 0.00000 -0.00060 -0.00060 0.06693 D53 -2.50096 0.00002 0.00000 -0.00096 -0.00096 -2.50192 D54 -2.00155 0.00003 0.00000 -0.00137 -0.00137 -2.00292 D55 -2.42115 0.00002 0.00000 -0.00107 -0.00107 -2.42222 D56 -1.98332 0.00004 0.00000 -0.00197 -0.00197 -1.98529 D57 2.63788 0.00001 0.00000 -0.00098 -0.00098 2.63690 D58 0.06938 0.00002 0.00000 -0.00134 -0.00134 0.06804 D59 2.87053 0.00001 0.00000 0.00049 0.00049 2.87102 D60 2.55549 -0.00004 0.00000 0.00081 0.00081 2.55630 D61 2.71278 0.00009 0.00000 -0.00019 -0.00019 2.71259 D62 -1.31610 0.00004 0.00000 0.00027 0.00027 -1.31583 D63 1.27014 -0.00002 0.00000 -0.00007 -0.00007 1.27007 D64 1.07337 0.00003 0.00000 0.00422 0.00422 1.07759 D65 1.24984 0.00002 0.00000 0.00374 0.00374 1.25358 D66 1.35713 0.00005 0.00000 0.00445 0.00445 1.36158 D67 -1.00933 0.00005 0.00000 0.00405 0.00405 -1.00528 D68 2.66424 0.00007 0.00000 0.00383 0.00383 2.66807 D69 3.10888 -0.00009 0.00000 -0.00183 -0.00183 3.10705 D70 -1.10167 -0.00004 0.00000 -0.00183 -0.00183 -1.10351 D71 1.01824 -0.00006 0.00000 -0.00177 -0.00177 1.01646 D72 -1.47827 -0.00001 0.00000 -0.00284 -0.00284 -1.48111 D73 0.66001 -0.00002 0.00000 -0.00286 -0.00286 0.65715 D74 2.74820 -0.00001 0.00000 -0.00272 -0.00272 2.74547 D75 -1.05140 0.00001 0.00000 0.00210 0.00210 -1.04929 D76 1.08578 0.00000 0.00000 0.00198 0.00198 1.08776 D77 -3.08907 0.00003 0.00000 0.00195 0.00195 -3.08712 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007818 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-5.941052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225325 1.456502 0.016603 2 1 0 -2.222276 1.486198 -0.379321 3 6 0 -0.420934 0.355138 -0.278685 4 1 0 -0.848445 -0.445890 -0.852081 5 6 0 -0.673133 2.601567 0.530133 6 1 0 -1.260701 3.497157 0.591638 7 1 0 0.137941 2.541014 1.228971 8 6 0 0.935933 0.386934 -0.100914 9 1 0 1.374032 0.957685 0.692438 10 1 0 1.547283 -0.414102 -0.472557 11 6 0 0.706046 3.199114 -1.002703 12 6 0 1.506498 2.159177 -1.417789 13 1 0 1.124157 3.910861 -0.316293 14 1 0 2.485404 2.060115 -1.000046 15 8 0 -0.258274 3.725751 -1.895068 16 8 0 1.466920 1.645990 -2.712951 17 6 0 0.317673 4.563359 -2.931863 18 1 0 -0.501793 4.872602 -3.562578 19 1 0 0.789282 5.437938 -2.498317 20 1 0 1.044244 4.007220 -3.504564 21 6 0 0.241605 1.125536 -3.278769 22 1 0 0.108015 0.093852 -2.990387 23 1 0 -0.607095 1.710510 -2.972507 24 1 0 0.370084 1.182616 -4.349394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073103 0.000000 3 C 1.395436 2.129380 0.000000 4 H 2.125028 2.417412 1.073869 0.000000 5 C 1.371060 2.114474 2.400882 3.350858 0.000000 6 H 2.120423 2.431326 3.366742 4.219230 1.072893 7 H 2.122380 3.044646 2.713562 3.771649 1.072326 8 C 2.414295 3.355619 1.368832 2.107570 2.809255 9 H 2.731707 3.789647 2.127920 3.048764 2.630508 10 H 3.380206 4.222489 2.122074 2.425812 3.876841 11 C 2.793900 3.449313 3.143642 3.965499 2.146808 12 C 3.164505 3.928750 2.875258 3.556987 2.956501 13 H 3.413907 4.132987 3.877097 4.812432 2.379272 14 H 3.894539 4.782985 3.445884 4.173309 3.551194 15 O 3.120764 3.342214 3.741682 4.340359 2.705087 16 O 3.838561 4.368242 3.340052 3.633141 4.001318 17 C 4.552676 4.736638 5.029316 5.547783 4.100700 18 H 5.000378 4.955898 5.585515 5.979408 4.683721 19 H 5.122041 5.401471 5.676817 6.325479 4.399451 20 H 4.904663 5.176181 5.088295 5.517982 4.604782 21 C 3.622278 3.821987 3.167487 3.089725 4.186066 22 H 3.560421 3.766504 2.775138 2.403849 4.392368 23 H 3.062924 3.063289 3.021319 3.033895 3.614807 24 H 4.656422 4.751208 4.228605 4.045744 5.187630 6 7 8 9 10 6 H 0.000000 7 H 1.810139 0.000000 8 C 3.870183 2.654326 0.000000 9 H 3.660723 2.079115 1.071025 0.000000 10 H 4.931048 3.689736 1.074023 1.808045 0.000000 11 C 2.549284 2.395039 2.962166 2.888548 3.747541 12 C 3.672244 3.004012 2.280472 2.431910 2.741695 13 H 2.585157 2.288437 3.535517 3.130690 4.348420 14 H 4.316463 3.272670 2.451293 2.305429 2.698160 15 O 2.690877 3.364552 3.974018 4.125748 4.735183 16 O 4.667659 4.255115 2.947865 3.475495 3.044635 17 C 4.005385 4.629765 5.083212 5.220377 5.686409 18 H 4.441318 5.366983 5.845630 6.078688 6.457258 19 H 4.185318 4.765406 5.593004 5.531322 6.238962 20 H 4.727770 5.037609 4.970215 5.198389 5.384626 21 C 4.781376 4.725891 3.335624 4.132922 3.456893 22 H 5.127063 4.877754 3.020000 3.989010 2.944313 23 H 4.040104 4.347095 3.518356 4.233607 3.924929 24 H 5.694766 5.746068 4.359228 5.145733 4.354902 11 12 13 14 15 11 C 0.000000 12 C 1.376404 0.000000 13 H 1.073573 2.104251 0.000000 14 H 2.112685 1.068916 2.397034 0.000000 15 O 1.415477 2.407565 2.106635 3.332143 0.000000 16 O 2.432297 1.393690 3.315282 2.035400 2.823231 17 C 2.394506 3.079905 2.813783 3.833693 1.451980 18 H 3.288221 3.999503 3.755932 4.837354 2.038421 19 H 2.693720 3.525935 2.684276 4.065874 2.095917 20 H 2.650796 2.825521 3.190727 3.484361 2.089559 21 C 3.113825 2.476209 4.160912 3.331764 2.987579 22 H 3.735128 2.948624 4.769998 3.671461 3.811114 23 H 2.796499 2.661902 3.859307 3.684613 2.311655 24 H 3.921667 3.292326 4.927255 4.057427 3.589720 16 17 18 19 20 16 O 0.000000 17 C 3.143204 0.000000 18 H 3.874109 1.079332 0.000000 19 H 3.857996 1.084097 1.766106 0.000000 20 H 2.526007 1.079436 1.772704 1.767624 0.000000 21 C 1.446520 3.456118 3.830625 4.416545 2.999886 22 H 2.081520 4.474805 4.851363 5.409762 4.056520 23 H 2.091188 2.999266 3.218400 4.008547 2.878347 24 H 2.023786 3.666274 3.872370 4.659397 3.024338 21 22 23 24 21 C 0.000000 22 H 1.079529 0.000000 23 H 1.075305 1.767848 0.000000 24 H 1.079816 1.760962 1.769002 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.698376 1.006461 0.908352 2 1 0 1.563425 1.205244 1.954212 3 6 0 2.157400 -0.253009 0.520702 4 1 0 2.405394 -0.960998 1.289107 5 6 0 1.144280 1.857176 -0.013097 6 1 0 0.638744 2.744725 0.315217 7 1 0 1.537050 1.900034 -1.009980 8 6 0 2.043180 -0.694509 -0.769930 9 1 0 2.108032 -0.012245 -1.592977 10 1 0 2.265896 -1.716999 -1.011668 11 6 0 -0.544385 0.746975 -0.737420 12 6 0 -0.210335 -0.542332 -1.084674 13 1 0 -0.650049 1.467537 -1.526207 14 1 0 -0.008130 -0.766949 -2.109975 15 8 0 -1.378015 0.964685 0.385629 16 8 0 -0.721102 -1.658685 -0.424944 17 6 0 -2.773800 0.655730 0.131510 18 1 0 -3.296399 0.825238 1.060549 19 1 0 -3.176639 1.309636 -0.633601 20 1 0 -2.881210 -0.372645 -0.178472 21 6 0 -0.543217 -1.837456 0.999422 22 1 0 0.411281 -2.300388 1.199449 23 1 0 -0.619000 -0.900287 1.521201 24 1 0 -1.334455 -2.504109 1.308482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7326528 1.1746238 0.9064917 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4476867084 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083922126 A.U. after 10 cycles Convg = 0.5701D-08 -V/T = 2.0025 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 -0.000064452 -0.000032020 -0.000007568 2 1 -0.000019464 -0.000012885 0.000039802 3 6 -0.000013085 0.000029661 -0.000187544 4 1 -0.000009012 -0.000060322 0.000087672 5 6 0.000053648 0.000070730 -0.000040726 6 1 -0.000019882 0.000017968 0.000020917 7 1 0.000019690 0.000072306 0.000024674 8 6 0.000012165 0.000092397 -0.000095146 9 1 0.000008021 -0.000034978 0.000059395 10 1 0.000042691 -0.000025234 0.000012943 11 6 -0.000003466 -0.000025356 -0.000021604 12 6 -0.000131174 0.000179911 0.000032975 13 1 0.000071366 -0.000113421 0.000064921 14 1 0.000039654 0.000024422 -0.000010748 15 8 -0.000020928 -0.000222345 -0.000149596 16 8 0.000039679 -0.000011228 -0.000017232 17 6 0.000013253 0.000014497 0.000134795 18 1 0.000009158 -0.000028109 -0.000021490 19 1 -0.000016540 0.000008897 -0.000010908 20 1 0.000041622 -0.000087633 0.000024811 21 6 -0.000014850 -0.000014997 -0.000026218 22 1 -0.000000084 -0.000001216 0.000013763 23 1 -0.000068813 0.000136221 0.000085769 24 1 0.000030803 0.000022736 -0.000013654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222345 RMS 0.000065786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000374337 RMS 0.000063978 Search for a saddle point. Step number 107 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04675 0.00088 0.00259 0.00406 0.00508 Eigenvalues --- 0.00639 0.01003 0.01255 0.01572 0.01664 Eigenvalues --- 0.01757 0.01892 0.02173 0.02279 0.02515 Eigenvalues --- 0.02909 0.03344 0.03678 0.04406 0.04996 Eigenvalues --- 0.06042 0.06728 0.07107 0.07857 0.08469 Eigenvalues --- 0.08905 0.09531 0.09687 0.10385 0.10688 Eigenvalues --- 0.11216 0.12192 0.12555 0.13078 0.14057 Eigenvalues --- 0.14565 0.14934 0.15542 0.16199 0.17553 Eigenvalues --- 0.20897 0.22107 0.27442 0.29813 0.30160 Eigenvalues --- 0.30505 0.30955 0.31191 0.32141 0.33335 Eigenvalues --- 0.34142 0.34454 0.37630 0.37784 0.39432 Eigenvalues --- 0.39778 0.39916 0.40224 0.40523 0.41026 Eigenvalues --- 0.41857 0.44006 0.46208 0.47394 0.66490 Eigenvalues --- 1.53922 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 D6 1 -0.44481 -0.34770 -0.30125 -0.22647 -0.19549 R9 D53 D10 D57 R15 1 -0.18311 0.17076 -0.15154 -0.15022 -0.14265 RFO step: Lambda0=1.078640169D-08 Lambda=-1.34699104D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226725 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02787 0.00000 0.00000 0.00001 0.00001 2.02788 R2 2.63699 0.00001 0.00000 0.00006 0.00006 2.63705 R3 2.59093 0.00005 0.00000 0.00009 0.00009 2.59102 R4 2.02932 0.00000 0.00000 0.00000 0.00000 2.02932 R5 2.58672 0.00006 0.00000 0.00004 0.00005 2.58676 R6 2.02747 -0.00001 0.00000 -0.00008 -0.00008 2.02739 R7 2.02640 0.00001 0.00000 0.00000 0.00001 2.02641 R8 4.05688 -0.00001 0.00000 0.00048 0.00048 4.05735 R9 4.49617 -0.00006 0.00000 0.00169 0.00169 4.49786 R10 4.81745 0.00006 0.00000 0.00019 0.00019 4.81764 R11 4.52597 -0.00002 0.00000 0.00007 0.00007 4.52604 R12 2.02394 0.00002 0.00000 0.00008 0.00008 2.02403 R13 2.02961 0.00004 0.00000 0.00003 0.00003 2.02964 R14 4.30947 -0.00004 0.00000 -0.00075 -0.00075 4.30871 R15 4.63227 -0.00001 0.00000 -0.00170 -0.00170 4.63057 R16 6.64873 0.00000 0.00000 0.00751 0.00751 6.65624 R17 4.59564 0.00001 0.00000 0.00028 0.00028 4.59592 R18 5.18105 0.00000 0.00000 -0.00102 -0.00102 5.18004 R19 2.60103 -0.00029 0.00000 0.00001 0.00001 2.60104 R20 2.02876 0.00002 0.00000 0.00005 0.00005 2.02881 R21 2.67486 -0.00012 0.00000 0.00007 0.00007 2.67493 R22 2.01996 0.00003 0.00000 0.00002 0.00003 2.01998 R23 2.63369 -0.00002 0.00000 -0.00016 -0.00016 2.63353 R24 2.74384 -0.00013 0.00000 0.00000 0.00000 2.74385 R25 2.73353 -0.00002 0.00000 0.00014 0.00014 2.73366 R26 2.03964 0.00000 0.00000 0.00000 0.00000 2.03964 R27 2.04865 0.00000 0.00000 -0.00002 -0.00002 2.04863 R28 2.03984 0.00006 0.00000 0.00005 0.00005 2.03989 R29 2.04001 0.00000 0.00000 -0.00001 -0.00001 2.04000 R30 2.03203 0.00007 0.00000 0.00005 0.00005 2.03208 R31 2.04056 0.00002 0.00000 -0.00001 -0.00001 2.04055 A1 2.07066 -0.00001 0.00000 -0.00009 -0.00009 2.07057 A2 2.08202 0.00001 0.00000 0.00010 0.00010 2.08212 A3 2.10164 -0.00001 0.00000 -0.00004 -0.00004 2.10160 A4 2.06262 -0.00001 0.00000 -0.00001 -0.00001 2.06262 A5 2.12421 0.00002 0.00000 0.00004 0.00004 2.12424 A6 2.07293 -0.00001 0.00000 -0.00007 -0.00007 2.07286 A7 2.09215 0.00000 0.00000 -0.00005 -0.00005 2.09211 A8 2.09620 0.00005 0.00000 -0.00002 -0.00002 2.09618 A9 1.79648 -0.00004 0.00000 0.00027 0.00027 1.79674 A10 2.25309 -0.00003 0.00000 -0.00023 -0.00023 2.25286 A11 2.00866 -0.00004 0.00000 0.00008 0.00008 2.00874 A12 1.54553 0.00004 0.00000 0.00116 0.00116 1.54668 A13 1.25724 -0.00003 0.00000 -0.00107 -0.00107 1.25617 A14 2.11070 0.00003 0.00000 -0.00003 -0.00003 2.11067 A15 2.09668 0.00000 0.00000 0.00009 0.00009 2.09677 A16 1.76304 -0.00002 0.00000 -0.00040 -0.00040 1.76264 A17 2.20781 -0.00001 0.00000 -0.00005 -0.00005 2.20776 A18 1.00985 -0.00004 0.00000 -0.00034 -0.00034 1.00951 A19 2.00527 -0.00004 0.00000 -0.00001 -0.00001 2.00527 A20 1.21258 0.00001 0.00000 0.00126 0.00126 1.21385 A21 2.19382 -0.00002 0.00000 -0.00231 -0.00231 2.19151 A22 1.59315 0.00000 0.00000 -0.00117 -0.00117 1.59198 A23 1.82120 0.00008 0.00000 0.00232 0.00232 1.82352 A24 0.85803 -0.00002 0.00000 -0.00158 -0.00158 0.85645 A25 1.28812 0.00000 0.00000 -0.00132 -0.00132 1.28679 A26 1.95912 0.00010 0.00000 0.00000 0.00000 1.95912 A27 1.68708 0.00006 0.00000 -0.00059 -0.00059 1.68649 A28 0.74716 -0.00001 0.00000 -0.00002 -0.00002 0.74714 A29 2.38270 0.00009 0.00000 -0.00024 -0.00024 2.38246 A30 1.39295 -0.00002 0.00000 0.00176 0.00177 1.39471 A31 1.39508 0.00013 0.00000 -0.00142 -0.00142 1.39366 A32 1.78374 0.00011 0.00000 0.00114 0.00114 1.78489 A33 1.24379 -0.00005 0.00000 -0.00035 -0.00035 1.24344 A34 2.12712 0.00009 0.00000 -0.00103 -0.00103 2.12609 A35 2.05695 0.00000 0.00000 -0.00030 -0.00030 2.05665 A36 2.07965 -0.00027 0.00000 0.00028 0.00028 2.07993 A37 2.00616 0.00023 0.00000 -0.00002 -0.00002 2.00614 A38 1.84161 0.00000 0.00000 -0.00006 -0.00006 1.84155 A39 1.81663 0.00004 0.00000 -0.00002 -0.00002 1.81661 A40 0.70432 0.00000 0.00000 0.00012 0.00012 0.70444 A41 1.65080 0.00002 0.00000 -0.00109 -0.00109 1.64972 A42 1.22917 0.00000 0.00000 0.00038 0.00038 1.22955 A43 2.24326 0.00005 0.00000 0.00030 0.00030 2.24356 A44 2.23168 0.00000 0.00000 0.00009 0.00009 2.23177 A45 1.33323 0.00000 0.00000 -0.00139 -0.00139 1.33184 A46 1.54600 0.00005 0.00000 0.00038 0.00038 1.54639 A47 2.07687 0.00004 0.00000 0.00003 0.00003 2.07689 A48 2.14355 -0.00008 0.00000 0.00067 0.00067 2.14422 A49 1.93378 0.00003 0.00000 -0.00046 -0.00046 1.93332 A50 1.97639 -0.00037 0.00000 -0.00007 -0.00007 1.97631 A51 2.11770 -0.00004 0.00000 0.00016 0.00016 2.11786 A52 1.85603 0.00002 0.00000 0.00005 0.00005 1.85608 A53 1.93091 0.00004 0.00000 -0.00001 -0.00001 1.93090 A54 1.92691 -0.00013 0.00000 0.00002 0.00002 1.92692 A55 1.91011 0.00001 0.00000 0.00004 0.00004 1.91015 A56 1.92690 0.00002 0.00000 -0.00011 -0.00011 1.92679 A57 1.91240 0.00003 0.00000 0.00001 0.00001 1.91241 A58 1.92216 -0.00001 0.00000 0.00000 0.00000 1.92217 A59 1.94060 0.00002 0.00000 -0.00005 -0.00005 1.94055 A60 1.84214 -0.00003 0.00000 0.00001 0.00001 1.84214 A61 1.92425 -0.00001 0.00000 0.00017 0.00017 1.92442 A62 1.90721 0.00002 0.00000 -0.00002 -0.00002 1.90719 A63 1.92575 0.00002 0.00000 -0.00012 -0.00012 1.92563 A64 1.24682 0.00000 0.00000 -0.00041 -0.00041 1.24641 D1 -0.05243 -0.00002 0.00000 -0.00040 -0.00040 -0.05283 D2 2.85536 -0.00002 0.00000 -0.00059 -0.00059 2.85477 D3 -2.93647 0.00001 0.00000 -0.00025 -0.00025 -2.93672 D4 -0.02868 0.00002 0.00000 -0.00044 -0.00044 -0.02912 D5 0.07029 -0.00002 0.00000 -0.00020 -0.00020 0.07010 D6 2.75672 -0.00002 0.00000 -0.00014 -0.00014 2.75658 D7 -1.82800 -0.00004 0.00000 -0.00022 -0.00022 -1.82822 D8 -1.94400 -0.00005 0.00000 -0.00181 -0.00181 -1.94581 D9 2.95267 -0.00006 0.00000 -0.00037 -0.00037 2.95230 D10 -0.64409 -0.00005 0.00000 -0.00031 -0.00031 -0.64440 D11 1.05438 -0.00008 0.00000 -0.00039 -0.00039 1.05398 D12 0.93837 -0.00008 0.00000 -0.00199 -0.00199 0.93639 D13 0.57663 0.00004 0.00000 -0.00001 -0.00001 0.57662 D14 -2.97967 0.00001 0.00000 0.00016 0.00016 -2.97951 D15 -1.00542 0.00002 0.00000 -0.00034 -0.00034 -1.00577 D16 -0.92908 0.00001 0.00000 -0.00168 -0.00168 -0.93076 D17 -1.43517 0.00009 0.00000 0.00296 0.00296 -1.43220 D18 -2.80010 0.00004 0.00000 -0.00019 -0.00019 -2.80029 D19 -0.07322 0.00001 0.00000 -0.00002 -0.00002 -0.07324 D20 1.90103 0.00002 0.00000 -0.00052 -0.00052 1.90051 D21 1.97737 0.00001 0.00000 -0.00186 -0.00186 1.97551 D22 1.47128 0.00010 0.00000 0.00278 0.00278 1.47407 D23 -0.85131 0.00001 0.00000 0.00286 0.00286 -0.84844 D24 1.33544 -0.00023 0.00000 0.00284 0.00284 1.33828 D25 0.92281 -0.00003 0.00000 0.00267 0.00267 0.92548 D26 -1.35497 0.00005 0.00000 0.00192 0.00192 -1.35304 D27 1.40793 -0.00012 0.00000 -0.00053 -0.00053 1.40740 D28 -0.86985 -0.00004 0.00000 -0.00127 -0.00127 -0.87113 D29 -2.34881 0.00007 0.00000 0.00517 0.00517 -2.34364 D30 2.06294 0.00004 0.00000 0.00439 0.00439 2.06733 D31 -0.30988 0.00002 0.00000 0.00396 0.00396 -0.30592 D32 1.36388 -0.00003 0.00000 0.00146 0.00146 1.36535 D33 1.21063 0.00000 0.00000 0.00164 0.00163 1.21226 D34 -0.05122 0.00000 0.00000 -0.00311 -0.00311 -0.05433 D35 -0.47052 -0.00001 0.00000 -0.00260 -0.00260 -0.47312 D36 -0.03359 0.00002 0.00000 -0.00431 -0.00431 -0.03790 D37 -1.69459 -0.00002 0.00000 -0.00243 -0.00243 -1.69701 D38 2.01974 0.00000 0.00000 -0.00275 -0.00275 2.01699 D39 -0.13021 -0.00001 0.00000 -0.00480 -0.00480 -0.13502 D40 -0.54951 -0.00002 0.00000 -0.00430 -0.00430 -0.55381 D41 -0.11258 0.00000 0.00000 -0.00601 -0.00601 -0.11859 D42 -1.77358 -0.00003 0.00000 -0.00412 -0.00412 -1.77770 D43 1.94075 -0.00001 0.00000 -0.00444 -0.00444 1.93631 D44 0.39987 0.00003 0.00000 -0.00255 -0.00255 0.39731 D45 -0.01943 0.00001 0.00000 -0.00205 -0.00205 -0.02148 D46 0.41750 0.00004 0.00000 -0.00376 -0.00376 0.41374 D47 -1.24350 0.00001 0.00000 -0.00187 -0.00187 -1.24537 D48 2.47083 0.00003 0.00000 -0.00219 -0.00219 2.46864 D49 1.71030 0.00003 0.00000 -0.00242 -0.00242 1.70788 D50 1.29100 0.00001 0.00000 -0.00191 -0.00191 1.28909 D51 1.72793 0.00004 0.00000 -0.00362 -0.00363 1.72431 D52 0.06693 0.00000 0.00000 -0.00174 -0.00174 0.06520 D53 -2.50192 0.00003 0.00000 -0.00206 -0.00206 -2.50398 D54 -2.00292 0.00003 0.00000 -0.00251 -0.00251 -2.00543 D55 -2.42222 0.00001 0.00000 -0.00200 -0.00200 -2.42422 D56 -1.98529 0.00004 0.00000 -0.00371 -0.00371 -1.98900 D57 2.63690 0.00000 0.00000 -0.00183 -0.00183 2.63507 D58 0.06804 0.00003 0.00000 -0.00215 -0.00215 0.06590 D59 2.87102 0.00001 0.00000 0.00131 0.00131 2.87233 D60 2.55630 -0.00004 0.00000 0.00211 0.00211 2.55841 D61 2.71259 0.00009 0.00000 -0.00001 -0.00001 2.71258 D62 -1.31583 0.00005 0.00000 0.00102 0.00102 -1.31481 D63 1.27007 -0.00001 0.00000 0.00084 0.00084 1.27091 D64 1.07759 0.00002 0.00000 0.00489 0.00489 1.08248 D65 1.25358 0.00001 0.00000 0.00393 0.00393 1.25750 D66 1.36158 0.00003 0.00000 0.00544 0.00544 1.36702 D67 -1.00528 0.00004 0.00000 0.00456 0.00456 -1.00072 D68 2.66807 0.00005 0.00000 0.00415 0.00416 2.67222 D69 3.10705 -0.00008 0.00000 -0.00232 -0.00232 3.10473 D70 -1.10351 -0.00002 0.00000 -0.00224 -0.00224 -1.10575 D71 1.01646 -0.00005 0.00000 -0.00222 -0.00222 1.01424 D72 -1.48111 0.00000 0.00000 -0.00280 -0.00280 -1.48391 D73 0.65715 -0.00001 0.00000 -0.00261 -0.00261 0.65454 D74 2.74547 0.00000 0.00000 -0.00277 -0.00277 2.74270 D75 -1.04929 0.00000 0.00000 0.00226 0.00226 -1.04703 D76 1.08776 0.00000 0.00000 0.00235 0.00235 1.09011 D77 -3.08712 0.00002 0.00000 0.00235 0.00235 -3.08477 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.011780 0.001800 NO RMS Displacement 0.002267 0.001200 NO Predicted change in Energy=-6.676334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224945 1.454655 0.015811 2 1 0 -2.221467 1.482710 -0.381322 3 6 0 -0.418893 0.353947 -0.277539 4 1 0 -0.844916 -0.448287 -0.850358 5 6 0 -0.674601 2.600929 0.528760 6 1 0 -1.263197 3.495917 0.588426 7 1 0 0.135648 2.542010 1.228698 8 6 0 0.937838 0.387697 -0.098906 9 1 0 1.374673 0.960050 0.694049 10 1 0 1.550562 -0.412922 -0.469226 11 6 0 0.706324 3.198634 -1.002794 12 6 0 1.506131 2.158334 -1.418234 13 1 0 1.125104 3.909626 -0.315971 14 1 0 2.485517 2.059314 -1.001571 15 8 0 -0.257549 3.726697 -1.894855 16 8 0 1.465382 1.643617 -2.712658 17 6 0 0.319368 4.563462 -2.931795 18 1 0 -0.499443 4.872033 -3.563687 19 1 0 0.790435 5.438457 -2.498527 20 1 0 1.046589 4.006897 -3.503309 21 6 0 0.238394 1.127380 -3.278899 22 1 0 0.101781 0.095793 -2.991608 23 1 0 -0.608496 1.714693 -2.972015 24 1 0 0.366905 1.185199 -4.349475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073107 0.000000 3 C 1.395469 2.129355 0.000000 4 H 2.125055 2.417361 1.073870 0.000000 5 C 1.371109 2.114582 2.400924 3.350924 0.000000 6 H 2.120401 2.431398 3.366708 4.219218 1.072850 7 H 2.122415 3.044712 2.713648 3.771718 1.072329 8 C 2.414371 3.355595 1.368856 2.107549 2.809327 9 H 2.731786 3.789699 2.127962 3.048800 2.630462 10 H 3.380317 4.222481 2.122164 2.425867 3.876935 11 C 2.794427 3.450013 3.143939 3.966058 2.147059 12 C 3.163926 3.927677 2.874493 3.555893 2.956733 13 H 3.414629 4.134457 3.876629 4.812271 2.380167 14 H 3.894639 4.782561 3.445010 4.171656 3.552690 15 O 3.122287 3.344135 3.743953 4.343554 2.704662 16 O 3.836419 4.365075 3.338194 3.630661 4.000346 17 C 4.553896 4.738332 5.030916 5.550276 4.100603 18 H 5.001763 4.957856 5.587339 5.982250 4.683664 19 H 5.123899 5.403893 5.678689 6.328080 4.400268 20 H 4.904896 5.176728 5.088935 5.519474 4.604000 21 C 3.619888 3.817477 3.168341 3.090971 4.183680 22 H 3.556864 3.759603 2.775592 2.403583 4.389928 23 H 3.061819 3.060586 3.024529 3.039047 3.611815 24 H 4.654280 4.747044 4.229553 4.047296 5.185191 6 7 8 9 10 6 H 0.000000 7 H 1.810152 0.000000 8 C 3.870143 2.654638 0.000000 9 H 3.660619 2.079334 1.071070 0.000000 10 H 4.931012 3.690061 1.074038 1.808092 0.000000 11 C 2.549387 2.395075 2.961752 2.887426 3.747101 12 C 3.672191 3.005276 2.280074 2.432058 2.741158 13 H 2.587096 2.288100 3.533577 3.127687 4.346139 14 H 4.317959 3.275512 2.450392 2.305967 2.696198 15 O 2.689103 3.363729 3.975337 4.125641 4.736890 16 O 4.666188 4.255537 2.947429 3.475794 3.044601 17 C 4.004512 4.629225 5.083776 5.219674 5.687221 18 H 4.440390 5.366498 5.846345 6.078177 6.458247 19 H 4.185708 4.765539 5.593754 5.530824 6.239751 20 H 4.726363 5.036626 4.969949 5.196992 5.384649 21 C 4.777128 4.725481 3.338969 4.135632 3.462453 22 H 5.122563 4.878126 3.025215 3.993903 2.952993 23 H 4.034617 4.345595 3.522332 4.235856 3.930933 24 H 5.690300 5.745471 4.362260 5.148148 4.360203 11 12 13 14 15 11 C 0.000000 12 C 1.376410 0.000000 13 H 1.073598 2.104089 0.000000 14 H 2.112718 1.068929 2.396753 0.000000 15 O 1.415512 2.407800 2.106672 3.332047 0.000000 16 O 2.432670 1.393603 3.315825 2.035018 2.824272 17 C 2.394480 3.079597 2.814116 3.832587 1.451982 18 H 3.288208 3.998682 3.756732 4.835888 2.038457 19 H 2.694643 3.526821 2.685680 4.066053 2.095904 20 H 2.649838 2.824164 3.189788 3.481707 2.089595 21 C 3.112830 2.476308 4.160060 3.332311 2.986300 22 H 3.734766 2.949878 4.769858 3.673944 3.809914 23 H 2.794399 2.661335 3.857158 3.684336 2.309025 24 H 3.920383 3.291960 4.926107 4.057223 3.588079 16 17 18 19 20 16 O 0.000000 17 C 3.144339 0.000000 18 H 3.873946 1.079330 0.000000 19 H 3.860339 1.084086 1.766122 0.000000 20 H 2.526976 1.079464 1.772659 1.767645 0.000000 21 C 1.446593 3.454519 3.827262 4.415781 2.999193 22 H 2.081581 4.473364 4.847806 5.409384 4.056012 23 H 2.091241 2.996336 3.214151 4.005948 2.876765 24 H 2.023850 3.663979 3.867916 4.657853 3.023235 21 22 23 24 21 C 0.000000 22 H 1.079524 0.000000 23 H 1.075331 1.767970 0.000000 24 H 1.079810 1.760937 1.768945 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.698053 1.005407 0.909405 2 1 0 1.562989 1.201813 1.955704 3 6 0 2.158466 -0.252786 0.519145 4 1 0 2.407661 -0.961931 1.286094 5 6 0 1.142771 1.857304 -0.010308 6 1 0 0.635997 2.743396 0.319885 7 1 0 1.535502 1.902763 -1.007096 8 6 0 2.044054 -0.692101 -0.772241 9 1 0 2.107539 -0.008212 -1.594102 10 1 0 2.267786 -1.713897 -1.016038 11 6 0 -0.544599 0.746525 -0.737505 12 6 0 -0.209628 -0.542693 -1.084226 13 1 0 -0.649725 1.466705 -1.526746 14 1 0 -0.007861 -0.767752 -2.109530 15 8 0 -1.379536 0.964431 0.384580 16 8 0 -0.718184 -1.659592 -0.423896 17 6 0 -2.774731 0.653718 0.129349 18 1 0 -3.298100 0.821245 1.058313 19 1 0 -3.178121 1.307948 -0.635178 20 1 0 -2.880479 -0.374471 -0.181919 21 6 0 -0.543630 -1.835367 1.001329 22 1 0 0.410726 -2.297155 1.204617 23 1 0 -0.621600 -0.897189 1.521022 24 1 0 -1.335087 -2.502022 1.309803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7334506 1.1740632 0.9065985 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4481140623 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083923022 A.U. after 10 cycles Convg = 0.6707D-08 -V/T = 2.0025 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 -0.000007533 0.000001843 0.000013828 2 1 -0.000024539 -0.000005144 0.000052406 3 6 0.000013094 0.000019549 -0.000204467 4 1 -0.000007913 -0.000062343 0.000085510 5 6 0.000025972 0.000008905 -0.000053462 6 1 -0.000025220 0.000046529 0.000025907 7 1 0.000018658 0.000067860 0.000016979 8 6 -0.000024185 0.000098986 -0.000058519 9 1 -0.000000288 -0.000046097 0.000037310 10 1 0.000021288 -0.000020182 0.000012128 11 6 0.000009136 -0.000035483 -0.000011607 12 6 -0.000055676 0.000154273 0.000017648 13 1 0.000057672 -0.000120627 0.000046348 14 1 0.000016883 0.000026765 0.000007547 15 8 -0.000030322 -0.000211983 -0.000174805 16 8 0.000012519 0.000038455 -0.000011086 17 6 0.000015611 0.000013742 0.000130475 18 1 0.000004009 -0.000020629 -0.000015351 19 1 -0.000010802 0.000006130 -0.000007804 20 1 0.000032289 -0.000083581 0.000022714 21 6 -0.000035855 0.000017037 -0.000020870 22 1 0.000006432 0.000004423 0.000028469 23 1 -0.000045349 0.000091010 0.000085145 24 1 0.000034117 0.000010563 -0.000024443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211983 RMS 0.000060678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000351243 RMS 0.000059938 Search for a saddle point. Step number 108 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04676 0.00095 0.00254 0.00397 0.00508 Eigenvalues --- 0.00597 0.01003 0.01256 0.01572 0.01674 Eigenvalues --- 0.01754 0.01889 0.02171 0.02281 0.02513 Eigenvalues --- 0.02919 0.03345 0.03677 0.04405 0.04989 Eigenvalues --- 0.06037 0.06725 0.07107 0.07855 0.08472 Eigenvalues --- 0.08901 0.09530 0.09686 0.10389 0.10688 Eigenvalues --- 0.11216 0.12189 0.12559 0.13073 0.14056 Eigenvalues --- 0.14563 0.14932 0.15551 0.16200 0.17553 Eigenvalues --- 0.20893 0.22106 0.27428 0.29814 0.30161 Eigenvalues --- 0.30516 0.30963 0.31208 0.32149 0.33329 Eigenvalues --- 0.34125 0.34452 0.37629 0.37784 0.39432 Eigenvalues --- 0.39778 0.39916 0.40223 0.40523 0.41024 Eigenvalues --- 0.41849 0.44008 0.46206 0.47348 0.66416 Eigenvalues --- 1.52747 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 D6 1 -0.44386 -0.34909 -0.30071 -0.22520 -0.19388 R9 D53 D10 D57 R15 1 -0.17897 0.17335 -0.15066 -0.15002 -0.14287 RFO step: Lambda0=1.991089647D-09 Lambda=-7.73409813D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126357 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02788 0.00000 0.00000 0.00002 0.00002 2.02790 R2 2.63705 0.00001 0.00000 0.00002 0.00002 2.63707 R3 2.59102 -0.00001 0.00000 -0.00006 -0.00006 2.59096 R4 2.02932 0.00000 0.00000 0.00000 0.00000 2.02932 R5 2.58676 0.00002 0.00000 -0.00001 -0.00001 2.58675 R6 2.02739 0.00001 0.00000 0.00009 0.00009 2.02748 R7 2.02641 0.00001 0.00000 -0.00001 0.00000 2.02640 R8 4.05735 0.00000 0.00000 0.00000 0.00000 4.05735 R9 4.49786 -0.00006 0.00000 0.00059 0.00059 4.49846 R10 4.81764 0.00006 0.00000 -0.00014 -0.00014 4.81751 R11 4.52604 -0.00003 0.00000 -0.00022 -0.00022 4.52581 R12 2.02403 0.00000 0.00000 -0.00004 -0.00004 2.02399 R13 2.02964 0.00002 0.00000 -0.00001 -0.00001 2.02963 R14 4.30871 -0.00003 0.00000 -0.00015 -0.00015 4.30857 R15 4.63057 0.00000 0.00000 -0.00064 -0.00064 4.62993 R16 6.65624 -0.00001 0.00000 0.00383 0.00383 6.66007 R17 4.59592 0.00001 0.00000 0.00017 0.00017 4.59609 R18 5.18004 0.00000 0.00000 -0.00011 -0.00011 5.17993 R19 2.60104 -0.00029 0.00000 -0.00002 -0.00002 2.60102 R20 2.02881 -0.00001 0.00000 -0.00005 -0.00005 2.02875 R21 2.67493 -0.00009 0.00000 0.00014 0.00014 2.67507 R22 2.01998 0.00002 0.00000 -0.00002 -0.00002 2.01996 R23 2.63353 -0.00004 0.00000 -0.00019 -0.00019 2.63334 R24 2.74385 -0.00013 0.00000 -0.00001 -0.00001 2.74383 R25 2.73366 -0.00002 0.00000 0.00015 0.00016 2.73382 R26 2.03964 0.00000 0.00000 0.00001 0.00001 2.03965 R27 2.04863 0.00000 0.00000 -0.00002 -0.00002 2.04861 R28 2.03989 0.00005 0.00000 0.00003 0.00003 2.03992 R29 2.04000 0.00000 0.00000 -0.00001 -0.00001 2.04000 R30 2.03208 0.00004 0.00000 -0.00009 -0.00009 2.03199 R31 2.04055 0.00003 0.00000 0.00002 0.00002 2.04056 A1 2.07057 0.00000 0.00000 0.00003 0.00003 2.07060 A2 2.08212 -0.00001 0.00000 -0.00006 -0.00006 2.08206 A3 2.10160 0.00000 0.00000 0.00007 0.00007 2.10167 A4 2.06262 0.00000 0.00000 0.00007 0.00007 2.06269 A5 2.12424 0.00001 0.00000 -0.00006 -0.00006 2.12419 A6 2.07286 -0.00001 0.00000 0.00007 0.00007 2.07292 A7 2.09211 0.00000 0.00000 0.00005 0.00005 2.09216 A8 2.09618 0.00004 0.00000 0.00001 0.00001 2.09619 A9 1.79674 -0.00003 0.00000 0.00012 0.00012 1.79687 A10 2.25286 -0.00003 0.00000 -0.00011 -0.00011 2.25275 A11 2.00874 -0.00004 0.00000 -0.00002 -0.00002 2.00872 A12 1.54668 0.00003 0.00000 0.00049 0.00049 1.54717 A13 1.25617 -0.00003 0.00000 -0.00055 -0.00055 1.25562 A14 2.11067 0.00003 0.00000 0.00006 0.00006 2.11073 A15 2.09677 0.00000 0.00000 -0.00004 -0.00004 2.09674 A16 1.76264 -0.00001 0.00000 -0.00025 -0.00025 1.76240 A17 2.20776 -0.00001 0.00000 -0.00012 -0.00012 2.20764 A18 1.00951 -0.00004 0.00000 -0.00022 -0.00021 1.00930 A19 2.00527 -0.00003 0.00000 0.00001 0.00001 2.00528 A20 1.21385 0.00001 0.00000 0.00048 0.00048 1.21432 A21 2.19151 -0.00002 0.00000 -0.00122 -0.00122 2.19029 A22 1.59198 0.00000 0.00000 -0.00035 -0.00035 1.59163 A23 1.82352 0.00007 0.00000 0.00122 0.00122 1.82474 A24 0.85645 -0.00001 0.00000 -0.00080 -0.00080 0.85565 A25 1.28679 0.00000 0.00000 -0.00067 -0.00067 1.28612 A26 1.95912 0.00009 0.00000 0.00008 0.00008 1.95920 A27 1.68649 0.00006 0.00000 -0.00015 -0.00015 1.68633 A28 0.74714 -0.00001 0.00000 0.00004 0.00004 0.74718 A29 2.38246 0.00009 0.00000 0.00002 0.00002 2.38249 A30 1.39471 -0.00002 0.00000 0.00082 0.00082 1.39553 A31 1.39366 0.00012 0.00000 -0.00056 -0.00056 1.39310 A32 1.78489 0.00010 0.00000 0.00061 0.00061 1.78550 A33 1.24344 -0.00004 0.00000 -0.00018 -0.00018 1.24325 A34 2.12609 0.00009 0.00000 -0.00034 -0.00034 2.12575 A35 2.05665 0.00000 0.00000 -0.00019 -0.00019 2.05646 A36 2.07993 -0.00025 0.00000 0.00000 0.00000 2.07993 A37 2.00614 0.00022 0.00000 0.00006 0.00006 2.00620 A38 1.84155 0.00000 0.00000 -0.00012 -0.00012 1.84143 A39 1.81661 0.00004 0.00000 0.00000 0.00000 1.81661 A40 0.70444 0.00000 0.00000 0.00000 0.00000 0.70444 A41 1.64972 0.00002 0.00000 -0.00057 -0.00057 1.64914 A42 1.22955 0.00000 0.00000 0.00011 0.00011 1.22967 A43 2.24356 0.00005 0.00000 0.00013 0.00013 2.24370 A44 2.23177 0.00000 0.00000 -0.00010 -0.00010 2.23167 A45 1.33184 0.00001 0.00000 -0.00057 -0.00057 1.33126 A46 1.54639 0.00005 0.00000 0.00023 0.00023 1.54662 A47 2.07689 0.00003 0.00000 -0.00015 -0.00015 2.07675 A48 2.14422 -0.00009 0.00000 0.00030 0.00030 2.14452 A49 1.93332 0.00004 0.00000 0.00001 0.00001 1.93333 A50 1.97631 -0.00035 0.00000 -0.00017 -0.00017 1.97615 A51 2.11786 -0.00004 0.00000 0.00009 0.00009 2.11795 A52 1.85608 0.00002 0.00000 0.00003 0.00003 1.85611 A53 1.93090 0.00004 0.00000 0.00000 0.00000 1.93090 A54 1.92692 -0.00012 0.00000 -0.00007 -0.00007 1.92686 A55 1.91015 0.00001 0.00000 0.00003 0.00003 1.91018 A56 1.92679 0.00002 0.00000 -0.00009 -0.00009 1.92670 A57 1.91241 0.00003 0.00000 0.00010 0.00010 1.91251 A58 1.92217 -0.00002 0.00000 -0.00017 -0.00017 1.92200 A59 1.94055 0.00002 0.00000 0.00002 0.00002 1.94057 A60 1.84214 -0.00003 0.00000 0.00002 0.00002 1.84216 A61 1.92442 -0.00001 0.00000 0.00008 0.00008 1.92450 A62 1.90719 0.00002 0.00000 0.00003 0.00003 1.90721 A63 1.92563 0.00002 0.00000 0.00002 0.00002 1.92565 A64 1.24641 0.00001 0.00000 -0.00014 -0.00014 1.24627 D1 -0.05283 -0.00002 0.00000 -0.00034 -0.00034 -0.05316 D2 2.85477 -0.00001 0.00000 0.00006 0.00006 2.85483 D3 -2.93672 0.00001 0.00000 -0.00047 -0.00047 -2.93719 D4 -0.02912 0.00002 0.00000 -0.00008 -0.00008 -0.02920 D5 0.07010 -0.00002 0.00000 -0.00040 -0.00040 0.06970 D6 2.75658 -0.00002 0.00000 -0.00030 -0.00030 2.75628 D7 -1.82822 -0.00004 0.00000 -0.00037 -0.00037 -1.82859 D8 -1.94581 -0.00005 0.00000 -0.00115 -0.00114 -1.94696 D9 2.95230 -0.00006 0.00000 -0.00024 -0.00024 2.95206 D10 -0.64440 -0.00005 0.00000 -0.00015 -0.00015 -0.64455 D11 1.05398 -0.00007 0.00000 -0.00022 -0.00022 1.05377 D12 0.93639 -0.00008 0.00000 -0.00099 -0.00099 0.93540 D13 0.57662 0.00004 0.00000 -0.00018 -0.00018 0.57644 D14 -2.97951 0.00001 0.00000 -0.00008 -0.00008 -2.97959 D15 -1.00577 0.00001 0.00000 -0.00024 -0.00024 -1.00601 D16 -0.93076 0.00001 0.00000 -0.00081 -0.00081 -0.93157 D17 -1.43220 0.00009 0.00000 0.00143 0.00143 -1.43077 D18 -2.80029 0.00004 0.00000 0.00021 0.00021 -2.80007 D19 -0.07324 0.00002 0.00000 0.00032 0.00032 -0.07292 D20 1.90051 0.00002 0.00000 0.00015 0.00015 1.90066 D21 1.97551 0.00001 0.00000 -0.00042 -0.00042 1.97510 D22 1.47407 0.00009 0.00000 0.00183 0.00183 1.47590 D23 -0.84844 0.00001 0.00000 0.00136 0.00136 -0.84708 D24 1.33828 -0.00021 0.00000 0.00131 0.00131 1.33959 D25 0.92548 -0.00002 0.00000 0.00130 0.00130 0.92678 D26 -1.35304 0.00006 0.00000 0.00101 0.00101 -1.35204 D27 1.40740 -0.00011 0.00000 -0.00034 -0.00034 1.40705 D28 -0.87113 -0.00004 0.00000 -0.00063 -0.00063 -0.87176 D29 -2.34364 0.00006 0.00000 0.00253 0.00253 -2.34111 D30 2.06733 0.00003 0.00000 0.00203 0.00203 2.06936 D31 -0.30592 0.00001 0.00000 0.00179 0.00179 -0.30413 D32 1.36535 -0.00004 0.00000 0.00065 0.00065 1.36599 D33 1.21226 0.00000 0.00000 0.00085 0.00085 1.21312 D34 -0.05433 0.00001 0.00000 -0.00145 -0.00145 -0.05578 D35 -0.47312 0.00000 0.00000 -0.00120 -0.00119 -0.47432 D36 -0.03790 0.00002 0.00000 -0.00201 -0.00201 -0.03991 D37 -1.69701 -0.00001 0.00000 -0.00102 -0.00102 -1.69804 D38 2.01699 0.00001 0.00000 -0.00136 -0.00136 2.01563 D39 -0.13502 -0.00001 0.00000 -0.00225 -0.00225 -0.13727 D40 -0.55381 -0.00002 0.00000 -0.00199 -0.00199 -0.55580 D41 -0.11859 0.00001 0.00000 -0.00281 -0.00281 -0.12140 D42 -1.77770 -0.00002 0.00000 -0.00182 -0.00182 -1.77952 D43 1.93631 -0.00001 0.00000 -0.00215 -0.00215 1.93415 D44 0.39731 0.00003 0.00000 -0.00116 -0.00116 0.39616 D45 -0.02148 0.00002 0.00000 -0.00090 -0.00090 -0.02238 D46 0.41374 0.00004 0.00000 -0.00172 -0.00172 0.41203 D47 -1.24537 0.00001 0.00000 -0.00073 -0.00073 -1.24610 D48 2.46864 0.00003 0.00000 -0.00106 -0.00106 2.46757 D49 1.70788 0.00003 0.00000 -0.00108 -0.00108 1.70680 D50 1.28909 0.00002 0.00000 -0.00082 -0.00082 1.28826 D51 1.72431 0.00004 0.00000 -0.00164 -0.00164 1.72267 D52 0.06520 0.00001 0.00000 -0.00065 -0.00065 0.06454 D53 -2.50398 0.00003 0.00000 -0.00099 -0.00099 -2.50497 D54 -2.00543 0.00003 0.00000 -0.00131 -0.00131 -2.00674 D55 -2.42422 0.00002 0.00000 -0.00105 -0.00105 -2.42527 D56 -1.98900 0.00004 0.00000 -0.00187 -0.00187 -1.99087 D57 2.63507 0.00001 0.00000 -0.00088 -0.00088 2.63419 D58 0.06590 0.00003 0.00000 -0.00122 -0.00122 0.06468 D59 2.87233 0.00001 0.00000 0.00093 0.00093 2.87326 D60 2.55841 -0.00004 0.00000 0.00124 0.00124 2.55965 D61 2.71258 0.00009 0.00000 0.00029 0.00029 2.71287 D62 -1.31481 0.00005 0.00000 0.00092 0.00092 -1.31389 D63 1.27091 -0.00002 0.00000 0.00062 0.00062 1.27153 D64 1.08248 0.00001 0.00000 0.00248 0.00248 1.08496 D65 1.25750 0.00000 0.00000 0.00200 0.00200 1.25950 D66 1.36702 0.00002 0.00000 0.00271 0.00271 1.36973 D67 -1.00072 0.00003 0.00000 0.00245 0.00245 -0.99827 D68 2.67222 0.00005 0.00000 0.00219 0.00219 2.67441 D69 3.10473 -0.00006 0.00000 -0.00263 -0.00263 3.10210 D70 -1.10575 -0.00001 0.00000 -0.00258 -0.00258 -1.10833 D71 1.01424 -0.00003 0.00000 -0.00251 -0.00251 1.01173 D72 -1.48391 0.00001 0.00000 -0.00142 -0.00142 -1.48533 D73 0.65454 -0.00001 0.00000 -0.00143 -0.00143 0.65311 D74 2.74270 0.00001 0.00000 -0.00138 -0.00138 2.74132 D75 -1.04703 0.00000 0.00000 0.00117 0.00117 -1.04586 D76 1.09011 -0.00002 0.00000 0.00102 0.00102 1.09113 D77 -3.08477 0.00001 0.00000 0.00112 0.00112 -3.08365 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.005970 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-3.856724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224645 1.453723 0.015498 2 1 0 -2.221088 1.481039 -0.381913 3 6 0 -0.417872 0.353331 -0.277097 4 1 0 -0.843304 -0.449607 -0.849371 5 6 0 -0.675224 2.600522 0.528181 6 1 0 -1.264302 3.495300 0.587053 7 1 0 0.134681 2.542394 1.228580 8 6 0 0.938769 0.388004 -0.098017 9 1 0 1.375043 0.961094 0.694689 10 1 0 1.552073 -0.412455 -0.467708 11 6 0 0.706357 3.198399 -1.002713 12 6 0 1.505921 2.158057 -1.418484 13 1 0 1.125475 3.908969 -0.315702 14 1 0 2.485486 2.059176 -1.002235 15 8 0 -0.257281 3.727157 -1.894736 16 8 0 1.464515 1.642745 -2.712542 17 6 0 0.320379 4.563183 -2.931847 18 1 0 -0.497775 4.870251 -3.565328 19 1 0 0.790053 5.439104 -2.498957 20 1 0 1.048847 4.006484 -3.501670 21 6 0 0.236619 1.128723 -3.279042 22 1 0 0.098622 0.097163 -2.992334 23 1 0 -0.609323 1.717074 -2.971706 24 1 0 0.365116 1.187013 -4.349602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073116 0.000000 3 C 1.395478 2.129389 0.000000 4 H 2.125108 2.417478 1.073871 0.000000 5 C 1.371078 2.114523 2.400952 3.350998 0.000000 6 H 2.120444 2.431374 3.366774 4.219342 1.072896 7 H 2.122390 3.044636 2.713738 3.771790 1.072326 8 C 2.414334 3.355595 1.368849 2.107585 2.809330 9 H 2.731733 3.789666 2.127978 3.048814 2.630407 10 H 3.380278 4.222490 2.122132 2.425877 3.876942 11 C 2.794534 3.450312 3.144014 3.966474 2.147059 12 C 3.163603 3.927267 2.874157 3.555652 2.956802 13 H 3.414819 4.135058 3.876335 4.812284 2.380481 14 H 3.894538 4.782351 3.444593 4.171116 3.553212 15 O 3.123026 3.345178 3.745030 4.345293 2.704535 16 O 3.835298 4.363674 3.337269 3.629790 3.999763 17 C 4.554413 4.739286 5.031458 5.551480 4.100617 18 H 5.002331 4.958901 5.587612 5.983035 4.684013 19 H 5.124915 5.405102 5.679862 6.329764 4.400926 20 H 4.904674 5.177184 5.088680 5.520116 4.603135 21 C 3.618690 3.815470 3.168796 3.092033 4.182416 22 H 3.555045 3.756390 2.775771 2.403846 4.388585 23 H 3.061268 3.059498 3.026114 3.041967 3.610268 24 H 4.653233 4.745257 4.230059 4.048509 5.183926 6 7 8 9 10 6 H 0.000000 7 H 1.810177 0.000000 8 C 3.870159 2.654771 0.000000 9 H 3.660591 2.079434 1.071050 0.000000 10 H 4.931029 3.690193 1.074034 1.808078 0.000000 11 C 2.549315 2.394958 2.961556 2.886840 3.746964 12 C 3.672130 3.005821 2.279996 2.432148 2.741101 13 H 2.587880 2.287795 3.532625 3.126202 4.345089 14 H 4.318472 3.276632 2.450053 2.306169 2.695541 15 O 2.688331 3.363391 3.976013 4.125616 4.737781 16 O 4.665376 4.255616 2.947291 3.475899 3.044797 17 C 4.004279 4.628955 5.083809 5.219111 5.687356 18 H 4.440757 5.366607 5.846062 6.077556 6.457872 19 H 4.185954 4.766022 5.594661 5.531198 6.240784 20 H 4.725423 5.035327 4.968940 5.195212 5.383789 21 C 4.774950 4.725200 3.340749 4.136985 3.465436 22 H 5.120245 4.878173 3.027789 3.996219 2.957358 23 H 4.031854 4.344777 3.524359 4.236940 3.934022 24 H 5.688037 5.745109 4.363883 5.149356 4.363057 11 12 13 14 15 11 C 0.000000 12 C 1.376401 0.000000 13 H 1.073570 2.103940 0.000000 14 H 2.112612 1.068919 2.396391 0.000000 15 O 1.415588 2.407857 2.106755 3.331890 0.000000 16 O 2.432772 1.393501 3.315956 2.034932 2.824565 17 C 2.394404 3.079027 2.814319 3.831597 1.451974 18 H 3.288163 3.997466 3.757535 4.834401 2.038474 19 H 2.695646 3.527770 2.687084 4.066765 2.095890 20 H 2.648601 2.822280 3.188381 3.478953 2.089553 21 C 3.112216 2.476355 4.159473 3.332716 2.985315 22 H 3.734381 2.950386 4.769555 3.675202 3.808970 23 H 2.793254 2.661056 3.855941 3.684249 2.307429 24 H 3.919667 3.291780 4.925398 4.057278 3.586932 16 17 18 19 20 16 O 0.000000 17 C 3.144216 0.000000 18 H 3.872289 1.079336 0.000000 19 H 3.861717 1.084078 1.766138 0.000000 20 H 2.526413 1.079480 1.772621 1.767712 0.000000 21 C 1.446675 3.452980 3.823653 4.415224 2.998464 22 H 2.081531 4.471931 4.844211 5.409051 4.055261 23 H 2.091290 2.994372 3.210506 4.004403 2.876071 24 H 2.023941 3.662042 3.863406 4.656795 3.022564 21 22 23 24 21 C 0.000000 22 H 1.079519 0.000000 23 H 1.075282 1.767972 0.000000 24 H 1.079818 1.760957 1.768925 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.698153 1.004464 0.909873 2 1 0 1.563244 1.199957 1.956372 3 6 0 2.158893 -0.253250 0.518427 4 1 0 2.408808 -0.962917 1.284662 5 6 0 1.142535 1.857078 -0.008928 6 1 0 0.635329 2.742647 0.322156 7 1 0 1.535213 1.903715 -1.005679 8 6 0 2.044365 -0.691394 -0.773340 9 1 0 2.107314 -0.006762 -1.594598 10 1 0 2.268433 -1.712880 -1.018104 11 6 0 -0.544422 0.746558 -0.737477 12 6 0 -0.209461 -0.542697 -1.084038 13 1 0 -0.649105 1.466570 -1.526893 14 1 0 -0.007934 -0.767777 -2.109374 15 8 0 -1.380050 0.964578 0.384165 16 8 0 -0.717257 -1.659661 -0.423447 17 6 0 -2.774888 0.652897 0.128213 18 1 0 -3.298520 0.817951 1.057477 19 1 0 -3.178913 1.308224 -0.635027 20 1 0 -2.879460 -0.374824 -0.185045 21 6 0 -0.544521 -1.833985 1.002260 22 1 0 0.409638 -2.295498 1.207071 23 1 0 -0.623219 -0.895338 1.520893 24 1 0 -1.336299 -2.500426 1.310403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7340641 1.1737913 0.9067115 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4606015639 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083923594 A.U. after 9 cycles Convg = 0.9931D-08 -V/T = 2.0025 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 -0.000051303 -0.000016294 0.000007208 2 1 -0.000019364 -0.000011044 0.000044799 3 6 0.000010964 0.000020256 -0.000162399 4 1 0.000000163 -0.000051097 0.000068882 5 6 0.000030574 0.000064598 -0.000043975 6 1 -0.000010593 0.000011020 0.000027980 7 1 0.000022357 0.000065043 0.000016870 8 6 -0.000040631 0.000074643 -0.000080221 9 1 0.000002578 -0.000033015 0.000047014 10 1 0.000024458 -0.000021537 0.000009744 11 6 -0.000015167 -0.000030718 -0.000048259 12 6 -0.000044008 0.000149338 0.000049496 13 1 0.000054622 -0.000097475 0.000051813 14 1 0.000026438 0.000006274 -0.000000967 15 8 -0.000011620 -0.000220826 -0.000146249 16 8 0.000000605 0.000054156 -0.000042552 17 6 0.000009067 0.000017582 0.000111585 18 1 0.000003411 -0.000011464 -0.000008922 19 1 -0.000002997 0.000001639 -0.000006738 20 1 0.000024399 -0.000069375 0.000016592 21 6 0.000010896 -0.000009645 -0.000012365 22 1 0.000000699 0.000003657 0.000024938 23 1 -0.000060944 0.000097460 0.000093952 24 1 0.000035397 0.000006823 -0.000018226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220826 RMS 0.000057193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000294776 RMS 0.000052770 Search for a saddle point. Step number 109 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04684 0.00106 0.00254 0.00395 0.00507 Eigenvalues --- 0.00595 0.01003 0.01258 0.01568 0.01717 Eigenvalues --- 0.01753 0.01890 0.02173 0.02286 0.02510 Eigenvalues --- 0.02928 0.03345 0.03676 0.04401 0.04982 Eigenvalues --- 0.06029 0.06723 0.07108 0.07855 0.08478 Eigenvalues --- 0.08898 0.09529 0.09682 0.10391 0.10688 Eigenvalues --- 0.11216 0.12185 0.12562 0.13069 0.14057 Eigenvalues --- 0.14563 0.14929 0.15557 0.16203 0.17558 Eigenvalues --- 0.20890 0.22106 0.27419 0.29818 0.30163 Eigenvalues --- 0.30524 0.30975 0.31223 0.32153 0.33324 Eigenvalues --- 0.34105 0.34450 0.37627 0.37783 0.39431 Eigenvalues --- 0.39778 0.39915 0.40222 0.40523 0.41022 Eigenvalues --- 0.41842 0.44008 0.46205 0.47305 0.66339 Eigenvalues --- 1.51699 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 D6 1 -0.44227 -0.35145 -0.29857 -0.22618 -0.19316 R9 D53 D10 D57 R15 1 -0.17679 0.17441 -0.15017 -0.14986 -0.14385 RFO step: Lambda0=1.998577276D-10 Lambda=-7.22587292D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162470 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02790 0.00000 0.00000 0.00000 0.00000 2.02790 R2 2.63707 0.00002 0.00000 0.00006 0.00006 2.63713 R3 2.59096 0.00003 0.00000 0.00009 0.00009 2.59105 R4 2.02932 0.00000 0.00000 0.00000 0.00000 2.02932 R5 2.58675 0.00003 0.00000 -0.00001 -0.00001 2.58675 R6 2.02748 -0.00002 0.00000 -0.00004 -0.00004 2.02744 R7 2.02640 0.00001 0.00000 0.00001 0.00001 2.02641 R8 4.05735 0.00000 0.00000 0.00007 0.00007 4.05742 R9 4.49846 -0.00005 0.00000 0.00076 0.00076 4.49922 R10 4.81751 0.00005 0.00000 0.00024 0.00024 4.81775 R11 4.52581 -0.00003 0.00000 -0.00047 -0.00047 4.52534 R12 2.02399 0.00001 0.00000 0.00007 0.00007 2.02406 R13 2.02963 0.00003 0.00000 0.00004 0.00004 2.02967 R14 4.30857 -0.00003 0.00000 -0.00021 -0.00021 4.30836 R15 4.62993 0.00000 0.00000 -0.00086 -0.00087 4.62906 R16 6.66007 -0.00002 0.00000 0.00495 0.00495 6.66502 R17 4.59609 0.00001 0.00000 0.00025 0.00025 4.59634 R18 5.17993 0.00000 0.00000 -0.00014 -0.00014 5.17979 R19 2.60102 -0.00026 0.00000 -0.00011 -0.00011 2.60091 R20 2.02875 0.00001 0.00000 0.00000 0.00000 2.02876 R21 2.67507 -0.00010 0.00000 0.00002 0.00002 2.67509 R22 2.01996 0.00002 0.00000 0.00002 0.00002 2.01998 R23 2.63334 -0.00002 0.00000 -0.00011 -0.00011 2.63323 R24 2.74383 -0.00010 0.00000 -0.00002 -0.00002 2.74382 R25 2.73382 -0.00003 0.00000 0.00014 0.00014 2.73396 R26 2.03965 0.00000 0.00000 0.00000 0.00000 2.03965 R27 2.04861 0.00000 0.00000 -0.00002 -0.00002 2.04859 R28 2.03992 0.00004 0.00000 0.00004 0.00004 2.03996 R29 2.04000 0.00000 0.00000 -0.00001 -0.00001 2.03998 R30 2.03199 0.00006 0.00000 0.00010 0.00010 2.03209 R31 2.04056 0.00002 0.00000 -0.00001 -0.00001 2.04056 A1 2.07060 0.00000 0.00000 0.00002 0.00002 2.07062 A2 2.08206 0.00001 0.00000 0.00002 0.00002 2.08208 A3 2.10167 -0.00001 0.00000 0.00000 0.00000 2.10166 A4 2.06269 0.00000 0.00000 0.00013 0.00013 2.06282 A5 2.12419 0.00002 0.00000 0.00003 0.00003 2.12422 A6 2.07292 -0.00002 0.00000 -0.00008 -0.00008 2.07284 A7 2.09216 0.00000 0.00000 -0.00010 -0.00010 2.09206 A8 2.09619 0.00004 0.00000 0.00008 0.00008 2.09626 A9 1.79687 -0.00003 0.00000 0.00027 0.00027 1.79714 A10 2.25275 -0.00002 0.00000 -0.00004 -0.00004 2.25271 A11 2.00872 -0.00003 0.00000 -0.00003 -0.00003 2.00869 A12 1.54717 0.00003 0.00000 0.00096 0.00096 1.54813 A13 1.25562 -0.00003 0.00000 -0.00094 -0.00094 1.25468 A14 2.11073 0.00002 0.00000 -0.00003 -0.00003 2.11070 A15 2.09674 0.00000 0.00000 0.00008 0.00008 2.09682 A16 1.76240 -0.00001 0.00000 -0.00019 -0.00020 1.76220 A17 2.20764 0.00000 0.00000 0.00002 0.00002 2.20766 A18 1.00930 -0.00003 0.00000 -0.00020 -0.00020 1.00910 A19 2.00528 -0.00003 0.00000 -0.00006 -0.00006 2.00521 A20 1.21432 0.00001 0.00000 0.00080 0.00080 1.21513 A21 2.19029 -0.00002 0.00000 -0.00168 -0.00168 2.18861 A22 1.59163 0.00000 0.00000 -0.00070 -0.00070 1.59093 A23 1.82474 0.00007 0.00000 0.00178 0.00178 1.82652 A24 0.85565 -0.00001 0.00000 -0.00103 -0.00103 0.85461 A25 1.28612 0.00000 0.00000 -0.00089 -0.00089 1.28523 A26 1.95920 0.00009 0.00000 0.00026 0.00026 1.95945 A27 1.68633 0.00004 0.00000 -0.00027 -0.00027 1.68606 A28 0.74718 -0.00001 0.00000 -0.00001 -0.00001 0.74717 A29 2.38249 0.00008 0.00000 0.00007 0.00007 2.38255 A30 1.39553 -0.00002 0.00000 0.00114 0.00114 1.39668 A31 1.39310 0.00011 0.00000 -0.00077 -0.00077 1.39233 A32 1.78550 0.00009 0.00000 0.00103 0.00103 1.78652 A33 1.24325 -0.00004 0.00000 -0.00039 -0.00039 1.24286 A34 2.12575 0.00007 0.00000 -0.00051 -0.00051 2.12524 A35 2.05646 0.00000 0.00000 -0.00024 -0.00024 2.05622 A36 2.07993 -0.00022 0.00000 -0.00012 -0.00012 2.07981 A37 2.00620 0.00019 0.00000 0.00019 0.00019 2.00639 A38 1.84143 0.00000 0.00000 -0.00025 -0.00025 1.84119 A39 1.81661 0.00004 0.00000 0.00023 0.00023 1.81684 A40 0.70444 0.00000 0.00000 0.00001 0.00001 0.70445 A41 1.64914 0.00002 0.00000 -0.00088 -0.00088 1.64826 A42 1.22967 0.00000 0.00000 0.00031 0.00031 1.22997 A43 2.24370 0.00004 0.00000 0.00047 0.00047 2.24417 A44 2.23167 0.00000 0.00000 -0.00020 -0.00020 2.23147 A45 1.33126 0.00000 0.00000 -0.00097 -0.00097 1.33029 A46 1.54662 0.00005 0.00000 0.00061 0.00061 1.54723 A47 2.07675 0.00004 0.00000 0.00021 0.00021 2.07695 A48 2.14452 -0.00008 0.00000 0.00019 0.00018 2.14470 A49 1.93333 0.00003 0.00000 -0.00022 -0.00022 1.93311 A50 1.97615 -0.00029 0.00000 -0.00028 -0.00028 1.97587 A51 2.11795 -0.00004 0.00000 -0.00002 -0.00002 2.11792 A52 1.85611 0.00002 0.00000 0.00007 0.00007 1.85618 A53 1.93090 0.00003 0.00000 0.00000 0.00000 1.93090 A54 1.92686 -0.00010 0.00000 -0.00015 -0.00015 1.92670 A55 1.91018 0.00001 0.00000 0.00004 0.00004 1.91022 A56 1.92670 0.00002 0.00000 -0.00004 -0.00004 1.92666 A57 1.91251 0.00002 0.00000 0.00008 0.00008 1.91259 A58 1.92200 -0.00001 0.00000 -0.00003 -0.00004 1.92196 A59 1.94057 0.00002 0.00000 -0.00013 -0.00013 1.94044 A60 1.84216 -0.00004 0.00000 -0.00004 -0.00004 1.84212 A61 1.92450 -0.00001 0.00000 0.00011 0.00011 1.92461 A62 1.90721 0.00002 0.00000 0.00003 0.00003 1.90725 A63 1.92565 0.00002 0.00000 0.00005 0.00005 1.92570 A64 1.24627 0.00001 0.00000 -0.00036 -0.00036 1.24592 D1 -0.05316 -0.00001 0.00000 -0.00027 -0.00027 -0.05343 D2 2.85483 -0.00001 0.00000 0.00009 0.00009 2.85492 D3 -2.93719 0.00002 0.00000 -0.00045 -0.00045 -2.93764 D4 -0.02920 0.00002 0.00000 -0.00009 -0.00009 -0.02929 D5 0.06970 -0.00002 0.00000 -0.00040 -0.00040 0.06930 D6 2.75628 -0.00001 0.00000 -0.00053 -0.00053 2.75575 D7 -1.82859 -0.00004 0.00000 -0.00069 -0.00069 -1.82928 D8 -1.94696 -0.00004 0.00000 -0.00183 -0.00183 -1.94878 D9 2.95206 -0.00005 0.00000 -0.00022 -0.00022 2.95183 D10 -0.64455 -0.00004 0.00000 -0.00035 -0.00035 -0.64491 D11 1.05377 -0.00007 0.00000 -0.00051 -0.00051 1.05325 D12 0.93540 -0.00007 0.00000 -0.00165 -0.00165 0.93375 D13 0.57644 0.00003 0.00000 -0.00012 -0.00012 0.57632 D14 -2.97959 0.00001 0.00000 -0.00018 -0.00018 -2.97977 D15 -1.00601 0.00001 0.00000 -0.00026 -0.00026 -1.00627 D16 -0.93157 0.00000 0.00000 -0.00120 -0.00120 -0.93277 D17 -1.43077 0.00008 0.00000 0.00201 0.00201 -1.42876 D18 -2.80007 0.00004 0.00000 0.00027 0.00027 -2.79980 D19 -0.07292 0.00001 0.00000 0.00022 0.00022 -0.07271 D20 1.90066 0.00002 0.00000 0.00014 0.00014 1.90079 D21 1.97510 0.00001 0.00000 -0.00081 -0.00081 1.97429 D22 1.47590 0.00009 0.00000 0.00241 0.00241 1.47830 D23 -0.84708 0.00001 0.00000 0.00199 0.00199 -0.84509 D24 1.33959 -0.00018 0.00000 0.00179 0.00179 1.34139 D25 0.92678 -0.00002 0.00000 0.00168 0.00168 0.92846 D26 -1.35204 0.00005 0.00000 0.00147 0.00147 -1.35056 D27 1.40705 -0.00011 0.00000 -0.00053 -0.00053 1.40652 D28 -0.87176 -0.00004 0.00000 -0.00074 -0.00074 -0.87250 D29 -2.34111 0.00005 0.00000 0.00353 0.00353 -2.33757 D30 2.06936 0.00003 0.00000 0.00295 0.00295 2.07232 D31 -0.30413 0.00001 0.00000 0.00261 0.00261 -0.30152 D32 1.36599 -0.00004 0.00000 0.00094 0.00094 1.36693 D33 1.21312 -0.00001 0.00000 0.00106 0.00106 1.21418 D34 -0.05578 0.00001 0.00000 -0.00202 -0.00202 -0.05781 D35 -0.47432 0.00000 0.00000 -0.00168 -0.00168 -0.47600 D36 -0.03991 0.00002 0.00000 -0.00284 -0.00284 -0.04275 D37 -1.69804 -0.00001 0.00000 -0.00151 -0.00151 -1.69955 D38 2.01563 0.00001 0.00000 -0.00180 -0.00180 2.01383 D39 -0.13727 0.00000 0.00000 -0.00319 -0.00319 -0.14046 D40 -0.55580 -0.00001 0.00000 -0.00285 -0.00285 -0.55865 D41 -0.12140 0.00001 0.00000 -0.00401 -0.00401 -0.12540 D42 -1.77952 -0.00002 0.00000 -0.00268 -0.00268 -1.78220 D43 1.93415 0.00000 0.00000 -0.00297 -0.00297 1.93118 D44 0.39616 0.00003 0.00000 -0.00155 -0.00155 0.39461 D45 -0.02238 0.00002 0.00000 -0.00121 -0.00121 -0.02358 D46 0.41203 0.00004 0.00000 -0.00237 -0.00237 0.40966 D47 -1.24610 0.00001 0.00000 -0.00104 -0.00104 -1.24714 D48 2.46757 0.00003 0.00000 -0.00133 -0.00133 2.46624 D49 1.70680 0.00002 0.00000 -0.00151 -0.00151 1.70529 D50 1.28826 0.00001 0.00000 -0.00117 -0.00117 1.28710 D51 1.72267 0.00004 0.00000 -0.00233 -0.00233 1.72034 D52 0.06454 0.00001 0.00000 -0.00100 -0.00100 0.06354 D53 -2.50497 0.00002 0.00000 -0.00129 -0.00129 -2.50626 D54 -2.00674 0.00003 0.00000 -0.00177 -0.00177 -2.00851 D55 -2.42527 0.00001 0.00000 -0.00143 -0.00143 -2.42670 D56 -1.99087 0.00004 0.00000 -0.00259 -0.00259 -1.99346 D57 2.63419 0.00001 0.00000 -0.00126 -0.00126 2.63293 D58 0.06468 0.00003 0.00000 -0.00155 -0.00155 0.06312 D59 2.87326 0.00000 0.00000 0.00063 0.00063 2.87390 D60 2.55965 -0.00004 0.00000 0.00115 0.00115 2.56080 D61 2.71287 0.00007 0.00000 -0.00026 -0.00026 2.71261 D62 -1.31389 0.00004 0.00000 0.00070 0.00070 -1.31320 D63 1.27153 -0.00001 0.00000 0.00031 0.00031 1.27184 D64 1.08496 0.00000 0.00000 0.00259 0.00259 1.08755 D65 1.25950 0.00000 0.00000 0.00186 0.00186 1.26136 D66 1.36973 0.00002 0.00000 0.00299 0.00299 1.37273 D67 -0.99827 0.00002 0.00000 0.00260 0.00260 -0.99567 D68 2.67441 0.00003 0.00000 0.00222 0.00222 2.67663 D69 3.10210 -0.00004 0.00000 -0.00193 -0.00193 3.10016 D70 -1.10833 0.00000 0.00000 -0.00184 -0.00184 -1.11017 D71 1.01173 -0.00002 0.00000 -0.00184 -0.00184 1.00989 D72 -1.48533 0.00001 0.00000 -0.00100 -0.00100 -1.48633 D73 0.65311 0.00000 0.00000 -0.00097 -0.00097 0.65214 D74 2.74132 0.00001 0.00000 -0.00100 -0.00100 2.74032 D75 -1.04586 -0.00001 0.00000 0.00108 0.00108 -1.04479 D76 1.09113 -0.00002 0.00000 0.00102 0.00102 1.09215 D77 -3.08365 0.00001 0.00000 0.00117 0.00117 -3.08248 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007800 0.001800 NO RMS Displacement 0.001625 0.001200 NO Predicted change in Energy=-3.611604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224419 1.452373 0.015031 2 1 0 -2.220770 1.478428 -0.382697 3 6 0 -0.416483 0.352491 -0.276428 4 1 0 -0.840926 -0.451503 -0.847954 5 6 0 -0.676258 2.600080 0.527160 6 1 0 -1.266187 3.494345 0.584901 7 1 0 0.133183 2.543268 1.228214 8 6 0 0.940058 0.388536 -0.096877 9 1 0 1.375508 0.962741 0.695523 10 1 0 1.554290 -0.411698 -0.465571 11 6 0 0.706403 3.198028 -1.002781 12 6 0 1.505693 2.157717 -1.418968 13 1 0 1.125899 3.908071 -0.315455 14 1 0 2.485616 2.058780 -1.003548 15 8 0 -0.256830 3.727502 -1.894832 16 8 0 1.463311 1.641837 -2.712706 17 6 0 0.321832 4.563072 -2.931740 18 1 0 -0.495555 4.869320 -3.566611 19 1 0 0.790551 5.439483 -2.498831 20 1 0 1.051281 4.006162 -3.500142 21 6 0 0.234272 1.130215 -3.279089 22 1 0 0.094495 0.098825 -2.992656 23 1 0 -0.610468 1.720143 -2.971291 24 1 0 0.362648 1.188626 -4.349655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073118 0.000000 3 C 1.395510 2.129431 0.000000 4 H 2.125218 2.417657 1.073871 0.000000 5 C 1.371127 2.114583 2.401019 3.351151 0.000000 6 H 2.120412 2.431336 3.366769 4.219435 1.072875 7 H 2.122486 3.044669 2.713961 3.772004 1.072333 8 C 2.414380 3.355650 1.368847 2.107530 2.809417 9 H 2.731744 3.789684 2.127986 3.048768 2.630393 10 H 3.380379 4.222620 2.122194 2.425873 3.877069 11 C 2.794876 3.451068 3.144128 3.967023 2.147094 12 C 3.163444 3.927062 2.873848 3.555377 2.957028 13 H 3.415211 4.136167 3.875902 4.812259 2.380884 14 H 3.894816 4.782502 3.444169 4.170325 3.554366 15 O 3.124104 3.346931 3.746388 4.347552 2.704265 16 O 3.834102 4.362121 3.336389 3.628895 3.999090 17 C 4.555305 4.741041 5.032374 5.553389 4.100429 18 H 5.003492 4.961030 5.588676 5.985109 4.684129 19 H 5.126076 5.407035 5.680977 6.331732 4.401177 20 H 4.904803 5.178244 5.088809 5.521351 4.602241 21 C 3.617015 3.812817 3.169277 3.093267 4.180563 22 H 3.552155 3.751752 2.775490 2.403668 4.386279 23 H 3.060516 3.058156 3.028265 3.045935 3.608016 24 H 4.651755 4.742867 4.230525 4.049755 5.182167 6 7 8 9 10 6 H 0.000000 7 H 1.810148 0.000000 8 C 3.870192 2.655143 0.000000 9 H 3.660575 2.079711 1.071087 0.000000 10 H 4.931101 3.690566 1.074053 1.808089 0.000000 11 C 2.549441 2.394709 2.961166 2.885905 3.746682 12 C 3.672245 3.006661 2.279883 2.432281 2.741025 13 H 2.589186 2.287156 3.531209 3.123996 4.343553 14 H 4.319726 3.278632 2.449595 2.306617 2.694447 15 O 2.687422 3.362728 3.976667 4.125333 4.738768 16 O 4.664350 4.255898 2.947391 3.476335 3.045471 17 C 4.003841 4.628219 5.083837 5.218204 5.687642 18 H 4.440662 5.366207 5.846149 6.076843 6.458131 19 H 4.186064 4.765612 5.594980 5.530578 6.241295 20 H 4.724424 5.033916 4.968078 5.193375 5.383226 21 C 4.771888 4.724693 3.342857 4.138600 3.469269 22 H 5.116632 4.877760 3.030585 3.998752 2.962734 23 H 4.027935 4.343546 3.526976 4.238312 3.938217 24 H 5.685005 5.744591 4.365737 5.150799 4.366595 11 12 13 14 15 11 C 0.000000 12 C 1.376344 0.000000 13 H 1.073571 2.103741 0.000000 14 H 2.112696 1.068930 2.396284 0.000000 15 O 1.415598 2.407730 2.106889 3.331671 0.000000 16 O 2.432794 1.393444 3.316094 2.034741 2.824501 17 C 2.394185 3.078269 2.814338 3.830322 1.451966 18 H 3.288031 3.996268 3.758075 4.832785 2.038524 19 H 2.696177 3.528105 2.687901 4.066727 2.095877 20 H 2.647420 2.820377 3.187071 3.476003 2.089455 21 C 3.111324 2.476353 4.158680 3.332997 2.983832 22 H 3.733510 2.950764 4.768811 3.676335 3.807354 23 H 2.791653 2.660698 3.854279 3.684077 2.305063 24 H 3.918856 3.291598 4.924704 4.057166 3.585499 16 17 18 19 20 16 O 0.000000 17 C 3.143973 0.000000 18 H 3.870783 1.079338 0.000000 19 H 3.862702 1.084068 1.766157 0.000000 20 H 2.525838 1.079502 1.772614 1.767771 0.000000 21 C 1.446749 3.451497 3.820501 4.414527 2.997906 22 H 2.081566 4.470447 4.840992 5.408418 4.054659 23 H 2.091305 2.992155 3.207012 4.002445 2.875234 24 H 2.023972 3.660470 3.859687 4.656011 3.022317 21 22 23 24 21 C 0.000000 22 H 1.079512 0.000000 23 H 1.075333 1.768078 0.000000 24 H 1.079816 1.760970 1.768997 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.698448 1.003367 0.910414 2 1 0 1.564082 1.197561 1.957226 3 6 0 2.159642 -0.253658 0.517173 4 1 0 2.410701 -0.964103 1.282311 5 6 0 1.141958 1.856876 -0.007100 6 1 0 0.634316 2.741629 0.325422 7 1 0 1.534301 1.905242 -1.003908 8 6 0 2.044656 -0.690321 -0.775051 9 1 0 2.106703 -0.004612 -1.595526 10 1 0 2.269274 -1.711358 -1.021267 11 6 0 -0.544333 0.746416 -0.737385 12 6 0 -0.209411 -0.542840 -1.083752 13 1 0 -0.648518 1.466242 -1.527037 14 1 0 -0.008335 -0.768386 -2.109085 15 8 0 -1.380694 0.964392 0.383734 16 8 0 -0.716325 -1.659783 -0.422571 17 6 0 -2.775153 0.651947 0.126700 18 1 0 -3.299379 0.815025 1.055982 19 1 0 -3.179393 1.308102 -0.635700 20 1 0 -2.878575 -0.375420 -0.188176 21 6 0 -0.545153 -1.832186 1.003635 22 1 0 0.409024 -2.292900 1.210117 23 1 0 -0.625040 -0.892813 1.520875 24 1 0 -1.336931 -2.498675 1.311664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7348889 1.1734114 0.9068534 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4765742388 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083924048 A.U. after 10 cycles Convg = 0.4067D-08 -V/T = 2.0025 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 -0.000003972 -0.000010997 0.000022475 2 1 -0.000016442 -0.000007697 0.000035865 3 6 0.000002294 0.000007638 -0.000134992 4 1 -0.000008136 -0.000036833 0.000052658 5 6 0.000024022 0.000022174 -0.000048151 6 1 -0.000010614 0.000030056 0.000027693 7 1 0.000016059 0.000047400 0.000012083 8 6 -0.000029674 0.000082485 -0.000052695 9 1 -0.000004335 -0.000036415 0.000025292 10 1 0.000005116 -0.000013042 0.000005828 11 6 -0.000028321 -0.000012691 -0.000024546 12 6 0.000020248 0.000069487 0.000034813 13 1 0.000035599 -0.000076749 0.000038142 14 1 0.000007824 0.000009995 0.000012071 15 8 -0.000019435 -0.000168552 -0.000133222 16 8 -0.000014940 0.000061450 -0.000034460 17 6 0.000008095 0.000013530 0.000081047 18 1 0.000001543 -0.000005657 -0.000003901 19 1 0.000001314 0.000000047 -0.000004155 20 1 0.000012930 -0.000047930 0.000007150 21 6 -0.000007289 0.000018447 0.000005512 22 1 0.000004107 0.000006202 0.000025966 23 1 -0.000025999 0.000045618 0.000071221 24 1 0.000030007 0.000002035 -0.000021692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168552 RMS 0.000043085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000201990 RMS 0.000038161 Search for a saddle point. Step number 110 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04693 0.00140 0.00257 0.00397 0.00508 Eigenvalues --- 0.00599 0.01015 0.01266 0.01568 0.01745 Eigenvalues --- 0.01777 0.01887 0.02177 0.02300 0.02508 Eigenvalues --- 0.02942 0.03350 0.03675 0.04398 0.04975 Eigenvalues --- 0.06020 0.06719 0.07108 0.07855 0.08481 Eigenvalues --- 0.08894 0.09529 0.09680 0.10393 0.10687 Eigenvalues --- 0.11217 0.12183 0.12564 0.13067 0.14059 Eigenvalues --- 0.14562 0.14927 0.15559 0.16205 0.17561 Eigenvalues --- 0.20886 0.22105 0.27408 0.29827 0.30163 Eigenvalues --- 0.30534 0.30983 0.31238 0.32158 0.33319 Eigenvalues --- 0.34075 0.34448 0.37624 0.37782 0.39431 Eigenvalues --- 0.39778 0.39914 0.40221 0.40522 0.41021 Eigenvalues --- 0.41837 0.44010 0.46204 0.47266 0.66290 Eigenvalues --- 1.50171 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 D6 1 -0.44096 -0.35284 -0.29631 -0.22534 -0.19238 D53 R9 D57 D10 R15 1 0.17517 -0.17348 -0.15073 -0.14986 -0.14478 RFO step: Lambda0=1.434240227D-09 Lambda=-2.59797342D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050200 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02790 0.00000 0.00000 0.00001 0.00001 2.02790 R2 2.63713 0.00000 0.00000 0.00001 0.00001 2.63714 R3 2.59105 0.00000 0.00000 -0.00002 -0.00002 2.59103 R4 2.02932 0.00000 0.00000 0.00000 0.00000 2.02932 R5 2.58675 0.00002 0.00000 0.00000 0.00000 2.58675 R6 2.02744 0.00001 0.00000 0.00006 0.00006 2.02750 R7 2.02641 0.00000 0.00000 0.00001 0.00001 2.02642 R8 4.05742 0.00000 0.00000 0.00007 0.00007 4.05749 R9 4.49922 -0.00004 0.00000 0.00015 0.00015 4.49937 R10 4.81775 0.00004 0.00000 0.00026 0.00026 4.81801 R11 4.52534 -0.00002 0.00000 -0.00018 -0.00018 4.52516 R12 2.02406 0.00000 0.00000 -0.00003 -0.00003 2.02403 R13 2.02967 0.00002 0.00000 -0.00001 -0.00001 2.02966 R14 4.30836 -0.00002 0.00000 0.00001 0.00001 4.30836 R15 4.62906 0.00000 0.00000 -0.00012 -0.00012 4.62894 R16 6.66502 -0.00002 0.00000 0.00159 0.00159 6.66661 R17 4.59634 0.00001 0.00000 0.00020 0.00020 4.59655 R18 5.17979 0.00000 0.00000 0.00014 0.00014 5.17992 R19 2.60091 -0.00018 0.00000 -0.00001 -0.00001 2.60091 R20 2.02876 0.00000 0.00000 -0.00002 -0.00002 2.02874 R21 2.67509 -0.00005 0.00000 0.00006 0.00006 2.67516 R22 2.01998 0.00001 0.00000 -0.00001 -0.00001 2.01997 R23 2.63323 -0.00003 0.00000 -0.00006 -0.00006 2.63317 R24 2.74382 -0.00007 0.00000 0.00000 0.00000 2.74381 R25 2.73396 -0.00003 0.00000 0.00004 0.00004 2.73400 R26 2.03965 0.00000 0.00000 0.00000 0.00000 2.03966 R27 2.04859 0.00000 0.00000 -0.00001 -0.00001 2.04859 R28 2.03996 0.00003 0.00000 0.00001 0.00001 2.03997 R29 2.03998 0.00000 0.00000 -0.00001 -0.00001 2.03998 R30 2.03209 0.00002 0.00000 -0.00005 -0.00005 2.03204 R31 2.04056 0.00003 0.00000 0.00002 0.00002 2.04057 A1 2.07062 0.00000 0.00000 0.00001 0.00001 2.07063 A2 2.08208 0.00000 0.00000 -0.00005 -0.00005 2.08203 A3 2.10166 0.00000 0.00000 0.00006 0.00006 2.10172 A4 2.06282 0.00000 0.00000 0.00004 0.00004 2.06286 A5 2.12422 0.00000 0.00000 -0.00007 -0.00007 2.12415 A6 2.07284 0.00000 0.00000 0.00009 0.00009 2.07293 A7 2.09206 0.00000 0.00000 0.00002 0.00002 2.09208 A8 2.09626 0.00002 0.00000 0.00005 0.00005 2.09631 A9 1.79714 -0.00002 0.00000 0.00003 0.00003 1.79717 A10 2.25271 -0.00001 0.00000 -0.00003 -0.00003 2.25268 A11 2.00869 -0.00002 0.00000 -0.00007 -0.00007 2.00862 A12 1.54813 0.00002 0.00000 0.00020 0.00020 1.54833 A13 1.25468 -0.00002 0.00000 -0.00024 -0.00024 1.25444 A14 2.11070 0.00002 0.00000 -0.00001 -0.00001 2.11069 A15 2.09682 0.00000 0.00000 -0.00004 -0.00004 2.09678 A16 1.76220 0.00000 0.00000 -0.00002 -0.00002 1.76218 A17 2.20766 0.00000 0.00000 0.00000 0.00000 2.20766 A18 1.00910 -0.00002 0.00000 0.00002 0.00002 1.00912 A19 2.00521 -0.00002 0.00000 -0.00002 -0.00002 2.00520 A20 1.21513 0.00001 0.00000 0.00018 0.00018 1.21531 A21 2.18861 -0.00002 0.00000 -0.00037 -0.00037 2.18824 A22 1.59093 0.00000 0.00000 -0.00002 -0.00002 1.59092 A23 1.82652 0.00005 0.00000 0.00045 0.00045 1.82697 A24 0.85461 -0.00001 0.00000 -0.00029 -0.00029 0.85432 A25 1.28523 0.00000 0.00000 -0.00025 -0.00025 1.28497 A26 1.95945 0.00006 0.00000 0.00009 0.00009 1.95954 A27 1.68606 0.00004 0.00000 0.00007 0.00007 1.68613 A28 0.74717 -0.00001 0.00000 -0.00002 -0.00002 0.74716 A29 2.38255 0.00005 0.00000 0.00005 0.00005 2.38260 A30 1.39668 -0.00002 0.00000 0.00015 0.00015 1.39683 A31 1.39233 0.00008 0.00000 0.00003 0.00003 1.39237 A32 1.78652 0.00006 0.00000 0.00020 0.00020 1.78673 A33 1.24286 -0.00003 0.00000 -0.00008 -0.00008 1.24278 A34 2.12524 0.00006 0.00000 0.00005 0.00005 2.12529 A35 2.05622 0.00000 0.00000 -0.00005 -0.00005 2.05617 A36 2.07981 -0.00016 0.00000 -0.00016 -0.00016 2.07965 A37 2.00639 0.00014 0.00000 0.00011 0.00011 2.00650 A38 1.84119 0.00000 0.00000 -0.00011 -0.00011 1.84108 A39 1.81684 0.00003 0.00000 0.00009 0.00009 1.81692 A40 0.70445 0.00000 0.00000 -0.00003 -0.00003 0.70441 A41 1.64826 0.00001 0.00000 -0.00020 -0.00020 1.64806 A42 1.22997 0.00000 0.00000 0.00004 0.00004 1.23001 A43 2.24417 0.00004 0.00000 0.00012 0.00012 2.24428 A44 2.23147 0.00000 0.00000 -0.00012 -0.00012 2.23135 A45 1.33029 0.00000 0.00000 -0.00013 -0.00013 1.33016 A46 1.54723 0.00004 0.00000 0.00018 0.00018 1.54741 A47 2.07695 0.00002 0.00000 -0.00003 -0.00003 2.07692 A48 2.14470 -0.00007 0.00000 -0.00002 -0.00002 2.14468 A49 1.93311 0.00003 0.00000 0.00010 0.00010 1.93322 A50 1.97587 -0.00020 0.00000 -0.00012 -0.00012 1.97575 A51 2.11792 -0.00003 0.00000 -0.00001 -0.00001 2.11791 A52 1.85618 0.00001 0.00000 0.00001 0.00001 1.85620 A53 1.93090 0.00002 0.00000 0.00000 0.00000 1.93090 A54 1.92670 -0.00007 0.00000 -0.00004 -0.00004 1.92667 A55 1.91022 0.00001 0.00000 0.00001 0.00001 1.91023 A56 1.92666 0.00001 0.00000 -0.00005 -0.00005 1.92661 A57 1.91259 0.00002 0.00000 0.00006 0.00006 1.91265 A58 1.92196 -0.00002 0.00000 -0.00008 -0.00008 1.92188 A59 1.94044 0.00002 0.00000 0.00002 0.00002 1.94046 A60 1.84212 -0.00003 0.00000 -0.00005 -0.00005 1.84207 A61 1.92461 -0.00001 0.00000 0.00001 0.00001 1.92462 A62 1.90725 0.00001 0.00000 0.00002 0.00002 1.90726 A63 1.92570 0.00002 0.00000 0.00008 0.00008 1.92578 A64 1.24592 0.00001 0.00000 -0.00021 -0.00021 1.24571 D1 -0.05343 -0.00001 0.00000 -0.00013 -0.00013 -0.05357 D2 2.85492 -0.00001 0.00000 0.00021 0.00021 2.85513 D3 -2.93764 0.00001 0.00000 -0.00021 -0.00021 -2.93785 D4 -0.02929 0.00002 0.00000 0.00014 0.00014 -0.02915 D5 0.06930 -0.00001 0.00000 -0.00011 -0.00011 0.06919 D6 2.75575 -0.00001 0.00000 -0.00013 -0.00013 2.75562 D7 -1.82928 -0.00003 0.00000 -0.00026 -0.00026 -1.82954 D8 -1.94878 -0.00003 0.00000 -0.00044 -0.00044 -1.94922 D9 2.95183 -0.00004 0.00000 -0.00003 -0.00003 2.95180 D10 -0.64491 -0.00004 0.00000 -0.00005 -0.00005 -0.64495 D11 1.05325 -0.00005 0.00000 -0.00018 -0.00018 1.05307 D12 0.93375 -0.00006 0.00000 -0.00036 -0.00036 0.93339 D13 0.57632 0.00003 0.00000 -0.00008 -0.00008 0.57625 D14 -2.97977 0.00000 0.00000 -0.00026 -0.00026 -2.98002 D15 -1.00627 0.00001 0.00000 -0.00019 -0.00019 -1.00646 D16 -0.93277 0.00000 0.00000 -0.00032 -0.00032 -0.93309 D17 -1.42876 0.00006 0.00000 0.00037 0.00037 -1.42839 D18 -2.79980 0.00003 0.00000 0.00026 0.00026 -2.79954 D19 -0.07271 0.00001 0.00000 0.00008 0.00008 -0.07262 D20 1.90079 0.00001 0.00000 0.00015 0.00015 1.90094 D21 1.97429 0.00001 0.00000 0.00002 0.00002 1.97431 D22 1.47830 0.00006 0.00000 0.00071 0.00071 1.47901 D23 -0.84509 0.00001 0.00000 0.00032 0.00032 -0.84478 D24 1.34139 -0.00013 0.00000 0.00021 0.00021 1.34159 D25 0.92846 -0.00002 0.00000 0.00031 0.00031 0.92876 D26 -1.35056 0.00004 0.00000 0.00034 0.00034 -1.35022 D27 1.40652 -0.00008 0.00000 -0.00020 -0.00020 1.40632 D28 -0.87250 -0.00002 0.00000 -0.00016 -0.00016 -0.87266 D29 -2.33757 0.00004 0.00000 0.00089 0.00089 -2.33668 D30 2.07232 0.00002 0.00000 0.00073 0.00073 2.07304 D31 -0.30152 0.00001 0.00000 0.00059 0.00059 -0.30093 D32 1.36693 -0.00003 0.00000 0.00027 0.00027 1.36720 D33 1.21418 -0.00001 0.00000 0.00037 0.00037 1.21454 D34 -0.05781 0.00001 0.00000 -0.00029 -0.00029 -0.05810 D35 -0.47600 0.00000 0.00000 -0.00021 -0.00021 -0.47620 D36 -0.04275 0.00002 0.00000 -0.00043 -0.00043 -0.04319 D37 -1.69955 0.00000 0.00000 -0.00014 -0.00014 -1.69969 D38 2.01383 0.00001 0.00000 -0.00028 -0.00028 2.01355 D39 -0.14046 0.00000 0.00000 -0.00044 -0.00044 -0.14090 D40 -0.55865 0.00000 0.00000 -0.00036 -0.00036 -0.55900 D41 -0.12540 0.00001 0.00000 -0.00058 -0.00058 -0.12599 D42 -1.78220 -0.00001 0.00000 -0.00029 -0.00029 -1.78249 D43 1.93118 0.00000 0.00000 -0.00043 -0.00043 1.93075 D44 0.39461 0.00002 0.00000 -0.00020 -0.00020 0.39441 D45 -0.02358 0.00002 0.00000 -0.00011 -0.00011 -0.02370 D46 0.40966 0.00003 0.00000 -0.00034 -0.00034 0.40932 D47 -1.24714 0.00001 0.00000 -0.00005 -0.00005 -1.24719 D48 2.46624 0.00002 0.00000 -0.00019 -0.00019 2.46605 D49 1.70529 0.00002 0.00000 -0.00020 -0.00020 1.70509 D50 1.28710 0.00001 0.00000 -0.00012 -0.00012 1.28698 D51 1.72034 0.00003 0.00000 -0.00034 -0.00034 1.72000 D52 0.06354 0.00000 0.00000 -0.00005 -0.00005 0.06349 D53 -2.50626 0.00002 0.00000 -0.00019 -0.00019 -2.50646 D54 -2.00851 0.00002 0.00000 -0.00034 -0.00034 -2.00885 D55 -2.42670 0.00001 0.00000 -0.00026 -0.00026 -2.42696 D56 -1.99346 0.00003 0.00000 -0.00048 -0.00048 -1.99394 D57 2.63293 0.00001 0.00000 -0.00019 -0.00019 2.63274 D58 0.06312 0.00002 0.00000 -0.00033 -0.00033 0.06279 D59 2.87390 0.00000 0.00000 0.00014 0.00014 2.87403 D60 2.56080 -0.00003 0.00000 0.00019 0.00019 2.56100 D61 2.71261 0.00005 0.00000 0.00001 0.00001 2.71262 D62 -1.31320 0.00003 0.00000 0.00022 0.00022 -1.31298 D63 1.27184 -0.00001 0.00000 0.00004 0.00004 1.27188 D64 1.08755 0.00000 0.00000 0.00065 0.00065 1.08820 D65 1.26136 -0.00001 0.00000 0.00048 0.00048 1.26183 D66 1.37273 0.00001 0.00000 0.00072 0.00072 1.37345 D67 -0.99567 0.00002 0.00000 0.00073 0.00073 -0.99494 D68 2.67663 0.00003 0.00000 0.00064 0.00064 2.67727 D69 3.10016 -0.00002 0.00000 -0.00124 -0.00124 3.09892 D70 -1.11017 0.00001 0.00000 -0.00122 -0.00122 -1.11139 D71 1.00989 0.00000 0.00000 -0.00118 -0.00118 1.00872 D72 -1.48633 0.00001 0.00000 -0.00005 -0.00005 -1.48638 D73 0.65214 0.00000 0.00000 -0.00008 -0.00008 0.65206 D74 2.74032 0.00002 0.00000 -0.00001 -0.00001 2.74032 D75 -1.04479 -0.00001 0.00000 0.00021 0.00021 -1.04457 D76 1.09215 -0.00002 0.00000 0.00013 0.00013 1.09229 D77 -3.08248 0.00001 0.00000 0.00021 0.00021 -3.08226 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002303 0.001800 NO RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-1.291778D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224324 1.452059 0.015098 2 1 0 -2.220733 1.477895 -0.382506 3 6 0 -0.416216 0.352295 -0.276342 4 1 0 -0.840577 -0.451915 -0.847621 5 6 0 -0.676400 2.599917 0.527116 6 1 0 -1.266518 3.494097 0.584802 7 1 0 0.133061 2.543386 1.228173 8 6 0 0.940308 0.388619 -0.096698 9 1 0 1.375572 0.962958 0.695687 10 1 0 1.554672 -0.411616 -0.465161 11 6 0 0.706370 3.197923 -1.002760 12 6 0 1.505669 2.157675 -1.419079 13 1 0 1.125921 3.907890 -0.315402 14 1 0 2.485624 2.058789 -1.003740 15 8 0 -0.256773 3.727419 -1.894950 16 8 0 1.463055 1.641787 -2.712772 17 6 0 0.322198 4.562813 -2.931824 18 1 0 -0.494843 4.868112 -3.567603 19 1 0 0.789914 5.439798 -2.499000 20 1 0 1.052499 4.006051 -3.499286 21 6 0 0.233718 1.130874 -3.279205 22 1 0 0.093407 0.099569 -2.992741 23 1 0 -0.610685 1.721249 -2.971421 24 1 0 0.362224 1.189195 -4.349768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073121 0.000000 3 C 1.395513 2.129443 0.000000 4 H 2.125245 2.417712 1.073870 0.000000 5 C 1.371117 2.114548 2.401051 3.351200 0.000000 6 H 2.120439 2.431313 3.366824 4.219511 1.072905 7 H 2.122508 3.044652 2.714066 3.772098 1.072336 8 C 2.414339 3.355650 1.368849 2.107589 2.809400 9 H 2.731644 3.789601 2.127970 3.048768 2.630331 10 H 3.380348 4.222649 2.122172 2.425926 3.877064 11 C 2.794934 3.451253 3.144119 3.967170 2.147134 12 C 3.163482 3.927169 2.873828 3.555474 2.957140 13 H 3.415258 4.136360 3.875818 4.812304 2.380964 14 H 3.894851 4.782590 3.444112 4.170326 3.554537 15 O 3.124372 3.347384 3.746568 4.347937 2.704394 16 O 3.833964 4.362029 3.336261 3.628925 3.999019 17 C 4.555532 4.741544 5.032425 5.553688 4.100540 18 H 5.003729 4.961563 5.588487 5.985025 4.684484 19 H 5.126393 5.407422 5.681341 6.332285 4.401406 20 H 4.904864 5.178797 5.088656 5.521642 4.601979 21 C 3.616833 3.812560 3.169509 3.093854 4.180249 22 H 3.551442 3.750780 2.775321 2.403747 4.385628 23 H 3.060770 3.058423 3.029076 3.047297 3.607788 24 H 4.651698 4.742803 4.230741 4.050310 5.181976 6 7 8 9 10 6 H 0.000000 7 H 1.810138 0.000000 8 C 3.870209 2.655175 0.000000 9 H 3.660547 2.079694 1.071072 0.000000 10 H 4.931139 3.690582 1.074050 1.808065 0.000000 11 C 2.549580 2.394612 2.961058 2.885762 3.746651 12 C 3.672409 3.006788 2.279887 2.432387 2.741097 13 H 2.589470 2.286978 3.530942 3.123660 4.343315 14 H 4.319971 3.278845 2.449530 2.306754 2.694372 15 O 2.687600 3.362708 3.976719 4.125311 4.738906 16 O 4.664291 4.255915 2.947463 3.476500 3.045753 17 C 4.004102 4.628114 5.083690 5.217987 5.687562 18 H 4.441381 5.366384 5.845742 6.076538 6.457645 19 H 4.186227 4.765761 5.595362 5.530923 6.241826 20 H 4.724374 5.033252 4.967495 5.192551 5.382738 21 C 4.771381 4.724593 3.343436 4.139057 3.470308 22 H 5.115763 4.877492 3.031147 3.999236 2.963994 23 H 4.027384 4.343462 3.527820 4.238856 3.939444 24 H 5.684660 5.744544 4.366201 5.151182 4.367459 11 12 13 14 15 11 C 0.000000 12 C 1.376342 0.000000 13 H 1.073562 2.103702 0.000000 14 H 2.112669 1.068923 2.396200 0.000000 15 O 1.415632 2.407644 2.106984 3.331565 0.000000 16 O 2.432750 1.393412 3.316061 2.034780 2.824270 17 C 2.394119 3.077936 2.814349 3.829890 1.451964 18 H 3.287988 3.995581 3.758418 4.832067 2.038535 19 H 2.696612 3.528578 2.688446 4.067242 2.095870 20 H 2.646794 2.819418 3.186242 3.474683 2.089431 21 C 3.110996 2.476338 4.158361 3.333144 2.983083 22 H 3.733034 2.950711 4.768389 3.676597 3.806450 23 H 2.791205 2.660674 3.853781 3.684132 2.304074 24 H 3.918659 3.291559 4.924494 4.057207 3.584950 16 17 18 19 20 16 O 0.000000 17 C 3.143554 0.000000 18 H 3.869531 1.079341 0.000000 19 H 3.863121 1.084065 1.766164 0.000000 20 H 2.525253 1.079508 1.772592 1.767810 0.000000 21 C 1.446771 3.450610 3.818497 4.414170 2.997579 22 H 2.081527 4.469519 4.838957 5.408044 4.054263 23 H 2.091318 2.991041 3.204934 4.001557 2.874916 24 H 2.023963 3.659708 3.857560 4.655736 3.022330 21 22 23 24 21 C 0.000000 22 H 1.079509 0.000000 23 H 1.075309 1.768063 0.000000 24 H 1.079825 1.760986 1.769032 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.698850 1.002796 0.910478 2 1 0 1.564723 1.196916 1.957338 3 6 0 2.159709 -0.254284 0.517012 4 1 0 2.410897 -0.964850 1.281994 5 6 0 1.142431 1.856598 -0.006791 6 1 0 0.635007 2.741427 0.325960 7 1 0 1.534631 1.905118 -1.003650 8 6 0 2.044564 -0.690607 -0.775316 9 1 0 2.106713 -0.004709 -1.595607 10 1 0 2.269123 -1.711592 -1.021784 11 6 0 -0.544064 0.746552 -0.737348 12 6 0 -0.209525 -0.542796 -1.083732 13 1 0 -0.647998 1.466384 -1.527016 14 1 0 -0.008542 -0.768361 -2.109072 15 8 0 -1.380558 0.964532 0.383712 16 8 0 -0.716625 -1.659551 -0.422440 17 6 0 -2.774969 0.652157 0.126340 18 1 0 -3.299202 0.813958 1.055844 19 1 0 -3.179349 1.309189 -0.635225 20 1 0 -2.878183 -0.374859 -0.189765 21 6 0 -0.546051 -1.831489 1.003915 22 1 0 0.408067 -2.292107 1.210868 23 1 0 -0.626153 -0.891976 1.520818 24 1 0 -1.337935 -2.497946 1.311772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7351898 1.1733086 0.9069037 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4841748952 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083924247 A.U. after 8 cycles Convg = 0.8259D-08 -V/T = 2.0025 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 -0.000024565 -0.000018669 0.000008329 2 1 -0.000014077 -0.000009319 0.000030764 3 6 0.000002333 0.000016811 -0.000096479 4 1 -0.000000970 -0.000031341 0.000041823 5 6 0.000032704 0.000050359 -0.000040620 6 1 -0.000001136 0.000010664 0.000022844 7 1 0.000013097 0.000041107 0.000011052 8 6 -0.000040725 0.000055684 -0.000068117 9 1 0.000001051 -0.000023206 0.000028592 10 1 0.000010135 -0.000011191 -0.000000846 11 6 -0.000037413 -0.000010503 -0.000042163 12 6 0.000005524 0.000067314 0.000055510 13 1 0.000027489 -0.000063901 0.000037105 14 1 0.000014860 -0.000000771 0.000003204 15 8 -0.000005670 -0.000155328 -0.000104480 16 8 -0.000007069 0.000062551 -0.000031425 17 6 0.000003405 0.000017174 0.000067442 18 1 0.000000776 -0.000000662 -0.000000676 19 1 0.000004512 -0.000002155 -0.000003639 20 1 0.000008496 -0.000040921 0.000005192 21 6 0.000014014 -0.000007657 -0.000000254 22 1 0.000001263 0.000003284 0.000020614 23 1 -0.000031239 0.000049191 0.000071473 24 1 0.000023204 0.000001486 -0.000015243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155328 RMS 0.000038637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162362 RMS 0.000031484 Search for a saddle point. Step number 111 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04697 0.00194 0.00277 0.00416 0.00507 Eigenvalues --- 0.00663 0.01032 0.01263 0.01563 0.01738 Eigenvalues --- 0.01813 0.01896 0.02184 0.02303 0.02503 Eigenvalues --- 0.02912 0.03341 0.03676 0.04388 0.04967 Eigenvalues --- 0.06002 0.06720 0.07113 0.07856 0.08492 Eigenvalues --- 0.08899 0.09527 0.09676 0.10389 0.10687 Eigenvalues --- 0.11217 0.12180 0.12564 0.13065 0.14061 Eigenvalues --- 0.14562 0.14923 0.15557 0.16208 0.17569 Eigenvalues --- 0.20884 0.22104 0.27393 0.29825 0.30166 Eigenvalues --- 0.30543 0.30992 0.31248 0.32147 0.33312 Eigenvalues --- 0.34033 0.34436 0.37619 0.37780 0.39431 Eigenvalues --- 0.39778 0.39914 0.40219 0.40522 0.41016 Eigenvalues --- 0.41833 0.44009 0.46206 0.47186 0.66244 Eigenvalues --- 1.47238 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 D6 1 -0.43940 -0.35425 -0.29226 -0.22346 -0.19302 D53 R9 D57 D10 R15 1 0.17413 -0.16947 -0.15311 -0.15008 -0.14680 RFO step: Lambda0=2.193026365D-09 Lambda=-3.22862589D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082482 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02790 0.00000 0.00000 0.00000 0.00000 2.02791 R2 2.63714 0.00000 0.00000 0.00006 0.00006 2.63719 R3 2.59103 0.00002 0.00000 0.00005 0.00005 2.59108 R4 2.02932 0.00000 0.00000 0.00000 0.00000 2.02932 R5 2.58675 0.00002 0.00000 -0.00003 -0.00003 2.58672 R6 2.02750 -0.00001 0.00000 -0.00002 -0.00002 2.02748 R7 2.02642 0.00000 0.00000 0.00001 0.00001 2.02643 R8 4.05749 0.00000 0.00000 0.00039 0.00039 4.05789 R9 4.49937 -0.00004 0.00000 0.00020 0.00020 4.49957 R10 4.81801 0.00003 0.00000 0.00085 0.00085 4.81886 R11 4.52516 -0.00002 0.00000 -0.00040 -0.00040 4.52476 R12 2.02403 0.00001 0.00000 0.00005 0.00005 2.02409 R13 2.02966 0.00002 0.00000 0.00003 0.00003 2.02969 R14 4.30836 -0.00002 0.00000 -0.00013 -0.00013 4.30824 R15 4.62894 0.00000 0.00000 -0.00047 -0.00047 4.62848 R16 6.66661 -0.00003 0.00000 0.00208 0.00208 6.66869 R17 4.59655 0.00001 0.00000 0.00018 0.00018 4.59673 R18 5.17992 0.00000 0.00000 -0.00025 -0.00025 5.17968 R19 2.60091 -0.00015 0.00000 -0.00012 -0.00012 2.60078 R20 2.02874 0.00000 0.00000 -0.00001 -0.00001 2.02873 R21 2.67516 -0.00005 0.00000 -0.00004 -0.00004 2.67512 R22 2.01997 0.00001 0.00000 0.00001 0.00001 2.01998 R23 2.63317 -0.00002 0.00000 -0.00005 -0.00005 2.63312 R24 2.74381 -0.00006 0.00000 0.00000 0.00000 2.74382 R25 2.73400 -0.00003 0.00000 0.00008 0.00008 2.73408 R26 2.03966 0.00000 0.00000 0.00000 0.00000 2.03966 R27 2.04859 0.00000 0.00000 -0.00001 -0.00001 2.04857 R28 2.03997 0.00002 0.00000 0.00002 0.00002 2.04000 R29 2.03998 0.00000 0.00000 -0.00001 -0.00001 2.03996 R30 2.03204 0.00004 0.00000 0.00008 0.00008 2.03212 R31 2.04057 0.00002 0.00000 0.00001 0.00001 2.04058 A1 2.07063 0.00000 0.00000 -0.00001 -0.00001 2.07062 A2 2.08203 0.00000 0.00000 0.00000 0.00000 2.08204 A3 2.10172 -0.00001 0.00000 0.00005 0.00005 2.10177 A4 2.06286 0.00000 0.00000 0.00010 0.00010 2.06295 A5 2.12415 0.00001 0.00000 -0.00001 -0.00001 2.12414 A6 2.07293 -0.00001 0.00000 0.00000 0.00000 2.07293 A7 2.09208 0.00000 0.00000 -0.00004 -0.00004 2.09204 A8 2.09631 0.00002 0.00000 0.00010 0.00010 2.09642 A9 1.79717 -0.00001 0.00000 0.00016 0.00016 1.79733 A10 2.25268 -0.00001 0.00000 0.00002 0.00002 2.25270 A11 2.00862 -0.00002 0.00000 -0.00009 -0.00009 2.00853 A12 1.54833 0.00002 0.00000 0.00063 0.00063 1.54896 A13 1.25444 -0.00002 0.00000 -0.00072 -0.00072 1.25372 A14 2.11069 0.00001 0.00000 -0.00009 -0.00009 2.11060 A15 2.09678 0.00000 0.00000 0.00008 0.00008 2.09686 A16 1.76218 0.00000 0.00000 0.00010 0.00010 1.76227 A17 2.20766 0.00000 0.00000 0.00019 0.00019 2.20785 A18 1.00912 -0.00002 0.00000 0.00012 0.00012 1.00924 A19 2.00520 -0.00002 0.00000 -0.00005 -0.00005 2.00514 A20 1.21531 0.00000 0.00000 0.00039 0.00039 1.21570 A21 2.18824 -0.00001 0.00000 -0.00082 -0.00082 2.18742 A22 1.59092 0.00000 0.00000 -0.00040 -0.00040 1.59051 A23 1.82697 0.00004 0.00000 0.00084 0.00084 1.82781 A24 0.85432 -0.00001 0.00000 -0.00053 -0.00053 0.85379 A25 1.28497 0.00000 0.00000 -0.00044 -0.00044 1.28453 A26 1.95954 0.00005 0.00000 0.00018 0.00018 1.95972 A27 1.68613 0.00003 0.00000 -0.00001 -0.00001 1.68612 A28 0.74716 -0.00001 0.00000 -0.00008 -0.00008 0.74707 A29 2.38260 0.00004 0.00000 0.00002 0.00002 2.38263 A30 1.39683 -0.00002 0.00000 0.00029 0.00029 1.39712 A31 1.39237 0.00006 0.00000 -0.00013 -0.00012 1.39224 A32 1.78673 0.00005 0.00000 0.00049 0.00049 1.78722 A33 1.24278 -0.00003 0.00000 -0.00045 -0.00045 1.24233 A34 2.12529 0.00004 0.00000 -0.00009 -0.00009 2.12520 A35 2.05617 0.00000 0.00000 -0.00012 -0.00012 2.05605 A36 2.07965 -0.00013 0.00000 -0.00014 -0.00014 2.07951 A37 2.00650 0.00011 0.00000 0.00023 0.00023 2.00673 A38 1.84108 0.00000 0.00000 -0.00016 -0.00016 1.84092 A39 1.81692 0.00003 0.00000 0.00012 0.00012 1.81704 A40 0.70441 0.00000 0.00000 0.00002 0.00002 0.70444 A41 1.64806 0.00001 0.00000 -0.00038 -0.00038 1.64768 A42 1.23001 0.00000 0.00000 0.00010 0.00010 1.23012 A43 2.24428 0.00003 0.00000 0.00023 0.00023 2.24451 A44 2.23135 0.00000 0.00000 -0.00011 -0.00011 2.23123 A45 1.33016 0.00000 0.00000 -0.00047 -0.00047 1.32969 A46 1.54741 0.00003 0.00000 0.00028 0.00028 1.54769 A47 2.07692 0.00002 0.00000 0.00022 0.00022 2.07714 A48 2.14468 -0.00005 0.00000 -0.00004 -0.00004 2.14464 A49 1.93322 0.00002 0.00000 -0.00005 -0.00005 1.93317 A50 1.97575 -0.00016 0.00000 -0.00019 -0.00019 1.97556 A51 2.11791 -0.00002 0.00000 -0.00019 -0.00019 2.11772 A52 1.85620 0.00001 0.00000 0.00005 0.00005 1.85624 A53 1.93090 0.00002 0.00000 0.00000 0.00000 1.93090 A54 1.92667 -0.00006 0.00000 -0.00012 -0.00012 1.92654 A55 1.91023 0.00001 0.00000 0.00003 0.00003 1.91026 A56 1.92661 0.00001 0.00000 -0.00002 -0.00002 1.92659 A57 1.91265 0.00001 0.00000 0.00006 0.00006 1.91271 A58 1.92188 -0.00001 0.00000 -0.00001 -0.00001 1.92187 A59 1.94046 0.00001 0.00000 -0.00020 -0.00020 1.94026 A60 1.84207 -0.00002 0.00000 -0.00004 -0.00004 1.84203 A61 1.92462 -0.00001 0.00000 0.00008 0.00008 1.92471 A62 1.90726 0.00001 0.00000 0.00005 0.00005 1.90731 A63 1.92578 0.00002 0.00000 0.00012 0.00012 1.92590 A64 1.24571 0.00000 0.00000 -0.00028 -0.00028 1.24543 D1 -0.05357 -0.00001 0.00000 -0.00005 -0.00005 -0.05362 D2 2.85513 0.00000 0.00000 0.00037 0.00037 2.85551 D3 -2.93785 0.00001 0.00000 -0.00024 -0.00024 -2.93808 D4 -0.02915 0.00001 0.00000 0.00019 0.00019 -0.02896 D5 0.06919 -0.00001 0.00000 -0.00026 -0.00026 0.06893 D6 2.75562 -0.00001 0.00000 -0.00035 -0.00035 2.75527 D7 -1.82954 -0.00003 0.00000 -0.00072 -0.00072 -1.83026 D8 -1.94922 -0.00003 0.00000 -0.00127 -0.00127 -1.95050 D9 2.95180 -0.00003 0.00000 -0.00007 -0.00007 2.95173 D10 -0.64495 -0.00003 0.00000 -0.00016 -0.00016 -0.64512 D11 1.05307 -0.00005 0.00000 -0.00053 -0.00053 1.05254 D12 0.93339 -0.00005 0.00000 -0.00108 -0.00108 0.93231 D13 0.57625 0.00002 0.00000 0.00001 0.00001 0.57626 D14 -2.98002 0.00001 0.00000 -0.00019 -0.00019 -2.98021 D15 -1.00646 0.00001 0.00000 -0.00020 -0.00020 -1.00666 D16 -0.93309 0.00000 0.00000 -0.00056 -0.00056 -0.93365 D17 -1.42839 0.00005 0.00000 0.00094 0.00094 -1.42745 D18 -2.79954 0.00002 0.00000 0.00045 0.00045 -2.79909 D19 -0.07262 0.00001 0.00000 0.00025 0.00025 -0.07237 D20 1.90094 0.00001 0.00000 0.00024 0.00024 1.90118 D21 1.97431 0.00001 0.00000 -0.00012 -0.00012 1.97419 D22 1.47901 0.00005 0.00000 0.00138 0.00138 1.48039 D23 -0.84478 0.00000 0.00000 0.00084 0.00084 -0.84394 D24 1.34159 -0.00011 0.00000 0.00075 0.00075 1.34234 D25 0.92876 -0.00002 0.00000 0.00054 0.00054 0.92930 D26 -1.35022 0.00003 0.00000 0.00060 0.00060 -1.34962 D27 1.40632 -0.00007 0.00000 -0.00050 -0.00050 1.40582 D28 -0.87266 -0.00002 0.00000 -0.00043 -0.00043 -0.87309 D29 -2.33668 0.00003 0.00000 0.00199 0.00199 -2.33470 D30 2.07304 0.00001 0.00000 0.00168 0.00168 2.07473 D31 -0.30093 0.00001 0.00000 0.00160 0.00160 -0.29933 D32 1.36720 -0.00003 0.00000 0.00067 0.00067 1.36787 D33 1.21454 -0.00001 0.00000 0.00078 0.00078 1.21532 D34 -0.05810 0.00001 0.00000 -0.00069 -0.00069 -0.05878 D35 -0.47620 0.00000 0.00000 -0.00056 -0.00056 -0.47676 D36 -0.04319 0.00002 0.00000 -0.00099 -0.00099 -0.04418 D37 -1.69969 0.00000 0.00000 -0.00044 -0.00044 -1.70013 D38 2.01355 0.00001 0.00000 -0.00069 -0.00069 2.01285 D39 -0.14090 0.00000 0.00000 -0.00109 -0.00109 -0.14199 D40 -0.55900 0.00000 0.00000 -0.00097 -0.00097 -0.55997 D41 -0.12599 0.00001 0.00000 -0.00140 -0.00140 -0.12738 D42 -1.78249 -0.00001 0.00000 -0.00085 -0.00085 -1.78334 D43 1.93075 0.00000 0.00000 -0.00110 -0.00110 1.92965 D44 0.39441 0.00002 0.00000 -0.00046 -0.00046 0.39395 D45 -0.02370 0.00001 0.00000 -0.00033 -0.00033 -0.02403 D46 0.40932 0.00003 0.00000 -0.00076 -0.00076 0.40856 D47 -1.24719 0.00001 0.00000 -0.00021 -0.00021 -1.24740 D48 2.46605 0.00002 0.00000 -0.00046 -0.00046 2.46559 D49 1.70509 0.00001 0.00000 -0.00074 -0.00074 1.70435 D50 1.28698 0.00001 0.00000 -0.00061 -0.00061 1.28637 D51 1.72000 0.00002 0.00000 -0.00104 -0.00104 1.71896 D52 0.06349 0.00000 0.00000 -0.00049 -0.00049 0.06300 D53 -2.50646 0.00001 0.00000 -0.00074 -0.00074 -2.50720 D54 -2.00885 0.00002 0.00000 -0.00073 -0.00073 -2.00958 D55 -2.42696 0.00001 0.00000 -0.00060 -0.00060 -2.42756 D56 -1.99394 0.00003 0.00000 -0.00103 -0.00103 -1.99497 D57 2.63274 0.00001 0.00000 -0.00048 -0.00048 2.63226 D58 0.06279 0.00002 0.00000 -0.00073 -0.00073 0.06206 D59 2.87403 0.00000 0.00000 0.00001 0.00001 2.87404 D60 2.56100 -0.00003 0.00000 0.00026 0.00026 2.56126 D61 2.71262 0.00004 0.00000 -0.00039 -0.00039 2.71223 D62 -1.31298 0.00002 0.00000 0.00017 0.00017 -1.31281 D63 1.27188 -0.00001 0.00000 0.00007 0.00007 1.27195 D64 1.08820 0.00000 0.00000 0.00110 0.00110 1.08931 D65 1.26183 -0.00001 0.00000 0.00077 0.00077 1.26261 D66 1.37345 0.00001 0.00000 0.00131 0.00131 1.37476 D67 -0.99494 0.00001 0.00000 0.00124 0.00124 -0.99370 D68 2.67727 0.00002 0.00000 0.00093 0.00093 2.67820 D69 3.09892 -0.00001 0.00000 -0.00097 -0.00097 3.09795 D70 -1.11139 0.00001 0.00000 -0.00091 -0.00091 -1.11231 D71 1.00872 0.00000 0.00000 -0.00091 -0.00091 1.00781 D72 -1.48638 0.00001 0.00000 -0.00008 -0.00008 -1.48646 D73 0.65206 0.00000 0.00000 -0.00012 -0.00012 0.65194 D74 2.74032 0.00001 0.00000 -0.00010 -0.00010 2.74021 D75 -1.04457 -0.00001 0.00000 0.00027 0.00028 -1.04430 D76 1.09229 -0.00002 0.00000 0.00018 0.00018 1.09247 D77 -3.08226 0.00000 0.00000 0.00037 0.00037 -3.08189 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003882 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-1.603186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224294 1.451316 0.015118 2 1 0 -2.220821 1.476415 -0.382244 3 6 0 -0.415625 0.351859 -0.276067 4 1 0 -0.839605 -0.452905 -0.846848 5 6 0 -0.676963 2.599673 0.526721 6 1 0 -1.267592 3.493526 0.584096 7 1 0 0.132502 2.543938 1.227846 8 6 0 0.940857 0.388884 -0.096380 9 1 0 1.375731 0.963639 0.695957 10 1 0 1.555687 -0.411185 -0.464472 11 6 0 0.706350 3.197702 -1.002946 12 6 0 1.505650 2.157583 -1.419367 13 1 0 1.125902 3.907395 -0.315315 14 1 0 2.485728 2.058616 -1.004323 15 8 0 -0.256532 3.727336 -1.895306 16 8 0 1.462626 1.641526 -2.712952 17 6 0 0.323000 4.562693 -2.931898 18 1 0 -0.493564 4.867425 -3.568560 19 1 0 0.789938 5.440003 -2.498911 20 1 0 1.054041 4.005980 -3.498478 21 6 0 0.232661 1.131765 -3.279171 22 1 0 0.091353 0.100650 -2.992534 23 1 0 -0.611014 1.723167 -2.971210 24 1 0 0.361125 1.189842 -4.349757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073123 0.000000 3 C 1.395543 2.129468 0.000000 4 H 2.125330 2.417828 1.073869 0.000000 5 C 1.371143 2.114574 2.401133 3.351325 0.000000 6 H 2.120432 2.431295 3.366868 4.219608 1.072896 7 H 2.122599 3.044688 2.714297 3.772322 1.072342 8 C 2.414347 3.355690 1.368832 2.107571 2.809482 9 H 2.731574 3.789544 2.127924 3.048698 2.630362 10 H 3.380416 4.222773 2.122217 2.425980 3.877172 11 C 2.795301 3.452019 3.144202 3.967528 2.147342 12 C 3.163725 3.927620 2.873860 3.555650 2.957449 13 H 3.415396 4.136992 3.875524 4.812272 2.381068 14 H 3.895168 4.783048 3.444013 4.170177 3.555201 15 O 3.125148 3.348796 3.747145 4.348983 2.704552 16 O 3.833808 4.362023 3.336087 3.628946 3.998921 17 C 4.556281 4.743087 5.032905 5.554756 4.100661 18 H 5.004650 4.963364 5.589001 5.986099 4.684833 19 H 5.127094 5.408787 5.681868 6.333331 4.401559 20 H 4.905351 5.180186 5.088855 5.522562 4.601771 21 C 3.616237 3.811895 3.169726 3.094694 4.179352 22 H 3.549816 3.748665 2.774766 2.403554 4.384129 23 H 3.060747 3.058612 3.030257 3.049665 3.606679 24 H 4.651242 4.742334 4.230899 4.051018 5.181244 6 7 8 9 10 6 H 0.000000 7 H 1.810081 0.000000 8 C 3.870284 2.655423 0.000000 9 H 3.660600 2.079872 1.071101 0.000000 10 H 4.931244 3.690819 1.074066 1.808071 0.000000 11 C 2.550032 2.394398 2.960796 2.885373 3.746384 12 C 3.672803 3.007082 2.279821 2.432483 2.740966 13 H 2.590182 2.286308 3.530169 3.122624 4.342476 14 H 4.320816 3.279601 2.449284 2.306950 2.693758 15 O 2.687814 3.362418 3.976825 4.125160 4.739070 16 O 4.664174 4.255991 2.947508 3.476742 3.045971 17 C 4.004412 4.627649 5.083561 5.217543 5.687457 18 H 4.441990 5.366196 5.845591 6.076176 6.457439 19 H 4.186542 4.765305 5.595421 5.530656 6.241932 20 H 4.724404 5.032388 4.966937 5.191589 5.382210 21 C 4.770064 4.724136 3.344185 4.139627 3.471832 22 H 5.113768 4.876777 3.031905 3.999918 2.966032 23 H 4.025601 4.342643 3.528918 4.239357 3.941292 24 H 5.683536 5.744170 4.366788 5.151681 4.368719 11 12 13 14 15 11 C 0.000000 12 C 1.376276 0.000000 13 H 1.073557 2.103565 0.000000 14 H 2.112748 1.068929 2.396214 0.000000 15 O 1.415614 2.407474 2.107112 3.331436 0.000000 16 O 2.432644 1.393386 3.316053 2.034727 2.823943 17 C 2.393954 3.077493 2.814352 3.829274 1.451965 18 H 3.287879 3.994889 3.758715 4.831243 2.038570 19 H 2.696815 3.528730 2.688838 4.067342 2.095869 20 H 2.646106 2.818372 3.185500 3.473148 2.089355 21 C 3.110253 2.476221 4.157697 3.333211 2.981842 22 H 3.732079 2.950604 4.767505 3.676907 3.804969 23 H 2.789940 2.660301 3.852468 3.683881 2.302156 24 H 3.918140 3.291450 4.924094 4.057171 3.583951 16 17 18 19 20 16 O 0.000000 17 C 3.143231 0.000000 18 H 3.868485 1.079342 0.000000 19 H 3.863515 1.084058 1.766175 0.000000 20 H 2.524804 1.079519 1.772592 1.767854 0.000000 21 C 1.446815 3.449641 3.816584 4.413647 2.997311 22 H 2.081551 4.468463 4.836950 5.407437 4.053930 23 H 2.091254 2.989454 3.202652 4.000075 2.874309 24 H 2.023970 3.658947 3.855565 4.655467 3.022489 21 22 23 24 21 C 0.000000 22 H 1.079503 0.000000 23 H 1.075353 1.768144 0.000000 24 H 1.079829 1.761014 1.769147 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.699535 1.002171 0.910499 2 1 0 1.566161 1.196034 1.957506 3 6 0 2.160080 -0.254855 0.516391 4 1 0 2.411856 -0.965669 1.280948 5 6 0 1.142675 1.856364 -0.006177 6 1 0 0.635481 2.741076 0.327206 7 1 0 1.534343 1.905381 -1.003227 8 6 0 2.044390 -0.690675 -0.776041 9 1 0 2.106353 -0.004389 -1.596059 10 1 0 2.268865 -1.711556 -1.023088 11 6 0 -0.543945 0.746451 -0.737260 12 6 0 -0.209752 -0.542927 -1.083604 13 1 0 -0.647408 1.466262 -1.527002 14 1 0 -0.008978 -0.768828 -2.108917 15 8 0 -1.380648 0.964453 0.383617 16 8 0 -0.716739 -1.659472 -0.421926 17 6 0 -2.774974 0.652177 0.125664 18 1 0 -3.299443 0.812952 1.055213 19 1 0 -3.179274 1.309893 -0.635344 20 1 0 -2.877884 -0.374573 -0.191445 21 6 0 -0.546748 -1.830233 1.004685 22 1 0 0.407446 -2.290327 1.212419 23 1 0 -0.627438 -0.890204 1.520649 24 1 0 -1.338555 -2.496733 1.312662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7356947 1.1730783 0.9069571 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4932323018 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 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) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083924424 A.U. after 9 cycles Convg = 0.8534D-08 -V/T = 2.0025 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 0.000003280 0.000006215 0.000013157 2 1 -0.000008997 -0.000003476 0.000018920 3 6 0.000005601 0.000002113 -0.000062871 4 1 -0.000005080 -0.000017742 0.000025224 5 6 0.000019803 0.000001869 -0.000024270 6 1 -0.000001103 0.000022087 0.000013379 7 1 0.000006778 0.000023303 0.000005008 8 6 -0.000029458 0.000038737 -0.000032953 9 1 0.000000018 -0.000020287 0.000004966 10 1 -0.000004646 -0.000004794 -0.000002951 11 6 -0.000019450 0.000008829 -0.000021983 12 6 0.000025279 0.000029190 0.000036549 13 1 0.000009646 -0.000041315 0.000023741 14 1 0.000002473 0.000003643 0.000011762 15 8 -0.000013439 -0.000103396 -0.000083055 16 8 -0.000009442 0.000049640 -0.000022470 17 6 0.000002013 0.000011589 0.000045378 18 1 -0.000000525 0.000002296 0.000002150 19 1 0.000006798 -0.000003182 -0.000001622 20 1 0.000002435 -0.000025959 -0.000000899 21 6 -0.000000285 0.000013402 0.000006805 22 1 0.000003246 0.000004385 0.000016515 23 1 -0.000008405 0.000002700 0.000041732 24 1 0.000013460 0.000000153 -0.000012210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103396 RMS 0.000024886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100146 RMS 0.000019237 Search for a saddle point. Step number 112 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 68 70 71 73 74 75 76 77 78 79 80 81 82 83 84 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04674 0.00231 0.00272 0.00427 0.00507 Eigenvalues --- 0.00717 0.01065 0.01275 0.01561 0.01729 Eigenvalues --- 0.01853 0.01910 0.02191 0.02318 0.02497 Eigenvalues --- 0.02828 0.03325 0.03671 0.04381 0.04958 Eigenvalues --- 0.05974 0.06713 0.07111 0.07857 0.08479 Eigenvalues --- 0.08888 0.09525 0.09673 0.10383 0.10686 Eigenvalues --- 0.11217 0.12178 0.12561 0.13064 0.14063 Eigenvalues --- 0.14560 0.14919 0.15552 0.16210 0.17575 Eigenvalues --- 0.20879 0.22101 0.27374 0.29817 0.30166 Eigenvalues --- 0.30551 0.30997 0.31250 0.32115 0.33302 Eigenvalues --- 0.33958 0.34419 0.37609 0.37779 0.39430 Eigenvalues --- 0.39778 0.39911 0.40216 0.40520 0.41008 Eigenvalues --- 0.41828 0.44000 0.46207 0.47043 0.66197 Eigenvalues --- 1.41915 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 D6 1 -0.43599 -0.35777 -0.28577 -0.22466 -0.19239 D53 R9 D57 R15 D10 1 0.17522 -0.16433 -0.15378 -0.14947 -0.14905 RFO step: Lambda0=4.595974296D-11 Lambda=-7.08753255D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017475 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02791 0.00000 0.00000 0.00000 0.00000 2.02791 R2 2.63719 0.00000 0.00000 0.00000 0.00000 2.63720 R3 2.59108 -0.00001 0.00000 -0.00004 -0.00004 2.59105 R4 2.02932 0.00000 0.00000 0.00000 0.00000 2.02932 R5 2.58672 0.00001 0.00000 0.00000 0.00000 2.58672 R6 2.02748 0.00001 0.00000 0.00004 0.00004 2.02752 R7 2.02643 0.00000 0.00000 -0.00001 -0.00001 2.02642 R8 4.05789 0.00000 0.00000 0.00019 0.00019 4.05807 R9 4.49957 -0.00003 0.00000 0.00004 0.00004 4.49960 R10 4.81886 0.00002 0.00000 0.00035 0.00035 4.81921 R11 4.52476 -0.00001 0.00000 0.00000 0.00000 4.52475 R12 2.02409 -0.00001 0.00000 -0.00002 -0.00002 2.02406 R13 2.02969 0.00001 0.00000 -0.00001 -0.00001 2.02968 R14 4.30824 -0.00001 0.00000 -0.00023 -0.00023 4.30800 R15 4.62848 0.00000 0.00000 -0.00017 -0.00017 4.62831 R16 6.66869 -0.00002 0.00000 -0.00046 -0.00046 6.66823 R17 4.59673 0.00000 0.00000 -0.00003 -0.00003 4.59669 R18 5.17968 0.00000 0.00000 -0.00026 -0.00026 5.17942 R19 2.60078 -0.00009 0.00000 0.00001 0.00001 2.60079 R20 2.02873 0.00000 0.00000 -0.00001 -0.00001 2.02872 R21 2.67512 -0.00002 0.00000 0.00003 0.00003 2.67515 R22 2.01998 0.00001 0.00000 0.00000 0.00000 2.01998 R23 2.63312 -0.00002 0.00000 -0.00001 -0.00001 2.63311 R24 2.74382 -0.00004 0.00000 0.00000 0.00000 2.74382 R25 2.73408 -0.00001 0.00000 0.00002 0.00002 2.73410 R26 2.03966 0.00000 0.00000 0.00000 0.00000 2.03966 R27 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R28 2.04000 0.00002 0.00000 0.00000 0.00000 2.04000 R29 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R30 2.03212 0.00000 0.00000 -0.00005 -0.00005 2.03208 R31 2.04058 0.00001 0.00000 0.00001 0.00001 2.04059 A1 2.07062 0.00000 0.00000 0.00001 0.00001 2.07063 A2 2.08204 0.00000 0.00000 -0.00003 -0.00003 2.08200 A3 2.10177 0.00000 0.00000 0.00005 0.00005 2.10181 A4 2.06295 0.00000 0.00000 0.00001 0.00001 2.06297 A5 2.12414 0.00000 0.00000 -0.00006 -0.00006 2.12409 A6 2.07293 0.00000 0.00000 0.00008 0.00008 2.07301 A7 2.09204 0.00000 0.00000 0.00002 0.00002 2.09206 A8 2.09642 0.00001 0.00000 0.00003 0.00003 2.09645 A9 1.79733 -0.00001 0.00000 -0.00006 -0.00006 1.79727 A10 2.25270 -0.00001 0.00000 -0.00005 -0.00005 2.25265 A11 2.00853 -0.00001 0.00000 -0.00003 -0.00003 2.00850 A12 1.54896 0.00001 0.00000 0.00002 0.00002 1.54899 A13 1.25372 -0.00001 0.00000 -0.00004 -0.00004 1.25368 A14 2.11060 0.00001 0.00000 -0.00002 -0.00002 2.11058 A15 2.09686 0.00000 0.00000 -0.00003 -0.00003 2.09683 A16 1.76227 0.00000 0.00000 0.00006 0.00006 1.76233 A17 2.20785 0.00000 0.00000 0.00007 0.00007 2.20792 A18 1.00924 -0.00001 0.00000 0.00001 0.00001 1.00925 A19 2.00514 -0.00001 0.00000 -0.00001 -0.00001 2.00513 A20 1.21570 0.00000 0.00000 0.00004 0.00004 1.21574 A21 2.18742 -0.00001 0.00000 0.00014 0.00014 2.18756 A22 1.59051 0.00000 0.00000 0.00002 0.00002 1.59053 A23 1.82781 0.00002 0.00000 -0.00005 -0.00005 1.82776 A24 0.85379 0.00000 0.00000 0.00006 0.00006 0.85385 A25 1.28453 0.00000 0.00000 0.00009 0.00009 1.28462 A26 1.95972 0.00003 0.00000 -0.00003 -0.00003 1.95969 A27 1.68612 0.00002 0.00000 0.00008 0.00008 1.68620 A28 0.74707 0.00000 0.00000 -0.00004 -0.00004 0.74704 A29 2.38263 0.00003 0.00000 -0.00005 -0.00005 2.38258 A30 1.39712 -0.00001 0.00000 -0.00011 -0.00011 1.39701 A31 1.39224 0.00004 0.00000 0.00015 0.00015 1.39239 A32 1.78722 0.00003 0.00000 -0.00007 -0.00007 1.78715 A33 1.24233 -0.00002 0.00000 -0.00002 -0.00002 1.24230 A34 2.12520 0.00003 0.00000 0.00010 0.00010 2.12530 A35 2.05605 0.00000 0.00000 0.00004 0.00004 2.05609 A36 2.07951 -0.00008 0.00000 -0.00006 -0.00006 2.07945 A37 2.00673 0.00007 0.00000 0.00004 0.00004 2.00676 A38 1.84092 0.00000 0.00000 0.00003 0.00003 1.84095 A39 1.81704 0.00002 0.00000 -0.00001 -0.00001 1.81703 A40 0.70444 0.00000 0.00000 0.00002 0.00002 0.70446 A41 1.64768 0.00001 0.00000 0.00006 0.00006 1.64774 A42 1.23012 0.00000 0.00000 -0.00002 -0.00002 1.23009 A43 2.24451 0.00002 0.00000 -0.00001 -0.00001 2.24450 A44 2.23123 0.00000 0.00000 0.00005 0.00005 2.23128 A45 1.32969 0.00000 0.00000 0.00006 0.00006 1.32975 A46 1.54769 0.00002 0.00000 -0.00003 -0.00003 1.54766 A47 2.07714 0.00001 0.00000 -0.00005 -0.00005 2.07710 A48 2.14464 -0.00003 0.00000 -0.00005 -0.00005 2.14459 A49 1.93317 0.00002 0.00000 0.00008 0.00008 1.93324 A50 1.97556 -0.00010 0.00000 -0.00002 -0.00002 1.97554 A51 2.11772 -0.00002 0.00000 -0.00003 -0.00003 2.11770 A52 1.85624 0.00000 0.00000 -0.00001 -0.00001 1.85624 A53 1.93090 0.00001 0.00000 0.00000 0.00000 1.93090 A54 1.92654 -0.00003 0.00000 -0.00001 -0.00001 1.92654 A55 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A56 1.92659 0.00001 0.00000 -0.00002 -0.00002 1.92657 A57 1.91271 0.00001 0.00000 0.00002 0.00002 1.91274 A58 1.92187 -0.00001 0.00000 -0.00005 -0.00005 1.92182 A59 1.94026 0.00001 0.00000 0.00002 0.00002 1.94029 A60 1.84203 -0.00001 0.00000 -0.00001 -0.00001 1.84202 A61 1.92471 -0.00001 0.00000 0.00000 0.00000 1.92471 A62 1.90731 0.00001 0.00000 0.00001 0.00001 1.90732 A63 1.92590 0.00001 0.00000 0.00002 0.00002 1.92592 A64 1.24543 0.00000 0.00000 0.00009 0.00009 1.24552 D1 -0.05362 0.00000 0.00000 0.00001 0.00001 -0.05361 D2 2.85551 0.00000 0.00000 0.00018 0.00018 2.85569 D3 -2.93808 0.00001 0.00000 -0.00008 -0.00008 -2.93816 D4 -0.02896 0.00001 0.00000 0.00009 0.00009 -0.02887 D5 0.06893 -0.00001 0.00000 -0.00008 -0.00008 0.06885 D6 2.75527 -0.00001 0.00000 -0.00004 -0.00004 2.75523 D7 -1.83026 -0.00001 0.00000 -0.00017 -0.00017 -1.83043 D8 -1.95050 -0.00002 0.00000 -0.00010 -0.00010 -1.95059 D9 2.95173 -0.00002 0.00000 0.00001 0.00001 2.95174 D10 -0.64512 -0.00002 0.00000 0.00006 0.00006 -0.64506 D11 1.05254 -0.00003 0.00000 -0.00008 -0.00008 1.05247 D12 0.93231 -0.00003 0.00000 -0.00001 -0.00001 0.93230 D13 0.57626 0.00001 0.00000 0.00004 0.00004 0.57630 D14 -2.98021 0.00000 0.00000 -0.00010 -0.00010 -2.98031 D15 -1.00666 0.00000 0.00000 -0.00010 -0.00010 -1.00676 D16 -0.93365 0.00001 0.00000 -0.00003 -0.00003 -0.93369 D17 -1.42745 0.00003 0.00000 -0.00014 -0.00014 -1.42759 D18 -2.79909 0.00001 0.00000 0.00021 0.00021 -2.79888 D19 -0.07237 0.00001 0.00000 0.00007 0.00007 -0.07231 D20 1.90118 0.00001 0.00000 0.00006 0.00006 1.90125 D21 1.97419 0.00001 0.00000 0.00013 0.00013 1.97432 D22 1.48039 0.00003 0.00000 0.00003 0.00003 1.48042 D23 -0.84394 0.00000 0.00000 -0.00011 -0.00011 -0.84405 D24 1.34234 -0.00007 0.00000 -0.00014 -0.00014 1.34220 D25 0.92930 -0.00001 0.00000 -0.00008 -0.00008 0.92923 D26 -1.34962 0.00002 0.00000 -0.00003 -0.00003 -1.34965 D27 1.40582 -0.00004 0.00000 -0.00006 -0.00006 1.40577 D28 -0.87309 -0.00001 0.00000 -0.00001 -0.00001 -0.87310 D29 -2.33470 0.00001 0.00000 -0.00008 -0.00008 -2.33478 D30 2.07473 0.00000 0.00000 -0.00001 -0.00001 2.07472 D31 -0.29933 0.00000 0.00000 -0.00009 -0.00009 -0.29942 D32 1.36787 -0.00002 0.00000 -0.00007 -0.00007 1.36780 D33 1.21532 -0.00001 0.00000 -0.00003 -0.00003 1.21529 D34 -0.05878 0.00001 0.00000 0.00015 0.00015 -0.05864 D35 -0.47676 0.00000 0.00000 0.00013 0.00013 -0.47664 D36 -0.04418 0.00001 0.00000 0.00019 0.00019 -0.04399 D37 -1.70013 0.00000 0.00000 0.00012 0.00012 -1.70002 D38 2.01285 0.00001 0.00000 0.00013 0.00013 2.01298 D39 -0.14199 0.00000 0.00000 0.00025 0.00025 -0.14174 D40 -0.55997 0.00000 0.00000 0.00023 0.00023 -0.55974 D41 -0.12738 0.00001 0.00000 0.00029 0.00029 -0.12709 D42 -1.78334 0.00000 0.00000 0.00022 0.00022 -1.78312 D43 1.92965 0.00000 0.00000 0.00023 0.00023 1.92988 D44 0.39395 0.00001 0.00000 0.00012 0.00012 0.39407 D45 -0.02403 0.00001 0.00000 0.00010 0.00010 -0.02393 D46 0.40856 0.00002 0.00000 0.00016 0.00016 0.40872 D47 -1.24740 0.00001 0.00000 0.00009 0.00009 -1.24731 D48 2.46559 0.00001 0.00000 0.00010 0.00010 2.46569 D49 1.70435 0.00001 0.00000 0.00006 0.00006 1.70441 D50 1.28637 0.00000 0.00000 0.00004 0.00004 1.28641 D51 1.71896 0.00001 0.00000 0.00010 0.00010 1.71906 D52 0.06300 0.00000 0.00000 0.00003 0.00003 0.06303 D53 -2.50720 0.00001 0.00000 0.00004 0.00004 -2.50716 D54 -2.00958 0.00001 0.00000 0.00010 0.00010 -2.00947 D55 -2.42756 0.00001 0.00000 0.00008 0.00008 -2.42747 D56 -1.99497 0.00002 0.00000 0.00015 0.00015 -1.99482 D57 2.63226 0.00001 0.00000 0.00007 0.00007 2.63233 D58 0.06206 0.00001 0.00000 0.00009 0.00009 0.06215 D59 2.87404 0.00000 0.00000 0.00002 0.00002 2.87406 D60 2.56126 -0.00002 0.00000 0.00000 0.00000 2.56126 D61 2.71223 0.00003 0.00000 0.00009 0.00009 2.71232 D62 -1.31281 0.00001 0.00000 0.00001 0.00001 -1.31280 D63 1.27195 0.00000 0.00000 0.00006 0.00006 1.27201 D64 1.08931 -0.00001 0.00000 -0.00002 -0.00002 1.08929 D65 1.26261 -0.00001 0.00000 0.00000 0.00000 1.26261 D66 1.37476 0.00000 0.00000 -0.00001 -0.00001 1.37475 D67 -0.99370 0.00000 0.00000 -0.00002 -0.00002 -0.99372 D68 2.67820 0.00001 0.00000 0.00003 0.00003 2.67822 D69 3.09795 0.00000 0.00000 -0.00041 -0.00041 3.09754 D70 -1.11231 0.00002 0.00000 -0.00041 -0.00041 -1.11271 D71 1.00781 0.00001 0.00000 -0.00038 -0.00038 1.00742 D72 -1.48646 0.00001 0.00000 -0.00012 -0.00012 -1.48658 D73 0.65194 0.00000 0.00000 -0.00013 -0.00013 0.65181 D74 2.74021 0.00001 0.00000 -0.00010 -0.00010 2.74012 D75 -1.04430 -0.00001 0.00000 0.00005 0.00005 -1.04424 D76 1.09247 -0.00001 0.00000 0.00001 0.00001 1.09248 D77 -3.08189 0.00000 0.00000 0.00004 0.00004 -3.08186 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-3.541393D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3711 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0739 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3688 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0729 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0723 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1473 -DE/DX = 0.0 ! ! R9 R(5,13) 2.3811 -DE/DX = 0.0 ! ! R10 R(6,11) 2.55 -DE/DX = 0.0 ! ! R11 R(7,11) 2.3944 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0711 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0741 -DE/DX = 0.0 ! ! R14 R(8,12) 2.2798 -DE/DX = 0.0 ! ! R15 R(8,14) 2.4493 -DE/DX = 0.0 ! ! R16 R(8,23) 3.5289 -DE/DX = 0.0 ! ! R17 R(9,12) 2.4325 -DE/DX = 0.0 ! ! R18 R(10,12) 2.741 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3763 -DE/DX = -0.0001 ! ! R20 R(11,13) 1.0736 -DE/DX = 0.0 ! ! R21 R(11,15) 1.4156 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0689 -DE/DX = 0.0 ! ! R23 R(12,16) 1.3934 -DE/DX = 0.0 ! ! R24 R(15,17) 1.452 -DE/DX = 0.0 ! ! R25 R(16,21) 1.4468 -DE/DX = 0.0 ! ! R26 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R27 R(17,19) 1.0841 -DE/DX = 0.0 ! ! R28 R(17,20) 1.0795 -DE/DX = 0.0 ! ! R29 R(21,22) 1.0795 -DE/DX = 0.0 ! ! R30 R(21,23) 1.0754 -DE/DX = 0.0 ! ! R31 R(21,24) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6377 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.2919 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4223 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.1986 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.7044 -DE/DX = 0.0 ! ! A6 A(4,3,8) 118.7701 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.8652 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.1157 -DE/DX = 0.0 ! ! A9 A(1,5,11) 102.9795 -DE/DX = 0.0 ! ! A10 A(1,5,13) 129.0703 -DE/DX = 0.0 ! ! A11 A(6,5,7) 115.0802 -DE/DX = 0.0 ! ! A12 A(6,5,13) 88.749 -DE/DX = 0.0 ! ! A13 A(7,5,13) 71.8329 -DE/DX = 0.0 ! ! A14 A(3,8,9) 120.9282 -DE/DX = 0.0 ! ! A15 A(3,8,10) 120.1411 -DE/DX = 0.0 ! ! A16 A(3,8,12) 100.9708 -DE/DX = 0.0 ! ! A17 A(3,8,14) 126.5006 -DE/DX = 0.0 ! ! A18 A(3,8,23) 57.8253 -DE/DX = 0.0 ! ! A19 A(9,8,10) 114.8863 -DE/DX = 0.0 ! ! A20 A(9,8,14) 69.6545 -DE/DX = 0.0 ! ! A21 A(9,8,23) 125.33 -DE/DX = 0.0 ! ! A22 A(10,8,14) 91.1296 -DE/DX = 0.0 ! ! A23 A(10,8,23) 104.7256 -DE/DX = 0.0 ! ! A24 A(12,8,23) 48.9185 -DE/DX = 0.0 ! ! A25 A(14,8,23) 73.5981 -DE/DX = 0.0 ! ! A26 A(5,11,12) 112.2838 -DE/DX = 0.0 ! ! A27 A(5,11,15) 96.6075 -DE/DX = 0.0 ! ! A28 A(6,11,7) 42.8041 -DE/DX = 0.0 ! ! A29 A(6,11,12) 136.5144 -DE/DX = 0.0 ! ! A30 A(6,11,13) 80.049 -DE/DX = 0.0 ! ! A31 A(6,11,15) 79.7695 -DE/DX = 0.0 ! ! A32 A(7,11,12) 102.4001 -DE/DX = 0.0 ! ! A33 A(7,11,13) 71.1802 -DE/DX = 0.0 ! ! A34 A(7,11,15) 121.765 -DE/DX = 0.0 ! ! A35 A(12,11,13) 117.8031 -DE/DX = 0.0 ! ! A36 A(12,11,15) 119.1472 -DE/DX = -0.0001 ! ! A37 A(13,11,15) 114.9769 -DE/DX = 0.0001 ! ! A38 A(8,12,11) 105.4772 -DE/DX = 0.0 ! ! A39 A(8,12,16) 104.1086 -DE/DX = 0.0 ! ! A40 A(9,12,10) 40.3612 -DE/DX = 0.0 ! ! A41 A(9,12,11) 94.4051 -DE/DX = 0.0 ! ! A42 A(9,12,14) 70.4805 -DE/DX = 0.0 ! ! A43 A(9,12,16) 128.601 -DE/DX = 0.0 ! ! A44 A(10,12,11) 127.8403 -DE/DX = 0.0 ! ! A45 A(10,12,14) 76.1857 -DE/DX = 0.0 ! ! A46 A(10,12,16) 88.6761 -DE/DX = 0.0 ! ! A47 A(11,12,14) 119.0114 -DE/DX = 0.0 ! ! A48 A(11,12,16) 122.879 -DE/DX = 0.0 ! ! A49 A(14,12,16) 110.7622 -DE/DX = 0.0 ! ! A50 A(11,15,17) 113.1912 -DE/DX = -0.0001 ! ! A51 A(12,16,21) 121.3366 -DE/DX = 0.0 ! ! A52 A(15,17,18) 106.3549 -DE/DX = 0.0 ! ! A53 A(15,17,19) 110.6326 -DE/DX = 0.0 ! ! A54 A(15,17,20) 110.3828 -DE/DX = 0.0 ! ! A55 A(18,17,19) 109.4496 -DE/DX = 0.0 ! ! A56 A(18,17,20) 110.3856 -DE/DX = 0.0 ! ! A57 A(19,17,20) 109.5904 -DE/DX = 0.0 ! ! A58 A(16,21,22) 110.1151 -DE/DX = 0.0 ! ! A59 A(16,21,23) 111.169 -DE/DX = 0.0 ! ! A60 A(16,21,24) 105.5405 -DE/DX = 0.0 ! ! A61 A(22,21,23) 110.2775 -DE/DX = 0.0 ! ! A62 A(22,21,24) 109.2809 -DE/DX = 0.0 ! ! A63 A(23,21,24) 110.3459 -DE/DX = 0.0 ! ! A64 A(8,23,21) 71.3579 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -3.0719 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 163.6086 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -168.3398 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -1.6592 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 3.9494 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 157.8652 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -104.8662 -DE/DX = 0.0 ! ! D8 D(2,1,5,13) -111.7552 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) 169.1218 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) -36.9624 -DE/DX = 0.0 ! ! D11 D(3,1,5,11) 60.3062 -DE/DX = 0.0 ! ! D12 D(3,1,5,13) 53.4172 -DE/DX = 0.0 ! ! D13 D(1,3,8,9) 33.0171 -DE/DX = 0.0 ! ! D14 D(1,3,8,10) -170.7536 -DE/DX = 0.0 ! ! D15 D(1,3,8,12) -57.6771 -DE/DX = 0.0 ! ! D16 D(1,3,8,14) -53.4943 -DE/DX = 0.0 ! ! D17 D(1,3,8,23) -81.7867 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -160.376 -DE/DX = 0.0 ! ! D19 D(4,3,8,10) -4.1467 -DE/DX = 0.0 ! ! D20 D(4,3,8,12) 108.9298 -DE/DX = 0.0 ! ! D21 D(4,3,8,14) 113.1126 -DE/DX = 0.0 ! ! D22 D(4,3,8,23) 84.8203 -DE/DX = 0.0 ! ! D23 D(1,5,11,12) -48.354 -DE/DX = 0.0 ! ! D24 D(1,5,11,15) 76.9107 -DE/DX = -0.0001 ! ! D25 D(3,8,12,11) 53.2451 -DE/DX = 0.0 ! ! D26 D(3,8,12,16) -77.3274 -DE/DX = 0.0 ! ! D27 D(23,8,12,11) 80.5478 -DE/DX = 0.0 ! ! D28 D(23,8,12,16) -50.0246 -DE/DX = 0.0 ! ! D29 D(3,8,23,21) -133.7683 -DE/DX = 0.0 ! ! D30 D(9,8,23,21) 118.8731 -DE/DX = 0.0 ! ! D31 D(10,8,23,21) -17.1505 -DE/DX = 0.0 ! ! D32 D(12,8,23,21) 78.3732 -DE/DX = 0.0 ! ! D33 D(14,8,23,21) 69.6327 -DE/DX = 0.0 ! ! D34 D(5,11,12,8) -3.368 -DE/DX = 0.0 ! ! D35 D(5,11,12,9) -27.3166 -DE/DX = 0.0 ! ! D36 D(5,11,12,10) -2.5311 -DE/DX = 0.0 ! ! D37 D(5,11,12,14) -97.4105 -DE/DX = 0.0 ! ! D38 D(5,11,12,16) 115.328 -DE/DX = 0.0 ! ! D39 D(6,11,12,8) -8.1354 -DE/DX = 0.0 ! ! D40 D(6,11,12,9) -32.084 -DE/DX = 0.0 ! ! D41 D(6,11,12,10) -7.2984 -DE/DX = 0.0 ! ! D42 D(6,11,12,14) -102.1779 -DE/DX = 0.0 ! ! D43 D(6,11,12,16) 110.5607 -DE/DX = 0.0 ! ! D44 D(7,11,12,8) 22.5718 -DE/DX = 0.0 ! ! D45 D(7,11,12,9) -1.3768 -DE/DX = 0.0 ! ! D46 D(7,11,12,10) 23.4088 -DE/DX = 0.0 ! ! D47 D(7,11,12,14) -71.4707 -DE/DX = 0.0 ! ! D48 D(7,11,12,16) 141.2679 -DE/DX = 0.0 ! ! D49 D(13,11,12,8) 97.652 -DE/DX = 0.0 ! ! D50 D(13,11,12,9) 73.7034 -DE/DX = 0.0 ! ! D51 D(13,11,12,10) 98.4889 -DE/DX = 0.0 ! ! D52 D(13,11,12,14) 3.6095 -DE/DX = 0.0 ! ! D53 D(13,11,12,16) -143.652 -DE/DX = 0.0 ! ! D54 D(15,11,12,8) -115.1403 -DE/DX = 0.0 ! ! D55 D(15,11,12,9) -139.0889 -DE/DX = 0.0 ! ! D56 D(15,11,12,10) -114.3034 -DE/DX = 0.0 ! ! D57 D(15,11,12,14) 150.8172 -DE/DX = 0.0 ! ! D58 D(15,11,12,16) 3.5558 -DE/DX = 0.0 ! ! D59 D(5,11,15,17) 164.6703 -DE/DX = 0.0 ! ! D60 D(6,11,15,17) 146.7494 -DE/DX = 0.0 ! ! D61 D(7,11,15,17) 155.3993 -DE/DX = 0.0 ! ! D62 D(12,11,15,17) -75.2187 -DE/DX = 0.0 ! ! D63 D(13,11,15,17) 72.8773 -DE/DX = 0.0 ! ! D64 D(8,12,16,21) 62.4128 -DE/DX = 0.0 ! ! D65 D(9,12,16,21) 72.3421 -DE/DX = 0.0 ! ! D66 D(10,12,16,21) 78.7681 -DE/DX = 0.0 ! ! D67 D(11,12,16,21) -56.9347 -DE/DX = 0.0 ! ! D68 D(14,12,16,21) 153.4494 -DE/DX = 0.0 ! ! D69 D(11,15,17,18) 177.4994 -DE/DX = 0.0 ! ! D70 D(11,15,17,19) -63.7304 -DE/DX = 0.0 ! ! D71 D(11,15,17,20) 57.7431 -DE/DX = 0.0 ! ! D72 D(12,16,21,22) -85.1679 -DE/DX = 0.0 ! ! D73 D(12,16,21,23) 37.3537 -DE/DX = 0.0 ! ! D74 D(12,16,21,24) 157.0026 -DE/DX = 0.0 ! ! D75 D(16,21,23,8) -59.8339 -DE/DX = 0.0 ! ! D76 D(22,21,23,8) 62.5938 -DE/DX = 0.0 ! ! D77 D(24,21,23,8) -176.5793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224294 1.451316 0.015118 2 1 0 -2.220821 1.476415 -0.382244 3 6 0 -0.415625 0.351859 -0.276067 4 1 0 -0.839605 -0.452905 -0.846848 5 6 0 -0.676963 2.599673 0.526721 6 1 0 -1.267592 3.493526 0.584096 7 1 0 0.132502 2.543938 1.227846 8 6 0 0.940857 0.388884 -0.096380 9 1 0 1.375731 0.963639 0.695957 10 1 0 1.555687 -0.411185 -0.464472 11 6 0 0.706350 3.197702 -1.002946 12 6 0 1.505650 2.157583 -1.419367 13 1 0 1.125902 3.907395 -0.315315 14 1 0 2.485728 2.058616 -1.004323 15 8 0 -0.256532 3.727336 -1.895306 16 8 0 1.462626 1.641526 -2.712952 17 6 0 0.323000 4.562693 -2.931898 18 1 0 -0.493564 4.867425 -3.568560 19 1 0 0.789938 5.440003 -2.498911 20 1 0 1.054041 4.005980 -3.498478 21 6 0 0.232661 1.131765 -3.279171 22 1 0 0.091353 0.100650 -2.992534 23 1 0 -0.611014 1.723167 -2.971210 24 1 0 0.361125 1.189842 -4.349757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073123 0.000000 3 C 1.395543 2.129468 0.000000 4 H 2.125330 2.417828 1.073869 0.000000 5 C 1.371143 2.114574 2.401133 3.351325 0.000000 6 H 2.120432 2.431295 3.366868 4.219608 1.072896 7 H 2.122599 3.044688 2.714297 3.772322 1.072342 8 C 2.414347 3.355690 1.368832 2.107571 2.809482 9 H 2.731574 3.789544 2.127924 3.048698 2.630362 10 H 3.380416 4.222773 2.122217 2.425980 3.877172 11 C 2.795301 3.452019 3.144202 3.967528 2.147342 12 C 3.163725 3.927620 2.873860 3.555650 2.957449 13 H 3.415396 4.136992 3.875524 4.812272 2.381068 14 H 3.895168 4.783048 3.444013 4.170177 3.555201 15 O 3.125148 3.348796 3.747145 4.348983 2.704552 16 O 3.833808 4.362023 3.336087 3.628946 3.998921 17 C 4.556281 4.743087 5.032905 5.554756 4.100661 18 H 5.004650 4.963364 5.589001 5.986099 4.684833 19 H 5.127094 5.408787 5.681868 6.333331 4.401559 20 H 4.905351 5.180186 5.088855 5.522562 4.601771 21 C 3.616237 3.811895 3.169726 3.094694 4.179352 22 H 3.549816 3.748665 2.774766 2.403554 4.384129 23 H 3.060747 3.058612 3.030257 3.049665 3.606679 24 H 4.651242 4.742334 4.230899 4.051018 5.181244 6 7 8 9 10 6 H 0.000000 7 H 1.810081 0.000000 8 C 3.870284 2.655423 0.000000 9 H 3.660600 2.079872 1.071101 0.000000 10 H 4.931244 3.690819 1.074066 1.808071 0.000000 11 C 2.550032 2.394398 2.960796 2.885373 3.746384 12 C 3.672803 3.007082 2.279821 2.432483 2.740966 13 H 2.590182 2.286308 3.530169 3.122624 4.342476 14 H 4.320816 3.279601 2.449284 2.306950 2.693758 15 O 2.687814 3.362418 3.976825 4.125160 4.739070 16 O 4.664174 4.255991 2.947508 3.476742 3.045971 17 C 4.004412 4.627649 5.083561 5.217543 5.687457 18 H 4.441990 5.366196 5.845591 6.076176 6.457439 19 H 4.186542 4.765305 5.595421 5.530656 6.241932 20 H 4.724404 5.032388 4.966937 5.191589 5.382210 21 C 4.770064 4.724136 3.344185 4.139627 3.471832 22 H 5.113768 4.876777 3.031905 3.999918 2.966032 23 H 4.025601 4.342643 3.528918 4.239357 3.941292 24 H 5.683536 5.744170 4.366788 5.151681 4.368719 11 12 13 14 15 11 C 0.000000 12 C 1.376276 0.000000 13 H 1.073557 2.103565 0.000000 14 H 2.112748 1.068929 2.396214 0.000000 15 O 1.415614 2.407474 2.107112 3.331436 0.000000 16 O 2.432644 1.393386 3.316053 2.034727 2.823943 17 C 2.393954 3.077493 2.814352 3.829274 1.451965 18 H 3.287879 3.994889 3.758715 4.831243 2.038570 19 H 2.696815 3.528730 2.688838 4.067342 2.095869 20 H 2.646106 2.818372 3.185500 3.473148 2.089355 21 C 3.110253 2.476221 4.157697 3.333211 2.981842 22 H 3.732079 2.950604 4.767505 3.676907 3.804969 23 H 2.789940 2.660301 3.852468 3.683881 2.302156 24 H 3.918140 3.291450 4.924094 4.057171 3.583951 16 17 18 19 20 16 O 0.000000 17 C 3.143231 0.000000 18 H 3.868485 1.079342 0.000000 19 H 3.863515 1.084058 1.766175 0.000000 20 H 2.524804 1.079519 1.772592 1.767854 0.000000 21 C 1.446815 3.449641 3.816584 4.413647 2.997311 22 H 2.081551 4.468463 4.836950 5.407437 4.053930 23 H 2.091254 2.989454 3.202652 4.000075 2.874309 24 H 2.023970 3.658947 3.855565 4.655467 3.022489 21 22 23 24 21 C 0.000000 22 H 1.079503 0.000000 23 H 1.075353 1.768144 0.000000 24 H 1.079829 1.761014 1.769147 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.699535 1.002171 0.910499 2 1 0 1.566161 1.196034 1.957506 3 6 0 2.160080 -0.254855 0.516391 4 1 0 2.411856 -0.965669 1.280948 5 6 0 1.142675 1.856364 -0.006177 6 1 0 0.635481 2.741076 0.327206 7 1 0 1.534343 1.905381 -1.003227 8 6 0 2.044390 -0.690675 -0.776041 9 1 0 2.106353 -0.004389 -1.596059 10 1 0 2.268865 -1.711556 -1.023088 11 6 0 -0.543945 0.746451 -0.737260 12 6 0 -0.209752 -0.542927 -1.083604 13 1 0 -0.647408 1.466262 -1.527002 14 1 0 -0.008978 -0.768828 -2.108917 15 8 0 -1.380648 0.964453 0.383617 16 8 0 -0.716739 -1.659472 -0.421926 17 6 0 -2.774974 0.652177 0.125664 18 1 0 -3.299443 0.812952 1.055213 19 1 0 -3.179274 1.309893 -0.635344 20 1 0 -2.877884 -0.374573 -0.191445 21 6 0 -0.546748 -1.830233 1.004685 22 1 0 0.407446 -2.290327 1.212419 23 1 0 -0.627438 -0.890204 1.520649 24 1 0 -1.338555 -2.496733 1.312662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7356947 1.1730783 0.9069571 ********************************************************************** 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) (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) (A) (A) (A) (A) (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 -- -20.45560 -20.45426 -11.23276 -11.21817 -11.20762 Alpha occ. eigenvalues -- -11.20269 -11.17259 -11.16914 -11.16167 -11.15263 Alpha occ. eigenvalues -- -1.37393 -1.34671 -1.09765 -1.02063 -0.97960 Alpha occ. eigenvalues -- -0.93933 -0.90523 -0.85128 -0.76964 -0.71436 Alpha occ. eigenvalues -- -0.69871 -0.67735 -0.64702 -0.63057 -0.60951 Alpha occ. eigenvalues -- -0.60291 -0.60027 -0.58271 -0.56566 -0.55767 Alpha occ. eigenvalues -- -0.50882 -0.50282 -0.49118 -0.48750 -0.46638 Alpha occ. eigenvalues -- -0.43831 -0.40963 -0.30759 -0.27792 Alpha virt. eigenvalues -- 0.13686 0.16955 0.26348 0.27104 0.27898 Alpha virt. eigenvalues -- 0.30696 0.32551 0.32761 0.33262 0.34044 Alpha virt. eigenvalues -- 0.34670 0.35596 0.36310 0.37521 0.38995 Alpha virt. eigenvalues -- 0.39900 0.40624 0.42194 0.44382 0.47574 Alpha virt. eigenvalues -- 0.49796 0.59714 0.60506 0.62036 0.67142 Alpha virt. eigenvalues -- 0.84684 0.85839 0.88723 0.90321 0.91587 Alpha virt. eigenvalues -- 0.96107 0.97145 0.98171 1.00547 1.01866 Alpha virt. eigenvalues -- 1.04305 1.05818 1.07888 1.09668 1.12438 Alpha virt. eigenvalues -- 1.14173 1.18899 1.21667 1.23288 1.23821 Alpha virt. eigenvalues -- 1.29860 1.30391 1.31527 1.33086 1.33248 Alpha virt. eigenvalues -- 1.33499 1.35792 1.38554 1.39805 1.39996 Alpha virt. eigenvalues -- 1.41877 1.43860 1.44784 1.47075 1.50634 Alpha virt. eigenvalues -- 1.58876 1.60629 1.66244 1.75188 1.84215 Alpha virt. eigenvalues -- 1.88231 1.99677 2.02510 2.06969 2.08172 Alpha virt. eigenvalues -- 2.10383 2.14147 2.26931 2.33796 2.40124 Alpha virt. eigenvalues -- 2.48140 2.84879 3.46042 3.60827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248886 0.406428 0.420778 -0.038502 0.460892 -0.042295 2 H 0.406428 0.442018 -0.038918 -0.001564 -0.036467 -0.002404 3 C 0.420778 -0.038918 5.247858 0.405835 -0.105307 0.003395 4 H -0.038502 -0.001564 0.405835 0.449398 0.002572 -0.000043 5 C 0.460892 -0.036467 -0.105307 0.002572 5.334425 0.387149 6 H -0.042295 -0.002404 0.003395 -0.000043 0.387149 0.448598 7 H -0.056556 0.001901 0.000495 0.000041 0.394391 -0.022645 8 C -0.100858 0.002287 0.457057 -0.039495 -0.035051 0.000244 9 H 0.000871 0.000047 -0.055071 0.001900 -0.000294 -0.000021 10 H 0.003214 -0.000041 -0.045564 -0.002458 0.000231 -0.000001 11 C -0.030911 0.000751 -0.024854 -0.000008 0.062503 -0.008648 12 C -0.028896 -0.000060 -0.015661 0.000604 -0.015126 0.000681 13 H 0.000264 -0.000015 0.000225 0.000000 -0.022081 -0.000661 14 H 0.000163 0.000000 -0.000168 -0.000007 0.001868 -0.000025 15 O -0.000428 0.000068 0.000190 -0.000003 -0.015571 0.002181 16 O 0.000327 -0.000002 -0.000686 -0.000006 0.000274 -0.000002 17 C -0.000022 0.000002 -0.000070 0.000000 0.001696 -0.000068 18 H 0.000004 0.000000 0.000002 0.000000 -0.000026 -0.000002 19 H 0.000001 0.000000 0.000000 0.000000 -0.000067 -0.000011 20 H -0.000020 0.000000 0.000005 0.000000 -0.000049 0.000007 21 C 0.000591 0.000039 -0.006668 -0.000297 -0.000019 0.000000 22 H -0.001048 -0.000025 -0.000682 0.001169 -0.000052 0.000000 23 H 0.001727 0.000179 0.000900 -0.000028 -0.000299 0.000004 24 H 0.000028 0.000000 0.000192 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.056556 -0.100858 0.000871 0.003214 -0.030911 -0.028896 2 H 0.001901 0.002287 0.000047 -0.000041 0.000751 -0.000060 3 C 0.000495 0.457057 -0.055071 -0.045564 -0.024854 -0.015661 4 H 0.000041 -0.039495 0.001900 -0.002458 -0.000008 0.000604 5 C 0.394391 -0.035051 -0.000294 0.000231 0.062503 -0.015126 6 H -0.022645 0.000244 -0.000021 -0.000001 -0.008648 0.000681 7 H 0.489738 -0.001115 0.005189 -0.000044 -0.026594 -0.003217 8 C -0.001115 5.342743 0.396891 0.391103 -0.011884 0.070656 9 H 0.005189 0.396891 0.477769 -0.023592 -0.004717 -0.016381 10 H -0.000044 0.391103 -0.023592 0.460677 0.000480 -0.004530 11 C -0.026594 -0.011884 -0.004717 0.000480 5.316170 0.298658 12 C -0.003217 0.070656 -0.016381 -0.004530 0.298658 5.116749 13 H -0.001331 0.002133 0.000111 -0.000021 0.369802 -0.065520 14 H -0.000100 -0.013884 -0.001682 -0.000165 -0.063519 0.390195 15 O 0.000438 0.000290 0.000005 -0.000001 0.254419 -0.059151 16 O 0.000007 -0.011421 0.000263 0.000254 -0.062225 0.266134 17 C -0.000044 -0.000024 -0.000003 0.000000 -0.094706 -0.005354 18 H 0.000000 0.000000 0.000000 0.000000 0.004235 -0.000055 19 H 0.000001 0.000001 0.000000 0.000000 -0.004701 -0.000733 20 H 0.000001 0.000020 0.000000 0.000000 -0.008742 0.003913 21 C 0.000003 -0.003916 0.000049 0.000129 -0.001464 -0.064632 22 H -0.000004 0.002447 -0.000025 -0.000071 -0.000210 0.000149 23 H 0.000020 -0.000035 0.000014 0.000018 0.001639 -0.009320 24 H 0.000000 0.000042 0.000001 -0.000006 -0.000060 0.003166 13 14 15 16 17 18 1 C 0.000264 0.000163 -0.000428 0.000327 -0.000022 0.000004 2 H -0.000015 0.000000 0.000068 -0.000002 0.000002 0.000000 3 C 0.000225 -0.000168 0.000190 -0.000686 -0.000070 0.000002 4 H 0.000000 -0.000007 -0.000003 -0.000006 0.000000 0.000000 5 C -0.022081 0.001868 -0.015571 0.000274 0.001696 -0.000026 6 H -0.000661 -0.000025 0.002181 -0.000002 -0.000068 -0.000002 7 H -0.001331 -0.000100 0.000438 0.000007 -0.000044 0.000000 8 C 0.002133 -0.013884 0.000290 -0.011421 -0.000024 0.000000 9 H 0.000111 -0.001682 0.000005 0.000263 -0.000003 0.000000 10 H -0.000021 -0.000165 -0.000001 0.000254 0.000000 0.000000 11 C 0.369802 -0.063519 0.254419 -0.062225 -0.094706 0.004235 12 C -0.065520 0.390195 -0.059151 0.266134 -0.005354 -0.000055 13 H 0.525987 0.001961 -0.035870 0.001317 -0.000997 -0.000129 14 H 0.001961 0.469191 0.001333 -0.030777 0.000030 0.000004 15 O -0.035870 0.001333 8.351791 0.000120 0.220163 -0.024434 16 O 0.001317 -0.030777 0.000120 8.376671 -0.001624 0.000008 17 C -0.000997 0.000030 0.220163 -0.001624 5.088295 0.374570 18 H -0.000129 0.000004 -0.024434 0.000008 0.374570 0.494689 19 H 0.005097 0.000038 -0.032558 0.000061 0.351760 -0.031034 20 H -0.000753 -0.000262 -0.031840 0.009419 0.349021 -0.027978 21 C 0.000018 0.002792 -0.005898 0.215148 0.000210 0.000167 22 H 0.000010 0.000093 0.000181 -0.034603 0.000014 -0.000001 23 H 0.000110 -0.000220 0.017293 -0.028603 -0.002657 -0.000318 24 H 0.000003 -0.000063 0.000048 -0.027735 0.000214 -0.000002 19 20 21 22 23 24 1 C 0.000001 -0.000020 0.000591 -0.001048 0.001727 0.000028 2 H 0.000000 0.000000 0.000039 -0.000025 0.000179 0.000000 3 C 0.000000 0.000005 -0.006668 -0.000682 0.000900 0.000192 4 H 0.000000 0.000000 -0.000297 0.001169 -0.000028 0.000006 5 C -0.000067 -0.000049 -0.000019 -0.000052 -0.000299 0.000000 6 H -0.000011 0.000007 0.000000 0.000000 0.000004 0.000000 7 H 0.000001 0.000001 0.000003 -0.000004 0.000020 0.000000 8 C 0.000001 0.000020 -0.003916 0.002447 -0.000035 0.000042 9 H 0.000000 0.000000 0.000049 -0.000025 0.000014 0.000001 10 H 0.000000 0.000000 0.000129 -0.000071 0.000018 -0.000006 11 C -0.004701 -0.008742 -0.001464 -0.000210 0.001639 -0.000060 12 C -0.000733 0.003913 -0.064632 0.000149 -0.009320 0.003166 13 H 0.005097 -0.000753 0.000018 0.000010 0.000110 0.000003 14 H 0.000038 -0.000262 0.002792 0.000093 -0.000220 -0.000063 15 O -0.032558 -0.031840 -0.005898 0.000181 0.017293 0.000048 16 O 0.000061 0.009419 0.215148 -0.034603 -0.028603 -0.027735 17 C 0.351760 0.349021 0.000210 0.000014 -0.002657 0.000214 18 H -0.031034 -0.027978 0.000167 -0.000001 -0.000318 -0.000002 19 H 0.567618 -0.038872 -0.000016 0.000001 0.000147 0.000001 20 H -0.038872 0.529663 -0.001698 0.000084 -0.000744 -0.000488 21 C -0.000016 -0.001698 5.072928 0.352310 0.342551 0.370067 22 H 0.000001 0.000084 0.352310 0.562420 -0.035764 -0.036579 23 H 0.000147 -0.000744 0.342551 -0.035764 0.499789 -0.024440 24 H 0.000001 -0.000488 0.370067 -0.036579 -0.024440 0.512665 Mulliken atomic charges: 1 1 C -0.244638 2 H 0.225777 3 C -0.243284 4 H 0.220887 5 C -0.415591 6 H 0.234566 7 H 0.219426 8 C -0.448231 9 H 0.218679 10 H 0.220389 11 C 0.034586 12 C 0.137732 13 H 0.220341 14 H 0.243203 15 O -0.642765 16 O -0.672320 17 C -0.280405 18 H 0.210300 19 H 0.183265 20 H 0.219313 21 C -0.272394 22 H 0.190186 23 H 0.238039 24 H 0.202940 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018861 3 C -0.022397 5 C 0.038401 8 C -0.009163 11 C 0.254927 12 C 0.380935 15 O -0.642765 16 O -0.672320 17 C 0.332472 21 C 0.358771 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1474.1586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8069 Y= 0.2168 Z= -0.5374 Tot= 0.9934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0692 YY= -63.5171 ZZ= -57.3864 XY= -3.0506 XZ= -1.3571 YZ= -5.1795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0783 YY= -2.5262 ZZ= 3.6045 XY= -3.0506 XZ= -1.3571 YZ= -5.1795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.4582 YYY= 0.8778 ZZZ= -1.5020 XYY= -0.6791 XXY= -5.2222 XXZ= 0.9469 XZZ= -0.6226 YZZ= -2.5358 YYZ= 4.3110 XYZ= 2.8724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1044.7457 YYYY= -617.0704 ZZZZ= -284.3579 XXXY= -33.4636 XXXZ= -16.3315 YYYX= -13.4278 YYYZ= -14.8548 ZZZX= -4.5608 ZZZY= 3.1942 XXYY= -279.0356 XXZZ= -215.1393 YYZZ= -145.5232 XXYZ= -9.1943 YYXZ= -7.9039 ZZXY= -1.5826 N-N= 5.744932323018D+02 E-N=-2.221113977587D+03 KE= 4.569356882613D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C8H14O2|JL5810|12-Mar-2013|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g||Cyclohexene OMe on ethene TS HF 3-21G optimisation frequency||0,1|C,-1.2242936979,1.4513157969,0.0151180928 |H,-2.2208212168,1.4764147786,-0.3822443783|C,-0.415624935,0.351858667 2,-0.27606691|H,-0.8396048845,-0.4529051525,-0.8468481597|C,-0.6769633 559,2.5996734806,0.5267208514|H,-1.2675916654,3.4935255611,0.584096203 1|H,0.1325020897,2.543937701,1.2278455994|C,0.9408571638,0.3888838424, -0.0963801286|H,1.375731261,0.9636394018,0.6959566195|H,1.5556873757,- 0.4111851114,-0.4644723605|C,0.7063502827,3.1977017724,-1.0029461919|C ,1.5056501504,2.1575827091,-1.4193673817|H,1.1259022151,3.9073950573,- 0.3153145368|H,2.485727883,2.0586159537,-1.0043230434|O,-0.2565321778, 3.7273362151,-1.8953062266|O,1.4626259291,1.6415258599,-2.712951541|C, 0.3230003177,4.5626928754,-2.9318983521|H,-0.4935643651,4.867425407,-3 .5685602927|H,0.7899382219,5.4400026978,-2.4989109636|H,1.0540410117,4 .0059796062,-3.498477724|C,0.2326614803,1.1317648501,-3.2791709145|H,0 .091352553,0.1006500263,-2.992534146|H,-0.6110138179,1.7231670076,-2.9 712099638|H,0.3611251213,1.1898424962,-4.3497571209||Version=EM64W-G09 RevC.01|State=1-A|HF=-458.0839244|RMSD=8.534e-009|RMSF=2.489e-005|Dipo le=0.2026978,0.3247098,-0.0789099|Quadrupole=-1.6827448,1.7365384,-0.0 537936,1.7901655,4.3927733,1.1137994|PG=C01 [X(C8H14O2)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 7 minutes 48.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:31:55 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_OMe_ethene_TS_HF_3_21G_opt_freq.chk ------------------------------------------------------------ Cyclohexene OMe on ethene TS HF 3-21G optimisation frequency ------------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2242936979,1.4513157969,0.0151180928 H,0,-2.2208212168,1.4764147786,-0.3822443783 C,0,-0.415624935,0.3518586672,-0.27606691 H,0,-0.8396048845,-0.4529051525,-0.8468481597 C,0,-0.6769633559,2.5996734806,0.5267208514 H,0,-1.2675916654,3.4935255611,0.5840962031 H,0,0.1325020897,2.543937701,1.2278455994 C,0,0.9408571638,0.3888838424,-0.0963801286 H,0,1.375731261,0.9636394018,0.6959566195 H,0,1.5556873757,-0.4111851114,-0.4644723605 C,0,0.7063502827,3.1977017724,-1.0029461919 C,0,1.5056501504,2.1575827091,-1.4193673817 H,0,1.1259022151,3.9073950573,-0.3153145368 H,0,2.485727883,2.0586159537,-1.0043230434 O,0,-0.2565321778,3.7273362151,-1.8953062266 O,0,1.4626259291,1.6415258599,-2.712951541 C,0,0.3230003177,4.5626928754,-2.9318983521 H,0,-0.4935643651,4.867425407,-3.5685602927 H,0,0.7899382219,5.4400026978,-2.4989109636 H,0,1.0540410117,4.0059796062,-3.498477724 C,0,0.2326614803,1.1317648501,-3.2791709145 H,0,0.091352553,0.1006500263,-2.992534146 H,0,-0.6110138179,1.7231670076,-2.9712099638 H,0,0.3611251213,1.1898424962,-4.3497571209 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3955 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3711 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3688 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0729 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1473 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.3811 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.55 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.3944 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0711 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0741 calculate D2E/DX2 analytically ! ! R14 R(8,12) 2.2798 calculate D2E/DX2 analytically ! ! R15 R(8,14) 2.4493 calculate D2E/DX2 analytically ! ! R16 R(8,23) 3.5289 calculate D2E/DX2 analytically ! ! R17 R(9,12) 2.4325 calculate D2E/DX2 analytically ! ! R18 R(10,12) 2.741 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3763 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0736 calculate D2E/DX2 analytically ! ! R21 R(11,15) 1.4156 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0689 calculate D2E/DX2 analytically ! ! R23 R(12,16) 1.3934 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.452 calculate D2E/DX2 analytically ! ! R25 R(16,21) 1.4468 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R27 R(17,19) 1.0841 calculate D2E/DX2 analytically ! ! R28 R(17,20) 1.0795 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.0795 calculate D2E/DX2 analytically ! ! R30 R(21,23) 1.0754 calculate D2E/DX2 analytically ! ! R31 R(21,24) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.6377 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.2919 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.4223 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.1986 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.7044 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 118.7701 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.8652 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.1157 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 102.9795 calculate D2E/DX2 analytically ! ! A10 A(1,5,13) 129.0703 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 115.0802 calculate D2E/DX2 analytically ! ! A12 A(6,5,13) 88.749 calculate D2E/DX2 analytically ! ! A13 A(7,5,13) 71.8329 calculate D2E/DX2 analytically ! ! A14 A(3,8,9) 120.9282 calculate D2E/DX2 analytically ! ! A15 A(3,8,10) 120.1411 calculate D2E/DX2 analytically ! ! A16 A(3,8,12) 100.9708 calculate D2E/DX2 analytically ! ! A17 A(3,8,14) 126.5006 calculate D2E/DX2 analytically ! ! A18 A(3,8,23) 57.8253 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 114.8863 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 69.6545 calculate D2E/DX2 analytically ! ! A21 A(9,8,23) 125.33 calculate D2E/DX2 analytically ! ! A22 A(10,8,14) 91.1296 calculate D2E/DX2 analytically ! ! A23 A(10,8,23) 104.7256 calculate D2E/DX2 analytically ! ! A24 A(12,8,23) 48.9185 calculate D2E/DX2 analytically ! ! A25 A(14,8,23) 73.5981 calculate D2E/DX2 analytically ! ! A26 A(5,11,12) 112.2838 calculate D2E/DX2 analytically ! ! A27 A(5,11,15) 96.6075 calculate D2E/DX2 analytically ! ! A28 A(6,11,7) 42.8041 calculate D2E/DX2 analytically ! ! A29 A(6,11,12) 136.5144 calculate D2E/DX2 analytically ! ! A30 A(6,11,13) 80.049 calculate D2E/DX2 analytically ! ! A31 A(6,11,15) 79.7695 calculate D2E/DX2 analytically ! ! A32 A(7,11,12) 102.4001 calculate D2E/DX2 analytically ! ! A33 A(7,11,13) 71.1802 calculate D2E/DX2 analytically ! ! A34 A(7,11,15) 121.765 calculate D2E/DX2 analytically ! ! A35 A(12,11,13) 117.8031 calculate D2E/DX2 analytically ! ! A36 A(12,11,15) 119.1472 calculate D2E/DX2 analytically ! ! A37 A(13,11,15) 114.9769 calculate D2E/DX2 analytically ! ! A38 A(8,12,11) 105.4772 calculate D2E/DX2 analytically ! ! A39 A(8,12,16) 104.1086 calculate D2E/DX2 analytically ! ! A40 A(9,12,10) 40.3612 calculate D2E/DX2 analytically ! ! A41 A(9,12,11) 94.4051 calculate D2E/DX2 analytically ! ! A42 A(9,12,14) 70.4805 calculate D2E/DX2 analytically ! ! A43 A(9,12,16) 128.601 calculate D2E/DX2 analytically ! ! A44 A(10,12,11) 127.8403 calculate D2E/DX2 analytically ! ! A45 A(10,12,14) 76.1857 calculate D2E/DX2 analytically ! ! A46 A(10,12,16) 88.6761 calculate D2E/DX2 analytically ! ! A47 A(11,12,14) 119.0114 calculate D2E/DX2 analytically ! ! A48 A(11,12,16) 122.879 calculate D2E/DX2 analytically ! ! A49 A(14,12,16) 110.7622 calculate D2E/DX2 analytically ! ! A50 A(11,15,17) 113.1912 calculate D2E/DX2 analytically ! ! A51 A(12,16,21) 121.3366 calculate D2E/DX2 analytically ! ! A52 A(15,17,18) 106.3549 calculate D2E/DX2 analytically ! ! A53 A(15,17,19) 110.6326 calculate D2E/DX2 analytically ! ! A54 A(15,17,20) 110.3828 calculate D2E/DX2 analytically ! ! A55 A(18,17,19) 109.4496 calculate D2E/DX2 analytically ! ! A56 A(18,17,20) 110.3856 calculate D2E/DX2 analytically ! ! A57 A(19,17,20) 109.5904 calculate D2E/DX2 analytically ! ! A58 A(16,21,22) 110.1151 calculate D2E/DX2 analytically ! ! A59 A(16,21,23) 111.169 calculate D2E/DX2 analytically ! ! A60 A(16,21,24) 105.5405 calculate D2E/DX2 analytically ! ! A61 A(22,21,23) 110.2775 calculate D2E/DX2 analytically ! ! A62 A(22,21,24) 109.2809 calculate D2E/DX2 analytically ! ! A63 A(23,21,24) 110.3459 calculate D2E/DX2 analytically ! ! A64 A(8,23,21) 71.3579 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -3.0719 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 163.6086 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -168.3398 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -1.6592 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 3.9494 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 157.8652 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -104.8662 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,13) -111.7552 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) 169.1218 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -36.9624 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,11) 60.3062 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,13) 53.4172 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,9) 33.0171 calculate D2E/DX2 analytically ! ! D14 D(1,3,8,10) -170.7536 calculate D2E/DX2 analytically ! ! D15 D(1,3,8,12) -57.6771 calculate D2E/DX2 analytically ! ! D16 D(1,3,8,14) -53.4943 calculate D2E/DX2 analytically ! ! D17 D(1,3,8,23) -81.7867 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) -160.376 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,10) -4.1467 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,12) 108.9298 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,14) 113.1126 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,23) 84.8203 calculate D2E/DX2 analytically ! ! D23 D(1,5,11,12) -48.354 calculate D2E/DX2 analytically ! ! D24 D(1,5,11,15) 76.9107 calculate D2E/DX2 analytically ! ! D25 D(3,8,12,11) 53.2451 calculate D2E/DX2 analytically ! ! D26 D(3,8,12,16) -77.3274 calculate D2E/DX2 analytically ! ! D27 D(23,8,12,11) 80.5478 calculate D2E/DX2 analytically ! ! D28 D(23,8,12,16) -50.0246 calculate D2E/DX2 analytically ! ! D29 D(3,8,23,21) -133.7683 calculate D2E/DX2 analytically ! ! D30 D(9,8,23,21) 118.8731 calculate D2E/DX2 analytically ! ! D31 D(10,8,23,21) -17.1505 calculate D2E/DX2 analytically ! ! D32 D(12,8,23,21) 78.3732 calculate D2E/DX2 analytically ! ! D33 D(14,8,23,21) 69.6327 calculate D2E/DX2 analytically ! ! D34 D(5,11,12,8) -3.368 calculate D2E/DX2 analytically ! ! D35 D(5,11,12,9) -27.3166 calculate D2E/DX2 analytically ! ! D36 D(5,11,12,10) -2.5311 calculate D2E/DX2 analytically ! ! D37 D(5,11,12,14) -97.4105 calculate D2E/DX2 analytically ! ! D38 D(5,11,12,16) 115.328 calculate D2E/DX2 analytically ! ! D39 D(6,11,12,8) -8.1354 calculate D2E/DX2 analytically ! ! D40 D(6,11,12,9) -32.084 calculate D2E/DX2 analytically ! ! D41 D(6,11,12,10) -7.2984 calculate D2E/DX2 analytically ! ! D42 D(6,11,12,14) -102.1779 calculate D2E/DX2 analytically ! ! D43 D(6,11,12,16) 110.5607 calculate D2E/DX2 analytically ! ! D44 D(7,11,12,8) 22.5718 calculate D2E/DX2 analytically ! ! D45 D(7,11,12,9) -1.3768 calculate D2E/DX2 analytically ! ! D46 D(7,11,12,10) 23.4088 calculate D2E/DX2 analytically ! ! D47 D(7,11,12,14) -71.4707 calculate D2E/DX2 analytically ! ! D48 D(7,11,12,16) 141.2679 calculate D2E/DX2 analytically ! ! D49 D(13,11,12,8) 97.652 calculate D2E/DX2 analytically ! ! D50 D(13,11,12,9) 73.7034 calculate D2E/DX2 analytically ! ! D51 D(13,11,12,10) 98.4889 calculate D2E/DX2 analytically ! ! D52 D(13,11,12,14) 3.6095 calculate D2E/DX2 analytically ! ! D53 D(13,11,12,16) -143.652 calculate D2E/DX2 analytically ! ! D54 D(15,11,12,8) -115.1403 calculate D2E/DX2 analytically ! ! D55 D(15,11,12,9) -139.0889 calculate D2E/DX2 analytically ! ! D56 D(15,11,12,10) -114.3034 calculate D2E/DX2 analytically ! ! D57 D(15,11,12,14) 150.8172 calculate D2E/DX2 analytically ! ! D58 D(15,11,12,16) 3.5558 calculate D2E/DX2 analytically ! ! D59 D(5,11,15,17) 164.6703 calculate D2E/DX2 analytically ! ! D60 D(6,11,15,17) 146.7494 calculate D2E/DX2 analytically ! ! D61 D(7,11,15,17) 155.3993 calculate D2E/DX2 analytically ! ! D62 D(12,11,15,17) -75.2187 calculate D2E/DX2 analytically ! ! D63 D(13,11,15,17) 72.8773 calculate D2E/DX2 analytically ! ! D64 D(8,12,16,21) 62.4128 calculate D2E/DX2 analytically ! ! D65 D(9,12,16,21) 72.3421 calculate D2E/DX2 analytically ! ! D66 D(10,12,16,21) 78.7681 calculate D2E/DX2 analytically ! ! D67 D(11,12,16,21) -56.9347 calculate D2E/DX2 analytically ! ! D68 D(14,12,16,21) 153.4494 calculate D2E/DX2 analytically ! ! D69 D(11,15,17,18) 177.4994 calculate D2E/DX2 analytically ! ! D70 D(11,15,17,19) -63.7304 calculate D2E/DX2 analytically ! ! D71 D(11,15,17,20) 57.7431 calculate D2E/DX2 analytically ! ! D72 D(12,16,21,22) -85.1679 calculate D2E/DX2 analytically ! ! D73 D(12,16,21,23) 37.3537 calculate D2E/DX2 analytically ! ! D74 D(12,16,21,24) 157.0026 calculate D2E/DX2 analytically ! ! D75 D(16,21,23,8) -59.8339 calculate D2E/DX2 analytically ! ! D76 D(22,21,23,8) 62.5938 calculate D2E/DX2 analytically ! ! D77 D(24,21,23,8) -176.5793 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224294 1.451316 0.015118 2 1 0 -2.220821 1.476415 -0.382244 3 6 0 -0.415625 0.351859 -0.276067 4 1 0 -0.839605 -0.452905 -0.846848 5 6 0 -0.676963 2.599673 0.526721 6 1 0 -1.267592 3.493526 0.584096 7 1 0 0.132502 2.543938 1.227846 8 6 0 0.940857 0.388884 -0.096380 9 1 0 1.375731 0.963639 0.695957 10 1 0 1.555687 -0.411185 -0.464472 11 6 0 0.706350 3.197702 -1.002946 12 6 0 1.505650 2.157583 -1.419367 13 1 0 1.125902 3.907395 -0.315315 14 1 0 2.485728 2.058616 -1.004323 15 8 0 -0.256532 3.727336 -1.895306 16 8 0 1.462626 1.641526 -2.712952 17 6 0 0.323000 4.562693 -2.931898 18 1 0 -0.493564 4.867425 -3.568560 19 1 0 0.789938 5.440003 -2.498911 20 1 0 1.054041 4.005980 -3.498478 21 6 0 0.232661 1.131765 -3.279171 22 1 0 0.091353 0.100650 -2.992534 23 1 0 -0.611014 1.723167 -2.971210 24 1 0 0.361125 1.189842 -4.349757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073123 0.000000 3 C 1.395543 2.129468 0.000000 4 H 2.125330 2.417828 1.073869 0.000000 5 C 1.371143 2.114574 2.401133 3.351325 0.000000 6 H 2.120432 2.431295 3.366868 4.219608 1.072896 7 H 2.122599 3.044688 2.714297 3.772322 1.072342 8 C 2.414347 3.355690 1.368832 2.107571 2.809482 9 H 2.731574 3.789544 2.127924 3.048698 2.630362 10 H 3.380416 4.222773 2.122217 2.425980 3.877172 11 C 2.795301 3.452019 3.144202 3.967528 2.147342 12 C 3.163725 3.927620 2.873860 3.555650 2.957449 13 H 3.415396 4.136992 3.875524 4.812272 2.381068 14 H 3.895168 4.783048 3.444013 4.170177 3.555201 15 O 3.125148 3.348796 3.747145 4.348983 2.704552 16 O 3.833808 4.362023 3.336087 3.628946 3.998921 17 C 4.556281 4.743087 5.032905 5.554756 4.100661 18 H 5.004650 4.963364 5.589001 5.986099 4.684833 19 H 5.127094 5.408787 5.681868 6.333331 4.401559 20 H 4.905351 5.180186 5.088855 5.522562 4.601771 21 C 3.616237 3.811895 3.169726 3.094694 4.179352 22 H 3.549816 3.748665 2.774766 2.403554 4.384129 23 H 3.060747 3.058612 3.030257 3.049665 3.606679 24 H 4.651242 4.742334 4.230899 4.051018 5.181244 6 7 8 9 10 6 H 0.000000 7 H 1.810081 0.000000 8 C 3.870284 2.655423 0.000000 9 H 3.660600 2.079872 1.071101 0.000000 10 H 4.931244 3.690819 1.074066 1.808071 0.000000 11 C 2.550032 2.394398 2.960796 2.885373 3.746384 12 C 3.672803 3.007082 2.279821 2.432483 2.740966 13 H 2.590182 2.286308 3.530169 3.122624 4.342476 14 H 4.320816 3.279601 2.449284 2.306950 2.693758 15 O 2.687814 3.362418 3.976825 4.125160 4.739070 16 O 4.664174 4.255991 2.947508 3.476742 3.045971 17 C 4.004412 4.627649 5.083561 5.217543 5.687457 18 H 4.441990 5.366196 5.845591 6.076176 6.457439 19 H 4.186542 4.765305 5.595421 5.530656 6.241932 20 H 4.724404 5.032388 4.966937 5.191589 5.382210 21 C 4.770064 4.724136 3.344185 4.139627 3.471832 22 H 5.113768 4.876777 3.031905 3.999918 2.966032 23 H 4.025601 4.342643 3.528918 4.239357 3.941292 24 H 5.683536 5.744170 4.366788 5.151681 4.368719 11 12 13 14 15 11 C 0.000000 12 C 1.376276 0.000000 13 H 1.073557 2.103565 0.000000 14 H 2.112748 1.068929 2.396214 0.000000 15 O 1.415614 2.407474 2.107112 3.331436 0.000000 16 O 2.432644 1.393386 3.316053 2.034727 2.823943 17 C 2.393954 3.077493 2.814352 3.829274 1.451965 18 H 3.287879 3.994889 3.758715 4.831243 2.038570 19 H 2.696815 3.528730 2.688838 4.067342 2.095869 20 H 2.646106 2.818372 3.185500 3.473148 2.089355 21 C 3.110253 2.476221 4.157697 3.333211 2.981842 22 H 3.732079 2.950604 4.767505 3.676907 3.804969 23 H 2.789940 2.660301 3.852468 3.683881 2.302156 24 H 3.918140 3.291450 4.924094 4.057171 3.583951 16 17 18 19 20 16 O 0.000000 17 C 3.143231 0.000000 18 H 3.868485 1.079342 0.000000 19 H 3.863515 1.084058 1.766175 0.000000 20 H 2.524804 1.079519 1.772592 1.767854 0.000000 21 C 1.446815 3.449641 3.816584 4.413647 2.997311 22 H 2.081551 4.468463 4.836950 5.407437 4.053930 23 H 2.091254 2.989454 3.202652 4.000075 2.874309 24 H 2.023970 3.658947 3.855565 4.655467 3.022489 21 22 23 24 21 C 0.000000 22 H 1.079503 0.000000 23 H 1.075353 1.768144 0.000000 24 H 1.079829 1.761014 1.769147 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 1.699535 1.002171 0.910499 2 1 0 1.566161 1.196034 1.957506 3 6 0 2.160080 -0.254855 0.516391 4 1 0 2.411856 -0.965669 1.280948 5 6 0 1.142675 1.856364 -0.006177 6 1 0 0.635481 2.741076 0.327206 7 1 0 1.534343 1.905381 -1.003227 8 6 0 2.044390 -0.690675 -0.776041 9 1 0 2.106353 -0.004389 -1.596059 10 1 0 2.268865 -1.711556 -1.023088 11 6 0 -0.543945 0.746451 -0.737260 12 6 0 -0.209752 -0.542927 -1.083604 13 1 0 -0.647408 1.466262 -1.527002 14 1 0 -0.008978 -0.768828 -2.108917 15 8 0 -1.380648 0.964453 0.383617 16 8 0 -0.716739 -1.659472 -0.421926 17 6 0 -2.774974 0.652177 0.125664 18 1 0 -3.299443 0.812952 1.055213 19 1 0 -3.179274 1.309893 -0.635344 20 1 0 -2.877884 -0.374573 -0.191445 21 6 0 -0.546748 -1.830233 1.004685 22 1 0 0.407446 -2.290327 1.212419 23 1 0 -0.627438 -0.890204 1.520649 24 1 0 -1.338555 -2.496733 1.312662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7356947 1.1730783 0.9069571 Standard basis: 3-21G (6D, 7F) There are 118 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. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 574.4932323018 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_OMe_ethene_TS_HF_3_21G_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (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=25554823. SCF Done: E(RHF) = -458.083924424 A.U. after 1 cycles Convg = 0.1026D-08 -V/T = 2.0025 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 118 NOA= 39 NOB= 39 NVA= 79 NVB= 79 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=25451770. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.03D-13 3.33D-08 XBig12= 3.17D+01 3.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.03D-13 3.33D-08 XBig12= 3.05D+00 3.09D-01. 3 vectors produced by pass 2 Test12= 1.03D-13 3.33D-08 XBig12= 2.45D-01 1.64D-01. 3 vectors produced by pass 3 Test12= 1.03D-13 3.33D-08 XBig12= 8.02D-03 2.85D-02. 3 vectors produced by pass 4 Test12= 1.03D-13 3.33D-08 XBig12= 1.05D-03 1.30D-02. 3 vectors produced by pass 5 Test12= 1.03D-13 3.33D-08 XBig12= 1.07D-04 4.13D-03. 3 vectors produced by pass 6 Test12= 1.03D-13 3.33D-08 XBig12= 6.06D-06 8.35D-04. 3 vectors produced by pass 7 Test12= 1.03D-13 3.33D-08 XBig12= 4.58D-07 1.26D-04. 3 vectors produced by pass 8 Test12= 1.03D-13 3.33D-08 XBig12= 2.75D-08 2.23D-05. 3 vectors produced by pass 9 Test12= 1.03D-13 3.33D-08 XBig12= 5.63D-10 3.73D-06. 3 vectors produced by pass 10 Test12= 1.03D-13 3.33D-08 XBig12= 2.06D-11 9.04D-07. 3 vectors produced by pass 11 Test12= 1.03D-13 3.33D-08 XBig12= 7.98D-13 1.44D-07. Inverted reduced A of dimension 36 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=25452274. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 69 vectors produced by pass 0 Test12= 4.11D-15 1.33D-09 XBig12= 7.88D-02 8.13D-02. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.11D-15 1.33D-09 XBig12= 2.87D-03 1.45D-02. 69 vectors produced by pass 2 Test12= 4.11D-15 1.33D-09 XBig12= 3.58D-05 1.09D-03. 69 vectors produced by pass 3 Test12= 4.11D-15 1.33D-09 XBig12= 3.10D-07 7.36D-05. 69 vectors produced by pass 4 Test12= 4.11D-15 1.33D-09 XBig12= 1.79D-09 4.02D-06. 69 vectors produced by pass 5 Test12= 4.11D-15 1.33D-09 XBig12= 8.70D-12 3.35D-07. 56 vectors produced by pass 6 Test12= 4.11D-15 1.33D-09 XBig12= 3.79D-14 1.88D-08. Inverted reduced A of dimension 470 with in-core refinement. Isotropic polarizability for W= 0.000000 86.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (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 -- -20.45560 -20.45426 -11.23276 -11.21817 -11.20762 Alpha occ. eigenvalues -- -11.20269 -11.17259 -11.16914 -11.16167 -11.15263 Alpha occ. eigenvalues -- -1.37393 -1.34671 -1.09765 -1.02063 -0.97960 Alpha occ. eigenvalues -- -0.93933 -0.90523 -0.85128 -0.76964 -0.71436 Alpha occ. eigenvalues -- -0.69871 -0.67735 -0.64702 -0.63057 -0.60951 Alpha occ. eigenvalues -- -0.60291 -0.60027 -0.58271 -0.56566 -0.55767 Alpha occ. eigenvalues -- -0.50882 -0.50282 -0.49118 -0.48750 -0.46638 Alpha occ. eigenvalues -- -0.43831 -0.40963 -0.30759 -0.27792 Alpha virt. eigenvalues -- 0.13686 0.16955 0.26348 0.27104 0.27898 Alpha virt. eigenvalues -- 0.30696 0.32551 0.32761 0.33262 0.34044 Alpha virt. eigenvalues -- 0.34670 0.35596 0.36310 0.37521 0.38995 Alpha virt. eigenvalues -- 0.39900 0.40624 0.42194 0.44382 0.47574 Alpha virt. eigenvalues -- 0.49796 0.59714 0.60506 0.62036 0.67142 Alpha virt. eigenvalues -- 0.84684 0.85839 0.88723 0.90321 0.91587 Alpha virt. eigenvalues -- 0.96107 0.97145 0.98171 1.00547 1.01866 Alpha virt. eigenvalues -- 1.04305 1.05818 1.07888 1.09668 1.12438 Alpha virt. eigenvalues -- 1.14173 1.18899 1.21667 1.23288 1.23821 Alpha virt. eigenvalues -- 1.29860 1.30391 1.31527 1.33086 1.33248 Alpha virt. eigenvalues -- 1.33499 1.35792 1.38554 1.39805 1.39996 Alpha virt. eigenvalues -- 1.41877 1.43860 1.44784 1.47075 1.50634 Alpha virt. eigenvalues -- 1.58876 1.60629 1.66244 1.75188 1.84215 Alpha virt. eigenvalues -- 1.88231 1.99677 2.02510 2.06969 2.08172 Alpha virt. eigenvalues -- 2.10383 2.14147 2.26931 2.33796 2.40124 Alpha virt. eigenvalues -- 2.48140 2.84879 3.46042 3.60827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248886 0.406428 0.420778 -0.038502 0.460892 -0.042295 2 H 0.406428 0.442018 -0.038918 -0.001564 -0.036467 -0.002404 3 C 0.420778 -0.038918 5.247858 0.405835 -0.105307 0.003395 4 H -0.038502 -0.001564 0.405835 0.449398 0.002572 -0.000043 5 C 0.460892 -0.036467 -0.105307 0.002572 5.334425 0.387149 6 H -0.042295 -0.002404 0.003395 -0.000043 0.387149 0.448598 7 H -0.056556 0.001901 0.000495 0.000041 0.394391 -0.022645 8 C -0.100858 0.002287 0.457057 -0.039495 -0.035051 0.000244 9 H 0.000871 0.000047 -0.055071 0.001900 -0.000294 -0.000021 10 H 0.003214 -0.000041 -0.045564 -0.002458 0.000231 -0.000001 11 C -0.030911 0.000751 -0.024854 -0.000008 0.062503 -0.008648 12 C -0.028896 -0.000060 -0.015661 0.000604 -0.015126 0.000681 13 H 0.000264 -0.000015 0.000225 0.000000 -0.022081 -0.000661 14 H 0.000163 0.000000 -0.000168 -0.000007 0.001868 -0.000025 15 O -0.000428 0.000068 0.000190 -0.000003 -0.015571 0.002181 16 O 0.000327 -0.000002 -0.000686 -0.000006 0.000274 -0.000002 17 C -0.000022 0.000002 -0.000070 0.000000 0.001696 -0.000068 18 H 0.000004 0.000000 0.000002 0.000000 -0.000026 -0.000002 19 H 0.000001 0.000000 0.000000 0.000000 -0.000067 -0.000011 20 H -0.000020 0.000000 0.000005 0.000000 -0.000049 0.000007 21 C 0.000591 0.000039 -0.006668 -0.000297 -0.000019 0.000000 22 H -0.001048 -0.000025 -0.000682 0.001169 -0.000052 0.000000 23 H 0.001727 0.000179 0.000900 -0.000028 -0.000299 0.000004 24 H 0.000028 0.000000 0.000192 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.056556 -0.100858 0.000871 0.003214 -0.030911 -0.028896 2 H 0.001901 0.002287 0.000047 -0.000041 0.000751 -0.000060 3 C 0.000495 0.457057 -0.055071 -0.045564 -0.024854 -0.015661 4 H 0.000041 -0.039495 0.001900 -0.002458 -0.000008 0.000604 5 C 0.394391 -0.035051 -0.000294 0.000231 0.062503 -0.015126 6 H -0.022645 0.000244 -0.000021 -0.000001 -0.008648 0.000681 7 H 0.489738 -0.001115 0.005189 -0.000044 -0.026594 -0.003217 8 C -0.001115 5.342743 0.396891 0.391103 -0.011884 0.070656 9 H 0.005189 0.396891 0.477769 -0.023592 -0.004717 -0.016381 10 H -0.000044 0.391103 -0.023592 0.460677 0.000480 -0.004530 11 C -0.026594 -0.011884 -0.004717 0.000480 5.316170 0.298658 12 C -0.003217 0.070656 -0.016381 -0.004530 0.298658 5.116749 13 H -0.001331 0.002133 0.000111 -0.000021 0.369802 -0.065520 14 H -0.000100 -0.013884 -0.001682 -0.000165 -0.063519 0.390195 15 O 0.000438 0.000290 0.000005 -0.000001 0.254419 -0.059151 16 O 0.000007 -0.011421 0.000263 0.000254 -0.062225 0.266134 17 C -0.000044 -0.000024 -0.000003 0.000000 -0.094706 -0.005354 18 H 0.000000 0.000000 0.000000 0.000000 0.004235 -0.000055 19 H 0.000001 0.000001 0.000000 0.000000 -0.004701 -0.000733 20 H 0.000001 0.000020 0.000000 0.000000 -0.008742 0.003913 21 C 0.000003 -0.003916 0.000049 0.000129 -0.001464 -0.064632 22 H -0.000004 0.002447 -0.000025 -0.000071 -0.000210 0.000149 23 H 0.000020 -0.000035 0.000014 0.000018 0.001639 -0.009320 24 H 0.000000 0.000042 0.000001 -0.000006 -0.000060 0.003166 13 14 15 16 17 18 1 C 0.000264 0.000163 -0.000428 0.000327 -0.000022 0.000004 2 H -0.000015 0.000000 0.000068 -0.000002 0.000002 0.000000 3 C 0.000225 -0.000168 0.000190 -0.000686 -0.000070 0.000002 4 H 0.000000 -0.000007 -0.000003 -0.000006 0.000000 0.000000 5 C -0.022081 0.001868 -0.015571 0.000274 0.001696 -0.000026 6 H -0.000661 -0.000025 0.002181 -0.000002 -0.000068 -0.000002 7 H -0.001331 -0.000100 0.000438 0.000007 -0.000044 0.000000 8 C 0.002133 -0.013884 0.000290 -0.011421 -0.000024 0.000000 9 H 0.000111 -0.001682 0.000005 0.000263 -0.000003 0.000000 10 H -0.000021 -0.000165 -0.000001 0.000254 0.000000 0.000000 11 C 0.369802 -0.063519 0.254419 -0.062225 -0.094706 0.004235 12 C -0.065520 0.390195 -0.059151 0.266134 -0.005354 -0.000055 13 H 0.525987 0.001961 -0.035870 0.001317 -0.000997 -0.000129 14 H 0.001961 0.469191 0.001333 -0.030777 0.000030 0.000004 15 O -0.035870 0.001333 8.351791 0.000120 0.220163 -0.024434 16 O 0.001317 -0.030777 0.000120 8.376671 -0.001624 0.000008 17 C -0.000997 0.000030 0.220163 -0.001624 5.088295 0.374570 18 H -0.000129 0.000004 -0.024434 0.000008 0.374570 0.494689 19 H 0.005097 0.000038 -0.032558 0.000061 0.351760 -0.031034 20 H -0.000753 -0.000262 -0.031840 0.009419 0.349021 -0.027978 21 C 0.000018 0.002792 -0.005898 0.215148 0.000210 0.000167 22 H 0.000010 0.000093 0.000181 -0.034603 0.000014 -0.000001 23 H 0.000110 -0.000220 0.017293 -0.028603 -0.002657 -0.000318 24 H 0.000003 -0.000063 0.000048 -0.027735 0.000214 -0.000002 19 20 21 22 23 24 1 C 0.000001 -0.000020 0.000591 -0.001048 0.001727 0.000028 2 H 0.000000 0.000000 0.000039 -0.000025 0.000179 0.000000 3 C 0.000000 0.000005 -0.006668 -0.000682 0.000900 0.000192 4 H 0.000000 0.000000 -0.000297 0.001169 -0.000028 0.000006 5 C -0.000067 -0.000049 -0.000019 -0.000052 -0.000299 0.000000 6 H -0.000011 0.000007 0.000000 0.000000 0.000004 0.000000 7 H 0.000001 0.000001 0.000003 -0.000004 0.000020 0.000000 8 C 0.000001 0.000020 -0.003916 0.002447 -0.000035 0.000042 9 H 0.000000 0.000000 0.000049 -0.000025 0.000014 0.000001 10 H 0.000000 0.000000 0.000129 -0.000071 0.000018 -0.000006 11 C -0.004701 -0.008742 -0.001464 -0.000210 0.001639 -0.000060 12 C -0.000733 0.003913 -0.064632 0.000149 -0.009320 0.003166 13 H 0.005097 -0.000753 0.000018 0.000010 0.000110 0.000003 14 H 0.000038 -0.000262 0.002792 0.000093 -0.000220 -0.000063 15 O -0.032558 -0.031840 -0.005898 0.000181 0.017293 0.000048 16 O 0.000061 0.009419 0.215148 -0.034603 -0.028603 -0.027735 17 C 0.351760 0.349021 0.000210 0.000014 -0.002657 0.000214 18 H -0.031034 -0.027978 0.000167 -0.000001 -0.000318 -0.000002 19 H 0.567618 -0.038872 -0.000016 0.000001 0.000147 0.000001 20 H -0.038872 0.529663 -0.001698 0.000084 -0.000744 -0.000488 21 C -0.000016 -0.001698 5.072928 0.352310 0.342551 0.370067 22 H 0.000001 0.000084 0.352310 0.562420 -0.035764 -0.036579 23 H 0.000147 -0.000744 0.342551 -0.035764 0.499789 -0.024440 24 H 0.000001 -0.000488 0.370067 -0.036579 -0.024440 0.512665 Mulliken atomic charges: 1 1 C -0.244638 2 H 0.225777 3 C -0.243284 4 H 0.220887 5 C -0.415591 6 H 0.234566 7 H 0.219426 8 C -0.448231 9 H 0.218679 10 H 0.220389 11 C 0.034586 12 C 0.137732 13 H 0.220341 14 H 0.243203 15 O -0.642765 16 O -0.672320 17 C -0.280405 18 H 0.210300 19 H 0.183265 20 H 0.219313 21 C -0.272394 22 H 0.190186 23 H 0.238039 24 H 0.202940 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018861 3 C -0.022397 5 C 0.038401 8 C -0.009163 11 C 0.254927 12 C 0.380935 15 O -0.642765 16 O -0.672320 17 C 0.332472 21 C 0.358771 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.209264 2 H 0.040875 3 C -0.027472 4 H 0.033043 5 C 0.150629 6 H 0.037752 7 H -0.009489 8 C -0.005098 9 H 0.006680 10 H 0.023226 11 C 0.190169 12 C 0.459923 13 H -0.011402 14 H 0.000315 15 O -0.714939 16 O -0.800476 17 C 0.513488 18 H -0.022657 19 H -0.061480 20 H -0.007332 21 C 0.439226 22 H -0.032532 23 H 0.023500 24 H -0.016687 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.168389 2 H 0.000000 3 C 0.005570 4 H 0.000000 5 C 0.178893 6 H 0.000000 7 H 0.000000 8 C 0.024808 9 H 0.000000 10 H 0.000000 11 C 0.178767 12 C 0.460238 13 H 0.000000 14 H 0.000000 15 O -0.714939 16 O -0.800476 17 C 0.422020 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.413507 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1474.1586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8069 Y= 0.2168 Z= -0.5374 Tot= 0.9934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0692 YY= -63.5171 ZZ= -57.3864 XY= -3.0506 XZ= -1.3571 YZ= -5.1795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0783 YY= -2.5262 ZZ= 3.6045 XY= -3.0506 XZ= -1.3571 YZ= -5.1795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.4582 YYY= 0.8778 ZZZ= -1.5020 XYY= -0.6791 XXY= -5.2222 XXZ= 0.9469 XZZ= -0.6226 YZZ= -2.5358 YYZ= 4.3110 XYZ= 2.8724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1044.7457 YYYY= -617.0704 ZZZZ= -284.3579 XXXY= -33.4636 XXXZ= -16.3315 YYYX= -13.4278 YYYZ= -14.8548 ZZZX= -4.5608 ZZZY= 3.1942 XXYY= -279.0356 XXZZ= -215.1393 YYZZ= -145.5232 XXYZ= -9.1943 YYXZ= -7.9039 ZZXY= -1.5826 N-N= 5.744932323018D+02 E-N=-2.221113977925D+03 KE= 4.569356884174D+02 Exact polarizability: 90.685 -5.857 89.151 4.206 1.723 78.573 Approx polarizability: 76.745 -6.050 86.345 8.948 6.511 78.477 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -881.4883 0.0007 0.0007 0.0010 1.4239 2.7761 Low frequencies --- 3.4215 64.8115 130.0082 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -881.4883 64.8113 130.0082 Red. masses -- 6.3536 3.3748 2.9079 Frc consts -- 2.9087 0.0084 0.0290 IR Inten -- 2.6935 0.2428 6.4412 Raman Activ -- 272.1152 1.6733 0.6291 Depolar (P) -- 0.4320 0.7461 0.3750 Depolar (U) -- 0.6034 0.8546 0.5455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 -0.02 0.04 -0.14 0.04 0.02 -0.03 0.01 2 1 -0.20 -0.08 -0.01 0.07 -0.27 0.08 0.02 -0.03 0.01 3 6 0.03 -0.08 -0.08 0.08 -0.06 -0.13 -0.04 -0.05 0.02 4 1 -0.11 -0.05 0.00 0.17 -0.14 -0.23 -0.10 -0.07 0.02 5 6 0.27 0.15 0.16 -0.04 -0.05 0.17 0.08 0.01 0.01 6 1 0.05 0.05 0.05 -0.09 -0.12 0.30 0.12 0.03 0.01 7 1 -0.20 -0.17 -0.03 -0.06 0.11 0.17 0.08 -0.02 0.01 8 6 0.29 -0.01 0.09 0.03 0.08 -0.17 -0.04 -0.04 0.01 9 1 -0.30 -0.04 0.04 -0.07 0.18 -0.10 0.02 -0.04 0.02 10 1 0.10 -0.03 0.02 0.07 0.12 -0.31 -0.10 -0.05 0.02 11 6 -0.26 -0.21 -0.14 0.00 -0.01 0.01 0.01 0.07 -0.04 12 6 -0.33 0.07 -0.05 0.00 -0.02 0.04 0.00 0.07 -0.03 13 1 0.34 0.14 0.13 0.05 -0.02 -0.01 0.06 0.08 -0.03 14 1 0.32 0.00 0.10 -0.04 -0.06 0.04 0.00 0.04 -0.02 15 8 0.01 0.01 -0.01 -0.08 0.03 -0.05 0.00 0.07 -0.06 16 8 0.03 -0.02 0.00 0.06 0.00 0.10 -0.06 0.10 0.00 17 6 -0.01 0.01 0.02 -0.06 0.00 -0.15 0.05 -0.30 0.05 18 1 -0.01 0.01 0.02 -0.14 0.06 -0.20 0.08 -0.36 0.08 19 1 -0.01 0.00 0.01 0.00 -0.06 -0.23 -0.16 -0.47 0.03 20 1 0.00 0.01 0.02 -0.02 -0.03 -0.08 0.30 -0.35 0.15 21 6 0.00 0.00 0.00 0.00 0.13 0.13 -0.02 0.12 0.00 22 1 -0.01 -0.01 0.03 0.00 0.16 0.21 -0.08 -0.03 -0.03 23 1 -0.01 0.01 -0.01 -0.03 0.18 0.04 0.16 0.15 -0.02 24 1 -0.01 0.01 0.01 0.00 0.15 0.16 -0.11 0.27 0.07 4 5 6 A A A Frequencies -- 157.7806 168.1602 197.7614 Red. masses -- 3.1792 2.9568 1.2703 Frc consts -- 0.0466 0.0493 0.0293 IR Inten -- 12.3105 0.5905 4.5098 Raman Activ -- 1.0917 3.0901 0.3979 Depolar (P) -- 0.6948 0.6342 0.6110 Depolar (U) -- 0.8199 0.7762 0.7585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.00 0.20 0.09 -0.05 0.01 0.01 -0.01 2 1 -0.16 -0.05 0.00 0.34 0.15 -0.05 0.02 0.02 -0.01 3 6 -0.05 0.00 -0.02 0.11 0.05 -0.03 -0.02 -0.01 0.00 4 1 -0.08 -0.03 -0.03 0.15 0.08 -0.01 -0.05 -0.01 0.00 5 6 -0.05 0.00 -0.01 0.10 0.05 -0.03 0.02 0.01 -0.01 6 1 -0.09 -0.03 -0.02 0.18 0.09 -0.01 0.05 0.03 -0.01 7 1 0.01 0.03 0.01 -0.03 -0.01 -0.08 0.00 -0.01 -0.02 8 6 0.04 0.06 -0.04 -0.02 -0.01 0.00 -0.02 -0.01 0.00 9 1 0.06 0.09 -0.01 -0.02 -0.05 -0.03 0.02 -0.01 0.00 10 1 0.06 0.07 -0.07 -0.09 -0.04 0.03 -0.04 -0.01 0.00 11 6 0.02 -0.03 -0.04 -0.01 0.01 0.10 -0.01 -0.01 0.00 12 6 0.05 -0.03 -0.03 0.01 0.03 0.07 0.02 0.01 -0.01 13 1 -0.02 -0.06 -0.06 -0.01 0.03 0.12 -0.04 0.02 0.03 14 1 0.03 -0.02 -0.04 0.02 0.08 0.06 0.02 0.00 -0.01 15 8 0.08 0.02 0.00 -0.08 -0.04 0.07 0.00 -0.10 0.03 16 8 0.18 -0.10 -0.06 -0.01 -0.02 -0.02 0.02 0.02 0.01 17 6 0.06 0.00 0.16 -0.05 -0.09 -0.09 -0.02 0.01 -0.03 18 1 0.17 0.00 0.22 -0.14 -0.17 -0.13 0.04 -0.44 0.08 19 1 -0.03 -0.01 0.20 0.00 -0.05 -0.08 -0.07 0.38 0.32 20 1 0.03 0.00 0.17 0.03 -0.07 -0.17 -0.03 0.16 -0.51 21 6 -0.25 0.09 0.02 -0.21 -0.04 0.00 0.00 0.07 0.02 22 1 -0.29 0.15 0.36 -0.13 0.20 0.14 -0.11 -0.17 0.02 23 1 -0.43 0.15 -0.12 -0.53 -0.08 0.02 0.24 0.11 -0.04 24 1 -0.32 0.10 -0.13 -0.09 -0.25 -0.17 -0.16 0.29 0.08 7 8 9 A A A Frequencies -- 212.6300 231.7431 247.2078 Red. masses -- 3.2046 1.2433 3.9648 Frc consts -- 0.0854 0.0393 0.1428 IR Inten -- 2.1595 1.9686 6.5434 Raman Activ -- 3.7992 1.4253 3.9146 Depolar (P) -- 0.5543 0.5226 0.6563 Depolar (U) -- 0.7132 0.6865 0.7925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.02 -0.03 0.01 -0.01 0.06 0.03 2 1 -0.11 -0.05 0.00 -0.03 -0.03 0.01 -0.03 -0.02 0.05 3 6 0.15 0.06 0.00 -0.04 -0.03 0.00 -0.08 0.06 -0.05 4 1 0.28 0.10 -0.01 -0.06 -0.04 0.00 -0.11 -0.01 -0.11 5 6 -0.14 -0.08 -0.02 0.03 0.00 0.01 0.10 0.18 0.10 6 1 -0.25 -0.14 -0.01 0.04 0.01 0.01 0.05 0.13 0.14 7 1 -0.03 0.03 0.03 0.03 -0.01 0.01 0.08 0.22 0.10 8 6 0.21 0.03 0.00 -0.05 -0.02 0.00 -0.17 0.14 -0.08 9 1 0.02 0.03 -0.01 -0.01 -0.02 0.01 -0.17 0.20 -0.03 10 1 0.40 0.08 0.00 -0.08 -0.03 0.00 -0.16 0.17 -0.16 11 6 0.07 0.00 -0.02 -0.01 0.02 -0.03 0.07 -0.06 -0.08 12 6 -0.05 -0.03 -0.01 0.00 0.01 0.00 0.03 -0.10 0.04 13 1 0.06 -0.02 -0.04 0.02 0.01 -0.05 0.15 -0.09 -0.11 14 1 0.00 -0.09 0.02 -0.01 0.00 0.00 -0.02 -0.19 0.05 15 8 0.06 0.01 -0.02 -0.01 0.05 -0.04 0.11 0.03 -0.08 16 8 -0.22 0.07 0.03 0.04 0.00 0.02 -0.10 -0.04 0.09 17 6 0.07 -0.04 0.02 -0.01 0.00 0.01 0.12 -0.01 -0.04 18 1 0.14 -0.36 0.12 0.07 -0.30 0.11 0.16 -0.14 0.00 19 1 -0.06 0.16 0.26 -0.14 0.17 0.23 0.05 0.05 0.05 20 1 0.12 0.05 -0.27 0.05 0.07 -0.24 0.16 0.02 -0.14 21 6 -0.09 -0.01 0.00 0.06 0.00 0.01 -0.07 -0.20 0.06 22 1 0.00 0.13 -0.10 0.25 0.43 0.05 -0.13 -0.37 -0.01 23 1 -0.19 -0.06 0.07 -0.39 -0.06 0.06 0.08 -0.24 0.16 24 1 0.04 -0.16 0.00 0.35 -0.39 -0.08 -0.16 -0.12 0.02 10 11 12 A A A Frequencies -- 285.1716 306.3622 360.0160 Red. masses -- 3.0853 3.4584 3.5230 Frc consts -- 0.1478 0.1912 0.2690 IR Inten -- 8.1276 6.0912 0.3238 Raman Activ -- 4.0243 3.7215 2.3547 Depolar (P) -- 0.4372 0.7321 0.4973 Depolar (U) -- 0.6084 0.8454 0.6642 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.01 -0.13 -0.05 -0.07 0.00 0.04 0.00 2 1 0.19 0.05 0.02 -0.28 -0.06 -0.09 0.06 0.03 0.02 3 6 0.11 0.02 0.02 -0.10 -0.05 -0.04 0.01 0.04 -0.01 4 1 0.18 0.04 0.02 -0.23 -0.08 -0.02 0.10 0.09 0.01 5 6 -0.03 -0.05 0.02 0.00 -0.03 -0.13 -0.10 0.02 0.05 6 1 -0.05 -0.06 0.05 0.06 0.02 -0.19 -0.19 -0.05 0.09 7 1 -0.07 -0.02 0.01 0.05 -0.09 -0.11 -0.12 0.08 0.04 8 6 0.01 -0.02 0.03 0.14 0.00 -0.06 -0.09 -0.06 0.04 9 1 0.00 -0.03 0.02 0.14 0.02 -0.05 -0.20 -0.13 -0.03 10 1 0.01 -0.02 0.04 0.15 0.00 -0.07 -0.11 -0.08 0.11 11 6 -0.03 0.00 -0.02 0.00 0.10 0.10 0.02 -0.03 0.10 12 6 0.02 -0.02 0.05 -0.04 0.10 0.09 -0.17 -0.05 -0.01 13 1 0.07 -0.09 -0.11 -0.07 0.05 0.07 0.01 -0.06 0.07 14 1 0.05 0.01 0.04 -0.06 0.13 0.08 -0.22 0.05 -0.05 15 8 -0.11 0.23 -0.12 -0.02 0.13 0.10 0.08 0.14 0.11 16 8 0.06 -0.09 -0.03 0.11 0.03 0.07 0.00 -0.17 -0.09 17 6 -0.11 0.03 0.08 0.05 -0.04 -0.11 0.16 -0.02 -0.11 18 1 0.06 -0.24 0.22 -0.12 -0.21 -0.18 -0.04 -0.24 -0.19 19 1 -0.38 0.10 0.29 0.08 -0.02 -0.11 0.20 0.01 -0.11 20 1 0.00 0.06 -0.07 0.25 -0.02 -0.23 0.38 0.00 -0.27 21 6 0.00 -0.11 -0.04 -0.02 -0.17 0.06 0.05 0.09 -0.05 22 1 -0.14 -0.41 -0.04 -0.11 -0.35 0.07 0.07 0.14 -0.03 23 1 0.31 -0.07 -0.05 0.08 -0.22 0.18 0.09 0.20 -0.25 24 1 -0.21 0.16 0.01 -0.16 -0.08 -0.09 0.07 0.16 0.14 13 14 15 A A A Frequencies -- 416.2815 488.8205 562.2316 Red. masses -- 2.5657 3.6415 2.2289 Frc consts -- 0.2620 0.5127 0.4151 IR Inten -- 2.2686 9.7476 3.0030 Raman Activ -- 4.5391 9.1928 3.9847 Depolar (P) -- 0.7292 0.5935 0.5104 Depolar (U) -- 0.8434 0.7449 0.6758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.08 -0.08 -0.01 -0.07 0.18 0.06 -0.04 2 1 -0.05 0.10 0.05 -0.27 -0.16 -0.06 0.46 0.21 -0.03 3 6 -0.02 -0.01 0.07 -0.09 0.01 -0.07 -0.17 -0.09 0.04 4 1 0.02 -0.09 -0.02 -0.30 -0.01 -0.02 -0.50 -0.17 0.08 5 6 0.15 -0.11 -0.11 0.08 0.19 0.02 -0.11 -0.02 0.02 6 1 0.29 0.05 -0.34 0.06 0.14 0.13 -0.02 -0.02 0.16 7 1 0.23 -0.36 -0.09 0.11 0.31 0.03 -0.33 0.04 -0.06 8 6 -0.01 0.22 -0.01 0.13 -0.08 -0.07 0.11 0.06 -0.01 9 1 -0.09 0.40 0.13 0.28 -0.16 -0.13 0.35 0.20 0.11 10 1 0.16 0.31 -0.25 0.16 -0.11 0.07 -0.02 0.06 -0.12 11 6 0.01 -0.04 0.06 0.11 -0.07 0.14 0.01 -0.01 0.00 12 6 -0.04 -0.05 0.01 0.16 -0.08 0.10 -0.03 -0.02 -0.02 13 1 0.03 -0.05 0.04 0.19 -0.11 0.09 -0.03 -0.04 -0.03 14 1 -0.04 -0.01 0.00 0.17 0.01 0.08 0.00 -0.03 -0.01 15 8 -0.03 0.03 0.02 -0.08 0.05 0.02 0.01 0.01 -0.01 16 8 -0.06 -0.08 -0.04 -0.12 -0.09 -0.06 -0.03 -0.01 0.00 17 6 -0.03 0.00 0.00 -0.09 0.00 0.03 0.02 0.00 0.00 18 1 -0.04 -0.04 0.00 -0.05 -0.01 0.06 0.03 0.00 0.01 19 1 -0.04 0.00 0.01 -0.14 0.00 0.06 0.00 0.00 0.01 20 1 0.00 0.00 -0.02 -0.08 0.00 0.04 0.02 0.00 0.00 21 6 0.02 0.05 -0.02 0.03 0.07 -0.05 0.01 0.00 0.01 22 1 0.06 0.12 -0.05 0.08 0.18 -0.09 0.03 0.04 -0.01 23 1 0.02 0.11 -0.13 0.03 0.15 -0.19 -0.02 0.00 0.00 24 1 0.07 0.05 0.10 0.11 0.08 0.15 0.05 -0.03 0.03 16 17 18 A A A Frequencies -- 659.6617 695.6189 778.8782 Red. masses -- 2.5367 2.8351 1.6932 Frc consts -- 0.6504 0.8083 0.6052 IR Inten -- 2.9894 7.7219 47.7184 Raman Activ -- 12.8164 24.0772 48.7092 Depolar (P) -- 0.3982 0.2887 0.1079 Depolar (U) -- 0.5696 0.4481 0.1948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.17 0.01 -0.05 -0.10 0.02 0.05 -0.03 2 1 0.16 0.03 0.19 -0.19 -0.05 -0.12 -0.28 -0.08 -0.04 3 6 -0.09 0.13 -0.09 0.04 -0.07 0.09 0.01 -0.01 -0.03 4 1 -0.13 0.05 -0.15 0.10 0.01 0.14 -0.22 -0.07 -0.01 5 6 0.02 -0.06 0.04 0.03 0.10 -0.05 -0.02 -0.06 -0.02 6 1 0.13 0.12 -0.26 -0.02 -0.03 0.25 -0.36 -0.23 -0.10 7 1 0.21 -0.35 0.10 0.18 0.54 0.02 -0.10 -0.07 -0.05 8 6 0.05 -0.04 -0.08 0.01 0.00 0.06 -0.05 0.03 0.02 9 1 0.16 -0.34 -0.32 -0.12 0.18 0.20 -0.19 0.04 0.02 10 1 0.05 -0.14 0.31 0.13 0.09 -0.15 -0.37 -0.02 -0.05 11 6 0.13 0.06 0.04 0.18 0.14 0.04 0.10 -0.10 0.11 12 6 -0.13 -0.01 -0.06 -0.20 0.01 -0.07 -0.04 0.01 0.04 13 1 0.13 0.04 0.02 0.08 0.08 -0.01 0.52 0.04 0.20 14 1 -0.24 -0.03 -0.08 -0.36 0.00 -0.10 0.27 0.04 0.10 15 8 -0.02 -0.04 -0.05 -0.03 -0.06 -0.06 0.00 -0.01 -0.04 16 8 0.03 -0.02 0.01 0.04 -0.06 0.01 0.04 0.08 0.01 17 6 -0.04 -0.01 0.01 -0.06 -0.01 0.01 -0.01 0.00 0.00 18 1 0.06 0.03 0.06 0.07 0.05 0.08 0.07 0.01 0.04 19 1 -0.09 0.00 0.04 -0.12 0.00 0.05 -0.05 0.00 0.03 20 1 -0.12 -0.01 0.05 -0.19 -0.02 0.06 -0.04 -0.01 0.02 21 6 0.00 -0.02 0.03 0.00 -0.03 0.05 0.00 0.02 -0.04 22 1 0.00 -0.03 0.03 0.00 -0.03 0.06 -0.01 -0.01 -0.04 23 1 0.00 -0.02 0.03 0.01 -0.01 0.01 -0.01 -0.03 0.04 24 1 -0.01 -0.02 0.01 -0.01 -0.01 0.05 -0.01 0.00 -0.11 19 20 21 A A A Frequencies -- 788.8572 816.8877 875.5613 Red. masses -- 1.3482 3.4632 1.5437 Frc consts -- 0.4943 1.3616 0.6972 IR Inten -- 25.3036 19.4642 14.5820 Raman Activ -- 15.8860 15.8783 3.6044 Depolar (P) -- 0.3887 0.2715 0.6545 Depolar (U) -- 0.5598 0.4271 0.7912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 -0.04 -0.01 -0.02 0.12 0.06 0.05 2 1 0.39 0.21 -0.01 0.07 0.02 -0.01 -0.23 -0.12 0.04 3 6 -0.09 -0.04 -0.01 0.01 -0.01 -0.03 -0.10 0.00 -0.02 4 1 0.39 0.11 -0.03 0.01 -0.02 -0.04 0.00 0.00 -0.05 5 6 -0.03 0.03 0.02 -0.05 -0.03 0.01 0.04 -0.04 -0.02 6 1 0.19 0.16 -0.01 0.12 0.09 -0.05 -0.46 -0.33 -0.03 7 1 -0.17 -0.14 -0.04 -0.16 -0.20 -0.04 0.27 0.25 0.07 8 6 -0.02 -0.05 0.01 0.01 0.01 0.00 -0.01 -0.04 -0.01 9 1 -0.42 0.05 0.07 -0.11 0.00 -0.01 -0.31 -0.03 -0.01 10 1 0.49 0.09 -0.11 -0.22 -0.03 -0.04 0.50 0.07 0.00 11 6 0.05 -0.04 0.05 -0.04 0.18 -0.01 -0.03 0.04 -0.05 12 6 0.00 -0.01 0.03 -0.03 0.17 0.25 0.00 0.01 0.08 13 1 0.16 -0.02 0.05 0.12 0.21 -0.01 -0.17 -0.04 -0.12 14 1 0.08 0.00 0.04 0.43 0.23 0.34 0.08 -0.02 0.11 15 8 0.00 0.00 -0.03 0.03 -0.11 -0.14 0.00 -0.01 0.02 16 8 0.03 0.05 0.01 -0.05 -0.15 -0.05 0.01 0.00 0.00 17 6 0.01 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 18 1 0.05 0.01 0.02 0.25 0.10 0.06 -0.04 -0.01 -0.02 19 1 -0.02 0.00 0.01 0.04 0.02 0.04 0.02 0.00 -0.01 20 1 -0.02 0.00 0.01 -0.08 0.00 0.04 -0.01 0.00 -0.01 21 6 0.00 0.01 -0.03 0.01 -0.01 0.03 0.00 0.01 -0.03 22 1 -0.01 -0.01 -0.03 0.05 0.09 0.02 0.01 0.02 -0.05 23 1 0.00 -0.01 0.02 0.03 0.11 -0.18 0.01 0.02 -0.06 24 1 -0.02 0.01 -0.09 0.05 0.04 0.26 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 927.9228 1001.9306 1046.6849 Red. masses -- 2.5218 2.9021 1.7258 Frc consts -- 1.2794 1.7165 1.1140 IR Inten -- 18.2168 20.8592 11.9506 Raman Activ -- 6.3965 9.2479 10.1949 Depolar (P) -- 0.6698 0.4484 0.1797 Depolar (U) -- 0.8022 0.6191 0.3047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.04 0.00 0.00 -0.02 -0.11 -0.08 2 1 -0.03 -0.04 0.01 0.18 0.07 0.01 0.20 0.09 -0.10 3 6 0.04 0.01 0.02 0.02 -0.02 -0.01 -0.06 0.10 -0.02 4 1 -0.11 -0.04 0.02 -0.02 -0.03 -0.01 0.05 0.08 -0.08 5 6 0.01 0.02 0.00 -0.04 0.01 0.01 0.07 -0.10 -0.01 6 1 0.19 0.10 0.07 0.14 0.13 -0.04 0.12 -0.25 0.46 7 1 0.04 0.08 0.01 0.04 -0.05 0.03 -0.08 0.28 -0.05 8 6 0.02 0.02 -0.01 0.03 0.01 0.00 -0.03 0.11 0.05 9 1 0.18 -0.03 -0.04 -0.14 0.03 0.01 0.15 -0.20 -0.19 10 1 -0.11 -0.03 0.06 -0.37 -0.06 -0.08 0.12 0.02 0.55 11 6 -0.04 -0.04 0.05 0.13 0.08 -0.18 -0.01 0.00 -0.01 12 6 -0.10 -0.06 0.18 -0.06 -0.06 0.09 -0.03 -0.01 0.01 13 1 -0.40 -0.40 -0.24 0.08 -0.02 -0.28 0.17 0.09 0.06 14 1 -0.47 -0.05 0.11 0.38 -0.34 0.25 0.16 -0.04 0.06 15 8 -0.02 -0.03 -0.08 0.10 0.03 0.14 0.01 0.00 0.01 16 8 0.06 0.07 0.08 0.03 0.00 0.05 0.01 0.00 0.01 17 6 0.08 0.00 0.00 -0.19 -0.04 0.00 -0.01 0.00 0.00 18 1 0.16 0.04 0.04 -0.34 -0.07 -0.08 -0.02 -0.01 -0.01 19 1 0.03 0.02 0.03 -0.04 -0.02 -0.05 0.01 0.00 -0.01 20 1 -0.05 0.01 0.01 -0.08 -0.03 -0.05 0.01 0.00 0.00 21 6 -0.02 0.05 -0.21 -0.01 0.01 -0.11 0.00 0.00 -0.02 22 1 -0.02 0.03 -0.20 0.00 0.03 -0.12 0.00 0.00 -0.01 23 1 0.01 0.00 -0.10 0.01 0.03 -0.14 0.00 0.00 -0.01 24 1 0.00 0.03 -0.21 0.01 0.01 -0.05 0.00 0.00 -0.02 25 26 27 A A A Frequencies -- 1084.6646 1101.1733 1118.3623 Red. masses -- 1.2517 1.5800 1.5950 Frc consts -- 0.8677 1.1288 1.1753 IR Inten -- 4.9808 74.2814 67.6652 Raman Activ -- 2.5772 8.3360 5.3269 Depolar (P) -- 0.0354 0.6805 0.7184 Depolar (U) -- 0.0684 0.8099 0.8361 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.05 0.02 0.00 0.02 -0.02 0.00 0.01 2 1 -0.45 -0.33 -0.05 -0.02 -0.04 0.02 0.13 0.05 0.02 3 6 0.03 0.04 -0.02 -0.03 0.00 -0.01 0.05 0.00 0.01 4 1 -0.34 -0.01 0.04 0.12 0.00 -0.05 -0.07 0.01 0.06 5 6 -0.06 -0.03 0.04 -0.03 -0.01 -0.02 -0.01 0.03 -0.01 6 1 0.48 0.26 0.09 0.23 0.11 0.07 -0.13 0.01 -0.13 7 1 -0.19 -0.20 -0.02 0.24 0.20 0.08 0.16 0.02 0.05 8 6 -0.04 0.00 0.04 0.04 0.01 0.01 -0.08 -0.04 -0.03 9 1 -0.14 0.00 0.04 -0.22 -0.02 -0.03 0.54 0.11 0.12 10 1 0.35 0.08 0.06 -0.28 -0.06 0.00 0.30 0.05 -0.12 11 6 0.01 0.02 -0.02 0.04 0.00 0.01 -0.03 0.04 -0.03 12 6 0.00 -0.02 -0.02 -0.05 -0.05 -0.05 -0.04 -0.05 -0.02 13 1 0.01 0.04 0.01 -0.36 -0.19 -0.12 0.33 0.31 0.18 14 1 0.05 -0.08 0.01 0.64 -0.08 0.10 0.32 -0.23 0.10 15 8 -0.01 0.00 0.01 -0.12 0.00 0.01 -0.09 -0.01 0.02 16 8 0.00 0.00 0.01 0.00 0.03 -0.05 0.02 -0.02 0.07 17 6 0.01 0.00 0.00 0.11 0.02 0.03 0.09 0.02 0.02 18 1 -0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.02 -0.02 -0.02 19 1 0.01 0.00 0.00 0.06 0.00 0.02 0.09 -0.01 0.00 20 1 0.01 0.00 0.00 0.06 0.03 0.01 0.10 0.03 0.00 21 6 0.00 0.00 -0.01 0.01 0.00 0.06 -0.01 0.01 -0.07 22 1 0.00 -0.01 0.00 0.01 -0.02 -0.02 -0.01 0.01 -0.05 23 1 -0.01 0.00 -0.01 0.01 -0.02 0.09 0.00 0.00 -0.05 24 1 0.00 0.00 -0.01 -0.01 -0.02 -0.05 0.00 0.01 -0.04 28 29 30 A A A Frequencies -- 1143.4538 1149.0284 1192.0507 Red. masses -- 1.5726 1.3609 1.4451 Frc consts -- 1.2115 1.0586 1.2099 IR Inten -- 46.9009 26.2631 19.9675 Raman Activ -- 1.0758 7.5331 19.1278 Depolar (P) -- 0.7316 0.3191 0.3813 Depolar (U) -- 0.8450 0.4838 0.5521 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.01 0.04 0.02 0.00 0.02 0.01 0.00 2 1 -0.34 -0.12 -0.03 -0.30 -0.16 0.00 0.10 -0.04 0.02 3 6 -0.10 -0.04 0.03 -0.04 -0.03 0.01 -0.01 0.03 0.00 4 1 0.61 0.11 -0.07 0.52 0.09 -0.05 -0.06 0.11 0.09 5 6 -0.03 -0.01 0.00 -0.01 0.02 0.00 -0.08 -0.04 -0.03 6 1 0.12 0.06 0.03 0.04 0.07 -0.04 0.34 0.17 0.07 7 1 -0.01 0.00 0.00 -0.13 -0.09 -0.04 0.66 0.33 0.26 8 6 0.07 0.03 -0.01 -0.06 0.00 -0.02 0.02 -0.03 -0.01 9 1 -0.07 -0.06 -0.09 0.63 0.04 0.04 0.01 0.07 0.07 10 1 -0.36 -0.07 0.05 0.10 0.01 0.06 -0.05 -0.01 -0.14 11 6 -0.02 0.03 -0.02 0.00 -0.03 0.02 -0.10 -0.05 0.03 12 6 0.06 -0.01 -0.02 -0.07 0.00 0.03 -0.01 0.00 0.02 13 1 0.25 0.26 0.16 -0.07 -0.17 -0.10 0.30 0.09 0.12 14 1 -0.25 -0.17 -0.05 0.24 0.12 0.07 -0.02 0.12 0.00 15 8 -0.04 -0.01 0.01 0.07 0.01 -0.01 0.08 0.00 -0.02 16 8 -0.01 -0.03 0.08 0.01 0.03 -0.05 0.01 0.01 -0.02 17 6 0.04 0.01 0.01 -0.05 -0.01 -0.01 -0.05 -0.01 -0.02 18 1 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.01 19 1 0.03 0.00 0.00 -0.03 0.00 -0.01 -0.02 -0.01 -0.02 20 1 0.05 0.01 0.00 -0.05 -0.02 -0.01 0.01 -0.02 -0.01 21 6 -0.01 0.00 -0.08 0.01 0.00 0.04 0.00 0.01 0.02 22 1 -0.01 0.02 0.01 0.01 -0.01 -0.02 0.00 -0.01 0.00 23 1 -0.01 0.01 -0.10 0.01 -0.01 0.05 0.00 -0.02 0.06 24 1 0.00 0.03 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.05 31 32 33 A A A Frequencies -- 1211.8009 1232.8662 1235.8676 Red. masses -- 1.4872 1.5028 1.9371 Frc consts -- 1.2867 1.3458 1.7432 IR Inten -- 6.1053 0.4403 35.4354 Raman Activ -- 12.9214 5.5330 7.4033 Depolar (P) -- 0.0597 0.7004 0.7027 Depolar (U) -- 0.1127 0.8238 0.8254 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.10 -0.04 0.06 0.05 0.00 0.00 0.01 2 1 0.24 -0.45 -0.01 -0.23 0.33 -0.03 0.04 -0.04 0.02 3 6 -0.07 0.09 -0.06 -0.02 0.08 0.00 -0.01 0.02 -0.02 4 1 0.04 0.46 0.24 0.00 0.30 0.19 -0.01 0.04 0.00 5 6 0.03 -0.02 0.07 0.07 -0.10 0.01 0.01 0.00 0.00 6 1 -0.19 -0.07 -0.19 0.20 -0.20 0.44 -0.04 -0.04 0.01 7 1 0.17 -0.28 0.11 -0.28 0.11 -0.10 0.00 0.02 -0.01 8 6 0.02 -0.01 0.07 0.01 -0.10 -0.06 0.00 -0.01 0.01 9 1 0.09 0.24 0.28 0.09 0.17 0.16 -0.04 0.04 0.05 10 1 -0.17 0.02 -0.15 -0.11 -0.03 -0.46 -0.02 0.00 -0.05 11 6 0.03 0.00 -0.01 0.02 0.01 -0.01 -0.03 0.02 0.11 12 6 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.03 -0.11 13 1 -0.09 -0.08 -0.07 -0.02 -0.01 -0.02 -0.51 0.07 0.21 14 1 -0.09 0.02 -0.02 -0.01 -0.01 0.00 0.44 -0.08 0.01 15 8 -0.02 0.00 0.01 -0.01 0.00 0.00 0.09 0.01 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.12 17 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.06 0.00 -0.08 18 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.34 0.03 0.13 19 1 0.02 0.01 0.01 0.02 0.00 0.00 -0.32 -0.06 0.02 20 1 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.05 0.10 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.10 22 1 0.00 0.00 0.00 0.01 0.01 -0.03 -0.04 0.00 0.29 23 1 0.00 0.01 -0.02 0.01 0.00 -0.01 -0.10 0.03 -0.21 24 1 0.00 0.01 0.02 0.00 0.00 0.02 -0.06 0.09 -0.05 34 35 36 A A A Frequencies -- 1257.8466 1265.1029 1303.9150 Red. masses -- 1.2404 1.3251 1.4626 Frc consts -- 1.1563 1.2496 1.4652 IR Inten -- 2.0486 4.0697 4.8972 Raman Activ -- 2.1490 8.6748 6.2382 Depolar (P) -- 0.6754 0.7393 0.5704 Depolar (U) -- 0.8063 0.8501 0.7264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.03 0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.02 0.01 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 7 1 0.03 0.02 0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 1 0.02 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 -0.02 10 1 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 11 6 0.01 -0.01 -0.01 0.02 -0.01 -0.03 -0.01 0.02 -0.05 12 6 -0.01 0.00 0.02 -0.01 -0.01 0.04 0.00 -0.05 0.04 13 1 0.08 -0.05 -0.06 0.09 -0.04 -0.07 0.08 0.11 0.03 14 1 -0.03 0.07 0.00 -0.11 0.05 0.01 -0.07 -0.08 0.03 15 8 -0.02 0.02 -0.01 -0.02 -0.06 0.02 -0.02 0.02 0.08 16 8 -0.04 0.03 0.00 -0.02 0.02 -0.03 -0.02 -0.03 -0.04 17 6 0.01 -0.05 0.04 0.00 0.12 -0.01 0.03 -0.03 -0.10 18 1 -0.12 0.09 -0.07 -0.03 -0.23 0.03 0.53 0.16 0.15 19 1 0.34 0.15 0.04 -0.47 -0.29 -0.11 -0.25 0.05 0.12 20 1 -0.25 0.02 -0.12 0.60 0.00 0.17 -0.32 -0.06 0.12 21 6 0.10 -0.04 -0.01 0.05 -0.02 0.01 0.05 0.07 0.03 22 1 -0.04 -0.05 0.65 -0.02 -0.03 0.32 -0.07 -0.17 0.04 23 1 -0.23 0.10 -0.32 -0.12 0.05 -0.14 -0.06 -0.11 0.34 24 1 -0.17 0.16 -0.26 -0.10 0.08 -0.17 -0.07 -0.02 -0.48 37 38 39 A A A Frequencies -- 1310.2349 1383.4302 1395.5590 Red. masses -- 1.4749 1.7806 1.6045 Frc consts -- 1.4918 2.0079 1.8412 IR Inten -- 5.6956 96.2456 0.5824 Raman Activ -- 2.7096 36.5240 6.1823 Depolar (P) -- 0.6470 0.1879 0.7326 Depolar (U) -- 0.7857 0.3163 0.8457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 0.06 -0.04 0.00 -0.02 0.12 2 1 0.00 0.04 -0.01 -0.08 0.28 -0.09 0.18 -0.42 0.22 3 6 0.01 -0.01 -0.01 0.01 -0.03 -0.08 -0.01 0.05 -0.10 4 1 0.00 -0.03 -0.02 0.07 -0.22 -0.28 0.04 -0.25 -0.40 5 6 -0.01 -0.01 0.00 -0.02 -0.05 0.04 0.00 0.02 -0.12 6 1 0.04 0.02 0.01 0.07 -0.01 0.07 0.08 0.03 0.04 7 1 0.08 0.03 0.04 0.24 -0.01 0.14 -0.29 0.30 -0.22 8 6 -0.01 0.00 0.00 -0.02 -0.01 0.06 0.02 -0.04 0.11 9 1 0.06 0.01 0.01 0.15 0.12 0.18 0.06 0.24 0.35 10 1 0.03 0.01 0.02 0.05 0.02 0.07 -0.07 -0.01 -0.03 11 6 0.01 -0.04 -0.04 0.06 -0.04 -0.04 -0.01 0.00 -0.01 12 6 0.00 0.00 0.01 0.02 0.11 -0.04 0.01 -0.01 0.01 13 1 0.08 -0.02 -0.02 0.12 -0.35 -0.33 0.11 0.04 0.02 14 1 -0.07 -0.06 0.01 0.02 0.50 -0.13 -0.09 -0.03 -0.01 15 8 -0.03 0.01 0.07 -0.04 -0.01 0.05 0.00 0.00 0.00 16 8 0.03 0.08 -0.03 -0.02 -0.07 0.09 0.00 0.00 -0.01 17 6 0.03 -0.02 -0.08 0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.41 0.11 0.12 0.06 0.02 0.01 0.01 0.00 0.00 19 1 -0.21 0.03 0.09 -0.05 0.01 0.03 0.00 0.00 0.00 20 1 -0.21 -0.05 0.10 -0.04 -0.01 0.04 0.00 0.00 0.00 21 6 -0.04 -0.10 0.02 -0.01 0.03 -0.06 0.00 0.00 0.00 22 1 0.10 0.20 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.01 23 1 0.04 0.17 -0.48 0.01 -0.07 0.13 0.00 0.00 0.00 24 1 0.04 0.04 0.55 0.04 -0.02 -0.01 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1433.2542 1509.7341 1570.5931 Red. masses -- 1.3937 1.2450 1.8785 Frc consts -- 1.6868 1.6719 2.7302 IR Inten -- 15.5144 17.6755 77.9276 Raman Activ -- 9.6121 2.7928 28.5036 Depolar (P) -- 0.2334 0.7030 0.3865 Depolar (U) -- 0.3784 0.8256 0.5575 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.06 0.00 0.00 0.00 -0.04 0.08 0.02 2 1 0.14 -0.36 0.14 0.02 -0.05 0.02 0.18 -0.29 0.12 3 6 0.00 0.01 0.08 0.00 0.00 0.00 0.02 -0.07 -0.01 4 1 -0.06 0.26 0.34 0.00 0.01 0.01 0.00 0.16 0.22 5 6 0.00 0.03 -0.06 -0.01 0.00 -0.01 -0.01 -0.03 -0.04 6 1 0.02 0.04 -0.03 0.03 0.01 0.01 0.11 -0.03 0.14 7 1 -0.21 0.14 -0.14 -0.01 0.01 -0.01 0.06 0.10 -0.01 8 6 0.00 0.01 -0.08 0.00 0.00 0.00 -0.03 0.02 -0.02 9 1 -0.11 -0.16 -0.23 0.00 -0.02 -0.02 0.09 -0.06 -0.08 10 1 0.02 0.00 -0.06 0.00 0.00 0.00 0.08 0.02 0.07 11 6 -0.01 -0.02 -0.02 0.06 -0.05 -0.08 0.08 -0.12 -0.04 12 6 -0.01 0.04 -0.03 -0.01 -0.06 0.04 0.00 0.17 0.03 13 1 0.32 -0.24 -0.27 -0.32 0.41 0.41 -0.25 0.07 0.21 14 1 0.16 0.41 -0.08 0.02 0.65 -0.11 -0.13 -0.45 0.16 15 8 -0.01 -0.01 0.03 0.00 0.01 -0.01 -0.01 0.01 0.00 16 8 0.00 -0.02 0.05 0.00 0.01 0.03 -0.01 -0.03 -0.02 17 6 0.01 0.00 -0.01 0.02 0.00 0.01 0.04 0.01 0.01 18 1 0.07 0.02 0.02 -0.14 -0.05 -0.06 -0.19 -0.07 -0.10 19 1 -0.02 0.01 0.02 -0.11 -0.05 0.01 -0.17 -0.06 0.04 20 1 -0.01 -0.01 0.03 -0.14 0.02 -0.01 -0.20 0.02 0.02 21 6 -0.01 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.04 22 1 -0.01 0.01 0.00 0.02 0.01 -0.12 -0.07 -0.06 0.19 23 1 0.00 -0.02 0.01 0.00 0.05 -0.11 -0.04 -0.13 0.24 24 1 0.01 0.00 0.05 -0.02 -0.01 -0.07 0.07 0.02 0.18 43 44 45 A A A Frequencies -- 1595.1304 1613.8979 1631.6577 Red. masses -- 1.2325 1.2843 1.1946 Frc consts -- 1.8477 1.9710 1.8738 IR Inten -- 3.0186 1.2419 1.3286 Raman Activ -- 6.0996 16.0273 5.3989 Depolar (P) -- 0.7499 0.4023 0.7495 Depolar (U) -- 0.8571 0.5738 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.05 -0.03 0.05 0.01 -0.01 0.02 0.00 2 1 0.18 -0.36 0.05 0.07 -0.10 0.06 0.02 -0.04 0.02 3 6 -0.01 0.04 0.09 0.02 -0.06 -0.03 0.01 -0.02 -0.01 4 1 0.06 -0.31 -0.25 -0.01 0.13 0.16 -0.01 0.02 0.03 5 6 0.01 0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 -0.01 6 1 -0.01 -0.18 0.41 0.05 -0.02 0.07 0.00 -0.03 0.05 7 1 0.16 -0.34 0.04 0.02 0.04 0.00 0.02 -0.02 0.00 8 6 0.00 -0.01 0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 9 1 0.07 -0.27 -0.21 0.01 0.04 0.02 0.00 0.01 0.00 10 1 0.02 0.09 -0.41 0.03 -0.01 0.16 0.01 0.00 0.04 11 6 0.00 0.01 0.00 0.04 -0.03 -0.02 -0.03 0.01 0.04 12 6 0.00 -0.01 0.00 0.01 0.04 0.00 0.02 0.03 -0.03 13 1 0.00 -0.01 -0.02 -0.10 0.04 0.06 0.09 -0.12 -0.10 14 1 0.02 0.01 -0.01 -0.05 -0.04 0.01 -0.01 -0.14 0.00 15 8 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.03 17 6 -0.01 0.00 0.00 -0.08 -0.02 0.00 0.06 0.01 0.00 18 1 0.05 0.02 0.03 0.35 0.17 0.20 -0.29 -0.09 -0.18 19 1 0.05 0.02 -0.01 0.37 0.15 -0.07 -0.32 -0.09 0.10 20 1 0.06 -0.01 -0.01 0.44 -0.03 -0.07 -0.33 0.02 0.06 21 6 0.00 0.00 0.01 0.00 0.00 0.05 0.00 -0.02 0.07 22 1 0.01 0.01 -0.02 0.05 -0.04 -0.30 0.11 0.04 -0.39 23 1 0.00 0.01 -0.03 -0.02 0.17 -0.29 0.01 0.23 -0.39 24 1 -0.01 0.00 -0.02 -0.08 -0.06 -0.30 -0.15 -0.04 -0.42 46 47 48 A A A Frequencies -- 1653.8444 1671.7604 1683.2410 Red. masses -- 1.7119 1.0547 1.0561 Frc consts -- 2.7588 1.7367 1.7629 IR Inten -- 27.4318 5.0531 4.6641 Raman Activ -- 16.9900 29.5626 24.3303 Depolar (P) -- 0.7106 0.7069 0.6549 Depolar (U) -- 0.8308 0.8283 0.7914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.09 -0.18 0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.11 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.14 0.21 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.18 0.42 0.00 -0.01 0.01 0.00 0.00 0.01 7 1 0.11 -0.30 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.09 0.27 0.18 0.00 0.01 0.01 0.00 0.01 0.01 10 1 -0.01 -0.10 0.48 0.00 0.00 0.02 0.00 0.00 0.01 11 6 -0.04 0.09 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.12 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.08 -0.03 -0.11 0.00 0.00 0.00 0.01 0.00 0.00 14 1 0.03 0.18 -0.09 0.00 0.02 0.00 0.00 0.01 0.00 15 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.01 0.01 0.00 0.01 -0.06 0.00 0.01 0.00 -0.01 18 1 -0.04 -0.06 -0.01 -0.19 0.64 -0.23 -0.07 0.00 -0.05 19 1 -0.04 -0.06 -0.03 -0.34 0.22 0.40 -0.02 0.11 0.10 20 1 -0.09 0.01 0.00 0.34 -0.01 -0.18 0.03 -0.04 0.13 21 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.03 0.06 0.01 22 1 -0.01 0.06 0.17 0.01 0.02 0.00 -0.28 -0.46 0.19 23 1 0.07 -0.08 0.13 -0.05 -0.04 0.05 0.16 0.19 -0.26 24 1 0.04 0.01 0.13 -0.03 0.06 0.05 0.46 -0.53 0.00 49 50 51 A A A Frequencies -- 1696.4300 1698.5087 1716.7091 Red. masses -- 1.0574 1.0598 1.9368 Frc consts -- 1.7929 1.8013 3.3631 IR Inten -- 2.1164 11.8857 7.0876 Raman Activ -- 9.2686 12.8777 10.6230 Depolar (P) -- 0.7435 0.6137 0.7132 Depolar (U) -- 0.8529 0.7606 0.8326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.13 -0.03 2 1 0.01 0.00 0.00 0.00 0.01 0.00 0.12 -0.16 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.09 -0.07 4 1 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.08 0.09 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 -0.11 0.08 6 1 0.00 0.00 -0.02 -0.01 -0.01 0.03 0.08 0.09 -0.41 7 1 -0.01 0.02 0.00 0.01 -0.03 0.00 -0.20 0.52 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.09 9 1 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.13 -0.37 -0.25 10 1 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.03 0.15 -0.30 11 6 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 0.08 0.03 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.09 -0.01 13 1 0.03 -0.02 -0.03 0.01 -0.01 -0.01 0.00 -0.03 -0.08 14 1 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.02 0.09 -0.07 15 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 17 6 0.01 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 18 1 0.16 0.23 0.08 -0.05 -0.11 -0.02 -0.04 -0.03 -0.02 19 1 -0.16 -0.46 -0.29 0.05 0.12 0.07 0.00 0.03 0.03 20 1 -0.12 0.21 -0.64 0.00 -0.07 0.21 -0.01 -0.02 0.07 21 6 0.01 0.02 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 22 1 -0.09 -0.23 -0.06 -0.11 -0.41 -0.32 -0.01 0.00 0.04 23 1 -0.19 0.04 -0.08 -0.70 -0.03 -0.04 0.00 -0.02 0.03 24 1 0.09 -0.06 0.09 -0.01 0.19 0.30 0.02 0.00 0.05 52 53 54 A A A Frequencies -- 1734.8535 3199.8011 3233.4414 Red. masses -- 2.0174 1.0393 1.0319 Frc consts -- 3.5774 6.2698 6.3567 IR Inten -- 1.9954 59.2571 41.5377 Raman Activ -- 9.4390 91.9320 84.8635 Depolar (P) -- 0.7492 0.0853 0.0955 Depolar (U) -- 0.8566 0.1572 0.1744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.16 -0.31 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.07 0.16 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.06 -0.33 -0.21 0.00 0.00 0.00 -0.01 0.02 -0.02 5 6 0.05 -0.09 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 0.06 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.15 0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.06 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.11 0.39 0.21 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.20 0.38 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 14 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.04 -0.02 0.03 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.17 0.05 0.32 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.30 0.53 -0.60 -0.01 0.01 -0.01 20 1 0.00 0.00 0.00 -0.02 -0.36 -0.09 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.04 22 1 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.60 -0.27 0.11 23 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.03 0.34 0.17 24 1 -0.01 0.01 0.00 0.01 0.01 0.00 -0.48 -0.39 0.17 55 56 57 A A A Frequencies -- 3272.8590 3289.9878 3308.1114 Red. masses -- 1.0916 1.1044 1.1060 Frc consts -- 6.8893 7.0430 7.1312 IR Inten -- 30.0795 38.4252 21.6751 Raman Activ -- 60.1063 68.2897 55.7905 Depolar (P) -- 0.5433 0.6058 0.6730 Depolar (U) -- 0.7041 0.7545 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.02 -0.05 0.06 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.06 -0.06 0.00 0.00 -0.01 -0.02 0.06 0.07 18 1 -0.29 0.11 0.53 -0.03 0.01 0.05 0.33 -0.10 -0.61 19 1 0.18 -0.30 0.35 0.01 -0.02 0.02 0.00 0.01 0.02 20 1 -0.05 -0.57 -0.20 0.00 -0.03 -0.01 -0.06 -0.68 -0.19 21 6 -0.01 0.00 0.00 0.09 0.01 -0.01 0.00 0.00 0.00 22 1 0.05 -0.02 0.01 -0.61 0.30 -0.12 -0.01 0.01 0.00 23 1 0.00 0.00 0.00 0.03 0.02 0.01 0.00 0.00 0.00 24 1 0.03 0.03 -0.01 -0.52 -0.45 0.19 -0.01 -0.01 0.00 58 59 60 A A A Frequencies -- 3322.4462 3324.8035 3334.1556 Red. masses -- 1.0659 1.0642 1.0813 Frc consts -- 6.9322 6.9310 7.0823 IR Inten -- 1.8076 6.8049 9.2663 Raman Activ -- 3.3226 78.4637 103.3713 Depolar (P) -- 0.7493 0.4275 0.3960 Depolar (U) -- 0.8567 0.5989 0.5673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.04 2 1 -0.02 0.03 0.15 0.01 -0.01 -0.08 -0.06 0.10 0.53 3 6 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.03 0.04 4 1 -0.05 0.14 -0.14 0.10 -0.27 0.30 -0.13 0.38 -0.41 5 6 0.00 0.03 -0.03 0.00 0.02 -0.02 -0.01 0.01 0.00 6 1 0.22 -0.37 -0.15 0.13 -0.21 -0.09 0.10 -0.17 -0.07 7 1 -0.19 -0.01 0.52 -0.12 -0.01 0.33 -0.03 0.00 0.09 8 6 -0.01 0.02 0.03 0.01 -0.03 -0.04 0.01 -0.01 -0.03 9 1 0.01 0.17 -0.20 -0.01 -0.27 0.30 -0.01 -0.21 0.24 10 1 0.07 -0.34 -0.08 -0.13 0.60 0.14 -0.05 0.26 0.06 11 6 0.00 -0.03 0.03 0.00 -0.02 0.02 0.00 0.02 -0.02 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.04 0.31 -0.33 -0.02 0.18 -0.18 0.03 -0.23 0.24 14 1 -0.02 0.02 0.11 0.00 0.00 0.01 0.02 -0.02 -0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.02 0.01 0.00 0.04 -0.02 0.01 -0.03 0.02 -0.01 23 1 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.06 -0.03 24 1 0.00 0.00 0.00 0.02 0.02 -0.01 -0.03 -0.03 0.01 61 62 63 A A A Frequencies -- 3337.9183 3348.8552 3356.7607 Red. masses -- 1.0799 1.1015 1.0937 Frc consts -- 7.0891 7.2780 7.2607 IR Inten -- 22.2191 5.1762 14.9807 Raman Activ -- 32.0559 19.8468 137.1894 Depolar (P) -- 0.2131 0.7473 0.1569 Depolar (U) -- 0.3513 0.8554 0.2712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.07 2 1 0.02 -0.02 -0.14 0.01 -0.01 -0.06 -0.10 0.14 0.76 3 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.03 -0.03 4 1 0.08 -0.21 0.23 0.00 0.00 0.00 0.13 -0.37 0.39 5 6 0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 6 1 0.16 -0.27 -0.11 -0.01 0.02 0.01 0.01 -0.02 -0.01 7 1 -0.13 -0.01 0.34 0.00 0.00 0.00 0.08 0.00 -0.20 8 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 9 1 0.00 0.12 -0.13 0.00 0.01 -0.01 0.01 0.12 -0.14 10 1 0.03 -0.15 -0.03 0.00 0.00 0.00 0.01 -0.06 -0.01 11 6 -0.01 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.51 0.53 0.00 0.04 -0.04 0.00 0.03 -0.04 14 1 0.03 -0.03 -0.15 -0.01 0.01 0.03 -0.01 0.01 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.09 0.03 0.00 0.00 0.00 22 1 0.03 -0.01 0.01 0.23 -0.08 0.04 0.04 -0.02 0.01 23 1 0.00 -0.03 -0.01 0.07 -0.81 -0.43 0.00 -0.03 -0.02 24 1 0.00 0.00 0.00 -0.20 -0.15 0.07 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3398.4448 3406.5423 3410.6456 Red. masses -- 1.0998 1.1118 1.1093 Frc consts -- 7.4839 7.6018 7.6025 IR Inten -- 6.4303 9.2747 20.0632 Raman Activ -- 97.5622 32.9796 82.5394 Depolar (P) -- 0.2055 0.2977 0.7432 Depolar (U) -- 0.3410 0.4588 0.8527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 1 0.00 0.00 -0.02 -0.02 0.02 0.14 -0.01 0.02 0.12 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 4 1 -0.03 0.07 -0.08 -0.01 0.03 -0.04 0.03 -0.08 0.08 5 6 0.00 0.00 0.00 0.04 -0.04 -0.05 0.03 -0.03 -0.04 6 1 0.00 0.00 0.00 -0.29 0.51 0.18 -0.21 0.36 0.13 7 1 -0.01 0.00 0.01 -0.17 -0.02 0.46 -0.13 -0.02 0.35 8 6 0.01 -0.05 0.02 0.00 -0.04 0.02 0.00 0.06 -0.03 9 1 0.01 0.25 -0.30 0.01 0.25 -0.31 -0.02 -0.34 0.41 10 1 -0.08 0.35 0.09 -0.06 0.26 0.07 0.08 -0.36 -0.09 11 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 0.01 -0.02 -0.07 -0.01 0.01 0.03 0.01 -0.01 -0.04 13 1 0.02 -0.13 0.13 -0.01 0.01 -0.01 0.01 -0.08 0.08 14 1 -0.16 0.18 0.77 0.07 -0.08 -0.32 -0.09 0.10 0.41 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 142.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1039.780351538.466051989.88604 X 0.99962 -0.02533 -0.01052 Y 0.02481 0.99857 -0.04742 Z 0.01170 0.04714 0.99882 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08330 0.05630 0.04353 Rotational constants (GHZ): 1.73569 1.17308 0.90696 1 imaginary frequencies ignored. Zero-point vibrational energy 583542.8 (Joules/Mol) 139.47007 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.25 187.05 227.01 241.94 284.53 (Kelvin) 305.93 333.43 355.68 410.30 440.79 517.98 598.94 703.30 808.92 949.10 1000.84 1120.63 1134.99 1175.32 1259.74 1335.07 1441.55 1505.94 1560.59 1584.34 1609.07 1645.17 1653.19 1715.09 1743.51 1773.82 1778.14 1809.76 1820.20 1876.04 1885.13 1990.45 2007.90 2062.13 2172.17 2259.73 2295.03 2322.04 2347.59 2379.51 2405.29 2421.81 2440.78 2443.77 2469.96 2496.06 4603.79 4652.20 4708.91 4733.55 4759.63 4780.25 4783.64 4797.10 4802.51 4818.25 4829.62 4889.60 4901.25 4907.15 Zero-point correction= 0.222260 (Hartree/Particle) Thermal correction to Energy= 0.232777 Thermal correction to Enthalpy= 0.233721 Thermal correction to Gibbs Free Energy= 0.186709 Sum of electronic and zero-point Energies= -457.861665 Sum of electronic and thermal Energies= -457.851148 Sum of electronic and thermal Enthalpies= -457.850203 Sum of electronic and thermal Free Energies= -457.897216 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 146.070 38.604 98.946 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.765 Rotational 0.889 2.981 29.544 Vibrational 144.292 32.642 28.636 Vibration 1 0.597 1.971 4.305 Vibration 2 0.612 1.923 2.946 Vibration 3 0.621 1.894 2.576 Vibration 4 0.625 1.882 2.456 Vibration 5 0.637 1.843 2.154 Vibration 6 0.644 1.822 2.021 Vibration 7 0.653 1.792 1.865 Vibration 8 0.661 1.767 1.750 Vibration 9 0.683 1.701 1.502 Vibration 10 0.697 1.662 1.382 Vibration 11 0.735 1.555 1.122 Vibration 12 0.779 1.435 0.905 Vibration 13 0.845 1.275 0.687 Vibration 14 0.918 1.113 0.519 Q Log10(Q) Ln(Q) Total Bot 0.131875D-85 -85.879839 -197.745637 Total V=0 0.225066D+17 16.352309 37.652584 Vib (Bot) 0.310129D-99 -99.508458 -229.126692 Vib (Bot) 1 0.318436D+01 0.503023 1.158253 Vib (Bot) 2 0.156809D+01 0.195372 0.449860 Vib (Bot) 3 0.128218D+01 0.107948 0.248560 Vib (Bot) 4 0.119913D+01 0.078867 0.181599 Vib (Bot) 5 0.100912D+01 0.003943 0.009079 Vib (Bot) 6 0.933103D+00 -0.030070 -0.069239 Vib (Bot) 7 0.849250D+00 -0.070965 -0.163402 Vib (Bot) 8 0.790544D+00 -0.102074 -0.235034 Vib (Bot) 9 0.672344D+00 -0.172408 -0.396985 Vib (Bot) 10 0.618517D+00 -0.208648 -0.480430 Vib (Bot) 11 0.509113D+00 -0.293186 -0.675086 Vib (Bot) 12 0.423000D+00 -0.373660 -0.860383 Vib (Bot) 13 0.339545D+00 -0.469103 -1.080149 Vib (Bot) 14 0.275837D+00 -0.559347 -1.287944 Vib (V=0) 0.529286D+03 2.723691 6.271529 Vib (V=0) 1 0.372338D+01 0.570937 1.314632 Vib (V=0) 2 0.214588D+01 0.331605 0.763549 Vib (V=0) 3 0.187622D+01 0.273284 0.629259 Vib (V=0) 4 0.179920D+01 0.255079 0.587342 Vib (V=0) 5 0.162620D+01 0.211174 0.486245 Vib (V=0) 6 0.155862D+01 0.192741 0.443803 Vib (V=0) 7 0.148551D+01 0.171875 0.395756 Vib (V=0) 8 0.143539D+01 0.156971 0.361439 Vib (V=0) 9 0.133788D+01 0.126418 0.291088 Vib (V=0) 10 0.129534D+01 0.112383 0.258772 Vib (V=0) 11 0.121358D+01 0.084068 0.193574 Vib (V=0) 12 0.115493D+01 0.062554 0.144037 Vib (V=0) 13 0.110439D+01 0.043124 0.099296 Vib (V=0) 14 0.107104D+01 0.029806 0.068630 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.665800D+08 7.823343 18.013914 Rotational 0.638668D+06 5.805275 13.367140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003279 0.000006217 0.000013159 2 1 -0.000008997 -0.000003474 0.000018920 3 6 0.000005606 0.000002113 -0.000062873 4 1 -0.000005079 -0.000017740 0.000025225 5 6 0.000019802 0.000001860 -0.000024271 6 1 -0.000001105 0.000022090 0.000013379 7 1 0.000006780 0.000023304 0.000005008 8 6 -0.000029466 0.000038731 -0.000032951 9 1 0.000000019 -0.000020285 0.000004968 10 1 -0.000004645 -0.000004795 -0.000002951 11 6 -0.000019439 0.000008828 -0.000021987 12 6 0.000025273 0.000029202 0.000036541 13 1 0.000009644 -0.000041315 0.000023740 14 1 0.000002471 0.000003641 0.000011764 15 8 -0.000013437 -0.000103396 -0.000083052 16 8 -0.000009439 0.000049640 -0.000022468 17 6 0.000002014 0.000011589 0.000045376 18 1 -0.000000526 0.000002296 0.000002149 19 1 0.000006796 -0.000003183 -0.000001621 20 1 0.000002435 -0.000025959 -0.000000898 21 6 -0.000000285 0.000013398 0.000006807 22 1 0.000003243 0.000004386 0.000016514 23 1 -0.000008404 0.000002701 0.000041732 24 1 0.000013460 0.000000153 -0.000012211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103396 RMS 0.000024886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100143 RMS 0.000019237 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04926 0.00091 0.00251 0.00397 0.00488 Eigenvalues --- 0.00597 0.00961 0.01123 0.01301 0.01367 Eigenvalues --- 0.01401 0.01669 0.01746 0.01882 0.02035 Eigenvalues --- 0.02133 0.02474 0.02710 0.03267 0.03508 Eigenvalues --- 0.04137 0.05381 0.05886 0.06515 0.07082 Eigenvalues --- 0.07933 0.08428 0.09028 0.09994 0.10054 Eigenvalues --- 0.10535 0.10636 0.10833 0.11474 0.13036 Eigenvalues --- 0.14298 0.14460 0.14857 0.15416 0.17084 Eigenvalues --- 0.18334 0.19648 0.21111 0.25078 0.30583 Eigenvalues --- 0.30609 0.31947 0.32194 0.33701 0.33811 Eigenvalues --- 0.34710 0.35925 0.36674 0.37382 0.37635 Eigenvalues --- 0.37984 0.38032 0.38353 0.39333 0.39558 Eigenvalues --- 0.39629 0.39727 0.44558 0.48694 0.50161 Eigenvalues --- 0.55149 Eigenvectors required to have negative eigenvalues: R8 R14 R10 R18 D6 1 -0.43165 -0.35723 -0.23849 -0.21357 -0.18500 R9 D10 D53 D57 R15 1 -0.17708 -0.17587 0.16726 -0.15360 -0.14504 Angle between quadratic step and forces= 78.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320790 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02791 0.00000 0.00000 -0.00001 -0.00001 2.02790 R2 2.63719 0.00000 0.00000 0.00007 0.00007 2.63726 R3 2.59108 -0.00001 0.00000 -0.00010 -0.00009 2.59099 R4 2.02932 0.00000 0.00000 0.00000 0.00000 2.02932 R5 2.58672 0.00001 0.00000 -0.00007 -0.00007 2.58665 R6 2.02748 0.00001 0.00000 0.00009 0.00009 2.02757 R7 2.02643 0.00000 0.00000 0.00001 0.00001 2.02644 R8 4.05789 0.00000 0.00000 0.00033 0.00032 4.05821 R9 4.49957 -0.00003 0.00000 -0.00271 -0.00271 4.49686 R10 4.81886 0.00002 0.00000 0.00120 0.00120 4.82006 R11 4.52476 -0.00001 0.00000 -0.00003 -0.00003 4.52473 R12 2.02409 -0.00001 0.00000 -0.00002 -0.00002 2.02407 R13 2.02969 0.00001 0.00000 0.00001 0.00001 2.02971 R14 4.30824 -0.00001 0.00000 0.00047 0.00047 4.30871 R15 4.62848 0.00000 0.00000 0.00245 0.00245 4.63092 R16 6.66869 -0.00002 0.00000 -0.01388 -0.01388 6.65481 R17 4.59673 0.00000 0.00000 -0.00049 -0.00050 4.59623 R18 5.17968 0.00000 0.00000 0.00040 0.00040 5.18008 R19 2.60078 -0.00009 0.00000 -0.00027 -0.00028 2.60051 R20 2.02873 0.00000 0.00000 -0.00005 -0.00005 2.02868 R21 2.67512 -0.00002 0.00000 -0.00023 -0.00023 2.67490 R22 2.01998 0.00001 0.00000 0.00002 0.00003 2.02001 R23 2.63312 -0.00002 0.00000 0.00034 0.00034 2.63346 R24 2.74382 -0.00004 0.00000 0.00003 0.00003 2.74385 R25 2.73408 -0.00001 0.00000 -0.00007 -0.00007 2.73402 R26 2.03966 0.00000 0.00000 0.00000 0.00000 2.03966 R27 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R28 2.04000 0.00002 0.00000 -0.00002 -0.00002 2.03998 R29 2.03996 0.00000 0.00000 0.00003 0.00003 2.04000 R30 2.03212 0.00000 0.00000 0.00004 0.00004 2.03216 R31 2.04058 0.00001 0.00000 0.00003 0.00003 2.04061 A1 2.07062 0.00000 0.00000 0.00001 0.00001 2.07063 A2 2.08204 0.00000 0.00000 -0.00010 -0.00010 2.08194 A3 2.10177 0.00000 0.00000 0.00014 0.00014 2.10191 A4 2.06295 0.00000 0.00000 -0.00002 -0.00002 2.06293 A5 2.12414 0.00000 0.00000 0.00002 0.00002 2.12416 A6 2.07293 0.00000 0.00000 0.00014 0.00014 2.07307 A7 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A8 2.09642 0.00001 0.00000 0.00032 0.00033 2.09674 A9 1.79733 -0.00001 0.00000 -0.00054 -0.00055 1.79678 A10 2.25270 -0.00001 0.00000 0.00024 0.00023 2.25293 A11 2.00853 -0.00001 0.00000 -0.00023 -0.00023 2.00830 A12 1.54896 0.00001 0.00000 -0.00146 -0.00146 1.54750 A13 1.25372 -0.00001 0.00000 0.00111 0.00111 1.25483 A14 2.11060 0.00001 0.00000 -0.00006 -0.00006 2.11054 A15 2.09686 0.00000 0.00000 -0.00002 -0.00002 2.09683 A16 1.76227 0.00000 0.00000 0.00086 0.00086 1.76313 A17 2.20785 0.00000 0.00000 0.00036 0.00035 2.20820 A18 1.00924 -0.00001 0.00000 0.00058 0.00059 1.00983 A19 2.00514 -0.00001 0.00000 -0.00009 -0.00009 2.00505 A20 1.21570 0.00000 0.00000 -0.00175 -0.00174 1.21396 A21 2.18742 -0.00001 0.00000 0.00335 0.00335 2.19077 A22 1.59051 0.00000 0.00000 0.00147 0.00148 1.59199 A23 1.82781 0.00002 0.00000 -0.00321 -0.00322 1.82459 A24 0.85379 0.00000 0.00000 0.00228 0.00228 0.85607 A25 1.28453 0.00000 0.00000 0.00201 0.00201 1.28654 A26 1.95972 0.00003 0.00000 -0.00002 -0.00003 1.95970 A27 1.68612 0.00002 0.00000 0.00104 0.00105 1.68716 A28 0.74707 0.00000 0.00000 -0.00016 -0.00016 0.74692 A29 2.38263 0.00003 0.00000 0.00020 0.00019 2.38282 A30 1.39712 -0.00001 0.00000 -0.00317 -0.00317 1.39395 A31 1.39224 0.00004 0.00000 0.00257 0.00258 1.39482 A32 1.78722 0.00003 0.00000 -0.00178 -0.00178 1.78544 A33 1.24233 -0.00002 0.00000 -0.00008 -0.00008 1.24225 A34 2.12520 0.00003 0.00000 0.00178 0.00178 2.12698 A35 2.05605 0.00000 0.00000 0.00052 0.00052 2.05657 A36 2.07951 -0.00008 0.00000 -0.00078 -0.00077 2.07874 A37 2.00673 0.00007 0.00000 0.00064 0.00064 2.00736 A38 1.84092 0.00000 0.00000 0.00032 0.00032 1.84124 A39 1.81704 0.00002 0.00000 -0.00062 -0.00062 1.81642 A40 0.70444 0.00000 0.00000 -0.00005 -0.00005 0.70439 A41 1.64768 0.00001 0.00000 0.00201 0.00200 1.64968 A42 1.23012 0.00000 0.00000 -0.00044 -0.00043 1.22968 A43 2.24451 0.00002 0.00000 -0.00112 -0.00112 2.24340 A44 2.23123 0.00000 0.00000 0.00023 0.00023 2.23146 A45 1.32969 0.00000 0.00000 0.00230 0.00230 1.33200 A46 1.54769 0.00002 0.00000 -0.00139 -0.00138 1.54631 A47 2.07714 0.00001 0.00000 0.00018 0.00018 2.07732 A48 2.14464 -0.00003 0.00000 -0.00090 -0.00090 2.14375 A49 1.93317 0.00002 0.00000 0.00047 0.00047 1.93363 A50 1.97556 -0.00010 0.00000 -0.00031 -0.00031 1.97525 A51 2.11772 -0.00002 0.00000 -0.00060 -0.00061 2.11712 A52 1.85624 0.00000 0.00000 0.00002 0.00002 1.85627 A53 1.93090 0.00001 0.00000 0.00004 0.00004 1.93094 A54 1.92654 -0.00003 0.00000 -0.00026 -0.00026 1.92629 A55 1.91026 0.00000 0.00000 0.00001 0.00001 1.91027 A56 1.92659 0.00001 0.00000 0.00010 0.00010 1.92669 A57 1.91271 0.00001 0.00000 0.00009 0.00009 1.91280 A58 1.92187 -0.00001 0.00000 -0.00004 -0.00005 1.92183 A59 1.94026 0.00001 0.00000 -0.00013 -0.00013 1.94013 A60 1.84203 -0.00001 0.00000 0.00000 0.00000 1.84203 A61 1.92471 -0.00001 0.00000 -0.00009 -0.00009 1.92462 A62 1.90731 0.00001 0.00000 0.00011 0.00011 1.90742 A63 1.92590 0.00001 0.00000 0.00017 0.00016 1.92606 A64 1.24543 0.00000 0.00000 0.00173 0.00173 1.24716 D1 -0.05362 0.00000 0.00000 0.00044 0.00044 -0.05317 D2 2.85551 0.00000 0.00000 0.00114 0.00114 2.85665 D3 -2.93808 0.00001 0.00000 0.00023 0.00023 -2.93785 D4 -0.02896 0.00001 0.00000 0.00093 0.00093 -0.02803 D5 0.06893 -0.00001 0.00000 0.00015 0.00014 0.06907 D6 2.75527 -0.00001 0.00000 0.00034 0.00034 2.75561 D7 -1.83026 -0.00001 0.00000 -0.00011 -0.00011 -1.83037 D8 -1.95050 -0.00002 0.00000 0.00231 0.00232 -1.94818 D9 2.95173 -0.00002 0.00000 0.00037 0.00037 2.95210 D10 -0.64512 -0.00002 0.00000 0.00057 0.00057 -0.64455 D11 1.05254 -0.00003 0.00000 0.00012 0.00012 1.05266 D12 0.93231 -0.00003 0.00000 0.00254 0.00254 0.93485 D13 0.57626 0.00001 0.00000 0.00034 0.00034 0.57660 D14 -2.98021 0.00000 0.00000 -0.00016 -0.00016 -2.98037 D15 -1.00666 0.00000 0.00000 0.00041 0.00041 -1.00625 D16 -0.93365 0.00001 0.00000 0.00257 0.00257 -0.93109 D17 -1.42745 0.00003 0.00000 -0.00404 -0.00404 -1.43149 D18 -2.79909 0.00001 0.00000 0.00102 0.00102 -2.79806 D19 -0.07237 0.00001 0.00000 0.00052 0.00052 -0.07185 D20 1.90118 0.00001 0.00000 0.00109 0.00109 1.90228 D21 1.97419 0.00001 0.00000 0.00325 0.00325 1.97744 D22 1.48039 0.00003 0.00000 -0.00336 -0.00336 1.47703 D23 -0.84394 0.00000 0.00000 -0.00457 -0.00456 -0.84850 D24 1.34234 -0.00007 0.00000 -0.00487 -0.00487 1.33748 D25 0.92930 -0.00001 0.00000 -0.00454 -0.00454 0.92476 D26 -1.34962 0.00002 0.00000 -0.00330 -0.00330 -1.35292 D27 1.40582 -0.00004 0.00000 -0.00024 -0.00024 1.40558 D28 -0.87309 -0.00001 0.00000 0.00100 0.00100 -0.87210 D29 -2.33470 0.00001 0.00000 -0.00694 -0.00693 -2.34163 D30 2.07473 0.00000 0.00000 -0.00571 -0.00572 2.06901 D31 -0.29933 0.00000 0.00000 -0.00514 -0.00514 -0.30447 D32 1.36787 -0.00002 0.00000 -0.00204 -0.00204 1.36583 D33 1.21532 -0.00001 0.00000 -0.00199 -0.00200 1.21332 D34 -0.05878 0.00001 0.00000 0.00520 0.00520 -0.05359 D35 -0.47676 0.00000 0.00000 0.00429 0.00429 -0.47248 D36 -0.04418 0.00001 0.00000 0.00722 0.00722 -0.03695 D37 -1.70013 0.00000 0.00000 0.00368 0.00368 -1.69645 D38 2.01285 0.00001 0.00000 0.00403 0.00403 2.01689 D39 -0.14199 0.00000 0.00000 0.00795 0.00794 -0.13404 D40 -0.55997 0.00000 0.00000 0.00703 0.00704 -0.55293 D41 -0.12738 0.00001 0.00000 0.00997 0.00997 -0.11741 D42 -1.78334 0.00000 0.00000 0.00643 0.00643 -1.77691 D43 1.92965 0.00000 0.00000 0.00678 0.00678 1.93643 D44 0.39395 0.00001 0.00000 0.00434 0.00434 0.39830 D45 -0.02403 0.00001 0.00000 0.00343 0.00343 -0.02059 D46 0.40856 0.00002 0.00000 0.00637 0.00637 0.41493 D47 -1.24740 0.00001 0.00000 0.00283 0.00283 -1.24457 D48 2.46559 0.00001 0.00000 0.00318 0.00318 2.46877 D49 1.70435 0.00001 0.00000 0.00343 0.00343 1.70777 D50 1.28637 0.00000 0.00000 0.00252 0.00252 1.28888 D51 1.71896 0.00001 0.00000 0.00546 0.00545 1.72441 D52 0.06300 0.00000 0.00000 0.00191 0.00191 0.06491 D53 -2.50720 0.00001 0.00000 0.00226 0.00226 -2.50494 D54 -2.00958 0.00001 0.00000 0.00435 0.00435 -2.00523 D55 -2.42756 0.00001 0.00000 0.00344 0.00344 -2.42412 D56 -1.99497 0.00002 0.00000 0.00638 0.00638 -1.98859 D57 2.63226 0.00001 0.00000 0.00283 0.00283 2.63509 D58 0.06206 0.00001 0.00000 0.00318 0.00318 0.06524 D59 2.87404 0.00000 0.00000 -0.00195 -0.00195 2.87209 D60 2.56126 -0.00002 0.00000 -0.00319 -0.00319 2.55807 D61 2.71223 0.00003 0.00000 0.00023 0.00023 2.71246 D62 -1.31281 0.00001 0.00000 -0.00159 -0.00160 -1.31441 D63 1.27195 0.00000 0.00000 -0.00072 -0.00072 1.27123 D64 1.08931 -0.00001 0.00000 -0.00541 -0.00541 1.08390 D65 1.26261 -0.00001 0.00000 -0.00383 -0.00384 1.25877 D66 1.37476 0.00000 0.00000 -0.00621 -0.00621 1.36855 D67 -0.99370 0.00000 0.00000 -0.00471 -0.00471 -0.99840 D68 2.67820 0.00001 0.00000 -0.00434 -0.00434 2.67386 D69 3.09795 0.00000 0.00000 0.00137 0.00137 3.09932 D70 -1.11231 0.00002 0.00000 0.00141 0.00141 -1.11089 D71 1.00781 0.00001 0.00000 0.00137 0.00137 1.00918 D72 -1.48646 0.00001 0.00000 0.00116 0.00116 -1.48530 D73 0.65194 0.00000 0.00000 0.00093 0.00093 0.65287 D74 2.74021 0.00001 0.00000 0.00105 0.00105 2.74127 D75 -1.04430 -0.00001 0.00000 -0.00223 -0.00223 -1.04653 D76 1.09247 -0.00001 0.00000 -0.00244 -0.00244 1.09003 D77 -3.08189 0.00000 0.00000 -0.00225 -0.00225 -3.08414 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015998 0.001800 NO RMS Displacement 0.003208 0.001200 NO Predicted change in Energy=-9.002957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RHF|3-21G|C8H14O2|JL5810|12-Mar-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cyclohexene O Me on ethene TS HF 3-21G optimisation frequency||0,1|C,-1.2242936979,1 .4513157969,0.0151180928|H,-2.2208212168,1.4764147786,-0.3822443783|C, -0.415624935,0.3518586672,-0.27606691|H,-0.8396048845,-0.4529051525,-0 .8468481597|C,-0.6769633559,2.5996734806,0.5267208514|H,-1.2675916654, 3.4935255611,0.5840962031|H,0.1325020897,2.543937701,1.2278455994|C,0. 9408571638,0.3888838424,-0.0963801286|H,1.375731261,0.9636394018,0.695 9566195|H,1.5556873757,-0.4111851114,-0.4644723605|C,0.7063502827,3.19 77017724,-1.0029461919|C,1.5056501504,2.1575827091,-1.4193673817|H,1.1 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File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:32:14 2013.