Entering Link 1 = C:\G09W\l1.exe PID= 5680. 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 01-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1 210endoTSopt2.chk ----------------------------------------------- # opt=(qst3,noeigen) freq am1 geom=connectivity ----------------------------------------------- 1/5=1,11=1,14=-1,18=20,26=1,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.2927 1.5857 -4.27551 C 0.14124 0.73612 -3.32222 C -1.20751 -0.76081 0.00028 C 0.12507 -1.4087 -0.00009 C 0.12509 1.4087 0.00007 C -1.2075 0.76083 -0.00027 H -1.77355 -1.12714 0.90153 H -1.77444 -1.12777 -0.90014 H -1.77357 1.12717 -0.90149 H -1.77439 1.12778 0.90017 H 0.11221 2.50973 0.0002 H 0.11218 -2.50973 -0.00027 C 1.27921 0.72385 0.00013 H 2.25507 1.23143 0.00035 C 1.2792 -0.72387 -0.00012 H 2.25506 -1.23145 -0.00033 H 0.21176 2.42339 -4.75821 H 1.10039 0.68357 -2.80601 C -1.69668 1.20427 -4.63018 C -0.96535 -0.22758 -3.02353 O -2.52837 1.63065 -5.40891 O -1.09776 -1.17026 -2.26607 O -2.06533 0.0948 -3.84333 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.10276 0.77428 -0.75157 C 0.10301 -0.77477 -0.75108 C -2.35377 -0.76328 -0.57778 C -1.07397 -1.28988 0.09017 C -1.07394 1.28958 0.08996 C -2.35384 0.76293 -0.57774 H -2.41636 -1.15375 -1.62482 H -3.24155 -1.1511 -0.01737 H -2.4166 1.15343 -1.62476 H -3.24156 1.15069 -0.01719 H -1.065 2.40693 0.12869 H -1.06506 -2.40723 0.1291 C -0.9941 0.67182 1.45721 H -0.94807 1.31518 2.34033 C -0.99426 -0.67193 1.45733 H -0.94833 -1.31516 2.34055 H 0.02616 1.18188 -1.79318 H 0.02715 -1.18307 -1.79252 C 1.45385 1.14297 -0.18345 C 1.45375 -1.14267 -0.1816 O 2.00122 2.20994 0.04045 O 2.00278 -2.20931 0.03969 O 2.20504 0.00036 0.10767 ---------------- Endo TS opt qst2 ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.61168 0.84806 -1.11576 C 0.61215 -0.55194 -1.115 C -2.35377 -0.76328 -0.57778 C -1.07397 -1.28988 0.09017 C -1.07394 1.28958 0.08996 C -2.35384 0.76293 -0.57774 H -2.41636 -1.15375 -1.62482 H -3.24155 -1.1511 -0.01737 H -2.4166 1.15343 -1.62476 H -3.24156 1.15069 -0.01719 H -1.065 2.40693 0.12869 H -1.06506 -2.40723 0.1291 C -0.9941 0.67182 1.45721 H -0.94807 1.31518 2.34033 C -0.99426 -0.67193 1.45733 H -0.94833 -1.31516 2.34055 H 0.53508 1.25566 -2.15737 H 0.53629 -0.96024 -2.15643 C 1.45385 1.14297 -0.18345 C 1.45375 -1.14267 -0.1816 O 2.00122 2.20994 0.04045 O 2.00278 -2.20931 0.03969 O 2.20504 0.00036 0.10767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 1.3486 1.549 estimate D2E/DX2 ! ! R2 R(1,5) 2.119 4.2996 1.5357 estimate D2E/DX2 ! ! R3 R(1,17) 1.1211 1.0905 1.1211 estimate D2E/DX2 ! ! R4 R(1,19) 1.2905 1.4975 1.5113 estimate D2E/DX2 ! ! R5 R(2,4) 2.2 3.9544 1.5357 estimate D2E/DX2 ! ! R6 R(2,18) 1.1212 1.0905 1.1212 estimate D2E/DX2 ! ! R7 R(2,20) 1.3887 1.4975 1.5113 estimate D2E/DX2 ! ! R8 R(3,4) 1.5367 1.4817 1.5367 estimate D2E/DX2 ! ! R9 R(3,6) 1.5262 1.5216 1.5262 estimate D2E/DX2 ! ! R10 R(3,7) 1.1192 1.1255 1.1192 estimate D2E/DX2 ! ! R11 R(3,8) 1.1192 1.1255 1.1192 estimate D2E/DX2 ! ! R12 R(4,12) 1.1181 1.1011 1.1181 estimate D2E/DX2 ! ! R13 R(4,15) 1.5024 1.342 1.5024 estimate D2E/DX2 ! ! R14 R(5,6) 1.5367 1.4817 1.5367 estimate D2E/DX2 ! ! R15 R(5,11) 1.1181 1.1011 1.1181 estimate D2E/DX2 ! ! R16 R(5,13) 1.5025 1.342 1.5025 estimate D2E/DX2 ! ! R17 R(6,9) 1.1192 1.1255 1.1192 estimate D2E/DX2 ! ! R18 R(6,10) 1.1192 1.1255 1.1192 estimate D2E/DX2 ! ! R19 R(8,22) 5.3503 1.5249 5.3503 estimate D2E/DX2 ! ! R20 R(13,14) 1.0936 1.1 1.0936 estimate D2E/DX2 ! ! R21 R(13,15) 1.3437 1.4477 1.3437 estimate D2E/DX2 ! ! R22 R(15,16) 1.0936 1.1 1.0936 estimate D2E/DX2 ! ! R23 R(19,21) 1.2199 1.2165 1.2199 estimate D2E/DX2 ! ! R24 R(19,23) 1.3981 1.4092 1.3981 estimate D2E/DX2 ! ! R25 R(20,22) 1.2199 1.2165 1.2199 estimate D2E/DX2 ! ! R26 R(20,23) 1.3981 1.4092 1.3981 estimate D2E/DX2 ! ! A1 A(2,1,5) 102.024 40.5269 109.6028 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.3514 130.3873 111.3375 estimate D2E/DX2 ! ! A3 A(2,1,19) 103.1743 107.9764 104.1047 estimate D2E/DX2 ! ! A4 A(5,1,17) 113.4872 115.2676 109.5582 estimate D2E/DX2 ! ! A5 A(5,1,19) 93.4648 108.4296 113.3999 estimate D2E/DX2 ! ! A6 A(17,1,19) 129.2489 121.6363 108.7614 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.6011 159.0994 109.6016 estimate D2E/DX2 ! ! A8 A(1,2,18) 111.3238 130.3873 111.3377 estimate D2E/DX2 ! ! A9 A(1,2,20) 115.2107 107.9764 104.1039 estimate D2E/DX2 ! ! A10 A(4,2,18) 109.5626 65.1515 109.5626 estimate D2E/DX2 ! ! A11 A(4,2,20) 87.3398 58.6916 113.385 estimate D2E/DX2 ! ! A12 A(18,2,20) 120.6923 121.6363 108.7735 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.0426 115.9283 110.0426 estimate D2E/DX2 ! ! A14 A(4,3,7) 109.4909 108.0698 109.4909 estimate D2E/DX2 ! ! A15 A(4,3,8) 108.9188 108.0736 108.9188 estimate D2E/DX2 ! ! A16 A(6,3,7) 110.42 109.0118 110.42 estimate D2E/DX2 ! ! A17 A(6,3,8) 110.2714 109.0105 110.2714 estimate D2E/DX2 ! ! A18 A(7,3,8) 107.648 106.3286 107.648 estimate D2E/DX2 ! ! A19 A(2,4,3) 106.573 76.5101 106.573 estimate D2E/DX2 ! ! A20 A(2,4,12) 110.3759 122.838 110.3759 estimate D2E/DX2 ! ! A21 A(2,4,15) 108.6543 73.7211 108.6543 estimate D2E/DX2 ! ! A22 A(3,4,12) 111.361 115.2578 111.361 estimate D2E/DX2 ! ! A23 A(3,4,15) 107.3835 123.3875 107.3835 estimate D2E/DX2 ! ! A24 A(12,4,15) 112.2679 121.3546 112.2679 estimate D2E/DX2 ! ! A25 A(1,5,6) 110.1155 86.0078 106.5647 estimate D2E/DX2 ! ! A26 A(1,5,11) 102.8017 87.5825 110.3765 estimate D2E/DX2 ! ! A27 A(1,5,13) 112.9459 96.0049 108.6619 estimate D2E/DX2 ! ! A28 A(6,5,11) 111.3594 115.2577 111.3594 estimate D2E/DX2 ! ! A29 A(6,5,13) 107.3832 123.3875 107.3832 estimate D2E/DX2 ! ! A30 A(11,5,13) 112.2696 121.3548 112.2696 estimate D2E/DX2 ! ! A31 A(3,6,5) 110.0411 115.9283 110.0411 estimate D2E/DX2 ! ! A32 A(3,6,9) 110.4185 109.0121 110.4185 estimate D2E/DX2 ! ! A33 A(3,6,10) 110.2739 109.0099 110.2739 estimate D2E/DX2 ! ! A34 A(5,6,9) 109.4884 108.0703 109.4884 estimate D2E/DX2 ! ! A35 A(5,6,10) 108.9215 108.0731 108.9215 estimate D2E/DX2 ! ! A36 A(9,6,10) 107.6485 106.3289 107.6485 estimate D2E/DX2 ! ! A37 A(3,8,22) 45.2807 120.1422 45.2807 estimate D2E/DX2 ! ! A38 A(5,13,14) 119.684 121.8352 119.684 estimate D2E/DX2 ! ! A39 A(5,13,15) 114.2828 120.6841 114.2828 estimate D2E/DX2 ! ! A40 A(14,13,15) 126.0321 117.4806 126.0321 estimate D2E/DX2 ! ! A41 A(4,15,13) 114.2821 120.6842 114.2821 estimate D2E/DX2 ! ! A42 A(4,15,16) 119.6843 121.8352 119.6843 estimate D2E/DX2 ! ! A43 A(13,15,16) 126.0326 117.4806 126.0326 estimate D2E/DX2 ! ! A44 A(1,19,21) 128.7034 134.6932 133.1168 estimate D2E/DX2 ! ! A45 A(1,19,23) 108.3184 108.2733 111.0526 estimate D2E/DX2 ! ! A46 A(21,19,23) 115.8182 117.0335 115.8182 estimate D2E/DX2 ! ! A47 A(2,20,22) 140.0519 134.6932 133.1129 estimate D2E/DX2 ! ! A48 A(2,20,23) 96.7166 108.2733 111.0523 estimate D2E/DX2 ! ! A49 A(22,20,23) 115.8154 117.0335 115.8154 estimate D2E/DX2 ! ! A50 A(8,22,20) 51.9735 125.7624 51.9735 estimate D2E/DX2 ! ! A51 A(19,23,20) 109.6558 107.5007 109.6558 estimate D2E/DX2 ! ! D1 D(5,1,2,4) 0.0412 50.5595 0.0293 estimate D2E/DX2 ! ! D2 D(5,1,2,18) 121.4113 -82.3764 121.409 estimate D2E/DX2 ! ! D3 D(5,1,2,20) -96.4585 97.5819 -121.5646 estimate D2E/DX2 ! ! D4 D(17,1,2,4) -121.3431 132.9359 -121.3455 estimate D2E/DX2 ! ! D5 D(17,1,2,18) 0.027 0.0 0.0342 estimate D2E/DX2 ! ! D6 D(17,1,2,20) 142.1572 179.9583 117.0606 estimate D2E/DX2 ! ! D7 D(19,1,2,4) 96.5478 -47.0224 121.6419 estimate D2E/DX2 ! ! D8 D(19,1,2,18) -142.0821 -179.9583 -116.9784 estimate D2E/DX2 ! ! D9 D(19,1,2,20) 0.0481 0.0 0.048 estimate D2E/DX2 ! ! D10 D(2,1,5,6) -63.2165 -86.5663 -60.9748 estimate D2E/DX2 ! ! D11 D(2,1,5,11) 178.0336 157.8992 177.9721 estimate D2E/DX2 ! ! D12 D(2,1,5,13) 56.821 36.6184 54.458 estimate D2E/DX2 ! ! D13 D(17,1,5,6) 56.6802 150.031 61.4655 estimate D2E/DX2 ! ! D14 D(17,1,5,11) -62.0697 34.4964 -59.5875 estimate D2E/DX2 ! ! D15 D(17,1,5,13) 176.7177 -86.7843 176.8984 estimate D2E/DX2 ! ! D16 D(19,1,5,6) -167.4781 9.7973 -176.8229 estimate D2E/DX2 ! ! D17 D(19,1,5,11) 73.772 -105.7373 62.1241 estimate D2E/DX2 ! ! D18 D(19,1,5,13) -47.4407 132.982 -61.3901 estimate D2E/DX2 ! ! D19 D(2,1,19,21) 164.4018 179.9897 179.6426 estimate D2E/DX2 ! ! D20 D(2,1,19,23) 15.8475 -0.006 1.015 estimate D2E/DX2 ! ! D21 D(5,1,19,21) -92.3884 137.2285 -61.3016 estimate D2E/DX2 ! ! D22 D(5,1,19,23) 119.0573 -42.7673 120.0709 estimate D2E/DX2 ! ! D23 D(17,1,19,21) 32.0176 0.0271 60.8542 estimate D2E/DX2 ! ! D24 D(17,1,19,23) -116.5367 -179.9687 -117.7733 estimate D2E/DX2 ! ! D25 D(1,2,4,3) 60.9163 1.9254 60.9339 estimate D2E/DX2 ! ! D26 D(1,2,4,12) -178.024 113.4823 -178.0064 estimate D2E/DX2 ! ! D27 D(1,2,4,15) -54.5174 -129.344 -54.4998 estimate D2E/DX2 ! ! D28 D(18,2,4,3) -61.5087 144.0075 -61.5087 estimate D2E/DX2 ! ! D29 D(18,2,4,12) 59.5509 -104.4356 59.5509 estimate D2E/DX2 ! ! D30 D(18,2,4,15) -176.9425 12.7381 -176.9425 estimate D2E/DX2 ! ! D31 D(20,2,4,3) 176.7711 -52.6138 176.7711 estimate D2E/DX2 ! ! D32 D(20,2,4,12) -62.1692 58.9431 -62.1692 estimate D2E/DX2 ! ! D33 D(20,2,4,15) 61.3374 176.1168 61.3374 estimate D2E/DX2 ! ! D34 D(1,2,20,22) -160.639 -179.9897 -179.3824 estimate D2E/DX2 ! ! D35 D(1,2,20,23) -15.2021 0.006 -1.0986 estimate D2E/DX2 ! ! D36 D(4,2,20,22) 88.9157 -17.7773 61.5716 estimate D2E/DX2 ! ! D37 D(4,2,20,23) -125.6474 162.2185 -120.1445 estimate D2E/DX2 ! ! D38 D(18,2,20,22) -22.3211 -0.0271 -60.5885 estimate D2E/DX2 ! ! D39 D(18,2,20,23) 123.1158 179.9687 117.6953 estimate D2E/DX2 ! ! D40 D(6,3,4,2) -61.2465 -59.7397 -61.2465 estimate D2E/DX2 ! ! D41 D(6,3,4,12) 178.3252 -179.9661 178.3252 estimate D2E/DX2 ! ! D42 D(6,3,4,15) 55.04 0.0387 55.04 estimate D2E/DX2 ! ! D43 D(7,3,4,2) 60.2933 177.6011 60.2933 estimate D2E/DX2 ! ! D44 D(7,3,4,12) -60.135 57.3747 -60.135 estimate D2E/DX2 ! ! D45 D(7,3,4,15) 176.5798 -122.6205 176.5798 estimate D2E/DX2 ! ! D46 D(8,3,4,2) 177.7626 62.9208 177.7626 estimate D2E/DX2 ! ! D47 D(8,3,4,12) 57.3344 -57.3056 57.3344 estimate D2E/DX2 ! ! D48 D(8,3,4,15) -65.9508 122.6992 -65.9508 estimate D2E/DX2 ! ! D49 D(4,3,6,5) 0.0123 -0.0512 0.0123 estimate D2E/DX2 ! ! D50 D(4,3,6,9) 120.9913 122.1112 120.9913 estimate D2E/DX2 ! ! D51 D(4,3,6,10) -120.1678 -122.2157 -120.1678 estimate D2E/DX2 ! ! D52 D(7,3,6,5) -120.9718 122.1103 -120.9718 estimate D2E/DX2 ! ! D53 D(7,3,6,9) 0.0072 -115.7272 0.0072 estimate D2E/DX2 ! ! D54 D(7,3,6,10) 118.8481 -0.0541 118.8481 estimate D2E/DX2 ! ! D55 D(8,3,6,5) 120.1884 -122.2168 120.1884 estimate D2E/DX2 ! ! D56 D(8,3,6,9) -118.8326 -0.0544 -118.8326 estimate D2E/DX2 ! ! D57 D(8,3,6,10) 0.0083 115.6188 0.0083 estimate D2E/DX2 ! ! D58 D(4,3,8,22) -10.6428 -46.3692 -10.6428 estimate D2E/DX2 ! ! D59 D(6,3,8,22) -131.4935 80.4225 -131.4935 estimate D2E/DX2 ! ! D60 D(7,3,8,22) 107.9885 -162.1922 107.9885 estimate D2E/DX2 ! ! D61 D(2,4,15,13) 57.2584 61.0801 57.2584 estimate D2E/DX2 ! ! D62 D(2,4,15,16) -123.0683 -118.919 -123.0683 estimate D2E/DX2 ! ! D63 D(3,4,15,13) -57.6487 -0.005 -57.6487 estimate D2E/DX2 ! ! D64 D(3,4,15,16) 122.0245 179.9958 122.0245 estimate D2E/DX2 ! ! D65 D(12,4,15,13) 179.6249 -179.9999 179.6249 estimate D2E/DX2 ! ! D66 D(12,4,15,16) -0.7018 0.0009 -0.7018 estimate D2E/DX2 ! ! D67 D(1,5,6,3) 68.2928 94.6011 61.2363 estimate D2E/DX2 ! ! D68 D(1,5,6,9) -53.2425 -28.0589 -60.299 estimate D2E/DX2 ! ! D69 D(1,5,6,10) -170.7125 -142.7395 -177.769 estimate D2E/DX2 ! ! D70 D(11,5,6,3) -178.3408 -179.969 -178.3408 estimate D2E/DX2 ! ! D71 D(11,5,6,9) 60.1239 57.371 60.1239 estimate D2E/DX2 ! ! D72 D(11,5,6,10) -57.3462 -57.3097 -57.3462 estimate D2E/DX2 ! ! D73 D(13,5,6,3) -55.0548 0.0357 -55.0548 estimate D2E/DX2 ! ! D74 D(13,5,6,9) -176.5901 -122.6243 -176.5901 estimate D2E/DX2 ! ! D75 D(13,5,6,10) 65.9399 122.695 65.9399 estimate D2E/DX2 ! ! D76 D(1,5,13,14) 116.3854 90.8292 123.0768 estimate D2E/DX2 ! ! D77 D(1,5,13,15) -63.9563 -89.1702 -57.2648 estimate D2E/DX2 ! ! D78 D(6,5,13,14) -122.0221 179.9975 -122.0221 estimate D2E/DX2 ! ! D79 D(6,5,13,15) 57.6363 -0.0018 57.6363 estimate D2E/DX2 ! ! D80 D(11,5,13,14) 0.7031 0.0025 0.7031 estimate D2E/DX2 ! ! D81 D(11,5,13,15) -179.6385 -179.9969 -179.6385 estimate D2E/DX2 ! ! D82 D(3,8,22,20) 32.8426 -81.5741 32.8426 estimate D2E/DX2 ! ! D83 D(5,13,15,4) 0.0121 -0.0152 0.0121 estimate D2E/DX2 ! ! D84 D(5,13,15,16) -179.6369 179.984 -179.6369 estimate D2E/DX2 ! ! D85 D(14,13,15,4) 179.645 179.9853 179.645 estimate D2E/DX2 ! ! D86 D(14,13,15,16) -0.004 -0.0155 -0.004 estimate D2E/DX2 ! ! D87 D(1,19,23,20) -27.539 0.0097 -1.7626 estimate D2E/DX2 ! ! D88 D(21,19,23,20) 179.3503 -179.9869 179.3503 estimate D2E/DX2 ! ! D89 D(2,20,22,8) -65.0863 97.7314 -28.1185 estimate D2E/DX2 ! ! D90 D(23,20,22,8) 153.6607 -82.2641 153.6607 estimate D2E/DX2 ! ! D91 D(2,20,23,19) 24.2741 -0.0097 1.7964 estimate D2E/DX2 ! ! D92 D(22,20,23,19) -179.5953 179.9869 -179.5953 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 0.611682 0.848058 -1.115762 2 6 0 0.612150 -0.551942 -1.115000 3 6 0 -2.353768 -0.763276 -0.577778 4 6 0 -1.073970 -1.289882 0.090174 5 6 0 -1.073942 1.289577 0.089964 6 6 0 -2.353836 0.762933 -0.577740 7 1 0 -2.416364 -1.153754 -1.624820 8 1 0 -3.241547 -1.151097 -0.017369 9 1 0 -2.416599 1.153428 -1.624763 10 1 0 -3.241556 1.150693 -0.017190 11 1 0 -1.064997 2.406934 0.128689 12 1 0 -1.065061 -2.407233 0.129098 13 6 0 -0.994099 0.671816 1.457208 14 1 0 -0.948069 1.315182 2.340333 15 6 0 -0.994264 -0.671925 1.457325 16 1 0 -0.948331 -1.315157 2.340554 17 1 0 0.535078 1.255659 -2.157371 18 1 0 0.536293 -0.960238 -2.156433 19 6 0 1.453853 1.142974 -0.183453 20 6 0 1.453747 -1.142666 -0.181600 21 8 0 2.001217 2.209935 0.040453 22 8 0 2.002785 -2.209309 0.039688 23 8 0 2.205036 0.000356 0.107669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400000 0.000000 3 C 3.417560 3.021579 0.000000 4 C 2.977665 2.200000 1.536671 0.000000 5 C 2.118972 2.772370 2.509589 2.579459 0.000000 6 C 3.015130 3.288558 1.526209 2.509625 1.536656 7 H 3.665440 3.129535 1.119236 2.182145 3.272988 8 H 4.477774 4.051513 1.119203 2.174676 3.266025 9 H 3.085906 3.513042 2.184921 3.273137 2.182098 10 H 4.018195 4.353757 2.183049 3.265940 2.174700 11 H 2.605764 3.621399 3.494318 3.697028 1.118064 12 H 3.867565 2.793371 2.205229 1.118064 3.697028 13 C 3.038053 3.270149 2.837139 2.392367 1.502451 14 H 3.820421 4.226081 3.848552 3.444623 2.254032 15 C 3.392666 3.035098 2.449131 1.502440 2.392387 16 H 4.365691 3.867616 3.285801 2.254026 3.444644 17 H 1.121141 2.088037 3.862207 3.757695 2.764165 18 H 2.087729 1.121179 3.298999 2.783677 3.563821 19 C 1.290515 2.109262 4.276360 3.519027 2.546762 20 C 2.354722 1.388696 3.846825 2.546544 3.518347 21 O 2.263261 3.300385 5.309245 4.659181 3.210314 22 O 3.552144 2.452353 4.631612 3.211591 4.659504 23 O 2.180404 2.082604 4.672865 3.523762 3.523365 6 7 8 9 10 6 C 0.000000 7 H 2.184943 0.000000 8 H 2.183016 1.806885 0.000000 9 H 1.119233 2.307182 2.928325 0.000000 10 H 1.119205 2.928462 2.301790 1.806890 0.000000 11 H 2.205195 4.192790 4.173522 2.544150 2.517306 12 H 3.494355 2.544299 2.517225 4.192969 4.173412 13 C 2.449122 3.854146 3.247832 3.428411 2.730245 14 H 3.285774 4.896322 4.111123 4.231398 3.293183 15 C 2.837031 3.428432 2.730313 3.854117 3.247530 16 H 3.848421 4.231473 3.293259 4.896270 4.110749 17 H 3.329239 3.847062 4.963363 3.001086 4.342160 18 H 3.716777 3.006367 4.345583 3.670126 4.827477 19 C 3.846867 4.725577 5.228492 4.130119 4.698358 20 C 4.276204 4.130468 4.698173 4.725923 5.228039 21 O 4.630601 5.796771 6.227877 4.838001 5.349017 22 O 5.309952 4.838766 5.350335 5.797357 6.228640 23 O 4.672753 5.068612 5.568370 5.068570 5.568144 11 12 13 14 15 11 H 0.000000 12 H 4.814167 0.000000 13 C 2.186464 3.354021 0.000000 14 H 2.469203 4.331238 1.093594 0.000000 15 C 3.354050 2.186434 1.343741 2.174955 0.000000 16 H 4.331272 2.469169 2.174961 2.630339 1.093595 17 H 3.018566 4.604906 3.967926 4.736307 4.372698 18 H 4.373072 3.143530 4.250188 5.253739 3.935095 19 C 2.835425 4.364239 2.984330 3.488321 3.461111 20 C 4.363486 2.835499 3.459767 4.262615 2.983359 21 O 3.073803 5.543299 3.653070 3.845558 4.391532 22 O 5.543366 3.075524 4.392216 5.140286 3.654524 23 O 4.060194 4.060847 3.536464 4.081131 3.536814 16 17 18 19 20 16 H 0.000000 17 H 5.388963 0.000000 18 H 4.748997 2.215897 0.000000 19 C 4.264212 2.180183 3.026230 0.000000 20 C 3.487261 3.240307 2.185170 2.285641 0.000000 21 O 5.139705 2.809028 4.125810 1.219896 3.404257 22 O 3.847412 4.357434 2.921254 3.404250 1.219893 23 O 4.081675 3.081388 2.972138 1.398071 1.398074 21 22 23 21 O 0.000000 22 O 4.419244 0.000000 23 O 2.219977 2.219943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594886 -0.848809 -1.010883 2 6 0 -0.579577 0.550549 -1.050432 3 6 0 2.410679 0.739604 -0.659837 4 6 0 1.170018 1.300941 0.052215 5 6 0 1.140978 -1.277290 0.126316 6 6 0 2.393589 -0.785874 -0.615835 7 1 0 2.427911 1.099535 -1.719479 8 1 0 3.328353 1.131888 -0.153277 9 1 0 2.402207 -1.206545 -1.652968 10 1 0 3.302491 -1.168796 -0.086789 11 1 0 1.121318 -2.392906 0.197592 12 1 0 1.175530 2.418969 0.059310 13 6 0 1.133050 -0.620202 1.477438 14 1 0 1.121744 -1.237737 2.379919 15 6 0 1.148329 0.722898 1.438837 16 1 0 1.151590 1.391347 2.304352 17 1 0 -0.572379 -1.286599 -2.042769 18 1 0 -0.548634 0.928280 -2.105611 19 6 0 -1.395135 -1.106646 -0.031827 20 6 0 -1.369242 1.177952 -0.095827 21 8 0 -1.943220 -2.159879 0.248260 22 8 0 -1.895135 2.257249 0.120260 23 8 0 -2.118764 0.053108 0.261321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569859 0.8442655 0.6548633 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3488202321 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.119889829747 A.U. after 15 cycles Convg = 0.4728D-08 -V/T = 1.0025 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.61008 -1.44890 -1.44278 -1.37037 -1.24979 Alpha occ. eigenvalues -- -1.18281 -1.14191 -1.01564 -0.87630 -0.85593 Alpha occ. eigenvalues -- -0.82292 -0.81488 -0.68425 -0.66337 -0.65577 Alpha occ. eigenvalues -- -0.65200 -0.62839 -0.60214 -0.58617 -0.55905 Alpha occ. eigenvalues -- -0.54688 -0.53760 -0.53473 -0.51662 -0.50754 Alpha occ. eigenvalues -- -0.47657 -0.47311 -0.44780 -0.44526 -0.44185 Alpha occ. eigenvalues -- -0.42100 -0.41998 -0.38482 -0.34619 Alpha virt. eigenvalues -- -0.04042 -0.02923 0.01278 0.04205 0.05131 Alpha virt. eigenvalues -- 0.09586 0.10789 0.10959 0.11493 0.11699 Alpha virt. eigenvalues -- 0.12405 0.12536 0.12659 0.13197 0.13615 Alpha virt. eigenvalues -- 0.13939 0.14825 0.14993 0.15163 0.15383 Alpha virt. eigenvalues -- 0.15429 0.15579 0.15817 0.17218 0.18540 Alpha virt. eigenvalues -- 0.20402 0.23409 0.23769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.195892 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.219589 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151390 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.085355 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.054029 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151756 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.905831 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900562 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.905744 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897476 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871967 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.160342 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842915 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151258 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844805 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.810584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839844 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.655699 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.645068 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.278902 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.258351 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.295869 Mulliken atomic charges: 1 1 C -0.195892 2 C -0.219589 3 C -0.151390 4 C -0.085355 5 C -0.054029 6 C -0.151756 7 H 0.094169 8 H 0.099438 9 H 0.094256 10 H 0.102524 11 H 0.123230 12 H 0.128033 13 C -0.160342 14 H 0.157085 15 C -0.151258 16 H 0.155195 17 H 0.189416 18 H 0.160156 19 C 0.344301 20 C 0.354932 21 O -0.278902 22 O -0.258351 23 O -0.295869 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006476 2 C -0.059433 3 C 0.042217 4 C 0.042678 5 C 0.069201 6 C 0.045024 13 C -0.003258 15 C 0.003937 19 C 0.344301 20 C 0.354932 21 O -0.278902 22 O -0.258351 23 O -0.295869 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5821 Y= -0.0535 Z= -1.7334 Tot= 6.8067 N-N= 4.683488202321D+02 E-N=-8.386496582783D+02 KE=-4.708137165653D+01 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 -0.229608531 -0.014429944 -0.134439738 2 6 -0.163529037 -0.105963238 -0.083937167 3 6 0.030566354 0.002484368 -0.005839349 4 6 -0.023919765 0.009482446 0.020119591 5 6 -0.023009437 0.008528662 0.017990099 6 6 0.031059703 -0.003735371 -0.007089109 7 1 0.000129558 0.000060177 0.000062684 8 1 0.000899133 -0.001343125 0.001261758 9 1 0.000035157 -0.000082541 -0.000007220 10 1 0.001349776 0.001494507 0.001532203 11 1 0.010653732 -0.008316230 -0.007690775 12 1 0.014391892 0.009822093 -0.010376534 13 6 0.011837071 0.020509993 -0.040528742 14 1 0.003290534 0.001096867 -0.000182280 15 6 0.010065931 -0.021916900 -0.041250061 16 1 0.003340529 -0.000882106 0.000184030 17 1 -0.007796068 0.015841701 0.017296405 18 1 -0.009016836 -0.013136431 0.013843405 19 6 0.182032978 0.097873957 0.105942783 20 6 0.080604950 -0.021908795 -0.000884224 21 8 0.020201683 0.032223987 0.039466255 22 8 -0.009680689 -0.010140501 0.016512493 23 8 0.066101383 0.002436426 0.098013494 ------------------------------------------------------------------- Cartesian Forces: Max 0.229608531 RMS 0.054456081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.287109833 RMS 0.029193679 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00541 0.01016 0.01311 0.01674 0.01802 Eigenvalues --- 0.01917 0.01990 0.02674 0.03338 0.03484 Eigenvalues --- 0.03622 0.04047 0.04169 0.04272 0.04619 Eigenvalues --- 0.04802 0.05022 0.05032 0.05220 0.05850 Eigenvalues --- 0.06050 0.06281 0.06383 0.06950 0.07634 Eigenvalues --- 0.07872 0.08008 0.08199 0.08627 0.09313 Eigenvalues --- 0.09710 0.11385 0.12945 0.13219 0.14417 Eigenvalues --- 0.16000 0.16000 0.17423 0.20371 0.21810 Eigenvalues --- 0.24063 0.26204 0.27675 0.28996 0.30270 Eigenvalues --- 0.31100 0.31444 0.31448 0.31641 0.31642 Eigenvalues --- 0.31644 0.31761 0.31761 0.33629 0.34400 Eigenvalues --- 0.34401 0.41325 0.43565 0.44571 0.50897 Eigenvalues --- 0.63881 0.89542 0.954291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D57 D54 D56 D53 D55 1 0.24066 0.24011 0.23943 0.23889 0.21679 D52 D51 D50 D49 D82 1 0.21624 0.21564 0.21441 0.19176 -0.18209 QST in optimization variable space. Eigenvectors 1 and 27 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.08971 -0.08971 -0.14870 0.08008 2 R2 -0.45750 0.45750 -0.00214 0.01016 3 R3 0.00075 -0.00075 -0.00358 0.01311 4 R4 0.13954 -0.13954 -0.00061 0.01674 5 R5 -0.48353 0.48353 -0.00017 0.01802 6 R6 0.00075 -0.00075 -0.00359 0.01917 7 R7 0.07134 -0.07134 -0.00237 0.01990 8 R8 0.00516 -0.00516 0.01318 0.02674 9 R9 0.00979 -0.00979 0.00580 0.03338 10 R10 -0.00016 0.00016 -0.00769 0.03484 11 R11 0.00478 -0.00478 0.00334 0.03622 12 R12 0.00042 -0.00042 -0.00486 0.04047 13 R13 0.00754 -0.00754 0.00354 0.04169 14 R14 -0.00269 0.00269 -0.00576 0.04272 15 R15 0.00042 -0.00042 -0.00139 0.04619 16 R16 -0.00291 0.00291 0.00736 0.04802 17 R17 -0.00016 0.00016 -0.00423 0.05022 18 R18 -0.00016 0.00016 -0.00069 0.05032 19 R19 0.09560 -0.09560 0.01302 0.05220 20 R20 -0.00016 0.00016 -0.01112 0.05850 21 R21 -0.00652 0.00652 -0.00635 0.06050 22 R22 -0.00016 0.00016 0.00505 0.06281 23 R23 0.00008 -0.00008 -0.00372 0.06383 24 R24 -0.00002 0.00002 -0.01275 0.06950 25 R25 -0.00178 0.00178 0.01115 0.07634 26 R26 0.01087 -0.01087 0.00119 0.07872 27 A1 0.07076 -0.07076 -0.00081 0.00541 28 A2 -0.01314 0.01314 -0.00218 0.08199 29 A3 0.01840 -0.01840 0.00557 0.08627 30 A4 -0.04126 0.04126 -0.01538 0.09313 31 A5 0.12716 -0.12716 -0.01162 0.09710 32 A6 -0.10726 0.10726 -0.01981 0.11385 33 A7 -0.03305 0.03305 -0.00664 0.12945 34 A8 0.00115 -0.00115 -0.00540 0.13219 35 A9 -0.07249 0.07249 0.00773 0.14417 36 A10 0.00598 -0.00598 0.00029 0.16000 37 A11 0.16903 -0.16903 0.00052 0.16000 38 A12 -0.03007 0.03007 0.01093 0.17423 39 A13 -0.00567 0.00567 0.01724 0.20371 40 A14 -0.01991 0.01991 -0.02734 0.21810 41 A15 -0.00376 0.00376 -0.01314 0.24063 42 A16 0.00411 -0.00411 0.00224 0.26204 43 A17 -0.00953 0.00953 -0.00876 0.27675 44 A18 0.03528 -0.03528 -0.00221 0.28996 45 A19 0.01073 -0.01073 0.01504 0.30270 46 A20 -0.00839 0.00839 -0.03091 0.31100 47 A21 0.01526 -0.01526 -0.00381 0.31444 48 A22 -0.00133 0.00133 -0.00493 0.31448 49 A23 -0.00910 0.00910 -0.00004 0.31641 50 A24 -0.00587 0.00587 0.00000 0.31642 51 A25 -0.02007 0.02007 0.00012 0.31644 52 A26 0.04940 -0.04940 -0.00537 0.31761 53 A27 -0.01715 0.01715 -0.00385 0.31761 54 A28 -0.00822 0.00822 0.01516 0.33629 55 A29 0.00095 -0.00095 0.00042 0.34400 56 A30 -0.00499 0.00499 0.00033 0.34401 57 A31 -0.00560 0.00560 0.00360 0.41325 58 A32 0.00367 -0.00367 0.04507 0.43565 59 A33 -0.00063 0.00063 0.03822 0.44571 60 A34 0.00211 -0.00211 0.02578 0.50897 61 A35 0.00096 -0.00096 0.14435 0.63881 62 A36 -0.00039 0.00039 -0.00298 0.89542 63 A37 0.01054 -0.01054 0.02224 0.95429 64 A38 0.00269 -0.00269 0.000001000.00000 65 A39 -0.00784 0.00784 0.000001000.00000 66 A40 0.00514 -0.00514 0.000001000.00000 67 A41 0.00186 -0.00186 0.000001000.00000 68 A42 -0.00213 0.00213 0.000001000.00000 69 A43 0.00027 -0.00027 0.000001000.00000 70 A44 0.04283 -0.04283 0.000001000.00000 71 A45 0.02754 -0.02754 0.000001000.00000 72 A46 0.01925 -0.01925 0.000001000.00000 73 A47 -0.01218 0.01218 0.000001000.00000 74 A48 0.09828 -0.09828 0.000001000.00000 75 A49 -0.00270 0.00270 0.000001000.00000 76 A50 -0.03101 0.03101 0.000001000.00000 77 A51 0.00960 -0.00960 0.000001000.00000 78 D1 -0.00141 0.00141 0.000001000.00000 79 D2 -0.01542 0.01542 0.000001000.00000 80 D3 -0.15392 0.15392 0.000001000.00000 81 D4 0.01206 -0.01206 0.000001000.00000 82 D5 -0.00195 0.00195 0.000001000.00000 83 D6 -0.14045 0.14045 0.000001000.00000 84 D7 0.15557 -0.15557 0.000001000.00000 85 D8 0.14156 -0.14156 0.000001000.00000 86 D9 0.00306 -0.00306 0.000001000.00000 87 D10 0.01087 -0.01087 0.000001000.00000 88 D11 0.00285 -0.00285 0.000001000.00000 89 D12 -0.01343 0.01343 0.000001000.00000 90 D13 0.01882 -0.01882 0.000001000.00000 91 D14 0.01080 -0.01080 0.000001000.00000 92 D15 -0.00548 0.00548 0.000001000.00000 93 D16 -0.04622 0.04622 0.000001000.00000 94 D17 -0.05424 0.05424 0.000001000.00000 95 D18 -0.07052 0.07052 0.000001000.00000 96 D19 0.09231 -0.09231 0.000001000.00000 97 D20 -0.09306 0.09306 0.000001000.00000 98 D21 0.19999 -0.19999 0.000001000.00000 99 D22 0.01462 -0.01462 0.000001000.00000 100 D23 0.20397 -0.20397 0.000001000.00000 101 D24 0.01860 -0.01860 0.000001000.00000 102 D25 0.00714 -0.00714 0.000001000.00000 103 D26 0.00731 -0.00731 0.000001000.00000 104 D27 0.00472 -0.00472 0.000001000.00000 105 D28 0.02322 -0.02322 0.000001000.00000 106 D29 0.02339 -0.02339 0.000001000.00000 107 D30 0.02080 -0.02080 0.000001000.00000 108 D31 -0.01123 0.01123 0.000001000.00000 109 D32 -0.01106 0.01106 0.000001000.00000 110 D33 -0.01365 0.01365 0.000001000.00000 111 D34 -0.10876 0.10876 0.000001000.00000 112 D35 0.08453 -0.08453 0.000001000.00000 113 D36 -0.14487 0.14487 0.000001000.00000 114 D37 0.04842 -0.04842 0.000001000.00000 115 D38 -0.25105 0.25105 0.000001000.00000 116 D39 -0.05776 0.05776 0.000001000.00000 117 D40 -0.00832 0.00832 0.000001000.00000 118 D41 -0.00408 0.00408 0.000001000.00000 119 D42 0.01021 -0.01021 0.000001000.00000 120 D43 -0.01968 0.01968 0.000001000.00000 121 D44 -0.01543 0.01543 0.000001000.00000 122 D45 -0.00115 0.00115 0.000001000.00000 123 D46 0.00929 -0.00929 0.000001000.00000 124 D47 0.01354 -0.01354 0.000001000.00000 125 D48 0.02782 -0.02782 0.000001000.00000 126 D49 -0.00566 0.00566 0.000001000.00000 127 D50 -0.00430 0.00430 0.000001000.00000 128 D51 -0.00287 0.00287 0.000001000.00000 129 D52 0.02023 -0.02023 0.000001000.00000 130 D53 0.02160 -0.02160 0.000001000.00000 131 D54 0.02302 -0.02302 0.000001000.00000 132 D55 -0.02002 0.02002 0.000001000.00000 133 D56 -0.01866 0.01866 0.000001000.00000 134 D57 -0.01723 0.01723 0.000001000.00000 135 D58 0.01264 -0.01264 0.000001000.00000 136 D59 0.02791 -0.02791 0.000001000.00000 137 D60 0.00676 -0.00676 0.000001000.00000 138 D61 0.00309 -0.00309 0.000001000.00000 139 D62 0.00292 -0.00292 0.000001000.00000 140 D63 -0.01240 0.01240 0.000001000.00000 141 D64 -0.01257 0.01257 0.000001000.00000 142 D65 -0.00074 0.00074 0.000001000.00000 143 D66 -0.00091 0.00091 0.000001000.00000 144 D67 -0.04265 0.04265 0.000001000.00000 145 D68 -0.04499 0.04499 0.000001000.00000 146 D69 -0.04629 0.04629 0.000001000.00000 147 D70 0.00096 -0.00096 0.000001000.00000 148 D71 -0.00138 0.00138 0.000001000.00000 149 D72 -0.00268 0.00268 0.000001000.00000 150 D73 -0.00981 0.00981 0.000001000.00000 151 D74 -0.01215 0.01215 0.000001000.00000 152 D75 -0.01344 0.01344 0.000001000.00000 153 D76 0.04877 -0.04877 0.000001000.00000 154 D77 0.04720 -0.04720 0.000001000.00000 155 D78 0.01348 -0.01348 0.000001000.00000 156 D79 0.01191 -0.01191 0.000001000.00000 157 D80 0.00066 -0.00066 0.000001000.00000 158 D81 -0.00091 0.00091 0.000001000.00000 159 D82 0.03688 -0.03688 0.000001000.00000 160 D83 0.00242 -0.00242 0.000001000.00000 161 D84 0.00262 -0.00262 0.000001000.00000 162 D85 0.00072 -0.00072 0.000001000.00000 163 D86 0.00091 -0.00091 0.000001000.00000 164 D87 0.16662 -0.16662 0.000001000.00000 165 D88 0.00022 -0.00022 0.000001000.00000 166 D89 0.23110 -0.23110 0.000001000.00000 167 D90 -0.00440 0.00440 0.000001000.00000 168 D91 -0.12526 0.12526 0.000001000.00000 169 D92 -0.00696 0.00696 0.000001000.00000 RFO step: Lambda0=1.940312322D-01 Lambda=-6.29445566D-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)= 0.02540581 RMS(Int)= 0.00084095 Iteration 2 RMS(Cart)= 0.00073727 RMS(Int)= 0.00045271 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00045271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64562 0.07386 0.00000 -0.00964 -0.00845 2.63716 R2 4.00428 -0.05069 0.00000 0.17822 0.17829 4.18257 R3 2.11865 -0.00978 0.00000 -0.00434 -0.00434 2.11431 R4 2.43872 0.28711 0.00000 0.00195 0.00235 2.44106 R5 4.15740 -0.06145 0.00000 0.18760 0.18815 4.34555 R6 2.11872 -0.00746 0.00000 -0.00339 -0.00339 2.11533 R7 2.62426 0.11199 0.00000 0.00233 0.00318 2.62744 R8 2.90389 -0.03102 0.00000 -0.01451 -0.01395 2.88994 R9 2.88412 0.01228 0.00000 -0.00331 -0.00387 2.88025 R10 2.11505 -0.00009 0.00000 0.00003 0.00003 2.11508 R11 2.11499 -0.00546 0.00000 -0.00226 -0.00177 2.11322 R12 2.11284 -0.01006 0.00000 -0.00427 -0.00427 2.10856 R13 2.83920 -0.03839 0.00000 -0.01872 -0.01854 2.82066 R14 2.90386 -0.02060 0.00000 -0.00828 -0.00842 2.89544 R15 2.11283 -0.00849 0.00000 -0.00363 -0.00363 2.10920 R16 2.83922 -0.03811 0.00000 -0.01484 -0.01483 2.82439 R17 2.11504 -0.00002 0.00000 0.00006 0.00006 2.11510 R18 2.11499 0.00021 0.00000 0.00016 0.00016 2.11515 R19 10.11067 0.01147 0.00000 -0.05420 -0.05502 10.05565 R20 2.06659 0.00064 0.00000 0.00031 0.00031 2.06690 R21 2.53930 0.01783 0.00000 0.00664 0.00687 2.54617 R22 2.06660 0.00081 0.00000 0.00038 0.00038 2.06697 R23 2.30527 0.04449 0.00000 0.00673 0.00673 2.31200 R24 2.64197 0.05133 0.00000 0.01408 0.01347 2.65544 R25 2.30526 0.00023 0.00000 0.00161 0.00212 2.30738 R26 2.64198 0.08336 0.00000 0.01539 0.01461 2.65658 A1 1.78065 -0.00242 0.00000 -0.03193 -0.03174 1.74891 A2 1.94345 0.00882 0.00000 0.01313 0.01211 1.95556 A3 1.80073 -0.00709 0.00000 -0.00357 -0.00477 1.79596 A4 1.98072 -0.01040 0.00000 0.00566 0.00636 1.98709 A5 1.63127 0.01172 0.00000 -0.05674 -0.05704 1.57423 A6 2.25582 -0.00129 0.00000 0.04780 0.04696 2.30278 A7 1.91290 -0.00382 0.00000 0.01429 0.01430 1.92720 A8 1.94297 0.01899 0.00000 0.02005 0.01943 1.96240 A9 2.01081 -0.02885 0.00000 0.01108 0.01084 2.02165 A10 1.91223 -0.01016 0.00000 -0.01575 -0.01567 1.89656 A11 1.52437 0.01213 0.00000 -0.07549 -0.07499 1.44938 A12 2.10648 0.00853 0.00000 0.02105 0.01851 2.12499 A13 1.92061 0.00726 0.00000 0.00625 0.00598 1.92659 A14 1.91098 -0.00188 0.00000 0.00870 0.00869 1.91967 A15 1.90099 -0.00747 0.00000 -0.00108 -0.00078 1.90021 A16 1.92719 0.00251 0.00000 -0.00100 -0.00109 1.92611 A17 1.92460 -0.00138 0.00000 0.00559 0.00554 1.93014 A18 1.87881 0.00064 0.00000 -0.01891 -0.01892 1.85990 A19 1.86005 -0.01228 0.00000 -0.01611 -0.01574 1.84431 A20 1.92642 -0.00795 0.00000 -0.00417 -0.00402 1.92240 A21 1.89638 -0.00100 0.00000 -0.01402 -0.01430 1.88208 A22 1.94362 0.01085 0.00000 0.00981 0.00935 1.95296 A23 1.87420 0.00671 0.00000 0.01444 0.01431 1.88851 A24 1.95945 0.00303 0.00000 0.00868 0.00863 1.96807 A25 1.92188 -0.01200 0.00000 -0.00060 -0.00030 1.92158 A26 1.79423 -0.00329 0.00000 -0.02833 -0.02827 1.76596 A27 1.97128 -0.00517 0.00000 -0.00282 -0.00310 1.96818 A28 1.94359 0.01038 0.00000 0.01172 0.01126 1.95485 A29 1.87419 0.00677 0.00000 0.01110 0.01108 1.88527 A30 1.95947 0.00272 0.00000 0.00796 0.00788 1.96735 A31 1.92058 0.00141 0.00000 0.00564 0.00570 1.92628 A32 1.92717 0.00387 0.00000 -0.00167 -0.00179 1.92537 A33 1.92464 -0.00354 0.00000 0.00000 0.00009 1.92473 A34 1.91093 0.00073 0.00000 -0.00042 -0.00045 1.91049 A35 1.90104 -0.00307 0.00000 -0.00419 -0.00420 1.89683 A36 1.87882 0.00051 0.00000 0.00047 0.00048 1.87930 A37 0.79030 0.00786 0.00000 -0.00421 -0.00488 0.78542 A38 2.08888 -0.00390 0.00000 -0.00359 -0.00344 2.08544 A39 1.99461 0.00600 0.00000 0.00709 0.00677 2.00138 A40 2.19968 -0.00211 0.00000 -0.00348 -0.00333 2.19635 A41 1.99460 0.00631 0.00000 0.00390 0.00375 1.99835 A42 2.08889 -0.00365 0.00000 -0.00173 -0.00165 2.08723 A43 2.19968 -0.00267 0.00000 -0.00217 -0.00209 2.19760 A44 2.24630 0.04495 0.00000 0.00163 0.00052 2.24682 A45 1.89051 -0.01266 0.00000 -0.00834 -0.00781 1.88270 A46 2.02141 -0.01427 0.00000 -0.01996 -0.02077 2.00064 A47 2.44437 -0.01916 0.00000 -0.00109 -0.00211 2.44226 A48 1.68802 0.06627 0.00000 -0.01508 -0.01523 1.67279 A49 2.02136 -0.03637 0.00000 -0.01445 -0.01524 2.00612 A50 0.90711 -0.00636 0.00000 0.00926 0.00912 0.91623 A51 1.91385 -0.00553 0.00000 -0.00950 -0.00985 1.90400 D1 0.00072 -0.00599 0.00000 -0.00698 -0.00692 -0.00620 D2 2.11903 -0.00889 0.00000 -0.00402 -0.00384 2.11518 D3 -1.68352 -0.00644 0.00000 0.07016 0.06986 -1.61366 D4 -2.11784 0.00340 0.00000 -0.00128 -0.00155 -2.11938 D5 0.00047 0.00049 0.00000 0.00167 0.00153 0.00200 D6 2.48111 0.00295 0.00000 0.07585 0.07524 2.55635 D7 1.68508 0.00405 0.00000 -0.07600 -0.07566 1.60942 D8 -2.47980 0.00114 0.00000 -0.07304 -0.07258 -2.55238 D9 0.00084 0.00360 0.00000 0.00114 0.00113 0.00197 D10 -1.10334 0.00440 0.00000 0.00159 0.00188 -1.10146 D11 3.10727 -0.00033 0.00000 0.00363 0.00411 3.11138 D12 0.99171 0.00117 0.00000 0.01344 0.01373 1.00544 D13 0.98926 0.00831 0.00000 0.00019 -0.00027 0.98899 D14 -1.08332 0.00357 0.00000 0.00224 0.00196 -1.08136 D15 3.08431 0.00507 0.00000 0.01205 0.01158 3.09589 D16 -2.92304 0.00922 0.00000 0.02233 0.02131 -2.90174 D17 1.28756 0.00449 0.00000 0.02437 0.02353 1.31110 D18 -0.82800 0.00599 0.00000 0.03418 0.03316 -0.79484 D19 2.86935 0.01128 0.00000 -0.03262 -0.03262 2.83674 D20 0.27659 -0.01661 0.00000 0.02803 0.02807 0.30466 D21 -1.61248 0.01094 0.00000 -0.08050 -0.07959 -1.69208 D22 2.07794 -0.01695 0.00000 -0.01985 -0.01891 2.05903 D23 0.55881 0.00726 0.00000 -0.10065 -0.10166 0.45715 D24 -2.03395 -0.02064 0.00000 -0.04000 -0.04098 -2.07493 D25 1.06319 0.00993 0.00000 0.00648 0.00655 1.06974 D26 -3.10711 0.01100 0.00000 0.00609 0.00604 -3.10107 D27 -0.95151 0.00895 0.00000 0.00485 0.00475 -0.94676 D28 -1.07353 -0.00463 0.00000 -0.01749 -0.01664 -1.09017 D29 1.03936 -0.00356 0.00000 -0.01788 -0.01716 1.02220 D30 -3.08823 -0.00561 0.00000 -0.01912 -0.01845 -3.10668 D31 3.08524 -0.01683 0.00000 -0.00813 -0.00797 3.07727 D32 -1.08506 -0.01576 0.00000 -0.00851 -0.00849 -1.09355 D33 1.07054 -0.01781 0.00000 -0.00976 -0.00978 1.06076 D34 -2.80368 -0.01261 0.00000 0.04388 0.04404 -2.75964 D35 -0.26533 0.01050 0.00000 -0.02850 -0.02851 -0.29383 D36 1.55187 -0.01060 0.00000 0.06322 0.06304 1.61491 D37 -2.19296 0.01251 0.00000 -0.00916 -0.00951 -2.20247 D38 -0.38958 -0.00770 0.00000 0.12466 0.12518 -0.26440 D39 2.14878 0.01541 0.00000 0.05228 0.05264 2.20141 D40 -1.06895 -0.01036 0.00000 -0.00070 -0.00038 -1.06933 D41 3.11236 0.00080 0.00000 0.00886 0.00909 3.12145 D42 0.96063 -0.01435 0.00000 -0.01787 -0.01786 0.94277 D43 1.05232 -0.00382 0.00000 0.00767 0.00785 1.06017 D44 -1.04955 0.00734 0.00000 0.01723 0.01732 -1.03223 D45 3.08190 -0.00781 0.00000 -0.00950 -0.00963 3.07227 D46 3.10254 -0.00844 0.00000 -0.01076 -0.01045 3.09209 D47 1.00067 0.00272 0.00000 -0.00120 -0.00098 0.99969 D48 -1.15106 -0.01243 0.00000 -0.02793 -0.02793 -1.17899 D49 0.00021 -0.00060 0.00000 0.00043 0.00035 0.00056 D50 2.11170 0.00374 0.00000 0.00250 0.00235 2.11404 D51 -2.09732 0.00457 0.00000 0.00203 0.00187 -2.09546 D52 -2.11136 -0.00462 0.00000 -0.01387 -0.01378 -2.12514 D53 0.00013 -0.00028 0.00000 -0.01180 -0.01178 -0.01166 D54 2.07429 0.00055 0.00000 -0.01227 -0.01226 2.06203 D55 2.09768 -0.00611 0.00000 0.00664 0.00681 2.10450 D56 -2.07402 -0.00177 0.00000 0.00872 0.00881 -2.06521 D57 0.00015 -0.00095 0.00000 0.00825 0.00833 0.00848 D58 -0.18575 0.00526 0.00000 -0.00135 -0.00150 -0.18725 D59 -2.29499 0.00192 0.00000 -0.01183 -0.01186 -2.30685 D60 1.88475 -0.00072 0.00000 -0.00224 -0.00217 1.88259 D61 0.99935 0.00266 0.00000 0.00152 0.00170 1.00104 D62 -2.14795 0.00155 0.00000 0.00320 0.00330 -2.14465 D63 -1.00616 0.01405 0.00000 0.01991 0.01997 -0.98619 D64 2.12973 0.01294 0.00000 0.02159 0.02158 2.15131 D65 3.13505 -0.00610 0.00000 -0.00784 -0.00773 3.12732 D66 -0.01225 -0.00721 0.00000 -0.00616 -0.00612 -0.01837 D67 1.19193 0.00600 0.00000 0.02362 0.02343 1.21536 D68 -0.92926 -0.00018 0.00000 0.02236 0.02229 -0.90696 D69 -2.97950 0.00057 0.00000 0.02445 0.02439 -2.95510 D70 -3.11263 0.00088 0.00000 -0.00449 -0.00473 -3.11737 D71 1.04936 -0.00529 0.00000 -0.00575 -0.00587 1.04349 D72 -1.00088 -0.00455 0.00000 -0.00365 -0.00377 -1.00465 D73 -0.96089 0.01539 0.00000 0.02030 0.02024 -0.94064 D74 -3.08208 0.00921 0.00000 0.01904 0.01911 -3.06297 D75 1.15087 0.00996 0.00000 0.02114 0.02121 1.17208 D76 2.03131 0.00009 0.00000 -0.02861 -0.02874 2.00257 D77 -1.11625 -0.00135 0.00000 -0.02634 -0.02655 -1.14280 D78 -2.12969 -0.01354 0.00000 -0.02348 -0.02340 -2.15309 D79 1.00594 -0.01498 0.00000 -0.02121 -0.02122 0.98472 D80 0.01227 0.00586 0.00000 0.00391 0.00388 0.01615 D81 -3.13528 0.00442 0.00000 0.00618 0.00606 -3.12922 D82 0.57321 0.00989 0.00000 -0.02015 -0.02059 0.55262 D83 0.00021 0.00019 0.00000 -0.00078 -0.00075 -0.00054 D84 -3.13526 0.00138 0.00000 -0.00259 -0.00248 -3.13774 D85 3.13540 -0.00136 0.00000 0.00167 0.00159 3.13699 D86 -0.00007 -0.00017 0.00000 -0.00014 -0.00013 -0.00020 D87 -0.48065 0.03528 0.00000 -0.04895 -0.04914 -0.52979 D88 3.13025 -0.00961 0.00000 -0.00422 -0.00492 3.12533 D89 -1.13597 0.03407 0.00000 -0.09447 -0.09486 -1.23083 D90 2.68188 -0.01323 0.00000 -0.01434 -0.01478 2.66711 D91 0.42366 -0.00670 0.00000 0.04166 0.04137 0.46503 D92 -3.13453 0.00581 0.00000 -0.00231 -0.00216 -3.13668 Item Value Threshold Converged? Maximum Force 0.287110 0.000450 NO RMS Force 0.029194 0.000300 NO Maximum Displacement 0.108189 0.001800 NO RMS Displacement 0.025539 0.001200 NO Predicted change in Energy= 2.658685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668933 0.870254 -1.168505 2 6 0 0.652802 -0.525166 -1.162353 3 6 0 -2.365120 -0.771285 -0.563940 4 6 0 -1.098645 -1.301708 0.109423 5 6 0 -1.095423 1.288415 0.100740 6 6 0 -2.364951 0.752866 -0.569429 7 1 0 -2.435868 -1.164413 -1.609489 8 1 0 -3.257521 -1.162457 -0.015193 9 1 0 -2.423421 1.137696 -1.618828 10 1 0 -3.255196 1.142898 -0.014321 11 1 0 -1.078756 2.403940 0.133842 12 1 0 -1.082474 -2.416805 0.145674 13 6 0 -0.992139 0.669021 1.457032 14 1 0 -0.927299 1.312378 2.339186 15 6 0 -0.993430 -0.678345 1.461566 16 1 0 -0.929696 -1.317001 2.347254 17 1 0 0.590227 1.286573 -2.204023 18 1 0 0.566564 -0.955975 -2.191910 19 6 0 1.452030 1.153982 -0.181140 20 6 0 1.418861 -1.135552 -0.175571 21 8 0 2.025387 2.206816 0.063087 22 8 0 1.960142 -2.204464 0.059615 23 8 0 2.190429 -0.000604 0.129159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395527 0.000000 3 C 3.502231 3.086507 0.000000 4 C 3.078124 2.299565 1.529288 0.000000 5 C 2.213321 2.817938 2.509242 2.590140 0.000000 6 C 3.094693 3.330430 1.524160 2.507118 1.532201 7 H 3.738197 3.185663 1.119253 2.182125 3.276895 8 H 4.569364 4.124651 1.118267 2.166948 3.270304 9 H 3.136394 3.526560 2.181833 3.269949 2.177891 10 H 4.099422 4.401462 2.181379 3.262226 2.167725 11 H 2.665092 3.641165 3.496239 3.705782 1.116140 12 H 3.949588 2.881045 2.203740 1.115804 3.705515 13 C 3.113374 3.315583 2.836174 2.389805 1.494605 14 H 3.879088 4.258411 3.851898 3.440152 2.244879 15 C 3.475469 3.101370 2.448029 1.492630 2.393825 16 H 4.438497 3.930476 3.291398 2.244252 3.444196 17 H 1.118845 2.090788 3.957111 3.860508 2.855407 18 H 2.095936 1.119384 3.358447 2.861571 3.613272 19 C 1.291756 2.102637 4.292298 3.552575 2.566524 20 C 2.360416 1.390379 3.821260 2.539029 3.503368 21 O 2.267860 3.293846 5.342172 4.698028 3.253357 22 O 3.553785 2.454054 4.598990 3.189613 4.640945 23 O 2.181118 2.075443 4.671976 3.537128 3.529759 6 7 8 9 10 6 C 0.000000 7 H 2.182364 0.000000 8 H 2.184564 1.793572 0.000000 9 H 1.119264 2.302161 2.925419 0.000000 10 H 1.119288 2.922250 2.305357 1.807297 0.000000 11 H 2.207926 4.196915 4.181916 2.546243 2.519736 12 H 3.493269 2.545733 2.515968 4.188804 4.173464 13 C 2.449119 3.853490 3.264003 3.424783 2.740595 14 H 3.292406 4.899215 4.134954 4.234946 3.314637 15 C 2.838023 3.427575 2.746141 3.851196 3.257415 16 H 3.853744 4.236467 3.320212 4.897607 4.127480 17 H 3.419038 3.939296 5.059041 3.073546 4.427495 18 H 3.761165 3.065495 4.405039 3.694846 4.873706 19 C 3.857591 4.746671 5.251029 4.133562 4.710194 20 C 4.247173 4.112892 4.679209 4.691883 5.202321 21 O 4.667882 5.836565 6.266359 4.874808 5.387251 22 O 5.277113 4.815861 5.321220 5.762189 6.197584 23 O 4.669821 5.077398 5.572334 5.063476 5.566239 11 12 13 14 15 11 H 0.000000 12 H 4.820761 0.000000 13 C 2.183638 3.354123 0.000000 14 H 2.465358 4.329247 1.093759 0.000000 15 C 3.357174 2.182142 1.347375 2.176596 0.000000 16 H 4.332068 2.465738 2.177310 2.629393 1.093794 17 H 3.082146 4.694041 4.035910 4.790021 4.450328 18 H 4.405137 3.212111 4.287767 5.282791 3.982280 19 C 2.840156 4.391018 2.982073 3.469631 3.469321 20 C 4.343021 2.828690 3.425609 4.221472 2.951000 21 O 3.111201 5.571669 3.662425 3.833928 4.403767 22 O 5.520670 3.051230 4.350363 5.089395 3.608060 23 O 4.058254 4.068194 3.512888 4.040838 3.517329 16 17 18 19 20 16 H 0.000000 17 H 5.459202 0.000000 18 H 4.793031 2.242706 0.000000 19 C 4.262764 2.202803 3.046172 0.000000 20 C 3.451563 3.266182 2.196425 2.289781 0.000000 21 O 5.134903 2.836604 4.149268 1.223456 3.405327 22 O 3.791048 4.380419 2.927482 3.405188 1.221013 23 O 4.048213 3.108249 2.989487 1.405200 1.405804 21 22 23 21 O 0.000000 22 O 4.411764 0.000000 23 O 2.214567 2.216951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681845 -0.861771 -1.054693 2 6 0 -0.615988 0.531470 -1.099823 3 6 0 2.435427 0.685499 -0.662023 4 6 0 1.224662 1.285490 0.054066 5 6 0 1.129226 -1.301489 0.139232 6 6 0 2.380973 -0.836879 -0.612372 7 1 0 2.466461 1.039599 -1.723333 8 1 0 3.368041 1.061795 -0.172991 9 1 0 2.371990 -1.259414 -1.648777 10 1 0 3.284079 -1.240488 -0.088630 11 1 0 1.074759 -2.413827 0.213447 12 1 0 1.249889 2.401003 0.050728 13 6 0 1.117498 -0.632488 1.475700 14 1 0 1.075133 -1.242325 2.382679 15 6 0 1.166760 0.713258 1.431433 16 1 0 1.171104 1.383870 2.295521 17 1 0 -0.671037 -1.316032 -2.077114 18 1 0 -0.567340 0.923175 -2.147307 19 6 0 -1.422949 -1.082098 -0.019872 20 6 0 -1.308434 1.203456 -0.098770 21 8 0 -2.020001 -2.103860 0.290573 22 8 0 -1.798755 2.299216 0.124318 23 8 0 -2.103126 0.109139 0.284922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2480025 0.8381813 0.6537440 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4027111447 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.138699678429 A.U. after 16 cycles Convg = 0.4476D-08 -V/T = 1.0029 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 -0.205125590 -0.033691711 -0.148978279 2 6 -0.145645344 -0.085727051 -0.097899866 3 6 0.030443264 0.002049682 -0.009028318 4 6 -0.031255723 0.007760689 0.036130313 5 6 -0.032152495 0.007941258 0.036214766 6 6 0.032656569 -0.002923718 -0.008905567 7 1 0.001185386 0.000012477 -0.000765669 8 1 0.000142815 -0.001117965 0.002949898 9 1 -0.000303662 0.000125772 -0.000268655 10 1 0.001144331 0.001710816 0.001672472 11 1 0.011014745 -0.007898776 -0.008519270 12 1 0.014462071 0.008694991 -0.010762719 13 6 0.009405004 0.031545436 -0.047590087 14 1 0.005241771 0.000815657 0.000258783 15 6 0.007391724 -0.031771898 -0.047801165 16 1 0.005302340 -0.000549900 0.000636493 17 1 -0.008218865 0.016456625 0.018464642 18 1 -0.009929771 -0.012192696 0.014222318 19 6 0.179302862 0.097789701 0.114064390 20 6 0.081736577 -0.018198282 -0.000467062 21 8 0.013484855 0.027816086 0.039093581 22 8 -0.013032056 -0.010187349 0.016463962 23 8 0.052749190 0.001540156 0.100815039 ------------------------------------------------------------------- Cartesian Forces: Max 0.205125590 RMS 0.053397837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.279537115 RMS 0.028141555 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01576 0.00535 0.00959 0.01280 0.01676 Eigenvalues --- 0.01763 0.01888 0.01971 0.02331 0.03305 Eigenvalues --- 0.03486 0.03602 0.03770 0.04097 0.04191 Eigenvalues --- 0.04412 0.04734 0.04967 0.05006 0.05283 Eigenvalues --- 0.05704 0.06135 0.06293 0.06387 0.06949 Eigenvalues --- 0.07861 0.07922 0.08275 0.08781 0.09449 Eigenvalues --- 0.09705 0.11104 0.12623 0.13153 0.14237 Eigenvalues --- 0.15997 0.16000 0.17414 0.20117 0.21479 Eigenvalues --- 0.24097 0.26102 0.27660 0.29050 0.30212 Eigenvalues --- 0.30606 0.31438 0.31446 0.31641 0.31642 Eigenvalues --- 0.31644 0.31759 0.31761 0.33312 0.34400 Eigenvalues --- 0.34401 0.41196 0.43386 0.44589 0.50639 Eigenvalues --- 0.64389 0.89641 0.954301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D38 D89 D23 1 0.47717 0.45633 0.25303 -0.22659 -0.20426 D21 A11 D87 D7 D3 1 -0.19824 -0.17113 -0.16178 -0.15809 0.15102 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06671 -0.06671 -0.11931 -0.01576 2 R2 -0.45633 0.45633 0.00055 0.00535 3 R3 0.00207 -0.00207 0.00052 0.00959 4 R4 0.10951 -0.10951 -0.00802 0.01280 5 R5 -0.47717 0.47717 -0.00149 0.01676 6 R6 0.00179 -0.00179 0.00040 0.01763 7 R7 0.05396 -0.05396 -0.00049 0.01888 8 R8 0.00613 -0.00613 0.00172 0.01971 9 R9 0.01558 -0.01558 0.02236 0.02331 10 R10 -0.00017 0.00017 0.00849 0.03305 11 R11 0.00330 -0.00330 0.00817 0.03486 12 R12 0.00169 -0.00169 -0.00609 0.03602 13 R13 0.00761 -0.00761 0.00556 0.03770 14 R14 0.00274 -0.00274 -0.00022 0.04097 15 R15 0.00151 -0.00151 -0.00275 0.04191 16 R16 0.00262 -0.00262 -0.00013 0.04412 17 R17 -0.00018 0.00018 0.00671 0.04734 18 R18 -0.00021 0.00021 -0.00269 0.04967 19 R19 0.12024 -0.12024 -0.00168 0.05006 20 R20 -0.00026 0.00026 -0.00791 0.05283 21 R21 -0.01420 0.01420 -0.01139 0.05704 22 R22 -0.00028 0.00028 -0.00316 0.06135 23 R23 -0.00189 0.00189 0.00017 0.06293 24 R24 0.00217 -0.00217 0.00376 0.06387 25 R25 -0.00429 0.00429 -0.01378 0.06949 26 R26 0.02001 -0.02001 0.01002 0.07861 27 A1 0.07716 -0.07716 0.00160 0.07922 28 A2 -0.01730 0.01730 0.00122 0.08275 29 A3 0.04107 -0.04107 0.00945 0.08781 30 A4 -0.03956 0.03956 -0.01350 0.09449 31 A5 0.12313 -0.12313 -0.00931 0.09705 32 A6 -0.11559 0.11559 -0.02296 0.11104 33 A7 -0.03807 0.03807 -0.00449 0.12623 34 A8 -0.00326 0.00326 -0.00572 0.13153 35 A9 -0.07189 0.07189 0.00247 0.14237 36 A10 0.00916 -0.00916 0.00005 0.15997 37 A11 0.17113 -0.17113 0.00025 0.16000 38 A12 -0.01415 0.01415 0.01057 0.17414 39 A13 -0.00695 0.00695 -0.01026 0.20117 40 A14 -0.02332 0.02332 -0.02944 0.21479 41 A15 -0.00591 0.00591 -0.01158 0.24097 42 A16 0.00551 -0.00551 0.00472 0.26102 43 A17 -0.01101 0.01101 -0.01138 0.27660 44 A18 0.04282 -0.04282 -0.00315 0.29050 45 A19 0.01336 -0.01336 0.02188 0.30212 46 A20 -0.00764 0.00764 -0.02295 0.30606 47 A21 0.02359 -0.02359 -0.00151 0.31438 48 A22 -0.00174 0.00174 0.00008 0.31446 49 A23 -0.01495 0.01495 -0.00098 0.31641 50 A24 -0.01021 0.01021 -0.00008 0.31642 51 A25 -0.02110 0.02110 -0.00021 0.31644 52 A26 0.05333 -0.05333 -0.00357 0.31759 53 A27 -0.01017 0.01017 -0.00273 0.31761 54 A28 0.00073 -0.00073 0.02053 0.33312 55 A29 -0.00900 0.00900 0.00089 0.34400 56 A30 -0.01182 0.01182 0.00004 0.34401 57 A31 -0.00701 0.00701 0.00171 0.41196 58 A32 0.00532 -0.00532 0.03145 0.43386 59 A33 -0.00196 0.00196 0.03973 0.44589 60 A34 0.00118 -0.00118 0.02908 0.50639 61 A35 0.00309 -0.00309 0.14483 0.64389 62 A36 -0.00045 0.00045 -0.00332 0.89641 63 A37 0.01307 -0.01307 0.01928 0.95430 64 A38 0.00075 -0.00075 0.000001000.00000 65 A39 -0.00405 0.00405 0.000001000.00000 66 A40 0.00331 -0.00331 0.000001000.00000 67 A41 0.00046 -0.00046 0.000001000.00000 68 A42 -0.00157 0.00157 0.000001000.00000 69 A43 0.00111 -0.00111 0.000001000.00000 70 A44 0.04782 -0.04782 0.000001000.00000 71 A45 0.01187 -0.01187 0.000001000.00000 72 A46 0.03452 -0.03452 0.000001000.00000 73 A47 -0.00442 0.00442 0.000001000.00000 74 A48 0.08912 -0.08912 0.000001000.00000 75 A49 0.00454 -0.00454 0.000001000.00000 76 A50 -0.03606 0.03606 0.000001000.00000 77 A51 0.01568 -0.01568 0.000001000.00000 78 D1 0.00347 -0.00347 0.000001000.00000 79 D2 -0.01418 0.01418 0.000001000.00000 80 D3 -0.15102 0.15102 0.000001000.00000 81 D4 0.01279 -0.01279 0.000001000.00000 82 D5 -0.00486 0.00486 0.000001000.00000 83 D6 -0.14170 0.14170 0.000001000.00000 84 D7 0.15809 -0.15809 0.000001000.00000 85 D8 0.14044 -0.14044 0.000001000.00000 86 D9 0.00359 -0.00359 0.000001000.00000 87 D10 0.00649 -0.00649 0.000001000.00000 88 D11 -0.01337 0.01337 0.000001000.00000 89 D12 -0.02676 0.02676 0.000001000.00000 90 D13 0.01500 -0.01500 0.000001000.00000 91 D14 -0.00486 0.00486 0.000001000.00000 92 D15 -0.01824 0.01824 0.000001000.00000 93 D16 -0.06166 0.06166 0.000001000.00000 94 D17 -0.08152 0.08152 0.000001000.00000 95 D18 -0.09491 0.09491 0.000001000.00000 96 D19 0.08835 -0.08835 0.000001000.00000 97 D20 -0.08946 0.08946 0.000001000.00000 98 D21 0.19824 -0.19824 0.000001000.00000 99 D22 0.02043 -0.02043 0.000001000.00000 100 D23 0.20426 -0.20426 0.000001000.00000 101 D24 0.02645 -0.02645 0.000001000.00000 102 D25 0.00351 -0.00351 0.000001000.00000 103 D26 0.00521 -0.00521 0.000001000.00000 104 D27 0.00317 -0.00317 0.000001000.00000 105 D28 0.02637 -0.02637 0.000001000.00000 106 D29 0.02807 -0.02807 0.000001000.00000 107 D30 0.02602 -0.02602 0.000001000.00000 108 D31 -0.01418 0.01418 0.000001000.00000 109 D32 -0.01248 0.01248 0.000001000.00000 110 D33 -0.01452 0.01452 0.000001000.00000 111 D34 -0.10350 0.10350 0.000001000.00000 112 D35 0.08025 -0.08025 0.000001000.00000 113 D36 -0.13872 0.13872 0.000001000.00000 114 D37 0.04503 -0.04503 0.000001000.00000 115 D38 -0.25303 0.25303 0.000001000.00000 116 D39 -0.06927 0.06927 0.000001000.00000 117 D40 -0.01025 0.01025 0.000001000.00000 118 D41 -0.00836 0.00836 0.000001000.00000 119 D42 0.01657 -0.01657 0.000001000.00000 120 D43 -0.02344 0.02344 0.000001000.00000 121 D44 -0.02156 0.02156 0.000001000.00000 122 D45 0.00338 -0.00338 0.000001000.00000 123 D46 0.01158 -0.01158 0.000001000.00000 124 D47 0.01346 -0.01346 0.000001000.00000 125 D48 0.03840 -0.03840 0.000001000.00000 126 D49 -0.00386 0.00386 0.000001000.00000 127 D50 -0.00350 0.00350 0.000001000.00000 128 D51 -0.00195 0.00195 0.000001000.00000 129 D52 0.02643 -0.02643 0.000001000.00000 130 D53 0.02679 -0.02679 0.000001000.00000 131 D54 0.02834 -0.02834 0.000001000.00000 132 D55 -0.02300 0.02300 0.000001000.00000 133 D56 -0.02264 0.02264 0.000001000.00000 134 D57 -0.02110 0.02110 0.000001000.00000 135 D58 0.01707 -0.01707 0.000001000.00000 136 D59 0.03647 -0.03647 0.000001000.00000 137 D60 0.01007 -0.01007 0.000001000.00000 138 D61 -0.00102 0.00102 0.000001000.00000 139 D62 0.00053 -0.00053 0.000001000.00000 140 D63 -0.02098 0.02098 0.000001000.00000 141 D64 -0.01943 0.01943 0.000001000.00000 142 D65 -0.00081 0.00081 0.000001000.00000 143 D66 0.00074 -0.00074 0.000001000.00000 144 D67 -0.04592 0.04592 0.000001000.00000 145 D68 -0.04880 0.04880 0.000001000.00000 146 D69 -0.05069 0.05069 0.000001000.00000 147 D70 0.00693 -0.00693 0.000001000.00000 148 D71 0.00404 -0.00404 0.000001000.00000 149 D72 0.00215 -0.00215 0.000001000.00000 150 D73 -0.01408 0.01408 0.000001000.00000 151 D74 -0.01697 0.01697 0.000001000.00000 152 D75 -0.01886 0.01886 0.000001000.00000 153 D76 0.05650 -0.05650 0.000001000.00000 154 D77 0.05744 -0.05744 0.000001000.00000 155 D78 0.01707 -0.01707 0.000001000.00000 156 D79 0.01801 -0.01801 0.000001000.00000 157 D80 0.00341 -0.00341 0.000001000.00000 158 D81 0.00435 -0.00435 0.000001000.00000 159 D82 0.04129 -0.04129 0.000001000.00000 160 D83 0.00270 -0.00270 0.000001000.00000 161 D84 0.00104 -0.00104 0.000001000.00000 162 D85 0.00370 -0.00370 0.000001000.00000 163 D86 0.00204 -0.00204 0.000001000.00000 164 D87 0.16178 -0.16178 0.000001000.00000 165 D88 0.00543 -0.00543 0.000001000.00000 166 D89 0.22659 -0.22659 0.000001000.00000 167 D90 0.00372 -0.00372 0.000001000.00000 168 D91 -0.11536 0.11536 0.000001000.00000 169 D92 -0.00542 0.00542 0.000001000.00000 RFO step: Lambda0=1.116852950D-01 Lambda=-6.41331654D-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)= 0.02708462 RMS(Int)= 0.00084961 Iteration 2 RMS(Cart)= 0.00085877 RMS(Int)= 0.00043909 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00043909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 0.05916 0.00000 -0.00065 0.00047 2.63764 R2 4.18257 -0.03878 0.00000 0.17345 0.17346 4.35603 R3 2.11431 -0.01039 0.00000 -0.00689 -0.00689 2.10742 R4 2.44106 0.27954 0.00000 0.03253 0.03290 2.47397 R5 4.34555 -0.04897 0.00000 0.17910 0.17976 4.52531 R6 2.11533 -0.00762 0.00000 -0.00509 -0.00509 2.11024 R7 2.62744 0.10745 0.00000 0.01890 0.01970 2.64713 R8 2.88994 -0.02914 0.00000 -0.01670 -0.01607 2.87386 R9 2.88025 0.01253 0.00000 -0.00419 -0.00476 2.87549 R10 2.11508 0.00064 0.00000 0.00064 0.00064 2.11572 R11 2.11322 -0.00403 0.00000 -0.00039 0.00018 2.11340 R12 2.10856 -0.00883 0.00000 -0.00529 -0.00529 2.10328 R13 2.82066 -0.04458 0.00000 -0.02918 -0.02897 2.79170 R14 2.89544 -0.02040 0.00000 -0.01382 -0.01401 2.88143 R15 2.10920 -0.00798 0.00000 -0.00494 -0.00494 2.10426 R16 2.82439 -0.04559 0.00000 -0.02922 -0.02922 2.79518 R17 2.11510 0.00031 0.00000 0.00035 0.00035 2.11545 R18 2.11515 0.00052 0.00000 0.00047 0.00047 2.11561 R19 10.05565 0.01067 0.00000 -0.06332 -0.06421 9.99144 R20 2.06690 0.00100 0.00000 0.00073 0.00073 2.06763 R21 2.54617 0.02465 0.00000 0.01517 0.01543 2.56160 R22 2.06697 0.00115 0.00000 0.00081 0.00081 2.06778 R23 2.31200 0.03806 0.00000 0.00810 0.00810 2.32010 R24 2.65544 0.04537 0.00000 0.01500 0.01440 2.66985 R25 2.30738 -0.00036 0.00000 0.00292 0.00347 2.31085 R26 2.65658 0.07733 0.00000 0.01619 0.01547 2.67205 A1 1.74891 -0.00078 0.00000 -0.03089 -0.03064 1.71827 A2 1.95556 0.00787 0.00000 0.01513 0.01405 1.96960 A3 1.79596 -0.00483 0.00000 -0.00719 -0.00823 1.78773 A4 1.98709 -0.00987 0.00000 0.00173 0.00249 1.98958 A5 1.57423 0.00902 0.00000 -0.05313 -0.05352 1.52071 A6 2.30278 -0.00184 0.00000 0.04406 0.04312 2.34590 A7 1.92720 -0.00398 0.00000 0.01459 0.01429 1.94149 A8 1.96240 0.01893 0.00000 0.02609 0.02574 1.98814 A9 2.02165 -0.02814 0.00000 0.00267 0.00251 2.02416 A10 1.89656 -0.00956 0.00000 -0.01836 -0.01845 1.87811 A11 1.44938 0.00990 0.00000 -0.07121 -0.07066 1.37872 A12 2.12499 0.00895 0.00000 0.01506 0.01255 2.13754 A13 1.92659 0.00662 0.00000 0.00736 0.00704 1.93363 A14 1.91967 -0.00221 0.00000 0.00895 0.00894 1.92860 A15 1.90021 -0.00700 0.00000 -0.00114 -0.00077 1.89944 A16 1.92611 0.00281 0.00000 -0.00041 -0.00046 1.92565 A17 1.93014 -0.00171 0.00000 0.00385 0.00376 1.93389 A18 1.85990 0.00108 0.00000 -0.01941 -0.01945 1.84045 A19 1.84431 -0.01355 0.00000 -0.02297 -0.02243 1.82188 A20 1.92240 -0.00757 0.00000 -0.00758 -0.00746 1.91495 A21 1.88208 -0.00127 0.00000 -0.02016 -0.02027 1.86181 A22 1.95296 0.01056 0.00000 0.01319 0.01250 1.96546 A23 1.88851 0.00786 0.00000 0.02167 0.02120 1.90970 A24 1.96807 0.00273 0.00000 0.01271 0.01244 1.98051 A25 1.92158 -0.01352 0.00000 -0.00692 -0.00649 1.91509 A26 1.76596 -0.00299 0.00000 -0.03079 -0.03075 1.73522 A27 1.96818 -0.00554 0.00000 -0.01052 -0.01071 1.95747 A28 1.95485 0.00978 0.00000 0.01017 0.00943 1.96428 A29 1.88527 0.00872 0.00000 0.02085 0.02063 1.90590 A30 1.96735 0.00227 0.00000 0.01388 0.01359 1.98094 A31 1.92628 0.00098 0.00000 0.00751 0.00744 1.93372 A32 1.92537 0.00388 0.00000 -0.00160 -0.00163 1.92374 A33 1.92473 -0.00324 0.00000 -0.00028 -0.00021 1.92452 A34 1.91049 0.00099 0.00000 0.00031 0.00031 1.91079 A35 1.89683 -0.00305 0.00000 -0.00659 -0.00656 1.89028 A36 1.87930 0.00033 0.00000 0.00039 0.00038 1.87968 A37 0.78542 0.00662 0.00000 -0.00673 -0.00728 0.77813 A38 2.08544 -0.00291 0.00000 -0.00264 -0.00244 2.08301 A39 2.00138 0.00527 0.00000 0.00656 0.00614 2.00752 A40 2.19635 -0.00236 0.00000 -0.00390 -0.00369 2.19266 A41 1.99835 0.00595 0.00000 0.00693 0.00670 2.00505 A42 2.08723 -0.00279 0.00000 -0.00234 -0.00223 2.08500 A43 2.19760 -0.00316 0.00000 -0.00457 -0.00446 2.19313 A44 2.24682 0.04515 0.00000 0.01033 0.00976 2.25658 A45 1.88270 -0.01205 0.00000 0.00275 0.00368 1.88638 A46 2.00064 -0.01163 0.00000 -0.02421 -0.02466 1.97598 A47 2.44226 -0.01733 0.00000 -0.00298 -0.00328 2.43898 A48 1.67279 0.06567 0.00000 0.00341 0.00357 1.67636 A49 2.00612 -0.03519 0.00000 -0.01904 -0.01957 1.98655 A50 0.91623 -0.00610 0.00000 0.01323 0.01312 0.92935 A51 1.90400 -0.00591 0.00000 -0.01381 -0.01393 1.89007 D1 -0.00620 -0.00598 0.00000 -0.01113 -0.01098 -0.01718 D2 2.11518 -0.00802 0.00000 -0.00628 -0.00611 2.10908 D3 -1.61366 -0.00467 0.00000 0.06442 0.06415 -1.54950 D4 -2.11938 0.00245 0.00000 -0.00207 -0.00229 -2.12168 D5 0.00200 0.00041 0.00000 0.00278 0.00258 0.00458 D6 2.55635 0.00376 0.00000 0.07347 0.07284 2.62919 D7 1.60942 0.00233 0.00000 -0.07527 -0.07490 1.53452 D8 -2.55238 0.00029 0.00000 -0.07042 -0.07002 -2.62240 D9 0.00197 0.00364 0.00000 0.00027 0.00024 0.00221 D10 -1.10146 0.00382 0.00000 0.00530 0.00558 -1.09588 D11 3.11138 -0.00008 0.00000 0.01273 0.01315 3.12453 D12 1.00544 0.00169 0.00000 0.01995 0.02010 1.02554 D13 0.98899 0.00814 0.00000 0.00512 0.00473 0.99372 D14 -1.08136 0.00424 0.00000 0.01256 0.01230 -1.06906 D15 3.09589 0.00600 0.00000 0.01977 0.01925 3.11514 D16 -2.90174 0.00710 0.00000 0.02388 0.02305 -2.87869 D17 1.31110 0.00320 0.00000 0.03132 0.03062 1.34172 D18 -0.79484 0.00496 0.00000 0.03853 0.03757 -0.75727 D19 2.83674 0.01233 0.00000 -0.01543 -0.01540 2.82133 D20 0.30466 -0.01766 0.00000 0.01354 0.01364 0.31830 D21 -1.69208 0.01341 0.00000 -0.05990 -0.05891 -1.75099 D22 2.05903 -0.01657 0.00000 -0.03093 -0.02987 2.02916 D23 0.45715 0.00754 0.00000 -0.08846 -0.08947 0.36767 D24 -2.07493 -0.02244 0.00000 -0.05949 -0.06043 -2.13536 D25 1.06974 0.01079 0.00000 0.01262 0.01274 1.08249 D26 -3.10107 0.01121 0.00000 0.01056 0.01054 -3.09053 D27 -0.94676 0.00900 0.00000 0.00836 0.00829 -0.93847 D28 -1.09017 -0.00386 0.00000 -0.01724 -0.01636 -1.10653 D29 1.02220 -0.00345 0.00000 -0.01930 -0.01856 1.00363 D30 -3.10668 -0.00566 0.00000 -0.02150 -0.02081 -3.12749 D31 3.07727 -0.01591 0.00000 -0.00916 -0.00905 3.06821 D32 -1.09355 -0.01549 0.00000 -0.01122 -0.01125 -1.10480 D33 1.06076 -0.01770 0.00000 -0.01342 -0.01350 1.04726 D34 -2.75964 -0.01323 0.00000 0.02807 0.02849 -2.73115 D35 -0.29383 0.01177 0.00000 -0.01302 -0.01297 -0.30681 D36 1.61491 -0.01231 0.00000 0.04523 0.04506 1.65997 D37 -2.20247 0.01269 0.00000 0.00414 0.00360 -2.19887 D38 -0.26440 -0.00771 0.00000 0.10930 0.10964 -0.15475 D39 2.20141 0.01729 0.00000 0.06822 0.06818 2.26959 D40 -1.06933 -0.01057 0.00000 -0.00347 -0.00322 -1.07255 D41 3.12145 0.00121 0.00000 0.01275 0.01298 3.13444 D42 0.94277 -0.01510 0.00000 -0.02799 -0.02810 0.91467 D43 1.06017 -0.00413 0.00000 0.00684 0.00700 1.06717 D44 -1.03223 0.00766 0.00000 0.02306 0.02320 -1.00903 D45 3.07227 -0.00866 0.00000 -0.01768 -0.01788 3.05439 D46 3.09209 -0.00810 0.00000 -0.01214 -0.01186 3.08024 D47 0.99969 0.00369 0.00000 0.00408 0.00435 1.00404 D48 -1.17899 -0.01263 0.00000 -0.03666 -0.03674 -1.21573 D49 0.00056 -0.00079 0.00000 -0.00062 -0.00071 -0.00015 D50 2.11404 0.00364 0.00000 0.00364 0.00349 2.11754 D51 -2.09546 0.00445 0.00000 0.00295 0.00281 -2.09265 D52 -2.12514 -0.00431 0.00000 -0.01652 -0.01645 -2.14159 D53 -0.01166 0.00012 0.00000 -0.01226 -0.01225 -0.02390 D54 2.06203 0.00093 0.00000 -0.01295 -0.01293 2.04910 D55 2.10450 -0.00633 0.00000 0.00529 0.00547 2.10997 D56 -2.06521 -0.00190 0.00000 0.00956 0.00968 -2.05553 D57 0.00848 -0.00109 0.00000 0.00887 0.00899 0.01747 D58 -0.18725 0.00496 0.00000 -0.00200 -0.00217 -0.18942 D59 -2.30685 0.00236 0.00000 -0.01282 -0.01281 -2.31966 D60 1.88259 -0.00073 0.00000 -0.00274 -0.00267 1.87992 D61 1.00104 0.00234 0.00000 0.00476 0.00499 1.00604 D62 -2.14465 0.00210 0.00000 0.00849 0.00865 -2.13600 D63 -0.98619 0.01485 0.00000 0.03084 0.03101 -0.95518 D64 2.15131 0.01461 0.00000 0.03458 0.03466 2.18597 D65 3.12732 -0.00633 0.00000 -0.01065 -0.01057 3.11675 D66 -0.01837 -0.00657 0.00000 -0.00691 -0.00691 -0.02529 D67 1.21536 0.00605 0.00000 0.02496 0.02485 1.24021 D68 -0.90696 -0.00006 0.00000 0.02192 0.02188 -0.88509 D69 -2.95510 0.00073 0.00000 0.02505 0.02499 -2.93012 D70 -3.11737 0.00000 0.00000 -0.01077 -0.01094 -3.12831 D71 1.04349 -0.00611 0.00000 -0.01380 -0.01392 1.02957 D72 -1.00465 -0.00532 0.00000 -0.01068 -0.01081 -1.01546 D73 -0.94064 0.01575 0.00000 0.02872 0.02879 -0.91185 D74 -3.06297 0.00965 0.00000 0.02568 0.02582 -3.03715 D75 1.17208 0.01043 0.00000 0.02881 0.02893 1.20101 D76 2.00257 -0.00035 0.00000 -0.03365 -0.03377 1.96880 D77 -1.14280 -0.00101 0.00000 -0.02946 -0.02969 -1.17249 D78 -2.15309 -0.01489 0.00000 -0.03463 -0.03462 -2.18771 D79 0.98472 -0.01555 0.00000 -0.03044 -0.03054 0.95418 D80 0.01615 0.00552 0.00000 0.00300 0.00311 0.01926 D81 -3.12922 0.00486 0.00000 0.00719 0.00719 -3.12203 D82 0.55262 0.00891 0.00000 -0.02570 -0.02595 0.52667 D83 -0.00054 0.00042 0.00000 -0.00108 -0.00101 -0.00155 D84 -3.13774 0.00068 0.00000 -0.00510 -0.00493 3.14052 D85 3.13699 -0.00029 0.00000 0.00343 0.00338 3.14037 D86 -0.00020 -0.00003 0.00000 -0.00060 -0.00055 -0.00075 D87 -0.52979 0.03877 0.00000 -0.01990 -0.02005 -0.54984 D88 3.12533 -0.00889 0.00000 -0.00743 -0.00775 3.11758 D89 -1.23083 0.03328 0.00000 -0.07740 -0.07761 -1.30844 D90 2.66711 -0.01793 0.00000 -0.03773 -0.03801 2.62910 D91 0.46503 -0.00760 0.00000 0.01719 0.01704 0.48207 D92 -3.13668 0.00575 0.00000 -0.00558 -0.00570 3.14080 Item Value Threshold Converged? Maximum Force 0.279537 0.000450 NO RMS Force 0.028142 0.000300 NO Maximum Displacement 0.101115 0.001800 NO RMS Displacement 0.027163 0.001200 NO Predicted change in Energy=-8.392984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717135 0.894113 -1.222013 2 6 0 0.681840 -0.501192 -1.213361 3 6 0 -2.374514 -0.780133 -0.551678 4 6 0 -1.125177 -1.314940 0.130903 5 6 0 -1.121040 1.287718 0.112052 6 6 0 -2.373933 0.741461 -0.563842 7 1 0 -2.451574 -1.177463 -1.595553 8 1 0 -3.274481 -1.172728 -0.016272 9 1 0 -2.425679 1.120029 -1.616065 10 1 0 -3.268232 1.133989 -0.016567 11 1 0 -1.097205 2.400821 0.131409 12 1 0 -1.097977 -2.427147 0.163156 13 6 0 -0.981846 0.671460 1.449482 14 1 0 -0.888362 1.315049 2.329371 15 6 0 -0.982934 -0.684043 1.459118 16 1 0 -0.889832 -1.315676 2.347764 17 1 0 0.633084 1.323077 -2.247972 18 1 0 0.580684 -0.957702 -2.227442 19 6 0 1.453505 1.163865 -0.173721 20 6 0 1.382343 -1.126210 -0.173700 21 8 0 2.047953 2.199040 0.113326 22 8 0 1.911359 -2.198494 0.082623 23 8 0 2.170319 -0.003828 0.170860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395778 0.000000 3 C 3.579210 3.139576 0.000000 4 C 3.178743 2.394690 1.520783 0.000000 5 C 2.305112 2.864838 2.507537 2.602730 0.000000 6 C 3.164047 3.362114 1.521642 2.504166 1.524785 7 H 3.804165 3.228265 1.119591 2.181485 3.280755 8 H 4.653885 4.187656 1.118361 2.159027 3.272243 9 H 3.175467 3.528059 2.178566 3.266845 2.171771 10 H 4.170586 4.439504 2.179205 3.257558 2.156527 11 H 2.719145 3.659930 3.495224 3.715866 1.113526 12 H 4.030396 2.961731 2.202996 1.113007 3.715288 13 C 3.173798 3.351671 2.837479 2.388510 1.479144 14 H 3.920093 4.279628 3.859907 3.436013 2.229661 15 C 3.545317 3.153895 2.447250 1.477302 2.391967 16 H 4.495421 3.976827 3.301189 2.229318 3.439408 17 H 1.115198 2.097798 4.043087 3.963541 2.940733 18 H 2.111569 1.116689 3.401898 2.932468 3.662104 19 C 1.309168 2.109202 4.309955 3.589828 2.593316 20 C 2.371321 1.400802 3.791650 2.532993 3.489359 21 O 2.292824 3.304182 5.373632 4.734672 3.297427 22 O 3.562648 2.464169 4.558815 3.162839 4.620605 23 O 2.204118 2.092608 4.666928 3.546957 3.536184 6 7 8 9 10 6 C 0.000000 7 H 2.180074 0.000000 8 H 2.185163 1.780822 0.000000 9 H 1.119449 2.297729 2.921735 0.000000 10 H 1.119534 2.915979 2.306725 1.807895 0.000000 11 H 2.206102 4.197717 4.187194 2.541444 2.517959 12 H 3.492372 2.546957 2.518518 4.184600 4.174205 13 C 2.448730 3.853680 3.287194 3.418105 2.755138 14 H 3.302515 4.905229 4.169490 4.238849 3.346638 15 C 2.838893 3.425110 2.768895 3.846160 3.271922 16 H 3.861582 4.243570 3.360901 4.899329 4.153035 17 H 3.495243 4.024110 5.145736 3.129946 4.498354 18 H 3.792688 3.105183 4.449473 3.705261 4.906861 19 C 3.870388 4.770016 5.276202 4.138881 4.724445 20 C 4.213076 4.089402 4.659716 4.650487 5.173106 21 O 4.704910 5.879352 6.301898 4.916141 5.423378 22 O 5.236887 4.784763 5.287241 5.719094 6.159825 23 O 4.663204 5.085226 5.572001 5.057603 5.559459 11 12 13 14 15 11 H 0.000000 12 H 4.828072 0.000000 13 C 2.177455 3.357006 0.000000 14 H 2.460396 4.329025 1.094144 0.000000 15 C 3.360396 2.175124 1.355539 2.182351 0.000000 16 H 4.332157 2.459920 2.182679 2.630790 1.094220 17 H 3.133190 4.782707 4.087024 4.823580 4.514706 18 H 4.433865 3.269882 4.314561 5.299815 4.013791 19 C 2.851189 4.418022 2.967858 3.431132 3.466578 20 C 4.322174 2.820974 3.384631 4.169077 2.907944 21 O 3.151676 5.594727 3.646710 3.783416 4.394269 22 O 5.496138 3.019085 4.298323 5.023077 3.544747 23 O 4.057167 4.068697 3.468001 3.969148 3.473515 16 17 18 19 20 16 H 0.000000 17 H 5.513899 0.000000 18 H 4.819032 2.281473 0.000000 19 C 4.242315 2.236281 3.079064 0.000000 20 C 3.399478 3.295907 2.211088 2.291180 0.000000 21 O 5.096717 2.888753 4.194889 1.227743 3.403337 22 O 3.709030 4.412157 2.940521 3.403058 1.222847 23 O 3.977987 3.158246 3.031282 1.412822 1.413991 21 22 23 21 O 0.000000 22 O 4.399762 0.000000 23 O 2.207014 2.211653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754164 -0.869261 -1.111250 2 6 0 -0.635843 0.520722 -1.157551 3 6 0 2.459980 0.635899 -0.648096 4 6 0 1.278861 1.269747 0.070216 5 6 0 1.119545 -1.326845 0.151038 6 6 0 2.368617 -0.882301 -0.602070 7 1 0 2.510105 0.990609 -1.708828 8 1 0 3.406372 0.991547 -0.169987 9 1 0 2.347105 -1.300307 -1.640325 10 1 0 3.263386 -1.309054 -0.081852 11 1 0 1.030728 -2.435036 0.213988 12 1 0 1.319224 2.381985 0.061162 13 6 0 1.081686 -0.656315 1.468924 14 1 0 0.992690 -1.261471 2.376127 15 6 0 1.163588 0.696088 1.426699 16 1 0 1.150989 1.363265 2.293898 17 1 0 -0.745188 -1.338580 -2.122846 18 1 0 -0.556749 0.934049 -2.191911 19 6 0 -1.453899 -1.056329 -0.020700 20 6 0 -1.247190 1.223703 -0.111453 21 8 0 -2.094154 -2.042501 0.332694 22 8 0 -1.698755 2.334662 0.127738 23 8 0 -2.082808 0.164382 0.311572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2396516 0.8336866 0.6542965 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.5334064909 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.129861963531 A.U. after 16 cycles Convg = 0.7670D-08 -V/T = 1.0028 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 -0.158719490 -0.056530316 -0.141015296 2 6 -0.114253111 -0.054171343 -0.102566570 3 6 0.029234441 0.001371317 -0.012672072 4 6 -0.038928117 0.005857530 0.055671199 5 6 -0.040469411 0.006783075 0.056580120 6 6 0.032620427 -0.002445015 -0.011333127 7 1 0.002214627 0.000055446 -0.001463733 8 1 -0.000064007 -0.000852425 0.004396363 9 1 -0.000695459 0.000281020 -0.000534127 10 1 0.000734651 0.001842303 0.001646592 11 1 0.011374792 -0.006920623 -0.009055437 12 1 0.013876908 0.007216367 -0.010926573 13 6 0.005084112 0.044243710 -0.054854001 14 1 0.007709424 0.000013546 0.000697438 15 6 0.003379854 -0.044285307 -0.054412323 16 1 0.007772308 0.000134313 0.000968065 17 1 -0.008110880 0.016948679 0.019275954 18 1 -0.010648578 -0.010604916 0.014267435 19 6 0.162817301 0.091340828 0.106923731 20 6 0.078937975 -0.012600610 -0.001283872 21 8 0.003208710 0.019170849 0.033748276 22 8 -0.017234151 -0.008065597 0.013925752 23 8 0.030157674 0.001217170 0.092016206 ------------------------------------------------------------------- Cartesian Forces: Max 0.162817301 RMS 0.048531669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.241304499 RMS 0.024426742 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04612 0.00532 0.00915 0.01282 0.01680 Eigenvalues --- 0.01717 0.01830 0.01963 0.02665 0.03328 Eigenvalues --- 0.03552 0.03647 0.03853 0.04042 0.04168 Eigenvalues --- 0.04266 0.04623 0.04969 0.04984 0.05339 Eigenvalues --- 0.05591 0.06159 0.06341 0.06505 0.06874 Eigenvalues --- 0.07988 0.08093 0.08378 0.08899 0.09578 Eigenvalues --- 0.09760 0.11008 0.12507 0.13144 0.14224 Eigenvalues --- 0.15997 0.16000 0.17501 0.19936 0.21658 Eigenvalues --- 0.24190 0.26070 0.27733 0.29126 0.30148 Eigenvalues --- 0.30502 0.31439 0.31446 0.31641 0.31642 Eigenvalues --- 0.31644 0.31760 0.31762 0.33646 0.34400 Eigenvalues --- 0.34401 0.41204 0.43518 0.44826 0.50582 Eigenvalues --- 0.65577 0.89816 0.954461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D38 D89 D23 1 0.47708 0.46290 0.25009 -0.21674 -0.20897 D21 A11 D7 R19 D3 1 -0.19157 -0.17121 -0.15814 -0.14948 0.14825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05430 -0.05430 -0.07981 -0.04612 2 R2 -0.46290 0.46290 0.00067 0.00532 3 R3 0.00378 -0.00378 0.00187 0.00915 4 R4 0.08384 -0.08384 -0.00785 0.01282 5 R5 -0.47708 0.47708 -0.00092 0.01680 6 R6 0.00308 -0.00308 0.00026 0.01717 7 R7 0.03912 -0.03912 0.00080 0.01830 8 R8 0.00986 -0.00986 0.00123 0.01963 9 R9 0.01866 -0.01866 0.01971 0.02665 10 R10 -0.00036 0.00036 0.00609 0.03328 11 R11 0.00315 -0.00315 -0.00657 0.03552 12 R12 0.00295 -0.00295 0.01729 0.03647 13 R13 0.01411 -0.01411 0.00694 0.03853 14 R14 0.00683 -0.00683 -0.00128 0.04042 15 R15 0.00270 -0.00270 -0.00345 0.04168 16 R16 0.00938 -0.00938 0.00232 0.04266 17 R17 -0.00029 0.00029 0.00600 0.04623 18 R18 -0.00035 0.00035 0.00368 0.04969 19 R19 0.14948 -0.14948 -0.00069 0.04984 20 R20 -0.00046 0.00046 -0.00289 0.05339 21 R21 -0.02002 0.02002 -0.01102 0.05591 22 R22 -0.00049 0.00049 0.00289 0.06159 23 R23 -0.00370 0.00370 0.00387 0.06341 24 R24 -0.00048 0.00048 0.00174 0.06505 25 R25 -0.00539 0.00539 -0.01392 0.06874 26 R26 0.01912 -0.01912 0.00065 0.07988 27 A1 0.08149 -0.08149 0.00666 0.08093 28 A2 -0.02105 0.02105 -0.00038 0.08378 29 A3 0.04767 -0.04767 0.01206 0.08899 30 A4 -0.04034 0.04034 0.00826 0.09578 31 A5 0.12271 -0.12271 -0.00053 0.09760 32 A6 -0.10975 0.10975 0.02464 0.11008 33 A7 -0.04417 0.04417 -0.00388 0.12507 34 A8 -0.01100 0.01100 -0.00569 0.13144 35 A9 -0.06745 0.06745 -0.00131 0.14224 36 A10 0.01592 -0.01592 -0.00088 0.15997 37 A11 0.17121 -0.17121 -0.00003 0.16000 38 A12 0.00175 -0.00175 0.00775 0.17501 39 A13 -0.00962 0.00962 -0.00475 0.19936 40 A14 -0.02805 0.02805 -0.02326 0.21658 41 A15 -0.00604 0.00604 -0.00934 0.24190 42 A16 0.00680 -0.00680 0.00672 0.26070 43 A17 -0.01336 0.01336 -0.01271 0.27733 44 A18 0.05249 -0.05249 -0.00364 0.29126 45 A19 0.01904 -0.01904 0.02673 0.30148 46 A20 -0.00680 0.00680 -0.01986 0.30502 47 A21 0.03041 -0.03041 -0.00143 0.31439 48 A22 -0.00386 0.00386 -0.00012 0.31446 49 A23 -0.02012 0.02012 -0.00051 0.31641 50 A24 -0.01385 0.01385 -0.00006 0.31642 51 A25 -0.01800 0.01800 -0.00010 0.31644 52 A26 0.05590 -0.05590 -0.00105 0.31760 53 A27 -0.00269 0.00269 -0.00324 0.31762 54 A28 -0.00012 0.00012 0.01429 0.33646 55 A29 -0.01467 0.01467 0.00100 0.34400 56 A30 -0.01577 0.01577 0.00015 0.34401 57 A31 -0.00873 0.00873 0.00392 0.41204 58 A32 0.00619 -0.00619 0.01378 0.43518 59 A33 -0.00245 0.00245 0.03213 0.44826 60 A34 0.00071 -0.00071 0.02908 0.50582 61 A35 0.00496 -0.00496 0.12976 0.65577 62 A36 -0.00045 0.00045 -0.00359 0.89816 63 A37 0.01588 -0.01588 0.01433 0.95446 64 A38 0.00090 -0.00090 0.000001000.00000 65 A39 -0.00502 0.00502 0.000001000.00000 66 A40 0.00412 -0.00412 0.000001000.00000 67 A41 -0.00077 0.00077 0.000001000.00000 68 A42 -0.00142 0.00142 0.000001000.00000 69 A43 0.00220 -0.00220 0.000001000.00000 70 A44 0.04348 -0.04348 0.000001000.00000 71 A45 0.00440 -0.00440 0.000001000.00000 72 A46 0.04058 -0.04058 0.000001000.00000 73 A47 0.00068 -0.00068 0.000001000.00000 74 A48 0.07854 -0.07854 0.000001000.00000 75 A49 0.00850 -0.00850 0.000001000.00000 76 A50 -0.04173 0.04173 0.000001000.00000 77 A51 0.01826 -0.01826 0.000001000.00000 78 D1 0.00663 -0.00663 0.000001000.00000 79 D2 -0.01417 0.01417 0.000001000.00000 80 D3 -0.14825 0.14825 0.000001000.00000 81 D4 0.01542 -0.01542 0.000001000.00000 82 D5 -0.00538 0.00538 0.000001000.00000 83 D6 -0.13946 0.13946 0.000001000.00000 84 D7 0.15814 -0.15814 0.000001000.00000 85 D8 0.13734 -0.13734 0.000001000.00000 86 D9 0.00326 -0.00326 0.000001000.00000 87 D10 0.00175 -0.00175 0.000001000.00000 88 D11 -0.01898 0.01898 0.000001000.00000 89 D12 -0.03126 0.03126 0.000001000.00000 90 D13 0.00856 -0.00856 0.000001000.00000 91 D14 -0.01217 0.01217 0.000001000.00000 92 D15 -0.02445 0.02445 0.000001000.00000 93 D16 -0.06220 0.06220 0.000001000.00000 94 D17 -0.08294 0.08294 0.000001000.00000 95 D18 -0.09522 0.09522 0.000001000.00000 96 D19 0.08260 -0.08260 0.000001000.00000 97 D20 -0.08218 0.08218 0.000001000.00000 98 D21 0.19157 -0.19157 0.000001000.00000 99 D22 0.02679 -0.02679 0.000001000.00000 100 D23 0.20897 -0.20897 0.000001000.00000 101 D24 0.04419 -0.04419 0.000001000.00000 102 D25 -0.00028 0.00028 0.000001000.00000 103 D26 0.00255 -0.00255 0.000001000.00000 104 D27 0.00068 -0.00068 0.000001000.00000 105 D28 0.03183 -0.03183 0.000001000.00000 106 D29 0.03466 -0.03466 0.000001000.00000 107 D30 0.03279 -0.03279 0.000001000.00000 108 D31 -0.01283 0.01283 0.000001000.00000 109 D32 -0.01000 0.01000 0.000001000.00000 110 D33 -0.01187 0.01187 0.000001000.00000 111 D34 -0.09673 0.09673 0.000001000.00000 112 D35 0.07337 -0.07337 0.000001000.00000 113 D36 -0.12729 0.12729 0.000001000.00000 114 D37 0.04281 -0.04281 0.000001000.00000 115 D38 -0.25009 0.25009 0.000001000.00000 116 D39 -0.07999 0.07999 0.000001000.00000 117 D40 -0.01061 0.01061 0.000001000.00000 118 D41 -0.01217 0.01217 0.000001000.00000 119 D42 0.02497 -0.02497 0.000001000.00000 120 D43 -0.02793 0.02793 0.000001000.00000 121 D44 -0.02949 0.02949 0.000001000.00000 122 D45 0.00766 -0.00766 0.000001000.00000 123 D46 0.01619 -0.01619 0.000001000.00000 124 D47 0.01463 -0.01463 0.000001000.00000 125 D48 0.05178 -0.05178 0.000001000.00000 126 D49 -0.00373 0.00373 0.000001000.00000 127 D50 -0.00448 0.00448 0.000001000.00000 128 D51 -0.00271 0.00271 0.000001000.00000 129 D52 0.03379 -0.03379 0.000001000.00000 130 D53 0.03304 -0.03304 0.000001000.00000 131 D54 0.03481 -0.03481 0.000001000.00000 132 D55 -0.02674 0.02674 0.000001000.00000 133 D56 -0.02749 0.02749 0.000001000.00000 134 D57 -0.02572 0.02572 0.000001000.00000 135 D58 0.02019 -0.02019 0.000001000.00000 136 D59 0.04473 -0.04473 0.000001000.00000 137 D60 0.01266 -0.01266 0.000001000.00000 138 D61 -0.00260 0.00260 0.000001000.00000 139 D62 -0.00175 0.00175 0.000001000.00000 140 D63 -0.03058 0.03058 0.000001000.00000 141 D64 -0.02973 0.02973 0.000001000.00000 142 D65 0.00131 -0.00131 0.000001000.00000 143 D66 0.00216 -0.00216 0.000001000.00000 144 D67 -0.04690 0.04690 0.000001000.00000 145 D68 -0.04944 0.04944 0.000001000.00000 146 D69 -0.05210 0.05210 0.000001000.00000 147 D70 0.01017 -0.01017 0.000001000.00000 148 D71 0.00763 -0.00763 0.000001000.00000 149 D72 0.00497 -0.00497 0.000001000.00000 150 D73 -0.02215 0.02215 0.000001000.00000 151 D74 -0.02469 0.02469 0.000001000.00000 152 D75 -0.02736 0.02736 0.000001000.00000 153 D76 0.06137 -0.06137 0.000001000.00000 154 D77 0.06163 -0.06163 0.000001000.00000 155 D78 0.02658 -0.02658 0.000001000.00000 156 D79 0.02683 -0.02683 0.000001000.00000 157 D80 0.00283 -0.00283 0.000001000.00000 158 D81 0.00309 -0.00309 0.000001000.00000 159 D82 0.04978 -0.04978 0.000001000.00000 160 D83 0.00280 -0.00280 0.000001000.00000 161 D84 0.00189 -0.00189 0.000001000.00000 162 D85 0.00307 -0.00307 0.000001000.00000 163 D86 0.00217 -0.00217 0.000001000.00000 164 D87 0.14806 -0.14806 0.000001000.00000 165 D88 0.00869 -0.00869 0.000001000.00000 166 D89 0.21674 -0.21674 0.000001000.00000 167 D90 0.01289 -0.01289 0.000001000.00000 168 D91 -0.10300 0.10300 0.000001000.00000 169 D92 -0.00231 0.00231 0.000001000.00000 RFO step: Lambda0=6.001771119D-02 Lambda=-5.47507445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.02731720 RMS(Int)= 0.00082264 Iteration 2 RMS(Cart)= 0.00086504 RMS(Int)= 0.00039503 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00039503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63764 0.03586 0.00000 -0.00585 -0.00506 2.63258 R2 4.35603 -0.02407 0.00000 0.16973 0.16961 4.52564 R3 2.10742 -0.01060 0.00000 -0.00876 -0.00876 2.09866 R4 2.47397 0.24130 0.00000 0.04149 0.04181 2.51578 R5 4.52531 -0.03100 0.00000 0.17459 0.17523 4.70054 R6 2.11024 -0.00766 0.00000 -0.00644 -0.00644 2.10380 R7 2.64713 0.09181 0.00000 0.02389 0.02450 2.67163 R8 2.87386 -0.02512 0.00000 -0.01720 -0.01661 2.85725 R9 2.87549 0.01156 0.00000 -0.00352 -0.00396 2.87152 R10 2.11572 0.00119 0.00000 0.00114 0.00114 2.11686 R11 2.11340 -0.00202 0.00000 0.00066 0.00118 2.11458 R12 2.10328 -0.00719 0.00000 -0.00537 -0.00537 2.09791 R13 2.79170 -0.05121 0.00000 -0.04201 -0.04177 2.74993 R14 2.88143 -0.01837 0.00000 -0.01549 -0.01569 2.86573 R15 2.10426 -0.00683 0.00000 -0.00518 -0.00518 2.09907 R16 2.79518 -0.05303 0.00000 -0.04242 -0.04240 2.75278 R17 2.11545 0.00063 0.00000 0.00066 0.00066 2.11611 R18 2.11561 0.00086 0.00000 0.00086 0.00086 2.11647 R19 9.99144 0.00798 0.00000 -0.06903 -0.06981 9.92163 R20 2.06763 0.00123 0.00000 0.00102 0.00102 2.06866 R21 2.56160 0.03294 0.00000 0.02347 0.02377 2.58536 R22 2.06778 0.00137 0.00000 0.00113 0.00113 2.06891 R23 2.32010 0.02561 0.00000 0.00603 0.00603 2.32613 R24 2.66985 0.03315 0.00000 0.01180 0.01133 2.68117 R25 2.31085 -0.00227 0.00000 0.00250 0.00297 2.31381 R26 2.67205 0.06312 0.00000 0.01444 0.01388 2.68593 A1 1.71827 0.00151 0.00000 -0.02644 -0.02614 1.69214 A2 1.96960 0.00591 0.00000 0.01578 0.01489 1.98449 A3 1.78773 0.00032 0.00000 -0.00105 -0.00187 1.78587 A4 1.98958 -0.00895 0.00000 -0.00012 0.00047 1.99005 A5 1.52071 0.00549 0.00000 -0.04890 -0.04910 1.47161 A6 2.34590 -0.00400 0.00000 0.02958 0.02844 2.37434 A7 1.94149 -0.00374 0.00000 0.01440 0.01383 1.95532 A8 1.98814 0.01770 0.00000 0.03002 0.02992 2.01805 A9 2.02416 -0.02513 0.00000 -0.00396 -0.00403 2.02013 A10 1.87811 -0.00861 0.00000 -0.02100 -0.02116 1.85695 A11 1.37872 0.00718 0.00000 -0.06246 -0.06193 1.31679 A12 2.13754 0.00804 0.00000 0.00794 0.00576 2.14330 A13 1.93363 0.00543 0.00000 0.00858 0.00824 1.94188 A14 1.92860 -0.00227 0.00000 0.00935 0.00932 1.93793 A15 1.89944 -0.00597 0.00000 -0.00314 -0.00277 1.89667 A16 1.92565 0.00283 0.00000 -0.00004 -0.00005 1.92559 A17 1.93389 -0.00202 0.00000 0.00252 0.00240 1.93629 A18 1.84045 0.00160 0.00000 -0.01847 -0.01852 1.82193 A19 1.82188 -0.01410 0.00000 -0.02946 -0.02875 1.79312 A20 1.91495 -0.00654 0.00000 -0.00987 -0.00982 1.90513 A21 1.86181 -0.00216 0.00000 -0.02479 -0.02466 1.83715 A22 1.96546 0.00932 0.00000 0.01549 0.01458 1.98004 A23 1.90970 0.00904 0.00000 0.02707 0.02615 1.93585 A24 1.98051 0.00231 0.00000 0.01525 0.01472 1.99523 A25 1.91509 -0.01434 0.00000 -0.01454 -0.01404 1.90104 A26 1.73522 -0.00245 0.00000 -0.03079 -0.03071 1.70450 A27 1.95747 -0.00635 0.00000 -0.01741 -0.01739 1.94008 A28 1.96428 0.00829 0.00000 0.01265 0.01169 1.97597 A29 1.90590 0.01054 0.00000 0.02656 0.02601 1.93191 A30 1.98094 0.00199 0.00000 0.01683 0.01624 1.99717 A31 1.93372 0.00053 0.00000 0.00849 0.00828 1.94201 A32 1.92374 0.00349 0.00000 -0.00111 -0.00106 1.92267 A33 1.92452 -0.00267 0.00000 -0.00100 -0.00092 1.92360 A34 1.91079 0.00128 0.00000 0.00112 0.00117 1.91196 A35 1.89028 -0.00285 0.00000 -0.00788 -0.00781 1.88246 A36 1.87968 0.00011 0.00000 0.00003 -0.00001 1.87967 A37 0.77813 0.00394 0.00000 -0.00962 -0.01004 0.76810 A38 2.08301 -0.00110 0.00000 -0.00151 -0.00129 2.08172 A39 2.00752 0.00397 0.00000 0.00812 0.00765 2.01517 A40 2.19266 -0.00287 0.00000 -0.00662 -0.00641 2.18625 A41 2.00505 0.00519 0.00000 0.00884 0.00859 2.01364 A42 2.08500 -0.00140 0.00000 -0.00159 -0.00149 2.08351 A43 2.19313 -0.00378 0.00000 -0.00724 -0.00713 2.18600 A44 2.25658 0.04014 0.00000 0.01541 0.01505 2.27163 A45 1.88638 -0.01255 0.00000 0.00440 0.00520 1.89158 A46 1.97598 -0.00659 0.00000 -0.01730 -0.01771 1.95827 A47 2.43898 -0.01428 0.00000 -0.00436 -0.00428 2.43470 A48 1.67636 0.05741 0.00000 0.01336 0.01354 1.68989 A49 1.98655 -0.02948 0.00000 -0.01533 -0.01573 1.97082 A50 0.92935 -0.00452 0.00000 0.01755 0.01750 0.94685 A51 1.89007 -0.00512 0.00000 -0.01252 -0.01259 1.87748 D1 -0.01718 -0.00578 0.00000 -0.01216 -0.01198 -0.02916 D2 2.10908 -0.00700 0.00000 -0.00682 -0.00668 2.10239 D3 -1.54950 -0.00313 0.00000 0.05572 0.05555 -1.49395 D4 -2.12168 0.00127 0.00000 -0.00342 -0.00351 -2.12519 D5 0.00458 0.00005 0.00000 0.00192 0.00179 0.00637 D6 2.62919 0.00392 0.00000 0.06447 0.06402 2.69321 D7 1.53452 0.00027 0.00000 -0.06864 -0.06843 1.46609 D8 -2.62240 -0.00095 0.00000 -0.06330 -0.06314 -2.68554 D9 0.00221 0.00292 0.00000 -0.00076 -0.00090 0.00130 D10 -1.09588 0.00340 0.00000 0.00728 0.00752 -1.08836 D11 3.12453 0.00072 0.00000 0.01379 0.01410 3.13863 D12 1.02554 0.00253 0.00000 0.01922 0.01924 1.04478 D13 0.99372 0.00744 0.00000 0.00997 0.00968 1.00340 D14 -1.06906 0.00475 0.00000 0.01648 0.01627 -1.05279 D15 3.11514 0.00656 0.00000 0.02191 0.02140 3.13654 D16 -2.87869 0.00233 0.00000 0.01474 0.01417 -2.86452 D17 1.34172 -0.00035 0.00000 0.02125 0.02075 1.36247 D18 -0.75727 0.00146 0.00000 0.02668 0.02589 -0.73138 D19 2.82133 0.01297 0.00000 -0.00085 -0.00068 2.82065 D20 0.31830 -0.01671 0.00000 0.00200 0.00213 0.32043 D21 -1.75099 0.01570 0.00000 -0.03845 -0.03779 -1.78878 D22 2.02916 -0.01398 0.00000 -0.03559 -0.03498 1.99418 D23 0.36767 0.00625 0.00000 -0.07731 -0.07799 0.28968 D24 -2.13536 -0.02343 0.00000 -0.07445 -0.07518 -2.21054 D25 1.08249 0.01109 0.00000 0.01617 0.01627 1.09876 D26 -3.09053 0.01067 0.00000 0.01253 0.01255 -3.07798 D27 -0.93847 0.00825 0.00000 0.00972 0.00965 -0.92882 D28 -1.10653 -0.00272 0.00000 -0.01658 -0.01578 -1.12231 D29 1.00363 -0.00314 0.00000 -0.02021 -0.01950 0.98413 D30 -3.12749 -0.00556 0.00000 -0.02303 -0.02240 3.13329 D31 3.06821 -0.01331 0.00000 -0.00986 -0.00987 3.05834 D32 -1.10480 -0.01372 0.00000 -0.01349 -0.01360 -1.11841 D33 1.04726 -0.01614 0.00000 -0.01631 -0.01650 1.03076 D34 -2.73115 -0.01288 0.00000 0.01366 0.01416 -2.71699 D35 -0.30681 0.01177 0.00000 -0.00051 -0.00036 -0.30717 D36 1.65997 -0.01302 0.00000 0.02549 0.02542 1.68539 D37 -2.19887 0.01164 0.00000 0.01132 0.01090 -2.18797 D38 -0.15475 -0.00683 0.00000 0.08866 0.08874 -0.06601 D39 2.26959 0.01782 0.00000 0.07449 0.07422 2.34382 D40 -1.07255 -0.00971 0.00000 -0.00610 -0.00598 -1.07853 D41 3.13444 0.00199 0.00000 0.01588 0.01607 -3.13268 D42 0.91467 -0.01528 0.00000 -0.03741 -0.03769 0.87697 D43 1.06717 -0.00395 0.00000 0.00618 0.00629 1.07346 D44 -1.00903 0.00775 0.00000 0.02817 0.02834 -0.98069 D45 3.05439 -0.00952 0.00000 -0.02513 -0.02542 3.02897 D46 3.08024 -0.00672 0.00000 -0.01266 -0.01244 3.06779 D47 1.00404 0.00498 0.00000 0.00932 0.00960 1.01364 D48 -1.21573 -0.01229 0.00000 -0.04398 -0.04415 -1.25988 D49 -0.00015 -0.00098 0.00000 -0.00047 -0.00058 -0.00073 D50 2.11754 0.00332 0.00000 0.00583 0.00570 2.12323 D51 -2.09265 0.00397 0.00000 0.00455 0.00445 -2.08820 D52 -2.14159 -0.00376 0.00000 -0.01818 -0.01817 -2.15976 D53 -0.02390 0.00054 0.00000 -0.01188 -0.01189 -0.03580 D54 2.04910 0.00119 0.00000 -0.01316 -0.01314 2.03596 D55 2.10997 -0.00623 0.00000 0.00300 0.00311 2.11308 D56 -2.05553 -0.00193 0.00000 0.00930 0.00939 -2.04614 D57 0.01747 -0.00128 0.00000 0.00802 0.00815 0.02562 D58 -0.18942 0.00392 0.00000 -0.00335 -0.00358 -0.19300 D59 -2.31966 0.00239 0.00000 -0.01358 -0.01357 -2.33324 D60 1.87992 -0.00086 0.00000 -0.00394 -0.00392 1.87599 D61 1.00604 0.00202 0.00000 0.00655 0.00683 1.01287 D62 -2.13600 0.00284 0.00000 0.01494 0.01514 -2.12086 D63 -0.95518 0.01522 0.00000 0.04052 0.04080 -0.91438 D64 2.18597 0.01604 0.00000 0.04891 0.04911 2.23508 D65 3.11675 -0.00623 0.00000 -0.01350 -0.01347 3.10328 D66 -0.02529 -0.00541 0.00000 -0.00511 -0.00516 -0.03044 D67 1.24021 0.00534 0.00000 0.02370 0.02365 1.26387 D68 -0.88509 -0.00023 0.00000 0.01881 0.01876 -0.86633 D69 -2.93012 0.00054 0.00000 0.02263 0.02255 -2.90757 D70 -3.12831 -0.00139 0.00000 -0.01499 -0.01513 3.13974 D71 1.02957 -0.00697 0.00000 -0.01988 -0.02002 1.00955 D72 -1.01546 -0.00619 0.00000 -0.01606 -0.01624 -1.03169 D73 -0.91185 0.01568 0.00000 0.03741 0.03764 -0.87421 D74 -3.03715 0.01010 0.00000 0.03252 0.03275 -3.00440 D75 1.20101 0.01088 0.00000 0.03634 0.03654 1.23754 D76 1.96880 -0.00111 0.00000 -0.03694 -0.03700 1.93180 D77 -1.17249 -0.00068 0.00000 -0.02761 -0.02780 -1.20029 D78 -2.18771 -0.01615 0.00000 -0.04842 -0.04854 -2.23624 D79 0.95418 -0.01572 0.00000 -0.03909 -0.03933 0.91485 D80 0.01926 0.00475 0.00000 0.00224 0.00245 0.02171 D81 -3.12203 0.00518 0.00000 0.01157 0.01165 -3.11038 D82 0.52667 0.00720 0.00000 -0.02817 -0.02822 0.49845 D83 -0.00155 0.00053 0.00000 -0.00133 -0.00121 -0.00275 D84 3.14052 -0.00035 0.00000 -0.01032 -0.01007 3.13045 D85 3.14037 0.00099 0.00000 0.00867 0.00863 -3.13419 D86 -0.00075 0.00011 0.00000 -0.00032 -0.00024 -0.00099 D87 -0.54984 0.03746 0.00000 0.00300 0.00280 -0.54704 D88 3.11758 -0.00644 0.00000 -0.00639 -0.00646 3.11112 D89 -1.30844 0.02947 0.00000 -0.05638 -0.05655 -1.36499 D90 2.62910 -0.01890 0.00000 -0.04815 -0.04823 2.58087 D91 0.48207 -0.00820 0.00000 -0.00083 -0.00092 0.48115 D92 3.14080 0.00460 0.00000 -0.00850 -0.00867 3.13213 Item Value Threshold Converged? Maximum Force 0.241304 0.000450 NO RMS Force 0.024427 0.000300 NO Maximum Displacement 0.100959 0.001800 NO RMS Displacement 0.027349 0.001200 NO Predicted change in Energy=-2.445898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759490 0.911813 -1.271178 2 6 0 0.703516 -0.480131 -1.262032 3 6 0 -2.381603 -0.788218 -0.541558 4 6 0 -1.154665 -1.329933 0.156505 5 6 0 -1.147639 1.287822 0.127700 6 6 0 -2.379309 0.731215 -0.559973 7 1 0 -2.461246 -1.189920 -1.584214 8 1 0 -3.291789 -1.180520 -0.022145 9 1 0 -2.420274 1.104470 -1.614938 10 1 0 -3.279914 1.126090 -0.023913 11 1 0 -1.112180 2.398033 0.131135 12 1 0 -1.114969 -2.439078 0.182833 13 6 0 -0.968215 0.675271 1.437121 14 1 0 -0.835884 1.316478 2.314435 15 6 0 -0.970042 -0.692766 1.451702 16 1 0 -0.838481 -1.315327 2.342621 17 1 0 0.670760 1.355526 -2.285374 18 1 0 0.585233 -0.963806 -2.257754 19 6 0 1.455550 1.175432 -0.167390 20 6 0 1.347765 -1.113495 -0.174592 21 8 0 2.057376 2.195900 0.166752 22 8 0 1.858923 -2.190179 0.105889 23 8 0 2.143034 -0.003612 0.220244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393100 0.000000 3 C 3.645396 3.183074 0.000000 4 C 3.275316 2.487418 1.511994 0.000000 5 C 2.394866 2.912695 2.506095 2.617923 0.000000 6 C 3.223427 3.385861 1.519546 2.502284 1.516481 7 H 3.858550 3.259343 1.120195 2.181023 3.285638 8 H 4.727663 4.241501 1.118986 2.149777 3.273002 9 H 3.204089 3.520451 2.176214 3.265899 2.165642 10 H 4.233009 4.469967 2.177037 3.252889 2.143768 11 H 2.771007 3.677159 3.495160 3.728295 1.110783 12 H 4.105632 3.038420 2.203281 1.110167 3.727451 13 C 3.221148 3.378619 2.838069 2.386543 1.456707 14 H 3.945325 4.288201 3.869843 3.429544 2.209031 15 C 3.602781 3.195366 2.444321 1.455199 2.388985 16 H 4.535769 4.008594 3.313240 2.208911 3.431885 17 H 1.110561 2.101889 4.117457 4.062837 3.022265 18 H 2.126415 1.113281 3.431949 2.998323 3.709861 19 C 1.331294 2.122424 4.326623 3.632490 2.622271 20 C 2.377066 1.413765 3.761471 2.533501 3.476313 21 O 2.324012 3.321973 5.395480 4.769572 3.331404 22 O 3.567551 2.475971 4.512953 3.134374 4.597432 23 O 2.230815 2.120477 4.654921 3.554998 3.536226 6 7 8 9 10 6 C 0.000000 7 H 2.178655 0.000000 8 H 2.185546 1.769166 0.000000 9 H 1.119799 2.294961 2.918512 0.000000 10 H 1.119990 2.910096 2.306641 1.808538 0.000000 11 H 2.204888 4.199500 4.192879 2.536373 2.518125 12 H 3.493003 2.548590 2.522802 4.182408 4.176141 13 C 2.445956 3.851823 3.312464 3.407015 2.771608 14 H 3.314651 4.911546 4.210234 4.242076 3.387831 15 C 2.839118 3.418718 2.792962 3.838947 3.289557 16 H 3.871374 4.250779 3.410133 4.900996 4.185880 17 H 3.559451 4.096386 5.220683 3.172855 4.557924 18 H 3.813668 3.128229 4.480649 3.704599 4.929206 19 C 3.880411 4.789944 5.301776 4.137928 4.737894 20 C 4.176429 4.062196 4.642542 4.603487 5.143332 21 O 4.728383 5.911650 6.328465 4.941153 5.446790 22 O 5.190426 4.745611 5.250299 5.668111 6.117363 23 O 4.647611 5.085546 5.566072 5.041777 5.544745 11 12 13 14 15 11 H 0.000000 12 H 4.837388 0.000000 13 C 2.166618 3.360647 0.000000 14 H 2.452122 4.327333 1.094686 0.000000 15 C 3.364096 2.163478 1.368116 2.190745 0.000000 16 H 4.330661 2.450295 2.190717 2.631957 1.094818 17 H 3.178869 4.866199 4.123827 4.840427 4.566559 18 H 4.459816 3.320178 4.330343 5.303223 4.031427 19 C 2.859564 4.449146 2.949449 3.380831 3.463397 20 C 4.298329 2.819572 3.340818 4.107109 2.862530 21 O 3.176195 5.616677 3.616677 3.709027 4.377299 22 O 5.466240 2.985282 4.239775 4.943309 3.472247 23 O 4.046264 4.067859 3.409038 3.873270 3.417991 16 17 18 19 20 16 H 0.000000 17 H 5.552440 0.000000 18 H 4.828455 2.321072 0.000000 19 C 4.215046 2.265874 3.115029 0.000000 20 C 3.340175 3.318102 2.223382 2.291474 0.000000 21 O 5.044711 2.939703 4.246077 1.230936 3.401788 22 O 3.611693 4.438681 2.951793 3.400694 1.224418 23 O 3.887739 3.208265 3.080452 1.418815 1.421333 21 22 23 21 O 0.000000 22 O 4.390988 0.000000 23 O 2.201829 2.207911 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820573 -0.866102 -1.167148 2 6 0 -0.647641 0.515393 -1.215030 3 6 0 2.480751 0.584193 -0.631598 4 6 0 1.334994 1.253464 0.093275 5 6 0 1.107067 -1.353454 0.167796 6 6 0 2.350157 -0.929162 -0.590108 7 1 0 2.548588 0.940026 -1.691607 8 1 0 3.442289 0.915589 -0.164960 9 1 0 2.313922 -1.342084 -1.630363 10 1 0 3.236818 -1.380139 -0.075492 11 1 0 0.978744 -2.455731 0.216331 12 1 0 1.389696 2.362170 0.077513 13 6 0 1.036565 -0.681319 1.458245 14 1 0 0.889015 -1.277041 2.364711 15 6 0 1.153823 0.681195 1.418903 16 1 0 1.113685 1.344222 2.289197 17 1 0 -0.813405 -1.351802 -2.165842 18 1 0 -0.532424 0.951222 -2.232955 19 6 0 -1.487837 -1.029558 -0.026804 20 6 0 -1.188757 1.240042 -0.128380 21 8 0 -2.158140 -1.982219 0.371108 22 8 0 -1.595125 2.365834 0.129803 23 8 0 -2.056512 0.217063 0.341409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318673 0.8316168 0.6562814 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.9356255620 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.105875468724 A.U. after 16 cycles Convg = 0.2318D-08 -V/T = 1.0023 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 -0.115127721 -0.071155057 -0.124841032 2 6 -0.084136435 -0.029062877 -0.100048790 3 6 0.026486575 0.000700472 -0.016230952 4 6 -0.043623638 0.003296336 0.068975582 5 6 -0.045396291 0.005654372 0.070601943 6 6 0.030873684 -0.002146221 -0.013675161 7 1 0.003241820 0.000233497 -0.001948080 8 1 -0.000159734 -0.000493469 0.005530770 9 1 -0.001029246 0.000283457 -0.000698936 10 1 0.000268528 0.001851066 0.001437044 11 1 0.011225480 -0.005744528 -0.009514129 12 1 0.012748267 0.005543681 -0.010966761 13 6 0.001057346 0.053031625 -0.057032024 14 1 0.009700093 -0.001087033 0.001084240 15 6 -0.000084835 -0.052890731 -0.055740184 16 1 0.009768811 0.001105732 0.001176318 17 1 -0.007649690 0.017552211 0.018666614 18 1 -0.010793540 -0.008936422 0.013408488 19 6 0.144274914 0.083246601 0.095679661 20 6 0.075714360 -0.008128329 -0.000681320 21 8 -0.006008462 0.011053734 0.026370297 22 8 -0.020480420 -0.004954622 0.010399920 23 8 0.009130135 0.001046507 0.078046494 ------------------------------------------------------------------- Cartesian Forces: Max 0.144274914 RMS 0.043713086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.198723272 RMS 0.020530636 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04244 0.00528 0.00881 0.01303 0.01653 Eigenvalues --- 0.01689 0.01779 0.01955 0.02904 0.03279 Eigenvalues --- 0.03486 0.03888 0.03908 0.03941 0.04085 Eigenvalues --- 0.04204 0.04494 0.04958 0.05019 0.05306 Eigenvalues --- 0.05592 0.06152 0.06409 0.06629 0.06746 Eigenvalues --- 0.08062 0.08263 0.08534 0.09042 0.09628 Eigenvalues --- 0.09956 0.11014 0.12519 0.13168 0.14308 Eigenvalues --- 0.15999 0.16012 0.17611 0.19869 0.21806 Eigenvalues --- 0.24292 0.26059 0.27858 0.29223 0.30189 Eigenvalues --- 0.30543 0.31442 0.31449 0.31641 0.31642 Eigenvalues --- 0.31644 0.31761 0.31763 0.34018 0.34400 Eigenvalues --- 0.34401 0.41194 0.43552 0.44911 0.50619 Eigenvalues --- 0.65645 0.90066 0.954951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D38 D23 D89 1 0.47810 0.46901 0.24212 -0.21084 -0.20449 D21 R19 A11 D7 D3 1 -0.18269 -0.17621 -0.16979 -0.15717 0.14458 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04626 -0.04626 -0.04508 -0.04244 2 R2 -0.46901 0.46901 0.00047 0.00528 3 R3 0.00556 -0.00556 0.00165 0.00881 4 R4 0.06189 -0.06189 -0.00740 0.01303 5 R5 -0.47810 0.47810 -0.00039 0.01653 6 R6 0.00441 -0.00441 -0.00068 0.01689 7 R7 0.02654 -0.02654 0.00064 0.01779 8 R8 0.01278 -0.01278 0.00093 0.01955 9 R9 0.02115 -0.02115 0.01467 0.02904 10 R10 -0.00062 0.00062 0.00441 0.03279 11 R11 0.00280 -0.00280 -0.00108 0.03486 12 R12 0.00395 -0.00395 0.01407 0.03888 13 R13 0.02174 -0.02174 -0.01729 0.03908 14 R14 0.01074 -0.01074 0.01484 0.03941 15 R15 0.00369 -0.00369 -0.00444 0.04085 16 R16 0.01756 -0.01756 0.00837 0.04204 17 R17 -0.00045 0.00045 0.00260 0.04494 18 R18 -0.00055 0.00055 -0.00333 0.04958 19 R19 0.17621 -0.17621 0.00280 0.05019 20 R20 -0.00068 0.00068 -0.00317 0.05306 21 R21 -0.02705 0.02705 -0.00973 0.05592 22 R22 -0.00074 0.00074 0.00531 0.06152 23 R23 -0.00462 0.00462 0.00890 0.06409 24 R24 -0.00169 0.00169 0.00026 0.06629 25 R25 -0.00607 0.00607 -0.01174 0.06746 26 R26 0.01889 -0.01889 0.00063 0.08062 27 A1 0.08408 -0.08408 -0.00301 0.08263 28 A2 -0.02438 0.02438 -0.00170 0.08534 29 A3 0.05188 -0.05188 -0.01111 0.09042 30 A4 -0.04110 0.04110 0.00078 0.09628 31 A5 0.12125 -0.12125 -0.00204 0.09956 32 A6 -0.10116 0.10116 0.02516 0.11014 33 A7 -0.04859 0.04859 -0.00378 0.12519 34 A8 -0.01879 0.01879 -0.00619 0.13168 35 A9 -0.06359 0.06359 -0.00429 0.14308 36 A10 0.02283 -0.02283 0.00018 0.15999 37 A11 0.16979 -0.16979 0.00191 0.16012 38 A12 0.01737 -0.01737 0.00559 0.17611 39 A13 -0.01221 0.01221 -0.00289 0.19869 40 A14 -0.03227 0.03227 -0.01660 0.21806 41 A15 -0.00572 0.00572 -0.00656 0.24292 42 A16 0.00797 -0.00797 0.00762 0.26059 43 A17 -0.01500 0.01500 -0.01196 0.27858 44 A18 0.06080 -0.06080 -0.00383 0.29223 45 A19 0.02453 -0.02453 0.02338 0.30189 46 A20 -0.00564 0.00564 -0.02485 0.30543 47 A21 0.03674 -0.03674 -0.00154 0.31442 48 A22 -0.00539 0.00539 -0.00138 0.31449 49 A23 -0.02445 0.02445 -0.00019 0.31641 50 A24 -0.01700 0.01700 0.00000 0.31642 51 A25 -0.01422 0.01422 -0.00003 0.31644 52 A26 0.05804 -0.05804 -0.00020 0.31761 53 A27 0.00473 -0.00473 -0.00288 0.31763 54 A28 -0.00060 0.00060 0.00917 0.34018 55 A29 -0.02010 0.02010 0.00032 0.34400 56 A30 -0.01911 0.01911 0.00121 0.34401 57 A31 -0.00997 0.00997 0.00527 0.41194 58 A32 0.00669 -0.00669 0.00552 0.43552 59 A33 -0.00280 0.00280 0.02340 0.44911 60 A34 -0.00008 0.00008 0.02853 0.50619 61 A35 0.00675 -0.00675 0.10786 0.65645 62 A36 -0.00031 0.00031 -0.00415 0.90066 63 A37 0.01847 -0.01847 0.00816 0.95495 64 A38 0.00056 -0.00056 0.000001000.00000 65 A39 -0.00574 0.00574 0.000001000.00000 66 A40 0.00519 -0.00519 0.000001000.00000 67 A41 -0.00202 0.00202 0.000001000.00000 68 A42 -0.00159 0.00159 0.000001000.00000 69 A43 0.00361 -0.00361 0.000001000.00000 70 A44 0.03802 -0.03802 0.000001000.00000 71 A45 -0.00334 0.00334 0.000001000.00000 72 A46 0.04287 -0.04287 0.000001000.00000 73 A47 0.00295 -0.00295 0.000001000.00000 74 A48 0.06778 -0.06778 0.000001000.00000 75 A49 0.01025 -0.01025 0.000001000.00000 76 A50 -0.04751 0.04751 0.000001000.00000 77 A51 0.01944 -0.01944 0.000001000.00000 78 D1 0.00927 -0.00927 0.000001000.00000 79 D2 -0.01430 0.01430 0.000001000.00000 80 D3 -0.14458 0.14458 0.000001000.00000 81 D4 0.01803 -0.01803 0.000001000.00000 82 D5 -0.00553 0.00553 0.000001000.00000 83 D6 -0.13582 0.13582 0.000001000.00000 84 D7 0.15717 -0.15717 0.000001000.00000 85 D8 0.13361 -0.13361 0.000001000.00000 86 D9 0.00332 -0.00332 0.000001000.00000 87 D10 -0.00272 0.00272 0.000001000.00000 88 D11 -0.02393 0.02393 0.000001000.00000 89 D12 -0.03442 0.03442 0.000001000.00000 90 D13 0.00169 -0.00169 0.000001000.00000 91 D14 -0.01952 0.01952 0.000001000.00000 92 D15 -0.03001 0.03001 0.000001000.00000 93 D16 -0.06131 0.06131 0.000001000.00000 94 D17 -0.08252 0.08252 0.000001000.00000 95 D18 -0.09301 0.09301 0.000001000.00000 96 D19 0.07502 -0.07502 0.000001000.00000 97 D20 -0.07433 0.07433 0.000001000.00000 98 D21 0.18269 -0.18269 0.000001000.00000 99 D22 0.03334 -0.03334 0.000001000.00000 100 D23 0.21084 -0.21084 0.000001000.00000 101 D24 0.06149 -0.06149 0.000001000.00000 102 D25 -0.00427 0.00427 0.000001000.00000 103 D26 0.00004 -0.00004 0.000001000.00000 104 D27 -0.00159 0.00159 0.000001000.00000 105 D28 0.03586 -0.03586 0.000001000.00000 106 D29 0.04018 -0.04018 0.000001000.00000 107 D30 0.03854 -0.03854 0.000001000.00000 108 D31 -0.01149 0.01149 0.000001000.00000 109 D32 -0.00718 0.00718 0.000001000.00000 110 D33 -0.00881 0.00881 0.000001000.00000 111 D34 -0.08898 0.08898 0.000001000.00000 112 D35 0.06508 -0.06508 0.000001000.00000 113 D36 -0.11410 0.11410 0.000001000.00000 114 D37 0.03996 -0.03996 0.000001000.00000 115 D38 -0.24212 0.24212 0.000001000.00000 116 D39 -0.08806 0.08806 0.000001000.00000 117 D40 -0.01020 0.01020 0.000001000.00000 118 D41 -0.01580 0.01580 0.000001000.00000 119 D42 0.03438 -0.03438 0.000001000.00000 120 D43 -0.03184 0.03184 0.000001000.00000 121 D44 -0.03743 0.03743 0.000001000.00000 122 D45 0.01274 -0.01274 0.000001000.00000 123 D46 0.02037 -0.02037 0.000001000.00000 124 D47 0.01478 -0.01478 0.000001000.00000 125 D48 0.06495 -0.06495 0.000001000.00000 126 D49 -0.00355 0.00355 0.000001000.00000 127 D50 -0.00578 0.00578 0.000001000.00000 128 D51 -0.00374 0.00374 0.000001000.00000 129 D52 0.04079 -0.04079 0.000001000.00000 130 D53 0.03857 -0.03857 0.000001000.00000 131 D54 0.04061 -0.04061 0.000001000.00000 132 D55 -0.02943 0.02943 0.000001000.00000 133 D56 -0.03166 0.03166 0.000001000.00000 134 D57 -0.02962 0.02962 0.000001000.00000 135 D58 0.02359 -0.02359 0.000001000.00000 136 D59 0.05240 -0.05240 0.000001000.00000 137 D60 0.01538 -0.01538 0.000001000.00000 138 D61 -0.00447 0.00447 0.000001000.00000 139 D62 -0.00522 0.00522 0.000001000.00000 140 D63 -0.04092 0.04092 0.000001000.00000 141 D64 -0.04167 0.04167 0.000001000.00000 142 D65 0.00367 -0.00367 0.000001000.00000 143 D66 0.00292 -0.00292 0.000001000.00000 144 D67 -0.04753 0.04753 0.000001000.00000 145 D68 -0.04930 0.04930 0.000001000.00000 146 D69 -0.05269 0.05269 0.000001000.00000 147 D70 0.01361 -0.01361 0.000001000.00000 148 D71 0.01184 -0.01184 0.000001000.00000 149 D72 0.00845 -0.00845 0.000001000.00000 150 D73 -0.03097 0.03097 0.000001000.00000 151 D74 -0.03274 0.03274 0.000001000.00000 152 D75 -0.03612 0.03612 0.000001000.00000 153 D76 0.06611 -0.06611 0.000001000.00000 154 D77 0.06480 -0.06480 0.000001000.00000 155 D78 0.03759 -0.03759 0.000001000.00000 156 D79 0.03628 -0.03628 0.000001000.00000 157 D80 0.00225 -0.00225 0.000001000.00000 158 D81 0.00094 -0.00094 0.000001000.00000 159 D82 0.05734 -0.05734 0.000001000.00000 160 D83 0.00267 -0.00267 0.000001000.00000 161 D84 0.00345 -0.00345 0.000001000.00000 162 D85 0.00131 -0.00131 0.000001000.00000 163 D86 0.00209 -0.00209 0.000001000.00000 164 D87 0.13196 -0.13196 0.000001000.00000 165 D88 0.01007 -0.01007 0.000001000.00000 166 D89 0.20449 -0.20449 0.000001000.00000 167 D90 0.02242 -0.02242 0.000001000.00000 168 D91 -0.09006 0.09006 0.000001000.00000 169 D92 0.00110 -0.00110 0.000001000.00000 RFO step: Lambda0=2.860223789D-02 Lambda=-4.72205094D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.02806908 RMS(Int)= 0.00089138 Iteration 2 RMS(Cart)= 0.00092329 RMS(Int)= 0.00039300 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00039300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63258 0.01744 0.00000 -0.00863 -0.00813 2.62445 R2 4.52564 -0.01116 0.00000 0.16612 0.16594 4.69158 R3 2.09866 -0.00942 0.00000 -0.00872 -0.00872 2.08994 R4 2.51578 0.19872 0.00000 0.04589 0.04617 2.56195 R5 4.70054 -0.01493 0.00000 0.17068 0.17123 4.87177 R6 2.10380 -0.00696 0.00000 -0.00676 -0.00676 2.09704 R7 2.67163 0.07478 0.00000 0.02674 0.02719 2.69882 R8 2.85725 -0.01992 0.00000 -0.01539 -0.01485 2.84241 R9 2.87152 0.01061 0.00000 -0.00272 -0.00305 2.86847 R10 2.11686 0.00150 0.00000 0.00148 0.00148 2.11834 R11 2.11458 -0.00045 0.00000 0.00162 0.00208 2.11666 R12 2.09791 -0.00534 0.00000 -0.00482 -0.00482 2.09309 R13 2.74993 -0.05257 0.00000 -0.04890 -0.04865 2.70128 R14 2.86573 -0.01476 0.00000 -0.01470 -0.01487 2.85086 R15 2.09907 -0.00541 0.00000 -0.00490 -0.00490 2.09417 R16 2.75278 -0.05502 0.00000 -0.04986 -0.04981 2.70296 R17 2.11611 0.00079 0.00000 0.00083 0.00083 2.11694 R18 2.11647 0.00112 0.00000 0.00121 0.00121 2.11769 R19 9.92163 0.00562 0.00000 -0.07024 -0.07091 9.85071 R20 2.06866 0.00140 0.00000 0.00135 0.00135 2.07000 R21 2.58536 0.03871 0.00000 0.03050 0.03085 2.61621 R22 2.06891 0.00150 0.00000 0.00141 0.00141 2.07032 R23 2.32613 0.01338 0.00000 0.00335 0.00335 2.32949 R24 2.68117 0.02187 0.00000 0.00842 0.00807 2.68924 R25 2.31381 -0.00496 0.00000 0.00141 0.00179 2.31561 R26 2.68593 0.04845 0.00000 0.01154 0.01105 2.69698 A1 1.69214 0.00314 0.00000 -0.02237 -0.02208 1.67006 A2 1.98449 0.00443 0.00000 0.01807 0.01744 2.00193 A3 1.78587 0.00437 0.00000 0.00463 0.00401 1.78987 A4 1.99005 -0.00793 0.00000 -0.00216 -0.00185 1.98820 A5 1.47161 0.00290 0.00000 -0.04373 -0.04384 1.42777 A6 2.37434 -0.00622 0.00000 0.01413 0.01284 2.38718 A7 1.95532 -0.00346 0.00000 0.01366 0.01292 1.96824 A8 2.01805 0.01599 0.00000 0.03332 0.03340 2.05145 A9 2.02013 -0.02177 0.00000 -0.00940 -0.00942 2.01071 A10 1.85695 -0.00759 0.00000 -0.02386 -0.02405 1.83290 A11 1.31679 0.00508 0.00000 -0.05326 -0.05275 1.26404 A12 2.14330 0.00680 0.00000 0.00205 0.00022 2.14352 A13 1.94188 0.00442 0.00000 0.00972 0.00930 1.95118 A14 1.93793 -0.00226 0.00000 0.00921 0.00921 1.94714 A15 1.89667 -0.00513 0.00000 -0.00563 -0.00523 1.89144 A16 1.92559 0.00266 0.00000 -0.00003 0.00002 1.92561 A17 1.93629 -0.00226 0.00000 0.00096 0.00085 1.93714 A18 1.82193 0.00219 0.00000 -0.01582 -0.01589 1.80604 A19 1.79312 -0.01399 0.00000 -0.03533 -0.03446 1.75867 A20 1.90513 -0.00551 0.00000 -0.01249 -0.01249 1.89264 A21 1.83715 -0.00274 0.00000 -0.02937 -0.02898 1.80817 A22 1.98004 0.00774 0.00000 0.01643 0.01524 1.99528 A23 1.93585 0.00945 0.00000 0.03174 0.03031 1.96616 A24 1.99523 0.00186 0.00000 0.01764 0.01682 2.01206 A25 1.90104 -0.01453 0.00000 -0.02197 -0.02138 1.87966 A26 1.70450 -0.00196 0.00000 -0.03126 -0.03115 1.67335 A27 1.94008 -0.00669 0.00000 -0.02371 -0.02344 1.91665 A28 1.97597 0.00655 0.00000 0.01413 0.01286 1.98883 A29 1.93191 0.01146 0.00000 0.03155 0.03054 1.96245 A30 1.99717 0.00158 0.00000 0.01934 0.01841 2.01558 A31 1.94201 0.00006 0.00000 0.00935 0.00900 1.95100 A32 1.92267 0.00304 0.00000 -0.00079 -0.00067 1.92200 A33 1.92360 -0.00217 0.00000 -0.00187 -0.00180 1.92179 A34 1.91196 0.00157 0.00000 0.00211 0.00219 1.91415 A35 1.88246 -0.00250 0.00000 -0.00869 -0.00858 1.87389 A36 1.87967 -0.00011 0.00000 -0.00055 -0.00061 1.87906 A37 0.76810 0.00142 0.00000 -0.01218 -0.01247 0.75562 A38 2.08172 0.00094 0.00000 0.00073 0.00095 2.08266 A39 2.01517 0.00275 0.00000 0.00942 0.00889 2.02406 A40 2.18625 -0.00369 0.00000 -0.01028 -0.01007 2.17618 A41 2.01364 0.00428 0.00000 0.01034 0.01002 2.02366 A42 2.08351 0.00027 0.00000 0.00029 0.00041 2.08392 A43 2.18600 -0.00457 0.00000 -0.01073 -0.01060 2.17539 A44 2.27163 0.03336 0.00000 0.01852 0.01815 2.28978 A45 1.89158 -0.01329 0.00000 0.00507 0.00555 1.89713 A46 1.95827 -0.00159 0.00000 -0.00901 -0.00953 1.94874 A47 2.43470 -0.01171 0.00000 -0.00542 -0.00525 2.42945 A48 1.68989 0.04741 0.00000 0.02065 0.02071 1.71060 A49 1.97082 -0.02286 0.00000 -0.00990 -0.01021 1.96061 A50 0.94685 -0.00263 0.00000 0.02109 0.02107 0.96793 A51 1.87748 -0.00307 0.00000 -0.00914 -0.00923 1.86825 D1 -0.02916 -0.00532 0.00000 -0.01233 -0.01214 -0.04130 D2 2.10239 -0.00599 0.00000 -0.00750 -0.00741 2.09498 D3 -1.49395 -0.00197 0.00000 0.04707 0.04698 -1.44697 D4 -2.12519 0.00032 0.00000 -0.00403 -0.00387 -2.12905 D5 0.00637 -0.00034 0.00000 0.00080 0.00086 0.00723 D6 2.69321 0.00367 0.00000 0.05537 0.05525 2.74846 D7 1.46609 -0.00122 0.00000 -0.06154 -0.06150 1.40459 D8 -2.68554 -0.00189 0.00000 -0.05671 -0.05677 -2.74231 D9 0.00130 0.00213 0.00000 -0.00214 -0.00238 -0.00108 D10 -1.08836 0.00293 0.00000 0.00856 0.00874 -1.07962 D11 3.13863 0.00140 0.00000 0.01455 0.01476 -3.12979 D12 1.04478 0.00317 0.00000 0.01792 0.01786 1.06264 D13 1.00340 0.00678 0.00000 0.01567 0.01550 1.01890 D14 -1.05279 0.00525 0.00000 0.02166 0.02153 -1.03127 D15 3.13654 0.00701 0.00000 0.02504 0.02462 -3.12202 D16 -2.86452 -0.00155 0.00000 0.00671 0.00630 -2.85823 D17 1.36247 -0.00308 0.00000 0.01270 0.01232 1.37479 D18 -0.73138 -0.00131 0.00000 0.01608 0.01542 -0.71596 D19 2.82065 0.01298 0.00000 0.01291 0.01311 2.83377 D20 0.32043 -0.01519 0.00000 -0.00849 -0.00838 0.31205 D21 -1.78878 0.01647 0.00000 -0.01956 -0.01927 -1.80806 D22 1.99418 -0.01170 0.00000 -0.04097 -0.04077 1.95342 D23 0.28968 0.00487 0.00000 -0.06577 -0.06598 0.22370 D24 -2.21054 -0.02330 0.00000 -0.08717 -0.08747 -2.29801 D25 1.09876 0.01078 0.00000 0.01876 0.01885 1.11761 D26 -3.07798 0.00964 0.00000 0.01291 0.01294 -3.06504 D27 -0.92882 0.00719 0.00000 0.00965 0.00960 -0.91922 D28 -1.12231 -0.00169 0.00000 -0.01547 -0.01475 -1.13706 D29 0.98413 -0.00283 0.00000 -0.02132 -0.02066 0.96347 D30 3.13329 -0.00528 0.00000 -0.02457 -0.02400 3.10929 D31 3.05834 -0.01076 0.00000 -0.01063 -0.01075 3.04759 D32 -1.11841 -0.01190 0.00000 -0.01648 -0.01666 -1.13507 D33 1.03076 -0.01435 0.00000 -0.01974 -0.02000 1.01076 D34 -2.71699 -0.01204 0.00000 0.00162 0.00214 -2.71485 D35 -0.30717 0.01111 0.00000 0.01135 0.01162 -0.29555 D36 1.68539 -0.01289 0.00000 0.00781 0.00782 1.69321 D37 -2.18797 0.01025 0.00000 0.01753 0.01729 -2.17068 D38 -0.06601 -0.00589 0.00000 0.06907 0.06897 0.00297 D39 2.34382 0.01726 0.00000 0.07880 0.07845 2.42227 D40 -1.07853 -0.00872 0.00000 -0.00893 -0.00891 -1.08744 D41 -3.13268 0.00262 0.00000 0.01953 0.01966 -3.11302 D42 0.87697 -0.01513 0.00000 -0.04764 -0.04807 0.82890 D43 1.07346 -0.00375 0.00000 0.00460 0.00468 1.07814 D44 -0.98069 0.00759 0.00000 0.03306 0.03325 -0.94744 D45 3.02897 -0.01015 0.00000 -0.03411 -0.03449 2.99448 D46 3.06779 -0.00529 0.00000 -0.01263 -0.01245 3.05535 D47 1.01364 0.00605 0.00000 0.01583 0.01612 1.02977 D48 -1.25988 -0.01170 0.00000 -0.05133 -0.05161 -1.31149 D49 -0.00073 -0.00106 0.00000 -0.00031 -0.00041 -0.00114 D50 2.12323 0.00305 0.00000 0.00811 0.00801 2.13125 D51 -2.08820 0.00346 0.00000 0.00578 0.00574 -2.08246 D52 -2.15976 -0.00318 0.00000 -0.01896 -0.01898 -2.17874 D53 -0.03580 0.00094 0.00000 -0.01054 -0.01056 -0.04636 D54 2.03596 0.00134 0.00000 -0.01287 -0.01284 2.02312 D55 2.11308 -0.00611 0.00000 -0.00017 -0.00011 2.11297 D56 -2.04614 -0.00200 0.00000 0.00824 0.00831 -2.03782 D57 0.02562 -0.00160 0.00000 0.00591 0.00604 0.03166 D58 -0.19300 0.00281 0.00000 -0.00486 -0.00516 -0.19816 D59 -2.33324 0.00218 0.00000 -0.01386 -0.01382 -2.34706 D60 1.87599 -0.00110 0.00000 -0.00517 -0.00518 1.87081 D61 1.01287 0.00185 0.00000 0.00920 0.00949 1.02236 D62 -2.12086 0.00345 0.00000 0.02227 0.02248 -2.09837 D63 -0.91438 0.01530 0.00000 0.05121 0.05160 -0.86278 D64 2.23508 0.01690 0.00000 0.06428 0.06460 2.29968 D65 3.10328 -0.00576 0.00000 -0.01604 -0.01609 3.08720 D66 -0.03044 -0.00416 0.00000 -0.00297 -0.00309 -0.03353 D67 1.26387 0.00464 0.00000 0.02295 0.02296 1.28683 D68 -0.86633 -0.00031 0.00000 0.01631 0.01627 -0.85006 D69 -2.90757 0.00037 0.00000 0.02071 0.02062 -2.88695 D70 3.13974 -0.00257 0.00000 -0.01968 -0.01979 3.11995 D71 1.00955 -0.00752 0.00000 -0.02632 -0.02648 0.98307 D72 -1.03169 -0.00683 0.00000 -0.02192 -0.02214 -1.05383 D73 -0.87421 0.01526 0.00000 0.04680 0.04718 -0.82703 D74 -3.00440 0.01031 0.00000 0.04016 0.04049 -2.96391 D75 1.23754 0.01100 0.00000 0.04456 0.04483 1.28238 D76 1.93180 -0.00174 0.00000 -0.04098 -0.04103 1.89077 D77 -1.20029 -0.00043 0.00000 -0.02616 -0.02631 -1.22660 D78 -2.23624 -0.01687 0.00000 -0.06336 -0.06363 -2.29988 D79 0.91485 -0.01556 0.00000 -0.04854 -0.04891 0.86594 D80 0.02171 0.00393 0.00000 0.00133 0.00163 0.02334 D81 -3.11038 0.00524 0.00000 0.01616 0.01635 -3.09403 D82 0.49845 0.00575 0.00000 -0.02821 -0.02813 0.47032 D83 -0.00275 0.00058 0.00000 -0.00175 -0.00161 -0.00437 D84 3.13045 -0.00111 0.00000 -0.01563 -0.01531 3.11513 D85 -3.13419 0.00195 0.00000 0.01401 0.01392 -3.12028 D86 -0.00099 0.00026 0.00000 0.00013 0.00022 -0.00078 D87 -0.54704 0.03364 0.00000 0.02279 0.02252 -0.52452 D88 3.11112 -0.00415 0.00000 -0.00445 -0.00437 3.10675 D89 -1.36499 0.02520 0.00000 -0.03618 -0.03640 -1.40139 D90 2.58087 -0.01750 0.00000 -0.05434 -0.05435 2.52652 D91 0.48115 -0.00824 0.00000 -0.01678 -0.01694 0.46421 D92 3.13213 0.00337 0.00000 -0.01215 -0.01227 3.11986 Item Value Threshold Converged? Maximum Force 0.198723 0.000450 NO RMS Force 0.020531 0.000300 NO Maximum Displacement 0.123113 0.001800 NO RMS Displacement 0.028013 0.001200 NO Predicted change in Energy=-3.404929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796685 0.923765 -1.315622 2 6 0 0.719135 -0.462842 -1.307405 3 6 0 -2.387099 -0.795390 -0.534194 4 6 0 -1.187270 -1.346808 0.186069 5 6 0 -1.175081 1.289135 0.148045 6 6 0 -2.381718 0.722342 -0.558127 7 1 0 -2.464399 -1.201049 -1.576333 8 1 0 -3.309764 -1.185491 -0.033090 9 1 0 -2.407627 1.091209 -1.615577 10 1 0 -3.291136 1.119143 -0.037239 11 1 0 -1.123853 2.396039 0.133183 12 1 0 -1.134353 -2.453021 0.203654 13 6 0 -0.952260 0.679797 1.422779 14 1 0 -0.770736 1.314858 2.296645 15 6 0 -0.955810 -0.704505 1.441941 16 1 0 -0.776670 -1.315439 2.333532 17 1 0 0.704153 1.385914 -2.316109 18 1 0 0.581648 -0.974825 -2.282299 19 6 0 1.458481 1.188689 -0.162435 20 6 0 1.316545 -1.098710 -0.176741 21 8 0 2.054156 2.198572 0.218200 22 8 0 1.804629 -2.180390 0.128659 23 8 0 2.107781 0.000071 0.274340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388798 0.000000 3 C 3.701704 3.218251 0.000000 4 C 3.368480 2.578031 1.504137 0.000000 5 C 2.482675 2.962400 2.505930 2.636245 0.000000 6 C 3.273625 3.403142 1.517931 2.502382 1.508611 7 H 3.900958 3.279049 1.120976 2.181367 3.291934 8 H 4.791323 4.286972 1.120086 2.139867 3.273141 9 H 3.222674 3.505237 2.174642 3.267893 2.160719 10 H 4.287507 4.494249 2.174784 3.249159 2.130942 11 H 2.820478 3.693928 3.496628 3.743758 1.108189 12 H 4.176098 3.111195 2.204888 1.107617 3.742791 13 C 3.258400 3.398984 2.839839 2.385751 1.430346 14 H 3.957049 4.285921 3.883224 3.422353 2.186468 15 C 3.650570 3.228428 2.441712 1.429455 2.386807 16 H 4.561338 4.027503 3.329832 2.186590 3.423286 17 H 1.105947 2.106088 4.182004 4.160066 3.100474 18 H 2.141343 1.109705 3.449860 3.059458 3.757416 19 C 1.355728 2.141295 4.343186 3.681060 2.653702 20 C 2.378594 1.428156 3.733197 2.542101 3.466337 21 O 2.357748 3.345576 5.408758 4.803915 3.355588 22 O 3.568988 2.488081 4.464099 3.106383 4.573472 23 O 2.258354 2.155120 4.635777 3.560792 3.529138 6 7 8 9 10 6 C 0.000000 7 H 2.177846 0.000000 8 H 2.185580 1.759682 0.000000 9 H 1.120239 2.293296 2.915730 0.000000 10 H 1.120631 2.904409 2.304713 1.809011 0.000000 11 H 2.204858 4.202208 4.199192 2.531565 2.521234 12 H 3.495592 2.550453 2.528852 4.182391 4.179724 13 C 2.443185 3.849521 3.340161 3.393960 2.791956 14 H 3.331075 4.919171 4.257473 4.246754 3.440601 15 C 2.840665 3.410626 2.819248 3.831550 3.311708 16 H 3.884639 4.260112 3.469056 4.903818 4.227325 17 H 3.612954 4.156846 5.285436 3.203244 4.607250 18 H 3.825531 3.134959 4.499601 3.694425 4.942009 19 C 3.888597 4.806136 5.328191 4.131333 4.751776 20 C 4.139908 4.032973 4.629352 4.553620 5.115570 21 O 4.739085 5.932547 6.347178 4.949394 5.459172 22 O 5.140334 4.700075 5.212773 5.611489 6.072994 23 O 4.622800 5.076663 5.554265 5.015105 5.522472 11 12 13 14 15 11 H 0.000000 12 H 4.849584 0.000000 13 C 2.153599 3.366597 0.000000 14 H 2.444220 4.325476 1.095398 0.000000 15 C 3.369638 2.150010 1.384439 2.200590 0.000000 16 H 4.328642 2.440986 2.200288 2.630562 1.095566 17 H 3.218850 4.946386 4.149890 4.843331 4.609585 18 H 4.483973 3.362988 4.338000 5.295122 4.038170 19 C 2.865926 4.485406 2.929769 3.321506 3.462226 20 C 4.273742 2.825909 3.296820 4.037288 2.817646 21 O 3.185273 5.639515 3.577181 3.616753 4.357212 22 O 5.433206 2.952553 4.178019 4.852775 3.394550 23 O 4.025425 4.066213 3.338380 3.755561 3.353402 16 17 18 19 20 16 H 0.000000 17 H 5.577572 0.000000 18 H 4.823582 2.364157 0.000000 19 C 4.182871 2.290463 3.153324 0.000000 20 C 3.275667 3.335458 2.233561 2.291843 0.000000 21 O 4.983621 2.984232 4.300142 1.232711 3.401782 22 O 3.503243 4.461666 2.960032 3.399301 1.225368 23 O 3.780330 3.255942 3.133034 1.423087 1.427182 21 22 23 21 O 0.000000 22 O 4.386979 0.000000 23 O 2.199871 2.206249 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882147 -0.853618 -1.220445 2 6 0 -0.652939 0.515207 -1.270858 3 6 0 2.497900 0.529223 -0.615757 4 6 0 1.393626 1.236205 0.121255 5 6 0 1.091383 -1.381749 0.190206 6 6 0 2.325423 -0.978408 -0.578147 7 1 0 2.579917 0.885514 -1.675435 8 1 0 3.475929 0.832619 -0.161881 9 1 0 2.270987 -1.386205 -1.620103 10 1 0 3.204851 -1.454342 -0.072274 11 1 0 0.918705 -2.475946 0.221803 12 1 0 1.462887 2.341364 0.095879 13 6 0 0.984740 -0.705360 1.445999 14 1 0 0.767747 -1.284066 2.350382 15 6 0 1.140606 0.669781 1.409077 16 1 0 1.063116 1.328932 2.280732 17 1 0 -0.878482 -1.359370 -2.203969 18 1 0 -0.496965 0.972874 -2.269687 19 6 0 -1.525136 -1.001267 -0.036062 20 6 0 -1.134162 1.254229 -0.147515 21 8 0 -2.213098 -1.924299 0.404728 22 8 0 -1.489003 2.393781 0.130036 23 8 0 -2.023455 0.267164 0.373740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237837 0.8313264 0.6592451 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5325241634 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.733980516866E-01 A.U. after 15 cycles Convg = 0.4565D-08 -V/T = 1.0016 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 -0.081478132 -0.074669964 -0.102403025 2 6 -0.060626400 -0.015501923 -0.089453851 3 6 0.022362479 -0.000348027 -0.018335127 4 6 -0.043568641 0.000270935 0.068943659 5 6 -0.045006357 0.006213434 0.070830339 6 6 0.027661773 -0.001733026 -0.014917504 7 1 0.004279984 0.000460927 -0.002123513 8 1 -0.000282886 -0.000004444 0.006185095 9 1 -0.001178132 0.000192978 -0.000741543 10 1 -0.000241967 0.001733851 0.001079572 11 1 0.010336971 -0.004447140 -0.009568627 12 1 0.011164981 0.003916102 -0.010728495 13 6 -0.000978758 0.050318554 -0.050504997 14 1 0.010499510 -0.002244701 0.001301539 15 6 -0.001783081 -0.050081899 -0.048730463 16 1 0.010586743 0.002150523 0.001213202 17 1 -0.006626346 0.017700260 0.017282153 18 1 -0.010211943 -0.007119402 0.012042292 19 6 0.125857525 0.073007340 0.081947077 20 6 0.072250439 -0.003668272 -0.000371830 21 8 -0.012779116 0.004630200 0.018533985 22 8 -0.022213832 -0.002130925 0.006812454 23 8 -0.008024813 0.001354621 0.061707607 ------------------------------------------------------------------- Cartesian Forces: Max 0.125857525 RMS 0.038059030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156835505 RMS 0.016602025 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04110 0.00523 0.00889 0.01322 0.01637 Eigenvalues --- 0.01680 0.01795 0.01946 0.02904 0.03189 Eigenvalues --- 0.03401 0.03713 0.03843 0.03923 0.04139 Eigenvalues --- 0.04338 0.04591 0.04942 0.05103 0.05259 Eigenvalues --- 0.05699 0.06118 0.06456 0.06786 0.06813 Eigenvalues --- 0.08141 0.08438 0.08696 0.09187 0.09666 Eigenvalues --- 0.10226 0.11370 0.12666 0.13281 0.14515 Eigenvalues --- 0.15993 0.16049 0.17754 0.19957 0.22122 Eigenvalues --- 0.24386 0.26098 0.27973 0.29342 0.30256 Eigenvalues --- 0.31280 0.31445 0.31450 0.31641 0.31642 Eigenvalues --- 0.31645 0.31761 0.31765 0.34397 0.34401 Eigenvalues --- 0.34547 0.41280 0.43843 0.45073 0.50828 Eigenvalues --- 0.65596 0.90340 0.955431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D38 D23 D89 1 0.57756 0.53708 0.17648 -0.17153 -0.15138 D7 A11 D3 D8 A5 1 -0.14120 -0.13715 0.12851 -0.12613 -0.11759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04074 -0.10216 -0.00274 -0.04110 2 R2 -0.47394 0.53708 0.00023 0.00523 3 R3 0.00697 -0.00953 -0.00134 0.00889 4 R4 0.04328 -0.04123 -0.01349 0.01322 5 R5 -0.47884 0.57756 -0.00153 0.01637 6 R6 0.00554 -0.00963 -0.00324 0.01680 7 R7 0.01593 -0.02370 -0.00291 0.01795 8 R8 0.01472 0.00070 0.00039 0.01946 9 R9 0.02315 -0.00102 0.02743 0.02904 10 R10 -0.00090 0.00395 0.01104 0.03189 11 R11 0.00243 0.00572 0.00003 0.03401 12 R12 0.00464 0.00109 -0.02193 0.03713 13 R13 0.02888 -0.06976 0.01894 0.03843 14 R14 0.01399 -0.00230 0.00047 0.03923 15 R15 0.00442 -0.00096 0.01839 0.04139 16 R16 0.02547 -0.07151 0.01910 0.04338 17 R17 -0.00062 0.00214 0.04121 0.04591 18 R18 -0.00078 0.00410 -0.00848 0.04942 19 R19 0.20016 -0.07316 0.00246 0.05103 20 R20 -0.00093 0.00369 0.00291 0.05259 21 R21 -0.03464 0.06509 -0.01325 0.05699 22 R22 -0.00099 0.00353 -0.01691 0.06118 23 R23 -0.00480 -0.01588 -0.02206 0.06456 24 R24 -0.00193 -0.02406 0.00879 0.06786 25 R25 -0.00621 -0.00254 0.00495 0.06813 26 R26 0.01931 -0.02606 0.00013 0.08141 27 A1 0.08551 -0.05452 0.00134 0.08438 28 A2 -0.02812 0.02594 -0.00164 0.08696 29 A3 0.05442 0.00173 -0.01333 0.09187 30 A4 -0.04150 0.03526 -0.01438 0.09666 31 A5 0.11868 -0.11759 -0.00448 0.10226 32 A6 -0.09022 0.03284 0.04648 0.11370 33 A7 -0.05173 0.02559 -0.01061 0.12666 34 A8 -0.02644 0.02604 -0.01624 0.13281 35 A9 -0.06032 0.03155 -0.01562 0.14515 36 A10 0.02984 -0.02081 -0.00027 0.15993 37 A11 0.16691 -0.13715 0.00820 0.16049 38 A12 0.03229 -0.00685 0.00624 0.17754 39 A13 -0.01466 0.00898 -0.00192 0.19957 40 A14 -0.03605 0.01606 -0.01873 0.22122 41 A15 -0.00505 -0.00948 -0.00820 0.24386 42 A16 0.00910 0.00087 0.01244 0.26098 43 A17 -0.01608 -0.00605 -0.01664 0.27973 44 A18 0.06783 -0.01228 -0.00582 0.29342 45 A19 0.02961 -0.04898 0.01847 0.30256 46 A20 -0.00419 -0.00153 -0.05975 0.31280 47 A21 0.04248 -0.03740 0.00284 0.31445 48 A22 -0.00599 0.00520 -0.00580 0.31450 49 A23 -0.02760 0.04581 0.00087 0.31641 50 A24 -0.01954 0.01842 0.00034 0.31642 51 A25 -0.01006 -0.02133 -0.00127 0.31645 52 A26 0.05984 -0.05625 -0.00073 0.31761 53 A27 0.01181 -0.01390 -0.00463 0.31765 54 A28 -0.00037 0.00517 0.00093 0.34397 55 A29 -0.02483 0.04455 0.00011 0.34401 56 A30 -0.02168 0.01997 0.00605 0.34547 57 A31 -0.01072 0.00678 0.01254 0.41280 58 A32 0.00688 0.00052 -0.00448 0.43843 59 A33 -0.00299 -0.00579 0.03024 0.45073 60 A34 -0.00117 0.00657 0.05184 0.50828 61 A35 0.00834 -0.00620 0.17036 0.65596 62 A36 0.00000 -0.00235 -0.00981 0.90340 63 A37 0.02069 -0.03703 0.00484 0.95543 64 A38 -0.00037 0.02215 0.000001000.00000 65 A39 -0.00615 0.00761 0.000001000.00000 66 A40 0.00660 -0.03017 0.000001000.00000 67 A41 -0.00307 0.00753 0.000001000.00000 68 A42 -0.00224 0.02067 0.000001000.00000 69 A43 0.00536 -0.02853 0.000001000.00000 70 A44 0.03225 -0.02575 0.000001000.00000 71 A45 -0.01085 -0.03224 0.000001000.00000 72 A46 0.04250 0.01652 0.000001000.00000 73 A47 0.00326 -0.00976 0.000001000.00000 74 A48 0.05740 -0.04935 0.000001000.00000 75 A49 0.01002 0.01319 0.000001000.00000 76 A50 -0.05317 0.05741 0.000001000.00000 77 A51 0.01922 0.00043 0.000001000.00000 78 D1 0.01133 -0.00900 0.000001000.00000 79 D2 -0.01453 0.00607 0.000001000.00000 80 D3 -0.14003 0.12851 0.000001000.00000 81 D4 0.02009 -0.02783 0.000001000.00000 82 D5 -0.00578 -0.01276 0.000001000.00000 83 D6 -0.13127 0.10968 0.000001000.00000 84 D7 0.15528 -0.14120 0.000001000.00000 85 D8 0.12942 -0.12613 0.000001000.00000 86 D9 0.00393 -0.00369 0.000001000.00000 87 D10 -0.00677 -0.00404 0.000001000.00000 88 D11 -0.02825 0.01958 0.000001000.00000 89 D12 -0.03637 0.02857 0.000001000.00000 90 D13 -0.00593 0.00796 0.000001000.00000 91 D14 -0.02742 0.03159 0.000001000.00000 92 D15 -0.03553 0.04058 0.000001000.00000 93 D16 -0.05958 -0.00428 0.000001000.00000 94 D17 -0.08106 0.01935 0.000001000.00000 95 D18 -0.08918 0.02834 0.000001000.00000 96 D19 0.06621 -0.02384 0.000001000.00000 97 D20 -0.06601 0.04952 0.000001000.00000 98 D21 0.17279 -0.10541 0.000001000.00000 99 D22 0.04056 -0.03205 0.000001000.00000 100 D23 0.20964 -0.17153 0.000001000.00000 101 D24 0.07741 -0.09817 0.000001000.00000 102 D25 -0.00814 0.02491 0.000001000.00000 103 D26 -0.00192 0.00579 0.000001000.00000 104 D27 -0.00333 0.00582 0.000001000.00000 105 D28 0.03874 -0.01033 0.000001000.00000 106 D29 0.04495 -0.02945 0.000001000.00000 107 D30 0.04354 -0.02943 0.000001000.00000 108 D31 -0.01011 0.00979 0.000001000.00000 109 D32 -0.00390 -0.00933 0.000001000.00000 110 D33 -0.00531 -0.00930 0.000001000.00000 111 D34 -0.08082 0.03785 0.000001000.00000 112 D35 0.05556 -0.04289 0.000001000.00000 113 D36 -0.09971 0.06901 0.000001000.00000 114 D37 0.03667 -0.01173 0.000001000.00000 115 D38 -0.23020 0.17648 0.000001000.00000 116 D39 -0.09382 0.09574 0.000001000.00000 117 D40 -0.00912 -0.01379 0.000001000.00000 118 D41 -0.01924 0.01496 0.000001000.00000 119 D42 0.04472 -0.06534 0.000001000.00000 120 D43 -0.03518 0.00612 0.000001000.00000 121 D44 -0.04530 0.03486 0.000001000.00000 122 D45 0.01865 -0.04544 0.000001000.00000 123 D46 0.02412 -0.00551 0.000001000.00000 124 D47 0.01400 0.02324 0.000001000.00000 125 D48 0.07796 -0.05706 0.000001000.00000 126 D49 -0.00336 0.00590 0.000001000.00000 127 D50 -0.00735 0.01929 0.000001000.00000 128 D51 -0.00494 0.01316 0.000001000.00000 129 D52 0.04742 -0.02217 0.000001000.00000 130 D53 0.04343 -0.00878 0.000001000.00000 131 D54 0.04584 -0.01492 0.000001000.00000 132 D55 -0.03116 -0.00425 0.000001000.00000 133 D56 -0.03515 0.00914 0.000001000.00000 134 D57 -0.03275 0.00300 0.000001000.00000 135 D58 0.02732 -0.02582 0.000001000.00000 136 D59 0.05947 -0.02675 0.000001000.00000 137 D60 0.01816 -0.01793 0.000001000.00000 138 D61 -0.00664 0.00975 0.000001000.00000 139 D62 -0.00965 0.02659 0.000001000.00000 140 D63 -0.05196 0.06764 0.000001000.00000 141 D64 -0.05496 0.08448 0.000001000.00000 142 D65 0.00620 -0.00732 0.000001000.00000 143 D66 0.00320 0.00952 0.000001000.00000 144 D67 -0.04798 0.05035 0.000001000.00000 145 D68 -0.04865 0.04049 0.000001000.00000 146 D69 -0.05269 0.04326 0.000001000.00000 147 D70 0.01716 -0.02550 0.000001000.00000 148 D71 0.01649 -0.03537 0.000001000.00000 149 D72 0.01245 -0.03260 0.000001000.00000 150 D73 -0.04048 0.05438 0.000001000.00000 151 D74 -0.04116 0.04452 0.000001000.00000 152 D75 -0.04520 0.04729 0.000001000.00000 153 D76 0.07078 -0.07070 0.000001000.00000 154 D77 0.06720 -0.05258 0.000001000.00000 155 D78 0.04992 -0.07806 0.000001000.00000 156 D79 0.04634 -0.05993 0.000001000.00000 157 D80 0.00162 -0.00378 0.000001000.00000 158 D81 -0.00196 0.01435 0.000001000.00000 159 D82 0.06382 -0.04007 0.000001000.00000 160 D83 0.00244 -0.00226 0.000001000.00000 161 D84 0.00551 -0.01940 0.000001000.00000 162 D85 -0.00123 0.01610 0.000001000.00000 163 D86 0.00184 -0.00104 0.000001000.00000 164 D87 0.11452 -0.08478 0.000001000.00000 165 D88 0.00973 -0.01449 0.000001000.00000 166 D89 0.19042 -0.15138 0.000001000.00000 167 D90 0.03139 -0.04720 0.000001000.00000 168 D91 -0.07686 0.06788 0.000001000.00000 169 D92 0.00472 0.01065 0.000001000.00000 RFO step: Lambda0=1.820232064D-04 Lambda=-1.07561282D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.04161112 RMS(Int)= 0.00169960 Iteration 2 RMS(Cart)= 0.00163597 RMS(Int)= 0.00077775 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00077775 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62445 0.00654 0.00000 0.01496 0.01476 2.63921 R2 4.69158 -0.00372 0.00000 0.00759 0.00763 4.69920 R3 2.08994 -0.00768 0.00000 -0.01358 -0.01358 2.07636 R4 2.56195 0.15684 0.00000 0.15278 0.15319 2.71515 R5 4.87177 -0.00495 0.00000 0.01223 0.01214 4.88391 R6 2.09704 -0.00603 0.00000 -0.01134 -0.01134 2.08570 R7 2.69882 0.05736 0.00000 0.07487 0.07485 2.77367 R8 2.84241 -0.01465 0.00000 -0.02145 -0.02141 2.82100 R9 2.86847 0.00968 0.00000 0.01321 0.01330 2.88177 R10 2.11834 0.00151 0.00000 0.00276 0.00276 2.12110 R11 2.11666 0.00057 0.00000 0.00569 0.00586 2.12252 R12 2.09309 -0.00355 0.00000 -0.00603 -0.00603 2.08706 R13 2.70128 -0.04509 0.00000 -0.07878 -0.07871 2.62257 R14 2.85086 -0.01050 0.00000 -0.01899 -0.01864 2.83222 R15 2.09417 -0.00384 0.00000 -0.00652 -0.00652 2.08765 R16 2.70296 -0.04776 0.00000 -0.08475 -0.08453 2.61843 R17 2.11694 0.00079 0.00000 0.00145 0.00145 2.11840 R18 2.11769 0.00131 0.00000 0.00274 0.00274 2.12043 R19 9.85071 0.00387 0.00000 -0.00597 -0.00632 9.84439 R20 2.07000 0.00148 0.00000 0.00278 0.00278 2.07278 R21 2.61621 0.03640 0.00000 0.04577 0.04610 2.66231 R22 2.07032 0.00152 0.00000 0.00281 0.00281 2.07313 R23 2.32949 0.00334 0.00000 0.00021 0.00021 2.32970 R24 2.68924 0.01227 0.00000 0.01286 0.01286 2.70211 R25 2.31561 -0.00720 0.00000 -0.00414 -0.00380 2.31181 R26 2.69698 0.03497 0.00000 0.03562 0.03523 2.73221 A1 1.67006 0.00415 0.00000 0.01405 0.01378 1.68384 A2 2.00193 0.00363 0.00000 0.01856 0.01928 2.02121 A3 1.78987 0.00684 0.00000 0.04423 0.04426 1.83414 A4 1.98820 -0.00720 0.00000 -0.03117 -0.03227 1.95593 A5 1.42777 0.00156 0.00000 0.00103 0.00061 1.42838 A6 2.38718 -0.00815 0.00000 -0.04687 -0.04825 2.33894 A7 1.96824 -0.00348 0.00000 -0.00975 -0.01047 1.95777 A8 2.05145 0.01412 0.00000 0.05306 0.05338 2.10484 A9 2.01071 -0.01869 0.00000 -0.06308 -0.06344 1.94727 A10 1.83290 -0.00655 0.00000 -0.02971 -0.02937 1.80353 A11 1.26404 0.00411 0.00000 0.01395 0.01414 1.27818 A12 2.14352 0.00559 0.00000 0.01528 0.01559 2.15912 A13 1.95118 0.00355 0.00000 0.00993 0.00904 1.96022 A14 1.94714 -0.00229 0.00000 -0.00545 -0.00532 1.94181 A15 1.89144 -0.00433 0.00000 -0.01501 -0.01464 1.87681 A16 1.92561 0.00241 0.00000 0.00713 0.00756 1.93317 A17 1.93714 -0.00238 0.00000 -0.00976 -0.00958 1.92757 A18 1.80604 0.00271 0.00000 0.01247 0.01221 1.81825 A19 1.75867 -0.01282 0.00000 -0.05032 -0.04956 1.70911 A20 1.89264 -0.00468 0.00000 -0.02377 -0.02376 1.86888 A21 1.80817 -0.00277 0.00000 -0.02787 -0.02653 1.78165 A22 1.99528 0.00590 0.00000 0.02235 0.02051 2.01578 A23 1.96616 0.00876 0.00000 0.04128 0.03869 2.00485 A24 2.01206 0.00144 0.00000 0.01724 0.01556 2.02762 A25 1.87966 -0.01367 0.00000 -0.05117 -0.05031 1.82935 A26 1.67335 -0.00149 0.00000 -0.01688 -0.01669 1.65666 A27 1.91665 -0.00646 0.00000 -0.03927 -0.03810 1.87854 A28 1.98883 0.00466 0.00000 0.02011 0.01821 2.00704 A29 1.96245 0.01105 0.00000 0.04590 0.04317 2.00562 A30 2.01558 0.00114 0.00000 0.01839 0.01658 2.03216 A31 1.95100 -0.00047 0.00000 0.00752 0.00688 1.95788 A32 1.92200 0.00264 0.00000 0.00510 0.00539 1.92740 A33 1.92179 -0.00176 0.00000 -0.00698 -0.00698 1.91481 A34 1.91415 0.00173 0.00000 0.00535 0.00534 1.91949 A35 1.87389 -0.00193 0.00000 -0.01049 -0.01017 1.86371 A36 1.87906 -0.00032 0.00000 -0.00119 -0.00125 1.87781 A37 0.75562 -0.00048 0.00000 -0.01209 -0.01238 0.74324 A38 2.08266 0.00272 0.00000 0.00766 0.00778 2.09044 A39 2.02406 0.00181 0.00000 0.01178 0.01137 2.03543 A40 2.17618 -0.00456 0.00000 -0.01984 -0.01968 2.15650 A41 2.02366 0.00344 0.00000 0.01710 0.01654 2.04020 A42 2.08392 0.00184 0.00000 0.00460 0.00481 2.08873 A43 2.17539 -0.00532 0.00000 -0.02200 -0.02176 2.15363 A44 2.28978 0.02613 0.00000 0.05771 0.05545 2.34524 A45 1.89713 -0.01376 0.00000 -0.00447 -0.00760 1.88953 A46 1.94874 0.00259 0.00000 0.01306 0.01006 1.95881 A47 2.42945 -0.00978 0.00000 -0.01442 -0.01542 2.41402 A48 1.71060 0.03745 0.00000 0.08218 0.08070 1.79131 A49 1.96061 -0.01643 0.00000 -0.01343 -0.01459 1.94602 A50 0.96793 -0.00117 0.00000 0.00658 0.00740 0.97533 A51 1.86825 -0.00028 0.00000 -0.00162 -0.00232 1.86593 D1 -0.04130 -0.00468 0.00000 -0.01799 -0.01811 -0.05941 D2 2.09498 -0.00522 0.00000 -0.02424 -0.02460 2.07038 D3 -1.44697 -0.00154 0.00000 -0.00829 -0.00851 -1.45548 D4 -2.12905 -0.00009 0.00000 0.00306 0.00402 -2.12503 D5 0.00723 -0.00064 0.00000 -0.00320 -0.00247 0.00476 D6 2.74846 0.00305 0.00000 0.01276 0.01362 2.76209 D7 1.40459 -0.00170 0.00000 -0.01075 -0.01082 1.39377 D8 -2.74231 -0.00225 0.00000 -0.01700 -0.01731 -2.75962 D9 -0.00108 0.00144 0.00000 -0.00105 -0.00121 -0.00229 D10 -1.07962 0.00243 0.00000 0.01350 0.01322 -1.06640 D11 -3.12979 0.00184 0.00000 0.01304 0.01297 -3.11682 D12 1.06264 0.00337 0.00000 0.01336 0.01371 1.07635 D13 1.01890 0.00630 0.00000 0.03133 0.03092 1.04982 D14 -1.03127 0.00571 0.00000 0.03087 0.03067 -1.00060 D15 -3.12202 0.00724 0.00000 0.03119 0.03141 -3.09061 D16 -2.85823 -0.00409 0.00000 -0.02960 -0.02998 -2.88820 D17 1.37479 -0.00468 0.00000 -0.03006 -0.03023 1.34456 D18 -0.71596 -0.00315 0.00000 -0.02974 -0.02949 -0.74545 D19 2.83377 0.01232 0.00000 0.06741 0.06742 2.90118 D20 0.31205 -0.01350 0.00000 -0.05743 -0.05795 0.25410 D21 -1.80806 0.01605 0.00000 0.07645 0.07630 -1.73176 D22 1.95342 -0.00976 0.00000 -0.04840 -0.04907 1.90434 D23 0.22370 0.00395 0.00000 0.01344 0.01508 0.23878 D24 -2.29801 -0.02186 0.00000 -0.11141 -0.11029 -2.40830 D25 1.11761 0.00991 0.00000 0.03550 0.03527 1.15287 D26 -3.06504 0.00826 0.00000 0.02590 0.02615 -3.03890 D27 -0.91922 0.00606 0.00000 0.01861 0.01877 -0.90045 D28 -1.13706 -0.00086 0.00000 -0.00335 -0.00366 -1.14072 D29 0.96347 -0.00250 0.00000 -0.01295 -0.01278 0.95069 D30 3.10929 -0.00471 0.00000 -0.02024 -0.02015 3.08914 D31 3.04759 -0.00866 0.00000 -0.02750 -0.02775 3.01983 D32 -1.13507 -0.01031 0.00000 -0.03710 -0.03687 -1.17194 D33 1.01076 -0.01251 0.00000 -0.04439 -0.04424 0.96651 D34 -2.71485 -0.01092 0.00000 -0.05131 -0.05191 -2.76676 D35 -0.29555 0.01021 0.00000 0.05475 0.05481 -0.24074 D36 1.69321 -0.01208 0.00000 -0.05751 -0.05722 1.63599 D37 -2.17068 0.00904 0.00000 0.04856 0.04949 -2.12119 D38 0.00297 -0.00530 0.00000 -0.02627 -0.02648 -0.02351 D39 2.42227 0.01583 0.00000 0.07980 0.08024 2.50250 D40 -1.08744 -0.00767 0.00000 -0.02562 -0.02570 -1.11314 D41 -3.11302 0.00293 0.00000 0.02275 0.02312 -3.08990 D42 0.82890 -0.01431 0.00000 -0.06860 -0.06925 0.75965 D43 1.07814 -0.00358 0.00000 -0.01294 -0.01298 1.06516 D44 -0.94744 0.00703 0.00000 0.03543 0.03584 -0.91160 D45 2.99448 -0.01022 0.00000 -0.05592 -0.05653 2.93795 D46 3.05535 -0.00402 0.00000 -0.00948 -0.00948 3.04587 D47 1.02977 0.00658 0.00000 0.03889 0.03935 1.06912 D48 -1.31149 -0.01066 0.00000 -0.05246 -0.05303 -1.36452 D49 -0.00114 -0.00105 0.00000 -0.00344 -0.00334 -0.00449 D50 2.13125 0.00269 0.00000 0.01212 0.01217 2.14342 D51 -2.08246 0.00284 0.00000 0.00950 0.00963 -2.07283 D52 -2.17874 -0.00246 0.00000 -0.00889 -0.00879 -2.18753 D53 -0.04636 0.00129 0.00000 0.00666 0.00672 -0.03963 D54 2.02312 0.00144 0.00000 0.00405 0.00418 2.02731 D55 2.11297 -0.00579 0.00000 -0.02261 -0.02251 2.09046 D56 -2.03782 -0.00205 0.00000 -0.00705 -0.00700 -2.04482 D57 0.03166 -0.00190 0.00000 -0.00966 -0.00954 0.02212 D58 -0.19816 0.00186 0.00000 0.00448 0.00469 -0.19347 D59 -2.34706 0.00187 0.00000 0.00850 0.00918 -2.33787 D60 1.87081 -0.00135 0.00000 -0.00224 -0.00194 1.86887 D61 1.02236 0.00180 0.00000 0.01441 0.01456 1.03692 D62 -2.09837 0.00376 0.00000 0.03032 0.03025 -2.06812 D63 -0.86278 0.01458 0.00000 0.07068 0.07145 -0.79133 D64 2.29968 0.01654 0.00000 0.08659 0.08714 2.38682 D65 3.08720 -0.00502 0.00000 -0.02419 -0.02405 3.06315 D66 -0.03353 -0.00306 0.00000 -0.00829 -0.00836 -0.04189 D67 1.28683 0.00391 0.00000 0.01431 0.01448 1.30131 D68 -0.85006 -0.00034 0.00000 -0.00103 -0.00099 -0.85104 D69 -2.88695 0.00019 0.00000 0.00339 0.00336 -2.88359 D70 3.11995 -0.00322 0.00000 -0.02454 -0.02483 3.09513 D71 0.98307 -0.00747 0.00000 -0.03988 -0.04029 0.94277 D72 -1.05383 -0.00694 0.00000 -0.03546 -0.03594 -1.08977 D73 -0.82703 0.01433 0.00000 0.06930 0.07016 -0.75687 D74 -2.96391 0.01007 0.00000 0.05396 0.05469 -2.90922 D75 1.28238 0.01061 0.00000 0.05838 0.05904 1.34142 D76 1.89077 -0.00199 0.00000 -0.02570 -0.02569 1.86508 D77 -1.22660 -0.00022 0.00000 -0.00790 -0.00799 -1.23459 D78 -2.29988 -0.01646 0.00000 -0.08723 -0.08799 -2.38787 D79 0.86594 -0.01469 0.00000 -0.06942 -0.07029 0.79565 D80 0.02334 0.00317 0.00000 0.00927 0.00946 0.03280 D81 -3.09403 0.00494 0.00000 0.02707 0.02716 -3.06687 D82 0.47032 0.00470 0.00000 -0.00708 -0.00730 0.46302 D83 -0.00437 0.00060 0.00000 -0.00043 -0.00052 -0.00489 D84 3.11513 -0.00137 0.00000 -0.01688 -0.01647 3.09867 D85 -3.12028 0.00235 0.00000 0.01799 0.01746 -3.10281 D86 -0.00078 0.00038 0.00000 0.00154 0.00152 0.00074 D87 -0.52452 0.02865 0.00000 0.11300 0.11071 -0.41380 D88 3.10675 -0.00227 0.00000 -0.00439 -0.00372 3.10303 D89 -1.40139 0.02122 0.00000 0.06822 0.06718 -1.33421 D90 2.52652 -0.01484 0.00000 -0.06949 -0.06863 2.45788 D91 0.46421 -0.00798 0.00000 -0.07365 -0.07645 0.38776 D92 3.11986 0.00227 0.00000 -0.01598 -0.01597 3.10389 Item Value Threshold Converged? Maximum Force 0.156836 0.000450 NO RMS Force 0.016602 0.000300 NO Maximum Displacement 0.184409 0.001800 NO RMS Displacement 0.041035 0.001200 NO Predicted change in Energy=-6.347409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755062 0.901961 -1.326141 2 6 0 0.663152 -0.491552 -1.340043 3 6 0 -2.378029 -0.797279 -0.546653 4 6 0 -1.217665 -1.360419 0.204949 5 6 0 -1.193647 1.296711 0.167324 6 6 0 -2.365624 0.727404 -0.573355 7 1 0 -2.428862 -1.213079 -1.587995 8 1 0 -3.314835 -1.173378 -0.054213 9 1 0 -2.368464 1.100323 -1.630513 10 1 0 -3.288585 1.122211 -0.072016 11 1 0 -1.113528 2.398162 0.138487 12 1 0 -1.146801 -2.462532 0.214004 13 6 0 -0.920644 0.689999 1.382767 14 1 0 -0.673151 1.306273 2.255738 15 6 0 -0.930375 -0.718677 1.401458 16 1 0 -0.691392 -1.312382 2.292484 17 1 0 0.636897 1.398854 -2.298978 18 1 0 0.486923 -1.033551 -2.285214 19 6 0 1.478754 1.217092 -0.125584 20 6 0 1.318183 -1.087247 -0.169396 21 8 0 2.035815 2.229200 0.304731 22 8 0 1.794946 -2.164266 0.161254 23 8 0 2.087306 0.017238 0.358781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396610 0.000000 3 C 3.648462 3.157803 0.000000 4 C 3.369607 2.584454 1.492809 0.000000 5 C 2.486711 2.986259 2.509445 2.657504 0.000000 6 C 3.214940 3.353677 1.524967 2.506506 1.498748 7 H 3.831362 3.184750 1.122438 2.168723 3.302416 8 H 4.742245 4.235874 1.123188 2.121384 3.263412 9 H 3.144584 3.436443 2.185345 3.278492 2.156614 10 H 4.239388 4.452903 2.176886 3.244822 2.115774 11 H 2.806310 3.700418 3.504172 3.760611 1.104738 12 H 4.160402 3.094472 2.206261 1.104426 3.759824 13 C 3.192350 3.364249 2.838773 2.383210 1.385616 14 H 3.877256 4.236451 3.896785 3.407855 2.152319 15 C 3.592626 3.179110 2.428377 1.387804 2.377853 16 H 4.482186 3.962803 3.342271 2.153386 3.402342 17 H 1.098762 2.119877 4.121094 4.162047 3.073104 18 H 2.176678 1.103707 3.359519 3.035354 3.777483 19 C 1.436793 2.249351 4.371471 3.744795 2.689583 20 C 2.368990 1.467764 3.726713 2.577845 3.479357 21 O 2.462039 3.462943 5.419082 4.845663 3.364200 22 O 3.563067 2.516509 4.447865 3.118317 4.572754 23 O 2.323052 2.274441 4.628441 3.583913 3.526805 6 7 8 9 10 6 C 0.000000 7 H 2.190655 0.000000 8 H 2.187118 1.771725 0.000000 9 H 1.121008 2.314581 2.924047 0.000000 10 H 1.122082 2.913914 2.295808 1.809976 0.000000 11 H 2.205877 4.213302 4.199855 2.527571 2.530462 12 H 3.504448 2.540081 2.536577 4.193881 4.185621 13 C 2.432238 3.836908 3.356969 3.368146 2.812534 14 H 3.347136 4.919750 4.296864 4.244932 3.506111 15 C 2.837424 3.380344 2.830438 3.817029 3.334838 16 H 3.895743 4.252856 3.522607 4.901390 4.273583 17 H 3.527570 4.089813 5.222215 3.093245 4.521647 18 H 3.764100 3.003355 4.410246 3.624264 4.878525 19 C 3.901222 4.828441 5.357045 4.132739 4.768583 20 C 4.126327 4.008567 4.635250 4.528984 5.110136 21 O 4.732768 5.946851 6.351050 4.941378 5.451293 22 O 5.119741 4.669602 5.209428 5.585871 6.057857 23 O 4.604541 5.069457 5.547184 4.998425 5.505157 11 12 13 14 15 11 H 0.000000 12 H 4.861394 0.000000 13 C 2.122088 3.369808 0.000000 14 H 2.422583 4.312414 1.096870 0.000000 15 C 3.367986 2.120829 1.408834 2.212777 0.000000 16 H 4.311153 2.418744 2.211261 2.618976 1.097054 17 H 3.162884 4.940340 4.060007 4.740278 4.542411 18 H 4.495823 3.310156 4.290216 5.238396 3.962250 19 C 2.860871 4.533044 2.882717 3.210816 3.447167 20 C 4.260996 2.848606 3.252716 3.946596 2.767569 21 O 3.158251 5.670064 3.503134 3.463628 4.323317 22 O 5.410683 2.957300 4.124725 4.745841 3.324937 23 O 3.995331 4.077949 3.247909 3.588896 3.276453 16 17 18 19 20 16 H 0.000000 17 H 5.495150 0.000000 18 H 4.735134 2.437063 0.000000 19 C 4.117624 2.337820 3.273091 0.000000 20 C 3.185896 3.343646 2.273887 2.310341 0.000000 21 O 4.891996 3.070138 4.444370 1.232822 3.426165 22 O 3.383745 4.482147 2.995771 3.408201 1.223357 23 O 3.637068 3.328097 3.264368 1.429893 1.445824 21 22 23 21 O 0.000000 22 O 4.402402 0.000000 23 O 2.213221 2.209853 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814757 -0.802893 -1.283704 2 6 0 -0.548363 0.567306 -1.329605 3 6 0 2.510686 0.505605 -0.548495 4 6 0 1.433791 1.227043 0.191979 5 6 0 1.075573 -1.406106 0.215133 6 6 0 2.306481 -1.005606 -0.540322 7 1 0 2.608693 0.888204 -1.599152 8 1 0 3.489581 0.771781 -0.066346 9 1 0 2.257599 -1.399569 -1.588684 10 1 0 3.174715 -1.502068 -0.031635 11 1 0 0.857418 -2.489085 0.211611 12 1 0 1.502158 2.329234 0.175961 13 6 0 0.886566 -0.742712 1.416847 14 1 0 0.567484 -1.303172 2.304087 15 6 0 1.073491 0.653600 1.403321 16 1 0 0.915127 1.292526 2.280943 17 1 0 -0.764444 -1.332433 -2.245127 18 1 0 -0.309646 1.061448 -2.287210 19 6 0 -1.566888 -0.997391 -0.075050 20 6 0 -1.117949 1.266847 -0.171785 21 8 0 -2.244874 -1.921420 0.379215 22 8 0 -1.453951 2.402458 0.134959 23 8 0 -2.017485 0.280086 0.382782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2145935 0.8377025 0.6624805 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.2377847120 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.129264954456E-01 A.U. after 14 cycles Convg = 0.8762D-08 -V/T = 1.0003 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 -0.025375095 -0.066706421 -0.027617219 2 6 -0.015504458 0.013295813 -0.030240064 3 6 0.014158500 0.003484942 -0.020371482 4 6 -0.038832866 -0.009798991 0.044888501 5 6 -0.041312476 0.016926453 0.041894947 6 6 0.019973686 -0.006118362 -0.016011773 7 1 0.003119806 0.001911994 -0.001081104 8 1 -0.000041153 0.000660061 0.003834346 9 1 -0.001021773 -0.000871775 -0.000283430 10 1 -0.000606513 0.001130635 0.000173086 11 1 0.007840847 -0.001335384 -0.009829733 12 1 0.008660799 0.000947310 -0.010856908 13 6 0.002862540 0.023667836 -0.018659216 14 1 0.010176050 -0.003590299 0.001628677 15 6 0.002393227 -0.025126058 -0.018811953 16 1 0.010393638 0.003307069 0.001386297 17 1 -0.005820723 0.017159593 0.015071598 18 1 -0.009134849 -0.005123767 0.012409718 19 6 0.075775733 0.028691247 0.020209393 20 6 0.059223015 0.015798386 -0.012370452 21 8 -0.020626665 -0.008675890 0.001842152 22 8 -0.020137020 -0.001383946 0.003358040 23 8 -0.036164252 0.001749557 0.019436581 ------------------------------------------------------------------- Cartesian Forces: Max 0.075775733 RMS 0.021777651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043610419 RMS 0.007131732 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05060 0.00518 0.00883 0.01118 0.01612 Eigenvalues --- 0.01659 0.01772 0.01919 0.02217 0.03038 Eigenvalues --- 0.03190 0.03334 0.03593 0.03724 0.03944 Eigenvalues --- 0.04188 0.04392 0.04921 0.05212 0.05439 Eigenvalues --- 0.05556 0.06041 0.06448 0.06895 0.06951 Eigenvalues --- 0.08186 0.08504 0.08763 0.09364 0.09911 Eigenvalues --- 0.10401 0.11987 0.12925 0.13393 0.14826 Eigenvalues --- 0.15981 0.16033 0.18028 0.20569 0.23206 Eigenvalues --- 0.24490 0.26144 0.28001 0.29499 0.30265 Eigenvalues --- 0.31344 0.31448 0.31640 0.31642 0.31644 Eigenvalues --- 0.31757 0.31761 0.32316 0.34400 0.34402 Eigenvalues --- 0.35441 0.41204 0.44213 0.46673 0.50973 Eigenvalues --- 0.67716 0.90408 0.959951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D24 D23 D38 1 0.53546 0.49184 -0.15320 -0.15105 0.14964 D64 D78 D39 D8 D7 1 0.14894 -0.14359 0.13996 -0.13294 -0.12789 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03877 -0.11532 0.02939 -0.05060 2 R2 -0.47373 0.49184 0.00001 0.00518 3 R3 0.00973 -0.01353 -0.01015 0.00883 4 R4 0.01195 -0.03211 0.02802 0.01118 5 R5 -0.48229 0.53546 -0.00439 0.01612 6 R6 0.00784 -0.01729 -0.00764 0.01659 7 R7 0.00127 -0.02238 -0.00468 0.01772 8 R8 0.01748 0.00577 0.00122 0.01919 9 R9 0.02057 -0.00202 -0.04448 0.02217 10 R10 -0.00146 0.00326 0.00039 0.03038 11 R11 0.00019 0.00776 -0.00157 0.03190 12 R12 0.00586 0.00158 -0.00275 0.03334 13 R13 0.04393 -0.06625 0.00383 0.03593 14 R14 0.01887 -0.00294 0.00187 0.03724 15 R15 0.00574 -0.00016 -0.01184 0.03944 16 R16 0.04243 -0.06509 0.00278 0.04188 17 R17 -0.00091 0.00162 0.01199 0.04392 18 R18 -0.00134 0.00495 -0.00258 0.04921 19 R19 0.20247 -0.08932 0.00155 0.05212 20 R20 -0.00149 0.00529 0.00594 0.05439 21 R21 -0.04480 0.07337 0.00822 0.05556 22 R22 -0.00156 0.00514 -0.00277 0.06041 23 R23 -0.00484 -0.02505 -0.00376 0.06448 24 R24 -0.00413 -0.03985 0.00234 0.06895 25 R25 -0.00572 -0.00432 0.00333 0.06951 26 R26 0.01084 -0.03945 -0.00046 0.08186 27 A1 0.08080 -0.03576 0.00083 0.08504 28 A2 -0.03010 0.04819 0.00384 0.08763 29 A3 0.04488 0.01697 0.00716 0.09364 30 A4 -0.03590 0.00272 -0.00820 0.09911 31 A5 0.11714 -0.10774 0.00031 0.10401 32 A6 -0.07670 -0.00370 0.02061 0.11987 33 A7 -0.04563 0.01932 -0.00428 0.12925 34 A8 -0.03791 0.04464 -0.00718 0.13393 35 A9 -0.04790 0.01539 -0.00639 0.14826 36 A10 0.03540 -0.04265 0.00069 0.15981 37 A11 0.16321 -0.11502 -0.00409 0.16033 38 A12 0.03239 -0.01026 0.00277 0.18028 39 A13 -0.01594 0.01419 -0.00251 0.20569 40 A14 -0.03470 0.01540 -0.00308 0.23206 41 A15 -0.00365 -0.01587 -0.00242 0.24490 42 A16 0.00719 -0.00122 0.00331 0.26144 43 A17 -0.01306 -0.01165 -0.00541 0.28001 44 A18 0.06551 -0.00301 0.00050 0.29499 45 A19 0.03691 -0.07446 0.00365 0.30265 46 A20 0.00130 -0.02109 -0.01137 0.31344 47 A21 0.04625 -0.05515 -0.00064 0.31448 48 A22 -0.00723 0.01103 -0.00058 0.31640 49 A23 -0.03102 0.06524 -0.00020 0.31642 50 A24 -0.02065 0.02958 0.00080 0.31644 51 A25 -0.00063 -0.05418 0.00098 0.31757 52 A26 0.06332 -0.06402 0.00019 0.31761 53 A27 0.01793 -0.03913 -0.01567 0.32316 54 A28 -0.00081 0.01056 0.00014 0.34400 55 A29 -0.03145 0.06564 0.00109 0.34402 56 A30 -0.02226 0.03150 0.00071 0.35441 57 A31 -0.01048 0.01198 0.00787 0.41204 58 A32 0.00494 -0.00133 -0.01897 0.44213 59 A33 -0.00163 -0.00841 -0.01663 0.46673 60 A34 -0.00274 0.00939 0.01292 0.50973 61 A35 0.00994 -0.00907 0.04626 0.67716 62 A36 0.00050 -0.00353 -0.00497 0.90408 63 A37 0.02223 -0.04463 -0.01069 0.95995 64 A38 -0.00265 0.03030 0.000001000.00000 65 A39 -0.00690 0.01163 0.000001000.00000 66 A40 0.00980 -0.04335 0.000001000.00000 67 A41 -0.00543 0.01110 0.000001000.00000 68 A42 -0.00365 0.02866 0.000001000.00000 69 A43 0.00928 -0.04091 0.000001000.00000 70 A44 0.01761 -0.01345 0.000001000.00000 71 A45 -0.01495 -0.02583 0.000001000.00000 72 A46 0.03623 0.03653 0.000001000.00000 73 A47 0.00100 -0.01107 0.000001000.00000 74 A48 0.03771 -0.02546 0.000001000.00000 75 A49 0.01176 0.02810 0.000001000.00000 76 A50 -0.05260 0.05900 0.000001000.00000 77 A51 0.01874 0.00986 0.000001000.00000 78 D1 0.01307 -0.00812 0.000001000.00000 79 D2 -0.01166 -0.01317 0.000001000.00000 80 D3 -0.13968 0.11008 0.000001000.00000 81 D4 0.01773 -0.00827 0.000001000.00000 82 D5 -0.00701 -0.01332 0.000001000.00000 83 D6 -0.13503 0.10993 0.000001000.00000 84 D7 0.15933 -0.12789 0.000001000.00000 85 D8 0.13460 -0.13294 0.000001000.00000 86 D9 0.00658 -0.00969 0.000001000.00000 87 D10 -0.00964 -0.00158 0.000001000.00000 88 D11 -0.03034 0.02188 0.000001000.00000 89 D12 -0.03749 0.02524 0.000001000.00000 90 D13 -0.01379 0.03514 0.000001000.00000 91 D14 -0.03448 0.05861 0.000001000.00000 92 D15 -0.04164 0.06197 0.000001000.00000 93 D16 -0.05494 -0.01437 0.000001000.00000 94 D17 -0.07563 0.00910 0.000001000.00000 95 D18 -0.08279 0.01246 0.000001000.00000 96 D19 0.05171 0.01979 0.000001000.00000 97 D20 -0.05659 0.01764 0.000001000.00000 98 D21 0.16084 -0.04749 0.000001000.00000 99 D22 0.05253 -0.04964 0.000001000.00000 100 D23 0.20649 -0.15105 0.000001000.00000 101 D24 0.09819 -0.15320 0.000001000.00000 102 D25 -0.01508 0.02978 0.000001000.00000 103 D26 -0.00657 0.00248 0.000001000.00000 104 D27 -0.00634 -0.00095 0.000001000.00000 105 D28 0.03739 -0.00803 0.000001000.00000 106 D29 0.04590 -0.03533 0.000001000.00000 107 D30 0.04613 -0.03876 0.000001000.00000 108 D31 -0.00437 0.00454 0.000001000.00000 109 D32 0.00414 -0.02276 0.000001000.00000 110 D33 0.00437 -0.02619 0.000001000.00000 111 D34 -0.07446 0.00738 0.000001000.00000 112 D35 0.04200 -0.00230 0.000001000.00000 113 D36 -0.08574 0.02586 0.000001000.00000 114 D37 0.03071 0.01619 0.000001000.00000 115 D38 -0.22623 0.14964 0.000001000.00000 116 D39 -0.10977 0.13996 0.000001000.00000 117 D40 -0.00312 -0.02426 0.000001000.00000 118 D41 -0.02342 0.03946 0.000001000.00000 119 D42 0.06011 -0.10756 0.000001000.00000 120 D43 -0.03245 -0.00324 0.000001000.00000 121 D44 -0.05275 0.06048 0.000001000.00000 122 D45 0.03078 -0.08654 0.000001000.00000 123 D46 0.02562 -0.00782 0.000001000.00000 124 D47 0.00531 0.05590 0.000001000.00000 125 D48 0.08885 -0.09112 0.000001000.00000 126 D49 -0.00231 0.00499 0.000001000.00000 127 D50 -0.00969 0.02466 0.000001000.00000 128 D51 -0.00707 0.01432 0.000001000.00000 129 D52 0.04983 -0.02501 0.000001000.00000 130 D53 0.04245 -0.00534 0.000001000.00000 131 D54 0.04508 -0.01567 0.000001000.00000 132 D55 -0.02659 -0.01374 0.000001000.00000 133 D56 -0.03397 0.00593 0.000001000.00000 134 D57 -0.03135 -0.00441 0.000001000.00000 135 D58 0.02718 -0.03005 0.000001000.00000 136 D59 0.05725 -0.03006 0.000001000.00000 137 D60 0.01818 -0.02116 0.000001000.00000 138 D61 -0.01067 0.02122 0.000001000.00000 139 D62 -0.01682 0.05584 0.000001000.00000 140 D63 -0.06740 0.11431 0.000001000.00000 141 D64 -0.07356 0.14894 0.000001000.00000 142 D65 0.01117 -0.02616 0.000001000.00000 143 D66 0.00502 0.00846 0.000001000.00000 144 D67 -0.05147 0.05011 0.000001000.00000 145 D68 -0.04847 0.03658 0.000001000.00000 146 D69 -0.05318 0.04094 0.000001000.00000 147 D70 0.02171 -0.04969 0.000001000.00000 148 D71 0.02470 -0.06323 0.000001000.00000 149 D72 0.02000 -0.05887 0.000001000.00000 150 D73 -0.05595 0.09852 0.000001000.00000 151 D74 -0.05296 0.08499 0.000001000.00000 152 D75 -0.05766 0.08935 0.000001000.00000 153 D76 0.07553 -0.08790 0.000001000.00000 154 D77 0.06887 -0.05035 0.000001000.00000 155 D78 0.06848 -0.14359 0.000001000.00000 156 D79 0.06181 -0.10603 0.000001000.00000 157 D80 -0.00146 -0.00162 0.000001000.00000 158 D81 -0.00813 0.03593 0.000001000.00000 159 D82 0.06491 -0.04130 0.000001000.00000 160 D83 0.00154 -0.00198 0.000001000.00000 161 D84 0.00763 -0.03637 0.000001000.00000 162 D85 -0.00506 0.03513 0.000001000.00000 163 D86 0.00104 0.00074 0.000001000.00000 164 D87 0.08861 -0.02083 0.000001000.00000 165 D88 0.00854 -0.01133 0.000001000.00000 166 D89 0.17584 -0.09727 0.000001000.00000 167 D90 0.04763 -0.07409 0.000001000.00000 168 D91 -0.06521 0.01426 0.000001000.00000 169 D92 0.00781 -0.00259 0.000001000.00000 RFO step: Lambda0=1.347926034D-02 Lambda=-5.51189528D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.03974779 RMS(Int)= 0.00076885 Iteration 2 RMS(Cart)= 0.00080959 RMS(Int)= 0.00035297 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00035297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63921 -0.01773 0.00000 0.00299 0.00377 2.64298 R2 4.69920 0.00009 0.00000 -0.18038 -0.18007 4.51913 R3 2.07636 -0.00496 0.00000 -0.00451 -0.00451 2.07184 R4 2.71515 0.04361 0.00000 0.03616 0.03641 2.75155 R5 4.88391 0.00219 0.00000 -0.18945 -0.18937 4.69454 R6 2.08570 -0.00665 0.00000 -0.00932 -0.00932 2.07639 R7 2.77367 0.01149 0.00000 0.01068 0.01101 2.78468 R8 2.82100 -0.00122 0.00000 0.00320 0.00316 2.82416 R9 2.88177 0.00282 0.00000 0.00017 -0.00028 2.88149 R10 2.12110 0.00015 0.00000 -0.00170 -0.00170 2.11940 R11 2.12252 0.00145 0.00000 0.00061 0.00083 2.12334 R12 2.08706 -0.00048 0.00000 0.00008 0.00008 2.08715 R13 2.62257 -0.01308 0.00000 0.01585 0.01584 2.63841 R14 2.83222 -0.00305 0.00000 -0.00174 -0.00164 2.83058 R15 2.08765 -0.00051 0.00000 0.00091 0.00091 2.08856 R16 2.61843 -0.01284 0.00000 0.01949 0.01953 2.63797 R17 2.11840 -0.00002 0.00000 -0.00114 -0.00114 2.11726 R18 2.12043 0.00097 0.00000 0.00033 0.00033 2.12075 R19 9.84439 -0.00005 0.00000 0.01648 0.01609 9.86048 R20 2.07278 0.00158 0.00000 0.00155 0.00155 2.07433 R21 2.66231 0.01968 0.00000 0.00021 0.00025 2.66256 R22 2.07313 0.00160 0.00000 0.00163 0.00163 2.07476 R23 2.32970 -0.01580 0.00000 -0.00921 -0.00921 2.32048 R24 2.70211 -0.01165 0.00000 -0.01531 -0.01554 2.68656 R25 2.31181 -0.00534 0.00000 -0.00279 -0.00251 2.30930 R26 2.73221 -0.00378 0.00000 -0.00924 -0.00963 2.72258 A1 1.68384 0.00581 0.00000 0.03493 0.03517 1.71901 A2 2.02121 0.00450 0.00000 0.01839 0.01887 2.04008 A3 1.83414 0.00559 0.00000 0.01381 0.01296 1.84709 A4 1.95593 -0.00834 0.00000 -0.04399 -0.04446 1.91147 A5 1.42838 0.00070 0.00000 0.04114 0.04086 1.46924 A6 2.33894 -0.00806 0.00000 -0.04142 -0.04143 2.29751 A7 1.95777 -0.00070 0.00000 -0.01038 -0.00996 1.94781 A8 2.10484 0.00812 0.00000 0.01479 0.01444 2.11927 A9 1.94727 -0.00791 0.00000 -0.02386 -0.02390 1.92337 A10 1.80353 -0.00679 0.00000 -0.02096 -0.02099 1.78255 A11 1.27818 0.00324 0.00000 0.05797 0.05823 1.33641 A12 2.15912 0.00095 0.00000 -0.00093 -0.00095 2.15817 A13 1.96022 0.00206 0.00000 0.00527 0.00494 1.96516 A14 1.94181 -0.00064 0.00000 -0.00474 -0.00464 1.93718 A15 1.87681 -0.00244 0.00000 -0.00635 -0.00620 1.87061 A16 1.93317 0.00035 0.00000 -0.00203 -0.00202 1.93116 A17 1.92757 -0.00217 0.00000 -0.00590 -0.00573 1.92184 A18 1.81825 0.00272 0.00000 0.01405 0.01399 1.83224 A19 1.70911 -0.01081 0.00000 -0.01976 -0.01962 1.68948 A20 1.86888 -0.00261 0.00000 -0.01719 -0.01687 1.85202 A21 1.78165 -0.00331 0.00000 -0.00955 -0.00967 1.77198 A22 2.01578 0.00309 0.00000 0.00853 0.00789 2.02368 A23 2.00485 0.00820 0.00000 0.01686 0.01660 2.02145 A24 2.02762 0.00055 0.00000 0.00742 0.00706 2.03467 A25 1.82935 -0.01208 0.00000 -0.03399 -0.03382 1.79554 A26 1.65666 0.00019 0.00000 0.01070 0.01098 1.66764 A27 1.87854 -0.00635 0.00000 -0.02558 -0.02563 1.85291 A28 2.00704 0.00165 0.00000 0.00690 0.00636 2.01339 A29 2.00562 0.01027 0.00000 0.01956 0.01891 2.02452 A30 2.03216 0.00056 0.00000 0.00805 0.00784 2.04000 A31 1.95788 0.00027 0.00000 0.00405 0.00422 1.96211 A32 1.92740 0.00045 0.00000 -0.00155 -0.00170 1.92570 A33 1.91481 -0.00093 0.00000 -0.00269 -0.00265 1.91216 A34 1.91949 0.00163 0.00000 0.00231 0.00222 1.92170 A35 1.86371 -0.00131 0.00000 -0.00226 -0.00227 1.86145 A36 1.87781 -0.00020 0.00000 -0.00006 -0.00003 1.87777 A37 0.74324 -0.00430 0.00000 -0.00105 -0.00157 0.74168 A38 2.09044 0.00543 0.00000 0.00671 0.00677 2.09722 A39 2.03543 -0.00068 0.00000 0.00173 0.00155 2.03698 A40 2.15650 -0.00483 0.00000 -0.00876 -0.00868 2.14782 A41 2.04020 0.00039 0.00000 0.00211 0.00189 2.04209 A42 2.08873 0.00466 0.00000 0.00626 0.00637 2.09510 A43 2.15363 -0.00513 0.00000 -0.00862 -0.00853 2.14510 A44 2.34524 0.00706 0.00000 0.01400 0.01273 2.35796 A45 1.88953 -0.00693 0.00000 0.00506 0.00407 1.89361 A46 1.95881 0.00640 0.00000 0.01534 0.01413 1.97293 A47 2.41402 -0.00355 0.00000 -0.00238 -0.00341 2.41062 A48 1.79131 0.01259 0.00000 0.03468 0.03369 1.82499 A49 1.94602 -0.00245 0.00000 0.00720 0.00624 1.95226 A50 0.97533 0.00106 0.00000 -0.01264 -0.01241 0.96292 A51 1.86593 0.00288 0.00000 0.00656 0.00597 1.87191 D1 -0.05941 -0.00186 0.00000 0.00130 0.00119 -0.05822 D2 2.07038 -0.00540 0.00000 -0.02620 -0.02630 2.04408 D3 -1.45548 -0.00256 0.00000 -0.05252 -0.05278 -1.50825 D4 -2.12503 0.00265 0.00000 0.02458 0.02422 -2.10081 D5 0.00476 -0.00088 0.00000 -0.00292 -0.00327 0.00149 D6 2.76209 0.00195 0.00000 -0.02924 -0.02974 2.73234 D7 1.39377 0.00082 0.00000 0.05420 0.05455 1.44832 D8 -2.75962 -0.00271 0.00000 0.02670 0.02706 -2.73256 D9 -0.00229 0.00012 0.00000 0.00037 0.00058 -0.00171 D10 -1.06640 0.00022 0.00000 0.00031 0.00012 -1.06628 D11 -3.11682 0.00124 0.00000 -0.00271 -0.00232 -3.11914 D12 1.07635 0.00233 0.00000 -0.00871 -0.00804 1.06831 D13 1.04982 0.00536 0.00000 0.02365 0.02284 1.07267 D14 -1.00060 0.00637 0.00000 0.02063 0.02040 -0.98020 D15 -3.09061 0.00747 0.00000 0.01463 0.01468 -3.07593 D16 -2.88820 -0.00481 0.00000 -0.01284 -0.01400 -2.90220 D17 1.34456 -0.00380 0.00000 -0.01586 -0.01644 1.32812 D18 -0.74545 -0.00270 0.00000 -0.02186 -0.02216 -0.76761 D19 2.90118 0.00900 0.00000 0.04572 0.04543 2.94661 D20 0.25410 -0.00857 0.00000 -0.04700 -0.04733 0.20677 D21 -1.73176 0.01455 0.00000 0.09111 0.09170 -1.64006 D22 1.90434 -0.00302 0.00000 -0.00161 -0.00106 1.90329 D23 0.23878 0.00143 0.00000 0.05915 0.05893 0.29771 D24 -2.40830 -0.01615 0.00000 -0.03357 -0.03383 -2.44213 D25 1.15287 0.00457 0.00000 -0.00033 -0.00022 1.15265 D26 -3.03890 0.00240 0.00000 -0.00532 -0.00516 -3.04406 D27 -0.90045 0.00020 0.00000 -0.00938 -0.00924 -0.90969 D28 -1.14072 -0.00019 0.00000 0.00362 0.00349 -1.13724 D29 0.95069 -0.00236 0.00000 -0.00137 -0.00146 0.94924 D30 3.08914 -0.00456 0.00000 -0.00543 -0.00554 3.08361 D31 3.01983 -0.00289 0.00000 -0.00514 -0.00498 3.01485 D32 -1.17194 -0.00506 0.00000 -0.01013 -0.00992 -1.18186 D33 0.96651 -0.00727 0.00000 -0.01419 -0.01400 0.95251 D34 -2.76676 -0.00785 0.00000 -0.04796 -0.04809 -2.81484 D35 -0.24074 0.00752 0.00000 0.04364 0.04367 -0.19708 D36 1.63599 -0.00962 0.00000 -0.05963 -0.05936 1.57662 D37 -2.12119 0.00576 0.00000 0.03198 0.03239 -2.08880 D38 -0.02351 -0.00314 0.00000 -0.07142 -0.07146 -0.09497 D39 2.50250 0.01223 0.00000 0.02018 0.02030 2.52280 D40 -1.11314 -0.00378 0.00000 -0.00872 -0.00829 -1.12144 D41 -3.08990 0.00441 0.00000 0.01968 0.01989 -3.07001 D42 0.75965 -0.01089 0.00000 -0.02516 -0.02518 0.73447 D43 1.06516 -0.00225 0.00000 -0.01106 -0.01080 1.05436 D44 -0.91160 0.00594 0.00000 0.01734 0.01739 -0.89421 D45 2.93795 -0.00936 0.00000 -0.02749 -0.02769 2.91027 D46 3.04587 -0.00071 0.00000 -0.00035 -0.00002 3.04585 D47 1.06912 0.00748 0.00000 0.02805 0.02816 1.09727 D48 -1.36452 -0.00782 0.00000 -0.01679 -0.01691 -1.38143 D49 -0.00449 -0.00069 0.00000 -0.00320 -0.00315 -0.00764 D50 2.14342 0.00193 0.00000 0.00154 0.00148 2.14490 D51 -2.07283 0.00139 0.00000 -0.00114 -0.00122 -2.07405 D52 -2.18753 -0.00166 0.00000 0.00065 0.00080 -2.18673 D53 -0.03963 0.00096 0.00000 0.00538 0.00543 -0.03420 D54 2.02731 0.00042 0.00000 0.00270 0.00273 2.03004 D55 2.09046 -0.00391 0.00000 -0.01181 -0.01169 2.07878 D56 -2.04482 -0.00128 0.00000 -0.00708 -0.00705 -2.05187 D57 0.02212 -0.00182 0.00000 -0.00975 -0.00975 0.01237 D58 -0.19347 -0.00056 0.00000 0.00218 0.00216 -0.19131 D59 -2.33787 -0.00019 0.00000 0.00343 0.00356 -2.33431 D60 1.86887 -0.00106 0.00000 0.00080 0.00089 1.86976 D61 1.03692 0.00112 0.00000 0.00798 0.00769 1.04461 D62 -2.06812 0.00340 0.00000 0.01546 0.01524 -2.05288 D63 -0.79133 0.01255 0.00000 0.03011 0.03005 -0.76128 D64 2.38682 0.01484 0.00000 0.03759 0.03760 2.42442 D65 3.06315 -0.00394 0.00000 -0.01554 -0.01570 3.04746 D66 -0.04189 -0.00166 0.00000 -0.00806 -0.00814 -0.05003 D67 1.30131 0.00103 0.00000 -0.01282 -0.01312 1.28819 D68 -0.85104 -0.00093 0.00000 -0.01536 -0.01554 -0.86658 D69 -2.88359 -0.00081 0.00000 -0.01523 -0.01538 -2.89896 D70 3.09513 -0.00463 0.00000 -0.01603 -0.01626 3.07887 D71 0.94277 -0.00658 0.00000 -0.01857 -0.01867 0.92410 D72 -1.08977 -0.00646 0.00000 -0.01844 -0.01852 -1.10829 D73 -0.75687 0.01127 0.00000 0.03061 0.03065 -0.72622 D74 -2.90922 0.00932 0.00000 0.02808 0.02824 -2.88098 D75 1.34142 0.00944 0.00000 0.02821 0.02840 1.36982 D76 1.86508 -0.00123 0.00000 0.00818 0.00818 1.87327 D77 -1.23459 0.00099 0.00000 0.01662 0.01677 -1.21782 D78 -2.38787 -0.01458 0.00000 -0.04009 -0.04029 -2.42816 D79 0.79565 -0.01236 0.00000 -0.03164 -0.03171 0.76394 D80 0.03280 0.00209 0.00000 0.00687 0.00684 0.03964 D81 -3.06687 0.00431 0.00000 0.01531 0.01542 -3.05145 D82 0.46302 0.00100 0.00000 0.01004 0.00979 0.47281 D83 -0.00489 0.00069 0.00000 0.00126 0.00110 -0.00378 D84 3.09867 -0.00146 0.00000 -0.00617 -0.00633 3.09233 D85 -3.10281 0.00272 0.00000 0.00964 0.00954 -3.09327 D86 0.00074 0.00058 0.00000 0.00221 0.00210 0.00284 D87 -0.41380 0.01550 0.00000 0.07959 0.07917 -0.33463 D88 3.10303 0.00097 0.00000 0.00893 0.00856 3.11159 D89 -1.33421 0.01314 0.00000 0.09565 0.09517 -1.23904 D90 2.45788 -0.00628 0.00000 -0.00667 -0.00659 2.45130 D91 0.38776 -0.00920 0.00000 -0.06684 -0.06778 0.31998 D92 3.10389 -0.00072 0.00000 -0.01064 -0.01036 3.09353 Item Value Threshold Converged? Maximum Force 0.043610 0.000450 NO RMS Force 0.007132 0.000300 NO Maximum Displacement 0.213969 0.001800 NO RMS Displacement 0.039524 0.001200 NO Predicted change in Energy=-1.754491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670465 0.874372 -1.279262 2 6 0 0.592033 -0.521874 -1.300155 3 6 0 -2.355626 -0.787286 -0.575558 4 6 0 -1.208412 -1.359179 0.192760 5 6 0 -1.187381 1.310904 0.161828 6 6 0 -2.342607 0.737284 -0.599784 7 1 0 -2.385980 -1.199129 -1.618301 8 1 0 -3.298346 -1.157962 -0.089336 9 1 0 -2.330363 1.109794 -1.656382 10 1 0 -3.274932 1.128746 -0.112974 11 1 0 -1.095436 2.411650 0.124271 12 1 0 -1.123979 -2.460403 0.187019 13 6 0 -0.889318 0.693724 1.377940 14 1 0 -0.616405 1.299620 2.251627 15 6 0 -0.898392 -0.715141 1.392111 16 1 0 -0.635152 -1.304386 2.280320 17 1 0 0.523669 1.393569 -2.233682 18 1 0 0.393867 -1.070667 -2.231212 19 6 0 1.467791 1.209932 -0.108033 20 6 0 1.330618 -1.090154 -0.158659 21 8 0 2.001204 2.230740 0.317732 22 8 0 1.815354 -2.163333 0.167956 23 8 0 2.072764 0.020245 0.381649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398603 0.000000 3 C 3.523284 3.046995 0.000000 4 C 3.268910 2.484245 1.494481 0.000000 5 C 2.391420 2.943261 2.512157 2.670345 0.000000 6 C 3.091777 3.269267 1.524818 2.511908 1.497878 7 H 3.708936 3.070578 1.121539 2.166154 3.302387 8 H 4.614950 4.123802 1.123626 2.118464 3.257999 9 H 3.033580 3.365953 2.183514 3.282366 2.157021 10 H 4.122024 4.368908 2.174922 3.248653 2.113424 11 H 2.729750 3.671798 3.508707 3.773142 1.105217 12 H 4.060878 2.985678 2.213097 1.104471 3.771924 13 C 3.086467 3.293064 2.856502 2.391837 1.395952 14 H 3.782069 4.170530 3.920848 3.414473 2.166427 15 C 3.481967 3.083345 2.449583 1.396188 2.387880 16 H 4.372899 3.864985 3.373939 2.165534 3.410676 17 H 1.096373 2.131917 3.974399 4.057752 2.944995 18 H 2.183093 1.098777 3.221988 2.919961 3.728118 19 C 1.456059 2.277556 4.338891 3.721945 2.670760 20 C 2.356038 1.473588 3.722087 2.577314 3.494011 21 O 2.482135 3.490015 5.374795 4.817134 3.322271 22 O 3.554274 2.519177 4.454592 3.128968 4.592035 23 O 2.335509 2.305412 4.602064 3.564352 3.513214 6 7 8 9 10 6 C 0.000000 7 H 2.188368 0.000000 8 H 2.183107 1.780967 0.000000 9 H 1.120407 2.309907 2.921532 0.000000 10 H 1.122255 2.911228 2.286950 1.809607 0.000000 11 H 2.209794 4.211862 4.200068 2.527963 2.540143 12 H 3.511313 2.538236 2.549627 4.195211 4.195066 13 C 2.454657 3.847122 3.374175 3.384795 2.846615 14 H 3.380318 4.934723 4.325810 4.271560 3.562064 15 C 2.857087 3.392602 2.854918 3.830698 3.363502 16 H 3.921584 4.275012 3.567816 4.919312 4.314675 17 H 3.363907 3.945483 5.071128 2.925629 4.358544 18 H 3.663131 2.849510 4.269390 3.536420 4.773304 19 C 3.870962 4.789158 5.321968 4.102851 4.743420 20 C 4.126343 3.994438 4.629980 4.526117 5.112406 21 O 4.684116 5.895728 6.303511 4.890411 5.407172 22 O 5.127538 4.666006 5.217940 5.588250 6.068584 23 O 4.579614 5.036574 5.518952 4.972748 5.483728 11 12 13 14 15 11 H 0.000000 12 H 4.872540 0.000000 13 C 2.136689 3.379626 0.000000 14 H 2.447800 4.319492 1.097690 0.000000 15 C 3.379803 2.132856 1.408966 2.208517 0.000000 16 H 4.320802 2.440745 2.207110 2.604232 1.097916 17 H 3.036105 4.840211 3.940829 4.628887 4.428916 18 H 4.460141 3.175383 4.217300 5.170567 3.863263 19 C 2.840462 4.502853 2.833823 3.149589 3.399289 20 C 4.269475 2.832335 3.235966 3.912979 2.741169 21 O 3.107948 5.638322 3.441160 3.385087 4.270851 22 O 5.422645 2.954368 4.116077 4.716692 3.310624 23 O 3.977758 4.051007 3.196889 3.516426 3.223289 16 17 18 19 20 16 H 0.000000 17 H 5.384983 0.000000 18 H 4.633295 2.467654 0.000000 19 C 4.055662 2.333125 3.295806 0.000000 20 C 3.139867 3.335531 2.274502 2.304729 0.000000 21 O 4.826929 3.064911 4.469893 1.227947 3.421253 22 O 3.347365 4.481950 2.995088 3.402336 1.222031 23 O 3.562640 3.335517 3.291782 1.421667 1.440729 21 22 23 21 O 0.000000 22 O 4.400552 0.000000 23 O 2.212577 2.209058 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682771 -0.789986 -1.266712 2 6 0 -0.451685 0.588880 -1.304392 3 6 0 2.489470 0.543131 -0.509604 4 6 0 1.393920 1.248931 0.221895 5 6 0 1.081821 -1.403110 0.226333 6 6 0 2.310417 -0.971132 -0.513657 7 1 0 2.589171 0.932369 -1.556697 8 1 0 3.455376 0.816651 -0.004877 9 1 0 2.282358 -1.357055 -1.565127 10 1 0 3.182652 -1.453970 0.001640 11 1 0 0.870988 -2.487742 0.201277 12 1 0 1.430551 2.352561 0.199234 13 6 0 0.824521 -0.737622 1.426169 14 1 0 0.466539 -1.296023 2.300789 15 6 0 0.987239 0.661909 1.421627 16 1 0 0.769197 1.290556 2.294942 17 1 0 -0.571228 -1.337389 -2.210079 18 1 0 -0.172876 1.097746 -2.237469 19 6 0 -1.539314 -1.017758 -0.111479 20 6 0 -1.150337 1.252568 -0.189553 21 8 0 -2.190996 -1.967370 0.314432 22 8 0 -1.522376 2.377298 0.110328 23 8 0 -2.021930 0.238500 0.346816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193181 0.8565428 0.6709497 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.8405672420 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.366101394684E-02 A.U. after 15 cycles Convg = 0.3216D-08 -V/T = 0.9999 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 -0.016202307 -0.054528722 -0.014009997 2 6 -0.007531263 0.013744413 -0.015378503 3 6 0.014640249 0.002342695 -0.014221880 4 6 -0.031550116 -0.002868296 0.042799726 5 6 -0.032463027 0.011038429 0.041764146 6 6 0.018724756 -0.005327252 -0.010895842 7 1 0.002466741 0.001351955 -0.001002920 8 1 -0.000295032 0.000397969 0.002668237 9 1 -0.000603032 -0.000445696 -0.000493397 10 1 -0.000971188 0.001069102 0.000033159 11 1 0.006235398 -0.002143634 -0.007918223 12 1 0.007367777 0.001851338 -0.009599362 13 6 -0.001484250 0.019466220 -0.024505126 14 1 0.008473758 -0.003029870 0.000103611 15 6 -0.001465065 -0.020122517 -0.023547771 16 1 0.008837950 0.002826566 0.000009015 17 1 -0.006195753 0.015492091 0.013611018 18 1 -0.009120023 -0.005787181 0.010541031 19 6 0.054999261 0.017015287 0.005030148 20 6 0.049541030 0.015159058 -0.014136100 21 8 -0.015127392 -0.002897057 0.002102331 22 8 -0.016622875 -0.003898261 0.003536667 23 8 -0.031655596 -0.000706636 0.013510032 ------------------------------------------------------------------- Cartesian Forces: Max 0.054999261 RMS 0.017701586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024479482 RMS 0.005693384 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04266 0.00515 0.00924 0.01191 0.01623 Eigenvalues --- 0.01657 0.01783 0.01898 0.01979 0.02989 Eigenvalues --- 0.03140 0.03371 0.03503 0.03654 0.03898 Eigenvalues --- 0.04167 0.04288 0.04926 0.05252 0.05458 Eigenvalues --- 0.05651 0.06124 0.06518 0.06946 0.07057 Eigenvalues --- 0.08215 0.08492 0.08661 0.09454 0.10033 Eigenvalues --- 0.10474 0.12145 0.13032 0.13469 0.14954 Eigenvalues --- 0.15974 0.16027 0.18181 0.21032 0.23869 Eigenvalues --- 0.24558 0.26164 0.27966 0.29521 0.30249 Eigenvalues --- 0.31343 0.31449 0.31641 0.31642 0.31645 Eigenvalues --- 0.31759 0.31761 0.33036 0.34400 0.34417 Eigenvalues --- 0.35565 0.41112 0.44206 0.46636 0.51010 Eigenvalues --- 0.67796 0.90263 0.960091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D24 1 0.50564 0.45990 0.18065 -0.17603 -0.15480 D39 D63 D38 D79 D7 1 0.14517 0.13557 0.12952 -0.12644 -0.12509 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04566 -0.11009 0.02763 -0.04266 2 R2 -0.46148 0.45990 0.00062 0.00515 3 R3 0.01153 -0.01268 -0.00926 0.00924 4 R4 0.00785 -0.02918 0.02551 0.01191 5 R5 -0.47455 0.50564 0.00479 0.01623 6 R6 0.01053 -0.01918 -0.01002 0.01657 7 R7 0.00143 -0.02345 -0.00617 0.01783 8 R8 0.01731 0.01855 0.00366 0.01898 9 R9 0.01871 -0.00150 -0.03725 0.01979 10 R10 -0.00119 0.00196 0.00141 0.02989 11 R11 -0.00079 0.00609 0.00123 0.03140 12 R12 0.00633 0.00473 -0.00040 0.03371 13 R13 0.04463 -0.02541 0.00358 0.03503 14 R14 0.02058 0.00835 -0.00092 0.03654 15 R15 0.00602 0.00347 0.01230 0.03898 16 R16 0.04275 -0.01793 0.00077 0.04167 17 R17 -0.00071 0.00037 0.00387 0.04288 18 R18 -0.00151 0.00348 -0.00148 0.04926 19 R19 0.19233 -0.09823 0.00168 0.05252 20 R20 -0.00195 0.00695 0.00449 0.05458 21 R21 -0.04617 0.07291 0.00778 0.05651 22 R22 -0.00205 0.00661 0.00131 0.06124 23 R23 -0.00330 -0.02852 -0.00268 0.06518 24 R24 -0.00165 -0.04259 0.00022 0.06946 25 R25 -0.00534 -0.00656 0.00247 0.07057 26 R26 0.00868 -0.03797 -0.00048 0.08215 27 A1 0.07611 -0.03231 -0.00105 0.08492 28 A2 -0.03242 0.05253 0.00410 0.08661 29 A3 0.03690 0.02009 0.00383 0.09454 30 A4 -0.02697 0.00260 -0.00471 0.10033 31 A5 0.11839 -0.10461 0.00067 0.10474 32 A6 -0.07413 -0.01229 0.01454 0.12145 33 A7 -0.04022 0.02196 -0.00381 0.13032 34 A8 -0.04288 0.04321 0.00383 0.13469 35 A9 -0.04233 0.01028 -0.00310 0.14954 36 A10 0.03935 -0.03913 0.00042 0.15974 37 A11 0.16287 -0.11024 -0.00291 0.16027 38 A12 0.02382 -0.00457 0.00223 0.18181 39 A13 -0.01667 0.01833 -0.00109 0.21032 40 A14 -0.03172 0.01504 0.00059 0.23869 41 A15 -0.00225 -0.01958 -0.00089 0.24558 42 A16 0.00610 -0.00465 0.00207 0.26164 43 A17 -0.00971 -0.01097 -0.00465 0.27966 44 A18 0.05922 -0.00035 0.00046 0.29521 45 A19 0.04224 -0.08488 0.00332 0.30249 46 A20 0.00747 -0.02859 -0.00918 0.31343 47 A21 0.04768 -0.06460 -0.00012 0.31449 48 A22 -0.00866 0.01150 -0.00035 0.31641 49 A23 -0.03399 0.07349 -0.00015 0.31642 50 A24 -0.02119 0.03230 0.00071 0.31645 51 A25 0.00711 -0.06327 0.00067 0.31759 52 A26 0.06638 -0.07224 0.00025 0.31761 53 A27 0.02102 -0.05002 -0.02369 0.33036 54 A28 -0.00189 0.01116 0.00004 0.34400 55 A29 -0.03560 0.07137 -0.00197 0.34417 56 A30 -0.02279 0.03695 0.00158 0.35565 57 A31 -0.01119 0.01646 0.00631 0.41112 58 A32 0.00413 -0.00470 -0.01482 0.44206 59 A33 -0.00014 -0.00952 -0.01028 0.46636 60 A34 -0.00334 0.01054 0.00849 0.51010 61 A35 0.01059 -0.00968 0.02561 0.67796 62 A36 0.00062 -0.00427 -0.00173 0.90263 63 A37 0.02185 -0.04310 -0.00472 0.96009 64 A38 -0.00432 0.03389 0.000001000.00000 65 A39 -0.00744 0.01105 0.000001000.00000 66 A40 0.01218 -0.04719 0.000001000.00000 67 A41 -0.00651 0.00860 0.000001000.00000 68 A42 -0.00500 0.03268 0.000001000.00000 69 A43 0.01186 -0.04306 0.000001000.00000 70 A44 0.01180 -0.00403 0.000001000.00000 71 A45 -0.01521 -0.02182 0.000001000.00000 72 A46 0.03125 0.03322 0.000001000.00000 73 A47 -0.00207 -0.00878 0.000001000.00000 74 A48 0.03016 -0.01705 0.000001000.00000 75 A49 0.01160 0.02884 0.000001000.00000 76 A50 -0.04771 0.05702 0.000001000.00000 77 A51 0.01818 0.01165 0.000001000.00000 78 D1 0.01278 -0.00925 0.000001000.00000 79 D2 -0.00394 -0.00914 0.000001000.00000 80 D3 -0.14214 0.10381 0.000001000.00000 81 D4 0.00983 -0.01391 0.000001000.00000 82 D5 -0.00689 -0.01380 0.000001000.00000 83 D6 -0.14509 0.09915 0.000001000.00000 84 D7 0.16256 -0.12509 0.000001000.00000 85 D8 0.14584 -0.12498 0.000001000.00000 86 D9 0.00764 -0.01202 0.000001000.00000 87 D10 -0.00871 0.00090 0.000001000.00000 88 D11 -0.02886 0.02599 0.000001000.00000 89 D12 -0.03614 0.02842 0.000001000.00000 90 D13 -0.01713 0.04491 0.000001000.00000 91 D14 -0.03728 0.07000 0.000001000.00000 92 D15 -0.04456 0.07243 0.000001000.00000 93 D16 -0.05619 -0.00826 0.000001000.00000 94 D17 -0.07634 0.01683 0.000001000.00000 95 D18 -0.08362 0.01926 0.000001000.00000 96 D19 0.04468 0.03425 0.000001000.00000 97 D20 -0.05212 0.00361 0.000001000.00000 98 D21 0.15380 -0.02930 0.000001000.00000 99 D22 0.05700 -0.05994 0.000001000.00000 100 D23 0.20805 -0.12416 0.000001000.00000 101 D24 0.11125 -0.15480 0.000001000.00000 102 D25 -0.01599 0.02798 0.000001000.00000 103 D26 -0.00624 -0.00208 0.000001000.00000 104 D27 -0.00444 -0.00829 0.000001000.00000 105 D28 0.03483 -0.01186 0.000001000.00000 106 D29 0.04458 -0.04193 0.000001000.00000 107 D30 0.04638 -0.04814 0.000001000.00000 108 D31 -0.00094 -0.00143 0.000001000.00000 109 D32 0.00881 -0.03149 0.000001000.00000 110 D33 0.01061 -0.03770 0.000001000.00000 111 D34 -0.07286 -0.00005 0.000001000.00000 112 D35 0.03621 0.01560 0.000001000.00000 113 D36 -0.08538 0.01170 0.000001000.00000 114 D37 0.02368 0.02735 0.000001000.00000 115 D38 -0.23408 0.12952 0.000001000.00000 116 D39 -0.12502 0.14517 0.000001000.00000 117 D40 0.00140 -0.02430 0.000001000.00000 118 D41 -0.02858 0.05356 0.000001000.00000 119 D42 0.06960 -0.12430 0.000001000.00000 120 D43 -0.02758 -0.00501 0.000001000.00000 121 D44 -0.05757 0.07285 0.000001000.00000 122 D45 0.04062 -0.10502 0.000001000.00000 123 D46 0.02524 -0.00869 0.000001000.00000 124 D47 -0.00474 0.06916 0.000001000.00000 125 D48 0.09344 -0.10870 0.000001000.00000 126 D49 -0.00117 0.00488 0.000001000.00000 127 D50 -0.01046 0.02684 0.000001000.00000 128 D51 -0.00730 0.01295 0.000001000.00000 129 D52 0.04839 -0.02508 0.000001000.00000 130 D53 0.03910 -0.00312 0.000001000.00000 131 D54 0.04226 -0.01701 0.000001000.00000 132 D55 -0.02163 -0.01541 0.000001000.00000 133 D56 -0.03092 0.00655 0.000001000.00000 134 D57 -0.02776 -0.00734 0.000001000.00000 135 D58 0.02466 -0.02564 0.000001000.00000 136 D59 0.05235 -0.02902 0.000001000.00000 137 D60 0.01645 -0.01773 0.000001000.00000 138 D61 -0.01349 0.02594 0.000001000.00000 139 D62 -0.02228 0.07101 0.000001000.00000 140 D63 -0.07738 0.13557 0.000001000.00000 141 D64 -0.08616 0.18065 0.000001000.00000 142 D65 0.01664 -0.03553 0.000001000.00000 143 D66 0.00785 0.00954 0.000001000.00000 144 D67 -0.05412 0.05016 0.000001000.00000 145 D68 -0.04904 0.03678 0.000001000.00000 146 D69 -0.05396 0.04178 0.000001000.00000 147 D70 0.02590 -0.06363 0.000001000.00000 148 D71 0.03098 -0.07702 0.000001000.00000 149 D72 0.02607 -0.07201 0.000001000.00000 150 D73 -0.06698 0.11730 0.000001000.00000 151 D74 -0.06190 0.10391 0.000001000.00000 152 D75 -0.06681 0.10892 0.000001000.00000 153 D76 0.07834 -0.10290 0.000001000.00000 154 D77 0.06887 -0.05331 0.000001000.00000 155 D78 0.08211 -0.17603 0.000001000.00000 156 D79 0.07264 -0.12644 0.000001000.00000 157 D80 -0.00424 -0.00196 0.000001000.00000 158 D81 -0.01372 0.04763 0.000001000.00000 159 D82 0.06258 -0.04435 0.000001000.00000 160 D83 0.00105 -0.00340 0.000001000.00000 161 D84 0.00963 -0.04775 0.000001000.00000 162 D85 -0.00818 0.04514 0.000001000.00000 163 D86 0.00040 0.00079 0.000001000.00000 164 D87 0.07757 0.00588 0.000001000.00000 165 D88 0.00639 -0.01109 0.000001000.00000 166 D89 0.17289 -0.08129 0.000001000.00000 167 D90 0.05551 -0.08807 0.000001000.00000 168 D91 -0.05988 -0.01151 0.000001000.00000 169 D92 0.01024 -0.00930 0.000001000.00000 RFO step: Lambda0=1.357741469D-02 Lambda=-4.56495435D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.03749578 RMS(Int)= 0.00076090 Iteration 2 RMS(Cart)= 0.00076668 RMS(Int)= 0.00030988 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00030988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64298 -0.01524 0.00000 0.00193 0.00275 2.64573 R2 4.51913 -0.00036 0.00000 -0.17610 -0.17596 4.34317 R3 2.07184 -0.00368 0.00000 -0.00362 -0.00362 2.06823 R4 2.75155 0.02448 0.00000 0.02293 0.02320 2.77475 R5 4.69454 0.00032 0.00000 -0.19485 -0.19448 4.50006 R6 2.07639 -0.00440 0.00000 -0.00525 -0.00525 2.07114 R7 2.78468 0.00636 0.00000 0.00644 0.00697 2.79165 R8 2.82416 -0.00451 0.00000 -0.01178 -0.01160 2.81256 R9 2.88149 0.00062 0.00000 -0.00173 -0.00222 2.87927 R10 2.11940 0.00037 0.00000 -0.00055 -0.00055 2.11885 R11 2.12334 0.00136 0.00000 0.00139 0.00175 2.12509 R12 2.08715 -0.00123 0.00000 -0.00347 -0.00347 2.08368 R13 2.63841 -0.02005 0.00000 -0.02481 -0.02471 2.61371 R14 2.83058 -0.00547 0.00000 -0.01360 -0.01352 2.81706 R15 2.08856 -0.00135 0.00000 -0.00306 -0.00306 2.08550 R16 2.63797 -0.02130 0.00000 -0.02778 -0.02784 2.61012 R17 2.11726 0.00031 0.00000 0.00020 0.00020 2.11747 R18 2.12075 0.00119 0.00000 0.00178 0.00178 2.12254 R19 9.86048 -0.00016 0.00000 0.02500 0.02438 9.88485 R20 2.07433 0.00052 0.00000 -0.00108 -0.00108 2.07325 R21 2.66256 0.01355 0.00000 -0.00691 -0.00686 2.65570 R22 2.07476 0.00061 0.00000 -0.00075 -0.00075 2.07401 R23 2.32048 -0.00825 0.00000 -0.00260 -0.00260 2.31788 R24 2.68656 -0.00907 0.00000 -0.00982 -0.01002 2.67654 R25 2.30930 -0.00193 0.00000 0.00052 0.00094 2.31024 R26 2.72258 -0.00632 0.00000 -0.01183 -0.01226 2.71032 A1 1.71901 0.00469 0.00000 0.03487 0.03515 1.75416 A2 2.04008 0.00533 0.00000 0.02250 0.02312 2.06320 A3 1.84709 0.00419 0.00000 0.00740 0.00647 1.85357 A4 1.91147 -0.00841 0.00000 -0.05555 -0.05604 1.85543 A5 1.46924 0.00116 0.00000 0.04520 0.04504 1.51428 A6 2.29751 -0.00749 0.00000 -0.03650 -0.03645 2.26107 A7 1.94781 -0.00146 0.00000 -0.01489 -0.01469 1.93312 A8 2.11927 0.00724 0.00000 0.01536 0.01478 2.13405 A9 1.92337 -0.00515 0.00000 -0.01405 -0.01389 1.90948 A10 1.78255 -0.00658 0.00000 -0.02970 -0.02966 1.75289 A11 1.33641 0.00383 0.00000 0.06341 0.06381 1.40022 A12 2.15817 -0.00067 0.00000 -0.00762 -0.00742 2.15075 A13 1.96516 0.00104 0.00000 0.00114 0.00078 1.96594 A14 1.93718 -0.00024 0.00000 -0.00411 -0.00402 1.93316 A15 1.87061 -0.00150 0.00000 -0.00266 -0.00241 1.86819 A16 1.93116 0.00055 0.00000 0.00076 0.00079 1.93194 A17 1.92184 -0.00205 0.00000 -0.00637 -0.00633 1.91551 A18 1.83224 0.00215 0.00000 0.01173 0.01171 1.84395 A19 1.68948 -0.00727 0.00000 -0.00830 -0.00817 1.68131 A20 1.85202 -0.00287 0.00000 -0.01570 -0.01550 1.83652 A21 1.77198 -0.00312 0.00000 -0.00123 -0.00146 1.77052 A22 2.02368 0.00182 0.00000 0.00511 0.00482 2.02849 A23 2.02145 0.00539 0.00000 0.00467 0.00466 2.02611 A24 2.03467 0.00155 0.00000 0.00676 0.00668 2.04135 A25 1.79554 -0.00893 0.00000 -0.02693 -0.02685 1.76869 A26 1.66764 0.00005 0.00000 0.01830 0.01852 1.68616 A27 1.85291 -0.00521 0.00000 -0.01609 -0.01638 1.83653 A28 2.01339 0.00090 0.00000 0.00452 0.00424 2.01763 A29 2.02452 0.00706 0.00000 0.00825 0.00808 2.03261 A30 2.04000 0.00115 0.00000 0.00387 0.00395 2.04394 A31 1.96211 -0.00001 0.00000 0.00033 0.00060 1.96270 A32 1.92570 0.00064 0.00000 0.00109 0.00089 1.92659 A33 1.91216 -0.00081 0.00000 -0.00144 -0.00139 1.91077 A34 1.92170 0.00122 0.00000 0.00010 0.00001 1.92172 A35 1.86145 -0.00087 0.00000 -0.00036 -0.00043 1.86102 A36 1.87777 -0.00024 0.00000 0.00020 0.00024 1.87801 A37 0.74168 -0.00349 0.00000 -0.00056 -0.00121 0.74046 A38 2.09722 0.00331 0.00000 0.00007 0.00015 2.09737 A39 2.03698 0.00062 0.00000 0.00436 0.00418 2.04116 A40 2.14782 -0.00403 0.00000 -0.00457 -0.00448 2.14334 A41 2.04209 0.00134 0.00000 0.00545 0.00543 2.04753 A42 2.09510 0.00288 0.00000 0.00014 0.00015 2.09525 A43 2.14510 -0.00430 0.00000 -0.00570 -0.00570 2.13940 A44 2.35796 0.00211 0.00000 -0.00005 -0.00092 2.35704 A45 1.89361 -0.00507 0.00000 0.00111 0.00097 1.89457 A46 1.97293 0.00691 0.00000 0.01915 0.01842 1.99135 A47 2.41062 -0.00326 0.00000 -0.00604 -0.00668 2.40393 A48 1.82499 0.00754 0.00000 0.02046 0.01985 1.84485 A49 1.95226 0.00030 0.00000 0.01280 0.01214 1.96440 A50 0.96292 0.00129 0.00000 -0.01261 -0.01226 0.95066 A51 1.87191 0.00232 0.00000 0.00667 0.00639 1.87830 D1 -0.05822 -0.00084 0.00000 0.00566 0.00563 -0.05259 D2 2.04408 -0.00570 0.00000 -0.03825 -0.03838 2.00570 D3 -1.50825 -0.00285 0.00000 -0.05576 -0.05615 -1.56441 D4 -2.10081 0.00394 0.00000 0.04020 0.04002 -2.06079 D5 0.00149 -0.00091 0.00000 -0.00371 -0.00399 -0.00250 D6 2.73234 0.00194 0.00000 -0.02123 -0.02177 2.71058 D7 1.44832 0.00221 0.00000 0.06356 0.06395 1.51227 D8 -2.73256 -0.00264 0.00000 0.01966 0.01993 -2.71263 D9 -0.00171 0.00021 0.00000 0.00214 0.00216 0.00045 D10 -1.06628 -0.00068 0.00000 -0.00556 -0.00563 -1.07190 D11 -3.11914 0.00041 0.00000 -0.00979 -0.00934 -3.12848 D12 1.06831 0.00061 0.00000 -0.01661 -0.01606 1.05225 D13 1.07267 0.00439 0.00000 0.01556 0.01486 1.08753 D14 -0.98020 0.00548 0.00000 0.01133 0.01115 -0.96905 D15 -3.07593 0.00569 0.00000 0.00450 0.00443 -3.07151 D16 -2.90220 -0.00477 0.00000 -0.01653 -0.01778 -2.91998 D17 1.32812 -0.00368 0.00000 -0.02076 -0.02149 1.30663 D18 -0.76761 -0.00348 0.00000 -0.02759 -0.02821 -0.79582 D19 2.94661 0.00744 0.00000 0.03420 0.03385 2.98047 D20 0.20677 -0.00666 0.00000 -0.03671 -0.03681 0.16996 D21 -1.64006 0.01236 0.00000 0.08236 0.08277 -1.55729 D22 1.90329 -0.00174 0.00000 0.01145 0.01210 1.91539 D23 0.29771 0.00026 0.00000 0.03970 0.03946 0.33717 D24 -2.44213 -0.01384 0.00000 -0.03120 -0.03121 -2.47334 D25 1.15265 0.00319 0.00000 -0.00310 -0.00287 1.14978 D26 -3.04406 0.00139 0.00000 -0.00561 -0.00535 -3.04941 D27 -0.90969 0.00045 0.00000 -0.00525 -0.00502 -0.91471 D28 -1.13724 -0.00022 0.00000 0.00837 0.00810 -1.12914 D29 0.94924 -0.00202 0.00000 0.00586 0.00562 0.95486 D30 3.08361 -0.00296 0.00000 0.00622 0.00595 3.08956 D31 3.01485 -0.00089 0.00000 0.00529 0.00545 3.02030 D32 -1.18186 -0.00269 0.00000 0.00278 0.00297 -1.17889 D33 0.95251 -0.00363 0.00000 0.00314 0.00330 0.95581 D34 -2.81484 -0.00747 0.00000 -0.04590 -0.04555 -2.86040 D35 -0.19708 0.00559 0.00000 0.03090 0.03110 -0.16597 D36 1.57662 -0.00775 0.00000 -0.05129 -0.05105 1.52558 D37 -2.08880 0.00531 0.00000 0.02550 0.02561 -2.06319 D38 -0.09497 -0.00235 0.00000 -0.05746 -0.05729 -0.15226 D39 2.52280 0.01072 0.00000 0.01934 0.01936 2.54216 D40 -1.12144 -0.00331 0.00000 -0.00998 -0.00965 -1.13109 D41 -3.07001 0.00358 0.00000 0.01129 0.01142 -3.05859 D42 0.73447 -0.00936 0.00000 -0.01462 -0.01451 0.71996 D43 1.05436 -0.00198 0.00000 -0.01129 -0.01112 1.04324 D44 -0.89421 0.00491 0.00000 0.00999 0.00995 -0.88426 D45 2.91027 -0.00803 0.00000 -0.01592 -0.01598 2.89428 D46 3.04585 -0.00039 0.00000 -0.00095 -0.00063 3.04522 D47 1.09727 0.00650 0.00000 0.02032 0.02044 1.11771 D48 -1.38143 -0.00644 0.00000 -0.00559 -0.00550 -1.38693 D49 -0.00764 -0.00057 0.00000 -0.00276 -0.00278 -0.01042 D50 2.14490 0.00147 0.00000 -0.00159 -0.00168 2.14322 D51 -2.07405 0.00106 0.00000 -0.00157 -0.00170 -2.07575 D52 -2.18673 -0.00146 0.00000 0.00121 0.00132 -2.18541 D53 -0.03420 0.00058 0.00000 0.00239 0.00243 -0.03177 D54 2.03004 0.00017 0.00000 0.00240 0.00240 2.03244 D55 2.07878 -0.00319 0.00000 -0.00976 -0.00964 2.06914 D56 -2.05187 -0.00115 0.00000 -0.00858 -0.00854 -2.06041 D57 0.01237 -0.00156 0.00000 -0.00857 -0.00856 0.00380 D58 -0.19131 -0.00155 0.00000 -0.00517 -0.00533 -0.19664 D59 -2.33431 -0.00064 0.00000 -0.00102 -0.00098 -2.33529 D60 1.86976 -0.00147 0.00000 -0.00534 -0.00530 1.86446 D61 1.04461 0.00142 0.00000 0.00526 0.00518 1.04979 D62 -2.05288 0.00354 0.00000 0.00823 0.00816 -2.04472 D63 -0.76128 0.00978 0.00000 0.01402 0.01394 -0.74734 D64 2.42442 0.01190 0.00000 0.01698 0.01692 2.44134 D65 3.04746 -0.00336 0.00000 -0.01142 -0.01146 3.03599 D66 -0.05003 -0.00124 0.00000 -0.00845 -0.00849 -0.05852 D67 1.28819 0.00079 0.00000 -0.01502 -0.01532 1.27287 D68 -0.86658 -0.00092 0.00000 -0.01675 -0.01691 -0.88349 D69 -2.89896 -0.00078 0.00000 -0.01684 -0.01696 -2.91592 D70 3.07887 -0.00364 0.00000 -0.00676 -0.00697 3.07190 D71 0.92410 -0.00535 0.00000 -0.00848 -0.00856 0.91554 D72 -1.10829 -0.00521 0.00000 -0.00857 -0.00861 -1.11689 D73 -0.72622 0.00949 0.00000 0.01797 0.01788 -0.70834 D74 -2.88098 0.00777 0.00000 0.01624 0.01629 -2.86469 D75 1.36982 0.00792 0.00000 0.01615 0.01624 1.38606 D76 1.87327 -0.00120 0.00000 0.01975 0.01973 1.89299 D77 -1.21782 0.00091 0.00000 0.02281 0.02283 -1.19499 D78 -2.42816 -0.01190 0.00000 -0.01965 -0.01969 -2.44785 D79 0.76394 -0.00980 0.00000 -0.01659 -0.01658 0.74735 D80 0.03964 0.00138 0.00000 0.00575 0.00568 0.04532 D81 -3.05145 0.00349 0.00000 0.00880 0.00879 -3.04266 D82 0.47281 0.00105 0.00000 0.01371 0.01332 0.48613 D83 -0.00378 0.00050 0.00000 0.00185 0.00174 -0.00204 D84 3.09233 -0.00149 0.00000 -0.00104 -0.00114 3.09119 D85 -3.09327 0.00243 0.00000 0.00485 0.00478 -3.08849 D86 0.00284 0.00045 0.00000 0.00196 0.00190 0.00474 D87 -0.33463 0.01119 0.00000 0.05795 0.05788 -0.27676 D88 3.11159 0.00101 0.00000 0.00806 0.00757 3.11916 D89 -1.23904 0.01100 0.00000 0.09269 0.09226 -1.14678 D90 2.45130 -0.00396 0.00000 0.01130 0.01112 2.46241 D91 0.31998 -0.00787 0.00000 -0.05028 -0.05096 0.26902 D92 3.09353 -0.00059 0.00000 -0.00359 -0.00328 3.09025 Item Value Threshold Converged? Maximum Force 0.024479 0.000450 NO RMS Force 0.005693 0.000300 NO Maximum Displacement 0.218970 0.001800 NO RMS Displacement 0.037373 0.001200 NO Predicted change in Energy=-1.251164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593521 0.847834 -1.225941 2 6 0 0.533331 -0.550686 -1.252081 3 6 0 -2.327750 -0.777111 -0.595872 4 6 0 -1.193617 -1.348114 0.180568 5 6 0 -1.178980 1.317756 0.159565 6 6 0 -2.316675 0.746361 -0.615941 7 1 0 -2.341284 -1.186992 -1.639428 8 1 0 -3.275077 -1.143926 -0.113552 9 1 0 -2.291138 1.122634 -1.671080 10 1 0 -3.257152 1.134057 -0.139738 11 1 0 -1.080989 2.416390 0.123023 12 1 0 -1.097487 -2.446461 0.166390 13 6 0 -0.877652 0.698452 1.356821 14 1 0 -0.597965 1.297472 2.232389 15 6 0 -0.884391 -0.706835 1.366377 16 1 0 -0.613770 -1.293079 2.253860 17 1 0 0.407795 1.391216 -2.157651 18 1 0 0.306085 -1.109650 -2.167031 19 6 0 1.462563 1.199451 -0.095835 20 6 0 1.353101 -1.097889 -0.151676 21 8 0 1.978181 2.234364 0.313511 22 8 0 1.846411 -2.171765 0.161391 23 8 0 2.078376 0.017586 0.383806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400058 0.000000 3 C 3.401654 2.944089 0.000000 4 C 3.161379 2.381329 1.488342 0.000000 5 C 2.298306 2.901005 2.505758 2.665994 0.000000 6 C 2.975169 3.195237 1.523644 2.506494 1.490722 7 H 3.595076 2.969568 1.121247 2.157658 3.295617 8 H 4.491165 4.018974 1.124550 2.112031 3.244702 9 H 2.931709 3.309559 2.183219 3.276851 2.150867 10 H 4.011165 4.294582 2.173571 3.243756 2.107636 11 H 2.661589 3.646982 3.502809 3.766628 1.103600 12 H 3.956067 2.874994 2.209371 1.102637 3.765106 13 C 2.976126 3.218321 2.844834 2.381562 1.381217 14 H 3.685357 4.103297 3.910896 3.400572 2.152809 15 C 3.364718 2.981718 2.436934 1.383114 2.375321 16 H 4.260290 3.762793 3.365252 2.153553 3.394407 17 H 1.094460 2.146345 3.824134 3.941538 2.809402 18 H 2.190893 1.096000 3.084835 2.795925 3.675700 19 C 1.468335 2.294200 4.303871 3.690770 2.656497 20 C 2.348796 1.477276 3.721407 2.580460 3.513353 21 O 2.491919 3.506447 5.332635 4.786661 3.291130 22 O 3.551394 2.519917 4.465661 3.149689 4.618415 23 O 2.342091 2.320824 4.583149 3.551391 3.514412 6 7 8 9 10 6 C 0.000000 7 H 2.187690 0.000000 8 H 2.178099 1.789446 0.000000 9 H 1.120514 2.310388 2.920843 0.000000 10 H 1.123199 2.911212 2.278204 1.810614 0.000000 11 H 2.204991 4.204633 4.188775 2.521323 2.539509 12 H 3.506077 2.528690 2.552815 4.188024 4.192611 13 C 2.442309 3.830748 3.362142 3.368392 2.844550 14 H 3.372042 4.919623 4.316340 4.258459 3.567207 15 C 2.844785 3.374605 2.845456 3.814714 3.359653 16 H 3.910877 4.260663 3.565030 4.904527 4.313673 17 H 3.196161 3.804360 4.916181 2.755563 4.191652 18 H 3.567846 2.700539 4.128277 3.460437 4.673414 19 C 3.841672 4.748373 5.285543 4.071556 4.720373 20 C 4.133286 3.983695 4.628564 4.529877 5.122125 21 O 4.639377 5.846147 6.260347 4.837523 5.368875 22 O 5.143052 4.663638 5.230840 5.597350 6.088144 23 O 4.565860 5.007782 5.500539 4.953417 5.476173 11 12 13 14 15 11 H 0.000000 12 H 4.863072 0.000000 13 C 2.124833 3.369856 0.000000 14 H 2.436126 4.305218 1.097118 0.000000 15 C 3.367360 2.124071 1.405335 2.202103 0.000000 16 H 4.303361 2.433475 2.200115 2.590688 1.097517 17 H 2.910144 4.732315 3.805760 4.504752 4.300039 18 H 4.427334 3.033469 4.133764 5.095727 3.750263 19 C 2.828162 4.462655 2.799610 3.110629 3.358598 20 C 4.283738 2.815172 3.237076 3.902329 2.731992 21 O 3.070495 5.602812 3.406362 3.346100 4.237156 22 O 5.442638 2.956690 4.133729 4.722246 3.324950 23 O 3.975406 4.025531 3.185661 3.495449 3.204406 16 17 18 19 20 16 H 0.000000 17 H 5.264073 0.000000 18 H 4.519298 2.502951 0.000000 19 C 4.005613 2.323874 3.310475 0.000000 20 C 3.113404 3.333644 2.271132 2.300623 0.000000 21 O 4.788112 3.046908 4.486806 1.226569 3.422139 22 O 3.347089 4.488029 2.987013 3.402734 1.222528 23 O 3.530240 3.337170 3.304308 1.416363 1.434241 21 22 23 21 O 0.000000 22 O 4.410723 0.000000 23 O 2.220155 2.212811 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564111 -0.775380 -1.230244 2 6 0 -0.383398 0.612710 -1.256958 3 6 0 2.456662 0.597722 -0.481393 4 6 0 1.344140 1.268040 0.245334 5 6 0 1.102263 -1.386912 0.229701 6 6 0 2.316074 -0.919325 -0.498500 7 1 0 2.548789 0.998857 -1.524369 8 1 0 3.410942 0.885078 0.039557 9 1 0 2.302501 -1.298188 -1.552934 10 1 0 3.199210 -1.383161 0.017740 11 1 0 0.912207 -2.473353 0.191526 12 1 0 1.343051 2.370483 0.224663 13 6 0 0.805325 -0.737159 1.411821 14 1 0 0.439080 -1.304981 2.276177 15 6 0 0.931919 0.662447 1.418507 16 1 0 0.675654 1.274831 2.292495 17 1 0 -0.386839 -1.338065 -2.152091 18 1 0 -0.071139 1.144873 -2.162779 19 6 0 -1.506484 -1.044877 -0.136941 20 6 0 -1.198549 1.234349 -0.193267 21 8 0 -2.125432 -2.029556 0.252652 22 8 0 -1.610770 2.348248 0.096351 23 8 0 -2.038363 0.188050 0.313704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2311642 0.8740034 0.6757334 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7178367766 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.153437490081E-01 A.U. after 15 cycles Convg = 0.4103D-08 -V/T = 0.9997 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 -0.011312079 -0.041477393 -0.005693951 2 6 -0.005181923 0.008454926 -0.006935224 3 6 0.007941747 0.002289815 -0.015428501 4 6 -0.027539816 -0.010733806 0.023332251 5 6 -0.028259741 0.020742127 0.020121605 6 6 0.011275491 -0.004829430 -0.012935305 7 1 0.001475277 0.001222433 -0.001090202 8 1 -0.000531496 0.000096915 0.001410952 9 1 -0.000781527 -0.000465120 -0.000708812 10 1 -0.001186829 0.000812303 -0.000501295 11 1 0.005166511 0.000128787 -0.007419978 12 1 0.006644543 0.000011101 -0.009165827 13 6 0.003039314 0.008618602 -0.003060211 14 1 0.007990214 -0.002475000 0.001476500 15 6 0.003059728 -0.010636857 -0.003808035 16 1 0.008403429 0.002306045 0.001190249 17 1 -0.005689262 0.013288252 0.011874277 18 1 -0.008075396 -0.005485127 0.008946383 19 6 0.042828840 0.013078570 -0.003860090 20 6 0.043344662 0.011723453 -0.016080697 21 8 -0.012267400 -0.003680415 0.002140758 22 8 -0.014794476 -0.002060013 0.003531067 23 8 -0.025549811 -0.000930170 0.012664088 ------------------------------------------------------------------- Cartesian Forces: Max 0.043344662 RMS 0.013374097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014557539 RMS 0.004346996 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04094 0.00372 0.00516 0.00987 0.01533 Eigenvalues --- 0.01650 0.01702 0.01819 0.01897 0.02963 Eigenvalues --- 0.03100 0.03360 0.03472 0.03670 0.03826 Eigenvalues --- 0.04163 0.04249 0.04937 0.05259 0.05416 Eigenvalues --- 0.05694 0.06195 0.06602 0.06969 0.07115 Eigenvalues --- 0.08215 0.08386 0.08571 0.09525 0.10028 Eigenvalues --- 0.10550 0.12109 0.13083 0.13537 0.15049 Eigenvalues --- 0.15971 0.16025 0.18320 0.21333 0.24189 Eigenvalues --- 0.24619 0.26154 0.27957 0.29521 0.30246 Eigenvalues --- 0.31395 0.31452 0.31642 0.31644 0.31645 Eigenvalues --- 0.31759 0.31761 0.34344 0.34400 0.35482 Eigenvalues --- 0.36132 0.41050 0.44187 0.46581 0.50990 Eigenvalues --- 0.67845 0.90131 0.960191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D24 1 0.50387 0.45310 0.17319 -0.16790 -0.14196 D38 D7 D39 D63 D8 1 0.13949 -0.13940 0.13911 0.13009 -0.12947 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05343 -0.11602 0.01859 -0.04094 2 R2 -0.44719 0.45310 -0.04240 0.00372 3 R3 0.01344 -0.01224 -0.00414 0.00516 4 R4 0.00585 -0.03059 0.00348 0.00987 5 R5 -0.46127 0.50387 0.01298 0.01533 6 R6 0.01273 -0.01944 -0.00599 0.01650 7 R7 0.00251 -0.02565 -0.00564 0.01702 8 R8 0.02165 -0.00647 -0.00185 0.01819 9 R9 0.01732 -0.01123 -0.00263 0.01897 10 R10 -0.00114 0.00062 0.00187 0.02963 11 R11 -0.00136 0.00642 0.00048 0.03100 12 R12 0.00775 -0.00059 0.00276 0.03360 13 R13 0.05536 -0.08154 0.00017 0.03472 14 R14 0.02534 -0.01751 -0.00208 0.03670 15 R15 0.00729 -0.00270 0.00733 0.03826 16 R16 0.05418 -0.08143 0.00136 0.04163 17 R17 -0.00079 -0.00091 0.00131 0.04249 18 R18 -0.00206 0.00237 -0.00049 0.04937 19 R19 0.17983 -0.12327 0.00102 0.05259 20 R20 -0.00185 0.00170 0.00317 0.05416 21 R21 -0.04626 0.06447 0.00462 0.05694 22 R22 -0.00203 0.00177 0.00050 0.06195 23 R23 -0.00302 -0.02578 -0.00219 0.06602 24 R24 0.00017 -0.04094 0.00015 0.06969 25 R25 -0.00507 -0.00440 0.00188 0.07115 26 R26 0.00752 -0.03499 -0.00051 0.08215 27 A1 0.07059 -0.04231 0.00283 0.08386 28 A2 -0.03652 0.05027 0.00238 0.08571 29 A3 0.02961 0.02097 0.00201 0.09525 30 A4 -0.01347 0.01780 -0.00213 0.10028 31 A5 0.11839 -0.11668 0.00076 0.10550 32 A6 -0.07096 -0.00817 0.00993 0.12109 33 A7 -0.03411 0.02188 -0.00315 0.13083 34 A8 -0.04888 0.03809 0.00130 0.13537 35 A9 -0.03807 0.01379 -0.00167 0.15049 36 A10 0.04676 -0.02784 -0.00021 0.15971 37 A11 0.16088 -0.12168 0.00257 0.16025 38 A12 0.01736 -0.00097 0.00188 0.18320 39 A13 -0.01698 0.01542 -0.00216 0.21333 40 A14 -0.02903 0.01281 -0.00048 0.24189 41 A15 -0.00077 -0.01715 -0.00061 0.24619 42 A16 0.00471 -0.00206 0.00327 0.26154 43 A17 -0.00658 -0.01121 -0.00057 0.27957 44 A18 0.05316 0.00033 0.00011 0.29521 45 A19 0.04688 -0.07928 0.00034 0.30246 46 A20 0.01399 -0.02431 -0.00275 0.31395 47 A21 0.04822 -0.06465 -0.00035 0.31452 48 A22 -0.01038 0.01270 0.00012 0.31642 49 A23 -0.03596 0.06303 0.00048 0.31644 50 A24 -0.02249 0.03065 0.00072 0.31645 51 A25 0.01509 -0.05357 0.00010 0.31759 52 A26 0.06774 -0.07833 0.00000 0.31761 53 A27 0.02316 -0.04198 0.00117 0.34344 54 A28 -0.00362 0.01246 0.00004 0.34400 55 A29 -0.03857 0.06201 0.00034 0.35482 56 A30 -0.02345 0.03378 0.00472 0.36132 57 A31 -0.01137 0.01536 0.00260 0.41050 58 A32 0.00292 -0.00222 -0.00994 0.44187 59 A33 0.00103 -0.00877 -0.00888 0.46581 60 A34 -0.00349 0.00763 0.00607 0.50990 61 A35 0.01100 -0.01132 0.01420 0.67845 62 A36 0.00067 -0.00183 -0.00355 0.90131 63 A37 0.02122 -0.03990 -0.00546 0.96019 64 A38 -0.00444 0.02364 0.000001000.00000 65 A39 -0.00933 0.01649 0.000001000.00000 66 A40 0.01431 -0.04237 0.000001000.00000 67 A41 -0.00876 0.01334 0.000001000.00000 68 A42 -0.00511 0.02376 0.000001000.00000 69 A43 0.01430 -0.03891 0.000001000.00000 70 A44 0.00904 -0.00310 0.000001000.00000 71 A45 -0.01348 -0.02581 0.000001000.00000 72 A46 0.02530 0.03290 0.000001000.00000 73 A47 -0.00366 -0.00759 0.000001000.00000 74 A48 0.02528 -0.02258 0.000001000.00000 75 A49 0.01027 0.02809 0.000001000.00000 76 A50 -0.04225 0.05332 0.000001000.00000 77 A51 0.01757 0.01276 0.000001000.00000 78 D1 0.01177 -0.00762 0.000001000.00000 79 D2 0.00904 0.00231 0.000001000.00000 80 D3 -0.14337 0.11640 0.000001000.00000 81 D4 -0.00304 -0.02356 0.000001000.00000 82 D5 -0.00578 -0.01363 0.000001000.00000 83 D6 -0.15818 0.10046 0.000001000.00000 84 D7 0.16284 -0.13940 0.000001000.00000 85 D8 0.16010 -0.12947 0.000001000.00000 86 D9 0.00769 -0.01538 0.000001000.00000 87 D10 -0.00625 -0.00334 0.000001000.00000 88 D11 -0.02555 0.01886 0.000001000.00000 89 D12 -0.03310 0.02490 0.000001000.00000 90 D13 -0.01932 0.04042 0.000001000.00000 91 D14 -0.03861 0.06263 0.000001000.00000 92 D15 -0.04617 0.06866 0.000001000.00000 93 D16 -0.05687 -0.00430 0.000001000.00000 94 D17 -0.07616 0.01790 0.000001000.00000 95 D18 -0.08372 0.02394 0.000001000.00000 96 D19 0.03900 0.03426 0.000001000.00000 97 D20 -0.04805 0.01328 0.000001000.00000 98 D21 0.14607 -0.04319 0.000001000.00000 99 D22 0.05903 -0.06418 0.000001000.00000 100 D23 0.21380 -0.12098 0.000001000.00000 101 D24 0.12676 -0.14196 0.000001000.00000 102 D25 -0.01616 0.02527 0.000001000.00000 103 D26 -0.00580 0.00235 0.000001000.00000 104 D27 -0.00342 -0.00258 0.000001000.00000 105 D28 0.03163 -0.01496 0.000001000.00000 106 D29 0.04199 -0.03787 0.000001000.00000 107 D30 0.04437 -0.04280 0.000001000.00000 108 D31 0.00047 -0.00314 0.000001000.00000 109 D32 0.01083 -0.02605 0.000001000.00000 110 D33 0.01321 -0.03098 0.000001000.00000 111 D34 -0.06954 0.01248 0.000001000.00000 112 D35 0.03270 0.01209 0.000001000.00000 113 D36 -0.08615 0.02826 0.000001000.00000 114 D37 0.01610 0.02788 0.000001000.00000 115 D38 -0.24349 0.13949 0.000001000.00000 116 D39 -0.14124 0.13911 0.000001000.00000 117 D40 0.00650 -0.02235 0.000001000.00000 118 D41 -0.03310 0.04685 0.000001000.00000 119 D42 0.07776 -0.12298 0.000001000.00000 120 D43 -0.02230 -0.00369 0.000001000.00000 121 D44 -0.06190 0.06551 0.000001000.00000 122 D45 0.04896 -0.10432 0.000001000.00000 123 D46 0.02544 -0.00632 0.000001000.00000 124 D47 -0.01417 0.06288 0.000001000.00000 125 D48 0.09670 -0.10695 0.000001000.00000 126 D49 -0.00026 0.00521 0.000001000.00000 127 D50 -0.01080 0.02449 0.000001000.00000 128 D51 -0.00759 0.01554 0.000001000.00000 129 D52 0.04701 -0.02159 0.000001000.00000 130 D53 0.03648 -0.00231 0.000001000.00000 131 D54 0.03968 -0.01126 0.000001000.00000 132 D55 -0.01663 -0.01408 0.000001000.00000 133 D56 -0.02716 0.00520 0.000001000.00000 134 D57 -0.02395 -0.00375 0.000001000.00000 135 D58 0.02394 -0.02242 0.000001000.00000 136 D59 0.04899 -0.02388 0.000001000.00000 137 D60 0.01657 -0.01576 0.000001000.00000 138 D61 -0.01622 0.02294 0.000001000.00000 139 D62 -0.02682 0.06604 0.000001000.00000 140 D63 -0.08548 0.13009 0.000001000.00000 141 D64 -0.09608 0.17319 0.000001000.00000 142 D65 0.02176 -0.03447 0.000001000.00000 143 D66 0.01116 0.00863 0.000001000.00000 144 D67 -0.05605 0.05725 0.000001000.00000 145 D68 -0.04914 0.04354 0.000001000.00000 146 D69 -0.05427 0.04808 0.000001000.00000 147 D70 0.02906 -0.05798 0.000001000.00000 148 D71 0.03597 -0.07170 0.000001000.00000 149 D72 0.03084 -0.06715 0.000001000.00000 150 D73 -0.07653 0.11435 0.000001000.00000 151 D74 -0.06963 0.10063 0.000001000.00000 152 D75 -0.07475 0.10518 0.000001000.00000 153 D76 0.07873 -0.10590 0.000001000.00000 154 D77 0.06735 -0.05929 0.000001000.00000 155 D78 0.09319 -0.16790 0.000001000.00000 156 D79 0.08182 -0.12129 0.000001000.00000 157 D80 -0.00679 -0.00061 0.000001000.00000 158 D81 -0.01816 0.04600 0.000001000.00000 159 D82 0.05924 -0.04216 0.000001000.00000 160 D83 0.00052 -0.00314 0.000001000.00000 161 D84 0.01082 -0.04554 0.000001000.00000 162 D85 -0.01053 0.04254 0.000001000.00000 163 D86 -0.00023 0.00014 0.000001000.00000 164 D87 0.06975 -0.00641 0.000001000.00000 165 D88 0.00451 -0.01765 0.000001000.00000 166 D89 0.16838 -0.10274 0.000001000.00000 167 D90 0.05929 -0.09324 0.000001000.00000 168 D91 -0.05603 -0.00226 0.000001000.00000 169 D92 0.01195 -0.00916 0.000001000.00000 RFO step: Lambda0=7.182846423D-03 Lambda=-4.47815408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.04278362 RMS(Int)= 0.00109376 Iteration 2 RMS(Cart)= 0.00105270 RMS(Int)= 0.00051101 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00051101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64573 -0.00921 0.00000 0.00325 0.00452 2.65024 R2 4.34317 -0.00006 0.00000 -0.14916 -0.14873 4.19444 R3 2.06823 -0.00255 0.00000 -0.00382 -0.00382 2.06441 R4 2.77475 0.01456 0.00000 0.01837 0.01877 2.79352 R5 4.50006 -0.00025 0.00000 -0.17591 -0.17554 4.32452 R6 2.07114 -0.00300 0.00000 -0.00512 -0.00512 2.06602 R7 2.79165 0.00304 0.00000 0.00432 0.00531 2.79696 R8 2.81256 0.00335 0.00000 0.01550 0.01577 2.82833 R9 2.87927 0.00367 0.00000 0.00839 0.00763 2.88690 R10 2.11885 0.00055 0.00000 0.00077 0.00077 2.11962 R11 2.12509 0.00041 0.00000 0.00062 0.00125 2.12634 R12 2.08368 0.00069 0.00000 0.00252 0.00252 2.08621 R13 2.61371 0.00198 0.00000 0.03631 0.03643 2.65014 R14 2.81706 0.00303 0.00000 0.01522 0.01543 2.83249 R15 2.08550 0.00083 0.00000 0.00380 0.00380 2.08930 R16 2.61012 0.00317 0.00000 0.04202 0.04202 2.65214 R17 2.11747 0.00049 0.00000 0.00144 0.00144 2.11891 R18 2.12254 0.00106 0.00000 0.00290 0.00290 2.12544 R19 9.88485 0.00091 0.00000 0.04682 0.04576 9.93062 R20 2.07325 0.00186 0.00000 0.00451 0.00451 2.07776 R21 2.65570 0.01142 0.00000 0.00305 0.00317 2.65887 R22 2.07401 0.00180 0.00000 0.00438 0.00438 2.07839 R23 2.31788 -0.00755 0.00000 -0.00610 -0.00610 2.31178 R24 2.67654 -0.00641 0.00000 -0.01224 -0.01261 2.66393 R25 2.31024 -0.00367 0.00000 -0.00208 -0.00141 2.30884 R26 2.71032 -0.00509 0.00000 -0.01649 -0.01719 2.69313 A1 1.75416 0.00494 0.00000 0.04351 0.04393 1.79809 A2 2.06320 0.00466 0.00000 0.03190 0.03295 2.09615 A3 1.85357 0.00282 0.00000 0.00637 0.00495 1.85851 A4 1.85543 -0.00861 0.00000 -0.07716 -0.07793 1.77750 A5 1.51428 0.00182 0.00000 0.05452 0.05431 1.56859 A6 2.26107 -0.00591 0.00000 -0.04253 -0.04240 2.21867 A7 1.93312 -0.00017 0.00000 -0.01305 -0.01282 1.92030 A8 2.13405 0.00544 0.00000 0.02206 0.02117 2.15522 A9 1.90948 -0.00363 0.00000 -0.01481 -0.01466 1.89482 A10 1.75289 -0.00647 0.00000 -0.04625 -0.04609 1.70679 A11 1.40022 0.00358 0.00000 0.07234 0.07295 1.47317 A12 2.15075 -0.00053 0.00000 -0.01045 -0.00990 2.14085 A13 1.96594 0.00161 0.00000 0.00547 0.00483 1.97077 A14 1.93316 0.00004 0.00000 -0.00058 -0.00040 1.93276 A15 1.86819 -0.00187 0.00000 -0.00679 -0.00628 1.86191 A16 1.93194 -0.00042 0.00000 -0.00269 -0.00257 1.92937 A17 1.91551 -0.00131 0.00000 -0.00596 -0.00598 1.90953 A18 1.84395 0.00190 0.00000 0.01061 0.01053 1.85448 A19 1.68131 -0.00726 0.00000 -0.02031 -0.02005 1.66126 A20 1.83652 -0.00226 0.00000 -0.02469 -0.02437 1.81214 A21 1.77052 -0.00214 0.00000 -0.00585 -0.00612 1.76440 A22 2.02849 0.00129 0.00000 0.00303 0.00210 2.03060 A23 2.02611 0.00559 0.00000 0.01817 0.01792 2.04403 A24 2.04135 0.00056 0.00000 0.01105 0.01070 2.05205 A25 1.76869 -0.00860 0.00000 -0.04181 -0.04151 1.72718 A26 1.68616 0.00086 0.00000 0.01887 0.01904 1.70520 A27 1.83653 -0.00459 0.00000 -0.02764 -0.02770 1.80884 A28 2.01763 0.00067 0.00000 0.00304 0.00231 2.01995 A29 2.03261 0.00642 0.00000 0.01894 0.01816 2.05077 A30 2.04394 0.00059 0.00000 0.01006 0.01004 2.05398 A31 1.96270 0.00032 0.00000 0.00326 0.00379 1.96650 A32 1.92659 -0.00019 0.00000 -0.00242 -0.00267 1.92392 A33 1.91077 -0.00046 0.00000 -0.00272 -0.00279 1.90798 A34 1.92172 0.00121 0.00000 0.00298 0.00275 1.92446 A35 1.86102 -0.00060 0.00000 0.00162 0.00154 1.86256 A36 1.87801 -0.00033 0.00000 -0.00291 -0.00284 1.87517 A37 0.74046 -0.00292 0.00000 -0.00534 -0.00616 0.73430 A38 2.09737 0.00433 0.00000 0.01130 0.01138 2.10875 A39 2.04116 -0.00090 0.00000 0.00046 0.00019 2.04134 A40 2.14334 -0.00352 0.00000 -0.01239 -0.01228 2.13106 A41 2.04753 -0.00023 0.00000 0.00132 0.00117 2.04870 A42 2.09525 0.00378 0.00000 0.01041 0.01047 2.10572 A43 2.13940 -0.00364 0.00000 -0.01220 -0.01217 2.12722 A44 2.35704 0.00123 0.00000 -0.00247 -0.00368 2.35336 A45 1.89457 -0.00339 0.00000 0.00260 0.00245 1.89702 A46 1.99135 0.00489 0.00000 0.01964 0.01856 2.00991 A47 2.40393 -0.00256 0.00000 -0.00954 -0.01073 2.39320 A48 1.84485 0.00507 0.00000 0.02147 0.02053 1.86538 A49 1.96440 0.00092 0.00000 0.01757 0.01663 1.98102 A50 0.95066 0.00141 0.00000 -0.00636 -0.00605 0.94461 A51 1.87830 0.00197 0.00000 0.00688 0.00638 1.88468 D1 -0.05259 -0.00079 0.00000 0.00429 0.00422 -0.04837 D2 2.00570 -0.00591 0.00000 -0.05593 -0.05630 1.94940 D3 -1.56441 -0.00344 0.00000 -0.06705 -0.06773 -1.63214 D4 -2.06079 0.00426 0.00000 0.05457 0.05446 -2.00633 D5 -0.00250 -0.00086 0.00000 -0.00566 -0.00606 -0.00856 D6 2.71058 0.00161 0.00000 -0.01678 -0.01749 2.69309 D7 1.51227 0.00308 0.00000 0.07571 0.07629 1.58856 D8 -2.71263 -0.00204 0.00000 0.01548 0.01577 -2.69686 D9 0.00045 0.00043 0.00000 0.00436 0.00435 0.00479 D10 -1.07190 -0.00024 0.00000 -0.00322 -0.00351 -1.07542 D11 -3.12848 0.00085 0.00000 -0.00193 -0.00124 -3.12972 D12 1.05225 0.00123 0.00000 -0.01187 -0.01087 1.04138 D13 1.08753 0.00374 0.00000 0.02101 0.01979 1.10732 D14 -0.96905 0.00483 0.00000 0.02230 0.02207 -0.94698 D15 -3.07151 0.00521 0.00000 0.01237 0.01244 -3.05907 D16 -2.91998 -0.00339 0.00000 -0.01907 -0.02124 -2.94122 D17 1.30663 -0.00231 0.00000 -0.01778 -0.01896 1.28767 D18 -0.79582 -0.00193 0.00000 -0.02771 -0.02860 -0.82442 D19 2.98047 0.00550 0.00000 0.03579 0.03525 3.01571 D20 0.16996 -0.00607 0.00000 -0.04736 -0.04746 0.12250 D21 -1.55729 0.01115 0.00000 0.09660 0.09716 -1.46013 D22 1.91539 -0.00043 0.00000 0.01345 0.01446 1.92985 D23 0.33717 0.00009 0.00000 0.03236 0.03209 0.36926 D24 -2.47334 -0.01148 0.00000 -0.05079 -0.05061 -2.52395 D25 1.14978 0.00221 0.00000 -0.00079 -0.00060 1.14919 D26 -3.04941 0.00023 0.00000 -0.01209 -0.01175 -3.06116 D27 -0.91471 -0.00104 0.00000 -0.01256 -0.01228 -0.92699 D28 -1.12914 -0.00003 0.00000 0.01029 0.00968 -1.11946 D29 0.95486 -0.00200 0.00000 -0.00101 -0.00147 0.95338 D30 3.08956 -0.00327 0.00000 -0.00148 -0.00200 3.08755 D31 3.02030 -0.00044 0.00000 0.00902 0.00941 3.02971 D32 -1.17889 -0.00241 0.00000 -0.00228 -0.00174 -1.18063 D33 0.95581 -0.00369 0.00000 -0.00275 -0.00227 0.95354 D34 -2.86040 -0.00650 0.00000 -0.05926 -0.05859 -2.91898 D35 -0.16597 0.00485 0.00000 0.03782 0.03815 -0.12782 D36 1.52558 -0.00766 0.00000 -0.06901 -0.06854 1.45704 D37 -2.06319 0.00369 0.00000 0.02807 0.02820 -2.03499 D38 -0.15226 -0.00224 0.00000 -0.06092 -0.06070 -0.21295 D39 2.54216 0.00911 0.00000 0.03616 0.03604 2.57821 D40 -1.13109 -0.00232 0.00000 -0.01386 -0.01330 -1.14438 D41 -3.05859 0.00402 0.00000 0.02526 0.02534 -3.03324 D42 0.71996 -0.00726 0.00000 -0.02688 -0.02691 0.69305 D43 1.04324 -0.00164 0.00000 -0.01375 -0.01337 1.02987 D44 -0.88426 0.00470 0.00000 0.02537 0.02527 -0.85900 D45 2.89428 -0.00659 0.00000 -0.02677 -0.02699 2.86730 D46 3.04522 -0.00042 0.00000 -0.00525 -0.00461 3.04061 D47 1.11771 0.00592 0.00000 0.03387 0.03403 1.15175 D48 -1.38693 -0.00536 0.00000 -0.01827 -0.01822 -1.40515 D49 -0.01042 -0.00033 0.00000 -0.00227 -0.00225 -0.01266 D50 2.14322 0.00133 0.00000 0.00214 0.00206 2.14528 D51 -2.07575 0.00052 0.00000 -0.00454 -0.00469 -2.08044 D52 -2.18541 -0.00125 0.00000 -0.00354 -0.00335 -2.18876 D53 -0.03177 0.00040 0.00000 0.00088 0.00096 -0.03081 D54 2.03244 -0.00040 0.00000 -0.00580 -0.00580 2.02665 D55 2.06914 -0.00254 0.00000 -0.01134 -0.01111 2.05803 D56 -2.06041 -0.00089 0.00000 -0.00693 -0.00680 -2.06721 D57 0.00380 -0.00169 0.00000 -0.01361 -0.01355 -0.00975 D58 -0.19664 -0.00136 0.00000 -0.01193 -0.01219 -0.20883 D59 -2.33529 -0.00138 0.00000 -0.01084 -0.01068 -2.34597 D60 1.86446 -0.00127 0.00000 -0.01059 -0.01047 1.85399 D61 1.04979 0.00082 0.00000 0.01093 0.01066 1.06045 D62 -2.04472 0.00291 0.00000 0.02232 0.02216 -2.02256 D63 -0.74734 0.00862 0.00000 0.03185 0.03173 -0.71560 D64 2.44134 0.01071 0.00000 0.04324 0.04323 2.48457 D65 3.03599 -0.00304 0.00000 -0.01773 -0.01802 3.01797 D66 -0.05852 -0.00095 0.00000 -0.00634 -0.00653 -0.06504 D67 1.27287 -0.00042 0.00000 -0.01975 -0.02007 1.25280 D68 -0.88349 -0.00129 0.00000 -0.02114 -0.02136 -0.90484 D69 -2.91592 -0.00119 0.00000 -0.02014 -0.02027 -2.93620 D70 3.07190 -0.00385 0.00000 -0.01954 -0.01973 3.05217 D71 0.91554 -0.00472 0.00000 -0.02094 -0.02102 0.89453 D72 -1.11689 -0.00461 0.00000 -0.01993 -0.01993 -1.13682 D73 -0.70834 0.00771 0.00000 0.03148 0.03150 -0.67684 D74 -2.86469 0.00683 0.00000 0.03009 0.03021 -2.83449 D75 1.38606 0.00694 0.00000 0.03109 0.03129 1.41735 D76 1.89299 -0.00053 0.00000 0.01305 0.01292 1.90591 D77 -1.19499 0.00162 0.00000 0.02633 0.02638 -1.16861 D78 -2.44785 -0.01083 0.00000 -0.04637 -0.04660 -2.49445 D79 0.74735 -0.00867 0.00000 -0.03309 -0.03314 0.71421 D80 0.04532 0.00098 0.00000 0.00291 0.00285 0.04818 D81 -3.04266 0.00313 0.00000 0.01619 0.01631 -3.02635 D82 0.48613 0.00041 0.00000 0.00722 0.00644 0.49257 D83 -0.00204 0.00034 0.00000 0.00043 0.00022 -0.00182 D84 3.09119 -0.00159 0.00000 -0.01060 -0.01077 3.08042 D85 -3.08849 0.00230 0.00000 0.01329 0.01306 -3.07542 D86 0.00474 0.00037 0.00000 0.00225 0.00208 0.00682 D87 -0.27676 0.00962 0.00000 0.07259 0.07256 -0.20419 D88 3.11916 0.00111 0.00000 0.01263 0.01205 3.13120 D89 -1.14678 0.01055 0.00000 0.11467 0.11369 -1.03309 D90 2.46241 -0.00193 0.00000 0.01309 0.01247 2.47488 D91 0.26902 -0.00755 0.00000 -0.06463 -0.06553 0.20348 D92 3.09025 -0.00076 0.00000 -0.00337 -0.00275 3.08750 Item Value Threshold Converged? Maximum Force 0.014558 0.000450 NO RMS Force 0.004347 0.000300 NO Maximum Displacement 0.236004 0.001800 NO RMS Displacement 0.042693 0.001200 NO Predicted change in Energy=-1.599828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517141 0.820027 -1.168016 2 6 0 0.475423 -0.581431 -1.200237 3 6 0 -2.306317 -0.768694 -0.632135 4 6 0 -1.186165 -1.347750 0.174108 5 6 0 -1.181445 1.340518 0.162599 6 6 0 -2.299893 0.758889 -0.648230 7 1 0 -2.293367 -1.173430 -1.678143 8 1 0 -3.262718 -1.133676 -0.165030 9 1 0 -2.251231 1.135364 -1.703294 10 1 0 -3.257742 1.139783 -0.198260 11 1 0 -1.075387 2.440002 0.115040 12 1 0 -1.073097 -2.445329 0.138170 13 6 0 -0.860341 0.706207 1.372647 14 1 0 -0.559096 1.291838 2.253102 15 6 0 -0.862427 -0.700802 1.375504 16 1 0 -0.568132 -1.280323 2.262739 17 1 0 0.282908 1.395920 -2.066294 18 1 0 0.208258 -1.156622 -2.090775 19 6 0 1.465701 1.186900 -0.095208 20 6 0 1.382896 -1.104061 -0.154289 21 8 0 1.964189 2.233866 0.294587 22 8 0 1.877710 -2.180146 0.145633 23 8 0 2.088567 0.014016 0.377658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402449 0.000000 3 C 3.283766 2.845327 0.000000 4 C 3.066236 2.288437 1.496688 0.000000 5 C 2.219603 2.880350 2.519070 2.688297 0.000000 6 C 2.865240 3.131062 1.527681 2.520825 1.498887 7 H 3.483254 2.871421 1.121655 2.164975 3.308267 8 H 4.371530 3.917950 1.125212 2.114927 3.249719 9 H 2.837225 3.261149 2.185373 3.290115 2.160575 10 H 3.910552 4.231200 2.176176 3.258514 2.116961 11 H 2.608964 3.641980 3.516986 3.789832 1.105611 12 H 3.859732 2.768278 2.219304 1.103973 3.787476 13 C 2.892297 3.172067 2.878425 2.400292 1.403451 14 H 3.617311 4.062625 3.952615 3.418020 2.181717 15 C 3.268887 2.904916 2.473872 1.402392 2.395808 16 H 4.166457 3.683702 3.415164 2.179195 3.414022 17 H 1.092438 2.167264 3.666940 3.834749 2.667463 18 H 2.203188 1.093289 2.932782 2.666578 3.639323 19 C 1.478268 2.308405 4.282611 3.678230 2.664102 20 C 2.340788 1.480087 3.735118 2.601404 3.556997 21 O 2.496416 3.518070 5.302019 4.771501 3.272691 22 O 3.546528 2.516678 4.483660 3.175063 4.664096 23 O 2.346942 2.333782 4.576824 3.552422 3.535369 6 7 8 9 10 6 C 0.000000 7 H 2.189662 0.000000 8 H 2.177686 1.797424 0.000000 9 H 1.121277 2.309315 2.921970 0.000000 10 H 1.124735 2.910503 2.273707 1.810583 0.000000 11 H 2.215432 4.213771 4.199289 2.528048 2.559570 12 H 3.520010 2.530965 2.570371 4.195278 4.211756 13 C 2.481740 3.859264 3.394265 3.402964 2.898839 14 H 3.425221 4.953779 4.363491 4.305911 3.648970 15 C 2.879672 3.405250 2.884792 3.844383 3.406174 16 H 3.953622 4.303302 3.629926 4.939411 4.375778 17 H 3.014560 3.659154 4.752381 2.573231 4.011403 18 H 3.470006 2.535484 3.969471 3.384144 4.568178 19 C 3.829977 4.712476 5.267627 4.050207 4.724802 20 C 4.156621 3.980183 4.645721 4.541071 5.154832 21 O 4.609431 5.798975 6.234753 4.792494 5.358029 22 O 5.169190 4.662352 5.255056 5.608859 6.124791 23 O 4.567917 4.983742 5.499814 4.941824 5.493819 11 12 13 14 15 11 H 0.000000 12 H 4.885386 0.000000 13 C 2.152641 3.391368 0.000000 14 H 2.481158 4.324760 1.099506 0.000000 15 C 3.390983 2.149128 1.407014 2.198363 0.000000 16 H 4.325591 2.475080 2.196350 2.572195 1.099836 17 H 2.773678 4.631804 3.689043 4.401930 4.189750 18 H 4.410110 2.875906 4.075210 5.045103 3.656396 19 C 2.841055 4.437685 2.792156 3.102479 3.338651 20 C 4.321582 2.813616 3.262012 3.912442 2.746700 21 O 3.051844 5.580720 3.387318 3.330190 4.215497 22 O 5.483383 2.962708 4.163355 4.736468 3.348043 23 O 3.995620 4.012711 3.188289 3.487154 3.196095 16 17 18 19 20 16 H 0.000000 17 H 5.160142 0.000000 18 H 4.423931 2.553751 0.000000 19 C 3.972856 2.308217 3.324988 0.000000 20 C 3.111206 3.334013 2.265506 2.293219 0.000000 21 O 4.757710 3.017054 4.502072 1.223343 3.417769 22 O 3.357673 4.497140 2.972574 3.400700 1.221783 23 O 3.505267 3.338107 3.316491 1.409689 1.425143 21 22 23 21 O 0.000000 22 O 4.417371 0.000000 23 O 2.224883 2.216448 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447479 -0.758012 -1.183797 2 6 0 -0.321437 0.638633 -1.202682 3 6 0 2.428593 0.658217 -0.472724 4 6 0 1.299363 1.299182 0.271640 5 6 0 1.136913 -1.384004 0.239044 6 6 0 2.333111 -0.866215 -0.501002 7 1 0 2.500594 1.067507 -1.514553 8 1 0 3.375941 0.963847 0.051894 9 1 0 2.324016 -1.234599 -1.559998 10 1 0 3.238949 -1.305155 0.000813 11 1 0 0.969205 -2.475052 0.176893 12 1 0 1.253462 2.401678 0.237711 13 6 0 0.783665 -0.736988 1.433306 14 1 0 0.397555 -1.307515 2.290236 15 6 0 0.868490 0.667398 1.447183 16 1 0 0.557572 1.259521 2.320314 17 1 0 -0.195556 -1.342906 -2.071409 18 1 0 0.030684 1.200803 -2.071736 19 6 0 -1.477009 -1.072624 -0.170701 20 6 0 -1.256037 1.209633 -0.207122 21 8 0 -2.058230 -2.089865 0.181393 22 8 0 -1.703240 2.311858 0.071919 23 8 0 -2.056213 0.133076 0.274309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2325135 0.8825783 0.6769167 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3200310340 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.292687173837E-01 A.U. after 15 cycles Convg = 0.6223D-08 -V/T = 0.9994 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 -0.012005715 -0.022141184 0.003764100 2 6 -0.007404166 -0.002201695 0.002822545 3 6 0.009850929 0.002547363 -0.004673455 4 6 -0.017566432 0.002859972 0.019640233 5 6 -0.016684637 0.005876642 0.018243556 6 6 0.012404183 -0.004397840 -0.002867451 7 1 0.001511486 0.000999862 0.000199250 8 1 -0.000445921 0.000229344 0.000246326 9 1 0.000090131 -0.000349589 0.000437788 10 1 -0.000216981 0.000167083 -0.000842483 11 1 0.003264488 -0.002224819 -0.004559664 12 1 0.004960294 0.002123097 -0.006600943 13 6 -0.003345564 -0.001323508 -0.015294317 14 1 0.005062954 -0.001989509 -0.001539846 15 6 -0.002697402 0.000483114 -0.013765182 16 1 0.005647724 0.001915335 -0.001597807 17 1 -0.003854897 0.010033576 0.008755523 18 1 -0.005673470 -0.004350766 0.006294556 19 6 0.028225742 0.007698806 -0.011346990 20 6 0.033944287 0.008439041 -0.017776332 21 8 -0.007262708 -0.000179755 0.003621182 22 8 -0.011083601 -0.002753871 0.004152051 23 8 -0.016720724 -0.001460699 0.012687360 ------------------------------------------------------------------- Cartesian Forces: Max 0.033944287 RMS 0.009677623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014157404 RMS 0.003386104 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05375 0.00510 0.01007 0.01244 0.01607 Eigenvalues --- 0.01683 0.01829 0.01881 0.02466 0.02918 Eigenvalues --- 0.03029 0.03261 0.03465 0.03653 0.03885 Eigenvalues --- 0.04139 0.04215 0.04945 0.05251 0.05357 Eigenvalues --- 0.05793 0.06280 0.06705 0.07031 0.07216 Eigenvalues --- 0.08190 0.08255 0.08574 0.09677 0.09974 Eigenvalues --- 0.10746 0.12218 0.13152 0.13677 0.15227 Eigenvalues --- 0.15956 0.16026 0.18597 0.21616 0.24417 Eigenvalues --- 0.24872 0.26245 0.27940 0.29551 0.30216 Eigenvalues --- 0.31394 0.31453 0.31642 0.31644 0.31651 Eigenvalues --- 0.31758 0.31761 0.34351 0.34400 0.35444 Eigenvalues --- 0.38550 0.40915 0.44359 0.46990 0.51300 Eigenvalues --- 0.67834 0.90096 0.960541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D7 D38 A11 1 0.53753 0.48321 -0.16095 0.15011 -0.14504 D64 D89 D78 D3 A5 1 0.14226 -0.13765 -0.13657 0.13608 -0.13030 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07231 -0.12037 0.00021 -0.05375 2 R2 -0.43933 0.48321 0.00000 0.00510 3 R3 0.01557 -0.01188 -0.00545 0.01007 4 R4 0.01158 -0.03034 0.01361 0.01244 5 R5 -0.44796 0.53753 0.00386 0.01607 6 R6 0.01516 -0.01747 -0.00096 0.01683 7 R7 0.00783 -0.02567 -0.00082 0.01829 8 R8 0.02341 0.01080 -0.00097 0.01881 9 R9 0.00898 0.00292 0.03082 0.02466 10 R10 -0.00143 0.00286 0.00218 0.02918 11 R11 0.00166 0.00593 -0.00242 0.03029 12 R12 0.00771 0.00302 0.00428 0.03261 13 R13 0.05863 -0.05253 -0.00399 0.03465 14 R14 0.01940 0.00233 -0.00513 0.03653 15 R15 0.00687 0.00169 0.00927 0.03885 16 R16 0.04625 -0.04952 0.00179 0.04139 17 R17 -0.00124 0.00109 0.00182 0.04215 18 R18 -0.00301 0.00343 -0.00216 0.04945 19 R19 0.16899 -0.11824 -0.00052 0.05251 20 R20 -0.00321 0.00516 0.00375 0.05357 21 R21 -0.04259 0.08038 0.00498 0.05793 22 R22 -0.00338 0.00490 -0.00088 0.06280 23 R23 -0.00165 -0.02409 -0.00120 0.06705 24 R24 -0.00516 -0.03637 -0.00007 0.07031 25 R25 -0.00164 -0.00492 0.00210 0.07216 26 R26 -0.00524 -0.02652 0.00289 0.08190 27 A1 0.06200 -0.05373 0.00045 0.08255 28 A2 -0.04697 0.02672 0.00113 0.08574 29 A3 0.00144 0.02436 0.00089 0.09677 30 A4 0.00592 0.04774 -0.00066 0.09974 31 A5 0.11678 -0.13030 0.00057 0.10746 32 A6 -0.04071 0.00881 0.00611 0.12218 33 A7 -0.03225 0.03013 -0.00283 0.13152 34 A8 -0.06116 0.02663 -0.00011 0.13677 35 A9 -0.02726 0.01408 -0.00072 0.15227 36 A10 0.06462 -0.00527 -0.00005 0.15956 37 A11 0.15094 -0.14504 0.00151 0.16026 38 A12 0.01211 0.00722 -0.00110 0.18597 39 A13 -0.02048 0.01462 -0.00098 0.21616 40 A14 -0.02988 0.01361 -0.00091 0.24417 41 A15 0.00493 -0.01761 -0.00067 0.24872 42 A16 0.00460 -0.00057 0.00009 0.26245 43 A17 -0.00622 -0.00922 -0.00183 0.27940 44 A18 0.05191 -0.00289 0.00003 0.29551 45 A19 0.05883 -0.07421 0.00086 0.30216 46 A20 0.02243 -0.00733 -0.00200 0.31394 47 A21 0.04666 -0.05579 0.00018 0.31453 48 A22 -0.01250 0.00941 -0.00003 0.31642 49 A23 -0.03904 0.05379 0.00020 0.31644 50 A24 -0.02276 0.01683 -0.00024 0.31651 51 A25 0.03204 -0.04063 -0.00001 0.31758 52 A26 0.06589 -0.07603 0.00005 0.31761 53 A27 0.02691 -0.02755 0.00174 0.34351 54 A28 -0.02067 0.00901 0.00001 0.34400 55 A29 -0.03303 0.05279 -0.00050 0.35444 56 A30 -0.01868 0.02116 -0.01825 0.38550 57 A31 -0.01251 0.01235 0.00283 0.40915 58 A32 0.00187 -0.00090 -0.00072 0.44359 59 A33 0.00349 -0.00777 0.00424 0.46990 60 A34 -0.00364 0.00973 -0.00336 0.51300 61 A35 0.01016 -0.01332 0.00972 0.67834 62 A36 0.00159 -0.00129 -0.00113 0.90096 63 A37 0.02205 -0.03257 -0.00008 0.96054 64 A38 -0.00339 0.02426 0.000001000.00000 65 A39 -0.01885 0.01023 0.000001000.00000 66 A40 0.02340 -0.03624 0.000001000.00000 67 A41 -0.00903 0.00863 0.000001000.00000 68 A42 -0.00860 0.02347 0.000001000.00000 69 A43 0.01850 -0.03352 0.000001000.00000 70 A44 -0.00146 0.00210 0.000001000.00000 71 A45 0.00419 -0.02964 0.000001000.00000 72 A46 0.00988 0.02500 0.000001000.00000 73 A47 -0.00337 -0.00236 0.000001000.00000 74 A48 0.02225 -0.02614 0.000001000.00000 75 A49 0.00249 0.01718 0.000001000.00000 76 A50 -0.03911 0.04927 0.000001000.00000 77 A51 0.01141 0.01022 0.000001000.00000 78 D1 0.00879 -0.01054 0.000001000.00000 79 D2 0.02686 0.02771 0.000001000.00000 80 D3 -0.13884 0.13608 0.000001000.00000 81 D4 -0.02045 -0.04470 0.000001000.00000 82 D5 -0.00238 -0.00644 0.000001000.00000 83 D6 -0.16809 0.10193 0.000001000.00000 84 D7 0.15376 -0.16095 0.000001000.00000 85 D8 0.17183 -0.12269 0.000001000.00000 86 D9 0.00613 -0.01432 0.000001000.00000 87 D10 -0.00360 -0.00171 0.000001000.00000 88 D11 -0.00607 0.01744 0.000001000.00000 89 D12 -0.01821 0.03080 0.000001000.00000 90 D13 -0.02717 0.02594 0.000001000.00000 91 D14 -0.02965 0.04509 0.000001000.00000 92 D15 -0.04179 0.05845 0.000001000.00000 93 D16 -0.03744 0.00829 0.000001000.00000 94 D17 -0.03992 0.02744 0.000001000.00000 95 D18 -0.05205 0.04080 0.000001000.00000 96 D19 0.03196 0.01862 0.000001000.00000 97 D20 -0.03704 0.02989 0.000001000.00000 98 D21 0.13234 -0.07545 0.000001000.00000 99 D22 0.06334 -0.06417 0.000001000.00000 100 D23 0.22315 -0.11502 0.000001000.00000 101 D24 0.15415 -0.10375 0.000001000.00000 102 D25 -0.01575 0.02477 0.000001000.00000 103 D26 -0.00416 0.00843 0.000001000.00000 104 D27 -0.00115 0.00096 0.000001000.00000 105 D28 0.03322 -0.01785 0.000001000.00000 106 D29 0.04482 -0.03418 0.000001000.00000 107 D30 0.04783 -0.04165 0.000001000.00000 108 D31 0.00781 -0.01079 0.000001000.00000 109 D32 0.01940 -0.02712 0.000001000.00000 110 D33 0.02241 -0.03459 0.000001000.00000 111 D34 -0.06013 0.03693 0.000001000.00000 112 D35 0.02546 -0.00536 0.000001000.00000 113 D36 -0.07426 0.05159 0.000001000.00000 114 D37 0.01132 0.00929 0.000001000.00000 115 D38 -0.24639 0.15011 0.000001000.00000 116 D39 -0.16081 0.10782 0.000001000.00000 117 D40 0.01406 -0.01558 0.000001000.00000 118 D41 -0.04083 0.03129 0.000001000.00000 119 D42 0.09116 -0.10825 0.000001000.00000 120 D43 -0.01839 0.00519 0.000001000.00000 121 D44 -0.07328 0.05206 0.000001000.00000 122 D45 0.05871 -0.08748 0.000001000.00000 123 D46 0.03063 -0.00115 0.000001000.00000 124 D47 -0.02426 0.04572 0.000001000.00000 125 D48 0.10773 -0.09382 0.000001000.00000 126 D49 -0.00197 0.00629 0.000001000.00000 127 D50 -0.01433 0.02720 0.000001000.00000 128 D51 -0.00918 0.02041 0.000001000.00000 129 D52 0.04920 -0.02215 0.000001000.00000 130 D53 0.03683 -0.00125 0.000001000.00000 131 D54 0.04199 -0.00804 0.000001000.00000 132 D55 -0.01293 -0.01280 0.000001000.00000 133 D56 -0.02529 0.00810 0.000001000.00000 134 D57 -0.02014 0.00131 0.000001000.00000 135 D58 0.02380 -0.01200 0.000001000.00000 136 D59 0.04915 -0.01362 0.000001000.00000 137 D60 0.01750 -0.00638 0.000001000.00000 138 D61 -0.01589 0.01296 0.000001000.00000 139 D62 -0.03293 0.04088 0.000001000.00000 140 D63 -0.09874 0.11433 0.000001000.00000 141 D64 -0.11577 0.14226 0.000001000.00000 142 D65 0.03152 -0.02465 0.000001000.00000 143 D66 0.01448 0.00328 0.000001000.00000 144 D67 -0.05438 0.05968 0.000001000.00000 145 D68 -0.04507 0.04467 0.000001000.00000 146 D69 -0.05077 0.04863 0.000001000.00000 147 D70 0.03233 -0.04638 0.000001000.00000 148 D71 0.04164 -0.06139 0.000001000.00000 149 D72 0.03594 -0.05744 0.000001000.00000 150 D73 -0.09395 0.09811 0.000001000.00000 151 D74 -0.08464 0.08310 0.000001000.00000 152 D75 -0.09034 0.08705 0.000001000.00000 153 D76 0.07619 -0.09275 0.000001000.00000 154 D77 0.05623 -0.06256 0.000001000.00000 155 D78 0.11762 -0.13657 0.000001000.00000 156 D79 0.09766 -0.10639 0.000001000.00000 157 D80 -0.01196 0.00695 0.000001000.00000 158 D81 -0.03191 0.03713 0.000001000.00000 159 D82 0.06264 -0.03754 0.000001000.00000 160 D83 0.00115 -0.00215 0.000001000.00000 161 D84 0.01743 -0.02838 0.000001000.00000 162 D85 -0.01795 0.02591 0.000001000.00000 163 D86 -0.00167 -0.00031 0.000001000.00000 164 D87 0.05245 -0.03372 0.000001000.00000 165 D88 0.00024 -0.02310 0.000001000.00000 166 D89 0.14804 -0.13765 0.000001000.00000 167 D90 0.05602 -0.08734 0.000001000.00000 168 D91 -0.04531 0.02491 0.000001000.00000 169 D92 0.01513 -0.00821 0.000001000.00000 RFO step: Lambda0=8.218220290D-07 Lambda=-2.82577683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.05254734 RMS(Int)= 0.00207943 Iteration 2 RMS(Cart)= 0.00200452 RMS(Int)= 0.00101335 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00101334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65024 -0.00198 0.00000 -0.01599 -0.01569 2.63455 R2 4.19444 -0.00479 0.00000 -0.08080 -0.08064 4.11380 R3 2.06441 -0.00108 0.00000 -0.00592 -0.00592 2.05849 R4 2.79352 0.00813 0.00000 0.00923 0.00963 2.80315 R5 4.32452 -0.00561 0.00000 -0.09907 -0.09898 4.22554 R6 2.06602 -0.00145 0.00000 -0.01121 -0.01121 2.05481 R7 2.79696 0.00268 0.00000 -0.00462 -0.00301 2.79395 R8 2.82833 -0.00623 0.00000 -0.02529 -0.02451 2.80382 R9 2.88690 -0.00295 0.00000 -0.01952 -0.01975 2.86715 R10 2.11962 -0.00053 0.00000 -0.00362 -0.00362 2.11600 R11 2.12634 0.00008 0.00000 0.00049 0.00129 2.12763 R12 2.08621 -0.00139 0.00000 -0.00531 -0.00531 2.08089 R13 2.65014 -0.01310 0.00000 -0.04633 -0.04599 2.60415 R14 2.83249 -0.00669 0.00000 -0.03035 -0.02967 2.80281 R15 2.08930 -0.00170 0.00000 -0.00638 -0.00638 2.08293 R16 2.65214 -0.01416 0.00000 -0.04763 -0.04753 2.60461 R17 2.11891 -0.00053 0.00000 -0.00300 -0.00300 2.11591 R18 2.12544 -0.00010 0.00000 0.00047 0.00047 2.12591 R19 9.93062 0.00056 0.00000 0.00409 0.00265 9.93327 R20 2.07776 -0.00091 0.00000 -0.00305 -0.00305 2.07472 R21 2.65887 -0.00356 0.00000 -0.01419 -0.01372 2.64515 R22 2.07839 -0.00079 0.00000 -0.00248 -0.00248 2.07591 R23 2.31178 -0.00196 0.00000 -0.01292 -0.01292 2.29886 R24 2.66393 -0.00228 0.00000 -0.02411 -0.02437 2.63956 R25 2.30884 -0.00136 0.00000 -0.00287 -0.00206 2.30678 R26 2.69313 -0.00268 0.00000 -0.03354 -0.03422 2.65891 A1 1.79809 0.00202 0.00000 0.03875 0.03850 1.83659 A2 2.09615 0.00496 0.00000 0.07601 0.07772 2.17387 A3 1.85851 0.00125 0.00000 0.00634 0.00502 1.86354 A4 1.77750 -0.00676 0.00000 -0.10884 -0.11010 1.66740 A5 1.56859 0.00329 0.00000 0.04655 0.04693 1.61552 A6 2.21867 -0.00525 0.00000 -0.06655 -0.06771 2.15095 A7 1.92030 -0.00263 0.00000 -0.02098 -0.02099 1.89931 A8 2.15522 0.00487 0.00000 0.04759 0.04557 2.20079 A9 1.89482 -0.00291 0.00000 -0.01090 -0.01081 1.88401 A10 1.70679 -0.00454 0.00000 -0.07812 -0.07716 1.62964 A11 1.47317 0.00529 0.00000 0.07198 0.07320 1.54637 A12 2.14085 -0.00112 0.00000 -0.02204 -0.02087 2.11999 A13 1.97077 0.00013 0.00000 0.00825 0.00688 1.97765 A14 1.93276 -0.00008 0.00000 -0.00083 -0.00039 1.93236 A15 1.86191 -0.00035 0.00000 -0.00708 -0.00605 1.85586 A16 1.92937 0.00055 0.00000 -0.00481 -0.00420 1.92518 A17 1.90953 -0.00137 0.00000 -0.00935 -0.00990 1.89963 A18 1.85448 0.00112 0.00000 0.01397 0.01391 1.86839 A19 1.66126 -0.00211 0.00000 -0.03916 -0.03848 1.62279 A20 1.81214 -0.00332 0.00000 -0.05225 -0.05194 1.76020 A21 1.76440 -0.00170 0.00000 -0.02812 -0.02739 1.73701 A22 2.03060 0.00062 0.00000 0.00540 0.00229 2.03288 A23 2.04403 0.00152 0.00000 0.03251 0.02985 2.07388 A24 2.05205 0.00198 0.00000 0.03133 0.02894 2.08099 A25 1.72718 -0.00335 0.00000 -0.06014 -0.05939 1.66779 A26 1.70520 -0.00062 0.00000 -0.00615 -0.00619 1.69902 A27 1.80884 -0.00309 0.00000 -0.04736 -0.04618 1.76265 A28 2.01995 0.00038 0.00000 0.00519 0.00263 2.02258 A29 2.05077 0.00202 0.00000 0.03292 0.02947 2.08023 A30 2.05398 0.00171 0.00000 0.02786 0.02648 2.08046 A31 1.96650 0.00007 0.00000 0.00896 0.00943 1.97593 A32 1.92392 0.00071 0.00000 -0.00289 -0.00288 1.92104 A33 1.90798 -0.00090 0.00000 -0.00610 -0.00643 1.90156 A34 1.92446 0.00026 0.00000 -0.00081 -0.00103 1.92344 A35 1.86256 -0.00004 0.00000 0.00305 0.00300 1.86556 A36 1.87517 -0.00017 0.00000 -0.00265 -0.00259 1.87258 A37 0.73430 -0.00186 0.00000 -0.02188 -0.02262 0.71168 A38 2.10875 0.00052 0.00000 0.01038 0.01002 2.11877 A39 2.04134 0.00191 0.00000 0.01458 0.01404 2.05538 A40 2.13106 -0.00251 0.00000 -0.02795 -0.02812 2.10294 A41 2.04870 0.00173 0.00000 0.01126 0.01099 2.05970 A42 2.10572 0.00062 0.00000 0.01200 0.01166 2.11738 A43 2.12722 -0.00241 0.00000 -0.02572 -0.02606 2.10116 A44 2.35336 0.00023 0.00000 -0.00968 -0.01151 2.34185 A45 1.89702 -0.00114 0.00000 -0.00193 -0.00307 1.89395 A46 2.00991 0.00251 0.00000 0.03229 0.03062 2.04052 A47 2.39320 -0.00274 0.00000 -0.02267 -0.02526 2.36795 A48 1.86538 0.00383 0.00000 0.01702 0.01479 1.88017 A49 1.98102 0.00114 0.00000 0.03890 0.03754 2.01856 A50 0.94461 0.00075 0.00000 0.01113 0.01175 0.95636 A51 1.88468 0.00053 0.00000 0.01263 0.01180 1.89648 D1 -0.04837 -0.00018 0.00000 0.00444 0.00442 -0.04395 D2 1.94940 -0.00542 0.00000 -0.08942 -0.09110 1.85830 D3 -1.63214 -0.00412 0.00000 -0.06483 -0.06597 -1.69811 D4 -2.00633 0.00442 0.00000 0.07606 0.07760 -1.92873 D5 -0.00856 -0.00081 0.00000 -0.01781 -0.01792 -0.02648 D6 2.69309 0.00048 0.00000 0.00679 0.00721 2.70030 D7 1.58856 0.00429 0.00000 0.06806 0.06911 1.65767 D8 -2.69686 -0.00095 0.00000 -0.02581 -0.02642 -2.72327 D9 0.00479 0.00034 0.00000 -0.00121 -0.00129 0.00350 D10 -1.07542 -0.00065 0.00000 -0.00790 -0.00845 -1.08387 D11 -3.12972 -0.00010 0.00000 0.00240 0.00289 -3.12682 D12 1.04138 -0.00077 0.00000 -0.01086 -0.00989 1.03149 D13 1.10732 0.00279 0.00000 0.04580 0.04447 1.15179 D14 -0.94698 0.00334 0.00000 0.05610 0.05582 -0.89116 D15 -3.05907 0.00267 0.00000 0.04283 0.04303 -3.01603 D16 -2.94122 -0.00286 0.00000 -0.02828 -0.03028 -2.97150 D17 1.28767 -0.00231 0.00000 -0.01798 -0.01894 1.26873 D18 -0.82442 -0.00298 0.00000 -0.03124 -0.03172 -0.85614 D19 3.01571 0.00440 0.00000 0.05561 0.05441 3.07013 D20 0.12250 -0.00442 0.00000 -0.05977 -0.05981 0.06269 D21 -1.46013 0.00759 0.00000 0.11069 0.11012 -1.35001 D22 1.92985 -0.00123 0.00000 -0.00468 -0.00411 1.92574 D23 0.36926 0.00055 0.00000 -0.00426 -0.00320 0.36606 D24 -2.52395 -0.00827 0.00000 -0.11963 -0.11742 -2.64137 D25 1.14919 0.00130 0.00000 0.00510 0.00507 1.15425 D26 -3.06116 0.00047 0.00000 -0.01460 -0.01388 -3.07504 D27 -0.92699 0.00066 0.00000 -0.01203 -0.01115 -0.93813 D28 -1.11946 -0.00044 0.00000 0.00573 0.00374 -1.11571 D29 0.95338 -0.00127 0.00000 -0.01397 -0.01520 0.93818 D30 3.08755 -0.00109 0.00000 -0.01140 -0.01247 3.07508 D31 3.02971 0.00003 0.00000 0.01849 0.01822 3.04793 D32 -1.18063 -0.00080 0.00000 -0.00121 -0.00073 -1.18136 D33 0.95354 -0.00062 0.00000 0.00136 0.00201 0.95554 D34 -2.91898 -0.00585 0.00000 -0.08097 -0.07895 -2.99793 D35 -0.12782 0.00353 0.00000 0.05929 0.06004 -0.06779 D36 1.45704 -0.00474 0.00000 -0.08183 -0.08028 1.37675 D37 -2.03499 0.00465 0.00000 0.05843 0.05870 -1.97628 D38 -0.21295 -0.00274 0.00000 -0.03543 -0.03513 -0.24808 D39 2.57821 0.00665 0.00000 0.10484 0.10386 2.68207 D40 -1.14438 -0.00263 0.00000 -0.02717 -0.02695 -1.17133 D41 -3.03324 0.00217 0.00000 0.05287 0.05231 -2.98093 D42 0.69305 -0.00540 0.00000 -0.07359 -0.07409 0.61896 D43 1.02987 -0.00187 0.00000 -0.02796 -0.02762 1.00225 D44 -0.85900 0.00294 0.00000 0.05207 0.05164 -0.80735 D45 2.86730 -0.00464 0.00000 -0.07438 -0.07476 2.79254 D46 3.04061 -0.00078 0.00000 -0.01579 -0.01474 3.02586 D47 1.15175 0.00402 0.00000 0.06424 0.06452 1.21626 D48 -1.40515 -0.00355 0.00000 -0.06222 -0.06188 -1.46703 D49 -0.01266 -0.00032 0.00000 -0.00314 -0.00313 -0.01579 D50 2.14528 0.00061 0.00000 0.00010 0.00019 2.14547 D51 -2.08044 0.00028 0.00000 -0.00851 -0.00848 -2.08892 D52 -2.18876 -0.00074 0.00000 -0.00450 -0.00450 -2.19326 D53 -0.03081 0.00019 0.00000 -0.00126 -0.00118 -0.03199 D54 2.02665 -0.00013 0.00000 -0.00987 -0.00985 2.01680 D55 2.05803 -0.00161 0.00000 -0.01312 -0.01308 2.04495 D56 -2.06721 -0.00068 0.00000 -0.00988 -0.00976 -2.07697 D57 -0.00975 -0.00100 0.00000 -0.01849 -0.01843 -0.02817 D58 -0.20883 -0.00157 0.00000 -0.03363 -0.03459 -0.24342 D59 -2.34597 -0.00072 0.00000 -0.03387 -0.03359 -2.37956 D60 1.85399 -0.00128 0.00000 -0.03113 -0.03115 1.82284 D61 1.06045 0.00212 0.00000 0.02746 0.02721 1.08766 D62 -2.02256 0.00357 0.00000 0.07497 0.07506 -1.94750 D63 -0.71560 0.00507 0.00000 0.07895 0.07940 -0.63620 D64 2.48457 0.00652 0.00000 0.12646 0.12725 2.61182 D65 3.01797 -0.00214 0.00000 -0.04032 -0.04153 2.97644 D66 -0.06504 -0.00069 0.00000 0.00719 0.00632 -0.05873 D67 1.25280 0.00070 0.00000 -0.00257 -0.00251 1.25029 D68 -0.90484 -0.00047 0.00000 -0.00467 -0.00481 -0.90966 D69 -2.93620 -0.00039 0.00000 -0.00282 -0.00289 -2.93908 D70 3.05217 -0.00169 0.00000 -0.04015 -0.03991 3.01226 D71 0.89453 -0.00286 0.00000 -0.04225 -0.04221 0.85232 D72 -1.13682 -0.00278 0.00000 -0.04040 -0.04028 -1.17711 D73 -0.67684 0.00570 0.00000 0.07856 0.07900 -0.59784 D74 -2.83449 0.00452 0.00000 0.07646 0.07669 -2.75779 D75 1.41735 0.00460 0.00000 0.07831 0.07862 1.49597 D76 1.90591 -0.00156 0.00000 -0.03975 -0.04029 1.86562 D77 -1.16861 -0.00006 0.00000 0.01058 0.01049 -1.15812 D78 -2.49445 -0.00668 0.00000 -0.12785 -0.12896 -2.62341 D79 0.71421 -0.00518 0.00000 -0.07752 -0.07818 0.63603 D80 0.04818 0.00040 0.00000 -0.01442 -0.01408 0.03410 D81 -3.02635 0.00190 0.00000 0.03591 0.03670 -2.98965 D82 0.49257 0.00049 0.00000 -0.00974 -0.01176 0.48082 D83 -0.00182 0.00011 0.00000 -0.00186 -0.00222 -0.00404 D84 3.08042 -0.00125 0.00000 -0.04862 -0.04827 3.03216 D85 -3.07542 0.00150 0.00000 0.04755 0.04652 -3.02890 D86 0.00682 0.00014 0.00000 0.00079 0.00047 0.00729 D87 -0.20419 0.00689 0.00000 0.09750 0.09800 -0.10620 D88 3.13120 0.00025 0.00000 0.01308 0.01198 -3.14000 D89 -1.03309 0.00821 0.00000 0.12723 0.12501 -0.90808 D90 2.47488 -0.00190 0.00000 -0.01551 -0.01774 2.45714 D91 0.20348 -0.00591 0.00000 -0.09417 -0.09590 0.10758 D92 3.08750 -0.00005 0.00000 -0.00396 -0.00174 3.08576 Item Value Threshold Converged? Maximum Force 0.014157 0.000450 NO RMS Force 0.003386 0.000300 NO Maximum Displacement 0.240313 0.001800 NO RMS Displacement 0.052357 0.001200 NO Predicted change in Energy=-1.828833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447224 0.786869 -1.111433 2 6 0 0.424677 -0.606565 -1.149778 3 6 0 -2.273270 -0.755485 -0.654695 4 6 0 -1.205418 -1.338966 0.194221 5 6 0 -1.207619 1.350064 0.186001 6 6 0 -2.267150 0.761665 -0.668994 7 1 0 -2.211097 -1.154160 -1.699209 8 1 0 -3.250515 -1.111092 -0.223217 9 1 0 -2.168218 1.135574 -1.719759 10 1 0 -3.251678 1.134741 -0.272630 11 1 0 -1.080078 2.442327 0.111026 12 1 0 -1.060523 -2.428118 0.121366 13 6 0 -0.854657 0.710490 1.354792 14 1 0 -0.479577 1.269655 2.221982 15 6 0 -0.851513 -0.689260 1.356837 16 1 0 -0.479671 -1.242836 2.229785 17 1 0 0.156233 1.432502 -1.939126 18 1 0 0.097742 -1.219182 -1.986535 19 6 0 1.459867 1.170871 -0.097793 20 6 0 1.409847 -1.105348 -0.166618 21 8 0 1.918235 2.231368 0.283170 22 8 0 1.881691 -2.193626 0.121665 23 8 0 2.070903 0.009578 0.380818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394144 0.000000 3 C 3.160467 2.747035 0.000000 4 C 2.992513 2.236058 1.483717 0.000000 5 C 2.176931 2.876993 2.505138 2.689043 0.000000 6 C 2.750312 3.057636 1.517229 2.507003 1.483184 7 H 3.343613 2.747552 1.119739 2.151888 3.291219 8 H 4.250230 3.823623 1.125894 2.099667 3.224619 9 H 2.707802 3.175379 2.172901 3.273172 2.144919 10 H 3.808737 4.161384 2.162454 3.244127 2.105916 11 H 2.562732 3.626245 3.498004 3.784284 1.102237 12 H 3.758888 2.672019 2.206973 1.101161 3.781597 13 C 2.789801 3.105510 2.863491 2.381224 1.378299 14 H 3.493379 3.963161 3.948899 3.382834 2.163730 15 C 3.155635 2.814004 2.464151 1.378057 2.378341 16 H 4.017782 3.555859 3.431433 2.163208 3.380841 17 H 1.089308 2.202935 3.512767 3.753172 2.526471 18 H 2.216344 1.087358 2.758715 2.543280 3.609003 19 C 1.483364 2.310318 4.237605 3.672642 2.688518 20 C 2.323749 1.478496 3.731753 2.650357 3.606178 21 O 2.489049 3.512537 5.231596 4.744724 3.249170 22 O 3.530097 2.501644 4.464828 3.204052 4.701672 23 O 2.338231 2.330754 4.530943 3.547910 3.547331 6 7 8 9 10 6 C 0.000000 7 H 2.175975 0.000000 8 H 2.161699 1.805767 0.000000 9 H 1.119689 2.290227 2.908352 0.000000 10 H 1.124982 2.890848 2.246377 1.807780 0.000000 11 H 2.200499 4.182208 4.177235 2.498685 2.563751 12 H 3.500762 2.502256 2.578635 4.161326 4.201233 13 C 2.468494 3.826717 3.398294 3.370312 2.928174 14 H 3.436745 4.924305 4.396027 4.290316 3.731734 15 C 2.865868 3.376983 2.903398 3.811715 3.426796 16 H 3.951712 4.294496 3.702992 4.909880 4.427073 17 H 2.817099 3.514631 4.584773 2.353585 3.805224 18 H 3.354457 2.327557 3.785736 3.278813 4.438134 19 C 3.792674 4.631013 5.235530 3.974295 4.714926 20 C 4.154327 3.932234 4.660709 4.498504 5.172916 21 O 4.536969 5.695876 6.176118 4.680982 5.314085 22 O 5.154781 4.598586 5.256459 5.556634 6.130659 23 O 4.526195 4.900645 5.471585 4.863171 5.479311 11 12 13 14 15 11 H 0.000000 12 H 4.870495 0.000000 13 C 2.144068 3.378547 0.000000 14 H 2.488352 4.292274 1.097894 0.000000 15 C 3.378035 2.143292 1.399754 2.173514 0.000000 16 H 4.293024 2.487511 2.172949 2.512504 1.098522 17 H 2.598333 4.542082 3.520382 4.212551 4.047319 18 H 4.381057 2.691905 3.974312 4.923334 3.515685 19 C 2.848074 4.399218 2.771096 3.025319 3.304317 20 C 4.343134 2.816982 3.277183 3.862120 2.758223 21 O 3.010651 5.532630 3.339217 3.230075 4.165853 22 O 5.501295 2.951544 4.176373 4.688415 3.355469 23 O 3.989954 3.976871 3.162088 3.388602 3.159351 16 17 18 19 20 16 H 0.000000 17 H 4.994159 0.000000 18 H 4.255740 2.652752 0.000000 19 C 3.873681 2.271215 3.336927 0.000000 20 C 3.054820 3.339763 2.246482 2.277809 0.000000 21 O 4.648586 2.946427 4.513541 1.216506 3.405061 22 O 3.305178 4.513632 2.928571 3.397932 1.220694 23 O 3.390080 3.327583 3.317766 1.396794 1.407032 21 22 23 21 O 0.000000 22 O 4.428091 0.000000 23 O 2.229168 2.226448 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354263 -0.728462 -1.136879 2 6 0 -0.284838 0.663924 -1.145712 3 6 0 2.375489 0.714699 -0.462865 4 6 0 1.270239 1.318035 0.321880 5 6 0 1.187564 -1.369026 0.260074 6 6 0 2.322176 -0.800925 -0.507879 7 1 0 2.398842 1.133681 -1.500999 8 1 0 3.331148 1.030069 0.042005 9 1 0 2.284763 -1.152655 -1.570231 10 1 0 3.264387 -1.213342 -0.052099 11 1 0 1.030907 -2.454969 0.154660 12 1 0 1.165444 2.412506 0.260995 13 6 0 0.774635 -0.738963 1.414292 14 1 0 0.322549 -1.300711 2.242197 15 6 0 0.815834 0.659868 1.444099 16 1 0 0.401932 1.209868 2.300216 17 1 0 -0.027050 -1.368581 -1.955274 18 1 0 0.118825 1.280139 -1.945515 19 6 0 -1.446668 -1.096676 -0.203370 20 6 0 -1.319681 1.177505 -0.223061 21 8 0 -1.963896 -2.148020 0.123796 22 8 0 -1.775621 2.275512 0.053694 23 8 0 -2.052315 0.075522 0.255082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2463902 0.9027931 0.6840711 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9792013324 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.441558585313E-01 A.U. after 15 cycles Convg = 0.6249D-08 -V/T = 0.9991 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 -0.003787841 -0.006647618 -0.001841433 2 6 -0.004010592 -0.004014955 -0.002009208 3 6 -0.001684335 -0.001669887 -0.005185492 4 6 -0.011490590 -0.011291874 0.001598872 5 6 -0.011491475 0.017491017 0.001349754 6 6 -0.000968335 0.000030623 -0.006292312 7 1 -0.000007741 -0.000572683 -0.001170936 8 1 -0.001575008 -0.000846055 -0.001122630 9 1 -0.000627762 0.000794009 -0.001600034 10 1 -0.001332158 0.000919460 -0.000910567 11 1 0.001824583 0.001225630 -0.002149310 12 1 0.002807393 -0.000822297 -0.003596569 13 6 0.002673910 0.001185742 0.008034740 14 1 0.003473969 0.000744376 0.000698252 15 6 0.002811418 -0.002529344 0.008035129 16 1 0.003916021 -0.000554962 0.000256201 17 1 -0.003514643 0.004920805 0.002846544 18 1 -0.004721825 -0.003396311 0.000410050 19 6 0.006814300 0.003994321 -0.013926408 20 6 0.017840154 -0.003086877 -0.013709538 21 8 0.002448619 0.009649450 0.006982445 22 8 -0.004490350 -0.002390043 0.004487874 23 8 0.005092288 -0.003132525 0.018814577 ------------------------------------------------------------------- Cartesian Forces: Max 0.018814577 RMS 0.006058197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012450686 RMS 0.003149035 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05287 0.00501 0.01044 0.01247 0.01534 Eigenvalues --- 0.01674 0.01804 0.01842 0.02358 0.02806 Eigenvalues --- 0.02917 0.03272 0.03380 0.03589 0.03868 Eigenvalues --- 0.04142 0.04238 0.04863 0.05232 0.05302 Eigenvalues --- 0.05805 0.06366 0.07039 0.07231 0.07463 Eigenvalues --- 0.08043 0.08342 0.08642 0.09918 0.10203 Eigenvalues --- 0.10987 0.12307 0.13296 0.13945 0.15523 Eigenvalues --- 0.15877 0.15993 0.19074 0.21832 0.24567 Eigenvalues --- 0.25222 0.26315 0.27916 0.29628 0.30152 Eigenvalues --- 0.31438 0.31459 0.31642 0.31644 0.31662 Eigenvalues --- 0.31757 0.31761 0.34353 0.34401 0.35378 Eigenvalues --- 0.40306 0.41047 0.44391 0.46930 0.51848 Eigenvalues --- 0.67918 0.90269 0.962631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D7 D64 D38 1 0.53027 0.47917 -0.15797 0.15301 0.14765 D78 A11 D3 D89 D8 1 -0.14670 -0.14247 0.13383 -0.13047 -0.12666 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08873 -0.12219 0.00168 -0.05287 2 R2 -0.41343 0.47917 0.00036 0.00501 3 R3 0.01700 -0.01186 0.00004 0.01044 4 R4 0.01409 -0.02988 -0.01004 0.01247 5 R5 -0.41241 0.53027 0.00379 0.01534 6 R6 0.01800 -0.01756 -0.00011 0.01674 7 R7 0.01410 -0.02740 -0.00363 0.01804 8 R8 0.02651 0.01045 0.00497 0.01842 9 R9 0.00586 0.00418 -0.01415 0.02358 10 R10 -0.00045 0.00279 -0.00270 0.02806 11 R11 0.00550 0.00492 0.00191 0.02917 12 R12 0.00905 0.00296 0.00547 0.03272 13 R13 0.07122 -0.05254 0.00033 0.03380 14 R14 0.02916 0.00235 -0.00269 0.03589 15 R15 0.00851 0.00161 0.00268 0.03868 16 R16 0.06038 -0.04923 0.00197 0.04142 17 R17 -0.00043 0.00108 0.00361 0.04238 18 R18 -0.00311 0.00349 0.00075 0.04863 19 R19 0.16196 -0.10949 0.00156 0.05232 20 R20 -0.00237 0.00514 0.00088 0.05302 21 R21 -0.03543 0.08054 0.00155 0.05805 22 R22 -0.00268 0.00488 -0.00047 0.06366 23 R23 0.00181 -0.02423 0.00063 0.07039 24 R24 -0.00248 -0.03641 0.00002 0.07231 25 R25 0.00325 -0.00523 0.00190 0.07463 26 R26 -0.00509 -0.02760 0.00179 0.08043 27 A1 0.05370 -0.05466 0.00016 0.08342 28 A2 -0.06576 0.02799 0.00024 0.08642 29 A3 -0.01593 0.02646 0.00049 0.09918 30 A4 0.03272 0.04217 -0.00078 0.10203 31 A5 0.10453 -0.12623 0.00090 0.10987 32 A6 -0.00154 0.00139 -0.00198 0.12307 33 A7 -0.02526 0.02862 0.00062 0.13296 34 A8 -0.07358 0.02862 -0.00088 0.13945 35 A9 -0.01907 0.01282 -0.00190 0.15523 36 A10 0.08517 -0.00841 0.00049 0.15877 37 A11 0.12903 -0.14247 0.00055 0.15993 38 A12 0.01874 0.00347 -0.00146 0.19074 39 A13 -0.02348 0.01428 -0.00157 0.21832 40 A14 -0.02967 0.01426 0.00278 0.24567 41 A15 0.00869 -0.01780 -0.00024 0.25222 42 A16 0.00519 -0.00015 0.00594 0.26315 43 A17 -0.00328 -0.00985 0.00073 0.27916 44 A18 0.04751 -0.00285 0.00072 0.29628 45 A19 0.07069 -0.07569 -0.00101 0.30152 46 A20 0.03604 -0.01012 0.00245 0.31438 47 A21 0.04788 -0.05482 0.00190 0.31459 48 A22 -0.00793 0.00431 -0.00011 0.31642 49 A23 -0.04030 0.04809 -0.00002 0.31644 50 A24 -0.02273 0.01247 0.00197 0.31662 51 A25 0.04849 -0.04184 0.00023 0.31757 52 A26 0.06829 -0.07797 0.00010 0.31761 53 A27 0.03216 -0.02611 -0.00024 0.34353 54 A28 -0.00653 0.00441 -0.00007 0.34401 55 A29 -0.04291 0.04728 0.00045 0.35378 56 A30 -0.01990 0.01614 0.01588 0.40306 57 A31 -0.00344 0.01093 0.01481 0.41047 58 A32 -0.00205 0.00016 0.00198 0.44391 59 A33 0.00330 -0.00831 0.00741 0.46930 60 A34 -0.00799 0.01009 0.01690 0.51848 61 A35 0.00702 -0.01263 0.01338 0.67918 62 A36 0.00401 -0.00151 -0.00165 0.90269 63 A37 0.02525 -0.03172 0.01270 0.96263 64 A38 -0.00700 0.02396 0.000001000.00000 65 A39 -0.01943 0.01000 0.000001000.00000 66 A40 0.02967 -0.03706 0.000001000.00000 67 A41 -0.00992 0.00784 0.000001000.00000 68 A42 -0.01197 0.02382 0.000001000.00000 69 A43 0.02463 -0.03436 0.000001000.00000 70 A44 -0.00556 0.00359 0.000001000.00000 71 A45 0.01470 -0.03002 0.000001000.00000 72 A46 -0.00540 0.02532 0.000001000.00000 73 A47 0.00125 -0.00328 0.000001000.00000 74 A48 0.01679 -0.02414 0.000001000.00000 75 A49 -0.01046 0.02096 0.000001000.00000 76 A50 -0.03905 0.04832 0.000001000.00000 77 A51 0.00637 0.01144 0.000001000.00000 78 D1 0.00506 -0.01004 0.000001000.00000 79 D2 0.05520 0.02128 0.000001000.00000 80 D3 -0.12272 0.13383 0.000001000.00000 81 D4 -0.04813 -0.03543 0.000001000.00000 82 D5 0.00201 -0.00411 0.000001000.00000 83 D6 -0.17591 0.10844 0.000001000.00000 84 D7 0.13232 -0.15797 0.000001000.00000 85 D8 0.18245 -0.12666 0.000001000.00000 86 D9 0.00454 -0.01410 0.000001000.00000 87 D10 0.01013 -0.00231 0.000001000.00000 88 D11 -0.00457 0.01496 0.000001000.00000 89 D12 -0.01338 0.02907 0.000001000.00000 90 D13 -0.02965 0.02758 0.000001000.00000 91 D14 -0.04435 0.04485 0.000001000.00000 92 D15 -0.05316 0.05896 0.000001000.00000 93 D16 -0.01202 0.01550 0.000001000.00000 94 D17 -0.02673 0.03277 0.000001000.00000 95 D18 -0.03554 0.04688 0.000001000.00000 96 D19 0.01819 0.01922 0.000001000.00000 97 D20 -0.01819 0.02877 0.000001000.00000 98 D21 0.10689 -0.07615 0.000001000.00000 99 D22 0.07051 -0.06660 0.000001000.00000 100 D23 0.21598 -0.10963 0.000001000.00000 101 D24 0.17960 -0.10008 0.000001000.00000 102 D25 -0.01485 0.02385 0.000001000.00000 103 D26 -0.00005 0.00823 0.000001000.00000 104 D27 0.00321 0.00000 0.000001000.00000 105 D28 0.03440 -0.01437 0.000001000.00000 106 D29 0.04920 -0.02999 0.000001000.00000 107 D30 0.05246 -0.03822 0.000001000.00000 108 D31 0.00802 -0.01007 0.000001000.00000 109 D32 0.02282 -0.02569 0.000001000.00000 110 D33 0.02608 -0.03393 0.000001000.00000 111 D34 -0.03700 0.03433 0.000001000.00000 112 D35 0.01026 -0.00480 0.000001000.00000 113 D36 -0.05187 0.05069 0.000001000.00000 114 D37 -0.00461 0.01156 0.000001000.00000 115 D38 -0.23079 0.14765 0.000001000.00000 116 D39 -0.18353 0.10852 0.000001000.00000 117 D40 0.02391 -0.01798 0.000001000.00000 118 D41 -0.05259 0.03247 0.000001000.00000 119 D42 0.11279 -0.11638 0.000001000.00000 120 D43 -0.01019 0.00378 0.000001000.00000 121 D44 -0.08669 0.05423 0.000001000.00000 122 D45 0.07869 -0.09462 0.000001000.00000 123 D46 0.03584 -0.00235 0.000001000.00000 124 D47 -0.04065 0.04810 0.000001000.00000 125 D48 0.12472 -0.10075 0.000001000.00000 126 D49 -0.00006 0.00680 0.000001000.00000 127 D50 -0.01458 0.02807 0.000001000.00000 128 D51 -0.00896 0.02144 0.000001000.00000 129 D52 0.05270 -0.02263 0.000001000.00000 130 D53 0.03818 -0.00136 0.000001000.00000 131 D54 0.04380 -0.00800 0.000001000.00000 132 D55 -0.00586 -0.01328 0.000001000.00000 133 D56 -0.02037 0.00800 0.000001000.00000 134 D57 -0.01476 0.00136 0.000001000.00000 135 D58 0.03328 -0.01632 0.000001000.00000 136 D59 0.05812 -0.01736 0.000001000.00000 137 D60 0.02701 -0.01024 0.000001000.00000 138 D61 -0.02131 0.01372 0.000001000.00000 139 D62 -0.05218 0.04480 0.000001000.00000 140 D63 -0.12162 0.12194 0.000001000.00000 141 D64 -0.15249 0.15301 0.000001000.00000 142 D65 0.04463 -0.02927 0.000001000.00000 143 D66 0.01376 0.00181 0.000001000.00000 144 D67 -0.05901 0.06165 0.000001000.00000 145 D68 -0.04773 0.04578 0.000001000.00000 146 D69 -0.05226 0.04940 0.000001000.00000 147 D70 0.04166 -0.04693 0.000001000.00000 148 D71 0.05294 -0.06280 0.000001000.00000 149 D72 0.04841 -0.05918 0.000001000.00000 150 D73 -0.11513 0.10547 0.000001000.00000 151 D74 -0.10385 0.08960 0.000001000.00000 152 D75 -0.10838 0.09322 0.000001000.00000 153 D76 0.08678 -0.09618 0.000001000.00000 154 D77 0.05365 -0.06379 0.000001000.00000 155 D78 0.15038 -0.14670 0.000001000.00000 156 D79 0.11726 -0.11431 0.000001000.00000 157 D80 -0.00833 0.00802 0.000001000.00000 158 D81 -0.04146 0.04042 0.000001000.00000 159 D82 0.06612 -0.03527 0.000001000.00000 160 D83 -0.00001 -0.00181 0.000001000.00000 161 D84 0.02826 -0.02892 0.000001000.00000 162 D85 -0.03027 0.02600 0.000001000.00000 163 D86 -0.00200 -0.00110 0.000001000.00000 164 D87 0.02391 -0.03212 0.000001000.00000 165 D88 -0.00497 -0.02344 0.000001000.00000 166 D89 0.10987 -0.13047 0.000001000.00000 167 D90 0.05743 -0.08497 0.000001000.00000 168 D91 -0.02075 0.02362 0.000001000.00000 169 D92 0.01660 -0.00865 0.000001000.00000 RFO step: Lambda0=5.363483490D-05 Lambda=-1.47108599D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.04749655 RMS(Int)= 0.00190845 Iteration 2 RMS(Cart)= 0.00169229 RMS(Int)= 0.00101307 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00101306 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63455 0.00747 0.00000 0.01956 0.02048 2.65503 R2 4.11380 0.00466 0.00000 0.01404 0.01440 4.12821 R3 2.05849 0.00169 0.00000 0.00770 0.00770 2.06620 R4 2.80315 0.01102 0.00000 0.02598 0.02645 2.82960 R5 4.22554 0.00181 0.00000 -0.03729 -0.03722 4.18832 R6 2.05481 0.00302 0.00000 0.01112 0.01112 2.06593 R7 2.79395 0.00723 0.00000 0.02447 0.02650 2.82045 R8 2.80382 0.00609 0.00000 0.02688 0.02783 2.83165 R9 2.86715 0.00859 0.00000 0.02913 0.02878 2.89592 R10 2.11600 0.00130 0.00000 0.00400 0.00400 2.12000 R11 2.12763 -0.00174 0.00000 -0.00023 0.00075 2.12838 R12 2.08089 0.00142 0.00000 0.00412 0.00412 2.08501 R13 2.60415 0.01159 0.00000 0.04144 0.04168 2.64583 R14 2.80281 0.00912 0.00000 0.03604 0.03666 2.83948 R15 2.08293 0.00157 0.00000 0.00445 0.00445 2.08738 R16 2.60461 0.01245 0.00000 0.04396 0.04407 2.64868 R17 2.11591 0.00171 0.00000 0.00685 0.00685 2.12275 R18 2.12591 0.00115 0.00000 0.00580 0.00580 2.13171 R19 9.93327 0.00404 0.00000 0.14801 0.14640 10.07967 R20 2.07472 0.00212 0.00000 0.00724 0.00724 2.08196 R21 2.64515 0.00929 0.00000 0.01634 0.01670 2.66185 R22 2.07591 0.00181 0.00000 0.00615 0.00615 2.08206 R23 2.29886 0.01152 0.00000 0.01312 0.01312 2.31198 R24 2.63956 0.01188 0.00000 0.02972 0.02906 2.66862 R25 2.30678 -0.00092 0.00000 0.00125 0.00200 2.30878 R26 2.65891 0.00949 0.00000 0.01069 0.00980 2.66870 A1 1.83659 0.00155 0.00000 0.03881 0.03874 1.87533 A2 2.17387 0.00133 0.00000 0.05326 0.05374 2.22761 A3 1.86354 0.00057 0.00000 0.00014 -0.00190 1.86164 A4 1.66740 -0.00394 0.00000 -0.11480 -0.11451 1.55289 A5 1.61552 0.00216 0.00000 0.07683 0.07715 1.69267 A6 2.15095 -0.00160 0.00000 -0.04832 -0.04704 2.10391 A7 1.89931 0.00068 0.00000 -0.01790 -0.01800 1.88130 A8 2.20079 0.00136 0.00000 0.02366 0.02099 2.22178 A9 1.88401 -0.00085 0.00000 -0.00704 -0.00670 1.87732 A10 1.62964 -0.00315 0.00000 -0.08034 -0.08009 1.54955 A11 1.54637 0.00150 0.00000 0.09701 0.09822 1.64459 A12 2.11999 0.00005 0.00000 -0.00984 -0.00803 2.11196 A13 1.97765 0.00146 0.00000 0.00809 0.00708 1.98473 A14 1.93236 -0.00014 0.00000 -0.00453 -0.00416 1.92820 A15 1.85586 -0.00140 0.00000 -0.00042 0.00046 1.85632 A16 1.92518 -0.00062 0.00000 -0.00289 -0.00246 1.92272 A17 1.89963 0.00024 0.00000 0.00122 0.00046 1.90009 A18 1.86839 0.00039 0.00000 -0.00178 -0.00166 1.86673 A19 1.62279 -0.00164 0.00000 -0.01526 -0.01478 1.60801 A20 1.76020 -0.00118 0.00000 -0.04927 -0.04888 1.71132 A21 1.73701 -0.00085 0.00000 -0.01871 -0.01895 1.71806 A22 2.03288 -0.00014 0.00000 -0.00253 -0.00404 2.02884 A23 2.07388 0.00153 0.00000 0.01707 0.01606 2.08994 A24 2.08099 0.00030 0.00000 0.02345 0.02206 2.10305 A25 1.66779 -0.00215 0.00000 -0.04081 -0.04034 1.62745 A26 1.69902 0.00079 0.00000 0.01013 0.00998 1.70899 A27 1.76265 -0.00224 0.00000 -0.04330 -0.04301 1.71964 A28 2.02258 0.00054 0.00000 0.00400 0.00287 2.02545 A29 2.08023 0.00103 0.00000 0.01191 0.01014 2.09037 A30 2.08046 0.00014 0.00000 0.01894 0.01861 2.09907 A31 1.97593 -0.00005 0.00000 0.00720 0.00816 1.98409 A32 1.92104 -0.00022 0.00000 -0.00266 -0.00282 1.91822 A33 1.90156 0.00036 0.00000 0.00107 0.00054 1.90210 A34 1.92344 0.00047 0.00000 -0.00261 -0.00294 1.92050 A35 1.86556 0.00002 0.00000 0.00996 0.00966 1.87521 A36 1.87258 -0.00063 0.00000 -0.01375 -0.01359 1.85899 A37 0.71168 0.00098 0.00000 -0.01544 -0.01611 0.69557 A38 2.11877 0.00029 0.00000 -0.00240 -0.00306 2.11570 A39 2.05538 -0.00047 0.00000 0.00917 0.00895 2.06434 A40 2.10294 0.00006 0.00000 -0.01268 -0.01320 2.08974 A41 2.05970 -0.00053 0.00000 0.00696 0.00692 2.06662 A42 2.11738 0.00031 0.00000 -0.00061 -0.00117 2.11621 A43 2.10116 0.00012 0.00000 -0.01130 -0.01192 2.08924 A44 2.34185 0.00151 0.00000 -0.00532 -0.00707 2.33478 A45 1.89395 0.00050 0.00000 0.01031 0.00943 1.90337 A46 2.04052 -0.00150 0.00000 0.00597 0.00423 2.04475 A47 2.36795 -0.00225 0.00000 -0.01998 -0.02358 2.34437 A48 1.88017 0.00365 0.00000 0.02046 0.01759 1.89776 A49 2.01856 -0.00057 0.00000 0.02420 0.02147 2.04003 A50 0.95636 0.00233 0.00000 0.02391 0.02358 0.97994 A51 1.89648 -0.00336 0.00000 -0.01072 -0.01179 1.88469 D1 -0.04395 -0.00070 0.00000 0.00189 0.00184 -0.04211 D2 1.85830 -0.00362 0.00000 -0.11045 -0.11150 1.74680 D3 -1.69811 -0.00230 0.00000 -0.09726 -0.09860 -1.79671 D4 -1.92873 0.00254 0.00000 0.09438 0.09540 -1.83333 D5 -0.02648 -0.00038 0.00000 -0.01796 -0.01794 -0.04442 D6 2.70030 0.00094 0.00000 -0.00477 -0.00504 2.69525 D7 1.65767 0.00236 0.00000 0.09892 0.10012 1.75779 D8 -2.72327 -0.00056 0.00000 -0.01342 -0.01322 -2.73649 D9 0.00350 0.00076 0.00000 -0.00023 -0.00032 0.00318 D10 -1.08387 0.00109 0.00000 0.00207 0.00179 -1.08208 D11 -3.12682 0.00081 0.00000 0.00415 0.00496 -3.12186 D12 1.03149 0.00103 0.00000 -0.00717 -0.00599 1.02550 D13 1.15179 0.00140 0.00000 0.02474 0.02432 1.17611 D14 -0.89116 0.00113 0.00000 0.02681 0.02749 -0.86368 D15 -3.01603 0.00134 0.00000 0.01549 0.01653 -2.99950 D16 -2.97150 -0.00037 0.00000 -0.02650 -0.02971 -3.00121 D17 1.26873 -0.00064 0.00000 -0.02443 -0.02654 1.24219 D18 -0.85614 -0.00043 0.00000 -0.03575 -0.03749 -0.89363 D19 3.07013 0.00174 0.00000 0.04268 0.04180 3.11193 D20 0.06269 -0.00315 0.00000 -0.06470 -0.06507 -0.00238 D21 -1.35001 0.00417 0.00000 0.10880 0.10925 -1.24076 D22 1.92574 -0.00072 0.00000 0.00142 0.00238 1.92812 D23 0.36606 0.00065 0.00000 0.01517 0.01533 0.38139 D24 -2.64137 -0.00424 0.00000 -0.09222 -0.09155 -2.73292 D25 1.15425 0.00046 0.00000 0.00016 0.00019 1.15445 D26 -3.07504 -0.00027 0.00000 -0.01401 -0.01371 -3.08875 D27 -0.93813 -0.00061 0.00000 -0.01102 -0.01042 -0.94855 D28 -1.11571 0.00026 0.00000 0.02000 0.01817 -1.09755 D29 0.93818 -0.00047 0.00000 0.00583 0.00427 0.94245 D30 3.07508 -0.00082 0.00000 0.00882 0.00755 3.08264 D31 3.04793 0.00015 0.00000 0.02519 0.02581 3.07374 D32 -1.18136 -0.00058 0.00000 0.01102 0.01191 -1.16945 D33 0.95554 -0.00092 0.00000 0.01402 0.01520 0.97074 D34 -2.99793 -0.00375 0.00000 -0.09709 -0.09459 -3.09252 D35 -0.06779 0.00172 0.00000 0.06360 0.06478 -0.00300 D36 1.37675 -0.00490 0.00000 -0.11006 -0.10886 1.26790 D37 -1.97628 0.00057 0.00000 0.05064 0.05051 -1.92577 D38 -0.24808 -0.00212 0.00000 -0.07511 -0.07439 -0.32248 D39 2.68207 0.00335 0.00000 0.08559 0.08498 2.76704 D40 -1.17133 -0.00037 0.00000 -0.02037 -0.02004 -1.19137 D41 -2.98093 0.00185 0.00000 0.04380 0.04324 -2.93769 D42 0.61896 -0.00202 0.00000 -0.04775 -0.04798 0.57098 D43 1.00225 -0.00019 0.00000 -0.02163 -0.02124 0.98101 D44 -0.80735 0.00203 0.00000 0.04253 0.04204 -0.76531 D45 2.79254 -0.00184 0.00000 -0.04902 -0.04918 2.74336 D46 3.02586 -0.00059 0.00000 -0.02629 -0.02506 3.00081 D47 1.21626 0.00163 0.00000 0.03787 0.03822 1.25448 D48 -1.46703 -0.00224 0.00000 -0.05368 -0.05300 -1.52003 D49 -0.01579 0.00002 0.00000 -0.00348 -0.00348 -0.01927 D50 2.14547 0.00044 0.00000 -0.00368 -0.00355 2.14192 D51 -2.08892 -0.00023 0.00000 -0.02123 -0.02125 -2.11017 D52 -2.19326 -0.00041 0.00000 -0.00130 -0.00134 -2.19460 D53 -0.03199 0.00001 0.00000 -0.00150 -0.00141 -0.03341 D54 2.01680 -0.00066 0.00000 -0.01905 -0.01911 1.99769 D55 2.04495 -0.00067 0.00000 0.00180 0.00180 2.04676 D56 -2.07697 -0.00025 0.00000 0.00160 0.00174 -2.07523 D57 -0.02817 -0.00092 0.00000 -0.01595 -0.01596 -0.04414 D58 -0.24342 -0.00037 0.00000 -0.03774 -0.03876 -0.28218 D59 -2.37956 -0.00143 0.00000 -0.04787 -0.04778 -2.42733 D60 1.82284 -0.00105 0.00000 -0.04409 -0.04417 1.77867 D61 1.08766 0.00060 0.00000 0.03126 0.03122 1.11888 D62 -1.94750 0.00167 0.00000 0.08494 0.08499 -1.86251 D63 -0.63620 0.00262 0.00000 0.05566 0.05585 -0.58035 D64 2.61182 0.00369 0.00000 0.10934 0.10962 2.72144 D65 2.97644 -0.00126 0.00000 -0.03153 -0.03233 2.94410 D66 -0.05873 -0.00019 0.00000 0.02215 0.02144 -0.03729 D67 1.25029 -0.00141 0.00000 -0.02007 -0.01974 1.23055 D68 -0.90966 -0.00145 0.00000 -0.01985 -0.01975 -0.92940 D69 -2.93908 -0.00097 0.00000 -0.00777 -0.00748 -2.94656 D70 3.01226 -0.00152 0.00000 -0.02881 -0.02860 2.98366 D71 0.85232 -0.00156 0.00000 -0.02859 -0.02861 0.82371 D72 -1.17711 -0.00108 0.00000 -0.01651 -0.01634 -1.19345 D73 -0.59784 0.00226 0.00000 0.05253 0.05261 -0.54523 D74 -2.75779 0.00222 0.00000 0.05275 0.05261 -2.70519 D75 1.49597 0.00270 0.00000 0.06483 0.06487 1.56084 D76 1.86562 -0.00032 0.00000 -0.03555 -0.03616 1.82946 D77 -1.15812 0.00083 0.00000 0.02217 0.02166 -1.13647 D78 -2.62341 -0.00393 0.00000 -0.10699 -0.10720 -2.73061 D79 0.63603 -0.00278 0.00000 -0.04926 -0.04938 0.58665 D80 0.03410 0.00009 0.00000 -0.02703 -0.02687 0.00723 D81 -2.98965 0.00125 0.00000 0.03070 0.03095 -2.95870 D82 0.48082 0.00008 0.00000 -0.03743 -0.04022 0.44059 D83 -0.00404 -0.00008 0.00000 -0.00739 -0.00767 -0.01170 D84 3.03216 -0.00112 0.00000 -0.05988 -0.05992 2.97223 D85 -3.02890 0.00105 0.00000 0.04908 0.04858 -2.98032 D86 0.00729 0.00001 0.00000 -0.00341 -0.00367 0.00361 D87 -0.10620 0.00459 0.00000 0.10664 0.10670 0.00050 D88 -3.14000 0.00043 0.00000 0.02143 0.02105 -3.11895 D89 -0.90808 0.00559 0.00000 0.14952 0.14634 -0.76174 D90 2.45714 -0.00053 0.00000 -0.01959 -0.02199 2.43515 D91 0.10758 -0.00390 0.00000 -0.10549 -0.10611 0.00148 D92 3.08576 -0.00004 0.00000 0.01266 0.01554 3.10130 Item Value Threshold Converged? Maximum Force 0.012451 0.000450 NO RMS Force 0.003149 0.000300 NO Maximum Displacement 0.210860 0.001800 NO RMS Displacement 0.047543 0.001200 NO Predicted change in Energy=-9.662850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413182 0.766616 -1.059094 2 6 0 0.406775 -0.637647 -1.103597 3 6 0 -2.279218 -0.756339 -0.683995 4 6 0 -1.231665 -1.349284 0.208407 5 6 0 -1.252789 1.389395 0.209354 6 6 0 -2.283111 0.776064 -0.696198 7 1 0 -2.173998 -1.151107 -1.728812 8 1 0 -3.271211 -1.119977 -0.293814 9 1 0 -2.144494 1.150526 -1.746149 10 1 0 -3.293966 1.143145 -0.355724 11 1 0 -1.114334 2.481387 0.117122 12 1 0 -1.055876 -2.433228 0.101062 13 6 0 -0.877343 0.726536 1.385875 14 1 0 -0.446592 1.275849 2.238230 15 6 0 -0.859851 -0.681942 1.381744 16 1 0 -0.418465 -1.224961 2.232758 17 1 0 0.061825 1.460534 -1.827543 18 1 0 0.012924 -1.273386 -1.901030 19 6 0 1.512652 1.161517 -0.122447 20 6 0 1.490492 -1.121855 -0.198772 21 8 0 1.961118 2.236868 0.250808 22 8 0 1.933226 -2.223470 0.089517 23 8 0 2.136156 -0.004175 0.374174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404983 0.000000 3 C 3.115944 2.721159 0.000000 4 C 2.964643 2.216363 1.498443 0.000000 5 C 2.184553 2.930340 2.540827 2.738761 0.000000 6 C 2.720622 3.065949 1.532456 2.537904 1.502586 7 H 3.289329 2.704611 1.121854 2.163349 3.325547 8 H 4.209471 3.796837 1.126289 2.112950 3.259472 9 H 2.676030 3.181101 2.186882 3.301907 2.162449 10 H 3.792025 4.174448 2.178420 3.283829 2.132219 11 H 2.580160 3.678627 3.532932 3.833554 1.104591 12 H 3.707168 2.610490 2.219197 1.103340 3.829223 13 C 2.764947 3.115674 2.906636 2.412676 1.401622 14 H 3.445413 3.944301 4.003462 3.409963 2.186135 15 C 3.110726 2.789842 2.507472 1.400111 2.412330 16 H 3.936281 3.486721 3.491341 2.185120 3.409563 17 H 1.093384 2.246208 3.420922 3.703145 2.425329 18 H 2.242916 1.093244 2.646210 2.450405 3.625762 19 C 1.497360 2.328650 4.286232 3.734281 2.794581 20 C 2.338177 1.492518 3.818345 2.761821 3.741461 21 O 2.504713 3.537405 5.273859 4.801682 3.324023 22 O 3.545484 2.503679 4.527193 3.285554 4.818490 23 O 2.370024 2.361325 4.602282 3.630292 3.667990 6 7 8 9 10 6 C 0.000000 7 H 2.189107 0.000000 8 H 2.175598 1.806673 0.000000 9 H 1.123313 2.301887 2.921293 0.000000 10 H 1.128051 2.898843 2.264083 1.804057 0.000000 11 H 2.221633 4.210151 4.217915 2.510816 2.601013 12 H 3.527221 2.498493 2.605430 4.176190 4.243600 13 C 2.512701 3.861105 3.458550 3.405144 3.007789 14 H 3.497636 4.960995 4.486614 4.332880 3.854057 15 C 2.910205 3.409201 2.968842 3.846031 3.503520 16 H 4.007467 4.333750 3.812184 4.945080 4.536152 17 H 2.692056 3.439378 4.485588 2.229478 3.678087 18 H 3.305094 2.197097 3.659538 3.248659 4.377570 19 C 3.858184 4.638968 5.302823 4.001405 4.812311 20 C 4.253189 3.971192 4.762652 4.557544 5.295838 21 O 4.587401 5.700566 6.240376 4.692976 5.401854 22 O 5.233742 4.617961 5.333929 5.601902 6.233448 23 O 4.613502 4.931068 5.561551 4.914577 5.597797 11 12 13 14 15 11 H 0.000000 12 H 4.914988 0.000000 13 C 2.178394 3.415659 0.000000 14 H 2.529487 4.323883 1.101727 0.000000 15 C 3.416237 2.178434 1.408592 2.176534 0.000000 16 H 4.324022 2.531863 2.176263 2.500975 1.101779 17 H 2.491428 4.486664 3.427367 4.101599 3.967267 18 H 4.409305 2.548713 3.949178 4.882953 3.447919 19 C 2.949662 4.423740 2.859427 3.069936 3.360015 20 C 4.457382 2.879859 3.396218 3.929409 2.866298 21 O 3.088052 5.561877 3.409743 3.266569 4.213827 22 O 5.605717 2.996474 4.275790 4.746129 3.442011 23 O 4.099973 4.020443 3.261696 3.432748 3.232743 16 17 18 19 20 16 H 0.000000 17 H 4.891688 0.000000 18 H 4.156518 2.735345 0.000000 19 C 3.869300 2.258686 3.367684 0.000000 20 C 3.093071 3.370863 2.259171 2.284754 0.000000 21 O 4.644869 2.920540 4.554970 1.223447 3.421203 22 O 3.334809 4.555123 2.924465 3.417594 1.221753 23 O 3.386849 3.360920 3.360888 1.412170 1.412217 21 22 23 21 O 0.000000 22 O 4.463341 0.000000 23 O 2.251251 2.246661 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295147 -0.711146 -1.087405 2 6 0 -0.281536 0.693770 -1.088196 3 6 0 2.370496 0.786012 -0.485762 4 6 0 1.267080 1.356797 0.352099 5 6 0 1.279854 -1.380712 0.270287 6 6 0 2.370592 -0.745308 -0.544769 7 1 0 2.336978 1.212954 -1.522657 8 1 0 3.335089 1.132564 -0.018869 9 1 0 2.301782 -1.086903 -1.612669 10 1 0 3.355148 -1.127708 -0.148641 11 1 0 1.144632 -2.468671 0.135448 12 1 0 1.102171 2.444384 0.266561 13 6 0 0.828121 -0.752108 1.438764 14 1 0 0.339364 -1.324942 2.242989 15 6 0 0.815183 0.655913 1.476759 16 1 0 0.319192 1.174985 2.312507 17 1 0 0.105012 -1.383104 -1.851496 18 1 0 0.166970 1.351503 -1.837470 19 6 0 -1.456309 -1.128820 -0.239268 20 6 0 -1.422197 1.155675 -0.243716 21 8 0 -1.932098 -2.212758 0.069808 22 8 0 -1.880002 2.250226 0.047920 23 8 0 -2.108295 0.024345 0.249965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2304056 0.8756640 0.6632015 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7146527501 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501128831571E-01 A.U. after 15 cycles Convg = 0.5698D-08 -V/T = 0.9989 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 0.009027632 -0.009551507 0.003522574 2 6 0.004190135 0.006711741 0.002561621 3 6 0.004585482 0.004298952 0.006459012 4 6 -0.005008117 0.010730480 0.010920384 5 6 -0.008465817 -0.010233205 0.011297306 6 6 0.005959626 -0.002686246 0.005305249 7 1 -0.000058688 0.000521313 0.000847003 8 1 -0.000372704 0.000405723 -0.001150322 9 1 -0.000002902 -0.000550738 0.001322620 10 1 0.001965454 -0.000793872 -0.000238646 11 1 0.000342893 -0.002743374 0.000276218 12 1 0.000484671 0.002016940 0.000356815 13 6 -0.003350742 0.000840861 -0.016524794 14 1 -0.000430104 0.000012179 -0.001780288 15 6 -0.004314112 -0.001180230 -0.015216134 16 1 -0.000053348 0.000024628 -0.001954779 17 1 -0.000739971 -0.001412290 0.001288250 18 1 0.000022032 0.001061365 0.001564391 19 6 0.000488250 0.001755504 -0.002801661 20 6 0.001237460 0.002879562 -0.005946228 21 8 -0.001408245 -0.008242765 -0.000624828 22 8 -0.001103700 0.004183688 0.001248848 23 8 -0.002995185 0.001951292 -0.000732611 ------------------------------------------------------------------- Cartesian Forces: Max 0.016524794 RMS 0.004968067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019733771 RMS 0.003030865 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05156 0.00494 0.00958 0.01165 0.01472 Eigenvalues --- 0.01663 0.01714 0.01824 0.02207 0.02699 Eigenvalues --- 0.02891 0.03248 0.03362 0.03565 0.03860 Eigenvalues --- 0.04130 0.04331 0.04781 0.05141 0.05214 Eigenvalues --- 0.05771 0.06413 0.07137 0.07387 0.07508 Eigenvalues --- 0.07831 0.08461 0.08714 0.09793 0.10528 Eigenvalues --- 0.10922 0.12601 0.13435 0.14246 0.15604 Eigenvalues --- 0.15835 0.15955 0.19553 0.21865 0.24746 Eigenvalues --- 0.25445 0.26409 0.27984 0.29726 0.30115 Eigenvalues --- 0.31447 0.31465 0.31642 0.31645 0.31671 Eigenvalues --- 0.31757 0.31761 0.34361 0.34401 0.35477 Eigenvalues --- 0.40493 0.43426 0.44528 0.46984 0.52794 Eigenvalues --- 0.68010 0.90748 0.964351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D7 1 0.52033 0.47907 0.17997 -0.17152 -0.13704 D63 D38 D8 D42 D79 1 0.13547 0.13341 -0.13132 -0.12873 -0.12585 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08731 -0.12294 0.00564 -0.05156 2 R2 -0.41115 0.47907 0.00032 0.00494 3 R3 0.01463 -0.01121 0.00458 0.00958 4 R4 0.00797 -0.02714 -0.00344 0.01165 5 R5 -0.39282 0.52033 0.00098 0.01472 6 R6 0.01472 -0.01680 -0.00012 0.01663 7 R7 0.01136 -0.02686 0.00247 0.01714 8 R8 0.01934 0.01223 0.00045 0.01824 9 R9 -0.00497 0.00670 -0.00302 0.02207 10 R10 -0.00149 0.00293 -0.00053 0.02699 11 R11 0.00751 0.00457 0.00043 0.02891 12 R12 0.00779 0.00301 0.00115 0.03248 13 R13 0.05984 -0.05061 0.00007 0.03362 14 R14 0.01839 0.00466 -0.00044 0.03565 15 R15 0.00717 0.00159 0.00072 0.03860 16 R16 0.04654 -0.04672 0.00036 0.04130 17 R17 -0.00221 0.00155 0.00010 0.04331 18 R18 -0.00455 0.00389 -0.00064 0.04781 19 R19 0.12259 -0.06699 -0.00006 0.05141 20 R20 -0.00420 0.00562 0.00130 0.05214 21 R21 -0.03930 0.08078 0.00092 0.05771 22 R22 -0.00423 0.00526 0.00058 0.06413 23 R23 -0.00164 -0.02389 0.00144 0.07137 24 R24 -0.01101 -0.03444 -0.00086 0.07387 25 R25 0.00493 -0.00524 -0.00127 0.07508 26 R26 -0.01035 -0.02868 0.00098 0.07831 27 A1 0.04449 -0.04947 0.00032 0.08461 28 A2 -0.07795 0.03692 -0.00087 0.08714 29 A3 -0.01869 0.02834 -0.00077 0.09793 30 A4 0.06037 0.01979 0.00074 0.10528 31 A5 0.07943 -0.10814 -0.00211 0.10922 32 A6 0.01656 -0.01015 -0.00304 0.12601 33 A7 -0.02122 0.02425 0.00183 0.13435 34 A8 -0.07666 0.03239 0.00088 0.14246 35 A9 -0.01654 0.01113 -0.00155 0.15604 36 A10 0.10305 -0.02296 0.00194 0.15835 37 A11 0.10148 -0.12148 -0.00034 0.15955 38 A12 0.02143 0.00079 0.00055 0.19553 39 A13 -0.02540 0.01523 -0.00096 0.21865 40 A14 -0.02958 0.01359 -0.00169 0.24746 41 A15 0.00945 -0.01649 -0.00476 0.25445 42 A16 0.00582 -0.00047 0.00048 0.26409 43 A17 -0.00352 -0.00977 -0.00306 0.27984 44 A18 0.04867 -0.00426 -0.00098 0.29726 45 A19 0.07357 -0.07869 -0.00114 0.30115 46 A20 0.04722 -0.01985 -0.00095 0.31447 47 A21 0.04964 -0.05715 -0.00085 0.31465 48 A22 -0.00215 0.00020 0.00004 0.31642 49 A23 -0.03762 0.04552 -0.00066 0.31645 50 A24 -0.02325 0.01213 -0.00118 0.31671 51 A25 0.05718 -0.04836 -0.00029 0.31757 52 A26 0.06441 -0.07766 0.00020 0.31761 53 A27 0.03973 -0.03100 0.00154 0.34361 54 A28 -0.00526 0.00218 -0.00012 0.34401 55 A29 -0.03770 0.04389 -0.00514 0.35477 56 A30 -0.01991 0.01512 -0.00370 0.40493 57 A31 -0.00375 0.01152 -0.02916 0.43426 58 A32 -0.00222 0.00040 -0.00361 0.44528 59 A33 0.00303 -0.00851 -0.00328 0.46984 60 A34 -0.00794 0.00946 -0.01897 0.52794 61 A35 0.00420 -0.01032 -0.00570 0.68010 62 A36 0.00778 -0.00405 -0.00309 0.90748 63 A37 0.02503 -0.03420 -0.00858 0.96435 64 A38 -0.00448 0.02182 0.000001000.00000 65 A39 -0.02244 0.01198 0.000001000.00000 66 A40 0.03384 -0.04020 0.000001000.00000 67 A41 -0.01045 0.00869 0.000001000.00000 68 A42 -0.01105 0.02284 0.000001000.00000 69 A43 0.02746 -0.03727 0.000001000.00000 70 A44 -0.00568 0.00442 0.000001000.00000 71 A45 0.01443 -0.03034 0.000001000.00000 72 A46 -0.00859 0.02607 0.000001000.00000 73 A47 0.00534 -0.00605 0.000001000.00000 74 A48 0.01112 -0.02108 0.000001000.00000 75 A49 -0.01627 0.02668 0.000001000.00000 76 A50 -0.04516 0.05110 0.000001000.00000 77 A51 0.00966 0.01200 0.000001000.00000 78 D1 0.00388 -0.00873 0.000001000.00000 79 D2 0.08699 -0.00301 0.000001000.00000 80 D3 -0.09504 0.11348 0.000001000.00000 81 D4 -0.07771 -0.01127 0.000001000.00000 82 D5 0.00540 -0.00555 0.000001000.00000 83 D6 -0.17663 0.11094 0.000001000.00000 84 D7 0.10205 -0.13704 0.000001000.00000 85 D8 0.18516 -0.13132 0.000001000.00000 86 D9 0.00314 -0.01483 0.000001000.00000 87 D10 0.01159 -0.00422 0.000001000.00000 88 D11 -0.00225 0.01290 0.000001000.00000 89 D12 -0.00890 0.02580 0.000001000.00000 90 D13 -0.03803 0.03158 0.000001000.00000 91 D14 -0.05187 0.04870 0.000001000.00000 92 D15 -0.05852 0.06160 0.000001000.00000 93 D16 -0.00926 0.01835 0.000001000.00000 94 D17 -0.02309 0.03547 0.000001000.00000 95 D18 -0.02975 0.04837 0.000001000.00000 96 D19 0.00900 0.02581 0.000001000.00000 97 D20 0.00104 0.01855 0.000001000.00000 98 D21 0.08119 -0.05988 0.000001000.00000 99 D22 0.07323 -0.06714 0.000001000.00000 100 D23 0.20186 -0.10283 0.000001000.00000 101 D24 0.19390 -0.11010 0.000001000.00000 102 D25 -0.01264 0.02181 0.000001000.00000 103 D26 0.00358 0.00579 0.000001000.00000 104 D27 0.00494 -0.00186 0.000001000.00000 105 D28 0.03397 -0.00959 0.000001000.00000 106 D29 0.05020 -0.02560 0.000001000.00000 107 D30 0.05155 -0.03325 0.000001000.00000 108 D31 0.00291 -0.00631 0.000001000.00000 109 D32 0.01914 -0.02232 0.000001000.00000 110 D33 0.02050 -0.02998 0.000001000.00000 111 D34 -0.01089 0.01720 0.000001000.00000 112 D35 -0.00639 0.00662 0.000001000.00000 113 D36 -0.02200 0.03342 0.000001000.00000 114 D37 -0.01749 0.02283 0.000001000.00000 115 D38 -0.20553 0.13341 0.000001000.00000 116 D39 -0.20102 0.12283 0.000001000.00000 117 D40 0.02905 -0.02277 0.000001000.00000 118 D41 -0.06099 0.03940 0.000001000.00000 119 D42 0.12446 -0.12873 0.000001000.00000 120 D43 -0.00574 -0.00117 0.000001000.00000 121 D44 -0.09577 0.06100 0.000001000.00000 122 D45 0.08967 -0.10714 0.000001000.00000 123 D46 0.04204 -0.00850 0.000001000.00000 124 D47 -0.04800 0.05367 0.000001000.00000 125 D48 0.13744 -0.11447 0.000001000.00000 126 D49 0.00063 0.00612 0.000001000.00000 127 D50 -0.01424 0.02727 0.000001000.00000 128 D51 -0.00439 0.01773 0.000001000.00000 129 D52 0.05428 -0.02294 0.000001000.00000 130 D53 0.03941 -0.00179 0.000001000.00000 131 D54 0.04926 -0.01133 0.000001000.00000 132 D55 -0.00578 -0.01179 0.000001000.00000 133 D56 -0.02066 0.00936 0.000001000.00000 134 D57 -0.01080 -0.00018 0.000001000.00000 135 D58 0.04491 -0.02744 0.000001000.00000 136 D59 0.07179 -0.03031 0.000001000.00000 137 D60 0.03955 -0.02211 0.000001000.00000 138 D61 -0.02735 0.01930 0.000001000.00000 139 D62 -0.07253 0.06380 0.000001000.00000 140 D63 -0.13481 0.13547 0.000001000.00000 141 D64 -0.18000 0.17997 0.000001000.00000 142 D65 0.05433 -0.03780 0.000001000.00000 143 D66 0.00915 0.00670 0.000001000.00000 144 D67 -0.05382 0.06085 0.000001000.00000 145 D68 -0.04203 0.04458 0.000001000.00000 146 D69 -0.04943 0.05016 0.000001000.00000 147 D70 0.04675 -0.05058 0.000001000.00000 148 D71 0.05853 -0.06684 0.000001000.00000 149 D72 0.05113 -0.06126 0.000001000.00000 150 D73 -0.12755 0.11803 0.000001000.00000 151 D74 -0.11576 0.10177 0.000001000.00000 152 D75 -0.12316 0.10735 0.000001000.00000 153 D76 0.09466 -0.10648 0.000001000.00000 154 D77 0.04640 -0.06081 0.000001000.00000 155 D78 0.17683 -0.17152 0.000001000.00000 156 D79 0.12857 -0.12585 0.000001000.00000 157 D80 -0.00186 0.00176 0.000001000.00000 158 D81 -0.05012 0.04744 0.000001000.00000 159 D82 0.07635 -0.04199 0.000001000.00000 160 D83 0.00211 -0.00333 0.000001000.00000 161 D84 0.04300 -0.04153 0.000001000.00000 162 D85 -0.04154 0.03531 0.000001000.00000 163 D86 -0.00065 -0.00289 0.000001000.00000 164 D87 -0.00502 -0.01448 0.000001000.00000 165 D88 -0.01145 -0.02017 0.000001000.00000 166 D89 0.06648 -0.09800 0.000001000.00000 167 D90 0.06103 -0.08562 0.000001000.00000 168 D91 0.00703 0.00512 0.000001000.00000 169 D92 0.01121 -0.00417 0.000001000.00000 RFO step: Lambda0=6.098990793D-04 Lambda=-6.09620936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03592434 RMS(Int)= 0.00083884 Iteration 2 RMS(Cart)= 0.00074400 RMS(Int)= 0.00043763 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00043763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65503 -0.01092 0.00000 -0.01437 -0.01369 2.64134 R2 4.12821 0.00348 0.00000 -0.01072 -0.01061 4.11759 R3 2.06620 -0.00156 0.00000 -0.00388 -0.00388 2.06232 R4 2.82960 -0.00426 0.00000 0.00095 0.00111 2.83071 R5 4.18832 0.00241 0.00000 -0.05613 -0.05542 4.13290 R6 2.06593 -0.00177 0.00000 -0.00402 -0.00402 2.06192 R7 2.82045 -0.00418 0.00000 0.00005 0.00119 2.82164 R8 2.83165 -0.00832 0.00000 -0.02369 -0.02294 2.80871 R9 2.89592 -0.00911 0.00000 -0.03456 -0.03483 2.86109 R10 2.12000 -0.00098 0.00000 -0.00384 -0.00384 2.11616 R11 2.12838 -0.00022 0.00000 0.00207 0.00295 2.13133 R12 2.08501 -0.00194 0.00000 -0.00693 -0.00693 2.07808 R13 2.64583 -0.01937 0.00000 -0.05519 -0.05506 2.59076 R14 2.83948 -0.01085 0.00000 -0.03949 -0.03946 2.80002 R15 2.08738 -0.00269 0.00000 -0.00981 -0.00981 2.07757 R16 2.64868 -0.01973 0.00000 -0.05249 -0.05263 2.59605 R17 2.12275 -0.00142 0.00000 -0.00471 -0.00471 2.11805 R18 2.13171 -0.00209 0.00000 -0.00805 -0.00805 2.12365 R19 10.07967 -0.00016 0.00000 0.20073 0.19961 10.27927 R20 2.08196 -0.00154 0.00000 -0.00401 -0.00401 2.07795 R21 2.66185 -0.00655 0.00000 -0.02502 -0.02503 2.63683 R22 2.08206 -0.00154 0.00000 -0.00435 -0.00435 2.07771 R23 2.31198 -0.00795 0.00000 -0.00808 -0.00808 2.30390 R24 2.66862 -0.00670 0.00000 -0.01105 -0.01136 2.65726 R25 2.30878 -0.00368 0.00000 -0.00376 -0.00328 2.30550 R26 2.66870 -0.00467 0.00000 -0.01010 -0.01045 2.65825 A1 1.87533 -0.00134 0.00000 0.01739 0.01715 1.89249 A2 2.22761 -0.00018 0.00000 0.00415 0.00402 2.23163 A3 1.86164 0.00076 0.00000 0.00058 -0.00045 1.86119 A4 1.55289 -0.00046 0.00000 -0.06321 -0.06311 1.48978 A5 1.69267 0.00181 0.00000 0.06842 0.06797 1.76064 A6 2.10391 -0.00050 0.00000 -0.00970 -0.00865 2.09526 A7 1.88130 -0.00137 0.00000 -0.02418 -0.02445 1.85685 A8 2.22178 0.00048 0.00000 -0.00185 -0.00314 2.21863 A9 1.87732 -0.00060 0.00000 -0.00924 -0.00893 1.86839 A10 1.54955 -0.00039 0.00000 -0.04215 -0.04273 1.50682 A11 1.64459 0.00243 0.00000 0.10092 0.10135 1.74595 A12 2.11196 -0.00004 0.00000 0.00284 0.00342 2.11538 A13 1.98473 -0.00104 0.00000 -0.00271 -0.00318 1.98154 A14 1.92820 0.00007 0.00000 -0.00589 -0.00578 1.92242 A15 1.85632 0.00103 0.00000 0.02059 0.02099 1.87731 A16 1.92272 0.00058 0.00000 -0.00652 -0.00646 1.91626 A17 1.90009 -0.00016 0.00000 0.00547 0.00505 1.90514 A18 1.86673 -0.00045 0.00000 -0.01033 -0.01021 1.85653 A19 1.60801 0.00274 0.00000 0.03420 0.03486 1.64287 A20 1.71132 -0.00123 0.00000 -0.02645 -0.02661 1.68471 A21 1.71806 -0.00157 0.00000 -0.01149 -0.01197 1.70609 A22 2.02884 0.00015 0.00000 0.00291 0.00314 2.03198 A23 2.08994 -0.00051 0.00000 -0.00091 -0.00090 2.08904 A24 2.10305 0.00041 0.00000 -0.00015 -0.00046 2.10259 A25 1.62745 0.00264 0.00000 0.00822 0.00851 1.63596 A26 1.70899 -0.00103 0.00000 0.01367 0.01349 1.72248 A27 1.71964 -0.00187 0.00000 -0.02870 -0.02878 1.69086 A28 2.02545 -0.00030 0.00000 0.00125 0.00094 2.02639 A29 2.09037 -0.00010 0.00000 0.00160 0.00168 2.09205 A30 2.09907 0.00053 0.00000 0.00030 0.00046 2.09953 A31 1.98409 -0.00014 0.00000 0.00103 0.00130 1.98539 A32 1.91822 0.00045 0.00000 0.00067 0.00059 1.91881 A33 1.90210 -0.00040 0.00000 -0.00227 -0.00237 1.89973 A34 1.92050 -0.00004 0.00000 -0.00178 -0.00184 1.91865 A35 1.87521 -0.00001 0.00000 0.00461 0.00450 1.87972 A36 1.85899 0.00015 0.00000 -0.00242 -0.00238 1.85661 A37 0.69557 -0.00117 0.00000 -0.01535 -0.01576 0.67981 A38 2.11570 -0.00164 0.00000 -0.01298 -0.01296 2.10274 A39 2.06434 0.00129 0.00000 0.00540 0.00528 2.06962 A40 2.08974 0.00043 0.00000 0.00547 0.00549 2.09524 A41 2.06662 0.00096 0.00000 -0.00021 -0.00012 2.06650 A42 2.11621 -0.00150 0.00000 -0.01034 -0.01048 2.10573 A43 2.08924 0.00058 0.00000 0.00733 0.00715 2.09639 A44 2.33478 0.00255 0.00000 0.01243 0.01196 2.34674 A45 1.90337 0.00099 0.00000 0.00770 0.00782 1.91119 A46 2.04475 -0.00354 0.00000 -0.01917 -0.01962 2.02513 A47 2.34437 0.00085 0.00000 0.00228 0.00109 2.34545 A48 1.89776 0.00126 0.00000 0.01396 0.01272 1.91047 A49 2.04003 -0.00208 0.00000 -0.01216 -0.01374 2.02629 A50 0.97994 -0.00014 0.00000 -0.00417 -0.00546 0.97448 A51 1.88469 -0.00241 0.00000 -0.01295 -0.01317 1.87151 D1 -0.04211 -0.00018 0.00000 0.01117 0.01122 -0.03089 D2 1.74680 -0.00164 0.00000 -0.06732 -0.06743 1.67937 D3 -1.79671 -0.00213 0.00000 -0.08881 -0.08897 -1.88569 D4 -1.83333 0.00170 0.00000 0.07988 0.08001 -1.75331 D5 -0.04442 0.00024 0.00000 0.00139 0.00137 -0.04305 D6 2.69525 -0.00026 0.00000 -0.02010 -0.02017 2.67508 D7 1.75779 0.00163 0.00000 0.09432 0.09436 1.85215 D8 -2.73649 0.00017 0.00000 0.01584 0.01571 -2.72078 D9 0.00318 -0.00033 0.00000 -0.00566 -0.00583 -0.00265 D10 -1.08208 0.00018 0.00000 -0.00502 -0.00487 -1.08695 D11 -3.12186 0.00013 0.00000 -0.00964 -0.00941 -3.13127 D12 1.02550 0.00033 0.00000 -0.00613 -0.00586 1.01963 D13 1.17611 -0.00052 0.00000 -0.02125 -0.02092 1.15519 D14 -0.86368 -0.00057 0.00000 -0.02587 -0.02546 -0.88914 D15 -2.99950 -0.00036 0.00000 -0.02236 -0.02192 -3.02141 D16 -3.00121 -0.00099 0.00000 -0.03582 -0.03702 -3.03823 D17 1.24219 -0.00104 0.00000 -0.04044 -0.04156 1.20063 D18 -0.89363 -0.00084 0.00000 -0.03693 -0.03801 -0.93165 D19 3.11193 0.00042 0.00000 0.01378 0.01364 3.12557 D20 -0.00238 0.00015 0.00000 -0.03176 -0.03177 -0.03415 D21 -1.24076 -0.00017 0.00000 0.05760 0.05831 -1.18244 D22 1.92812 -0.00044 0.00000 0.01206 0.01290 1.94102 D23 0.38139 0.00029 0.00000 0.02294 0.02292 0.40431 D24 -2.73292 0.00002 0.00000 -0.02260 -0.02249 -2.75541 D25 1.15445 -0.00004 0.00000 -0.01881 -0.01837 1.13607 D26 -3.08875 0.00047 0.00000 -0.01278 -0.01257 -3.10132 D27 -0.94855 0.00015 0.00000 -0.02301 -0.02257 -0.97113 D28 -1.09755 -0.00008 0.00000 0.00550 0.00491 -1.09264 D29 0.94245 0.00043 0.00000 0.01153 0.01071 0.95316 D30 3.08264 0.00012 0.00000 0.00129 0.00071 3.08334 D31 3.07374 -0.00005 0.00000 0.00377 0.00401 3.07775 D32 -1.16945 0.00045 0.00000 0.00980 0.00981 -1.15964 D33 0.97074 0.00014 0.00000 -0.00044 -0.00019 0.97055 D34 -3.09252 -0.00043 0.00000 -0.06145 -0.06111 3.12955 D35 -0.00300 0.00040 0.00000 0.04119 0.04165 0.03865 D36 1.26790 0.00027 0.00000 -0.07062 -0.07099 1.19691 D37 -1.92577 0.00110 0.00000 0.03203 0.03178 -1.89399 D38 -0.32248 -0.00074 0.00000 -0.08237 -0.08269 -0.40516 D39 2.76704 0.00009 0.00000 0.02028 0.02008 2.78712 D40 -1.19137 -0.00023 0.00000 -0.00142 -0.00128 -1.19265 D41 -2.93769 -0.00026 0.00000 0.01055 0.01037 -2.92732 D42 0.57098 -0.00052 0.00000 0.00526 0.00530 0.57628 D43 0.98101 -0.00019 0.00000 -0.01677 -0.01666 0.96435 D44 -0.76531 -0.00022 0.00000 -0.00481 -0.00501 -0.77032 D45 2.74336 -0.00048 0.00000 -0.01009 -0.01008 2.73328 D46 3.00081 -0.00011 0.00000 -0.02050 -0.02004 2.98076 D47 1.25448 -0.00014 0.00000 -0.00854 -0.00839 1.24610 D48 -1.52003 -0.00040 0.00000 -0.01383 -0.01346 -1.53349 D49 -0.01927 -0.00036 0.00000 -0.01257 -0.01264 -0.03191 D50 2.14192 -0.00018 0.00000 -0.01365 -0.01365 2.12827 D51 -2.11017 0.00001 0.00000 -0.01749 -0.01753 -2.12770 D52 -2.19460 -0.00014 0.00000 0.00240 0.00233 -2.19227 D53 -0.03341 0.00004 0.00000 0.00132 0.00132 -0.03209 D54 1.99769 0.00024 0.00000 -0.00252 -0.00257 1.99512 D55 2.04676 0.00017 0.00000 0.01539 0.01538 2.06214 D56 -2.07523 0.00035 0.00000 0.01432 0.01437 -2.06086 D57 -0.04414 0.00055 0.00000 0.01047 0.01048 -0.03365 D58 -0.28218 0.00006 0.00000 -0.01030 -0.01070 -0.29288 D59 -2.42733 0.00078 0.00000 -0.02247 -0.02268 -2.45001 D60 1.77867 0.00043 0.00000 -0.01189 -0.01203 1.76664 D61 1.11888 0.00236 0.00000 0.03606 0.03645 1.15532 D62 -1.86251 0.00199 0.00000 0.05839 0.05861 -1.80390 D63 -0.58035 0.00019 0.00000 0.00298 0.00289 -0.57747 D64 2.72144 -0.00017 0.00000 0.02530 0.02505 2.74649 D65 2.94410 -0.00001 0.00000 -0.00317 -0.00315 2.94095 D66 -0.03729 -0.00038 0.00000 0.01915 0.01901 -0.01827 D67 1.23055 0.00042 0.00000 -0.01350 -0.01343 1.21712 D68 -0.92940 -0.00003 0.00000 -0.01376 -0.01374 -0.94315 D69 -2.94656 -0.00018 0.00000 -0.01251 -0.01245 -2.95901 D70 2.98366 0.00056 0.00000 0.00620 0.00623 2.98989 D71 0.82371 0.00011 0.00000 0.00594 0.00592 0.82962 D72 -1.19345 -0.00004 0.00000 0.00719 0.00721 -1.18624 D73 -0.54523 0.00104 0.00000 0.01476 0.01475 -0.53048 D74 -2.70519 0.00059 0.00000 0.01450 0.01444 -2.69075 D75 1.56084 0.00045 0.00000 0.01575 0.01573 1.57658 D76 1.82946 -0.00170 0.00000 -0.01062 -0.01079 1.81867 D77 -1.13647 -0.00226 0.00000 0.00250 0.00221 -1.13426 D78 -2.73061 0.00025 0.00000 -0.01783 -0.01769 -2.74830 D79 0.58665 -0.00031 0.00000 -0.00472 -0.00469 0.58196 D80 0.00723 0.00057 0.00000 -0.00868 -0.00869 -0.00146 D81 -2.95870 0.00001 0.00000 0.00444 0.00431 -2.95439 D82 0.44059 -0.00090 0.00000 -0.04430 -0.04504 0.39555 D83 -0.01170 0.00008 0.00000 -0.00252 -0.00252 -0.01423 D84 2.97223 0.00024 0.00000 -0.02614 -0.02622 2.94601 D85 -2.98032 -0.00026 0.00000 0.01231 0.01234 -2.96798 D86 0.00361 -0.00010 0.00000 -0.01131 -0.01137 -0.00775 D87 0.00050 0.00010 0.00000 0.05762 0.05742 0.05792 D88 -3.11895 -0.00021 0.00000 0.02019 0.02089 -3.09806 D89 -0.76174 -0.00048 0.00000 0.09428 0.09331 -0.66843 D90 2.43515 -0.00145 0.00000 -0.01533 -0.01521 2.41994 D91 0.00148 -0.00030 0.00000 -0.06090 -0.06104 -0.05956 D92 3.10130 0.00044 0.00000 0.02174 0.02106 3.12236 Item Value Threshold Converged? Maximum Force 0.019734 0.000450 NO RMS Force 0.003031 0.000300 NO Maximum Displacement 0.158068 0.001800 NO RMS Displacement 0.035935 0.001200 NO Predicted change in Energy=-3.209704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403624 0.738550 -1.009378 2 6 0 0.412727 -0.658499 -1.052293 3 6 0 -2.292177 -0.735901 -0.680958 4 6 0 -1.251005 -1.325259 0.200923 5 6 0 -1.281934 1.379246 0.213803 6 6 0 -2.290800 0.778097 -0.689667 7 1 0 -2.175780 -1.121231 -1.725933 8 1 0 -3.294426 -1.103000 -0.316568 9 1 0 -2.140177 1.154190 -1.734707 10 1 0 -3.302237 1.143919 -0.363984 11 1 0 -1.144270 2.466756 0.129806 12 1 0 -1.067735 -2.403717 0.088585 13 6 0 -0.912316 0.720526 1.361286 14 1 0 -0.474603 1.273089 2.205212 15 6 0 -0.887992 -0.674578 1.351749 16 1 0 -0.424924 -1.223925 2.183995 17 1 0 0.009477 1.429110 -1.756893 18 1 0 -0.009627 -1.296122 -1.830492 19 6 0 1.554173 1.148526 -0.142195 20 6 0 1.564968 -1.114612 -0.219347 21 8 0 2.012705 2.219124 0.218290 22 8 0 2.016871 -2.205381 0.087984 23 8 0 2.200895 0.002158 0.352658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397738 0.000000 3 C 3.090180 2.731372 0.000000 4 C 2.908941 2.187036 1.486303 0.000000 5 C 2.178937 2.937223 2.508991 2.704712 0.000000 6 C 2.713614 3.082915 1.514023 2.509667 1.481705 7 H 3.259687 2.714458 1.119822 2.147001 3.288452 8 H 4.188898 3.805503 1.127849 2.119614 3.239284 9 H 2.677645 3.204505 2.169317 3.268785 2.141010 10 H 3.783419 4.186101 2.157409 3.259372 2.114437 11 H 2.584649 3.686302 3.497434 3.794183 1.099403 12 H 3.639267 2.557177 2.207502 1.099673 3.791090 13 C 2.711470 3.079417 2.862858 2.376212 1.373771 14 H 3.374997 3.889695 3.958484 3.372149 2.151456 15 C 3.039757 2.733413 2.471314 1.370972 2.380819 16 H 3.838676 3.390416 3.454382 2.150640 3.375296 17 H 1.091331 2.239908 3.338042 3.606718 2.356665 18 H 2.232688 1.091119 2.616355 2.380865 3.599375 19 C 1.497949 2.323040 4.316913 3.755844 2.867659 20 C 2.325313 1.493150 3.903086 2.854944 3.809435 21 O 2.507670 3.529168 5.298380 4.818169 3.400009 22 O 3.531785 2.503269 4.617201 3.386206 4.873140 23 O 2.372256 2.368100 4.669131 3.701442 3.747765 6 7 8 9 10 6 C 0.000000 7 H 2.166684 0.000000 8 H 2.164484 1.799448 0.000000 9 H 1.120822 2.275716 2.904877 0.000000 10 H 1.123788 2.873102 2.247432 1.797045 0.000000 11 H 2.199463 4.169104 4.191131 2.488186 2.578866 12 H 3.496499 2.482944 2.610395 4.139230 4.217053 13 C 2.471830 3.810424 3.437279 3.358702 2.977842 14 H 3.453103 4.907206 4.467278 4.279163 3.822691 15 C 2.871500 3.366010 2.959350 3.799812 3.475521 16 H 3.968315 4.285275 3.808081 4.894257 4.514179 17 H 2.618027 3.358652 4.404758 2.167276 3.604023 18 H 3.287494 2.175715 3.622039 3.248453 4.352669 19 C 3.901380 4.644628 5.348708 4.022978 4.861474 20 C 4.320937 4.032746 4.860380 4.601291 5.367641 21 O 4.628294 5.699244 6.283965 4.711127 5.453780 22 O 5.297350 4.695104 5.439558 5.647121 6.301984 23 O 4.675879 4.973713 5.645156 4.952694 5.665832 11 12 13 14 15 11 H 0.000000 12 H 4.871249 0.000000 13 C 2.149341 3.377101 0.000000 14 H 2.486082 4.283786 1.099605 0.000000 15 C 3.380355 2.148910 1.395348 2.166263 0.000000 16 H 4.284656 2.489148 2.166862 2.497599 1.099476 17 H 2.442842 4.388250 3.327887 3.994616 3.859354 18 H 4.391974 2.455446 3.881901 4.806657 3.359241 19 C 3.015512 4.421096 2.920137 3.105120 3.394075 20 C 4.504229 2.947498 3.464544 3.967298 2.946012 21 O 3.167908 5.556671 3.479652 3.321075 4.251151 22 O 5.641226 3.090977 4.331554 4.773872 3.518337 23 O 4.161013 4.067175 3.350441 3.493638 3.316229 16 17 18 19 20 16 H 0.000000 17 H 4.770524 0.000000 18 H 4.036556 2.726293 0.000000 19 C 3.867364 2.252125 3.357398 0.000000 20 C 3.122126 3.354717 2.260107 2.264478 0.000000 21 O 4.654097 2.922053 4.543599 1.219173 3.392018 22 O 3.364354 4.543428 2.934962 3.393488 1.220019 23 O 3.428118 3.359868 3.367207 1.406160 1.406687 21 22 23 21 O 0.000000 22 O 4.426425 0.000000 23 O 2.228992 2.230952 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272793 -0.689027 -1.030089 2 6 0 -0.298947 0.708466 -1.029146 3 6 0 2.378704 0.806575 -0.499102 4 6 0 1.280283 1.354324 0.339073 5 6 0 1.348243 -1.348599 0.267976 6 6 0 2.399009 -0.706247 -0.555873 7 1 0 2.317363 1.224182 -1.536331 8 1 0 3.353047 1.173781 -0.065674 9 1 0 2.314156 -1.050019 -1.619293 10 1 0 3.395006 -1.070154 -0.183769 11 1 0 1.230876 -2.434400 0.141691 12 1 0 1.088727 2.433558 0.250530 13 6 0 0.903912 -0.732006 1.412366 14 1 0 0.426048 -1.316941 2.211508 15 6 0 0.860667 0.662274 1.445669 16 1 0 0.342752 1.178660 2.266618 17 1 0 0.173413 -1.350127 -1.774973 18 1 0 0.158607 1.376089 -1.760900 19 6 0 -1.465573 -1.140861 -0.244614 20 6 0 -1.503557 1.123291 -0.250473 21 8 0 -1.929104 -2.228079 0.054513 22 8 0 -1.987639 2.197948 0.064526 23 8 0 -2.155718 -0.019090 0.247946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2639066 0.8534290 0.6501885 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8448719772 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502675705877E-01 A.U. after 15 cycles Convg = 0.2778D-08 -V/T = 0.9989 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 0.013821561 -0.000849269 -0.002443007 2 6 0.008038523 0.004203153 -0.003155147 3 6 -0.003127160 -0.005076005 -0.003156294 4 6 -0.010360277 -0.012956032 -0.006201092 5 6 -0.008792171 0.010713817 -0.000536299 6 6 -0.004575855 0.002864146 -0.005966055 7 1 -0.000414047 -0.001176408 -0.002012990 8 1 0.000785027 -0.000192769 0.000012872 9 1 -0.000646642 0.000714416 -0.001995205 10 1 -0.001696299 0.001325563 0.000651090 11 1 0.001159699 0.002545993 -0.000739242 12 1 -0.000091344 -0.002479649 -0.000354593 13 6 0.006714961 0.007781432 0.011999164 14 1 0.000766475 0.000332914 0.001932657 15 6 0.006390691 -0.006176919 0.013455214 16 1 0.000815523 -0.000296749 0.001972589 17 1 -0.000021963 -0.000186031 -0.001347957 18 1 0.000763732 -0.000664448 -0.000746954 19 6 -0.005934270 0.002558255 0.001127254 20 6 -0.006443365 -0.004390841 0.004458968 21 8 0.001101332 0.003114016 -0.000309246 22 8 0.001511397 -0.001517919 -0.001633973 23 8 0.000234470 -0.000190666 -0.005011754 ------------------------------------------------------------------- Cartesian Forces: Max 0.013821561 RMS 0.004855104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017997917 RMS 0.002897691 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04556 -0.00013 0.00503 0.01230 0.01476 Eigenvalues --- 0.01662 0.01669 0.01851 0.02245 0.02691 Eigenvalues --- 0.02932 0.03242 0.03380 0.03627 0.03904 Eigenvalues --- 0.04169 0.04442 0.04788 0.05105 0.05140 Eigenvalues --- 0.05766 0.06422 0.07150 0.07333 0.07394 Eigenvalues --- 0.07641 0.08482 0.08719 0.09604 0.10491 Eigenvalues --- 0.10725 0.12772 0.13546 0.14433 0.15545 Eigenvalues --- 0.15810 0.16038 0.19665 0.22025 0.24736 Eigenvalues --- 0.25464 0.26428 0.27964 0.29734 0.30094 Eigenvalues --- 0.31448 0.31464 0.31642 0.31645 0.31689 Eigenvalues --- 0.31757 0.31761 0.34363 0.34401 0.35352 Eigenvalues --- 0.40314 0.44523 0.46233 0.47110 0.55739 Eigenvalues --- 0.67959 0.90911 0.964941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D39 1 0.49614 0.47716 0.21188 -0.19737 0.14588 D63 D79 D73 D24 D42 1 0.14461 -0.13483 0.13275 -0.13261 -0.13191 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09126 -0.12644 0.00769 -0.04556 2 R2 -0.40675 0.47716 0.00074 -0.00013 3 R3 0.01562 -0.01216 -0.00003 0.00503 4 R4 0.00879 -0.02318 0.00098 0.01230 5 R5 -0.37670 0.49614 0.00077 0.01476 6 R6 0.01574 -0.01776 0.00045 0.01662 7 R7 0.01640 -0.02276 -0.00025 0.01669 8 R8 0.02689 0.00641 -0.00021 0.01851 9 R9 0.00504 -0.00663 0.00071 0.02245 10 R10 -0.00049 0.00092 -0.00013 0.02691 11 R11 0.01013 0.00720 -0.00090 0.02932 12 R12 0.00957 0.00015 0.00016 0.03242 13 R13 0.07665 -0.07103 -0.00124 0.03380 14 R14 0.03235 -0.00987 0.00148 0.03627 15 R15 0.00971 -0.00225 0.00132 0.03904 16 R16 0.05727 -0.06381 -0.00112 0.04169 17 R17 -0.00098 -0.00029 -0.00095 0.04442 18 R18 -0.00245 0.00102 -0.00225 0.04788 19 R19 0.06587 0.07311 0.00247 0.05105 20 R20 -0.00316 0.00427 -0.00045 0.05140 21 R21 -0.03307 0.06989 0.00206 0.05766 22 R22 -0.00309 0.00370 -0.00033 0.06422 23 R23 0.00046 -0.02582 0.00266 0.07150 24 R24 -0.00822 -0.03667 -0.00154 0.07333 25 R25 0.00901 -0.00576 -0.00118 0.07394 26 R26 -0.00958 -0.03309 0.00115 0.07641 27 A1 0.03860 -0.03668 0.00067 0.08482 28 A2 -0.07536 0.04609 -0.00023 0.08719 29 A3 -0.02097 0.02790 0.00132 0.09604 30 A4 0.08608 -0.02223 -0.00181 0.10491 31 A5 0.04816 -0.07094 0.00160 0.10725 32 A6 0.01603 -0.01736 -0.00323 0.12772 33 A7 -0.01327 0.01050 0.00104 0.13546 34 A8 -0.07641 0.03329 -0.00130 0.14433 35 A9 -0.01305 0.00670 -0.00119 0.15545 36 A10 0.12971 -0.05161 0.00079 0.15810 37 A11 0.07208 -0.06343 -0.00106 0.16038 38 A12 0.00689 0.00458 0.00038 0.19665 39 A13 -0.02769 0.01516 0.00658 0.22025 40 A14 -0.02857 0.00982 -0.00059 0.24736 41 A15 0.00730 -0.00409 0.00139 0.25464 42 A16 0.00903 -0.00615 0.00157 0.26428 43 A17 -0.00399 -0.00616 -0.00049 0.27964 44 A18 0.04929 -0.01038 0.00265 0.29734 45 A19 0.06506 -0.06796 -0.00011 0.30094 46 A20 0.05384 -0.03643 0.00012 0.31448 47 A21 0.05186 -0.06411 -0.00012 0.31464 48 A22 -0.00197 0.00169 -0.00026 0.31642 49 A23 -0.03756 0.04695 -0.00020 0.31645 50 A24 -0.02274 0.01304 0.00168 0.31689 51 A25 0.05066 -0.05206 0.00066 0.31757 52 A26 0.06045 -0.07148 0.00020 0.31761 53 A27 0.05075 -0.04533 -0.00037 0.34363 54 A28 -0.00713 0.00347 0.00010 0.34401 55 A29 -0.03703 0.04539 0.00018 0.35352 56 A30 -0.01787 0.01584 0.00061 0.40314 57 A31 -0.00112 0.01233 -0.00125 0.44523 58 A32 -0.00290 0.00005 -0.01528 0.46233 59 A33 0.00241 -0.00959 -0.01103 0.47110 60 A34 -0.00928 0.00806 0.02896 0.55739 61 A35 0.00307 -0.00643 -0.00520 0.67959 62 A36 0.00884 -0.00603 0.00130 0.90911 63 A37 0.02519 -0.04499 0.00361 0.96494 64 A38 0.00037 0.01558 0.000001000.00000 65 A39 -0.02613 0.01611 0.000001000.00000 66 A40 0.03380 -0.04137 0.000001000.00000 67 A41 -0.00729 0.00890 0.000001000.00000 68 A42 -0.00940 0.01832 0.000001000.00000 69 A43 0.02434 -0.03743 0.000001000.00000 70 A44 -0.01012 0.00710 0.000001000.00000 71 A45 0.01513 -0.02741 0.000001000.00000 72 A46 -0.00494 0.01980 0.000001000.00000 73 A47 0.00555 -0.00913 0.000001000.00000 74 A48 0.00710 -0.01577 0.000001000.00000 75 A49 -0.01170 0.02274 0.000001000.00000 76 A50 -0.04634 0.04964 0.000001000.00000 77 A51 0.01321 0.00645 0.000001000.00000 78 D1 0.00800 0.00011 0.000001000.00000 79 D2 0.13737 -0.04599 0.000001000.00000 80 D3 -0.06207 0.06414 0.000001000.00000 81 D4 -0.10585 0.03973 0.000001000.00000 82 D5 0.02351 -0.00637 0.000001000.00000 83 D6 -0.17592 0.10376 0.000001000.00000 84 D7 0.06957 -0.08343 0.000001000.00000 85 D8 0.19894 -0.12953 0.000001000.00000 86 D9 -0.00049 -0.01939 0.000001000.00000 87 D10 0.00972 -0.01396 0.000001000.00000 88 D11 -0.00255 0.00401 0.000001000.00000 89 D12 -0.01142 0.01624 0.000001000.00000 90 D13 -0.03333 0.02126 0.000001000.00000 91 D14 -0.04560 0.03923 0.000001000.00000 92 D15 -0.05447 0.05146 0.000001000.00000 93 D16 -0.00117 -0.00147 0.000001000.00000 94 D17 -0.01344 0.01650 0.000001000.00000 95 D18 -0.02231 0.02873 0.000001000.00000 96 D19 0.00849 0.03587 0.000001000.00000 97 D20 0.01345 -0.00206 0.000001000.00000 98 D21 0.06337 -0.02385 0.000001000.00000 99 D22 0.06833 -0.06178 0.000001000.00000 100 D23 0.19556 -0.09468 0.000001000.00000 101 D24 0.20052 -0.13261 0.000001000.00000 102 D25 -0.01002 0.00905 0.000001000.00000 103 D26 0.00631 -0.00559 0.000001000.00000 104 D27 0.00674 -0.01471 0.000001000.00000 105 D28 0.03056 -0.01090 0.000001000.00000 106 D29 0.04689 -0.02554 0.000001000.00000 107 D30 0.04732 -0.03466 0.000001000.00000 108 D31 -0.00052 -0.00486 0.000001000.00000 109 D32 0.01581 -0.01951 0.000001000.00000 110 D33 0.01625 -0.02862 0.000001000.00000 111 D34 0.01167 -0.02075 0.000001000.00000 112 D35 -0.01265 0.03525 0.000001000.00000 113 D36 0.00165 -0.00919 0.000001000.00000 114 D37 -0.02267 0.04681 0.000001000.00000 115 D38 -0.19754 0.08988 0.000001000.00000 116 D39 -0.22186 0.14588 0.000001000.00000 117 D40 0.02942 -0.02545 0.000001000.00000 118 D41 -0.06452 0.05040 0.000001000.00000 119 D42 0.12163 -0.13191 0.000001000.00000 120 D43 -0.00082 -0.01493 0.000001000.00000 121 D44 -0.09476 0.06091 0.000001000.00000 122 D45 0.09139 -0.12140 0.000001000.00000 123 D46 0.04678 -0.02438 0.000001000.00000 124 D47 -0.04716 0.05147 0.000001000.00000 125 D48 0.13899 -0.13084 0.000001000.00000 126 D49 0.00426 -0.00126 0.000001000.00000 127 D50 -0.01100 0.01839 0.000001000.00000 128 D51 -0.00062 0.00569 0.000001000.00000 129 D52 0.05481 -0.02039 0.000001000.00000 130 D53 0.03955 -0.00075 0.000001000.00000 131 D54 0.04993 -0.01345 0.000001000.00000 132 D55 -0.00733 -0.00089 0.000001000.00000 133 D56 -0.02258 0.01875 0.000001000.00000 134 D57 -0.01220 0.00605 0.000001000.00000 135 D58 0.04964 -0.04016 0.000001000.00000 136 D59 0.08133 -0.05236 0.000001000.00000 137 D60 0.04546 -0.03613 0.000001000.00000 138 D61 -0.03737 0.03719 0.000001000.00000 139 D62 -0.08738 0.10447 0.000001000.00000 140 D63 -0.13620 0.14461 0.000001000.00000 141 D64 -0.18621 0.21188 0.000001000.00000 142 D65 0.05342 -0.04320 0.000001000.00000 143 D66 0.00341 0.02407 0.000001000.00000 144 D67 -0.04858 0.05660 0.000001000.00000 145 D68 -0.03679 0.04130 0.000001000.00000 146 D69 -0.04409 0.04778 0.000001000.00000 147 D70 0.04432 -0.05004 0.000001000.00000 148 D71 0.05611 -0.06534 0.000001000.00000 149 D72 0.04881 -0.05886 0.000001000.00000 150 D73 -0.13162 0.13275 0.000001000.00000 151 D74 -0.11983 0.11745 0.000001000.00000 152 D75 -0.12713 0.12393 0.000001000.00000 153 D76 0.09866 -0.11862 0.000001000.00000 154 D77 0.04685 -0.05609 0.000001000.00000 155 D78 0.18073 -0.19737 0.000001000.00000 156 D79 0.12892 -0.13483 0.000001000.00000 157 D80 -0.00055 -0.00917 0.000001000.00000 158 D81 -0.05236 0.05336 0.000001000.00000 159 D82 0.08900 -0.07396 0.000001000.00000 160 D83 0.00375 -0.00612 0.000001000.00000 161 D84 0.04987 -0.06704 0.000001000.00000 162 D85 -0.04415 0.04983 0.000001000.00000 163 D86 0.00196 -0.01109 0.000001000.00000 164 D87 -0.02029 0.02377 0.000001000.00000 165 D88 -0.01646 -0.00639 0.000001000.00000 166 D89 0.03525 -0.03586 0.000001000.00000 167 D90 0.06123 -0.09556 0.000001000.00000 168 D91 0.02022 -0.03631 0.000001000.00000 169 D92 0.00043 0.00905 0.000001000.00000 RFO step: Lambda0=1.264200506D-03 Lambda=-3.68531422D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03513029 RMS(Int)= 0.00437990 Iteration 2 RMS(Cart)= 0.00366804 RMS(Int)= 0.00025342 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00025332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64134 0.00381 0.00000 0.02600 0.02665 2.66799 R2 4.11759 0.00920 0.00000 -0.00576 -0.00561 4.11198 R3 2.06232 0.00081 0.00000 0.00325 0.00325 2.06557 R4 2.83071 -0.00434 0.00000 -0.00156 -0.00144 2.82928 R5 4.13290 0.00835 0.00000 -0.02247 -0.02212 4.11077 R6 2.06192 0.00063 0.00000 0.00348 0.00348 2.06540 R7 2.82164 -0.00350 0.00000 0.00528 0.00605 2.82769 R8 2.80871 0.00634 0.00000 0.01462 0.01514 2.82384 R9 2.86109 0.00983 0.00000 0.01756 0.01722 2.87831 R10 2.11616 0.00224 0.00000 0.00547 0.00547 2.12163 R11 2.13133 -0.00114 0.00000 0.00472 0.00522 2.13655 R12 2.07808 0.00245 0.00000 0.00400 0.00400 2.08208 R13 2.59076 0.01800 0.00000 0.04104 0.04107 2.63183 R14 2.80002 0.01066 0.00000 0.01660 0.01640 2.81642 R15 2.07757 0.00272 0.00000 0.00408 0.00408 2.08165 R16 2.59605 0.01578 0.00000 0.03422 0.03429 2.63034 R17 2.11805 0.00201 0.00000 0.00455 0.00455 2.12259 R18 2.12365 0.00215 0.00000 0.00382 0.00382 2.12747 R19 10.27927 0.00064 0.00000 0.26240 0.26177 10.54105 R20 2.07795 0.00196 0.00000 0.00228 0.00228 2.08023 R21 2.63683 0.01281 0.00000 0.00270 0.00281 2.63963 R22 2.07771 0.00198 0.00000 0.00255 0.00255 2.08025 R23 2.30390 0.00306 0.00000 0.00663 0.00663 2.31053 R24 2.65726 0.00276 0.00000 0.01097 0.01062 2.66788 R25 2.30550 0.00116 0.00000 0.00463 0.00490 2.31040 R26 2.65825 0.00243 0.00000 0.01145 0.01111 2.66937 A1 1.89249 0.00036 0.00000 0.01427 0.01393 1.90642 A2 2.23163 -0.00177 0.00000 -0.02278 -0.02272 2.20892 A3 1.86119 0.00204 0.00000 0.00711 0.00686 1.86804 A4 1.48978 0.00084 0.00000 -0.01804 -0.01782 1.47196 A5 1.76064 -0.00181 0.00000 0.03624 0.03558 1.79622 A6 2.09526 -0.00018 0.00000 0.00251 0.00226 2.09752 A7 1.85685 0.00250 0.00000 -0.01172 -0.01251 1.84434 A8 2.21863 -0.00083 0.00000 -0.01328 -0.01361 2.20502 A9 1.86839 0.00113 0.00000 -0.00276 -0.00314 1.86524 A10 1.50682 -0.00049 0.00000 -0.01845 -0.01865 1.48817 A11 1.74595 -0.00207 0.00000 0.08359 0.08395 1.82989 A12 2.11538 -0.00037 0.00000 -0.00343 -0.00395 2.11143 A13 1.98154 0.00116 0.00000 0.00092 0.00066 1.98221 A14 1.92242 0.00000 0.00000 -0.00898 -0.00883 1.91360 A15 1.87731 -0.00103 0.00000 0.01506 0.01511 1.89243 A16 1.91626 -0.00062 0.00000 -0.00438 -0.00450 1.91176 A17 1.90514 0.00044 0.00000 0.00925 0.00902 1.91416 A18 1.85653 -0.00002 0.00000 -0.01214 -0.01197 1.84456 A19 1.64287 -0.00069 0.00000 0.03978 0.04028 1.68315 A20 1.68471 0.00146 0.00000 0.00285 0.00287 1.68758 A21 1.70609 -0.00159 0.00000 -0.01262 -0.01310 1.69299 A22 2.03198 -0.00056 0.00000 -0.00050 -0.00104 2.03094 A23 2.08904 0.00167 0.00000 -0.00483 -0.00483 2.08420 A24 2.10259 -0.00079 0.00000 -0.00519 -0.00515 2.09744 A25 1.63596 -0.00065 0.00000 0.01412 0.01428 1.65024 A26 1.72248 0.00042 0.00000 0.01676 0.01666 1.73915 A27 1.69086 -0.00076 0.00000 -0.01189 -0.01204 1.67882 A28 2.02639 0.00001 0.00000 0.00609 0.00567 2.03207 A29 2.09205 0.00142 0.00000 -0.00108 -0.00099 2.09106 A30 2.09953 -0.00102 0.00000 -0.01183 -0.01170 2.08783 A31 1.98539 0.00028 0.00000 -0.00356 -0.00347 1.98192 A32 1.91881 -0.00079 0.00000 0.00079 0.00068 1.91949 A33 1.89973 0.00092 0.00000 0.00618 0.00624 1.90597 A34 1.91865 0.00042 0.00000 0.00048 0.00048 1.91913 A35 1.87972 -0.00060 0.00000 -0.00128 -0.00132 1.87840 A36 1.85661 -0.00025 0.00000 -0.00255 -0.00254 1.85407 A37 0.67981 0.00073 0.00000 -0.00926 -0.00959 0.67022 A38 2.10274 0.00175 0.00000 -0.00499 -0.00504 2.09770 A39 2.06962 -0.00196 0.00000 -0.00028 -0.00043 2.06919 A40 2.09524 0.00025 0.00000 0.00887 0.00887 2.10410 A41 2.06650 -0.00180 0.00000 -0.00639 -0.00655 2.05995 A42 2.10573 0.00175 0.00000 -0.00342 -0.00338 2.10234 A43 2.09639 0.00005 0.00000 0.00716 0.00716 2.10355 A44 2.34674 0.00078 0.00000 0.00907 0.00886 2.35560 A45 1.91119 -0.00356 0.00000 -0.01086 -0.01051 1.90069 A46 2.02513 0.00280 0.00000 0.00161 0.00141 2.02654 A47 2.34545 0.00089 0.00000 0.01341 0.01330 2.35875 A48 1.91047 -0.00329 0.00000 -0.00787 -0.00765 1.90282 A49 2.02629 0.00248 0.00000 -0.00651 -0.00686 2.01944 A50 0.97448 0.00075 0.00000 -0.02504 -0.02594 0.94854 A51 1.87151 0.00376 0.00000 0.01320 0.01305 1.88456 D1 -0.03089 0.00008 0.00000 0.04385 0.04414 0.01325 D2 1.67937 0.00111 0.00000 0.00475 0.00482 1.68419 D3 -1.88569 0.00094 0.00000 -0.04379 -0.04352 -1.92921 D4 -1.75331 -0.00055 0.00000 0.06657 0.06682 -1.68649 D5 -0.04305 0.00048 0.00000 0.02747 0.02751 -0.01555 D6 2.67508 0.00031 0.00000 -0.02107 -0.02084 2.65424 D7 1.85215 -0.00091 0.00000 0.09419 0.09421 1.94635 D8 -2.72078 0.00012 0.00000 0.05509 0.05489 -2.66589 D9 -0.00265 -0.00005 0.00000 0.00655 0.00655 0.00390 D10 -1.08695 0.00120 0.00000 -0.03032 -0.03022 -1.11717 D11 -3.13127 0.00126 0.00000 -0.04199 -0.04194 3.10997 D12 1.01963 0.00242 0.00000 -0.03064 -0.03054 0.98909 D13 1.15519 -0.00032 0.00000 -0.05883 -0.05882 1.09637 D14 -0.88914 -0.00026 0.00000 -0.07050 -0.07054 -0.95967 D15 -3.02141 0.00090 0.00000 -0.05915 -0.05914 -3.08056 D16 -3.03823 -0.00039 0.00000 -0.05884 -0.05933 -3.09756 D17 1.20063 -0.00033 0.00000 -0.07051 -0.07105 1.12958 D18 -0.93165 0.00083 0.00000 -0.05917 -0.05966 -0.99130 D19 3.12557 -0.00068 0.00000 -0.00338 -0.00345 3.12212 D20 -0.03415 0.00072 0.00000 -0.01631 -0.01622 -0.05037 D21 -1.18244 -0.00033 0.00000 0.02943 0.02964 -1.15280 D22 1.94102 0.00107 0.00000 0.01650 0.01687 1.95790 D23 0.40431 -0.00043 0.00000 0.02986 0.02993 0.43424 D24 -2.75541 0.00096 0.00000 0.01693 0.01716 -2.73825 D25 1.13607 -0.00046 0.00000 -0.04773 -0.04763 1.08844 D26 -3.10132 -0.00094 0.00000 -0.04125 -0.04104 3.14083 D27 -0.97113 -0.00177 0.00000 -0.04872 -0.04854 -1.01967 D28 -1.09264 0.00021 0.00000 -0.02610 -0.02612 -1.11876 D29 0.95316 -0.00027 0.00000 -0.01961 -0.01952 0.93363 D30 3.08334 -0.00110 0.00000 -0.02709 -0.02703 3.05631 D31 3.07775 0.00073 0.00000 -0.02217 -0.02201 3.05574 D32 -1.15964 0.00025 0.00000 -0.01568 -0.01541 -1.17505 D33 0.97055 -0.00058 0.00000 -0.02316 -0.02292 0.94763 D34 3.12955 0.00141 0.00000 -0.02092 -0.02084 3.10871 D35 0.03865 -0.00064 0.00000 0.00510 0.00512 0.04377 D36 1.19691 -0.00084 0.00000 -0.04031 -0.04062 1.15629 D37 -1.89399 -0.00289 0.00000 -0.01430 -0.01466 -1.90865 D38 -0.40516 0.00108 0.00000 -0.06889 -0.06890 -0.47406 D39 2.78712 -0.00097 0.00000 -0.04287 -0.04294 2.74418 D40 -1.19265 0.00160 0.00000 0.00697 0.00737 -1.18528 D41 -2.92732 0.00040 0.00000 -0.01667 -0.01665 -2.94397 D42 0.57628 -0.00034 0.00000 0.01506 0.01512 0.59140 D43 0.96435 0.00163 0.00000 -0.00499 -0.00472 0.95963 D44 -0.77032 0.00043 0.00000 -0.02864 -0.02874 -0.79906 D45 2.73328 -0.00031 0.00000 0.00309 0.00303 2.73632 D46 2.98076 0.00104 0.00000 -0.01574 -0.01525 2.96551 D47 1.24610 -0.00016 0.00000 -0.03939 -0.03927 1.20682 D48 -1.53349 -0.00091 0.00000 -0.00766 -0.00750 -1.54099 D49 -0.03191 0.00027 0.00000 0.00396 0.00395 -0.02795 D50 2.12827 0.00041 0.00000 0.00260 0.00258 2.13085 D51 -2.12770 0.00019 0.00000 0.00352 0.00349 -2.12421 D52 -2.19227 -0.00010 0.00000 0.01840 0.01840 -2.17387 D53 -0.03209 0.00005 0.00000 0.01704 0.01702 -0.01507 D54 1.99512 -0.00017 0.00000 0.01796 0.01793 2.01305 D55 2.06214 0.00002 0.00000 0.03020 0.03021 2.09235 D56 -2.06086 0.00017 0.00000 0.02884 0.02883 -2.03204 D57 -0.03365 -0.00005 0.00000 0.02976 0.02974 -0.00392 D58 -0.29288 0.00052 0.00000 0.01502 0.01463 -0.27825 D59 -2.45001 -0.00052 0.00000 -0.00120 -0.00163 -2.45164 D60 1.76664 -0.00001 0.00000 0.00587 0.00566 1.77230 D61 1.15532 -0.00064 0.00000 0.01337 0.01354 1.16886 D62 -1.80390 -0.00063 0.00000 0.02905 0.02914 -1.77476 D63 -0.57747 0.00074 0.00000 -0.02464 -0.02473 -0.60220 D64 2.74649 0.00074 0.00000 -0.00897 -0.00912 2.73737 D65 2.94095 -0.00012 0.00000 0.00740 0.00741 2.94836 D66 -0.01827 -0.00011 0.00000 0.02308 0.02301 0.00474 D67 1.21712 -0.00130 0.00000 -0.02023 -0.02044 1.19668 D68 -0.94315 -0.00078 0.00000 -0.01904 -0.01917 -0.96232 D69 -2.95901 -0.00038 0.00000 -0.01557 -0.01568 -2.97469 D70 2.98989 -0.00115 0.00000 0.00691 0.00686 2.99675 D71 0.82962 -0.00064 0.00000 0.00810 0.00813 0.83776 D72 -1.18624 -0.00023 0.00000 0.01158 0.01162 -1.17462 D73 -0.53048 -0.00027 0.00000 -0.01460 -0.01472 -0.54520 D74 -2.69075 0.00025 0.00000 -0.01341 -0.01345 -2.70420 D75 1.57658 0.00065 0.00000 -0.00994 -0.00996 1.56661 D76 1.81867 0.00010 0.00000 0.01840 0.01826 1.83693 D77 -1.13426 -0.00019 0.00000 -0.00412 -0.00422 -1.13848 D78 -2.74830 -0.00083 0.00000 0.02762 0.02758 -2.72072 D79 0.58196 -0.00112 0.00000 0.00509 0.00510 0.58706 D80 -0.00146 0.00035 0.00000 0.00922 0.00918 0.00772 D81 -2.95439 0.00007 0.00000 -0.01331 -0.01330 -2.96768 D82 0.39555 0.00023 0.00000 -0.03709 -0.03738 0.35817 D83 -0.01423 0.00012 0.00000 0.01526 0.01530 0.00108 D84 2.94601 0.00030 0.00000 -0.00145 -0.00145 2.94456 D85 -2.96798 -0.00033 0.00000 -0.00562 -0.00571 -2.97369 D86 -0.00775 -0.00016 0.00000 -0.02234 -0.02247 -0.03022 D87 0.05792 -0.00099 0.00000 0.01981 0.01986 0.07779 D88 -3.09806 0.00011 0.00000 0.00965 0.00992 -3.08815 D89 -0.66843 -0.00128 0.00000 0.05386 0.05351 -0.61493 D90 2.41994 0.00075 0.00000 0.02657 0.02629 2.44623 D91 -0.05956 0.00096 0.00000 -0.01581 -0.01590 -0.07546 D92 3.12236 -0.00066 0.00000 0.00423 0.00375 3.12611 Item Value Threshold Converged? Maximum Force 0.017998 0.000450 NO RMS Force 0.002898 0.000300 NO Maximum Displacement 0.187090 0.001800 NO RMS Displacement 0.037677 0.001200 NO Predicted change in Energy=-1.192844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404140 0.719595 -0.983119 2 6 0 0.433436 -0.691783 -1.004360 3 6 0 -2.323007 -0.723372 -0.696197 4 6 0 -1.275925 -1.332923 0.178466 5 6 0 -1.283866 1.383368 0.218909 6 6 0 -2.312034 0.799704 -0.688532 7 1 0 -2.198547 -1.094421 -1.748494 8 1 0 -3.334372 -1.098430 -0.357442 9 1 0 -2.166620 1.187698 -1.732542 10 1 0 -3.317934 1.175585 -0.350411 11 1 0 -1.137274 2.473376 0.156977 12 1 0 -1.112423 -2.416433 0.063538 13 6 0 -0.918709 0.704797 1.378063 14 1 0 -0.492629 1.255302 2.230812 15 6 0 -0.914240 -0.691924 1.360806 16 1 0 -0.459068 -1.259836 2.186704 17 1 0 -0.022429 1.373583 -1.748038 18 1 0 0.020638 -1.336464 -1.784458 19 6 0 1.584618 1.170671 -0.180266 20 6 0 1.629259 -1.113321 -0.209768 21 8 0 2.047588 2.255867 0.140610 22 8 0 2.115875 -2.184840 0.121636 23 8 0 2.258959 0.035266 0.318981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411842 0.000000 3 C 3.098678 2.773795 0.000000 4 C 2.895639 2.175328 1.494312 0.000000 5 C 2.175966 2.958338 2.521029 2.716603 0.000000 6 C 2.733276 3.140364 1.523135 2.524541 1.490384 7 H 3.263500 2.764632 1.122717 2.149718 3.293441 8 H 4.203945 3.844508 1.130612 2.139951 3.270487 9 H 2.718374 3.289831 2.179600 3.286156 2.150745 10 H 3.802904 4.241166 2.171517 3.277518 2.122435 11 H 2.598369 3.719418 3.514693 3.808884 1.101564 12 H 3.637323 2.550393 2.215664 1.101788 3.806839 13 C 2.706534 3.074845 2.883448 2.391430 1.391918 14 H 3.379427 3.887811 3.979048 3.394788 2.165689 15 C 3.037185 2.722176 2.493366 1.392703 2.397371 16 H 3.835498 3.361865 3.474648 2.169243 3.396915 17 H 1.093052 2.242010 3.285765 3.550753 2.336707 18 H 2.239775 1.092963 2.655722 2.352479 3.621145 19 C 1.497188 2.339463 4.372999 3.818295 2.903925 20 C 2.336358 1.496350 4.001134 2.939225 3.860507 21 O 2.514721 3.550364 5.355204 4.891480 3.444701 22 O 3.547712 2.515489 4.744303 3.497614 4.929483 23 O 2.367303 2.369043 4.754001 3.793031 3.791965 6 7 8 9 10 6 C 0.000000 7 H 2.173501 0.000000 8 H 2.181218 1.795867 0.000000 9 H 1.123228 2.282398 2.912204 0.000000 10 H 1.125809 2.891468 2.274086 1.798877 0.000000 11 H 2.212719 4.181662 4.224887 2.506552 2.587852 12 H 3.514003 2.492156 2.617521 4.162571 4.235354 13 C 2.494229 3.827601 3.478367 3.386198 2.994252 14 H 3.469925 4.926076 4.507175 4.302905 3.827717 15 C 2.894576 3.388096 2.995774 3.830174 3.491933 16 H 3.992765 4.305685 3.842669 4.926118 4.532255 17 H 2.587312 3.290370 4.360456 2.152289 3.585097 18 H 3.347480 2.232635 3.653645 3.340387 4.417345 19 C 3.947132 4.679992 5.420026 4.059758 4.905506 20 C 4.407116 4.125547 4.965850 4.692784 5.452851 21 O 4.670566 5.729119 6.361200 4.733838 5.495173 22 O 5.400950 4.827074 5.578082 5.757756 6.406369 23 O 4.742723 5.041825 5.747014 5.012244 5.731504 11 12 13 14 15 11 H 0.000000 12 H 4.890765 0.000000 13 C 2.160254 3.392282 0.000000 14 H 2.489993 4.308464 1.100809 0.000000 15 C 3.393829 2.167051 1.396834 2.174018 0.000000 16 H 4.303095 2.504480 2.173695 2.515749 1.100823 17 H 2.466071 4.339830 3.320106 4.008282 3.837520 18 H 4.429990 2.421828 3.879517 4.806567 3.343967 19 C 3.036358 4.494529 2.985310 3.183617 3.476846 20 C 4.544514 3.047888 3.509829 4.008643 3.018885 21 O 3.192323 5.641099 3.568757 3.438426 4.353249 22 O 5.681831 3.237116 4.374621 4.804945 3.598047 23 O 4.183901 4.176397 3.415772 3.565785 3.418098 16 17 18 19 20 16 H 0.000000 17 H 4.754760 0.000000 18 H 4.000764 2.710634 0.000000 19 C 3.960627 2.254259 3.362319 0.000000 20 C 3.182083 3.358428 2.262101 2.284619 0.000000 21 O 4.778073 2.937752 4.551840 1.222682 3.413091 22 O 3.427896 4.553065 2.956849 3.410693 1.222610 23 O 3.543070 3.356842 3.363952 1.411782 1.412568 21 22 23 21 O 0.000000 22 O 4.441272 0.000000 23 O 2.237759 2.233447 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269285 -0.686060 -0.982602 2 6 0 -0.316548 0.724974 -0.989302 3 6 0 2.420636 0.788496 -0.544640 4 6 0 1.323507 1.373953 0.283922 5 6 0 1.366110 -1.342298 0.293980 6 6 0 2.429861 -0.734578 -0.554757 7 1 0 2.343294 1.170469 -1.597545 8 1 0 3.408884 1.172513 -0.151982 9 1 0 2.341429 -1.111899 -1.609010 10 1 0 3.422820 -1.101446 -0.171497 11 1 0 1.237484 -2.433290 0.212536 12 1 0 1.151267 2.456557 0.173300 13 6 0 0.935031 -0.682421 1.441225 14 1 0 0.474833 -1.248551 2.265539 15 6 0 0.912565 0.714232 1.439568 16 1 0 0.409539 1.266290 2.248276 17 1 0 0.203325 -1.325282 -1.732801 18 1 0 0.125527 1.384224 -1.740651 19 6 0 -1.481772 -1.161930 -0.244363 20 6 0 -1.555732 1.121484 -0.250203 21 8 0 -1.945330 -2.256780 0.040890 22 8 0 -2.072541 2.182582 0.068790 23 8 0 -2.195210 -0.041389 0.233679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591487 0.8258482 0.6312204 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.0702280860 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498168551002E-01 A.U. after 15 cycles Convg = 0.3423D-08 -V/T = 0.9989 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 0.009172058 -0.004041248 -0.001649023 2 6 0.004618363 0.009006195 0.000218598 3 6 0.002200545 -0.001772492 -0.001670333 4 6 -0.005259691 0.000208310 0.004822031 5 6 -0.002926684 -0.002217490 0.005535241 6 6 0.000104432 -0.000391877 -0.000253215 7 1 0.000173151 -0.000124867 -0.000457139 8 1 0.003776594 0.001495458 0.000943464 9 1 -0.000408055 -0.000311577 0.000076486 10 1 0.000019971 -0.000138908 0.000407553 11 1 0.000906685 0.000162897 -0.001319560 12 1 -0.000481375 -0.000148340 0.000147493 13 6 0.000156230 0.004196904 -0.000500327 14 1 0.000436181 -0.000694069 0.000341172 15 6 0.002413513 -0.004053045 -0.003681876 16 1 -0.000748241 0.000499902 0.000558111 17 1 0.001798953 -0.000618248 -0.001410761 18 1 0.001760694 0.000261625 -0.000544649 19 6 -0.005187307 -0.001665362 0.004686965 20 6 -0.007543647 0.000644404 0.009257004 21 8 -0.002151168 -0.005303368 -0.002873218 22 8 -0.001608037 0.004622091 -0.004741516 23 8 -0.001223164 0.000383108 -0.007892501 ------------------------------------------------------------------- Cartesian Forces: Max 0.009257004 RMS 0.003282437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008298904 RMS 0.001488066 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04526 0.00013 0.00572 0.01438 0.01483 Eigenvalues --- 0.01670 0.01722 0.01868 0.02286 0.02719 Eigenvalues --- 0.02963 0.03260 0.03346 0.03664 0.03949 Eigenvalues --- 0.04196 0.04529 0.04777 0.05071 0.05147 Eigenvalues --- 0.05793 0.06433 0.07084 0.07229 0.07293 Eigenvalues --- 0.07504 0.08465 0.08698 0.09401 0.10197 Eigenvalues --- 0.10740 0.12835 0.13629 0.14580 0.15543 Eigenvalues --- 0.15822 0.16194 0.19642 0.22090 0.24800 Eigenvalues --- 0.25458 0.26511 0.27959 0.29733 0.30104 Eigenvalues --- 0.31448 0.31465 0.31642 0.31645 0.31691 Eigenvalues --- 0.31757 0.31761 0.34363 0.34401 0.35224 Eigenvalues --- 0.40322 0.44572 0.46797 0.47098 0.57154 Eigenvalues --- 0.68131 0.90880 0.967471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D39 1 0.49319 0.48073 0.21153 -0.19629 0.15105 D63 D24 D73 D79 D48 1 0.14219 -0.13782 0.13406 -0.13364 -0.12973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08807 -0.12016 0.00447 -0.04526 2 R2 -0.41532 0.48073 -0.00065 0.00013 3 R3 0.01533 -0.01171 -0.00080 0.00572 4 R4 0.00943 -0.01990 -0.00296 0.01438 5 R5 -0.38103 0.49319 0.00220 0.01483 6 R6 0.01539 -0.01714 0.00026 0.01670 7 R7 0.01757 -0.02182 -0.00178 0.01722 8 R8 0.02592 0.00916 0.00041 0.01868 9 R9 0.00002 -0.00138 0.00274 0.02286 10 R10 -0.00198 0.00147 -0.00014 0.02719 11 R11 0.00901 0.00712 -0.00257 0.02963 12 R12 0.00886 0.00107 -0.00117 0.03260 13 R13 0.06758 -0.06068 0.00082 0.03346 14 R14 0.02801 -0.00555 -0.00366 0.03664 15 R15 0.00897 -0.00168 0.00136 0.03949 16 R16 0.05167 -0.05744 0.00129 0.04196 17 R17 -0.00224 0.00092 -0.00025 0.04529 18 R18 -0.00358 0.00187 -0.00281 0.04777 19 R19 -0.01295 0.09401 -0.00052 0.05071 20 R20 -0.00389 0.00487 0.00022 0.05147 21 R21 -0.03409 0.07197 0.00202 0.05793 22 R22 -0.00390 0.00459 -0.00049 0.06433 23 R23 -0.00132 -0.02278 0.00042 0.07084 24 R24 -0.01187 -0.03106 0.00043 0.07229 25 R25 0.00849 -0.00417 0.00055 0.07293 26 R26 -0.01326 -0.02861 0.00009 0.07504 27 A1 0.03409 -0.03485 -0.00001 0.08465 28 A2 -0.07188 0.04793 -0.00057 0.08698 29 A3 -0.02294 0.02883 0.00128 0.09401 30 A4 0.09811 -0.03145 -0.00048 0.10197 31 A5 0.03861 -0.06098 0.00070 0.10740 32 A6 0.00915 -0.01646 -0.00097 0.12835 33 A7 -0.00906 0.01013 -0.00048 0.13629 34 A8 -0.07308 0.03478 -0.00218 0.14580 35 A9 -0.01402 0.00806 0.00035 0.15543 36 A10 0.13696 -0.05531 -0.00085 0.15822 37 A11 0.05268 -0.05920 -0.00036 0.16194 38 A12 -0.00338 0.00775 -0.00005 0.19642 39 A13 -0.02735 0.01563 0.00130 0.22090 40 A14 -0.02599 0.00925 -0.00270 0.24800 41 A15 0.00416 -0.00430 0.00027 0.25458 42 A16 0.00979 -0.00727 0.00218 0.26511 43 A17 -0.00570 -0.00365 -0.00153 0.27959 44 A18 0.05072 -0.01159 -0.00036 0.29733 45 A19 0.05685 -0.06696 -0.00112 0.30104 46 A20 0.05540 -0.03821 -0.00006 0.31448 47 A21 0.05747 -0.06328 -0.00020 0.31465 48 A22 -0.00563 0.00475 0.00054 0.31642 49 A23 -0.04006 0.04701 -0.00017 0.31645 50 A24 -0.02169 0.01516 0.00050 0.31691 51 A25 0.04854 -0.05034 0.00046 0.31757 52 A26 0.05796 -0.06825 -0.00012 0.31761 53 A27 0.05646 -0.04864 0.00013 0.34363 54 A28 -0.01077 0.00540 -0.00015 0.34401 55 A29 -0.03900 0.04569 -0.00336 0.35224 56 A30 -0.01602 0.01640 0.00063 0.40322 57 A31 -0.00185 0.01346 -0.00257 0.44572 58 A32 -0.00267 0.00038 0.00501 0.46797 59 A33 0.00125 -0.00931 -0.00558 0.47098 60 A34 -0.00928 0.00758 -0.00325 0.57154 61 A35 0.00402 -0.00721 -0.01041 0.68131 62 A36 0.00960 -0.00659 -0.00327 0.90880 63 A37 0.02778 -0.04198 -0.00759 0.96747 64 A38 0.00098 0.01433 0.000001000.00000 65 A39 -0.02617 0.01691 0.000001000.00000 66 A40 0.03183 -0.03994 0.000001000.00000 67 A41 -0.00686 0.00877 0.000001000.00000 68 A42 -0.00793 0.01697 0.000001000.00000 69 A43 0.02431 -0.03727 0.000001000.00000 70 A44 -0.01303 0.00927 0.000001000.00000 71 A45 0.01887 -0.03128 0.000001000.00000 72 A46 -0.00562 0.02099 0.000001000.00000 73 A47 0.00221 -0.01113 0.000001000.00000 74 A48 0.01011 -0.01882 0.000001000.00000 75 A49 -0.01048 0.02601 0.000001000.00000 76 A50 -0.03944 0.05210 0.000001000.00000 77 A51 0.01035 0.00996 0.000001000.00000 78 D1 -0.00188 -0.00581 0.000001000.00000 79 D2 0.14203 -0.05709 0.000001000.00000 80 D3 -0.05138 0.05305 0.000001000.00000 81 D4 -0.12654 0.04197 0.000001000.00000 82 D5 0.01737 -0.00931 0.000001000.00000 83 D6 -0.17604 0.10084 0.000001000.00000 84 D7 0.04716 -0.07815 0.000001000.00000 85 D8 0.19107 -0.12942 0.000001000.00000 86 D9 -0.00234 -0.01928 0.000001000.00000 87 D10 0.01917 -0.01165 0.000001000.00000 88 D11 0.00849 0.00684 0.000001000.00000 89 D12 -0.00326 0.01850 0.000001000.00000 90 D13 -0.01744 0.02338 0.000001000.00000 91 D14 -0.02812 0.04187 0.000001000.00000 92 D15 -0.03988 0.05353 0.000001000.00000 93 D16 0.01294 -0.00105 0.000001000.00000 94 D17 0.00226 0.01743 0.000001000.00000 95 D18 -0.00950 0.02910 0.000001000.00000 96 D19 0.00859 0.03757 0.000001000.00000 97 D20 0.01836 -0.00633 0.000001000.00000 98 D21 0.05483 -0.01715 0.000001000.00000 99 D22 0.06460 -0.06105 0.000001000.00000 100 D23 0.19551 -0.09392 0.000001000.00000 101 D24 0.20527 -0.13782 0.000001000.00000 102 D25 0.00229 0.00960 0.000001000.00000 103 D26 0.01785 -0.00555 0.000001000.00000 104 D27 0.01977 -0.01171 0.000001000.00000 105 D28 0.04011 -0.01185 0.000001000.00000 106 D29 0.05568 -0.02700 0.000001000.00000 107 D30 0.05759 -0.03317 0.000001000.00000 108 D31 0.00486 -0.00189 0.000001000.00000 109 D32 0.02042 -0.01704 0.000001000.00000 110 D33 0.02234 -0.02320 0.000001000.00000 111 D34 0.01750 -0.02907 0.000001000.00000 112 D35 -0.01460 0.03922 0.000001000.00000 113 D36 0.01056 -0.01808 0.000001000.00000 114 D37 -0.02154 0.05022 0.000001000.00000 115 D38 -0.18593 0.08275 0.000001000.00000 116 D39 -0.21802 0.15105 0.000001000.00000 117 D40 0.02872 -0.02375 0.000001000.00000 118 D41 -0.06291 0.05386 0.000001000.00000 119 D42 0.12080 -0.12708 0.000001000.00000 120 D43 0.00259 -0.01521 0.000001000.00000 121 D44 -0.08904 0.06240 0.000001000.00000 122 D45 0.09467 -0.11853 0.000001000.00000 123 D46 0.05127 -0.02640 0.000001000.00000 124 D47 -0.04036 0.05121 0.000001000.00000 125 D48 0.14335 -0.12973 0.000001000.00000 126 D49 0.00378 -0.00507 0.000001000.00000 127 D50 -0.01178 0.01495 0.000001000.00000 128 D51 -0.00101 0.00185 0.000001000.00000 129 D52 0.04951 -0.02267 0.000001000.00000 130 D53 0.03395 -0.00265 0.000001000.00000 131 D54 0.04473 -0.01575 0.000001000.00000 132 D55 -0.01380 -0.00256 0.000001000.00000 133 D56 -0.02936 0.01747 0.000001000.00000 134 D57 -0.01859 0.00436 0.000001000.00000 135 D58 0.04724 -0.04220 0.000001000.00000 136 D59 0.08225 -0.05643 0.000001000.00000 137 D60 0.04552 -0.03960 0.000001000.00000 138 D61 -0.04181 0.03695 0.000001000.00000 139 D62 -0.09835 0.10629 0.000001000.00000 140 D63 -0.13338 0.14219 0.000001000.00000 141 D64 -0.18992 0.21153 0.000001000.00000 142 D65 0.05400 -0.04375 0.000001000.00000 143 D66 -0.00254 0.02559 0.000001000.00000 144 D67 -0.04438 0.05558 0.000001000.00000 145 D68 -0.03242 0.03948 0.000001000.00000 146 D69 -0.04116 0.04731 0.000001000.00000 147 D70 0.04489 -0.04739 0.000001000.00000 148 D71 0.05685 -0.06348 0.000001000.00000 149 D72 0.04811 -0.05566 0.000001000.00000 150 D73 -0.13211 0.13406 0.000001000.00000 151 D74 -0.12015 0.11797 0.000001000.00000 152 D75 -0.12890 0.12579 0.000001000.00000 153 D76 0.09675 -0.11748 0.000001000.00000 154 D77 0.04882 -0.05483 0.000001000.00000 155 D78 0.17944 -0.19629 0.000001000.00000 156 D79 0.13151 -0.13364 0.000001000.00000 157 D80 -0.00226 -0.01125 0.000001000.00000 158 D81 -0.05019 0.05139 0.000001000.00000 159 D82 0.09945 -0.07786 0.000001000.00000 160 D83 0.00051 -0.00691 0.000001000.00000 161 D84 0.05328 -0.06989 0.000001000.00000 162 D85 -0.04453 0.05060 0.000001000.00000 163 D86 0.00823 -0.01237 0.000001000.00000 164 D87 -0.02630 0.03077 0.000001000.00000 165 D88 -0.01886 -0.00384 0.000001000.00000 166 D89 0.02220 -0.02619 0.000001000.00000 167 D90 0.05658 -0.09940 0.000001000.00000 168 D91 0.02543 -0.04365 0.000001000.00000 169 D92 -0.00010 0.01117 0.000001000.00000 RFO step: Lambda0=4.381761270D-04 Lambda=-2.93051052D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02911934 RMS(Int)= 0.00202798 Iteration 2 RMS(Cart)= 0.00176243 RMS(Int)= 0.00031590 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00031589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66799 -0.00734 0.00000 -0.00439 -0.00386 2.66414 R2 4.11198 0.00244 0.00000 -0.03364 -0.03359 4.07839 R3 2.06557 -0.00008 0.00000 0.00001 0.00001 2.06558 R4 2.82928 -0.00830 0.00000 -0.00381 -0.00372 2.82556 R5 4.11077 0.00354 0.00000 -0.01371 -0.01333 4.09745 R6 2.06540 -0.00043 0.00000 0.00023 0.00023 2.06563 R7 2.82769 -0.00449 0.00000 -0.00876 -0.00804 2.81965 R8 2.82384 -0.00136 0.00000 -0.00751 -0.00701 2.81683 R9 2.87831 -0.00123 0.00000 0.00146 0.00127 2.87958 R10 2.12163 0.00049 0.00000 -0.00085 -0.00085 2.12078 R11 2.13655 -0.00064 0.00000 -0.00819 -0.00774 2.12881 R12 2.08208 0.00006 0.00000 0.00010 0.00010 2.08218 R13 2.63183 -0.00251 0.00000 -0.00099 -0.00088 2.63095 R14 2.81642 0.00010 0.00000 0.00235 0.00228 2.81870 R15 2.08165 0.00036 0.00000 0.00129 0.00129 2.08294 R16 2.63034 -0.00138 0.00000 0.00092 0.00076 2.63110 R17 2.12259 -0.00023 0.00000 -0.00116 -0.00116 2.12143 R18 2.12747 0.00006 0.00000 0.00005 0.00005 2.12752 R19 10.54105 -0.00383 0.00000 -0.22639 -0.22697 10.31408 R20 2.08023 0.00009 0.00000 -0.00062 -0.00062 2.07961 R21 2.63963 0.00175 0.00000 0.00099 0.00094 2.64058 R22 2.08025 -0.00015 0.00000 -0.00071 -0.00071 2.07955 R23 2.31053 -0.00628 0.00000 -0.00083 -0.00083 2.30970 R24 2.66788 -0.00514 0.00000 -0.00228 -0.00252 2.66536 R25 2.31040 -0.00362 0.00000 -0.00324 -0.00309 2.30731 R26 2.66937 -0.00488 0.00000 0.00011 -0.00014 2.66923 A1 1.90642 -0.00036 0.00000 -0.01538 -0.01549 1.89093 A2 2.20892 -0.00051 0.00000 -0.00629 -0.00625 2.20267 A3 1.86804 0.00074 0.00000 -0.00218 -0.00275 1.86529 A4 1.47196 0.00154 0.00000 0.05166 0.05173 1.52369 A5 1.79622 -0.00158 0.00000 -0.04112 -0.04156 1.75466 A6 2.09752 -0.00019 0.00000 0.00828 0.00882 2.10634 A7 1.84434 0.00120 0.00000 0.01910 0.01879 1.86314 A8 2.20502 -0.00043 0.00000 0.00272 0.00182 2.20684 A9 1.86524 0.00009 0.00000 0.00309 0.00305 1.86829 A10 1.48817 0.00049 0.00000 0.04181 0.04148 1.52965 A11 1.82989 -0.00084 0.00000 -0.08199 -0.08177 1.74812 A12 2.11143 -0.00011 0.00000 0.00022 0.00098 2.11241 A13 1.98221 -0.00012 0.00000 -0.00035 -0.00081 1.98140 A14 1.91360 0.00007 0.00000 0.00906 0.00928 1.92288 A15 1.89243 0.00026 0.00000 -0.01942 -0.01927 1.87315 A16 1.91176 0.00025 0.00000 0.00980 0.00976 1.92152 A17 1.91416 -0.00058 0.00000 -0.01136 -0.01188 1.90227 A18 1.84456 0.00014 0.00000 0.01292 0.01322 1.85778 A19 1.68315 -0.00064 0.00000 -0.02286 -0.02242 1.66073 A20 1.68758 0.00109 0.00000 0.01831 0.01835 1.70593 A21 1.69299 -0.00103 0.00000 0.01406 0.01366 1.70665 A22 2.03094 -0.00037 0.00000 -0.00041 -0.00034 2.03060 A23 2.08420 0.00115 0.00000 -0.00169 -0.00158 2.08262 A24 2.09744 -0.00054 0.00000 -0.00190 -0.00219 2.09526 A25 1.65024 -0.00024 0.00000 0.00204 0.00233 1.65257 A26 1.73915 -0.00053 0.00000 -0.00994 -0.01005 1.72910 A27 1.67882 0.00004 0.00000 0.02103 0.02094 1.69976 A28 2.03207 -0.00036 0.00000 -0.00199 -0.00216 2.02990 A29 2.09106 0.00067 0.00000 -0.00548 -0.00553 2.08553 A30 2.08783 0.00000 0.00000 0.00192 0.00200 2.08983 A31 1.98192 -0.00006 0.00000 -0.00099 -0.00070 1.98122 A32 1.91949 -0.00025 0.00000 0.00139 0.00126 1.92075 A33 1.90597 0.00004 0.00000 -0.00278 -0.00284 1.90314 A34 1.91913 0.00015 0.00000 0.00239 0.00235 1.92148 A35 1.87840 0.00009 0.00000 -0.00359 -0.00374 1.87465 A36 1.85407 0.00005 0.00000 0.00375 0.00380 1.85786 A37 0.67022 -0.00143 0.00000 0.01914 0.01917 0.68939 A38 2.09770 0.00135 0.00000 0.00669 0.00666 2.10436 A39 2.06919 -0.00105 0.00000 -0.00476 -0.00486 2.06434 A40 2.10410 -0.00031 0.00000 0.00076 0.00075 2.10486 A41 2.05995 0.00013 0.00000 0.00241 0.00238 2.06232 A42 2.10234 0.00062 0.00000 0.00411 0.00374 2.10609 A43 2.10355 -0.00065 0.00000 0.00083 0.00044 2.10399 A44 2.35560 -0.00092 0.00000 -0.00513 -0.00537 2.35023 A45 1.90069 0.00059 0.00000 0.00398 0.00393 1.90461 A46 2.02654 0.00038 0.00000 0.00203 0.00178 2.02833 A47 2.35875 0.00146 0.00000 -0.00081 -0.00166 2.35710 A48 1.90282 -0.00079 0.00000 0.00237 0.00158 1.90440 A49 2.01944 -0.00051 0.00000 0.00321 0.00223 2.02166 A50 0.94854 -0.00087 0.00000 0.00823 0.00735 0.95589 A51 1.88456 -0.00047 0.00000 -0.00242 -0.00272 1.88184 D1 0.01325 0.00046 0.00000 -0.02073 -0.02073 -0.00748 D2 1.68419 0.00185 0.00000 0.04889 0.04877 1.73296 D3 -1.92921 0.00085 0.00000 0.06199 0.06197 -1.86724 D4 -1.68649 -0.00107 0.00000 -0.07406 -0.07400 -1.76049 D5 -0.01555 0.00033 0.00000 -0.00445 -0.00450 -0.02005 D6 2.65424 -0.00067 0.00000 0.00866 0.00870 2.66294 D7 1.94635 -0.00117 0.00000 -0.07635 -0.07641 1.86994 D8 -2.66589 0.00022 0.00000 -0.00673 -0.00691 -2.67280 D9 0.00390 -0.00078 0.00000 0.00637 0.00628 0.01019 D10 -1.11717 -0.00034 0.00000 0.01585 0.01582 -1.10135 D11 3.10997 0.00019 0.00000 0.01921 0.01930 3.12928 D12 0.98909 0.00030 0.00000 0.01392 0.01406 1.00315 D13 1.09637 -0.00037 0.00000 0.02570 0.02578 1.12215 D14 -0.95967 0.00015 0.00000 0.02906 0.02926 -0.93041 D15 -3.08056 0.00027 0.00000 0.02377 0.02401 -3.05654 D16 -3.09756 -0.00028 0.00000 0.04423 0.04351 -3.05405 D17 1.12958 0.00025 0.00000 0.04759 0.04699 1.17657 D18 -0.99130 0.00037 0.00000 0.04230 0.04175 -0.94956 D19 3.12212 -0.00044 0.00000 -0.01035 -0.01041 3.11170 D20 -0.05037 0.00169 0.00000 0.02806 0.02815 -0.02222 D21 -1.15280 -0.00125 0.00000 -0.04673 -0.04628 -1.19908 D22 1.95790 0.00087 0.00000 -0.00833 -0.00772 1.95018 D23 0.43424 -0.00040 0.00000 -0.00780 -0.00784 0.42640 D24 -2.73825 0.00172 0.00000 0.03060 0.03072 -2.70753 D25 1.08844 -0.00002 0.00000 0.02381 0.02408 1.11253 D26 3.14083 -0.00031 0.00000 0.02247 0.02266 -3.11969 D27 -1.01967 -0.00085 0.00000 0.02747 0.02777 -0.99190 D28 -1.11876 0.00017 0.00000 0.00696 0.00636 -1.11240 D29 0.93363 -0.00012 0.00000 0.00561 0.00493 0.93857 D30 3.05631 -0.00067 0.00000 0.01062 0.01005 3.06636 D31 3.05574 0.00021 0.00000 0.00095 0.00113 3.05688 D32 -1.17505 -0.00008 0.00000 -0.00039 -0.00029 -1.17534 D33 0.94763 -0.00062 0.00000 0.00462 0.00482 0.95245 D34 3.10871 0.00242 0.00000 0.04529 0.04558 -3.12890 D35 0.04377 -0.00039 0.00000 -0.03893 -0.03883 0.00494 D36 1.15629 0.00141 0.00000 0.05812 0.05766 1.21395 D37 -1.90865 -0.00140 0.00000 -0.02610 -0.02674 -1.93539 D38 -0.47406 0.00138 0.00000 0.05830 0.05814 -0.41593 D39 2.74418 -0.00143 0.00000 -0.02592 -0.02627 2.71791 D40 -1.18528 0.00053 0.00000 -0.00237 -0.00219 -1.18747 D41 -2.94397 -0.00029 0.00000 -0.01106 -0.01117 -2.95514 D42 0.59140 -0.00079 0.00000 0.00000 0.00005 0.59146 D43 0.95963 0.00082 0.00000 0.01693 0.01706 0.97669 D44 -0.79906 -0.00001 0.00000 0.00825 0.00808 -0.79097 D45 2.73632 -0.00051 0.00000 0.01931 0.01930 2.75562 D46 2.96551 0.00117 0.00000 0.02647 0.02700 2.99251 D47 1.20682 0.00034 0.00000 0.01779 0.01802 1.22485 D48 -1.54099 -0.00016 0.00000 0.02885 0.02924 -1.51174 D49 -0.02795 0.00044 0.00000 0.01130 0.01128 -0.01667 D50 2.13085 0.00040 0.00000 0.01478 0.01483 2.14568 D51 -2.12421 0.00033 0.00000 0.01849 0.01848 -2.10573 D52 -2.17387 0.00025 0.00000 -0.00758 -0.00770 -2.18157 D53 -0.01507 0.00021 0.00000 -0.00410 -0.00415 -0.01923 D54 2.01305 0.00014 0.00000 -0.00040 -0.00050 2.01255 D55 2.09235 0.00026 0.00000 -0.02226 -0.02234 2.07001 D56 -2.03204 0.00022 0.00000 -0.01878 -0.01880 -2.05083 D57 -0.00392 0.00016 0.00000 -0.01508 -0.01514 -0.01906 D58 -0.27825 0.00025 0.00000 0.01554 0.01488 -0.26337 D59 -2.45164 0.00061 0.00000 0.03623 0.03563 -2.41601 D60 1.77230 0.00054 0.00000 0.02330 0.02294 1.79524 D61 1.16886 -0.00037 0.00000 -0.02482 -0.02463 1.14423 D62 -1.77476 -0.00084 0.00000 -0.06631 -0.06620 -1.84096 D63 -0.60220 0.00073 0.00000 -0.00605 -0.00613 -0.60833 D64 2.73737 0.00026 0.00000 -0.04753 -0.04770 2.68967 D65 2.94836 0.00015 0.00000 0.00510 0.00508 2.95344 D66 0.00474 -0.00032 0.00000 -0.03639 -0.03649 -0.03175 D67 1.19668 0.00008 0.00000 0.00485 0.00481 1.20149 D68 -0.96232 0.00034 0.00000 0.00191 0.00186 -0.96046 D69 -2.97469 0.00016 0.00000 -0.00179 -0.00180 -2.97649 D70 2.99675 -0.00072 0.00000 -0.00574 -0.00578 2.99098 D71 0.83776 -0.00046 0.00000 -0.00868 -0.00873 0.82903 D72 -1.17462 -0.00065 0.00000 -0.01239 -0.01238 -1.18700 D73 -0.54520 0.00006 0.00000 -0.01991 -0.01995 -0.56515 D74 -2.70420 0.00032 0.00000 -0.02285 -0.02290 -2.72710 D75 1.56661 0.00013 0.00000 -0.02655 -0.02656 1.54006 D76 1.83693 -0.00039 0.00000 0.01912 0.01899 1.85592 D77 -1.13848 -0.00032 0.00000 0.00082 0.00064 -1.13784 D78 -2.72072 -0.00051 0.00000 0.03296 0.03302 -2.68770 D79 0.58706 -0.00044 0.00000 0.01466 0.01466 0.60173 D80 0.00772 0.00022 0.00000 0.01737 0.01733 0.02505 D81 -2.96768 0.00028 0.00000 -0.00093 -0.00103 -2.96871 D82 0.35817 0.00076 0.00000 0.05535 0.05473 0.41289 D83 0.00108 -0.00024 0.00000 -0.00261 -0.00267 -0.00159 D84 2.94456 0.00038 0.00000 0.03930 0.03924 2.98380 D85 -2.97369 -0.00034 0.00000 -0.02156 -0.02161 -2.99531 D86 -0.03022 0.00028 0.00000 0.02035 0.02030 -0.00992 D87 0.07779 -0.00194 0.00000 -0.05266 -0.05254 0.02525 D88 -3.08815 -0.00029 0.00000 -0.02255 -0.02212 -3.11026 D89 -0.61493 -0.00190 0.00000 -0.07434 -0.07492 -0.68984 D90 2.44623 0.00105 0.00000 0.01399 0.01366 2.45989 D91 -0.07546 0.00152 0.00000 0.05679 0.05658 -0.01888 D92 3.12611 -0.00078 0.00000 -0.00891 -0.00948 3.11663 Item Value Threshold Converged? Maximum Force 0.008299 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.153891 0.001800 NO RMS Displacement 0.030227 0.001200 NO Predicted change in Energy=-1.448281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403853 0.740674 -1.012302 2 6 0 0.416777 -0.668767 -1.041459 3 6 0 -2.299298 -0.735476 -0.691689 4 6 0 -1.247604 -1.334313 0.178500 5 6 0 -1.259233 1.379567 0.205790 6 6 0 -2.298015 0.788323 -0.686515 7 1 0 -2.196458 -1.117587 -1.741882 8 1 0 -3.295473 -1.102532 -0.314934 9 1 0 -2.174308 1.176665 -1.732529 10 1 0 -3.299689 1.155260 -0.326636 11 1 0 -1.117701 2.470377 0.134760 12 1 0 -1.084724 -2.418916 0.072841 13 6 0 -0.895133 0.710329 1.371166 14 1 0 -0.488978 1.264168 2.231024 15 6 0 -0.887997 -0.686918 1.357438 16 1 0 -0.467468 -1.252452 2.202608 17 1 0 0.017150 1.399095 -1.794426 18 1 0 0.027280 -1.305290 -1.840184 19 6 0 1.551304 1.167544 -0.153919 20 6 0 1.560073 -1.113341 -0.192005 21 8 0 2.015395 2.245999 0.185827 22 8 0 2.034440 -2.193690 0.122007 23 8 0 2.211242 0.022351 0.338394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409801 0.000000 3 C 3.096585 2.739316 0.000000 4 C 2.907041 2.168275 1.490602 0.000000 5 C 2.158190 2.925801 2.522026 2.714042 0.000000 6 C 2.721855 3.101482 1.523808 2.521348 1.491592 7 H 3.278268 2.742450 1.122270 2.152942 3.302665 8 H 4.191509 3.807466 1.126517 2.119190 3.252422 9 H 2.712145 3.255292 2.180654 3.288742 2.153047 10 H 3.789228 4.201211 2.170007 3.265607 2.120673 11 H 2.573470 3.686778 3.515208 3.807158 1.102244 12 H 3.657377 2.561092 2.212163 1.101843 3.804813 13 C 2.714628 3.073072 2.883991 2.393167 1.392318 14 H 3.404461 3.907144 3.977196 3.397127 2.169835 15 C 3.053287 2.730837 2.488584 1.392240 2.394675 16 H 3.881674 3.412704 3.464076 2.170790 3.397308 17 H 1.093058 2.236675 3.337417 3.600494 2.372846 18 H 2.239010 1.093084 2.656444 2.387731 3.612421 19 C 1.495220 2.333863 4.328721 3.768777 2.841384 20 C 2.333903 1.492093 3.909886 2.840625 3.784351 21 O 2.509698 3.543680 5.317500 4.844157 3.387372 22 O 3.543439 2.509158 4.644327 3.393160 4.860397 23 O 2.367915 2.366800 4.688321 3.718834 3.728782 6 7 8 9 10 6 C 0.000000 7 H 2.180964 0.000000 8 H 2.169869 1.801178 0.000000 9 H 1.122611 2.294378 2.908836 0.000000 10 H 1.125837 2.895838 2.257827 1.800965 0.000000 11 H 2.212903 4.190345 4.208396 2.505369 2.589110 12 H 3.512133 2.494520 2.602047 4.168304 4.223789 13 C 2.491628 3.837420 3.448337 3.389200 2.976976 14 H 3.465700 4.936824 4.467615 4.307870 3.801787 15 C 2.888292 3.391656 2.960660 3.830853 3.470733 16 H 3.982800 4.308898 3.789209 4.929424 4.496180 17 H 2.638275 3.352091 4.406871 2.203587 3.635284 18 H 3.334841 2.233810 3.661720 3.319440 4.406117 19 C 3.904449 4.667888 5.354477 4.046268 4.854083 20 C 4.329631 4.063701 4.857114 4.643592 5.364883 21 O 4.635872 5.724464 6.298313 4.730453 5.449996 22 O 5.321303 4.746849 5.457977 5.701943 6.314244 23 O 4.687276 5.005480 5.658279 4.985401 5.665344 11 12 13 14 15 11 H 0.000000 12 H 4.889796 0.000000 13 C 2.162408 3.393194 0.000000 14 H 2.498911 4.310194 1.100480 0.000000 15 C 3.393555 2.165342 1.397332 2.174650 0.000000 16 H 4.307930 2.505504 2.174098 2.516872 1.100448 17 H 2.481389 4.390674 3.365655 4.059387 3.886513 18 H 4.412148 2.477172 3.902094 4.841836 3.383032 19 C 2.984007 4.456766 2.918902 3.140071 3.416639 20 C 4.485564 2.961354 3.434721 3.965126 2.928422 21 O 3.141535 5.602226 3.497783 3.379158 4.290030 22 O 5.629358 3.127671 4.310002 4.772040 3.512447 23 O 4.137168 4.110194 3.345071 3.523542 3.338682 16 17 18 19 20 16 H 0.000000 17 H 4.820979 0.000000 18 H 4.073296 2.704791 0.000000 19 C 3.935104 2.257988 3.358727 0.000000 20 C 3.140771 3.355697 2.258937 2.281220 0.000000 21 O 4.740377 2.937964 4.546315 1.222241 3.411047 22 O 3.387384 4.544258 2.944171 3.406971 1.220975 23 O 3.503699 3.355352 3.358352 1.410446 1.412495 21 22 23 21 O 0.000000 22 O 4.440188 0.000000 23 O 2.237463 2.233589 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275467 -0.700194 -1.021396 2 6 0 -0.291748 0.709496 -1.028417 3 6 0 2.398740 0.777673 -0.518046 4 6 0 1.295442 1.359372 0.298198 5 6 0 1.315256 -1.354551 0.282138 6 6 0 2.402665 -0.746004 -0.537654 7 1 0 2.356578 1.176673 -1.566145 8 1 0 3.369652 1.141147 -0.077299 9 1 0 2.342212 -1.117475 -1.595298 10 1 0 3.382715 -1.116131 -0.125323 11 1 0 1.182101 -2.444422 0.185216 12 1 0 1.135148 2.445125 0.200709 13 6 0 0.880705 -0.705474 1.434707 14 1 0 0.426597 -1.274410 2.260027 15 6 0 0.869337 0.691786 1.443229 16 1 0 0.397697 1.242272 2.271183 17 1 0 0.159027 -1.344677 -1.789922 18 1 0 0.141831 1.360058 -1.792362 19 6 0 -1.469951 -1.144122 -0.239208 20 6 0 -1.484709 1.137050 -0.240772 21 8 0 -1.949351 -2.229229 0.055056 22 8 0 -1.980658 2.210843 0.062186 23 8 0 -2.161888 -0.008909 0.231826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553213 0.8507166 0.6470226 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9055460309 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512060042130E-01 A.U. after 15 cycles Convg = 0.3636D-08 -V/T = 0.9989 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 0.004275083 -0.000950009 0.002109810 2 6 0.000196902 0.002081445 0.004162367 3 6 0.000194097 0.000507258 -0.000924925 4 6 -0.001399567 -0.000641887 0.000104452 5 6 -0.002157702 -0.000324367 0.000111359 6 6 0.000502622 -0.000244724 -0.000666994 7 1 0.000071976 0.000302125 -0.000027881 8 1 0.000150974 -0.000017068 -0.000152080 9 1 -0.000138170 -0.000232766 0.000104158 10 1 -0.000112142 0.000023271 -0.000020029 11 1 0.000660122 -0.000082737 -0.000876073 12 1 0.000133549 -0.000251024 -0.000135852 13 6 0.000056563 -0.000731725 0.001607336 14 1 0.000981127 -0.000443710 -0.000070279 15 6 0.001008244 0.000466715 0.000910621 16 1 0.000668690 0.000348034 -0.000030535 17 1 0.001308225 -0.000089812 -0.000535090 18 1 0.001323938 0.000377023 -0.000117551 19 6 -0.000957973 0.000308875 0.000109707 20 6 -0.000061224 0.002008277 0.000147320 21 8 -0.001779696 -0.003770360 -0.001271940 22 8 -0.001250810 0.001014554 -0.000888366 23 8 -0.003674831 0.000342611 -0.003649534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004275083 RMS 0.001325243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005392686 RMS 0.000829634 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03967 -0.00071 0.00584 0.01425 0.01600 Eigenvalues --- 0.01670 0.01719 0.01850 0.02282 0.02732 Eigenvalues --- 0.02888 0.03260 0.03407 0.03556 0.03932 Eigenvalues --- 0.04161 0.04521 0.04826 0.05161 0.05234 Eigenvalues --- 0.05735 0.06442 0.07189 0.07277 0.07400 Eigenvalues --- 0.07660 0.08430 0.08676 0.09611 0.10363 Eigenvalues --- 0.10660 0.12687 0.13521 0.14404 0.15637 Eigenvalues --- 0.15863 0.16053 0.19541 0.22074 0.24794 Eigenvalues --- 0.25485 0.26502 0.27966 0.29728 0.30126 Eigenvalues --- 0.31448 0.31466 0.31642 0.31646 0.31694 Eigenvalues --- 0.31759 0.31762 0.34365 0.34401 0.35336 Eigenvalues --- 0.40386 0.44514 0.46988 0.47465 0.58349 Eigenvalues --- 0.68232 0.90756 0.968921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D39 1 0.52086 0.49564 0.18509 -0.16735 0.16138 D24 D8 D63 D79 D6 1 -0.15358 -0.14449 0.13149 -0.12696 0.12441 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09172 -0.11347 0.00072 -0.03967 2 R2 -0.41831 0.49564 0.00077 -0.00071 3 R3 0.01594 -0.01128 0.00000 0.00584 4 R4 0.00988 -0.00164 -0.00080 0.01425 5 R5 -0.39044 0.52086 -0.00044 0.01600 6 R6 0.01594 -0.01316 0.00007 0.01670 7 R7 0.01578 -0.00420 -0.00035 0.01719 8 R8 0.02797 -0.00160 0.00012 0.01850 9 R9 -0.00137 0.00014 0.00042 0.02282 10 R10 -0.00181 0.00153 -0.00032 0.02732 11 R11 0.00812 0.00459 -0.00090 0.02888 12 R12 0.00918 -0.00184 -0.00080 0.03260 13 R13 0.06781 -0.07912 0.00022 0.03407 14 R14 0.02492 -0.00866 0.00080 0.03556 15 R15 0.00897 -0.00213 0.00040 0.03932 16 R16 0.05604 -0.07737 -0.00036 0.04161 17 R17 -0.00200 0.00137 0.00056 0.04521 18 R18 -0.00374 0.00017 -0.00016 0.04826 19 R19 0.04593 0.09005 -0.00001 0.05161 20 R20 -0.00387 0.00378 -0.00044 0.05234 21 R21 -0.03560 0.07543 0.00126 0.05735 22 R22 -0.00386 0.00350 0.00022 0.06442 23 R23 -0.00115 -0.01272 -0.00038 0.07189 24 R24 -0.01090 -0.01608 0.00019 0.07277 25 R25 0.00643 -0.00223 0.00079 0.07400 26 R26 -0.01164 -0.01396 -0.00087 0.07660 27 A1 0.03847 -0.02767 0.00008 0.08430 28 A2 -0.07500 0.04978 -0.00064 0.08676 29 A3 -0.02099 0.02442 -0.00018 0.09611 30 A4 0.07954 -0.04084 0.00035 0.10363 31 A5 0.06515 -0.06737 0.00110 0.10660 32 A6 0.00605 -0.00942 -0.00113 0.12687 33 A7 -0.01393 -0.00177 -0.00049 0.13521 34 A8 -0.07534 0.04020 -0.00124 0.14404 35 A9 -0.01580 0.00902 0.00012 0.15637 36 A10 0.11351 -0.06100 -0.00047 0.15863 37 A11 0.07986 -0.06880 0.00001 0.16053 38 A12 0.00709 0.01191 0.00019 0.19541 39 A13 -0.02478 0.01772 0.00128 0.22074 40 A14 -0.02722 0.00828 0.00010 0.24794 41 A15 0.00676 -0.01007 -0.00022 0.25485 42 A16 0.00569 -0.00136 -0.00052 0.26502 43 A17 -0.00316 -0.00710 0.00013 0.27966 44 A18 0.04794 -0.00970 -0.00038 0.29728 45 A19 0.06440 -0.07069 -0.00010 0.30126 46 A20 0.05333 -0.03739 -0.00011 0.31448 47 A21 0.05643 -0.04708 -0.00042 0.31466 48 A22 -0.00685 0.00435 -0.00011 0.31642 49 A23 -0.04173 0.03823 0.00013 0.31646 50 A24 -0.02246 0.02058 -0.00021 0.31694 51 A25 0.05461 -0.05780 -0.00008 0.31759 52 A26 0.06267 -0.05689 -0.00018 0.31762 53 A27 0.04964 -0.03577 -0.00013 0.34365 54 A28 -0.00980 0.00872 0.00001 0.34401 55 A29 -0.04056 0.03714 -0.00073 0.35336 56 A30 -0.01930 0.01678 -0.00052 0.40386 57 A31 -0.00500 0.01422 -0.00113 0.44514 58 A32 -0.00249 0.00351 -0.00355 0.46988 59 A33 0.00341 -0.01100 -0.00384 0.47465 60 A34 -0.00820 0.00635 -0.00042 0.58349 61 A35 0.00512 -0.00933 -0.00664 0.68232 62 A36 0.00840 -0.00560 -0.00062 0.90756 63 A37 0.02730 -0.04145 -0.00511 0.96892 64 A38 -0.00239 0.01031 0.000001000.00000 65 A39 -0.02352 0.02008 0.000001000.00000 66 A40 0.03141 -0.03529 0.000001000.00000 67 A41 -0.01105 0.01320 0.000001000.00000 68 A42 -0.00862 0.01396 0.000001000.00000 69 A43 0.02599 -0.03416 0.000001000.00000 70 A44 -0.01070 0.00474 0.000001000.00000 71 A45 0.01565 -0.02194 0.000001000.00000 72 A46 -0.00494 0.01748 0.000001000.00000 73 A47 0.00148 -0.00489 0.000001000.00000 74 A48 0.00994 -0.01175 0.000001000.00000 75 A49 -0.01146 0.01695 0.000001000.00000 76 A50 -0.04005 0.04837 0.000001000.00000 77 A51 0.01152 -0.00042 0.000001000.00000 78 D1 -0.00329 -0.00279 0.000001000.00000 79 D2 0.10240 -0.06713 0.000001000.00000 80 D3 -0.08076 0.07145 0.000001000.00000 81 D4 -0.10436 0.05016 0.000001000.00000 82 D5 0.00133 -0.01418 0.000001000.00000 83 D6 -0.18183 0.12441 0.000001000.00000 84 D7 0.07764 -0.08015 0.000001000.00000 85 D8 0.18332 -0.14449 0.000001000.00000 86 D9 0.00016 -0.00591 0.000001000.00000 87 D10 0.01862 -0.01205 0.000001000.00000 88 D11 0.00548 0.00189 0.000001000.00000 89 D12 -0.00347 0.00829 0.000001000.00000 90 D13 -0.02393 0.02033 0.000001000.00000 91 D14 -0.03707 0.03427 0.000001000.00000 92 D15 -0.04602 0.04067 0.000001000.00000 93 D16 0.00084 -0.00071 0.000001000.00000 94 D17 -0.01230 0.01323 0.000001000.00000 95 D18 -0.02125 0.01964 0.000001000.00000 96 D19 0.00855 0.03374 0.000001000.00000 97 D20 0.00770 -0.01270 0.000001000.00000 98 D21 0.07039 -0.01603 0.000001000.00000 99 D22 0.06954 -0.06247 0.000001000.00000 100 D23 0.20520 -0.10714 0.000001000.00000 101 D24 0.20435 -0.15358 0.000001000.00000 102 D25 -0.00284 0.01184 0.000001000.00000 103 D26 0.01224 -0.00431 0.000001000.00000 104 D27 0.01586 -0.00367 0.000001000.00000 105 D28 0.04001 -0.00923 0.000001000.00000 106 D29 0.05509 -0.02538 0.000001000.00000 107 D30 0.05870 -0.02474 0.000001000.00000 108 D31 0.00705 -0.00596 0.000001000.00000 109 D32 0.02213 -0.02211 0.000001000.00000 110 D33 0.02574 -0.02147 0.000001000.00000 111 D34 -0.00052 -0.03240 0.000001000.00000 112 D35 -0.00817 0.02283 0.000001000.00000 113 D36 -0.01220 -0.00587 0.000001000.00000 114 D37 -0.01986 0.04935 0.000001000.00000 115 D38 -0.19741 0.10615 0.000001000.00000 116 D39 -0.20506 0.16138 0.000001000.00000 117 D40 0.03089 -0.03346 0.000001000.00000 118 D41 -0.06185 0.04500 0.000001000.00000 119 D42 0.12610 -0.12223 0.000001000.00000 120 D43 -0.00091 -0.01579 0.000001000.00000 121 D44 -0.09366 0.06267 0.000001000.00000 122 D45 0.09430 -0.10456 0.000001000.00000 123 D46 0.04552 -0.02858 0.000001000.00000 124 D47 -0.04722 0.04988 0.000001000.00000 125 D48 0.14073 -0.11735 0.000001000.00000 126 D49 0.00049 -0.00113 0.000001000.00000 127 D50 -0.01585 0.02032 0.000001000.00000 128 D51 -0.00515 0.00919 0.000001000.00000 129 D52 0.05013 -0.02401 0.000001000.00000 130 D53 0.03379 -0.00256 0.000001000.00000 131 D54 0.04449 -0.01369 0.000001000.00000 132 D55 -0.00907 -0.00743 0.000001000.00000 133 D56 -0.02541 0.01402 0.000001000.00000 134 D57 -0.01472 0.00289 0.000001000.00000 135 D58 0.04100 -0.03675 0.000001000.00000 136 D59 0.06885 -0.04782 0.000001000.00000 137 D60 0.03722 -0.03711 0.000001000.00000 138 D61 -0.03634 0.02981 0.000001000.00000 139 D62 -0.08419 0.08341 0.000001000.00000 140 D63 -0.13538 0.13149 0.000001000.00000 141 D64 -0.18322 0.18509 0.000001000.00000 142 D65 0.05622 -0.03844 0.000001000.00000 143 D66 0.00837 0.01516 0.000001000.00000 144 D67 -0.04839 0.05558 0.000001000.00000 145 D68 -0.03516 0.03567 0.000001000.00000 146 D69 -0.04368 0.04416 0.000001000.00000 147 D70 0.04931 -0.03746 0.000001000.00000 148 D71 0.06255 -0.05738 0.000001000.00000 149 D72 0.05402 -0.04888 0.000001000.00000 150 D73 -0.13068 0.12427 0.000001000.00000 151 D74 -0.11744 0.10436 0.000001000.00000 152 D75 -0.12597 0.11286 0.000001000.00000 153 D76 0.09325 -0.08680 0.000001000.00000 154 D77 0.04869 -0.04641 0.000001000.00000 155 D78 0.17754 -0.16735 0.000001000.00000 156 D79 0.13298 -0.12696 0.000001000.00000 157 D80 -0.00666 -0.00171 0.000001000.00000 158 D81 -0.05122 0.03868 0.000001000.00000 159 D82 0.08396 -0.07628 0.000001000.00000 160 D83 0.00022 -0.00281 0.000001000.00000 161 D84 0.04479 -0.05186 0.000001000.00000 162 D85 -0.04137 0.03358 0.000001000.00000 163 D86 0.00319 -0.01547 0.000001000.00000 164 D87 -0.01234 0.02660 0.000001000.00000 165 D88 -0.01296 -0.01020 0.000001000.00000 166 D89 0.05083 -0.04199 0.000001000.00000 167 D90 0.05880 -0.09987 0.000001000.00000 168 D91 0.01281 -0.03076 0.000001000.00000 169 D92 0.00685 0.01251 0.000001000.00000 RFO step: Lambda0=1.297406153D-05 Lambda=-1.34654006D-03. 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)= 0.08766369 RMS(Int)= 0.00356255 Iteration 2 RMS(Cart)= 0.00421648 RMS(Int)= 0.00104265 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00104263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66414 -0.00264 0.00000 -0.01400 -0.01474 2.64939 R2 4.07839 0.00011 0.00000 -0.00281 -0.00265 4.07574 R3 2.06558 -0.00013 0.00000 -0.00065 -0.00065 2.06493 R4 2.82556 -0.00539 0.00000 -0.02353 -0.02361 2.80194 R5 4.09745 0.00016 0.00000 0.00019 -0.00008 4.09737 R6 2.06563 -0.00061 0.00000 -0.00357 -0.00357 2.06206 R7 2.81965 -0.00340 0.00000 -0.01210 -0.01090 2.80875 R8 2.81683 0.00114 0.00000 0.00899 0.00985 2.82668 R9 2.87958 -0.00069 0.00000 -0.01311 -0.01294 2.86664 R10 2.12078 -0.00007 0.00000 0.00081 0.00081 2.12160 R11 2.12881 0.00062 0.00000 0.00698 0.00757 2.13638 R12 2.08218 0.00028 0.00000 0.00030 0.00030 2.08248 R13 2.63095 0.00114 0.00000 -0.00847 -0.00840 2.62255 R14 2.81870 0.00021 0.00000 -0.01417 -0.01377 2.80493 R15 2.08294 0.00006 0.00000 -0.00010 -0.00010 2.08284 R16 2.63110 0.00172 0.00000 0.00863 0.00891 2.64001 R17 2.12143 -0.00019 0.00000 -0.00254 -0.00254 2.11888 R18 2.12752 0.00010 0.00000 -0.00014 -0.00014 2.12739 R19 10.31408 -0.00107 0.00000 0.25006 0.24907 10.56315 R20 2.07961 0.00008 0.00000 -0.00071 -0.00071 2.07889 R21 2.64058 -0.00086 0.00000 -0.00993 -0.00955 2.63103 R22 2.07955 0.00005 0.00000 -0.00153 -0.00153 2.07801 R23 2.30970 -0.00436 0.00000 -0.01275 -0.01275 2.29695 R24 2.66536 -0.00334 0.00000 -0.02190 -0.02172 2.64364 R25 2.30731 -0.00093 0.00000 -0.00409 -0.00345 2.30386 R26 2.66923 -0.00326 0.00000 -0.01671 -0.01652 2.65271 A1 1.89093 -0.00030 0.00000 -0.00260 -0.00652 1.88441 A2 2.20267 -0.00012 0.00000 -0.02832 -0.02851 2.17416 A3 1.86529 0.00044 0.00000 0.00636 0.00645 1.87174 A4 1.52369 0.00058 0.00000 0.06027 0.06203 1.58572 A5 1.75466 -0.00034 0.00000 -0.03930 -0.03711 1.71756 A6 2.10634 -0.00037 0.00000 0.00934 0.00930 2.11563 A7 1.86314 0.00072 0.00000 0.00163 -0.00256 1.86058 A8 2.20684 -0.00027 0.00000 -0.00815 -0.00874 2.19810 A9 1.86829 0.00001 0.00000 -0.00799 -0.00816 1.86013 A10 1.52965 0.00010 0.00000 0.00585 0.00774 1.53739 A11 1.74812 0.00005 0.00000 0.06082 0.06287 1.81099 A12 2.11241 -0.00014 0.00000 -0.01391 -0.01531 2.09710 A13 1.98140 -0.00030 0.00000 0.00894 0.00700 1.98840 A14 1.92288 0.00013 0.00000 -0.00422 -0.00331 1.91957 A15 1.87315 0.00035 0.00000 0.01148 0.01151 1.88467 A16 1.92152 -0.00011 0.00000 -0.00950 -0.00962 1.91190 A17 1.90227 0.00005 0.00000 -0.00412 -0.00310 1.89917 A18 1.85778 -0.00011 0.00000 -0.00276 -0.00266 1.85511 A19 1.66073 -0.00003 0.00000 0.01891 0.01875 1.67948 A20 1.70593 0.00024 0.00000 0.01528 0.01675 1.72268 A21 1.70665 -0.00077 0.00000 -0.04666 -0.04813 1.65852 A22 2.03060 -0.00012 0.00000 -0.00814 -0.00800 2.02260 A23 2.08262 0.00068 0.00000 0.01831 0.01809 2.10071 A24 2.09526 -0.00032 0.00000 -0.00437 -0.00425 2.09100 A25 1.65257 0.00026 0.00000 0.00999 0.00980 1.66237 A26 1.72910 -0.00047 0.00000 -0.02876 -0.02756 1.70154 A27 1.69976 -0.00046 0.00000 -0.00533 -0.00663 1.69313 A28 2.02990 -0.00034 0.00000 0.01241 0.01263 2.04254 A29 2.08553 0.00063 0.00000 0.00735 0.00709 2.09263 A30 2.08983 -0.00001 0.00000 -0.00944 -0.00971 2.08012 A31 1.98122 0.00002 0.00000 -0.01065 -0.01205 1.96917 A32 1.92075 -0.00016 0.00000 -0.00029 -0.00055 1.92020 A33 1.90314 0.00000 0.00000 0.00214 0.00324 1.90637 A34 1.92148 0.00003 0.00000 0.00901 0.00988 1.93136 A35 1.87465 0.00013 0.00000 -0.00153 -0.00157 1.87309 A36 1.85786 -0.00002 0.00000 0.00202 0.00180 1.85966 A37 0.68939 -0.00058 0.00000 -0.01961 -0.02341 0.66598 A38 2.10436 0.00061 0.00000 0.00300 0.00316 2.10752 A39 2.06434 -0.00033 0.00000 0.00306 0.00271 2.06705 A40 2.10486 -0.00033 0.00000 -0.00611 -0.00601 2.09884 A41 2.06232 -0.00027 0.00000 -0.00815 -0.00916 2.05316 A42 2.10609 0.00048 0.00000 0.00275 0.00279 2.10887 A43 2.10399 -0.00024 0.00000 -0.00124 -0.00146 2.10253 A44 2.35023 -0.00002 0.00000 0.00329 0.00340 2.35363 A45 1.90461 -0.00032 0.00000 -0.00118 -0.00141 1.90321 A46 2.02833 0.00034 0.00000 -0.00214 -0.00202 2.02631 A47 2.35710 0.00020 0.00000 0.01017 0.00954 2.36664 A48 1.90440 -0.00097 0.00000 0.00137 0.00023 1.90464 A49 2.02166 0.00076 0.00000 -0.01202 -0.01283 2.00884 A50 0.95589 -0.00002 0.00000 -0.05199 -0.05333 0.90256 A51 1.88184 0.00085 0.00000 0.00193 0.00198 1.88382 D1 -0.00748 0.00008 0.00000 0.14325 0.14301 0.13552 D2 1.73296 0.00067 0.00000 0.14874 0.14737 1.88033 D3 -1.86724 -0.00027 0.00000 0.07761 0.07677 -1.79047 D4 -1.76049 -0.00040 0.00000 0.07878 0.08024 -1.68025 D5 -0.02005 0.00019 0.00000 0.08427 0.08460 0.06455 D6 2.66294 -0.00075 0.00000 0.01314 0.01400 2.67695 D7 1.86994 -0.00023 0.00000 0.10035 0.10109 1.97103 D8 -2.67280 0.00036 0.00000 0.10584 0.10545 -2.56736 D9 0.01019 -0.00058 0.00000 0.03471 0.03485 0.04503 D10 -1.10135 -0.00021 0.00000 -0.12378 -0.12341 -1.22475 D11 3.12928 0.00016 0.00000 -0.13370 -0.13360 2.99568 D12 1.00315 0.00041 0.00000 -0.11519 -0.11537 0.88778 D13 1.12215 -0.00018 0.00000 -0.13164 -0.13084 0.99131 D14 -0.93041 0.00019 0.00000 -0.14156 -0.14103 -1.07144 D15 -3.05654 0.00045 0.00000 -0.12305 -0.12280 3.10384 D16 -3.05405 -0.00046 0.00000 -0.11296 -0.11293 3.11621 D17 1.17657 -0.00009 0.00000 -0.12289 -0.12312 1.05345 D18 -0.94956 0.00016 0.00000 -0.10438 -0.10489 -1.05445 D19 3.11170 0.00012 0.00000 -0.01214 -0.01138 3.10033 D20 -0.02222 0.00053 0.00000 -0.00821 -0.00788 -0.03010 D21 -1.19908 -0.00020 0.00000 -0.02894 -0.03138 -1.23046 D22 1.95018 0.00021 0.00000 -0.02501 -0.02788 1.92230 D23 0.42640 0.00021 0.00000 0.02066 0.02137 0.44777 D24 -2.70753 0.00062 0.00000 0.02459 0.02487 -2.68266 D25 1.11253 -0.00011 0.00000 -0.12964 -0.13080 0.98172 D26 -3.11969 -0.00020 0.00000 -0.13155 -0.13186 3.03164 D27 -0.99190 -0.00066 0.00000 -0.14378 -0.14405 -1.13595 D28 -1.11240 0.00002 0.00000 -0.12333 -0.12378 -1.23618 D29 0.93857 -0.00007 0.00000 -0.12524 -0.12483 0.81374 D30 3.06636 -0.00053 0.00000 -0.13747 -0.13702 2.92934 D31 3.05688 0.00014 0.00000 -0.11391 -0.11503 2.94184 D32 -1.17534 0.00005 0.00000 -0.11582 -0.11609 -1.29143 D33 0.95245 -0.00041 0.00000 -0.12805 -0.12828 0.82417 D34 -3.12890 0.00072 0.00000 0.03372 0.03290 -3.09600 D35 0.00494 0.00047 0.00000 -0.05060 -0.05115 -0.04621 D36 1.21395 -0.00009 0.00000 0.01022 0.01279 1.22674 D37 -1.93539 -0.00034 0.00000 -0.07411 -0.07126 -2.00665 D38 -0.41593 -0.00021 0.00000 -0.03104 -0.03084 -0.44676 D39 2.71791 -0.00046 0.00000 -0.11536 -0.11488 2.60303 D40 -1.18747 0.00050 0.00000 -0.04034 -0.03834 -1.22582 D41 -2.95514 0.00027 0.00000 -0.06597 -0.06546 -3.02060 D42 0.59146 -0.00028 0.00000 -0.07968 -0.07964 0.51181 D43 0.97669 0.00024 0.00000 -0.04953 -0.04842 0.92827 D44 -0.79097 0.00001 0.00000 -0.07515 -0.07554 -0.86652 D45 2.75562 -0.00054 0.00000 -0.08886 -0.08972 2.66590 D46 2.99251 0.00038 0.00000 -0.04862 -0.04692 2.94560 D47 1.22485 0.00015 0.00000 -0.07424 -0.07404 1.15081 D48 -1.51174 -0.00040 0.00000 -0.08795 -0.08822 -1.59996 D49 -0.01667 0.00005 0.00000 0.09599 0.09567 0.07900 D50 2.14568 -0.00002 0.00000 0.09981 0.09941 2.24508 D51 -2.10573 -0.00013 0.00000 0.10331 0.10315 -2.00259 D52 -2.18157 0.00018 0.00000 0.10231 0.10233 -2.07924 D53 -0.01923 0.00011 0.00000 0.10613 0.10607 0.08684 D54 2.01255 0.00000 0.00000 0.10963 0.10980 2.12236 D55 2.07001 0.00034 0.00000 0.11341 0.11266 2.18267 D56 -2.05083 0.00027 0.00000 0.11722 0.11640 -1.93444 D57 -0.01906 0.00016 0.00000 0.12073 0.12014 0.10108 D58 -0.26337 -0.00001 0.00000 0.05090 0.04889 -0.21449 D59 -2.41601 0.00011 0.00000 0.03541 0.03505 -2.38096 D60 1.79524 0.00027 0.00000 0.05033 0.04943 1.84467 D61 1.14423 0.00011 0.00000 0.01394 0.01172 1.15595 D62 -1.84096 0.00032 0.00000 0.06192 0.06050 -1.78046 D63 -0.60833 0.00044 0.00000 0.01517 0.01482 -0.59351 D64 2.68967 0.00066 0.00000 0.06314 0.06360 2.75326 D65 2.95344 -0.00018 0.00000 0.00155 0.00067 2.95412 D66 -0.03175 0.00003 0.00000 0.04953 0.04946 0.01771 D67 1.20149 -0.00002 0.00000 -0.05171 -0.05369 1.14779 D68 -0.96046 0.00015 0.00000 -0.05046 -0.05167 -1.01213 D69 -2.97649 0.00008 0.00000 -0.05671 -0.05813 -3.03462 D70 2.99098 -0.00047 0.00000 -0.07662 -0.07733 2.91365 D71 0.82903 -0.00031 0.00000 -0.07537 -0.07531 0.75372 D72 -1.18700 -0.00037 0.00000 -0.08162 -0.08177 -1.26877 D73 -0.56515 0.00023 0.00000 -0.05286 -0.05325 -0.61840 D74 -2.72710 0.00040 0.00000 -0.05161 -0.05123 -2.77832 D75 1.54006 0.00033 0.00000 -0.05786 -0.05768 1.48237 D76 1.85592 -0.00082 0.00000 -0.02550 -0.02471 1.83121 D77 -1.13784 -0.00041 0.00000 -0.02462 -0.02313 -1.16097 D78 -2.68770 -0.00064 0.00000 -0.01529 -0.01557 -2.70327 D79 0.60173 -0.00023 0.00000 -0.01441 -0.01399 0.58773 D80 0.02505 0.00003 0.00000 0.01466 0.01446 0.03951 D81 -2.96871 0.00043 0.00000 0.01554 0.01604 -2.95267 D82 0.41289 0.00008 0.00000 -0.07776 -0.07821 0.33468 D83 -0.00159 -0.00010 0.00000 0.03717 0.03696 0.03538 D84 2.98380 -0.00025 0.00000 -0.01037 -0.01123 2.97257 D85 -2.99531 0.00022 0.00000 0.03724 0.03773 -2.95757 D86 -0.00992 0.00008 0.00000 -0.01030 -0.01046 -0.02038 D87 0.02525 -0.00022 0.00000 -0.02357 -0.02445 0.00081 D88 -3.11026 0.00011 0.00000 -0.02048 -0.02171 -3.13197 D89 -0.68984 -0.00011 0.00000 0.00294 0.00264 -0.68721 D90 2.45989 0.00016 0.00000 0.09141 0.09028 2.55017 D91 -0.01888 -0.00014 0.00000 0.04525 0.04630 0.02742 D92 3.11663 -0.00034 0.00000 -0.02084 -0.01850 3.09812 Item Value Threshold Converged? Maximum Force 0.005393 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.365449 0.001800 NO RMS Displacement 0.088919 0.001200 NO Predicted change in Energy=-1.081771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382420 0.685960 -1.037050 2 6 0 0.437501 -0.713270 -0.968324 3 6 0 -2.316872 -0.684159 -0.734093 4 6 0 -1.308706 -1.347904 0.149372 5 6 0 -1.231222 1.351354 0.229898 6 6 0 -2.312800 0.830045 -0.642794 7 1 0 -2.157229 -0.996544 -1.800576 8 1 0 -3.340785 -1.064268 -0.442197 9 1 0 -2.242717 1.276282 -1.669048 10 1 0 -3.291221 1.177867 -0.207987 11 1 0 -1.020591 2.431853 0.175314 12 1 0 -1.200970 -2.437275 0.022588 13 6 0 -0.854988 0.640885 1.372430 14 1 0 -0.387861 1.154496 2.225790 15 6 0 -0.916031 -0.749640 1.338429 16 1 0 -0.481816 -1.346882 2.153268 17 1 0 -0.024953 1.249777 -1.879771 18 1 0 0.138907 -1.405531 -1.757196 19 6 0 1.515928 1.210216 -0.237810 20 6 0 1.573347 -1.049375 -0.070520 21 8 0 1.952267 2.317930 0.007148 22 8 0 2.104059 -2.076867 0.315395 23 8 0 2.209770 0.136115 0.329610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401999 0.000000 3 C 3.042234 2.764468 0.000000 4 C 2.898983 2.168235 1.495816 0.000000 5 C 2.156790 2.912566 2.500246 2.701570 0.000000 6 C 2.727711 3.170480 1.516960 2.525707 1.484306 7 H 3.140638 2.739619 1.122701 2.155398 3.239281 8 H 4.156849 3.830855 1.130523 2.135356 3.276766 9 H 2.763918 3.410703 2.173240 3.326466 2.152847 10 H 3.798020 4.249456 2.166399 3.230725 2.113158 11 H 2.546843 3.650443 3.495268 3.790811 1.102190 12 H 3.658490 2.576565 2.211610 1.102002 3.794417 13 C 2.709022 2.997231 2.886224 2.378448 1.397032 14 H 3.385112 3.791060 3.982794 3.379567 2.175683 15 C 3.064282 2.674786 2.502397 1.387794 2.396323 16 H 3.880396 3.315259 3.484751 2.167798 3.397270 17 H 1.092713 2.213177 3.210231 3.537427 2.432305 18 H 2.225364 1.091194 2.756441 2.394557 3.664179 19 C 1.482724 2.323027 4.304105 3.830463 2.790252 20 C 2.316004 1.486326 3.963272 2.905806 3.703965 21 O 2.493611 3.526221 5.271388 4.908413 3.334440 22 O 3.525104 2.506939 4.752441 3.493697 4.783733 23 O 2.347189 2.355212 4.721738 3.822888 3.650641 6 7 8 9 10 6 C 0.000000 7 H 2.168200 0.000000 8 H 2.164582 1.802937 0.000000 9 H 1.121265 2.278234 2.861659 0.000000 10 H 1.125764 2.924096 2.254879 1.801040 0.000000 11 H 2.214699 4.117037 4.241165 2.496118 2.622053 12 H 3.514865 2.512780 2.584565 4.211576 4.182291 13 C 2.494419 3.800655 3.518466 3.402956 2.953185 14 H 3.469789 4.895841 4.556405 4.315679 3.788577 15 C 2.893374 3.384507 3.024740 3.861266 3.427566 16 H 3.988669 4.308437 3.871694 4.959018 4.454508 17 H 2.634488 3.098198 4.291405 2.227910 3.669951 18 H 3.500079 2.332679 3.735496 3.587760 4.565059 19 C 3.868811 4.561153 5.366816 4.022464 4.807351 20 C 4.354521 4.112552 4.928190 4.746190 5.351965 21 O 4.563663 5.580463 6.297426 4.636006 5.370307 22 O 5.373723 4.878832 5.589779 5.837472 6.322679 23 O 4.677686 4.989117 5.731079 5.011911 5.624515 11 12 13 14 15 11 H 0.000000 12 H 4.874861 0.000000 13 C 2.160573 3.378882 0.000000 14 H 2.497287 4.291394 1.100103 0.000000 15 C 3.389051 2.158874 1.392280 2.166127 0.000000 16 H 4.299002 2.499187 2.167991 2.504192 1.099638 17 H 2.571376 4.312347 3.411235 4.122671 3.892108 18 H 4.450230 2.455076 3.869135 4.763969 3.335563 19 C 2.845523 4.555604 2.922029 3.113976 3.498570 20 C 4.348321 3.103510 3.291792 3.738506 2.876106 21 O 2.979789 5.705709 3.543608 3.428141 4.405614 22 O 5.487405 3.337491 4.154450 4.505661 3.453850 23 O 3.966038 4.283660 3.276432 3.373468 3.401899 16 17 18 19 20 16 H 0.000000 17 H 4.818378 0.000000 18 H 3.959857 2.663181 0.000000 19 C 4.030755 2.252092 3.323681 0.000000 20 C 3.042604 3.333775 2.242620 2.266502 0.000000 21 O 4.895042 2.934419 4.501705 1.215495 3.389448 22 O 3.255366 4.518628 2.933965 3.384796 1.219149 23 O 3.573464 3.334006 3.319625 1.398955 1.403753 21 22 23 21 O 0.000000 22 O 4.408208 0.000000 23 O 2.220497 2.215550 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268783 -0.706436 -0.992200 2 6 0 -0.294147 0.694965 -1.024337 3 6 0 2.438031 0.628116 -0.608383 4 6 0 1.391742 1.372442 0.158900 5 6 0 1.243704 -1.312309 0.420969 6 6 0 2.391332 -0.875467 -0.412869 7 1 0 2.354700 0.867400 -1.702118 8 1 0 3.450063 1.007623 -0.276951 9 1 0 2.376343 -1.391681 -1.408125 10 1 0 3.331137 -1.210922 0.108265 11 1 0 1.010818 -2.389593 0.427663 12 1 0 1.318849 2.452036 -0.049844 13 6 0 0.812393 -0.515543 1.484375 14 1 0 0.279198 -0.958205 2.338763 15 6 0 0.909253 0.867621 1.358204 16 1 0 0.438347 1.529440 2.099451 17 1 0 0.177943 -1.336361 -1.765279 18 1 0 0.071120 1.323684 -1.837969 19 6 0 -1.463583 -1.150385 -0.234683 20 6 0 -1.476695 1.116070 -0.228462 21 8 0 -1.941505 -2.229176 0.057258 22 8 0 -2.005930 2.178555 0.049678 23 8 0 -2.166064 -0.025363 0.210198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2734597 0.8492756 0.6472234 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7479544142 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498678835885E-01 A.U. after 15 cycles Convg = 0.5929D-08 -V/T = 0.9989 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 -0.004881423 0.006178679 -0.005792620 2 6 -0.004869400 -0.008020216 0.000068917 3 6 -0.000311261 -0.006410120 0.000040008 4 6 -0.005159607 -0.003646226 -0.006794323 5 6 0.006205484 0.002141910 0.004921897 6 6 -0.001288632 0.000990632 0.000128054 7 1 0.000674371 -0.001027475 0.000273705 8 1 0.003183858 -0.000031228 -0.000020718 9 1 0.000198046 0.000677440 -0.000477547 10 1 -0.000780779 0.000415256 -0.000150210 11 1 -0.000700834 0.000623262 -0.000709103 12 1 0.000176165 -0.000261147 -0.000776770 13 6 -0.003125766 0.007655395 0.000701930 14 1 0.000495631 0.000635131 -0.000090315 15 6 0.003790073 -0.000425479 0.001957419 16 1 -0.000638856 -0.000575265 0.001218510 17 1 -0.000476776 0.002209692 0.000667558 18 1 -0.001658071 -0.001652756 -0.000403394 19 6 -0.004375094 0.000367058 -0.001869770 20 6 0.005795699 -0.006046481 -0.004363841 21 8 0.004098993 0.013291866 0.002167805 22 8 -0.001584997 -0.005880327 0.002293029 23 8 0.005233176 -0.001209602 0.007009777 ------------------------------------------------------------------- Cartesian Forces: Max 0.013291866 RMS 0.003667296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014021586 RMS 0.002351339 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.03999 0.00043 0.00671 0.01426 0.01611 Eigenvalues --- 0.01670 0.01717 0.01876 0.02299 0.02697 Eigenvalues --- 0.02916 0.03260 0.03395 0.03526 0.03978 Eigenvalues --- 0.04225 0.04556 0.04753 0.05191 0.05260 Eigenvalues --- 0.05834 0.06488 0.07160 0.07240 0.07417 Eigenvalues --- 0.07583 0.08314 0.08565 0.09599 0.10175 Eigenvalues --- 0.10835 0.12638 0.13676 0.14317 0.15535 Eigenvalues --- 0.15837 0.16135 0.19377 0.22118 0.24766 Eigenvalues --- 0.25499 0.26614 0.27837 0.29761 0.30129 Eigenvalues --- 0.31448 0.31468 0.31642 0.31646 0.31695 Eigenvalues --- 0.31758 0.31762 0.34365 0.34401 0.35216 Eigenvalues --- 0.40293 0.44427 0.47016 0.47513 0.58478 Eigenvalues --- 0.68308 0.90426 0.970971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D39 1 0.51938 0.49518 0.18200 -0.16577 0.16517 D24 D8 D63 D73 D79 1 -0.15259 -0.14975 0.13148 0.12864 -0.12575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09604 -0.11509 -0.00130 -0.03999 2 R2 -0.41264 0.49518 -0.00022 0.00043 3 R3 0.01582 -0.01138 -0.00197 0.00671 4 R4 0.01548 -0.00112 0.00061 0.01426 5 R5 -0.38281 0.51938 0.00037 0.01611 6 R6 0.01664 -0.01334 -0.00022 0.01670 7 R7 0.02003 -0.00598 0.00010 0.01717 8 R8 0.02812 -0.00272 0.00142 0.01876 9 R9 0.00178 -0.00016 -0.00198 0.02299 10 R10 -0.00201 0.00146 0.00040 0.02697 11 R11 0.00646 0.00391 0.00159 0.02916 12 R12 0.00893 -0.00184 0.00079 0.03260 13 R13 0.06747 -0.07894 -0.00091 0.03395 14 R14 0.02525 -0.00732 0.00044 0.03526 15 R15 0.00883 -0.00216 0.00019 0.03978 16 R16 0.05456 -0.07742 0.00015 0.04225 17 R17 -0.00126 0.00136 0.00053 0.04556 18 R18 -0.00363 0.00010 0.00085 0.04753 19 R19 -0.02073 0.07838 -0.00087 0.05191 20 R20 -0.00360 0.00376 -0.00296 0.05260 21 R21 -0.03192 0.07504 -0.00052 0.05834 22 R22 -0.00336 0.00343 -0.00123 0.06488 23 R23 0.00241 -0.01314 -0.00012 0.07160 24 R24 -0.00689 -0.01592 0.00140 0.07240 25 R25 0.00773 -0.00269 0.00108 0.07417 26 R26 -0.00727 -0.01436 -0.00125 0.07583 27 A1 0.04369 -0.03036 -0.00064 0.08314 28 A2 -0.07077 0.05361 0.00124 0.08565 29 A3 -0.02009 0.02240 0.00077 0.09599 30 A4 0.06368 -0.04485 0.00005 0.10175 31 A5 0.06953 -0.06246 -0.00165 0.10835 32 A6 0.00062 -0.00669 0.00284 0.12638 33 A7 -0.01444 0.00245 -0.00082 0.13676 34 A8 -0.07265 0.04162 0.00104 0.14317 35 A9 -0.01751 0.01193 0.00004 0.15535 36 A10 0.10801 -0.05822 0.00004 0.15837 37 A11 0.06519 -0.07792 0.00042 0.16135 38 A12 0.00384 0.01753 -0.00392 0.19377 39 A13 -0.02258 0.01445 0.00408 0.22118 40 A14 -0.02769 0.00954 -0.00295 0.24766 41 A15 0.00209 -0.01078 0.00335 0.25499 42 A16 0.00715 -0.00029 -0.00071 0.26614 43 A17 -0.00314 -0.00550 0.00025 0.27837 44 A18 0.04964 -0.00943 -0.00685 0.29761 45 A19 0.05868 -0.07377 0.00252 0.30129 46 A20 0.04682 -0.03753 0.00058 0.31448 47 A21 0.06743 -0.04122 0.00118 0.31468 48 A22 -0.00731 0.00622 0.00032 0.31642 49 A23 -0.04348 0.03548 0.00043 0.31646 50 A24 -0.01748 0.01822 0.00058 0.31695 51 A25 0.04911 -0.05499 0.00050 0.31758 52 A26 0.06927 -0.05639 0.00011 0.31762 53 A27 0.05119 -0.03681 0.00054 0.34365 54 A28 -0.01106 0.00511 0.00034 0.34401 55 A29 -0.04087 0.03657 0.00457 0.35216 56 A30 -0.01418 0.01599 0.00035 0.40293 57 A31 -0.00364 0.01710 0.00386 0.44427 58 A32 -0.00130 0.00309 0.00943 0.47016 59 A33 0.00271 -0.01207 -0.00720 0.47513 60 A34 -0.01099 0.00584 0.01454 0.58478 61 A35 0.00691 -0.01031 0.00990 0.68308 62 A36 0.00739 -0.00564 0.00457 0.90426 63 A37 0.03527 -0.03973 0.01642 0.97097 64 A38 -0.00397 0.01087 0.000001000.00000 65 A39 -0.02197 0.01892 0.000001000.00000 66 A40 0.03146 -0.03467 0.000001000.00000 67 A41 -0.00915 0.01346 0.000001000.00000 68 A42 -0.00787 0.01308 0.000001000.00000 69 A43 0.02769 -0.03505 0.000001000.00000 70 A44 -0.01125 0.00412 0.000001000.00000 71 A45 0.01538 -0.02038 0.000001000.00000 72 A46 -0.00411 0.01663 0.000001000.00000 73 A47 0.00068 -0.00476 0.000001000.00000 74 A48 0.01211 -0.01192 0.000001000.00000 75 A49 -0.01169 0.02061 0.000001000.00000 76 A50 -0.02536 0.04947 0.000001000.00000 77 A51 0.01047 -0.00095 0.000001000.00000 78 D1 -0.03661 -0.01995 0.000001000.00000 79 D2 0.06203 -0.07626 0.000001000.00000 80 D3 -0.09645 0.06177 0.000001000.00000 81 D4 -0.11912 0.03593 0.000001000.00000 82 D5 -0.02049 -0.02038 0.000001000.00000 83 D6 -0.17897 0.11765 0.000001000.00000 84 D7 0.05128 -0.09344 0.000001000.00000 85 D8 0.14992 -0.14975 0.000001000.00000 86 D9 -0.00856 -0.01171 0.000001000.00000 87 D10 0.05273 -0.00768 0.000001000.00000 88 D11 0.04220 0.00785 0.000001000.00000 89 D12 0.02993 0.01215 0.000001000.00000 90 D13 0.01408 0.02373 0.000001000.00000 91 D14 0.00356 0.03926 0.000001000.00000 92 D15 -0.00872 0.04356 0.000001000.00000 93 D16 0.03395 0.00191 0.000001000.00000 94 D17 0.02343 0.01744 0.000001000.00000 95 D18 0.01115 0.02175 0.000001000.00000 96 D19 0.00996 0.03530 0.000001000.00000 97 D20 0.00790 -0.00761 0.000001000.00000 98 D21 0.07903 -0.01587 0.000001000.00000 99 D22 0.07697 -0.05878 0.000001000.00000 100 D23 0.19835 -0.10968 0.000001000.00000 101 D24 0.19629 -0.15259 0.000001000.00000 102 D25 0.03603 0.01744 0.000001000.00000 103 D26 0.05141 -0.00065 0.000001000.00000 104 D27 0.05822 0.00121 0.000001000.00000 105 D28 0.07800 -0.00682 0.000001000.00000 106 D29 0.09339 -0.02491 0.000001000.00000 107 D30 0.10020 -0.02305 0.000001000.00000 108 D31 0.03851 -0.00128 0.000001000.00000 109 D32 0.05390 -0.01937 0.000001000.00000 110 D33 0.06071 -0.01751 0.000001000.00000 111 D34 -0.01023 -0.03157 0.000001000.00000 112 D35 0.00575 0.02784 0.000001000.00000 113 D36 -0.01493 -0.00600 0.000001000.00000 114 D37 0.00105 0.05341 0.000001000.00000 115 D38 -0.18504 0.10575 0.000001000.00000 116 D39 -0.16906 0.16517 0.000001000.00000 117 D40 0.04024 -0.03064 0.000001000.00000 118 D41 -0.04188 0.04906 0.000001000.00000 119 D42 0.14648 -0.11694 0.000001000.00000 120 D43 0.01182 -0.01315 0.000001000.00000 121 D44 -0.07029 0.06656 0.000001000.00000 122 D45 0.11807 -0.09945 0.000001000.00000 123 D46 0.05731 -0.02530 0.000001000.00000 124 D47 -0.02481 0.05440 0.000001000.00000 125 D48 0.16355 -0.11160 0.000001000.00000 126 D49 -0.02486 -0.00830 0.000001000.00000 127 D50 -0.04283 0.01405 0.000001000.00000 128 D51 -0.03307 0.00197 0.000001000.00000 129 D52 0.02223 -0.03101 0.000001000.00000 130 D53 0.00427 -0.00865 0.000001000.00000 131 D54 0.01402 -0.02073 0.000001000.00000 132 D55 -0.03928 -0.01650 0.000001000.00000 133 D56 -0.05725 0.00585 0.000001000.00000 134 D57 -0.04749 -0.00623 0.000001000.00000 135 D58 0.02971 -0.03970 0.000001000.00000 136 D59 0.05804 -0.04719 0.000001000.00000 137 D60 0.02444 -0.03894 0.000001000.00000 138 D61 -0.03559 0.02651 0.000001000.00000 139 D62 -0.09694 0.07703 0.000001000.00000 140 D63 -0.13727 0.13148 0.000001000.00000 141 D64 -0.19863 0.18200 0.000001000.00000 142 D65 0.05649 -0.03855 0.000001000.00000 143 D66 -0.00486 0.01197 0.000001000.00000 144 D67 -0.03278 0.05985 0.000001000.00000 145 D68 -0.02006 0.03881 0.000001000.00000 146 D69 -0.02699 0.04833 0.000001000.00000 147 D70 0.07043 -0.03300 0.000001000.00000 148 D71 0.08315 -0.05404 0.000001000.00000 149 D72 0.07622 -0.04452 0.000001000.00000 150 D73 -0.11398 0.12864 0.000001000.00000 151 D74 -0.10126 0.10760 0.000001000.00000 152 D75 -0.10819 0.11712 0.000001000.00000 153 D76 0.09917 -0.08714 0.000001000.00000 154 D77 0.05456 -0.04712 0.000001000.00000 155 D78 0.17863 -0.16577 0.000001000.00000 156 D79 0.13402 -0.12575 0.000001000.00000 157 D80 -0.00922 -0.00294 0.000001000.00000 158 D81 -0.05382 0.03708 0.000001000.00000 159 D82 0.10424 -0.07188 0.000001000.00000 160 D83 -0.00871 -0.00646 0.000001000.00000 161 D84 0.04805 -0.05089 0.000001000.00000 162 D85 -0.04998 0.02936 0.000001000.00000 163 D86 0.00678 -0.01507 0.000001000.00000 164 D87 -0.00391 0.02450 0.000001000.00000 165 D88 -0.00546 -0.00934 0.000001000.00000 166 D89 0.05155 -0.04740 0.000001000.00000 167 D90 0.03394 -0.10809 0.000001000.00000 168 D91 -0.00019 -0.03317 0.000001000.00000 169 D92 0.01258 0.01162 0.000001000.00000 RFO step: Lambda0=4.194185183D-05 Lambda=-2.84772664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02795369 RMS(Int)= 0.00032094 Iteration 2 RMS(Cart)= 0.00035355 RMS(Int)= 0.00014649 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64939 0.01202 0.00000 0.01995 0.01991 2.66930 R2 4.07574 -0.00056 0.00000 0.01196 0.01206 4.08781 R3 2.06493 0.00080 0.00000 0.00173 0.00173 2.06666 R4 2.80194 0.00614 0.00000 0.01181 0.01181 2.81375 R5 4.09737 -0.00116 0.00000 -0.01373 -0.01367 4.08370 R6 2.06206 0.00179 0.00000 0.00441 0.00441 2.06647 R7 2.80875 0.00586 0.00000 0.00915 0.00950 2.81825 R8 2.82668 -0.00381 0.00000 -0.01574 -0.01553 2.81116 R9 2.86664 0.00600 0.00000 0.01418 0.01423 2.88087 R10 2.12160 0.00012 0.00000 -0.00011 -0.00011 2.12149 R11 2.13638 -0.00262 0.00000 -0.00859 -0.00831 2.12807 R12 2.08248 0.00036 0.00000 0.00044 0.00044 2.08292 R13 2.62255 0.00723 0.00000 0.01733 0.01741 2.63996 R14 2.80493 0.00375 0.00000 0.01067 0.01082 2.81575 R15 2.08284 0.00051 0.00000 0.00061 0.00061 2.08345 R16 2.64001 -0.00192 0.00000 -0.01408 -0.01416 2.62585 R17 2.11888 0.00072 0.00000 0.00206 0.00206 2.12094 R18 2.12739 0.00075 0.00000 0.00143 0.00143 2.12881 R19 10.56315 -0.00028 0.00000 -0.08813 -0.08850 10.47465 R20 2.07889 0.00044 0.00000 0.00107 0.00107 2.07997 R21 2.63103 0.00692 0.00000 0.01176 0.01177 2.64280 R22 2.07801 0.00096 0.00000 0.00238 0.00238 2.08040 R23 2.29695 0.01402 0.00000 0.01295 0.01295 2.30990 R24 2.64364 0.01136 0.00000 0.02256 0.02256 2.66620 R25 2.30386 0.00507 0.00000 0.00441 0.00463 2.30849 R26 2.65271 0.00921 0.00000 0.01557 0.01558 2.66828 A1 1.88441 0.00013 0.00000 0.00691 0.00677 1.89119 A2 2.17416 0.00019 0.00000 0.01888 0.01897 2.19312 A3 1.87174 0.00094 0.00000 -0.00125 -0.00140 1.87034 A4 1.58572 0.00016 0.00000 -0.03037 -0.03045 1.55527 A5 1.71756 -0.00163 0.00000 0.00547 0.00581 1.72337 A6 2.11563 -0.00055 0.00000 -0.00735 -0.00753 2.10810 A7 1.86058 -0.00062 0.00000 -0.00114 -0.00145 1.85914 A8 2.19810 0.00049 0.00000 0.00626 0.00615 2.20425 A9 1.86013 0.00059 0.00000 0.00691 0.00692 1.86706 A10 1.53739 -0.00056 0.00000 -0.01314 -0.01301 1.52438 A11 1.81099 0.00039 0.00000 -0.00278 -0.00243 1.80856 A12 2.09710 -0.00067 0.00000 -0.00401 -0.00417 2.09294 A13 1.98840 0.00024 0.00000 -0.00223 -0.00245 1.98595 A14 1.91957 -0.00063 0.00000 -0.00504 -0.00500 1.91457 A15 1.88467 -0.00026 0.00000 -0.00340 -0.00316 1.88151 A16 1.91190 0.00071 0.00000 0.00712 0.00715 1.91905 A17 1.89917 -0.00044 0.00000 0.00023 0.00022 1.89939 A18 1.85511 0.00039 0.00000 0.00363 0.00352 1.85863 A19 1.67948 0.00018 0.00000 -0.01452 -0.01469 1.66478 A20 1.72268 -0.00028 0.00000 -0.00836 -0.00828 1.71440 A21 1.65852 -0.00024 0.00000 0.00602 0.00602 1.66455 A22 2.02260 -0.00024 0.00000 -0.00214 -0.00223 2.02038 A23 2.10071 -0.00093 0.00000 -0.00064 -0.00066 2.10005 A24 2.09100 0.00130 0.00000 0.00921 0.00917 2.10017 A25 1.66237 -0.00214 0.00000 -0.00821 -0.00827 1.65410 A26 1.70154 0.00035 0.00000 0.00913 0.00909 1.71063 A27 1.69313 0.00189 0.00000 0.00516 0.00512 1.69825 A28 2.04254 0.00064 0.00000 -0.00358 -0.00360 2.03894 A29 2.09263 -0.00077 0.00000 -0.00769 -0.00765 2.08497 A30 2.08012 0.00007 0.00000 0.00879 0.00876 2.08888 A31 1.96917 0.00138 0.00000 0.00842 0.00848 1.97764 A32 1.92020 -0.00030 0.00000 0.00056 0.00055 1.92075 A33 1.90637 -0.00021 0.00000 -0.00193 -0.00195 1.90442 A34 1.93136 -0.00055 0.00000 -0.00581 -0.00590 1.92546 A35 1.87309 -0.00045 0.00000 0.00119 0.00123 1.87432 A36 1.85966 0.00006 0.00000 -0.00305 -0.00305 1.85662 A37 0.66598 0.00106 0.00000 0.00726 0.00736 0.67334 A38 2.10752 -0.00036 0.00000 -0.00210 -0.00215 2.10537 A39 2.06705 -0.00046 0.00000 -0.00444 -0.00463 2.06242 A40 2.09884 0.00078 0.00000 0.00340 0.00337 2.10222 A41 2.05316 0.00077 0.00000 0.01171 0.01159 2.06476 A42 2.10887 -0.00024 0.00000 -0.00260 -0.00279 2.10608 A43 2.10253 -0.00036 0.00000 -0.00286 -0.00309 2.09945 A44 2.35363 -0.00035 0.00000 -0.00349 -0.00350 2.35013 A45 1.90321 -0.00217 0.00000 -0.00419 -0.00416 1.89904 A46 2.02631 0.00252 0.00000 0.00765 0.00764 2.03395 A47 2.36664 -0.00151 0.00000 -0.00744 -0.00776 2.35888 A48 1.90464 -0.00120 0.00000 -0.00568 -0.00609 1.89855 A49 2.00884 0.00285 0.00000 0.01690 0.01646 2.02530 A50 0.90256 0.00098 0.00000 0.02255 0.02248 0.92504 A51 1.88382 0.00188 0.00000 0.00563 0.00568 1.88950 D1 0.13552 0.00128 0.00000 -0.03158 -0.03172 0.10381 D2 1.88033 0.00027 0.00000 -0.04697 -0.04727 1.83306 D3 -1.79047 0.00085 0.00000 -0.03093 -0.03132 -1.82179 D4 -1.68025 0.00087 0.00000 -0.00665 -0.00643 -1.68668 D5 0.06455 -0.00014 0.00000 -0.02204 -0.02199 0.04257 D6 2.67695 0.00044 0.00000 -0.00599 -0.00603 2.67091 D7 1.97103 -0.00011 0.00000 -0.02310 -0.02296 1.94807 D8 -2.56736 -0.00112 0.00000 -0.03849 -0.03851 -2.60587 D9 0.04503 -0.00054 0.00000 -0.02245 -0.02256 0.02247 D10 -1.22475 0.00107 0.00000 0.03676 0.03665 -1.18811 D11 2.99568 0.00078 0.00000 0.04047 0.04043 3.03611 D12 0.88778 0.00020 0.00000 0.02820 0.02808 0.91586 D13 0.99131 0.00137 0.00000 0.04637 0.04631 1.03762 D14 -1.07144 0.00109 0.00000 0.05007 0.05009 -1.02135 D15 3.10384 0.00051 0.00000 0.03780 0.03774 3.14158 D16 3.11621 0.00067 0.00000 0.03393 0.03382 -3.13316 D17 1.05345 0.00038 0.00000 0.03764 0.03760 1.09106 D18 -1.05445 -0.00020 0.00000 0.02537 0.02525 -1.02920 D19 3.10033 0.00052 0.00000 0.00568 0.00565 3.10598 D20 -0.03010 0.00022 0.00000 0.00826 0.00825 -0.02184 D21 -1.23046 0.00029 0.00000 0.01498 0.01490 -1.21555 D22 1.92230 -0.00001 0.00000 0.01756 0.01751 1.93980 D23 0.44777 -0.00066 0.00000 -0.01927 -0.01913 0.42863 D24 -2.68266 -0.00096 0.00000 -0.01669 -0.01653 -2.69919 D25 0.98172 0.00026 0.00000 0.03845 0.03830 1.02002 D26 3.03164 -0.00001 0.00000 0.03121 0.03120 3.06284 D27 -1.13595 0.00122 0.00000 0.04047 0.04039 -1.09556 D28 -1.23618 0.00004 0.00000 0.03660 0.03650 -1.19967 D29 0.81374 -0.00022 0.00000 0.02937 0.02940 0.84314 D30 2.92934 0.00101 0.00000 0.03862 0.03860 2.96793 D31 2.94184 0.00084 0.00000 0.04452 0.04441 2.98626 D32 -1.29143 0.00058 0.00000 0.03729 0.03731 -1.25411 D33 0.82417 0.00181 0.00000 0.04655 0.04651 0.87068 D34 -3.09600 -0.00139 0.00000 -0.02701 -0.02670 -3.12270 D35 -0.04621 0.00086 0.00000 0.03018 0.03018 -0.01603 D36 1.22674 -0.00110 0.00000 -0.02725 -0.02673 1.20001 D37 -2.00665 0.00116 0.00000 0.02994 0.03014 -1.97651 D38 -0.44676 -0.00046 0.00000 -0.00861 -0.00850 -0.45526 D39 2.60303 0.00179 0.00000 0.04858 0.04838 2.65141 D40 -1.22582 -0.00060 0.00000 -0.02137 -0.02120 -1.24701 D41 -3.02060 -0.00033 0.00000 -0.00383 -0.00376 -3.02437 D42 0.51181 -0.00097 0.00000 -0.02331 -0.02321 0.48860 D43 0.92827 0.00002 0.00000 -0.01752 -0.01744 0.91083 D44 -0.86652 0.00029 0.00000 0.00002 -0.00001 -0.86653 D45 2.66590 -0.00035 0.00000 -0.01946 -0.01946 2.64644 D46 2.94560 -0.00001 0.00000 -0.01779 -0.01766 2.92794 D47 1.15081 0.00027 0.00000 -0.00025 -0.00023 1.15058 D48 -1.59996 -0.00037 0.00000 -0.01973 -0.01968 -1.61964 D49 0.07900 -0.00007 0.00000 0.00961 0.00963 0.08864 D50 2.24508 -0.00002 0.00000 0.00856 0.00850 2.25358 D51 -2.00259 -0.00024 0.00000 0.00407 0.00400 -1.99859 D52 -2.07924 0.00003 0.00000 0.01235 0.01247 -2.06677 D53 0.08684 0.00008 0.00000 0.01129 0.01134 0.09818 D54 2.12236 -0.00014 0.00000 0.00680 0.00684 2.12919 D55 2.18267 -0.00057 0.00000 0.00397 0.00416 2.18683 D56 -1.93444 -0.00052 0.00000 0.00291 0.00303 -1.93141 D57 0.10108 -0.00074 0.00000 -0.00158 -0.00148 0.09960 D58 -0.21449 -0.00076 0.00000 -0.04238 -0.04236 -0.25685 D59 -2.38096 -0.00061 0.00000 -0.03763 -0.03751 -2.41847 D60 1.84467 -0.00142 0.00000 -0.04806 -0.04795 1.79673 D61 1.15595 0.00046 0.00000 0.01500 0.01487 1.17082 D62 -1.78046 -0.00043 0.00000 -0.01872 -0.01889 -1.79935 D63 -0.59351 0.00058 0.00000 0.02851 0.02859 -0.56493 D64 2.75326 -0.00031 0.00000 -0.00521 -0.00517 2.74809 D65 2.95412 0.00028 0.00000 0.01090 0.01090 2.96502 D66 0.01771 -0.00061 0.00000 -0.02282 -0.02286 -0.00515 D67 1.14779 0.00032 0.00000 -0.01211 -0.01214 1.13565 D68 -1.01213 0.00012 0.00000 -0.01462 -0.01459 -1.02672 D69 -3.03462 0.00060 0.00000 -0.00858 -0.00855 -3.04317 D70 2.91365 -0.00031 0.00000 -0.00683 -0.00692 2.90673 D71 0.75372 -0.00052 0.00000 -0.00934 -0.00937 0.74436 D72 -1.26877 -0.00004 0.00000 -0.00330 -0.00332 -1.27209 D73 -0.61840 -0.00044 0.00000 -0.01160 -0.01163 -0.63003 D74 -2.77832 -0.00065 0.00000 -0.01411 -0.01408 -2.79240 D75 1.48237 -0.00017 0.00000 -0.00808 -0.00804 1.47434 D76 1.83121 0.00086 0.00000 0.00134 0.00137 1.83258 D77 -1.16097 0.00117 0.00000 0.02493 0.02493 -1.13605 D78 -2.70327 -0.00068 0.00000 -0.00694 -0.00700 -2.71027 D79 0.58773 -0.00038 0.00000 0.01665 0.01655 0.60429 D80 0.03951 -0.00070 0.00000 -0.01467 -0.01473 0.02478 D81 -2.95267 -0.00039 0.00000 0.00892 0.00883 -2.94384 D82 0.33468 0.00074 0.00000 -0.01669 -0.01685 0.31783 D83 0.03538 -0.00072 0.00000 -0.02922 -0.02934 0.00603 D84 2.97257 0.00017 0.00000 0.00440 0.00431 2.97688 D85 -2.95757 -0.00032 0.00000 -0.00527 -0.00534 -2.96292 D86 -0.02038 0.00058 0.00000 0.02835 0.02831 0.00793 D87 0.00081 0.00034 0.00000 0.01091 0.01091 0.01172 D88 -3.13197 0.00011 0.00000 0.01301 0.01304 -3.11893 D89 -0.68721 0.00164 0.00000 0.03390 0.03366 -0.65355 D90 2.55017 -0.00054 0.00000 -0.02484 -0.02532 2.52485 D91 0.02742 -0.00069 0.00000 -0.02514 -0.02512 0.00230 D92 3.09812 0.00084 0.00000 0.01788 0.01836 3.11648 Item Value Threshold Converged? Maximum Force 0.014022 0.000450 NO RMS Force 0.002351 0.000300 NO Maximum Displacement 0.111593 0.001800 NO RMS Displacement 0.027958 0.001200 NO Predicted change in Energy=-1.505878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383130 0.696940 -1.029745 2 6 0 0.426762 -0.714148 -0.983088 3 6 0 -2.298012 -0.701203 -0.734659 4 6 0 -1.296828 -1.344858 0.157691 5 6 0 -1.240581 1.370381 0.230954 6 6 0 -2.313580 0.820542 -0.644571 7 1 0 -2.119372 -1.020345 -1.796058 8 1 0 -3.314873 -1.092523 -0.450009 9 1 0 -2.245690 1.267543 -1.671830 10 1 0 -3.300946 1.154718 -0.217391 11 1 0 -1.049091 2.453972 0.162423 12 1 0 -1.176680 -2.433749 0.036017 13 6 0 -0.872569 0.677755 1.377973 14 1 0 -0.412905 1.204672 2.227998 15 6 0 -0.904343 -0.719977 1.343908 16 1 0 -0.475806 -1.305464 2.171881 17 1 0 -0.026776 1.295363 -1.848214 18 1 0 0.093745 -1.398369 -1.768419 19 6 0 1.524592 1.198959 -0.216061 20 6 0 1.579279 -1.085567 -0.112516 21 8 0 1.967376 2.306419 0.051541 22 8 0 2.083035 -2.135556 0.256342 23 8 0 2.215569 0.095562 0.327709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412534 0.000000 3 C 3.038158 2.736107 0.000000 4 C 2.898484 2.161003 1.487599 0.000000 5 C 2.163175 2.932438 2.518339 2.716810 0.000000 6 C 2.726881 3.159009 1.524488 2.523166 1.490031 7 H 3.130307 2.690255 1.122645 2.144533 3.255245 8 H 4.148915 3.798311 1.126127 2.122611 3.291244 9 H 2.765603 3.397568 2.181052 3.327481 2.154393 10 H 3.800249 4.239664 2.172068 3.225687 2.119582 11 H 2.561187 3.677951 3.509941 3.806902 1.102513 12 H 3.656511 2.562543 2.202963 1.102236 3.809657 13 C 2.715558 3.033194 2.897693 2.400010 1.389538 14 H 3.391807 3.833795 3.995413 3.401117 2.168107 15 C 3.049504 2.680818 2.502621 1.397009 2.391928 16 H 3.872700 3.334384 3.483323 2.175452 3.392966 17 H 1.093628 2.234340 3.222545 3.550698 2.408712 18 H 2.240470 1.093528 2.697258 2.376227 3.666592 19 C 1.488973 2.335282 4.300217 3.817212 2.806313 20 C 2.334398 1.491356 3.945654 2.900385 3.755165 21 O 2.503884 3.545106 5.278015 4.898788 3.346543 22 O 3.544959 2.509946 4.715191 3.472522 4.831010 23 O 2.358426 2.360859 4.704878 3.800085 3.685037 6 7 8 9 10 6 C 0.000000 7 H 2.180023 0.000000 8 H 2.168008 1.801743 0.000000 9 H 1.122355 2.294738 2.864596 0.000000 10 H 1.126520 2.935847 2.259290 1.800468 0.000000 11 H 2.217716 4.129409 4.252818 2.490772 2.627389 12 H 3.513709 2.498575 2.570404 4.214154 4.177776 13 C 2.487485 3.809531 3.527073 3.396264 2.944434 14 H 3.465800 4.904666 4.568396 4.309491 3.784601 15 C 2.883262 3.380223 3.027802 3.852808 3.419918 16 H 3.978657 4.304316 3.870394 4.952471 4.443257 17 H 2.627486 3.121567 4.297505 2.226087 3.660539 18 H 3.461475 2.245340 3.667481 3.548151 4.521931 19 C 3.880513 4.549744 5.359668 4.042152 4.825741 20 C 4.366999 4.064306 4.905779 4.753838 5.370890 21 O 4.584647 5.584128 6.301310 4.668961 5.399440 22 O 5.374047 4.807938 5.542947 5.834106 6.327525 23 O 4.688722 4.954528 5.709831 5.027378 5.643658 11 12 13 14 15 11 H 0.000000 12 H 4.891020 0.000000 13 C 2.159553 3.402174 0.000000 14 H 2.496414 4.315813 1.100670 0.000000 15 C 3.389810 2.172962 1.398508 2.174258 0.000000 16 H 4.301155 2.515188 2.172756 2.511550 1.100898 17 H 2.535776 4.333461 3.391915 4.095463 3.875740 18 H 4.458111 2.437617 3.891508 4.796234 3.338110 19 C 2.888278 4.533981 2.925573 3.118870 3.466345 20 C 4.417268 3.071639 3.367851 3.833014 2.902276 21 O 3.022108 5.688104 3.532316 3.408306 4.367614 22 O 5.557229 3.280732 4.231828 4.612403 3.480099 23 O 4.030809 4.241445 3.313397 3.427841 3.381067 16 17 18 19 20 16 H 0.000000 17 H 4.809063 0.000000 18 H 3.982334 2.697607 0.000000 19 C 3.996998 2.253876 3.347126 0.000000 20 C 3.080617 3.355724 2.246479 2.287526 0.000000 21 O 4.848781 2.933930 4.533013 1.222348 3.418056 22 O 3.302425 4.544410 2.932640 3.413798 1.221598 23 O 3.550682 3.346980 3.335824 1.410894 1.411995 21 22 23 21 O 0.000000 22 O 4.448197 0.000000 23 O 2.241820 2.236190 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260930 -0.696174 -1.003874 2 6 0 -0.297827 0.715853 -1.012310 3 6 0 2.406471 0.700078 -0.596619 4 6 0 1.356882 1.381109 0.208061 5 6 0 1.277959 -1.329213 0.378301 6 6 0 2.406238 -0.817287 -0.449414 7 1 0 2.295317 0.980090 -1.678085 8 1 0 3.406606 1.097239 -0.264723 9 1 0 2.398371 -1.302091 -1.461631 10 1 0 3.363318 -1.139644 0.049717 11 1 0 1.083727 -2.413745 0.338336 12 1 0 1.251750 2.465211 0.038965 13 6 0 0.845074 -0.592539 1.474083 14 1 0 0.330680 -1.085243 2.313200 15 6 0 0.888292 0.802785 1.390261 16 1 0 0.413813 1.420732 2.168071 17 1 0 0.194285 -1.326609 -1.772869 18 1 0 0.087259 1.368733 -1.800511 19 6 0 -1.453434 -1.162322 -0.243820 20 6 0 -1.498962 1.124700 -0.228563 21 8 0 -1.919226 -2.257015 0.036927 22 8 0 -2.017274 2.189982 0.069481 23 8 0 -2.168961 -0.036293 0.215202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572850 0.8497655 0.6446715 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8946032401 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.510311798172E-01 A.U. after 15 cycles Convg = 0.4115D-08 -V/T = 0.9989 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 0.001455574 -0.003111298 -0.000242697 2 6 -0.000690278 0.002851269 0.000443071 3 6 -0.001632312 0.001956129 -0.001182259 4 6 0.003670830 0.002009604 0.005402764 5 6 -0.001041748 0.002086525 -0.003026646 6 6 -0.000045437 -0.000601364 -0.000668823 7 1 -0.000306070 0.000172230 -0.000316741 8 1 0.000200567 -0.000202466 0.000062729 9 1 0.000170553 -0.000316013 0.000105157 10 1 0.000158332 -0.000110447 -0.000059602 11 1 -0.000477375 0.000080724 -0.000782623 12 1 0.000462200 -0.000042611 0.000910060 13 6 0.001737493 -0.004067027 0.002924030 14 1 0.000065858 -0.000445541 0.000287096 15 6 -0.001382791 -0.001207844 -0.002601307 16 1 -0.000416058 0.000053430 -0.000246863 17 1 0.000482478 -0.000067486 0.000553370 18 1 0.000011711 0.000545621 -0.000228574 19 6 0.000484318 -0.000671050 0.000425394 20 6 0.001718595 0.002401920 -0.000609043 21 8 -0.001178823 -0.004470986 -0.000328435 22 8 -0.002234677 0.002939686 -0.000699745 23 8 -0.001212940 0.000216995 -0.000120314 ------------------------------------------------------------------- Cartesian Forces: Max 0.005402764 RMS 0.001614297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004549677 RMS 0.000964973 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.04086 -0.00843 0.00359 0.01417 0.01629 Eigenvalues --- 0.01681 0.01713 0.01887 0.02292 0.02706 Eigenvalues --- 0.02872 0.03249 0.03423 0.03513 0.03961 Eigenvalues --- 0.04210 0.04548 0.04763 0.05171 0.05248 Eigenvalues --- 0.05804 0.06471 0.07186 0.07269 0.07403 Eigenvalues --- 0.07598 0.08396 0.08631 0.09563 0.10280 Eigenvalues --- 0.10767 0.12647 0.13649 0.14459 0.15599 Eigenvalues --- 0.15853 0.16166 0.19556 0.22274 0.24875 Eigenvalues --- 0.25578 0.26613 0.27887 0.30070 0.30625 Eigenvalues --- 0.31457 0.31474 0.31643 0.31650 0.31698 Eigenvalues --- 0.31760 0.31762 0.34367 0.34402 0.35381 Eigenvalues --- 0.40364 0.44568 0.47158 0.47820 0.58811 Eigenvalues --- 0.68498 0.90801 0.975181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D39 D64 D78 1 0.51115 0.49132 0.17649 0.17282 -0.16147 D8 D24 D63 D73 R1 1 -0.16076 -0.15368 0.13340 0.12576 -0.12000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09053 -0.12000 0.00092 -0.04086 2 R2 -0.41570 0.49132 -0.00239 -0.00843 3 R3 0.01531 -0.01249 0.00013 0.00359 4 R4 0.01236 -0.00067 0.00002 0.01417 5 R5 -0.37799 0.51115 -0.00024 0.01629 6 R6 0.01539 -0.01344 -0.00031 0.01681 7 R7 0.01740 -0.00736 -0.00001 0.01713 8 R8 0.03158 0.00372 -0.00014 0.01887 9 R9 -0.00231 -0.00132 0.00001 0.02292 10 R10 -0.00197 0.00184 -0.00016 0.02706 11 R11 0.00845 0.00407 0.00033 0.02872 12 R12 0.00879 -0.00177 0.00008 0.03249 13 R13 0.06322 -0.08587 0.00032 0.03423 14 R14 0.02225 -0.00573 0.00035 0.03513 15 R15 0.00865 -0.00204 0.00028 0.03961 16 R16 0.05742 -0.06745 0.00054 0.04210 17 R17 -0.00182 0.00122 -0.00030 0.04548 18 R18 -0.00402 -0.00018 0.00008 0.04763 19 R19 0.00430 0.03555 -0.00001 0.05171 20 R20 -0.00389 0.00392 0.00000 0.05248 21 R21 -0.03525 0.07262 0.00032 0.05804 22 R22 -0.00401 0.00287 0.00016 0.06471 23 R23 -0.00118 -0.01596 0.00009 0.07186 24 R24 -0.01275 -0.01976 0.00038 0.07269 25 R25 0.00638 -0.00486 0.00051 0.07403 26 R26 -0.01161 -0.01828 -0.00023 0.07598 27 A1 0.04102 -0.02964 -0.00005 0.08396 28 A2 -0.07420 0.05665 -0.00006 0.08631 29 A3 -0.02022 0.02053 -0.00018 0.09563 30 A4 0.07058 -0.05089 0.00100 0.10280 31 A5 0.06888 -0.05947 -0.00036 0.10767 32 A6 0.00583 -0.00919 0.00008 0.12647 33 A7 -0.01408 0.00424 -0.00006 0.13649 34 A8 -0.07374 0.04121 -0.00144 0.14459 35 A9 -0.01872 0.01045 0.00026 0.15599 36 A10 0.11195 -0.05704 -0.00010 0.15853 37 A11 0.06492 -0.08379 -0.00011 0.16166 38 A12 0.00709 0.01828 0.00012 0.19556 39 A13 -0.02167 0.01274 -0.00210 0.22274 40 A14 -0.02683 0.01092 0.00147 0.24875 41 A15 0.00308 -0.01084 -0.00152 0.25578 42 A16 0.00521 -0.00080 0.00142 0.26613 43 A17 -0.00320 -0.00445 0.00030 0.27887 44 A18 0.04853 -0.00944 0.00125 0.30070 45 A19 0.06216 -0.07969 -0.00618 0.30625 46 A20 0.04902 -0.03744 -0.00085 0.31457 47 A21 0.06552 -0.03461 -0.00083 0.31474 48 A22 -0.00507 0.00693 -0.00023 0.31643 49 A23 -0.04135 0.03591 0.00062 0.31650 50 A24 -0.02007 0.01389 -0.00050 0.31698 51 A25 0.05134 -0.05297 -0.00039 0.31760 52 A26 0.06689 -0.05432 0.00000 0.31762 53 A27 0.04968 -0.03676 -0.00031 0.34367 54 A28 -0.01036 0.00241 -0.00030 0.34402 55 A29 -0.03876 0.03427 -0.00269 0.35381 56 A30 -0.01754 0.02034 0.00057 0.40364 57 A31 -0.00610 0.01726 -0.00201 0.44568 58 A32 -0.00186 0.00367 0.00154 0.47158 59 A33 0.00374 -0.01299 -0.00436 0.47820 60 A34 -0.00900 0.00552 -0.00365 0.58811 61 A35 0.00632 -0.00993 -0.00281 0.68498 62 A36 0.00822 -0.00563 -0.00280 0.90801 63 A37 0.03108 -0.03640 -0.00554 0.97518 64 A38 -0.00262 0.01215 0.000001000.00000 65 A39 -0.02122 0.01779 0.000001000.00000 66 A40 0.03123 -0.03591 0.000001000.00000 67 A41 -0.01207 0.01428 0.000001000.00000 68 A42 -0.00800 0.01317 0.000001000.00000 69 A43 0.02750 -0.03294 0.000001000.00000 70 A44 -0.01038 0.00484 0.000001000.00000 71 A45 0.01673 -0.01700 0.000001000.00000 72 A46 -0.00633 0.01261 0.000001000.00000 73 A47 0.00184 -0.00835 0.000001000.00000 74 A48 0.01326 -0.00806 0.000001000.00000 75 A49 -0.01509 0.01831 0.000001000.00000 76 A50 -0.03097 0.05767 0.000001000.00000 77 A51 0.00903 -0.00565 0.000001000.00000 78 D1 -0.02964 -0.03592 0.000001000.00000 79 D2 0.07496 -0.09002 0.000001000.00000 80 D3 -0.08886 0.05245 0.000001000.00000 81 D4 -0.11949 0.02735 0.000001000.00000 82 D5 -0.01488 -0.02676 0.000001000.00000 83 D6 -0.17870 0.11571 0.000001000.00000 84 D7 0.05658 -0.10665 0.000001000.00000 85 D8 0.16119 -0.16076 0.000001000.00000 86 D9 -0.00263 -0.01829 0.000001000.00000 87 D10 0.04250 0.00714 0.000001000.00000 88 D11 0.03132 0.02466 0.000001000.00000 89 D12 0.02160 0.02535 0.000001000.00000 90 D13 0.00074 0.04063 0.000001000.00000 91 D14 -0.01044 0.05815 0.000001000.00000 92 D15 -0.02016 0.05884 0.000001000.00000 93 D16 0.02378 0.01822 0.000001000.00000 94 D17 0.01261 0.03575 0.000001000.00000 95 D18 0.00288 0.03644 0.000001000.00000 96 D19 0.00919 0.03743 0.000001000.00000 97 D20 0.00636 -0.00574 0.000001000.00000 98 D21 0.07522 -0.01240 0.000001000.00000 99 D22 0.07239 -0.05557 0.000001000.00000 100 D23 0.20163 -0.11051 0.000001000.00000 101 D24 0.19880 -0.15368 0.000001000.00000 102 D25 0.02540 0.03426 0.000001000.00000 103 D26 0.04209 0.01788 0.000001000.00000 104 D27 0.04617 0.01680 0.000001000.00000 105 D28 0.06791 0.00925 0.000001000.00000 106 D29 0.08460 -0.00713 0.000001000.00000 107 D30 0.08868 -0.00821 0.000001000.00000 108 D31 0.02658 0.01213 0.000001000.00000 109 D32 0.04326 -0.00426 0.000001000.00000 110 D33 0.04735 -0.00534 0.000001000.00000 111 D34 -0.00281 -0.03715 0.000001000.00000 112 D35 -0.00242 0.03663 0.000001000.00000 113 D36 -0.00774 -0.00995 0.000001000.00000 114 D37 -0.00735 0.06383 0.000001000.00000 115 D38 -0.18186 0.10271 0.000001000.00000 116 D39 -0.18147 0.17649 0.000001000.00000 117 D40 0.04575 -0.03347 0.000001000.00000 118 D41 -0.04041 0.04824 0.000001000.00000 119 D42 0.15255 -0.11569 0.000001000.00000 120 D43 0.01632 -0.01692 0.000001000.00000 121 D44 -0.06984 0.06480 0.000001000.00000 122 D45 0.12312 -0.09914 0.000001000.00000 123 D46 0.06142 -0.02832 0.000001000.00000 124 D47 -0.02474 0.05339 0.000001000.00000 125 D48 0.16822 -0.11054 0.000001000.00000 126 D49 -0.02801 -0.00702 0.000001000.00000 127 D50 -0.04570 0.01567 0.000001000.00000 128 D51 -0.03467 0.00344 0.000001000.00000 129 D52 0.01895 -0.03000 0.000001000.00000 130 D53 0.00126 -0.00732 0.000001000.00000 131 D54 0.01229 -0.01955 0.000001000.00000 132 D55 -0.04047 -0.01566 0.000001000.00000 133 D56 -0.05816 0.00703 0.000001000.00000 134 D57 -0.04713 -0.00520 0.000001000.00000 135 D58 0.04255 -0.05435 0.000001000.00000 136 D59 0.06908 -0.06041 0.000001000.00000 137 D60 0.03798 -0.05197 0.000001000.00000 138 D61 -0.04051 0.02567 0.000001000.00000 139 D62 -0.09212 0.06509 0.000001000.00000 140 D63 -0.14542 0.13340 0.000001000.00000 141 D64 -0.19703 0.17282 0.000001000.00000 142 D65 0.05349 -0.03687 0.000001000.00000 143 D66 0.00188 0.00255 0.000001000.00000 144 D67 -0.03020 0.05829 0.000001000.00000 145 D68 -0.01636 0.03653 0.000001000.00000 146 D69 -0.02496 0.04589 0.000001000.00000 147 D70 0.07121 -0.03120 0.000001000.00000 148 D71 0.08505 -0.05296 0.000001000.00000 149 D72 0.07645 -0.04360 0.000001000.00000 150 D73 -0.11087 0.12576 0.000001000.00000 151 D74 -0.09703 0.10399 0.000001000.00000 152 D75 -0.10563 0.11335 0.000001000.00000 153 D76 0.09909 -0.08536 0.000001000.00000 154 D77 0.04794 -0.04295 0.000001000.00000 155 D78 0.17996 -0.16147 0.000001000.00000 156 D79 0.12881 -0.11906 0.000001000.00000 157 D80 -0.00593 -0.00394 0.000001000.00000 158 D81 -0.05707 0.03847 0.000001000.00000 159 D82 0.10985 -0.07510 0.000001000.00000 160 D83 -0.00132 -0.01158 0.000001000.00000 161 D84 0.04650 -0.04618 0.000001000.00000 162 D85 -0.04889 0.02582 0.000001000.00000 163 D86 -0.00107 -0.00878 0.000001000.00000 164 D87 -0.00759 0.02847 0.000001000.00000 165 D88 -0.00976 -0.00584 0.000001000.00000 166 D89 0.04164 -0.04071 0.000001000.00000 167 D90 0.04078 -0.11802 0.000001000.00000 168 D91 0.00661 -0.04052 0.000001000.00000 169 D92 0.00717 0.01690 0.000001000.00000 RFO step: Lambda0=2.081017015D-05 Lambda=-9.08715618D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.05737401 RMS(Int)= 0.00448215 Iteration 2 RMS(Cart)= 0.00403268 RMS(Int)= 0.00053781 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00053779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66930 -0.00444 0.00000 -0.01527 -0.01559 2.65372 R2 4.08781 -0.00015 0.00000 -0.04427 -0.04432 4.04349 R3 2.06666 -0.00063 0.00000 -0.00411 -0.00411 2.06255 R4 2.81375 -0.00149 0.00000 0.00307 0.00305 2.81680 R5 4.08370 0.00049 0.00000 -0.05206 -0.05172 4.03198 R6 2.06647 -0.00018 0.00000 -0.00123 -0.00123 2.06524 R7 2.81825 -0.00116 0.00000 -0.00962 -0.00907 2.80918 R8 2.81116 0.00325 0.00000 0.02480 0.02495 2.83610 R9 2.88087 -0.00154 0.00000 -0.00702 -0.00721 2.87366 R10 2.12149 0.00020 0.00000 0.00042 0.00042 2.12191 R11 2.12807 0.00065 0.00000 -0.00043 0.00007 2.12814 R12 2.08292 -0.00001 0.00000 0.00037 0.00037 2.08329 R13 2.63996 -0.00421 0.00000 -0.02183 -0.02151 2.61846 R14 2.81575 -0.00016 0.00000 0.00600 0.00628 2.82204 R15 2.08345 0.00005 0.00000 0.00030 0.00030 2.08374 R16 2.62585 0.00427 0.00000 0.04233 0.04234 2.66819 R17 2.12094 -0.00021 0.00000 -0.00091 -0.00091 2.12004 R18 2.12881 -0.00019 0.00000 -0.00140 -0.00140 2.12742 R19 10.47465 -0.00101 0.00000 -0.25399 -0.25467 10.21998 R20 2.07997 0.00004 0.00000 0.00010 0.00010 2.08007 R21 2.64280 -0.00199 0.00000 -0.01396 -0.01359 2.62920 R22 2.08040 -0.00038 0.00000 -0.00256 -0.00256 2.07784 R23 2.30990 -0.00455 0.00000 -0.01057 -0.01057 2.29933 R24 2.66620 -0.00331 0.00000 -0.01612 -0.01601 2.65020 R25 2.30849 -0.00298 0.00000 -0.00840 -0.00798 2.30051 R26 2.66828 -0.00324 0.00000 -0.01513 -0.01503 2.65326 A1 1.89119 0.00005 0.00000 -0.00141 -0.00355 1.88764 A2 2.19312 0.00044 0.00000 0.01387 0.01437 2.20750 A3 1.87034 -0.00053 0.00000 -0.00962 -0.00984 1.86050 A4 1.55527 -0.00031 0.00000 -0.01822 -0.01762 1.53765 A5 1.72337 0.00013 0.00000 0.01580 0.01731 1.74068 A6 2.10810 0.00020 0.00000 -0.00094 -0.00112 2.10698 A7 1.85914 0.00058 0.00000 0.01714 0.01451 1.87365 A8 2.20425 -0.00013 0.00000 -0.00180 -0.00209 2.20216 A9 1.86706 -0.00054 0.00000 -0.00388 -0.00382 1.86324 A10 1.52438 0.00026 0.00000 0.02408 0.02532 1.54970 A11 1.80856 -0.00037 0.00000 -0.06171 -0.06060 1.74797 A12 2.09294 0.00043 0.00000 0.01354 0.01370 2.10664 A13 1.98595 -0.00028 0.00000 -0.00692 -0.00744 1.97850 A14 1.91457 0.00036 0.00000 0.00736 0.00752 1.92208 A15 1.88151 0.00007 0.00000 -0.00351 -0.00332 1.87819 A16 1.91905 -0.00027 0.00000 -0.00477 -0.00496 1.91409 A17 1.89939 0.00029 0.00000 0.00949 0.01001 1.90940 A18 1.85863 -0.00016 0.00000 -0.00124 -0.00132 1.85731 A19 1.66478 -0.00081 0.00000 -0.02528 -0.02546 1.63932 A20 1.71440 0.00033 0.00000 0.00292 0.00401 1.71841 A21 1.66455 0.00064 0.00000 0.04634 0.04574 1.71029 A22 2.02038 0.00017 0.00000 0.01164 0.01153 2.03191 A23 2.10005 0.00084 0.00000 0.00069 0.00083 2.10089 A24 2.10017 -0.00107 0.00000 -0.02188 -0.02218 2.07798 A25 1.65410 0.00036 0.00000 0.01670 0.01646 1.67056 A26 1.71063 0.00001 0.00000 0.01061 0.01151 1.72214 A27 1.69825 -0.00052 0.00000 0.00123 0.00053 1.69878 A28 2.03894 -0.00045 0.00000 -0.01625 -0.01673 2.02220 A29 2.08497 -0.00014 0.00000 -0.01022 -0.01006 2.07491 A30 2.08888 0.00065 0.00000 0.01501 0.01494 2.10382 A31 1.97764 -0.00044 0.00000 -0.00065 -0.00064 1.97701 A32 1.92075 0.00014 0.00000 0.00228 0.00194 1.92269 A33 1.90442 -0.00003 0.00000 -0.00443 -0.00409 1.90033 A34 1.92546 0.00010 0.00000 0.00078 0.00073 1.92619 A35 1.87432 0.00025 0.00000 -0.00075 -0.00070 1.87362 A36 1.85662 0.00002 0.00000 0.00282 0.00283 1.85944 A37 0.67334 -0.00054 0.00000 0.02242 0.02166 0.69499 A38 2.10537 0.00077 0.00000 0.00895 0.00914 2.11450 A39 2.06242 -0.00043 0.00000 -0.00564 -0.00606 2.05636 A40 2.10222 -0.00036 0.00000 -0.00124 -0.00113 2.10108 A41 2.06476 0.00036 0.00000 0.00035 -0.00007 2.06469 A42 2.10608 -0.00031 0.00000 -0.00134 -0.00166 2.10442 A43 2.09945 -0.00007 0.00000 0.00828 0.00795 2.10740 A44 2.35013 0.00023 0.00000 0.00180 0.00182 2.35194 A45 1.89904 0.00152 0.00000 0.01560 0.01553 1.91457 A46 2.03395 -0.00174 0.00000 -0.01746 -0.01742 2.01653 A47 2.35888 -0.00030 0.00000 -0.01132 -0.01114 2.34774 A48 1.89855 0.00135 0.00000 0.01747 0.01679 1.91534 A49 2.02530 -0.00104 0.00000 -0.00482 -0.00530 2.02000 A50 0.92504 0.00032 0.00000 0.04146 0.04112 0.96616 A51 1.88950 -0.00179 0.00000 -0.01884 -0.01874 1.87076 D1 0.10381 -0.00078 0.00000 -0.10984 -0.11032 -0.00651 D2 1.83306 -0.00003 0.00000 -0.06551 -0.06630 1.76676 D3 -1.82179 -0.00038 0.00000 -0.04588 -0.04652 -1.86831 D4 -1.68668 -0.00061 0.00000 -0.09142 -0.09104 -1.77772 D5 0.04257 0.00013 0.00000 -0.04710 -0.04702 -0.00445 D6 2.67091 -0.00022 0.00000 -0.02747 -0.02724 2.64367 D7 1.94807 -0.00084 0.00000 -0.09668 -0.09645 1.85162 D8 -2.60587 -0.00009 0.00000 -0.05235 -0.05243 -2.65830 D9 0.02247 -0.00045 0.00000 -0.03273 -0.03265 -0.01018 D10 -1.18811 -0.00036 0.00000 0.08883 0.08824 -1.09987 D11 3.03611 0.00003 0.00000 0.10027 0.09983 3.13594 D12 0.91586 -0.00052 0.00000 0.08190 0.08137 0.99723 D13 1.03762 0.00000 0.00000 0.09606 0.09590 1.13352 D14 -1.02135 0.00038 0.00000 0.10750 0.10749 -0.91386 D15 3.14158 -0.00016 0.00000 0.08913 0.08903 -3.05257 D16 -3.13316 0.00016 0.00000 0.09319 0.09287 -3.04029 D17 1.09106 0.00054 0.00000 0.10463 0.10446 1.19552 D18 -1.02920 -0.00001 0.00000 0.08625 0.08600 -0.94320 D19 3.10598 0.00027 0.00000 0.00988 0.01044 3.11642 D20 -0.02184 0.00019 0.00000 0.01573 0.01619 -0.00565 D21 -1.21555 0.00022 0.00000 0.01181 0.01046 -1.20510 D22 1.93980 0.00013 0.00000 0.01766 0.01621 1.95601 D23 0.42863 -0.00004 0.00000 -0.00028 -0.00007 0.42856 D24 -2.69919 -0.00012 0.00000 0.00557 0.00568 -2.69351 D25 1.02002 0.00042 0.00000 0.09906 0.09917 1.11919 D26 3.06284 0.00049 0.00000 0.10621 0.10639 -3.11396 D27 -1.09556 -0.00040 0.00000 0.09483 0.09545 -1.00011 D28 -1.19967 0.00038 0.00000 0.08999 0.08957 -1.11011 D29 0.84314 0.00044 0.00000 0.09714 0.09679 0.93992 D30 2.96793 -0.00045 0.00000 0.08576 0.08585 3.05378 D31 2.98626 -0.00010 0.00000 0.07529 0.07499 3.06124 D32 -1.25411 -0.00004 0.00000 0.08244 0.08221 -1.17191 D33 0.87068 -0.00093 0.00000 0.07106 0.07127 0.94195 D34 -3.12270 0.00017 0.00000 -0.01241 -0.01252 -3.13522 D35 -0.01603 0.00050 0.00000 0.03885 0.03907 0.02304 D36 1.20001 -0.00011 0.00000 -0.00350 -0.00219 1.19781 D37 -1.97651 0.00022 0.00000 0.04775 0.04940 -1.92711 D38 -0.45526 -0.00033 0.00000 0.00079 0.00080 -0.45447 D39 2.65141 0.00000 0.00000 0.05204 0.05239 2.70379 D40 -1.24701 0.00019 0.00000 0.00418 0.00543 -1.24158 D41 -3.02437 0.00020 0.00000 0.01155 0.01194 -3.01242 D42 0.48860 0.00061 0.00000 0.04335 0.04377 0.53237 D43 0.91083 -0.00008 0.00000 -0.00143 -0.00072 0.91011 D44 -0.86653 -0.00007 0.00000 0.00594 0.00580 -0.86073 D45 2.64644 0.00034 0.00000 0.03775 0.03763 2.68406 D46 2.92794 -0.00004 0.00000 -0.00095 -0.00016 2.92778 D47 1.15058 -0.00003 0.00000 0.00642 0.00635 1.15693 D48 -1.61964 0.00038 0.00000 0.03822 0.03818 -1.58146 D49 0.08864 0.00008 0.00000 -0.02339 -0.02328 0.06535 D50 2.25358 -0.00001 0.00000 -0.02109 -0.02131 2.23228 D51 -1.99859 0.00007 0.00000 -0.01895 -0.01917 -2.01776 D52 -2.06677 0.00001 0.00000 -0.02435 -0.02396 -2.09073 D53 0.09818 -0.00008 0.00000 -0.02205 -0.02199 0.07619 D54 2.12919 0.00000 0.00000 -0.01992 -0.01985 2.10934 D55 2.18683 0.00019 0.00000 -0.02563 -0.02531 2.16152 D56 -1.93141 0.00009 0.00000 -0.02333 -0.02333 -1.95474 D57 0.09960 0.00017 0.00000 -0.02119 -0.02120 0.07841 D58 -0.25685 -0.00009 0.00000 -0.04816 -0.04825 -0.30510 D59 -2.41847 0.00003 0.00000 -0.04335 -0.04320 -2.46167 D60 1.79673 0.00028 0.00000 -0.04200 -0.04185 1.75488 D61 1.17082 -0.00068 0.00000 -0.02398 -0.02452 1.14630 D62 -1.79935 -0.00052 0.00000 -0.07281 -0.07297 -1.87232 D63 -0.56493 -0.00028 0.00000 -0.02263 -0.02272 -0.58765 D64 2.74809 -0.00012 0.00000 -0.07146 -0.07117 2.67692 D65 2.96502 -0.00013 0.00000 0.00324 0.00261 2.96763 D66 -0.00515 0.00002 0.00000 -0.04559 -0.04584 -0.05098 D67 1.13565 -0.00002 0.00000 0.00781 0.00670 1.14235 D68 -1.02672 0.00006 0.00000 0.00470 0.00406 -1.02266 D69 -3.04317 -0.00016 0.00000 0.00135 0.00071 -3.04246 D70 2.90673 0.00010 0.00000 0.02572 0.02507 2.93180 D71 0.74436 0.00017 0.00000 0.02260 0.02243 0.76679 D72 -1.27209 -0.00004 0.00000 0.01925 0.01908 -1.25301 D73 -0.63003 0.00041 0.00000 -0.00150 -0.00153 -0.63155 D74 -2.79240 0.00048 0.00000 -0.00462 -0.00417 -2.79657 D75 1.47434 0.00027 0.00000 -0.00797 -0.00751 1.46683 D76 1.83258 -0.00004 0.00000 0.02076 0.02140 1.85398 D77 -1.13605 0.00008 0.00000 0.00744 0.00838 -1.12767 D78 -2.71027 0.00003 0.00000 0.03873 0.03863 -2.67164 D79 0.60429 0.00016 0.00000 0.02541 0.02560 0.62989 D80 0.02478 0.00010 0.00000 0.00341 0.00323 0.02801 D81 -2.94384 0.00022 0.00000 -0.00991 -0.00980 -2.95364 D82 0.31783 0.00002 0.00000 0.02189 0.02170 0.33953 D83 0.00603 0.00012 0.00000 -0.01285 -0.01297 -0.00694 D84 2.97688 -0.00006 0.00000 0.03481 0.03459 3.01146 D85 -2.96292 0.00012 0.00000 -0.02720 -0.02696 -2.98987 D86 0.00793 -0.00005 0.00000 0.02046 0.02060 0.02853 D87 0.01172 0.00012 0.00000 0.00882 0.00820 0.01992 D88 -3.11893 0.00004 0.00000 0.01335 0.01261 -3.10632 D89 -0.65355 0.00020 0.00000 -0.00074 -0.00071 -0.65426 D90 2.52485 -0.00019 0.00000 -0.05506 -0.05493 2.46992 D91 0.00230 -0.00038 0.00000 -0.02902 -0.02867 -0.02637 D92 3.11648 -0.00012 0.00000 0.01095 0.01193 3.12841 Item Value Threshold Converged? Maximum Force 0.004550 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.245245 0.001800 NO RMS Displacement 0.058380 0.001200 NO Predicted change in Energy=-2.942596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392689 0.729367 -1.020198 2 6 0 0.395810 -0.674887 -1.029121 3 6 0 -2.276573 -0.726119 -0.714389 4 6 0 -1.234241 -1.322579 0.185713 5 6 0 -1.245492 1.384712 0.190295 6 6 0 -2.312665 0.793507 -0.670944 7 1 0 -2.117226 -1.070325 -1.771252 8 1 0 -3.276575 -1.133352 -0.394387 9 1 0 -2.251826 1.211610 -1.710219 10 1 0 -3.303889 1.122505 -0.250683 11 1 0 -1.098027 2.473260 0.094400 12 1 0 -1.077342 -2.410494 0.100987 13 6 0 -0.874554 0.712060 1.375004 14 1 0 -0.456905 1.259556 2.233729 15 6 0 -0.868971 -0.679130 1.357257 16 1 0 -0.473189 -1.250568 2.209204 17 1 0 0.021625 1.382507 -1.812024 18 1 0 0.022128 -1.315698 -1.831679 19 6 0 1.530384 1.152216 -0.154927 20 6 0 1.540079 -1.106289 -0.183907 21 8 0 1.998883 2.223635 0.181319 22 8 0 2.001204 -2.184610 0.142576 23 8 0 2.190109 0.020180 0.345120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404286 0.000000 3 C 3.055638 2.691340 0.000000 4 C 2.882986 2.133633 1.500802 0.000000 5 C 2.139722 2.902205 2.517378 2.707319 0.000000 6 C 2.728559 3.101662 1.520675 2.524813 1.493357 7 H 3.178467 2.649997 1.122867 2.161714 3.261104 8 H 4.162315 3.754928 1.126163 2.131537 3.287522 9 H 2.775275 3.321557 2.178780 3.324478 2.157459 10 H 3.796235 4.186210 2.165135 3.233005 2.121371 11 H 2.550633 3.661240 3.504160 3.799380 1.102669 12 H 3.643731 2.541584 2.222636 1.102430 3.799979 13 C 2.709834 3.052419 2.898203 2.384019 1.411946 14 H 3.404549 3.887851 3.993181 3.386155 2.193890 15 C 3.037753 2.700831 2.505049 1.385628 2.400627 16 H 3.885734 3.401957 3.474858 2.163077 3.408393 17 H 1.091452 2.232895 3.306482 3.589658 2.369572 18 H 2.231168 1.092875 2.622970 2.376633 3.603811 19 C 1.490585 2.321589 4.281829 3.726097 2.806905 20 C 2.320672 1.486555 3.872050 2.807178 3.755598 21 O 2.501267 3.526533 5.270945 4.798827 3.351095 22 O 3.525709 2.495882 4.600104 3.348590 4.825284 23 O 2.365958 2.364564 4.650889 3.681655 3.699901 6 7 8 9 10 6 C 0.000000 7 H 2.173188 0.000000 8 H 2.172187 1.801060 0.000000 9 H 1.121875 2.286716 2.877563 0.000000 10 H 1.125782 2.920411 2.260595 1.801394 0.000000 11 H 2.209675 4.132363 4.241773 2.485893 2.609492 12 H 3.519591 2.526398 2.590967 4.216576 4.190855 13 C 2.502139 3.823619 3.507991 3.415411 2.951778 14 H 3.478243 4.921879 4.536909 4.333448 3.781059 15 C 2.892492 3.390980 3.011832 3.859611 3.429313 16 H 3.982106 4.310380 3.827715 4.958603 4.437948 17 H 2.664187 3.254648 4.383761 2.282137 3.682992 18 H 3.353701 2.154228 3.602846 3.401897 4.416647 19 C 3.894094 4.566974 5.328040 4.089936 4.835312 20 C 4.323201 3.987084 4.821326 4.699024 5.332542 21 O 4.621803 5.621838 6.279431 4.761370 5.433093 22 O 5.304758 4.676092 5.408180 5.749384 6.263838 23 O 4.680319 4.921521 5.635790 5.037332 5.635079 11 12 13 14 15 11 H 0.000000 12 H 4.883802 0.000000 13 C 2.188998 3.378548 0.000000 14 H 2.541819 4.289848 1.100723 0.000000 15 C 3.403651 2.149245 1.391314 2.167142 0.000000 16 H 4.327784 2.480929 2.169998 2.510296 1.099545 17 H 2.465322 4.387960 3.377837 4.075810 3.884308 18 H 4.395536 2.478429 3.898546 4.836213 3.371734 19 C 2.952265 4.422513 2.884121 3.109103 3.376008 20 C 4.455360 2.938198 3.401036 3.928120 2.891569 21 O 3.108170 5.562801 3.459246 3.342563 4.246582 22 O 5.594936 3.087102 4.263749 4.719904 3.461188 23 O 4.110025 4.079707 3.306284 3.479882 3.297184 16 17 18 19 20 16 H 0.000000 17 H 4.831997 0.000000 18 H 4.071648 2.698277 0.000000 19 C 3.921325 2.252855 3.343191 0.000000 20 C 3.130662 3.339247 2.250151 2.258711 0.000000 21 O 4.721603 2.930949 4.526212 1.216755 3.381166 22 O 3.356487 4.523662 2.927359 3.382985 1.217376 23 O 3.490381 3.348362 3.350099 1.402423 1.404044 21 22 23 21 O 0.000000 22 O 4.408416 0.000000 23 O 2.217794 2.222118 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256815 -0.695713 -1.029058 2 6 0 -0.274267 0.708447 -1.022077 3 6 0 2.370837 0.782176 -0.530853 4 6 0 1.265117 1.357375 0.305170 5 6 0 1.304817 -1.349531 0.279466 6 6 0 2.420135 -0.737436 -0.502532 7 1 0 2.277907 1.137596 -1.591923 8 1 0 3.343165 1.195327 -0.140817 9 1 0 2.432436 -1.143476 -1.548278 10 1 0 3.384918 -1.061730 -0.021479 11 1 0 1.175579 -2.438235 0.161569 12 1 0 1.102594 2.444639 0.222730 13 6 0 0.849406 -0.694990 1.444699 14 1 0 0.381862 -1.256953 2.267616 15 6 0 0.830218 0.696190 1.442563 16 1 0 0.373046 1.253322 2.272982 17 1 0 0.172598 -1.335510 -1.802060 18 1 0 0.144711 1.362599 -1.790790 19 6 0 -1.444552 -1.140215 -0.245769 20 6 0 -1.476321 1.118269 -0.249447 21 8 0 -1.922797 -2.220198 0.046482 22 8 0 -1.969414 2.187955 0.058180 23 8 0 -2.147823 -0.020884 0.222523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2657712 0.8625305 0.6568659 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4636517873 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.505212431794E-01 A.U. after 15 cycles Convg = 0.4287D-08 -V/T = 0.9989 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 -0.005148232 0.012729660 0.005582586 2 6 -0.004714396 -0.010645933 0.001483034 3 6 0.002772458 -0.003899646 0.003614773 4 6 -0.004069718 -0.004589415 -0.018810088 5 6 0.005372516 -0.008305666 0.006940998 6 6 0.001073096 0.000555751 0.002480607 7 1 -0.000174188 -0.000702896 0.000627801 8 1 0.000620535 0.000398835 0.000165015 9 1 0.000577724 -0.000053028 0.000076723 10 1 -0.000285516 0.000595045 -0.000069035 11 1 0.000709939 -0.000939743 0.001576696 12 1 -0.000919946 -0.000641672 -0.001481457 13 6 -0.002315398 0.007201228 -0.009447738 14 1 -0.000204520 0.000783849 -0.001450825 15 6 -0.001053744 0.008449567 0.011746765 16 1 0.001728816 -0.000034700 0.000677700 17 1 0.001252511 0.000378893 -0.002202516 18 1 0.001966735 -0.000254942 -0.001599381 19 6 -0.001852315 0.002325885 -0.004109632 20 6 -0.001813917 -0.003655287 0.000775082 21 8 0.002441575 0.011018241 0.002406994 22 8 0.003350199 -0.009297613 0.001290570 23 8 0.000685788 -0.001416413 -0.000274673 ------------------------------------------------------------------- Cartesian Forces: Max 0.018810088 RMS 0.004819012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013962643 RMS 0.002654038 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05281 -0.00038 0.00195 0.01441 0.01667 Eigenvalues --- 0.01674 0.01773 0.01983 0.02325 0.02742 Eigenvalues --- 0.02904 0.03261 0.03469 0.03534 0.03943 Eigenvalues --- 0.04177 0.04543 0.04855 0.05187 0.05246 Eigenvalues --- 0.05743 0.06418 0.07222 0.07259 0.07395 Eigenvalues --- 0.07700 0.08382 0.08676 0.09580 0.10391 Eigenvalues --- 0.10633 0.12670 0.13429 0.14489 0.15674 Eigenvalues --- 0.15921 0.16110 0.19694 0.22414 0.24892 Eigenvalues --- 0.25608 0.26753 0.27962 0.30115 0.31400 Eigenvalues --- 0.31464 0.31629 0.31643 0.31691 0.31745 Eigenvalues --- 0.31762 0.32079 0.34367 0.34411 0.35879 Eigenvalues --- 0.40299 0.44710 0.47245 0.48426 0.59094 Eigenvalues --- 0.68512 0.91308 0.980121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 R19 D78 1 0.50342 0.49350 0.17672 0.17465 -0.16317 D39 D24 D73 D75 D8 1 0.15251 -0.14952 0.14736 0.13736 -0.13570 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09571 -0.12399 -0.00727 -0.05281 2 R2 -0.41339 0.49350 -0.00029 -0.00038 3 R3 0.01708 -0.01167 -0.00006 0.00195 4 R4 0.01222 0.00195 -0.00071 0.01441 5 R5 -0.37637 0.50342 -0.00011 0.01667 6 R6 0.01632 -0.01347 0.00019 0.01674 7 R7 0.01799 -0.00451 -0.00040 0.01773 8 R8 0.02223 0.00816 -0.00154 0.01983 9 R9 0.00071 0.00509 0.00118 0.02325 10 R10 -0.00216 0.00216 -0.00013 0.02742 11 R11 0.00655 0.00542 -0.00123 0.02904 12 R12 0.00902 -0.00439 -0.00071 0.03261 13 R13 0.07287 -0.10667 -0.00050 0.03469 14 R14 0.02354 -0.00329 -0.00076 0.03534 15 R15 0.00889 0.00185 -0.00015 0.03943 16 R16 0.04577 -0.05016 -0.00030 0.04177 17 R17 -0.00163 0.00341 0.00051 0.04543 18 R18 -0.00377 0.00011 0.00044 0.04855 19 R19 0.07114 0.17465 0.00021 0.05187 20 R20 -0.00407 0.00673 0.00068 0.05246 21 R21 -0.03294 0.07933 0.00092 0.05743 22 R22 -0.00343 0.00139 -0.00060 0.06418 23 R23 0.00181 -0.01716 -0.00148 0.07222 24 R24 -0.00669 -0.02285 -0.00003 0.07259 25 R25 0.00754 -0.00928 0.00020 0.07395 26 R26 -0.00683 -0.01659 -0.00131 0.07700 27 A1 0.03885 -0.01983 0.00005 0.08382 28 A2 -0.07760 0.04433 0.00006 0.08676 29 A3 -0.01882 0.02021 -0.00043 0.09580 30 A4 0.07758 -0.05295 -0.00011 0.10391 31 A5 0.07070 -0.05198 0.00150 0.10633 32 A6 0.00521 -0.00407 -0.00050 0.12670 33 A7 -0.01551 -0.00431 -0.00043 0.13429 34 A8 -0.07705 0.04307 0.00189 0.14489 35 A9 -0.01534 0.00603 -0.00032 0.15674 36 A10 0.11052 -0.08223 -0.00066 0.15921 37 A11 0.08075 -0.04186 0.00120 0.16110 38 A12 0.00436 0.01701 -0.00082 0.19694 39 A13 -0.02214 0.02244 0.00483 0.22414 40 A14 -0.02765 0.00821 -0.00162 0.24892 41 A15 0.00444 -0.01364 0.00203 0.25608 42 A16 0.00723 -0.00001 -0.00493 0.26753 43 A17 -0.00467 -0.01569 -0.00014 0.27962 44 A18 0.04741 -0.00341 -0.00112 0.30115 45 A19 0.06939 -0.05297 -0.00452 0.31400 46 A20 0.05152 -0.04228 -0.00069 0.31464 47 A21 0.05586 -0.05015 0.00309 0.31629 48 A22 -0.00703 0.00319 0.00024 0.31643 49 A23 -0.04595 0.03620 -0.00162 0.31691 50 A24 -0.01820 0.01914 -0.00263 0.31745 51 A25 0.05033 -0.06638 0.00009 0.31762 52 A26 0.06575 -0.04107 0.01625 0.32079 53 A27 0.05126 -0.03936 0.00037 0.34367 54 A28 -0.00794 0.01005 0.00159 0.34411 55 A29 -0.03953 0.03647 0.01120 0.35879 56 A30 -0.02417 0.01609 -0.00267 0.40299 57 A31 -0.00578 0.00941 0.00565 0.44710 58 A32 -0.00271 0.00551 -0.00403 0.47245 59 A33 0.00508 -0.01044 0.01422 0.48426 60 A34 -0.00920 0.00628 0.00804 0.59094 61 A35 0.00621 -0.00401 0.00424 0.68512 62 A36 0.00776 -0.00847 0.00847 0.91308 63 A37 0.02356 -0.04459 0.01467 0.98012 64 A38 -0.00507 0.01088 0.000001000.00000 65 A39 -0.02173 0.02029 0.000001000.00000 66 A40 0.03331 -0.03675 0.000001000.00000 67 A41 -0.01179 0.01433 0.000001000.00000 68 A42 -0.00895 0.01072 0.000001000.00000 69 A43 0.02479 -0.02991 0.000001000.00000 70 A44 -0.01099 0.00485 0.000001000.00000 71 A45 0.01227 -0.01136 0.000001000.00000 72 A46 -0.00122 0.00715 0.000001000.00000 73 A47 0.00268 -0.00103 0.000001000.00000 74 A48 0.00762 -0.00139 0.000001000.00000 75 A49 -0.01012 0.00188 0.000001000.00000 76 A50 -0.04163 0.03274 0.000001000.00000 77 A51 0.01468 -0.01416 0.000001000.00000 78 D1 -0.00348 0.01458 0.000001000.00000 79 D2 0.09420 -0.07764 0.000001000.00000 80 D3 -0.08155 0.06089 0.000001000.00000 81 D4 -0.10132 0.08005 0.000001000.00000 82 D5 -0.00364 -0.01217 0.000001000.00000 83 D6 -0.17939 0.12636 0.000001000.00000 84 D7 0.08407 -0.04348 0.000001000.00000 85 D8 0.18175 -0.13570 0.000001000.00000 86 D9 0.00600 0.00283 0.000001000.00000 87 D10 0.01799 -0.03344 0.000001000.00000 88 D11 0.00235 -0.02111 0.000001000.00000 89 D12 -0.00238 -0.01726 0.000001000.00000 90 D13 -0.02678 -0.01073 0.000001000.00000 91 D14 -0.04242 0.00161 0.000001000.00000 92 D15 -0.04715 0.00546 0.000001000.00000 93 D16 -0.00300 -0.02772 0.000001000.00000 94 D17 -0.01865 -0.01538 0.000001000.00000 95 D18 -0.02338 -0.01153 0.000001000.00000 96 D19 0.00753 0.02549 0.000001000.00000 97 D20 0.00324 -0.01879 0.000001000.00000 98 D21 0.07179 -0.01029 0.000001000.00000 99 D22 0.06750 -0.05457 0.000001000.00000 100 D23 0.20744 -0.10523 0.000001000.00000 101 D24 0.20315 -0.14952 0.000001000.00000 102 D25 -0.00467 -0.01141 0.000001000.00000 103 D26 0.01021 -0.02545 0.000001000.00000 104 D27 0.01875 -0.02919 0.000001000.00000 105 D28 0.03922 -0.02540 0.000001000.00000 106 D29 0.05409 -0.03944 0.000001000.00000 107 D30 0.06264 -0.04318 0.000001000.00000 108 D31 0.00639 -0.02313 0.000001000.00000 109 D32 0.02127 -0.03717 0.000001000.00000 110 D33 0.02981 -0.04091 0.000001000.00000 111 D34 0.00122 -0.02977 0.000001000.00000 112 D35 -0.01337 0.01401 0.000001000.00000 113 D36 -0.00900 -0.01040 0.000001000.00000 114 D37 -0.02360 0.03338 0.000001000.00000 115 D38 -0.19027 0.10873 0.000001000.00000 116 D39 -0.20486 0.15251 0.000001000.00000 117 D40 0.04622 -0.00875 0.000001000.00000 118 D41 -0.04692 0.06605 0.000001000.00000 119 D42 0.14556 -0.09319 0.000001000.00000 120 D43 0.01875 0.01367 0.000001000.00000 121 D44 -0.07439 0.08847 0.000001000.00000 122 D45 0.11809 -0.07078 0.000001000.00000 123 D46 0.06299 0.00632 0.000001000.00000 124 D47 -0.03015 0.08112 0.000001000.00000 125 D48 0.16233 -0.07812 0.000001000.00000 126 D49 -0.02240 -0.03369 0.000001000.00000 127 D50 -0.04082 -0.01429 0.000001000.00000 128 D51 -0.03004 -0.02745 0.000001000.00000 129 D52 0.02399 -0.06044 0.000001000.00000 130 D53 0.00557 -0.04104 0.000001000.00000 131 D54 0.01636 -0.05420 0.000001000.00000 132 D55 -0.03459 -0.04733 0.000001000.00000 133 D56 -0.05301 -0.02793 0.000001000.00000 134 D57 -0.04223 -0.04109 0.000001000.00000 135 D58 0.05566 -0.00851 0.000001000.00000 136 D59 0.08285 -0.01774 0.000001000.00000 137 D60 0.05021 -0.00758 0.000001000.00000 138 D61 -0.03742 0.04511 0.000001000.00000 139 D62 -0.07636 0.09174 0.000001000.00000 140 D63 -0.14303 0.13009 0.000001000.00000 141 D64 -0.18197 0.17672 0.000001000.00000 142 D65 0.05217 -0.02983 0.000001000.00000 143 D66 0.01323 0.01680 0.000001000.00000 144 D67 -0.03259 0.07073 0.000001000.00000 145 D68 -0.01767 0.05171 0.000001000.00000 146 D69 -0.02556 0.06073 0.000001000.00000 147 D70 0.06623 -0.00805 0.000001000.00000 148 D71 0.08114 -0.02707 0.000001000.00000 149 D72 0.07325 -0.01805 0.000001000.00000 150 D73 -0.11302 0.14736 0.000001000.00000 151 D74 -0.09811 0.12834 0.000001000.00000 152 D75 -0.10600 0.13736 0.000001000.00000 153 D76 0.09603 -0.07129 0.000001000.00000 154 D77 0.04697 -0.02853 0.000001000.00000 155 D78 0.17545 -0.16317 0.000001000.00000 156 D79 0.12639 -0.12040 0.000001000.00000 157 D80 -0.00865 -0.00147 0.000001000.00000 158 D81 -0.05771 0.04129 0.000001000.00000 159 D82 0.10674 -0.04366 0.000001000.00000 160 D83 0.00084 -0.01621 0.000001000.00000 161 D84 0.03737 -0.05994 0.000001000.00000 162 D85 -0.04420 0.02171 0.000001000.00000 163 D86 -0.00767 -0.02202 0.000001000.00000 164 D87 -0.01125 0.02714 0.000001000.00000 165 D88 -0.01447 -0.00773 0.000001000.00000 166 D89 0.04300 -0.04159 0.000001000.00000 167 D90 0.05838 -0.08736 0.000001000.00000 168 D91 0.01486 -0.02527 0.000001000.00000 169 D92 0.00321 0.00941 0.000001000.00000 RFO step: Lambda0=9.825151563D-04 Lambda=-2.95801092D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.05166720 RMS(Int)= 0.00132499 Iteration 2 RMS(Cart)= 0.00151490 RMS(Int)= 0.00062094 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00062094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65372 0.01278 0.00000 -0.00126 -0.00031 2.65340 R2 4.04349 -0.00368 0.00000 0.09160 0.09167 4.13516 R3 2.06255 0.00140 0.00000 -0.00018 -0.00018 2.06237 R4 2.81680 0.00081 0.00000 0.00032 0.00042 2.81721 R5 4.03198 -0.00334 0.00000 0.13049 0.13205 4.16403 R6 2.06524 0.00065 0.00000 -0.00151 -0.00151 2.06372 R7 2.80918 0.00247 0.00000 0.00106 0.00284 2.81202 R8 2.83610 -0.00781 0.00000 -0.02572 -0.02458 2.81152 R9 2.87366 0.00217 0.00000 -0.00208 -0.00262 2.87104 R10 2.12191 -0.00040 0.00000 -0.00178 -0.00178 2.12014 R11 2.12814 -0.00131 0.00000 -0.00313 -0.00142 2.12672 R12 2.08329 0.00062 0.00000 0.00284 0.00284 2.08613 R13 2.61846 0.01396 0.00000 0.03444 0.03477 2.65323 R14 2.82204 -0.00083 0.00000 -0.00469 -0.00467 2.81737 R15 2.08374 -0.00097 0.00000 -0.00548 -0.00548 2.07826 R16 2.66819 -0.01203 0.00000 -0.06530 -0.06556 2.60263 R17 2.12004 -0.00006 0.00000 -0.00162 -0.00162 2.11841 R18 2.12742 0.00040 0.00000 0.00048 0.00048 2.12790 R19 10.21998 0.00100 0.00000 -0.18966 -0.19162 10.02836 R20 2.08007 -0.00082 0.00000 -0.00279 -0.00279 2.07728 R21 2.62920 0.00099 0.00000 0.01628 0.01631 2.64551 R22 2.07784 0.00117 0.00000 0.00448 0.00448 2.08232 R23 2.29933 0.01131 0.00000 0.00754 0.00754 2.30688 R24 2.65020 0.00869 0.00000 0.01333 0.01287 2.66306 R25 2.30051 0.00915 0.00000 0.00974 0.01048 2.31099 R26 2.65326 0.00709 0.00000 0.00753 0.00715 2.66041 A1 1.88764 -0.00068 0.00000 -0.01827 -0.01837 1.86926 A2 2.20750 -0.00130 0.00000 0.02274 0.02279 2.23029 A3 1.86050 0.00196 0.00000 0.00745 0.00736 1.86786 A4 1.53765 0.00198 0.00000 0.01196 0.01202 1.54967 A5 1.74068 -0.00098 0.00000 -0.03275 -0.03290 1.70778 A6 2.10698 -0.00103 0.00000 -0.01382 -0.01445 2.09253 A7 1.87365 -0.00138 0.00000 0.00449 0.00335 1.87700 A8 2.20216 0.00005 0.00000 0.00768 0.00757 2.20973 A9 1.86324 0.00105 0.00000 0.01280 0.01206 1.87530 A10 1.54970 0.00066 0.00000 0.02509 0.02476 1.57446 A11 1.74797 0.00053 0.00000 -0.07387 -0.07206 1.67591 A12 2.10664 -0.00108 0.00000 -0.00291 -0.00305 2.10360 A13 1.97850 -0.00044 0.00000 -0.00820 -0.00968 1.96882 A14 1.92208 -0.00054 0.00000 -0.00282 -0.00247 1.91962 A15 1.87819 0.00050 0.00000 0.00690 0.00845 1.88664 A16 1.91409 0.00094 0.00000 -0.00219 -0.00226 1.91183 A17 1.90940 -0.00027 0.00000 0.01547 0.01538 1.92478 A18 1.85731 -0.00019 0.00000 -0.00887 -0.00913 1.84818 A19 1.63932 0.00225 0.00000 -0.05074 -0.05087 1.58845 A20 1.71841 -0.00060 0.00000 0.00039 0.00068 1.71909 A21 1.71029 -0.00143 0.00000 0.00569 0.00543 1.71572 A22 2.03191 -0.00025 0.00000 0.00081 0.00046 2.03237 A23 2.10089 -0.00257 0.00000 0.00306 0.00245 2.10334 A24 2.07798 0.00271 0.00000 0.01367 0.01351 2.09149 A25 1.67056 -0.00035 0.00000 0.01176 0.01168 1.68224 A26 1.72214 -0.00098 0.00000 -0.03264 -0.03238 1.68976 A27 1.69878 0.00194 0.00000 -0.00636 -0.00677 1.69201 A28 2.02220 0.00106 0.00000 0.00013 -0.00009 2.02211 A29 2.07491 0.00034 0.00000 0.00919 0.00924 2.08415 A30 2.10382 -0.00166 0.00000 0.00255 0.00234 2.10616 A31 1.97701 0.00199 0.00000 0.01649 0.01579 1.99280 A32 1.92269 -0.00082 0.00000 -0.00190 -0.00161 1.92108 A33 1.90033 -0.00001 0.00000 -0.00456 -0.00442 1.89591 A34 1.92619 -0.00051 0.00000 -0.00130 -0.00161 1.92458 A35 1.87362 -0.00106 0.00000 -0.01141 -0.01070 1.86292 A36 1.85944 0.00033 0.00000 0.00150 0.00136 1.86080 A37 0.69499 0.00133 0.00000 0.00384 0.00608 0.70108 A38 2.11450 -0.00247 0.00000 -0.00048 -0.00004 2.11446 A39 2.05636 0.00198 0.00000 -0.00066 -0.00136 2.05500 A40 2.10108 0.00058 0.00000 0.00024 0.00051 2.10159 A41 2.06469 -0.00160 0.00000 0.00644 0.00533 2.07002 A42 2.10442 0.00131 0.00000 0.00355 0.00230 2.10672 A43 2.10740 0.00021 0.00000 -0.01925 -0.02003 2.08737 A44 2.35194 -0.00029 0.00000 -0.00187 -0.00213 2.34981 A45 1.91457 -0.00452 0.00000 -0.02093 -0.02042 1.89415 A46 2.01653 0.00482 0.00000 0.02292 0.02265 2.03918 A47 2.34774 -0.00016 0.00000 -0.00643 -0.00570 2.34204 A48 1.91534 -0.00426 0.00000 -0.02309 -0.02295 1.89239 A49 2.02000 0.00442 0.00000 0.02943 0.02854 2.04854 A50 0.96616 -0.00051 0.00000 0.03806 0.03659 1.00275 A51 1.87076 0.00579 0.00000 0.02357 0.02367 1.89443 D1 -0.00651 0.00172 0.00000 -0.04569 -0.04484 -0.05136 D2 1.76676 0.00149 0.00000 -0.00521 -0.00531 1.76144 D3 -1.86831 0.00126 0.00000 0.03020 0.02977 -1.83854 D4 -1.77772 0.00026 0.00000 -0.05767 -0.05658 -1.83430 D5 -0.00445 0.00004 0.00000 -0.01719 -0.01705 -0.02150 D6 2.64367 -0.00020 0.00000 0.01822 0.01803 2.66170 D7 1.85162 0.00118 0.00000 -0.08690 -0.08611 1.76551 D8 -2.65830 0.00095 0.00000 -0.04642 -0.04658 -2.70487 D9 -0.01018 0.00071 0.00000 -0.01101 -0.01150 -0.02168 D10 -1.09987 0.00117 0.00000 0.05410 0.05416 -1.04571 D11 3.13594 0.00034 0.00000 0.05758 0.05796 -3.08929 D12 0.99723 0.00181 0.00000 0.06476 0.06474 1.06197 D13 1.13352 0.00040 0.00000 0.07928 0.07919 1.21271 D14 -0.91386 -0.00043 0.00000 0.08276 0.08299 -0.83088 D15 -3.05257 0.00104 0.00000 0.08994 0.08977 -2.96280 D16 -3.04029 -0.00036 0.00000 0.06530 0.06455 -2.97574 D17 1.19552 -0.00119 0.00000 0.06878 0.06834 1.26386 D18 -0.94320 0.00028 0.00000 0.07595 0.07513 -0.86807 D19 3.11642 0.00005 0.00000 0.01583 0.01575 3.13218 D20 -0.00565 -0.00042 0.00000 0.00776 0.00803 0.00237 D21 -1.20510 -0.00047 0.00000 -0.01462 -0.01474 -1.21983 D22 1.95601 -0.00094 0.00000 -0.02270 -0.02246 1.93355 D23 0.42856 0.00106 0.00000 -0.02324 -0.02293 0.40564 D24 -2.69351 0.00059 0.00000 -0.03131 -0.03066 -2.72417 D25 1.11919 -0.00069 0.00000 0.05891 0.05871 1.17790 D26 -3.11396 -0.00058 0.00000 0.04949 0.04961 -3.06436 D27 -1.00011 0.00172 0.00000 0.06531 0.06531 -0.93480 D28 -1.11011 -0.00069 0.00000 0.04023 0.04003 -1.07008 D29 0.93992 -0.00059 0.00000 0.03081 0.03093 0.97086 D30 3.05378 0.00172 0.00000 0.04663 0.04664 3.10041 D31 3.06124 0.00024 0.00000 0.04440 0.04454 3.10578 D32 -1.17191 0.00034 0.00000 0.03498 0.03544 -1.13647 D33 0.94195 0.00264 0.00000 0.05080 0.05114 0.99309 D34 -3.13522 -0.00035 0.00000 0.00342 0.00393 -3.13129 D35 0.02304 -0.00087 0.00000 0.01078 0.01102 0.03406 D36 1.19781 0.00063 0.00000 0.02374 0.02477 1.22258 D37 -1.92711 0.00010 0.00000 0.03109 0.03186 -1.89525 D38 -0.45447 -0.00023 0.00000 0.03975 0.03971 -0.41476 D39 2.70379 -0.00076 0.00000 0.04711 0.04680 2.75059 D40 -1.24158 -0.00007 0.00000 -0.06280 -0.06152 -1.30310 D41 -3.01242 -0.00052 0.00000 -0.03695 -0.03619 -3.04861 D42 0.53237 -0.00087 0.00000 -0.08661 -0.08566 0.44671 D43 0.91011 0.00043 0.00000 -0.07372 -0.07317 0.83694 D44 -0.86073 -0.00002 0.00000 -0.04787 -0.04784 -0.90857 D45 2.68406 -0.00037 0.00000 -0.09753 -0.09732 2.58675 D46 2.92778 0.00019 0.00000 -0.08190 -0.08064 2.84714 D47 1.15693 -0.00026 0.00000 -0.05605 -0.05530 1.10163 D48 -1.58146 -0.00061 0.00000 -0.10571 -0.10478 -1.68624 D49 0.06535 -0.00060 0.00000 0.08046 0.08073 0.14608 D50 2.23228 -0.00045 0.00000 0.08941 0.08910 2.32138 D51 -2.01776 -0.00052 0.00000 0.08749 0.08728 -1.93048 D52 -2.09073 -0.00030 0.00000 0.09165 0.09242 -1.99831 D53 0.07619 -0.00014 0.00000 0.10060 0.10079 0.17698 D54 2.10934 -0.00021 0.00000 0.09869 0.09897 2.20831 D55 2.16152 -0.00045 0.00000 0.09472 0.09591 2.25743 D56 -1.95474 -0.00029 0.00000 0.10367 0.10429 -1.85045 D57 0.07841 -0.00036 0.00000 0.10176 0.10247 0.18088 D58 -0.30510 -0.00004 0.00000 -0.09025 -0.09063 -0.39573 D59 -2.46167 0.00035 0.00000 -0.09407 -0.09380 -2.55547 D60 1.75488 -0.00051 0.00000 -0.09464 -0.09402 1.66086 D61 1.14630 0.00058 0.00000 -0.04969 -0.04946 1.09684 D62 -1.87232 0.00126 0.00000 0.03663 0.03698 -1.83534 D63 -0.58765 -0.00058 0.00000 0.00612 0.00677 -0.58087 D64 2.67692 0.00010 0.00000 0.09243 0.09321 2.77013 D65 2.96763 -0.00022 0.00000 -0.04183 -0.04130 2.92634 D66 -0.05098 0.00046 0.00000 0.04448 0.04514 -0.00585 D67 1.14235 0.00083 0.00000 -0.03287 -0.03311 1.10924 D68 -1.02266 0.00084 0.00000 -0.04154 -0.04153 -1.06419 D69 -3.04246 0.00131 0.00000 -0.03622 -0.03635 -3.07880 D70 2.93180 -0.00024 0.00000 -0.06365 -0.06370 2.86810 D71 0.76679 -0.00023 0.00000 -0.07233 -0.07212 0.69467 D72 -1.25301 0.00024 0.00000 -0.06701 -0.06694 -1.31995 D73 -0.63155 -0.00130 0.00000 -0.03433 -0.03418 -0.66573 D74 -2.79657 -0.00128 0.00000 -0.04300 -0.04260 -2.83916 D75 1.46683 -0.00081 0.00000 -0.03768 -0.03742 1.42941 D76 1.85398 -0.00070 0.00000 -0.07011 -0.06969 1.78429 D77 -1.12767 -0.00137 0.00000 -0.06381 -0.06353 -1.19120 D78 -2.67164 0.00010 0.00000 -0.05796 -0.05786 -2.72951 D79 0.62989 -0.00057 0.00000 -0.05166 -0.05170 0.57819 D80 0.02801 -0.00031 0.00000 -0.02772 -0.02738 0.00063 D81 -2.95364 -0.00098 0.00000 -0.02142 -0.02122 -2.97486 D82 0.33953 0.00054 0.00000 -0.08901 -0.08956 0.24997 D83 -0.00694 0.00047 0.00000 0.05700 0.05712 0.05018 D84 3.01146 -0.00013 0.00000 -0.02780 -0.02672 2.98474 D85 -2.98987 0.00009 0.00000 0.06331 0.06329 -2.92659 D86 0.02853 -0.00051 0.00000 -0.02148 -0.02056 0.00797 D87 0.01992 -0.00005 0.00000 -0.00068 -0.00075 0.01917 D88 -3.10632 -0.00038 0.00000 -0.00684 -0.00670 -3.11302 D89 -0.65426 -0.00062 0.00000 -0.01687 -0.01717 -0.67143 D90 2.46992 -0.00013 0.00000 -0.02495 -0.02514 2.44478 D91 -0.02637 0.00051 0.00000 -0.00609 -0.00617 -0.03254 D92 3.12841 0.00013 0.00000 0.00000 -0.00017 3.12824 Item Value Threshold Converged? Maximum Force 0.013963 0.000450 NO RMS Force 0.002654 0.000300 NO Maximum Displacement 0.179898 0.001800 NO RMS Displacement 0.051369 0.001200 NO Predicted change in Energy=-1.177740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424291 0.746981 -1.047515 2 6 0 0.400116 -0.656471 -1.083426 3 6 0 -2.253693 -0.749255 -0.718195 4 6 0 -1.249127 -1.325840 0.215573 5 6 0 -1.260084 1.388007 0.193583 6 6 0 -2.327334 0.766304 -0.641404 7 1 0 -2.022028 -1.060833 -1.770797 8 1 0 -3.255588 -1.201261 -0.476423 9 1 0 -2.318049 1.204666 -1.673116 10 1 0 -3.311764 1.055528 -0.177504 11 1 0 -1.116074 2.470125 0.060255 12 1 0 -1.080538 -2.414558 0.145289 13 6 0 -0.859190 0.763536 1.353814 14 1 0 -0.388553 1.329046 2.170543 15 6 0 -0.881445 -0.635950 1.381830 16 1 0 -0.430052 -1.170507 2.233129 17 1 0 0.089530 1.441521 -1.819921 18 1 0 0.019780 -1.280717 -1.894776 19 6 0 1.522492 1.140905 -0.119464 20 6 0 1.498150 -1.144214 -0.205509 21 8 0 1.979313 2.205349 0.265889 22 8 0 1.913637 -2.251893 0.104269 23 8 0 2.131647 -0.029405 0.375753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404120 0.000000 3 C 3.085251 2.680430 0.000000 4 C 2.948272 2.203510 1.487792 0.000000 5 C 2.188232 2.926928 2.527150 2.713958 0.000000 6 C 2.781500 3.107838 1.519289 2.504796 1.490886 7 H 3.126629 2.550053 1.121927 2.147853 3.230505 8 H 4.202773 3.745587 1.125413 2.126091 3.336952 9 H 2.849787 3.346638 2.175735 3.333646 2.153478 10 H 3.848406 4.186847 2.160810 3.174884 2.111312 11 H 2.563026 3.658202 3.502080 3.801470 1.099770 12 H 3.699003 2.606328 2.212494 1.103933 3.807108 13 C 2.722863 3.089080 2.919999 2.411044 1.377250 14 H 3.369779 3.892633 4.017821 3.407479 2.161346 15 C 3.085315 2.778545 2.511177 1.404028 2.377331 16 H 3.894777 3.457304 3.494772 2.183013 3.375603 17 H 1.091358 2.245097 3.391754 3.686939 2.424565 18 H 2.234511 1.092074 2.614473 2.462870 3.622344 19 C 1.490805 2.327985 4.265062 3.725446 2.811011 20 C 2.332117 1.488056 3.807252 2.785288 3.765538 21 O 2.503988 3.536174 5.255135 4.784835 3.341701 22 O 3.540904 2.499347 4.505664 3.297429 4.830047 23 O 2.354470 2.349599 4.576692 3.624366 3.680500 6 7 8 9 10 6 C 0.000000 7 H 2.169601 0.000000 8 H 2.181785 1.793542 0.000000 9 H 1.121016 2.286844 2.845968 0.000000 10 H 1.126036 2.946351 2.277192 1.801823 0.000000 11 H 2.205103 4.079358 4.283061 2.459818 2.622721 12 H 3.505890 2.527916 2.566993 4.235187 4.138122 13 C 2.477166 3.800488 3.599016 3.388978 2.906082 14 H 3.461589 4.890187 4.650674 4.302574 3.759428 15 C 2.854888 3.379425 3.067448 3.845048 3.346501 16 H 3.951437 4.310202 3.914879 4.946183 4.366995 17 H 2.772372 3.274579 4.469798 2.423652 3.796752 18 H 3.357108 2.057352 3.570163 3.419313 4.416587 19 C 3.903063 4.487558 5.333217 4.143387 4.835358 20 C 4.298187 3.853406 4.761793 4.715346 5.289132 21 O 4.630468 5.552185 6.289690 4.819588 5.432695 22 O 5.258457 4.519287 5.306780 5.745787 6.190577 23 O 4.642227 4.787958 5.578687 5.051791 5.577982 11 12 13 14 15 11 H 0.000000 12 H 4.885552 0.000000 13 C 2.156787 3.407316 0.000000 14 H 2.506924 4.312199 1.099248 0.000000 15 C 3.383683 2.175343 1.399943 2.173987 0.000000 16 H 4.294905 2.515924 2.167458 2.500680 1.101915 17 H 2.458977 4.483353 3.381173 4.020575 3.938260 18 H 4.379625 2.580341 3.937625 4.848135 3.458913 19 C 2.959925 4.414428 2.825838 2.988581 3.345147 20 C 4.468585 2.895940 3.409993 3.914370 2.905246 21 O 3.113489 5.542632 3.364447 3.162658 4.183568 22 O 5.610574 2.998871 4.282843 4.732091 3.472164 23 O 4.110338 4.007518 3.245067 3.379063 3.234009 16 17 18 19 20 16 H 0.000000 17 H 4.849729 0.000000 18 H 4.153804 2.724160 0.000000 19 C 3.832720 2.243949 3.357697 0.000000 20 C 3.108957 3.358060 2.248963 2.286869 0.000000 21 O 4.590367 2.916387 4.545425 1.220746 3.416622 22 O 3.345791 4.546557 2.919941 3.422591 1.222924 23 O 3.363667 3.339888 3.343810 1.409232 1.407830 21 22 23 21 O 0.000000 22 O 4.460654 0.000000 23 O 2.242632 2.249597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294183 -0.686697 -1.089570 2 6 0 -0.288476 0.717107 -1.060364 3 6 0 2.332437 0.824098 -0.508934 4 6 0 1.257852 1.345261 0.378298 5 6 0 1.310636 -1.364380 0.234687 6 6 0 2.423174 -0.692422 -0.495704 7 1 0 2.168757 1.181065 -1.559888 8 1 0 3.308602 1.276213 -0.178407 9 1 0 2.491048 -1.082900 -1.544320 10 1 0 3.377734 -0.991129 0.021545 11 1 0 1.192195 -2.440827 0.043043 12 1 0 1.078302 2.434009 0.345736 13 6 0 0.822028 -0.798729 1.391458 14 1 0 0.305052 -1.406720 2.147388 15 6 0 0.821504 0.598148 1.484062 16 1 0 0.305002 1.087615 2.325409 17 1 0 0.102952 -1.340968 -1.867565 18 1 0 0.137180 1.382461 -1.814518 19 6 0 -1.447352 -1.135782 -0.258291 20 6 0 -1.451155 1.151005 -0.239256 21 8 0 -1.913602 -2.222121 0.046174 22 8 0 -1.903294 2.238298 0.090755 23 8 0 -2.106307 0.003264 0.245979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2429305 0.8758098 0.6622421 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4861560687 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.497742024389E-01 A.U. after 15 cycles Convg = 0.4550D-08 -V/T = 0.9989 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 0.003801981 -0.005922535 -0.000951271 2 6 0.006335880 0.006103498 -0.003707504 3 6 0.001277573 -0.000774553 0.000291109 4 6 0.000608665 0.006178445 0.018668344 5 6 -0.010000089 0.007773609 -0.006686189 6 6 -0.001653640 0.002138536 -0.001382016 7 1 -0.001467830 -0.001096110 -0.001272994 8 1 -0.000343245 0.001584832 0.001080447 9 1 0.000704919 -0.000062257 -0.000635518 10 1 -0.000774527 0.000847757 -0.000142352 11 1 0.000830033 0.001962447 -0.000162252 12 1 0.000452213 0.001873984 0.000061920 13 6 0.002090940 -0.003419936 0.005838427 14 1 0.000698269 0.000162331 0.001264488 15 6 -0.000182368 -0.015552447 -0.014994652 16 1 -0.001187173 -0.000575891 -0.001086053 17 1 -0.002951734 -0.000989904 -0.000037862 18 1 -0.000865814 -0.000337472 0.000941891 19 6 -0.000938456 -0.001784607 -0.001345604 20 6 -0.003299924 -0.002138249 0.002107370 21 8 0.000389716 -0.002313411 0.000191486 22 8 0.000607021 0.006793439 -0.000900696 23 8 0.005867589 -0.000451508 0.002859480 ------------------------------------------------------------------- Cartesian Forces: Max 0.018668344 RMS 0.004535602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018459440 RMS 0.002185374 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.06150 0.00074 0.00297 0.01420 0.01635 Eigenvalues --- 0.01672 0.01774 0.02015 0.02376 0.02689 Eigenvalues --- 0.02880 0.03227 0.03476 0.03524 0.03861 Eigenvalues --- 0.04216 0.04486 0.04821 0.05185 0.05300 Eigenvalues --- 0.05706 0.06321 0.07290 0.07406 0.07588 Eigenvalues --- 0.07873 0.08508 0.08821 0.09655 0.10626 Eigenvalues --- 0.10864 0.12501 0.13332 0.14322 0.15550 Eigenvalues --- 0.15852 0.16244 0.19858 0.22409 0.24938 Eigenvalues --- 0.25598 0.26782 0.28029 0.30135 0.31438 Eigenvalues --- 0.31464 0.31639 0.31645 0.31697 0.31750 Eigenvalues --- 0.31763 0.33140 0.34367 0.34429 0.36338 Eigenvalues --- 0.40513 0.44843 0.47308 0.48502 0.59120 Eigenvalues --- 0.68554 0.91902 0.980951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D39 1 0.51912 0.49762 0.19579 -0.17020 0.15656 D24 D8 D6 D79 D73 1 -0.14651 -0.14355 0.12707 -0.12658 0.12633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08698 -0.12568 0.00790 -0.06150 2 R2 -0.40629 0.49762 -0.00124 0.00074 3 R3 0.01526 -0.01127 0.00193 0.00297 4 R4 0.01109 0.00351 0.00017 0.01420 5 R5 -0.37837 0.51912 0.00036 0.01635 6 R6 0.01494 -0.01341 -0.00020 0.01672 7 R7 0.01279 -0.00284 -0.00044 0.01774 8 R8 0.02295 0.00930 0.00038 0.02015 9 R9 0.00204 0.00672 -0.00134 0.02376 10 R10 -0.00150 0.00353 -0.00012 0.02689 11 R11 0.00511 0.00430 -0.00075 0.02880 12 R12 0.00732 -0.00582 0.00027 0.03227 13 R13 0.05659 -0.12135 0.00013 0.03476 14 R14 0.02199 -0.00306 -0.00091 0.03524 15 R15 0.00931 0.00349 -0.00070 0.03861 16 R16 0.05681 -0.04388 0.00020 0.04216 17 R17 -0.00106 0.00358 0.00064 0.04486 18 R18 -0.00348 0.00142 -0.00081 0.04821 19 R19 0.13906 0.07834 0.00066 0.05185 20 R20 -0.00292 0.00762 0.00066 0.05300 21 R21 -0.03457 0.08403 -0.00053 0.05706 22 R22 -0.00419 0.00090 -0.00037 0.06321 23 R23 -0.00030 -0.01704 0.00009 0.07290 24 R24 -0.01050 -0.02122 0.00006 0.07406 25 R25 0.00336 -0.01076 0.00109 0.07588 26 R26 -0.00912 -0.01711 0.00187 0.07873 27 A1 0.04550 -0.02288 0.00139 0.08508 28 A2 -0.07763 0.04749 -0.00132 0.08821 29 A3 -0.02025 0.01791 -0.00070 0.09655 30 A4 0.05880 -0.04917 -0.00088 0.10626 31 A5 0.07351 -0.05568 -0.00046 0.10864 32 A6 0.01945 -0.00868 0.00013 0.12501 33 A7 -0.02096 -0.00129 0.00241 0.13332 34 A8 -0.07488 0.04133 0.00131 0.14322 35 A9 -0.01673 0.00684 0.00026 0.15550 36 A10 0.09660 -0.06935 -0.00145 0.15852 37 A11 0.09155 -0.06425 -0.00391 0.16244 38 A12 0.01681 0.01404 0.00301 0.19858 39 A13 -0.01748 0.01933 -0.00061 0.22409 40 A14 -0.03066 0.00839 -0.00015 0.24938 41 A15 0.00100 -0.01010 0.00145 0.25598 42 A16 0.00813 -0.00119 0.00488 0.26782 43 A17 -0.01076 -0.01185 -0.00216 0.28029 44 A18 0.05400 -0.00631 0.00173 0.30135 45 A19 0.07493 -0.06660 0.00232 0.31438 46 A20 0.04377 -0.03814 0.00008 0.31464 47 A21 0.04955 -0.04284 -0.00070 0.31639 48 A22 -0.00323 0.00104 0.00076 0.31645 49 A23 -0.03691 0.03746 0.00124 0.31697 50 A24 -0.01955 0.01393 0.00015 0.31750 51 A25 0.04045 -0.05045 0.00098 0.31763 52 A26 0.06767 -0.04657 -0.01736 0.33140 53 A27 0.04797 -0.04859 0.00054 0.34367 54 A28 -0.00587 0.00680 -0.00306 0.34429 55 A29 -0.03662 0.03065 -0.01314 0.36338 56 A30 -0.01956 0.02041 0.00241 0.40513 57 A31 -0.00714 0.00918 -0.00402 0.44843 58 A32 -0.00349 0.00714 0.00771 0.47308 59 A33 0.00604 -0.01050 -0.00340 0.48502 60 A34 -0.00759 0.00655 -0.00286 0.59120 61 A35 0.00690 -0.00683 0.00094 0.68554 62 A36 0.00691 -0.00757 -0.00685 0.91902 63 A37 0.01316 -0.03706 -0.00364 0.98095 64 A38 -0.00457 0.01350 0.000001000.00000 65 A39 -0.01977 0.01661 0.000001000.00000 66 A40 0.03049 -0.03603 0.000001000.00000 67 A41 -0.01020 0.01713 0.000001000.00000 68 A42 -0.00719 0.00356 0.000001000.00000 69 A43 0.02731 -0.03287 0.000001000.00000 70 A44 -0.00972 0.00393 0.000001000.00000 71 A45 0.01713 -0.00806 0.000001000.00000 72 A46 -0.00737 0.00450 0.000001000.00000 73 A47 0.00341 -0.00239 0.000001000.00000 74 A48 0.01388 0.00045 0.000001000.00000 75 A49 -0.01701 0.00119 0.000001000.00000 76 A50 -0.04929 0.04482 0.000001000.00000 77 A51 0.00657 -0.01787 0.000001000.00000 78 D1 0.00518 -0.00602 0.000001000.00000 79 D2 0.07939 -0.07940 0.000001000.00000 80 D3 -0.08253 0.06372 0.000001000.00000 81 D4 -0.07614 0.05733 0.000001000.00000 82 D5 -0.00193 -0.01605 0.000001000.00000 83 D6 -0.16385 0.12707 0.000001000.00000 84 D7 0.09723 -0.07017 0.000001000.00000 85 D8 0.17144 -0.14355 0.000001000.00000 86 D9 0.00952 -0.00043 0.000001000.00000 87 D10 0.00339 -0.00720 0.000001000.00000 88 D11 -0.01098 0.00419 0.000001000.00000 89 D12 -0.01608 0.00393 0.000001000.00000 90 D13 -0.04705 0.01975 0.000001000.00000 91 D14 -0.06142 0.03114 0.000001000.00000 92 D15 -0.06652 0.03088 0.000001000.00000 93 D16 -0.01468 0.00067 0.000001000.00000 94 D17 -0.02905 0.01206 0.000001000.00000 95 D18 -0.03415 0.01180 0.000001000.00000 96 D19 0.00415 0.02814 0.000001000.00000 97 D20 -0.00015 -0.01417 0.000001000.00000 98 D21 0.07576 -0.01293 0.000001000.00000 99 D22 0.07146 -0.05524 0.000001000.00000 100 D23 0.19049 -0.10420 0.000001000.00000 101 D24 0.18619 -0.14651 0.000001000.00000 102 D25 -0.01707 0.01309 0.000001000.00000 103 D26 -0.00293 -0.00126 0.000001000.00000 104 D27 0.00151 -0.00828 0.000001000.00000 105 D28 0.02978 -0.00289 0.000001000.00000 106 D29 0.04392 -0.01724 0.000001000.00000 107 D30 0.04836 -0.02426 0.000001000.00000 108 D31 -0.00537 -0.00407 0.000001000.00000 109 D32 0.00877 -0.01842 0.000001000.00000 110 D33 0.01321 -0.02545 0.000001000.00000 111 D34 -0.00095 -0.02629 0.000001000.00000 112 D35 -0.01543 0.01512 0.000001000.00000 113 D36 -0.00894 -0.00237 0.000001000.00000 114 D37 -0.02343 0.03904 0.000001000.00000 115 D38 -0.17915 0.11515 0.000001000.00000 116 D39 -0.19363 0.15656 0.000001000.00000 117 D40 0.05357 -0.03215 0.000001000.00000 118 D41 -0.03327 0.04437 0.000001000.00000 119 D42 0.15194 -0.11759 0.000001000.00000 120 D43 0.02938 -0.01399 0.000001000.00000 121 D44 -0.05747 0.06253 0.000001000.00000 122 D45 0.12775 -0.09943 0.000001000.00000 123 D46 0.07787 -0.02264 0.000001000.00000 124 D47 -0.00898 0.05388 0.000001000.00000 125 D48 0.17624 -0.10808 0.000001000.00000 126 D49 -0.04196 0.00556 0.000001000.00000 127 D50 -0.06022 0.02689 0.000001000.00000 128 D51 -0.05039 0.01574 0.000001000.00000 129 D52 0.00374 -0.01779 0.000001000.00000 130 D53 -0.01452 0.00353 0.000001000.00000 131 D54 -0.00469 -0.00762 0.000001000.00000 132 D55 -0.06028 -0.00261 0.000001000.00000 133 D56 -0.07854 0.01871 0.000001000.00000 134 D57 -0.06871 0.00756 0.000001000.00000 135 D58 0.07790 -0.05036 0.000001000.00000 136 D59 0.10586 -0.06012 0.000001000.00000 137 D60 0.07082 -0.04888 0.000001000.00000 138 D61 -0.02164 0.02906 0.000001000.00000 139 D62 -0.07868 0.09904 0.000001000.00000 140 D63 -0.13243 0.12581 0.000001000.00000 141 D64 -0.18946 0.19579 0.000001000.00000 142 D65 0.05592 -0.03924 0.000001000.00000 143 D66 -0.00112 0.03074 0.000001000.00000 144 D67 -0.02361 0.04630 0.000001000.00000 145 D68 -0.00749 0.02461 0.000001000.00000 146 D69 -0.01560 0.03399 0.000001000.00000 147 D70 0.07248 -0.03090 0.000001000.00000 148 D71 0.08860 -0.05258 0.000001000.00000 149 D72 0.08049 -0.04321 0.000001000.00000 150 D73 -0.09555 0.12633 0.000001000.00000 151 D74 -0.07943 0.10464 0.000001000.00000 152 D75 -0.08754 0.11402 0.000001000.00000 153 D76 0.10347 -0.08920 0.000001000.00000 154 D77 0.05881 -0.04559 0.000001000.00000 155 D78 0.17095 -0.17020 0.000001000.00000 156 D79 0.12629 -0.12658 0.000001000.00000 157 D80 -0.00247 -0.00819 0.000001000.00000 158 D81 -0.04714 0.03542 0.000001000.00000 159 D82 0.12787 -0.07977 0.000001000.00000 160 D83 -0.01544 0.00521 0.000001000.00000 161 D84 0.03677 -0.05959 0.000001000.00000 162 D85 -0.05632 0.04360 0.000001000.00000 163 D86 -0.00411 -0.02119 0.000001000.00000 164 D87 -0.00956 0.02366 0.000001000.00000 165 D88 -0.01294 -0.01009 0.000001000.00000 166 D89 0.04203 -0.04465 0.000001000.00000 167 D90 0.05784 -0.08891 0.000001000.00000 168 D91 0.01488 -0.02353 0.000001000.00000 169 D92 0.00295 0.00996 0.000001000.00000 RFO step: Lambda0=9.974166688D-04 Lambda=-3.31140742D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03812852 RMS(Int)= 0.00065611 Iteration 2 RMS(Cart)= 0.00080131 RMS(Int)= 0.00032638 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00032638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65340 -0.00552 0.00000 0.00609 0.00653 2.65993 R2 4.13516 0.00396 0.00000 -0.04377 -0.04359 4.09157 R3 2.06237 0.00030 0.00000 0.00242 0.00242 2.06479 R4 2.81721 0.00168 0.00000 -0.00003 0.00001 2.81722 R5 4.16403 0.00430 0.00000 -0.05990 -0.05906 4.10497 R6 2.06372 -0.00021 0.00000 0.00114 0.00114 2.06486 R7 2.81202 0.00044 0.00000 0.00069 0.00156 2.81357 R8 2.81152 0.00295 0.00000 0.00380 0.00435 2.81587 R9 2.87104 0.00206 0.00000 0.00611 0.00586 2.87690 R10 2.12014 0.00120 0.00000 0.00150 0.00150 2.12164 R11 2.12672 -0.00072 0.00000 -0.00121 -0.00025 2.12647 R12 2.08613 -0.00178 0.00000 -0.00289 -0.00289 2.08324 R13 2.65323 -0.01846 0.00000 -0.02138 -0.02140 2.63182 R14 2.81737 -0.00042 0.00000 0.00036 0.00038 2.81774 R15 2.07826 0.00206 0.00000 0.00421 0.00421 2.08247 R16 2.60263 0.00937 0.00000 0.02828 0.02827 2.63090 R17 2.11841 0.00057 0.00000 0.00156 0.00156 2.11997 R18 2.12790 0.00084 0.00000 0.00100 0.00100 2.12889 R19 10.02836 0.00078 0.00000 0.17000 0.16892 10.19728 R20 2.07728 0.00132 0.00000 0.00206 0.00206 2.07934 R21 2.64551 0.00444 0.00000 -0.00368 -0.00371 2.64180 R22 2.08232 -0.00105 0.00000 -0.00210 -0.00210 2.08022 R23 2.30688 -0.00181 0.00000 0.00018 0.00018 2.30706 R24 2.66306 -0.00048 0.00000 0.00024 0.00009 2.66315 R25 2.31099 -0.00652 0.00000 -0.00406 -0.00357 2.30742 R26 2.66041 -0.00072 0.00000 0.00264 0.00251 2.66292 A1 1.86926 0.00043 0.00000 0.01230 0.01219 1.88145 A2 2.23029 0.00021 0.00000 -0.01972 -0.01966 2.21063 A3 1.86786 -0.00135 0.00000 -0.00185 -0.00199 1.86587 A4 1.54967 -0.00195 0.00000 -0.00407 -0.00405 1.54562 A5 1.70778 0.00219 0.00000 0.02193 0.02195 1.72973 A6 2.09253 0.00109 0.00000 0.00958 0.00923 2.10176 A7 1.87700 0.00050 0.00000 -0.00436 -0.00525 1.87174 A8 2.20973 -0.00033 0.00000 -0.00415 -0.00417 2.20556 A9 1.87530 0.00003 0.00000 -0.00438 -0.00468 1.87062 A10 1.57446 -0.00038 0.00000 -0.01782 -0.01783 1.55663 A11 1.67591 -0.00043 0.00000 0.04794 0.04899 1.72490 A12 2.10360 0.00047 0.00000 -0.00044 -0.00047 2.10313 A13 1.96882 0.00204 0.00000 0.01053 0.00978 1.97860 A14 1.91962 -0.00008 0.00000 0.00023 0.00014 1.91976 A15 1.88664 -0.00090 0.00000 -0.00774 -0.00668 1.87996 A16 1.91183 -0.00068 0.00000 0.00540 0.00547 1.91730 A17 1.92478 -0.00061 0.00000 -0.01269 -0.01276 1.91202 A18 1.84818 0.00010 0.00000 0.00361 0.00336 1.85154 A19 1.58845 -0.00021 0.00000 0.04019 0.04003 1.62848 A20 1.71909 0.00012 0.00000 -0.00303 -0.00276 1.71633 A21 1.71572 0.00012 0.00000 -0.01346 -0.01361 1.70210 A22 2.03237 -0.00011 0.00000 -0.00288 -0.00303 2.02934 A23 2.10334 0.00215 0.00000 -0.00313 -0.00319 2.10015 A24 2.09149 -0.00200 0.00000 -0.00201 -0.00209 2.08940 A25 1.68224 0.00220 0.00000 -0.00818 -0.00849 1.67375 A26 1.68976 0.00046 0.00000 0.01476 0.01494 1.70471 A27 1.69201 -0.00358 0.00000 -0.00094 -0.00095 1.69105 A28 2.02211 -0.00003 0.00000 0.00603 0.00597 2.02808 A29 2.08415 -0.00127 0.00000 -0.00235 -0.00222 2.08193 A30 2.10616 0.00173 0.00000 -0.00590 -0.00594 2.10022 A31 1.99280 -0.00290 0.00000 -0.00936 -0.00976 1.98304 A32 1.92108 0.00115 0.00000 0.00033 0.00041 1.92148 A33 1.89591 0.00077 0.00000 0.00519 0.00535 1.90126 A34 1.92458 0.00066 0.00000 0.00060 0.00051 1.92509 A35 1.86292 0.00090 0.00000 0.00490 0.00524 1.86816 A36 1.86080 -0.00043 0.00000 -0.00090 -0.00096 1.85984 A37 0.70108 -0.00017 0.00000 -0.00869 -0.00733 0.69374 A38 2.11446 0.00134 0.00000 -0.00448 -0.00435 2.11011 A39 2.05500 -0.00142 0.00000 0.00427 0.00403 2.05903 A40 2.10159 0.00000 0.00000 -0.00009 0.00002 2.10161 A41 2.07002 0.00189 0.00000 -0.00322 -0.00362 2.06640 A42 2.10672 -0.00212 0.00000 -0.00192 -0.00197 2.10475 A43 2.08737 0.00039 0.00000 0.01089 0.01092 2.09830 A44 2.34981 0.00013 0.00000 0.00061 0.00050 2.35031 A45 1.89415 0.00319 0.00000 0.00745 0.00766 1.90181 A46 2.03918 -0.00333 0.00000 -0.00809 -0.00820 2.03097 A47 2.34204 0.00103 0.00000 0.00713 0.00750 2.34954 A48 1.89239 0.00297 0.00000 0.00831 0.00816 1.90055 A49 2.04854 -0.00398 0.00000 -0.01492 -0.01544 2.03309 A50 1.00275 0.00008 0.00000 -0.02959 -0.03028 0.97247 A51 1.89443 -0.00482 0.00000 -0.00869 -0.00861 1.88581 D1 -0.05136 -0.00179 0.00000 0.04129 0.04168 -0.00968 D2 1.76144 -0.00205 0.00000 0.01152 0.01140 1.77285 D3 -1.83854 -0.00151 0.00000 -0.00894 -0.00928 -1.84783 D4 -1.83430 0.00038 0.00000 0.04573 0.04635 -1.78795 D5 -0.02150 0.00012 0.00000 0.01595 0.01607 -0.00542 D6 2.66170 0.00066 0.00000 -0.00451 -0.00461 2.65709 D7 1.76551 0.00029 0.00000 0.06990 0.07037 1.83587 D8 -2.70487 0.00003 0.00000 0.04013 0.04009 -2.66479 D9 -0.02168 0.00057 0.00000 0.01967 0.01940 -0.00228 D10 -1.04571 -0.00010 0.00000 -0.04391 -0.04396 -1.08967 D11 -3.08929 -0.00057 0.00000 -0.05128 -0.05119 -3.14048 D12 1.06197 -0.00167 0.00000 -0.04822 -0.04817 1.01379 D13 1.21271 -0.00052 0.00000 -0.06379 -0.06387 1.14884 D14 -0.83088 -0.00100 0.00000 -0.07116 -0.07109 -0.90197 D15 -2.96280 -0.00209 0.00000 -0.06810 -0.06808 -3.03088 D16 -2.97574 0.00042 0.00000 -0.05349 -0.05384 -3.02958 D17 1.26386 -0.00005 0.00000 -0.06086 -0.06107 1.20280 D18 -0.86807 -0.00115 0.00000 -0.05780 -0.05805 -0.92612 D19 3.13218 -0.00043 0.00000 -0.01278 -0.01282 3.11935 D20 0.00237 -0.00023 0.00000 -0.00897 -0.00882 -0.00645 D21 -1.21983 0.00051 0.00000 0.00831 0.00827 -1.21156 D22 1.93355 0.00070 0.00000 0.01213 0.01227 1.94582 D23 0.40564 -0.00030 0.00000 0.01798 0.01819 0.42383 D24 -2.72417 -0.00011 0.00000 0.02180 0.02220 -2.70197 D25 1.17790 -0.00022 0.00000 -0.05150 -0.05154 1.12636 D26 -3.06436 -0.00036 0.00000 -0.04762 -0.04752 -3.11188 D27 -0.93480 -0.00238 0.00000 -0.05412 -0.05395 -0.98875 D28 -1.07008 0.00017 0.00000 -0.03860 -0.03872 -1.10879 D29 0.97086 0.00003 0.00000 -0.03472 -0.03470 0.93615 D30 3.10041 -0.00199 0.00000 -0.04123 -0.04114 3.05928 D31 3.10578 -0.00023 0.00000 -0.03914 -0.03909 3.06669 D32 -1.13647 -0.00037 0.00000 -0.03526 -0.03508 -1.17155 D33 0.99309 -0.00239 0.00000 -0.04177 -0.04151 0.95158 D34 -3.13129 0.00029 0.00000 0.00386 0.00420 -3.12709 D35 0.03406 -0.00062 0.00000 -0.02391 -0.02377 0.01029 D36 1.22258 -0.00009 0.00000 -0.00843 -0.00771 1.21487 D37 -1.89525 -0.00100 0.00000 -0.03620 -0.03568 -1.93093 D38 -0.41476 0.00054 0.00000 -0.01619 -0.01610 -0.43086 D39 2.75059 -0.00037 0.00000 -0.04396 -0.04407 2.70652 D40 -1.30310 0.00049 0.00000 0.04514 0.04576 -1.25734 D41 -3.04861 0.00047 0.00000 0.02841 0.02880 -3.01981 D42 0.44671 0.00077 0.00000 0.05324 0.05357 0.50027 D43 0.83694 0.00098 0.00000 0.05965 0.05992 0.89686 D44 -0.90857 0.00096 0.00000 0.04293 0.04296 -0.86561 D45 2.58675 0.00126 0.00000 0.06775 0.06772 2.65447 D46 2.84714 0.00056 0.00000 0.05977 0.06028 2.90742 D47 1.10163 0.00054 0.00000 0.04305 0.04332 1.14495 D48 -1.68624 0.00084 0.00000 0.06787 0.06809 -1.61815 D49 0.14608 0.00039 0.00000 -0.05802 -0.05805 0.08803 D50 2.32138 -0.00001 0.00000 -0.06402 -0.06435 2.25703 D51 -1.93048 0.00056 0.00000 -0.06192 -0.06219 -1.99267 D52 -1.99831 -0.00042 0.00000 -0.06956 -0.06920 -2.06751 D53 0.17698 -0.00082 0.00000 -0.07556 -0.07550 0.10148 D54 2.20831 -0.00025 0.00000 -0.07346 -0.07335 2.13497 D55 2.25743 0.00020 0.00000 -0.06978 -0.06907 2.18837 D56 -1.85045 -0.00020 0.00000 -0.07578 -0.07537 -1.92582 D57 0.18088 0.00037 0.00000 -0.07368 -0.07321 0.10766 D58 -0.39573 0.00113 0.00000 0.07012 0.07035 -0.32538 D59 -2.55547 -0.00042 0.00000 0.07028 0.07066 -2.48481 D60 1.66086 0.00064 0.00000 0.06844 0.06895 1.72981 D61 1.09684 0.00097 0.00000 0.03415 0.03405 1.13089 D62 -1.83534 0.00002 0.00000 0.00167 0.00158 -1.83376 D63 -0.58087 0.00069 0.00000 -0.00442 -0.00418 -0.58505 D64 2.77013 -0.00026 0.00000 -0.03689 -0.03665 2.73348 D65 2.92634 0.00059 0.00000 0.02143 0.02163 2.94797 D66 -0.00585 -0.00036 0.00000 -0.01105 -0.01084 -0.01668 D67 1.10924 -0.00108 0.00000 0.02807 0.02787 1.13711 D68 -1.06419 -0.00094 0.00000 0.03424 0.03426 -1.02993 D69 -3.07880 -0.00126 0.00000 0.03229 0.03223 -3.04657 D70 2.86810 0.00056 0.00000 0.04178 0.04161 2.90971 D71 0.69467 0.00070 0.00000 0.04795 0.04799 0.74266 D72 -1.31995 0.00038 0.00000 0.04600 0.04597 -1.27397 D73 -0.66573 0.00209 0.00000 0.03461 0.03454 -0.63119 D74 -2.83916 0.00223 0.00000 0.04078 0.04093 -2.79824 D75 1.42941 0.00191 0.00000 0.03883 0.03890 1.46831 D76 1.78429 -0.00037 0.00000 0.02790 0.02810 1.81239 D77 -1.19120 0.00019 0.00000 0.02995 0.03012 -1.16108 D78 -2.72951 -0.00024 0.00000 0.01719 0.01707 -2.71244 D79 0.57819 0.00032 0.00000 0.01924 0.01909 0.59728 D80 0.00063 0.00092 0.00000 0.01243 0.01246 0.01308 D81 -2.97486 0.00148 0.00000 0.01448 0.01448 -2.96039 D82 0.24997 0.00041 0.00000 0.06641 0.06627 0.31624 D83 0.05018 -0.00049 0.00000 -0.02918 -0.02919 0.02100 D84 2.98474 0.00014 0.00000 0.00138 0.00158 2.98632 D85 -2.92659 -0.00007 0.00000 -0.02670 -0.02674 -2.95333 D86 0.00797 0.00056 0.00000 0.00386 0.00403 0.01200 D87 0.01917 -0.00024 0.00000 -0.00627 -0.00626 0.01291 D88 -3.11302 -0.00010 0.00000 -0.00327 -0.00312 -3.11614 D89 -0.67143 -0.00074 0.00000 -0.00106 -0.00095 -0.67238 D90 2.44478 0.00032 0.00000 0.02888 0.02889 2.47366 D91 -0.03254 0.00058 0.00000 0.01828 0.01822 -0.01432 D92 3.12824 -0.00021 0.00000 -0.00442 -0.00432 3.12392 Item Value Threshold Converged? Maximum Force 0.018459 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 0.142758 0.001800 NO RMS Displacement 0.038268 0.001200 NO Predicted change in Energy=-1.485458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406326 0.736183 -1.028681 2 6 0 0.406617 -0.671302 -1.044596 3 6 0 -2.276496 -0.734129 -0.714066 4 6 0 -1.253907 -1.329580 0.191541 5 6 0 -1.255863 1.383860 0.198340 6 6 0 -2.320387 0.786597 -0.658050 7 1 0 -2.097573 -1.071783 -1.769758 8 1 0 -3.279276 -1.150909 -0.419144 9 1 0 -2.270150 1.212060 -1.694862 10 1 0 -3.310172 1.108085 -0.226640 11 1 0 -1.100594 2.469960 0.095002 12 1 0 -1.097781 -2.417271 0.102983 13 6 0 -0.869916 0.726091 1.363087 14 1 0 -0.417171 1.278214 2.200302 15 6 0 -0.882238 -0.671832 1.361518 16 1 0 -0.448326 -1.230742 2.204789 17 1 0 0.044323 1.397465 -1.819580 18 1 0 0.039170 -1.310239 -1.851247 19 6 0 1.530446 1.160007 -0.145936 20 6 0 1.529818 -1.120660 -0.176691 21 8 0 1.990271 2.236411 0.201008 22 8 0 1.982059 -2.207863 0.146404 23 8 0 2.176256 0.012443 0.356152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407575 0.000000 3 C 3.075440 2.704125 0.000000 4 C 2.917651 2.172258 1.490092 0.000000 5 C 2.165165 2.921032 2.521915 2.713449 0.000000 6 C 2.752248 3.116318 1.522390 2.517416 1.491086 7 H 3.176073 2.637653 1.122723 2.150563 3.257617 8 H 4.185249 3.769220 1.125279 2.122964 3.301597 9 H 2.798889 3.336912 2.179370 3.324334 2.154648 10 H 3.820201 4.201166 2.167907 3.216412 2.115856 11 H 2.557236 3.665774 3.507638 3.803857 1.101998 12 H 3.672502 2.574599 2.211313 1.102402 3.805612 13 C 2.710987 3.062546 2.902633 2.397030 1.392211 14 H 3.376134 3.874095 4.000020 3.396445 2.173113 15 C 3.058750 2.729567 2.501177 1.392701 2.391328 16 H 3.880019 3.406230 3.479733 2.170690 3.393243 17 H 1.092640 2.238673 3.339470 3.628607 2.400557 18 H 2.235902 1.092677 2.643367 2.417727 3.624374 19 C 1.490809 2.329007 4.289910 3.750274 2.816408 20 C 2.331520 1.488879 3.863444 2.815735 3.764742 21 O 2.504337 3.537553 5.278898 4.820899 3.356223 22 O 3.539939 2.502302 4.587765 3.353341 4.836043 23 O 2.360978 2.358225 4.640014 3.687023 3.699342 6 7 8 9 10 6 C 0.000000 7 H 2.176951 0.000000 8 H 2.174965 1.796341 0.000000 9 H 1.121839 2.291578 2.868696 0.000000 10 H 1.126563 2.933161 2.267392 1.802258 0.000000 11 H 2.211039 4.124953 4.256958 2.480683 2.615415 12 H 3.512649 2.513380 2.575890 4.216484 4.175100 13 C 2.488478 3.814998 3.536169 3.398216 2.937346 14 H 3.469019 4.909950 4.577530 4.313956 3.780006 15 C 2.876446 3.382586 3.024245 3.849261 3.403706 16 H 3.971160 4.306077 3.860786 4.949101 4.424039 17 H 2.704472 3.269157 4.416078 2.325235 3.724761 18 H 3.374603 2.151551 3.617787 3.423361 4.439113 19 C 3.902641 4.558531 5.343070 4.104438 4.841569 20 C 4.323587 3.962097 4.815296 4.710220 5.328724 21 O 4.628359 5.615917 6.294969 4.774390 5.436055 22 O 5.303298 4.648198 5.396169 5.759116 6.256387 23 O 4.674154 4.894961 5.631811 5.041454 5.625030 11 12 13 14 15 11 H 0.000000 12 H 4.887238 0.000000 13 C 2.168485 3.394188 0.000000 14 H 2.513884 4.303323 1.100339 0.000000 15 C 3.394495 2.162620 1.397978 2.173137 0.000000 16 H 4.309507 2.499446 2.171497 2.509154 1.100803 17 H 2.475219 4.421862 3.378750 4.048044 3.906391 18 H 4.401914 2.517378 3.912163 4.829430 3.402707 19 C 2.948966 4.445948 2.868304 3.051561 3.383651 20 C 4.459308 2.943415 3.397076 3.898135 2.895781 21 O 3.101488 5.585913 3.436882 3.272781 4.249231 22 O 5.602448 3.087256 4.268743 4.703992 3.469883 23 O 4.104307 4.084962 3.286696 3.424753 3.291409 16 17 18 19 20 16 H 0.000000 17 H 4.831742 0.000000 18 H 4.086000 2.707894 0.000000 19 C 3.893216 2.250785 3.351732 0.000000 20 C 3.097840 3.353615 2.249913 2.280874 0.000000 21 O 4.688607 2.928023 4.538421 1.220841 3.409486 22 O 3.331439 4.540739 2.927654 3.410567 1.221034 23 O 3.442585 3.346227 3.345031 1.409279 1.409158 21 22 23 21 O 0.000000 22 O 4.444617 0.000000 23 O 2.237117 2.238630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275893 -0.696919 -1.046229 2 6 0 -0.285110 0.710602 -1.038054 3 6 0 2.369352 0.783551 -0.527367 4 6 0 1.284246 1.356944 0.317700 5 6 0 1.305005 -1.356138 0.278207 6 6 0 2.420190 -0.737636 -0.494551 7 1 0 2.259092 1.138601 -1.586749 8 1 0 3.347162 1.201041 -0.158797 9 1 0 2.442478 -1.145139 -1.539523 10 1 0 3.381141 -1.060759 -0.003318 11 1 0 1.164714 -2.441161 0.146133 12 1 0 1.126680 2.445075 0.237490 13 6 0 0.837311 -0.721203 1.425539 14 1 0 0.333481 -1.290604 2.220954 15 6 0 0.839787 0.676581 1.448708 16 1 0 0.346454 1.218029 2.270427 17 1 0 0.142915 -1.342067 -1.822274 18 1 0 0.130955 1.365759 -1.807211 19 6 0 -1.453534 -1.142828 -0.248208 20 6 0 -1.467039 1.137991 -0.239842 21 8 0 -1.927895 -2.227862 0.048669 22 8 0 -1.947597 2.216656 0.070755 23 8 0 -2.139629 -0.008101 0.229009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2536502 0.8637202 0.6546506 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9078370426 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512342612997E-01 A.U. after 15 cycles Convg = 0.2854D-08 -V/T = 0.9989 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 0.001230898 -0.001200304 0.000733183 2 6 0.001286459 0.001408523 0.000002393 3 6 0.000199459 -0.000143361 -0.000391748 4 6 -0.001101632 -0.000104722 0.001572706 5 6 -0.002020059 0.000480929 0.000544530 6 6 -0.000069300 0.000316464 -0.000108229 7 1 -0.000412414 -0.000162261 -0.000264328 8 1 -0.000420722 0.000655101 0.000601840 9 1 0.000499761 -0.000232717 -0.000061339 10 1 -0.000125460 0.000194077 -0.000342916 11 1 0.000298184 0.000089907 0.000274886 12 1 0.000195199 0.000039005 -0.000442141 13 6 0.000135073 0.000262775 -0.000683758 14 1 0.000072861 0.000001252 0.000106036 15 6 0.000725904 -0.001424393 -0.001147997 16 1 -0.000011234 0.000022215 0.000009353 17 1 -0.000630508 -0.000497429 -0.000054166 18 1 -0.000066750 -0.000037914 0.000214944 19 6 0.000080996 -0.000251441 -0.000887941 20 6 -0.000413631 -0.000008031 0.000122269 21 8 -0.000216896 -0.000990130 0.000098927 22 8 0.000114829 0.001501604 -0.000116146 23 8 0.000648983 0.000080851 0.000219643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020059 RMS 0.000635598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001500901 RMS 0.000314392 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06988 0.00136 0.00307 0.01446 0.01653 Eigenvalues --- 0.01676 0.01773 0.02011 0.02397 0.02710 Eigenvalues --- 0.02848 0.03265 0.03463 0.03509 0.03920 Eigenvalues --- 0.04185 0.04513 0.04828 0.05177 0.05259 Eigenvalues --- 0.05741 0.06405 0.07257 0.07332 0.07458 Eigenvalues --- 0.07783 0.08433 0.08725 0.09611 0.10508 Eigenvalues --- 0.10718 0.12629 0.13451 0.14447 0.15601 Eigenvalues --- 0.15865 0.16174 0.19736 0.22451 0.24917 Eigenvalues --- 0.25616 0.26871 0.27980 0.30132 0.31442 Eigenvalues --- 0.31464 0.31639 0.31645 0.31696 0.31751 Eigenvalues --- 0.31761 0.33585 0.34366 0.34445 0.36684 Eigenvalues --- 0.40458 0.44829 0.47351 0.48647 0.59174 Eigenvalues --- 0.68548 0.91563 0.981701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D39 1 0.51884 0.49403 0.20466 -0.17840 0.14229 D24 D79 D8 R13 D73 1 -0.14110 -0.13321 -0.13306 -0.13272 0.13104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09053 -0.12846 0.00152 -0.06988 2 R2 -0.41339 0.49403 -0.00063 0.00136 3 R3 0.01567 -0.01046 0.00121 0.00307 4 R4 0.01169 0.00381 -0.00003 0.01446 5 R5 -0.38260 0.51884 0.00008 0.01653 6 R6 0.01567 -0.01338 -0.00003 0.01676 7 R7 0.01532 -0.00338 -0.00005 0.01773 8 R8 0.02615 0.00728 0.00002 0.02011 9 R9 -0.00006 0.00924 -0.00049 0.02397 10 R10 -0.00200 0.00456 -0.00002 0.02710 11 R11 0.00696 0.00274 -0.00022 0.02848 12 R12 0.00862 -0.00709 0.00022 0.03265 13 R13 0.06572 -0.13272 0.00031 0.03463 14 R14 0.02352 -0.00299 0.00003 0.03509 15 R15 0.00882 0.00520 -0.00004 0.03920 16 R16 0.05393 -0.03915 0.00025 0.04185 17 R17 -0.00154 0.00409 0.00023 0.04513 18 R18 -0.00400 0.00218 -0.00019 0.04828 19 R19 0.08464 0.10955 0.00028 0.05177 20 R20 -0.00368 0.00860 0.00000 0.05259 21 R21 -0.03532 0.08673 0.00008 0.05741 22 R22 -0.00392 0.00034 -0.00010 0.06405 23 R23 -0.00038 -0.01751 -0.00034 0.07257 24 R24 -0.01054 -0.02008 -0.00005 0.07332 25 R25 0.00539 -0.01311 0.00019 0.07458 26 R26 -0.00966 -0.01606 0.00016 0.07783 27 A1 0.04162 -0.02141 0.00021 0.08433 28 A2 -0.07645 0.04437 -0.00039 0.08725 29 A3 -0.02023 0.01657 -0.00038 0.09611 30 A4 0.06935 -0.04950 -0.00030 0.10508 31 A5 0.07077 -0.04799 0.00040 0.10718 32 A6 0.01020 -0.00420 -0.00038 0.12629 33 A7 -0.01729 -0.00184 0.00011 0.13451 34 A8 -0.07579 0.04082 -0.00006 0.14447 35 A9 -0.01674 0.00813 -0.00021 0.15601 36 A10 0.10495 -0.06825 0.00008 0.15865 37 A11 0.08442 -0.06296 -0.00035 0.16174 38 A12 0.01015 0.01560 0.00016 0.19736 39 A13 -0.02122 0.02330 -0.00037 0.22451 40 A14 -0.02840 0.00585 0.00028 0.24917 41 A15 0.00366 -0.01258 -0.00041 0.25616 42 A16 0.00658 0.00053 0.00097 0.26871 43 A17 -0.00635 -0.01200 -0.00058 0.27980 44 A18 0.05064 -0.00753 -0.00023 0.30132 45 A19 0.06952 -0.06362 0.00000 0.31442 46 A20 0.04874 -0.03766 -0.00006 0.31464 47 A21 0.05583 -0.04461 0.00016 0.31639 48 A22 -0.00490 0.00106 -0.00001 0.31645 49 A23 -0.04153 0.03908 0.00016 0.31696 50 A24 -0.01973 0.01529 0.00009 0.31751 51 A25 0.04609 -0.04767 0.00014 0.31761 52 A26 0.06781 -0.04637 -0.00019 0.33585 53 A27 0.05112 -0.05375 0.00014 0.34366 54 A28 -0.00817 0.00997 0.00004 0.34445 55 A29 -0.03843 0.03095 0.00131 0.36684 56 A30 -0.02005 0.01881 0.00014 0.40458 57 A31 -0.00628 0.00572 -0.00035 0.44829 58 A32 -0.00284 0.00743 0.00116 0.47351 59 A33 0.00468 -0.00769 -0.00093 0.48647 60 A34 -0.00849 0.00705 -0.00074 0.59174 61 A35 0.00692 -0.00650 -0.00065 0.68548 62 A36 0.00744 -0.00760 -0.00140 0.91563 63 A37 0.02142 -0.03891 -0.00135 0.98170 64 A38 -0.00368 0.01233 0.000001000.00000 65 A39 -0.02140 0.01694 0.000001000.00000 66 A40 0.03190 -0.03550 0.000001000.00000 67 A41 -0.01111 0.01768 0.000001000.00000 68 A42 -0.00773 0.00181 0.000001000.00000 69 A43 0.02660 -0.03241 0.000001000.00000 70 A44 -0.01028 0.00396 0.000001000.00000 71 A45 0.01572 -0.00577 0.000001000.00000 72 A46 -0.00539 0.00230 0.000001000.00000 73 A47 0.00260 -0.00072 0.000001000.00000 74 A48 0.01166 0.00168 0.000001000.00000 75 A49 -0.01428 -0.00088 0.000001000.00000 76 A50 -0.04318 0.03988 0.000001000.00000 77 A51 0.00976 -0.02084 0.000001000.00000 78 D1 -0.00309 -0.00442 0.000001000.00000 79 D2 0.08625 -0.07727 0.000001000.00000 80 D3 -0.08406 0.06370 0.000001000.00000 81 D4 -0.09325 0.05800 0.000001000.00000 82 D5 -0.00391 -0.01485 0.000001000.00000 83 D6 -0.17422 0.12613 0.000001000.00000 84 D7 0.08504 -0.06021 0.000001000.00000 85 D8 0.17438 -0.13306 0.000001000.00000 86 D9 0.00407 0.00792 0.000001000.00000 87 D10 0.01491 -0.01266 0.000001000.00000 88 D11 0.00116 -0.00444 0.000001000.00000 89 D12 -0.00544 -0.00079 0.000001000.00000 90 D13 -0.03096 0.01097 0.000001000.00000 91 D14 -0.04471 0.01920 0.000001000.00000 92 D15 -0.05131 0.02284 0.000001000.00000 93 D16 -0.00409 -0.00491 0.000001000.00000 94 D17 -0.01784 0.00331 0.000001000.00000 95 D18 -0.02444 0.00696 0.000001000.00000 96 D19 0.00663 0.02548 0.000001000.00000 97 D20 0.00268 -0.01613 0.000001000.00000 98 D21 0.07359 -0.01169 0.000001000.00000 99 D22 0.06964 -0.05329 0.000001000.00000 100 D23 0.19959 -0.09949 0.000001000.00000 101 D24 0.19563 -0.14110 0.000001000.00000 102 D25 -0.00550 0.00605 0.000001000.00000 103 D26 0.00984 -0.01051 0.000001000.00000 104 D27 0.01544 -0.01516 0.000001000.00000 105 D28 0.03935 -0.01110 0.000001000.00000 106 D29 0.05469 -0.02766 0.000001000.00000 107 D30 0.06029 -0.03232 0.000001000.00000 108 D31 0.00454 -0.01039 0.000001000.00000 109 D32 0.01988 -0.02695 0.000001000.00000 110 D33 0.02549 -0.03160 0.000001000.00000 111 D34 -0.00141 -0.02115 0.000001000.00000 112 D35 -0.00952 0.00278 0.000001000.00000 113 D36 -0.01093 0.00319 0.000001000.00000 114 D37 -0.01904 0.02712 0.000001000.00000 115 D38 -0.18741 0.11836 0.000001000.00000 116 D39 -0.19552 0.14229 0.000001000.00000 117 D40 0.04730 -0.02828 0.000001000.00000 118 D41 -0.04256 0.04666 0.000001000.00000 119 D42 0.14779 -0.11247 0.000001000.00000 120 D43 0.01907 -0.00635 0.000001000.00000 121 D44 -0.07078 0.06858 0.000001000.00000 122 D45 0.11956 -0.09054 0.000001000.00000 123 D46 0.06628 -0.01917 0.000001000.00000 124 D47 -0.02357 0.05576 0.000001000.00000 125 D48 0.16677 -0.10336 0.000001000.00000 126 D49 -0.02829 0.00129 0.000001000.00000 127 D50 -0.04635 0.02061 0.000001000.00000 128 D51 -0.03627 0.01119 0.000001000.00000 129 D52 0.01905 -0.02350 0.000001000.00000 130 D53 0.00099 -0.00418 0.000001000.00000 131 D54 0.01107 -0.01360 0.000001000.00000 132 D55 -0.04222 -0.00778 0.000001000.00000 133 D56 -0.06028 0.01154 0.000001000.00000 134 D57 -0.05020 0.00211 0.000001000.00000 135 D58 0.06093 -0.03550 0.000001000.00000 136 D59 0.08862 -0.04864 0.000001000.00000 137 D60 0.05575 -0.03879 0.000001000.00000 138 D61 -0.03160 0.02527 0.000001000.00000 139 D62 -0.08386 0.11097 0.000001000.00000 140 D63 -0.13856 0.11895 0.000001000.00000 141 D64 -0.19082 0.20466 0.000001000.00000 142 D65 0.05535 -0.04281 0.000001000.00000 143 D66 0.00309 0.04289 0.000001000.00000 144 D67 -0.03087 0.04680 0.000001000.00000 145 D68 -0.01583 0.02724 0.000001000.00000 146 D69 -0.02411 0.03622 0.000001000.00000 147 D70 0.06843 -0.02865 0.000001000.00000 148 D71 0.08347 -0.04821 0.000001000.00000 149 D72 0.07519 -0.03923 0.000001000.00000 150 D73 -0.10948 0.13104 0.000001000.00000 151 D74 -0.09444 0.11148 0.000001000.00000 152 D75 -0.10272 0.12046 0.000001000.00000 153 D76 0.10302 -0.09785 0.000001000.00000 154 D77 0.05425 -0.05266 0.000001000.00000 155 D78 0.17844 -0.17840 0.000001000.00000 156 D79 0.12968 -0.13321 0.000001000.00000 157 D80 -0.00444 -0.01387 0.000001000.00000 158 D81 -0.05321 0.03132 0.000001000.00000 159 D82 0.11187 -0.06815 0.000001000.00000 160 D83 -0.00723 0.01130 0.000001000.00000 161 D84 0.04126 -0.07051 0.000001000.00000 162 D85 -0.05221 0.05150 0.000001000.00000 163 D86 -0.00372 -0.03032 0.000001000.00000 164 D87 -0.00850 0.01763 0.000001000.00000 165 D88 -0.01154 -0.01543 0.000001000.00000 166 D89 0.04583 -0.04983 0.000001000.00000 167 D90 0.05435 -0.07513 0.000001000.00000 168 D91 0.01100 -0.01269 0.000001000.00000 169 D92 0.00458 0.00634 0.000001000.00000 RFO step: Lambda0=3.322240752D-05 Lambda=-6.48467838D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03298073 RMS(Int)= 0.00067961 Iteration 2 RMS(Cart)= 0.00080794 RMS(Int)= 0.00028629 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00028629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65993 -0.00150 0.00000 -0.00251 -0.00242 2.65751 R2 4.09157 0.00074 0.00000 -0.00926 -0.00911 4.08246 R3 2.06479 -0.00005 0.00000 -0.00033 -0.00033 2.06446 R4 2.81722 -0.00036 0.00000 -0.00174 -0.00173 2.81549 R5 4.10497 0.00069 0.00000 -0.01229 -0.01165 4.09332 R6 2.06486 -0.00011 0.00000 -0.00086 -0.00086 2.06400 R7 2.81357 -0.00045 0.00000 -0.00118 -0.00076 2.81281 R8 2.81587 0.00038 0.00000 0.00349 0.00372 2.81958 R9 2.87690 0.00005 0.00000 -0.00100 -0.00114 2.87576 R10 2.12164 0.00023 0.00000 -0.00045 -0.00045 2.12119 R11 2.12647 -0.00003 0.00000 0.00318 0.00390 2.13037 R12 2.08324 0.00002 0.00000 0.00158 0.00158 2.08482 R13 2.63182 -0.00123 0.00000 0.01232 0.01235 2.64417 R14 2.81774 -0.00011 0.00000 -0.00126 -0.00118 2.81656 R15 2.08247 0.00010 0.00000 -0.00083 -0.00083 2.08164 R16 2.63090 -0.00019 0.00000 -0.00698 -0.00697 2.62393 R17 2.11997 -0.00001 0.00000 0.00020 0.00020 2.12017 R18 2.12889 0.00003 0.00000 -0.00133 -0.00133 2.12756 R19 10.19728 0.00040 0.00000 0.13803 0.13728 10.33456 R20 2.07934 0.00011 0.00000 -0.00006 -0.00006 2.07928 R21 2.64180 0.00058 0.00000 -0.00206 -0.00203 2.63976 R22 2.08022 -0.00001 0.00000 0.00042 0.00042 2.08064 R23 2.30706 -0.00093 0.00000 -0.00237 -0.00237 2.30469 R24 2.66315 -0.00062 0.00000 -0.00604 -0.00602 2.65713 R25 2.30742 -0.00149 0.00000 -0.00159 -0.00120 2.30622 R26 2.66292 -0.00051 0.00000 -0.00146 -0.00146 2.66146 A1 1.88145 0.00016 0.00000 0.00507 0.00497 1.88642 A2 2.21063 -0.00017 0.00000 -0.01282 -0.01280 2.19782 A3 1.86587 -0.00010 0.00000 0.00286 0.00280 1.86868 A4 1.54562 -0.00033 0.00000 -0.00434 -0.00450 1.54112 A5 1.72973 0.00037 0.00000 0.01239 0.01262 1.74235 A6 2.10176 0.00022 0.00000 0.00454 0.00448 2.10625 A7 1.87174 0.00010 0.00000 -0.00227 -0.00285 1.86889 A8 2.20556 0.00000 0.00000 0.00087 0.00072 2.20628 A9 1.87062 -0.00012 0.00000 -0.00505 -0.00507 1.86555 A10 1.55663 -0.00024 0.00000 -0.02069 -0.02058 1.53605 A11 1.72490 0.00018 0.00000 0.03396 0.03461 1.75952 A12 2.10313 0.00012 0.00000 0.00127 0.00131 2.10443 A13 1.97860 0.00012 0.00000 0.00357 0.00266 1.98126 A14 1.91976 -0.00006 0.00000 0.00315 0.00306 1.92281 A15 1.87996 0.00004 0.00000 -0.00610 -0.00510 1.87486 A16 1.91730 -0.00001 0.00000 0.00171 0.00213 1.91943 A17 1.91202 -0.00011 0.00000 -0.01124 -0.01124 1.90078 A18 1.85154 0.00002 0.00000 0.00902 0.00858 1.86012 A19 1.62848 0.00011 0.00000 0.02923 0.02888 1.65736 A20 1.71633 0.00001 0.00000 -0.00887 -0.00876 1.70757 A21 1.70210 -0.00037 0.00000 -0.01790 -0.01763 1.68448 A22 2.02934 -0.00005 0.00000 -0.00170 -0.00154 2.02780 A23 2.10015 0.00019 0.00000 -0.00711 -0.00713 2.09302 A24 2.08940 -0.00004 0.00000 0.00804 0.00793 2.09733 A25 1.67375 0.00019 0.00000 -0.02073 -0.02105 1.65270 A26 1.70471 0.00006 0.00000 0.00856 0.00863 1.71334 A27 1.69105 -0.00056 0.00000 0.00300 0.00329 1.69434 A28 2.02808 -0.00001 0.00000 0.00357 0.00368 2.03176 A29 2.08193 0.00017 0.00000 0.01179 0.01173 2.09366 A30 2.10022 -0.00003 0.00000 -0.01172 -0.01177 2.08846 A31 1.98304 -0.00021 0.00000 0.00017 -0.00070 1.98234 A32 1.92148 0.00001 0.00000 -0.00406 -0.00370 1.91778 A33 1.90126 0.00008 0.00000 0.00161 0.00174 1.90300 A34 1.92509 0.00005 0.00000 -0.00325 -0.00318 1.92191 A35 1.86816 0.00008 0.00000 0.00720 0.00764 1.87580 A36 1.85984 0.00000 0.00000 -0.00136 -0.00149 1.85835 A37 0.69374 -0.00028 0.00000 -0.01043 -0.00904 0.68470 A38 2.11011 0.00003 0.00000 -0.00340 -0.00331 2.10680 A39 2.05903 0.00006 0.00000 0.00488 0.00463 2.06365 A40 2.10161 -0.00009 0.00000 0.00017 0.00027 2.10188 A41 2.06640 -0.00006 0.00000 -0.00443 -0.00476 2.06164 A42 2.10475 0.00005 0.00000 0.00674 0.00674 2.11149 A43 2.09830 0.00003 0.00000 0.00217 0.00214 2.10044 A44 2.35031 0.00016 0.00000 0.00186 0.00182 2.35213 A45 1.90181 0.00055 0.00000 0.00042 0.00049 1.90230 A46 2.03097 -0.00070 0.00000 -0.00223 -0.00226 2.02871 A47 2.34954 0.00015 0.00000 0.00513 0.00536 2.35490 A48 1.90055 0.00057 0.00000 0.00387 0.00374 1.90428 A49 2.03309 -0.00072 0.00000 -0.00903 -0.00917 2.02392 A50 0.97247 -0.00001 0.00000 -0.01998 -0.02060 0.95187 A51 1.88581 -0.00090 0.00000 -0.00206 -0.00200 1.88382 D1 -0.00968 -0.00010 0.00000 0.03005 0.03008 0.02040 D2 1.77285 -0.00034 0.00000 0.00108 0.00082 1.77367 D3 -1.84783 -0.00029 0.00000 -0.00510 -0.00557 -1.85339 D4 -1.78795 0.00029 0.00000 0.03788 0.03818 -1.74977 D5 -0.00542 0.00005 0.00000 0.00891 0.00892 0.00350 D6 2.65709 0.00010 0.00000 0.00272 0.00253 2.65962 D7 1.83587 0.00034 0.00000 0.04726 0.04758 1.88345 D8 -2.66479 0.00010 0.00000 0.01830 0.01832 -2.64647 D9 -0.00228 0.00014 0.00000 0.01211 0.01193 0.00965 D10 -1.08967 -0.00005 0.00000 -0.03425 -0.03414 -1.12381 D11 -3.14048 -0.00009 0.00000 -0.03525 -0.03513 3.10758 D12 1.01379 0.00006 0.00000 -0.02576 -0.02571 0.98809 D13 1.14884 -0.00033 0.00000 -0.04858 -0.04856 1.10028 D14 -0.90197 -0.00037 0.00000 -0.04958 -0.04954 -0.95151 D15 -3.03088 -0.00022 0.00000 -0.04009 -0.04012 -3.07101 D16 -3.02958 -0.00014 0.00000 -0.04391 -0.04395 -3.07353 D17 1.20280 -0.00018 0.00000 -0.04490 -0.04493 1.15786 D18 -0.92612 -0.00003 0.00000 -0.03542 -0.03552 -0.96163 D19 3.11935 -0.00004 0.00000 -0.00513 -0.00516 3.11419 D20 -0.00645 -0.00013 0.00000 -0.00988 -0.00978 -0.01623 D21 -1.21156 0.00024 0.00000 0.00608 0.00613 -1.20544 D22 1.94582 0.00015 0.00000 0.00132 0.00150 1.94733 D23 0.42383 0.00012 0.00000 0.00929 0.00935 0.43318 D24 -2.70197 0.00004 0.00000 0.00453 0.00473 -2.69724 D25 1.12636 -0.00012 0.00000 -0.03596 -0.03616 1.09020 D26 -3.11188 -0.00015 0.00000 -0.03326 -0.03340 3.13791 D27 -0.98875 -0.00028 0.00000 -0.03161 -0.03151 -1.02026 D28 -1.10879 -0.00006 0.00000 -0.02845 -0.02868 -1.13747 D29 0.93615 -0.00008 0.00000 -0.02575 -0.02592 0.91024 D30 3.05928 -0.00021 0.00000 -0.02410 -0.02402 3.03526 D31 3.06669 -0.00015 0.00000 -0.02875 -0.02874 3.03794 D32 -1.17155 -0.00018 0.00000 -0.02605 -0.02598 -1.19754 D33 0.95158 -0.00031 0.00000 -0.02440 -0.02409 0.92749 D34 -3.12709 0.00001 0.00000 0.00004 0.00027 -3.12682 D35 0.01029 -0.00011 0.00000 -0.01058 -0.01041 -0.00012 D36 1.21487 -0.00013 0.00000 -0.00935 -0.00882 1.20605 D37 -1.93093 -0.00025 0.00000 -0.01997 -0.01950 -1.95044 D38 -0.43086 0.00002 0.00000 -0.00569 -0.00572 -0.43658 D39 2.70652 -0.00010 0.00000 -0.01631 -0.01640 2.69012 D40 -1.25734 0.00027 0.00000 0.05387 0.05400 -1.20334 D41 -3.01981 0.00022 0.00000 0.04909 0.04923 -2.97058 D42 0.50027 -0.00006 0.00000 0.04943 0.04951 0.54978 D43 0.89686 0.00029 0.00000 0.06107 0.06105 0.95791 D44 -0.86561 0.00024 0.00000 0.05629 0.05629 -0.80932 D45 2.65447 -0.00004 0.00000 0.05662 0.05657 2.71104 D46 2.90742 0.00030 0.00000 0.07005 0.07001 2.97744 D47 1.14495 0.00025 0.00000 0.06527 0.06525 1.21020 D48 -1.61815 -0.00003 0.00000 0.06561 0.06553 -1.55262 D49 0.08803 -0.00015 0.00000 -0.07446 -0.07458 0.01346 D50 2.25703 -0.00023 0.00000 -0.08178 -0.08213 2.17490 D51 -1.99267 -0.00017 0.00000 -0.08479 -0.08501 -2.07769 D52 -2.06751 -0.00014 0.00000 -0.08243 -0.08213 -2.14964 D53 0.10148 -0.00023 0.00000 -0.08975 -0.08969 0.01180 D54 2.13497 -0.00017 0.00000 -0.09276 -0.09257 2.04240 D55 2.18837 -0.00009 0.00000 -0.08783 -0.08721 2.10116 D56 -1.92582 -0.00018 0.00000 -0.09515 -0.09477 -2.02059 D57 0.10766 -0.00012 0.00000 -0.09816 -0.09765 0.01001 D58 -0.32538 0.00033 0.00000 0.06421 0.06475 -0.26063 D59 -2.48481 0.00022 0.00000 0.07071 0.07157 -2.41324 D60 1.72981 0.00029 0.00000 0.06948 0.07016 1.79996 D61 1.13089 0.00026 0.00000 0.02566 0.02555 1.15644 D62 -1.83376 0.00010 0.00000 -0.00315 -0.00331 -1.83707 D63 -0.58505 0.00031 0.00000 0.00368 0.00381 -0.58124 D64 2.73348 0.00015 0.00000 -0.02512 -0.02505 2.70843 D65 2.94797 0.00003 0.00000 0.00627 0.00631 2.95428 D66 -0.01668 -0.00014 0.00000 -0.02253 -0.02255 -0.03923 D67 1.13711 -0.00012 0.00000 0.04817 0.04824 1.18535 D68 -1.02993 -0.00002 0.00000 0.05595 0.05610 -0.97384 D69 -3.04657 -0.00009 0.00000 0.05524 0.05526 -2.99131 D70 2.90971 0.00005 0.00000 0.04776 0.04771 2.95742 D71 0.74266 0.00015 0.00000 0.05553 0.05557 0.79823 D72 -1.27397 0.00008 0.00000 0.05482 0.05473 -1.21924 D73 -0.63119 0.00038 0.00000 0.05439 0.05456 -0.57663 D74 -2.79824 0.00049 0.00000 0.06217 0.06242 -2.73582 D75 1.46831 0.00042 0.00000 0.06145 0.06158 1.52989 D76 1.81239 -0.00008 0.00000 0.02975 0.02988 1.84226 D77 -1.16108 -0.00004 0.00000 0.01867 0.01885 -1.14224 D78 -2.71244 -0.00015 0.00000 0.01000 0.00982 -2.70262 D79 0.59728 -0.00011 0.00000 -0.00108 -0.00121 0.59607 D80 0.01308 0.00020 0.00000 0.02075 0.02071 0.03379 D81 -2.96039 0.00024 0.00000 0.00967 0.00968 -2.95071 D82 0.31624 0.00017 0.00000 0.07228 0.07238 0.38862 D83 0.02100 -0.00011 0.00000 -0.02490 -0.02495 -0.00396 D84 2.98632 0.00005 0.00000 0.00427 0.00421 2.99053 D85 -2.95333 -0.00008 0.00000 -0.03556 -0.03559 -2.98892 D86 0.01200 0.00008 0.00000 -0.00639 -0.00643 0.00557 D87 0.01291 0.00005 0.00000 0.00321 0.00318 0.01609 D88 -3.11614 -0.00002 0.00000 -0.00061 -0.00051 -3.11666 D89 -0.67238 -0.00004 0.00000 -0.00746 -0.00722 -0.67961 D90 2.47366 0.00008 0.00000 0.00374 0.00397 2.47764 D91 -0.01432 0.00004 0.00000 0.00431 0.00424 -0.01008 D92 3.12392 -0.00006 0.00000 -0.00411 -0.00414 3.11979 Item Value Threshold Converged? Maximum Force 0.001501 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.148851 0.001800 NO RMS Displacement 0.033111 0.001200 NO Predicted change in Energy=-3.752252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397743 0.729680 -1.016331 2 6 0 0.414182 -0.676491 -1.025221 3 6 0 -2.301054 -0.727429 -0.705918 4 6 0 -1.263279 -1.339925 0.173920 5 6 0 -1.256519 1.373207 0.215078 6 6 0 -2.303036 0.794026 -0.674202 7 1 0 -2.176049 -1.088805 -1.761262 8 1 0 -3.304867 -1.101428 -0.354654 9 1 0 -2.191381 1.197486 -1.715124 10 1 0 -3.302079 1.152139 -0.298403 11 1 0 -1.095101 2.460175 0.138416 12 1 0 -1.108689 -2.426404 0.060785 13 6 0 -0.880263 0.702543 1.371206 14 1 0 -0.451647 1.249852 2.224097 15 6 0 -0.879647 -0.694260 1.354516 16 1 0 -0.454626 -1.260453 2.197747 17 1 0 0.012531 1.371258 -1.812237 18 1 0 0.049234 -1.324058 -1.825480 19 6 0 1.536663 1.174928 -0.165212 20 6 0 1.555027 -1.101016 -0.168595 21 8 0 1.993616 2.257814 0.160289 22 8 0 2.032792 -2.174687 0.160555 23 8 0 2.201884 0.042915 0.337907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406295 0.000000 3 C 3.082699 2.734421 0.000000 4 C 2.908429 2.166093 1.492060 0.000000 5 C 2.160343 2.920762 2.520310 2.713453 0.000000 6 C 2.723124 3.109488 1.521787 2.520745 1.490459 7 H 3.238243 2.724161 1.122485 2.154330 3.288307 8 H 4.183311 3.802835 1.127342 2.122346 3.262536 9 H 2.722264 3.282791 2.176195 3.296713 2.151866 10 H 3.792437 4.205086 2.168155 3.254255 2.120577 11 H 2.560594 3.670240 3.511131 3.803986 1.101559 12 H 3.659288 2.561395 2.212709 1.103238 3.805615 13 C 2.708205 3.052898 2.894462 2.398306 1.388521 14 H 3.390047 3.875375 3.989353 3.401311 2.167762 15 C 3.046349 2.708774 2.503374 1.399237 2.390558 16 H 3.875237 3.388711 3.482051 2.180851 3.392665 17 H 1.092464 2.230246 3.313776 3.594861 2.391756 18 H 2.234731 1.092220 2.670813 2.391766 3.625481 19 C 1.489895 2.329664 4.317338 3.778780 2.825916 20 C 2.325813 1.488475 3.911221 2.849078 3.764808 21 O 2.503286 3.536975 5.301527 4.852966 3.368814 22 O 3.534656 2.504107 4.650543 3.400160 4.838397 23 O 2.358077 2.360411 4.686091 3.734500 3.707467 6 7 8 9 10 6 C 0.000000 7 H 2.177816 0.000000 8 H 2.167607 1.803590 0.000000 9 H 1.121947 2.286808 2.894086 0.000000 10 H 1.125858 2.903400 2.254270 1.800779 0.000000 11 H 2.212579 4.168032 4.220331 2.496363 2.602407 12 H 3.512527 2.499657 2.598335 4.178356 4.212593 13 C 2.493261 3.834103 3.480173 3.389607 2.975722 14 H 3.469230 4.932136 4.507697 4.306609 3.807560 15 C 2.890800 3.397705 2.994785 3.836931 3.465473 16 H 3.985674 4.320476 3.829348 4.936430 4.489916 17 H 2.643893 3.293082 4.386781 2.212884 3.650526 18 H 3.368219 2.238605 3.669180 3.375014 4.437884 19 C 3.891972 4.632072 5.353326 4.037456 4.840628 20 C 4.327987 4.056805 4.863454 4.659446 5.355841 21 O 4.615222 5.681402 6.294727 4.706981 5.429300 22 O 5.320665 4.752564 5.468814 5.721307 6.303908 23 O 4.677909 4.985338 5.666874 4.984852 5.650563 11 12 13 14 15 11 H 0.000000 12 H 4.887215 0.000000 13 C 2.157591 3.399955 0.000000 14 H 2.495793 4.315841 1.100310 0.000000 15 C 3.387592 2.174057 1.396902 2.172309 0.000000 16 H 4.300480 2.520684 2.172024 2.510445 1.101025 17 H 2.493519 4.380364 3.373214 4.064750 3.884671 18 H 4.414387 2.472641 3.897420 4.824414 3.372216 19 C 2.944526 4.474211 2.902630 3.109308 3.412037 20 C 4.449664 2.984067 3.399184 3.908746 2.900510 21 O 3.095416 5.619262 3.484878 3.354789 4.289121 22 O 5.591614 3.153129 4.269662 4.707240 3.478434 23 O 4.093049 4.139351 3.316993 3.472123 3.327575 16 17 18 19 20 16 H 0.000000 17 H 4.819140 0.000000 18 H 4.055155 2.695599 0.000000 19 C 3.934450 2.252602 3.348712 0.000000 20 C 3.108650 3.345593 2.249985 2.276020 0.000000 21 O 4.745876 2.932838 4.533620 1.219590 3.403272 22 O 3.342637 4.532890 2.932986 3.401792 1.220397 23 O 3.494971 3.343782 3.344064 1.406094 1.408384 21 22 23 21 O 0.000000 22 O 4.432674 0.000000 23 O 2.231748 2.231099 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273063 -0.697193 -1.019586 2 6 0 -0.285591 0.709039 -1.024442 3 6 0 2.404350 0.751868 -0.535112 4 6 0 1.314824 1.364016 0.280026 5 6 0 1.299086 -1.349216 0.310938 6 6 0 2.400744 -0.769688 -0.508798 7 1 0 2.346713 1.117188 -1.594919 8 1 0 3.385005 1.122064 -0.120178 9 1 0 2.353719 -1.169279 -1.556119 10 1 0 3.373369 -1.131667 -0.072304 11 1 0 1.140234 -2.435493 0.220390 12 1 0 1.170210 2.451272 0.161311 13 6 0 0.852561 -0.681557 1.443562 14 1 0 0.369944 -1.230684 2.265890 15 6 0 0.856293 0.715291 1.431881 16 1 0 0.380500 1.279681 2.248792 17 1 0 0.159850 -1.337026 -1.792034 18 1 0 0.130416 1.358406 -1.797879 19 6 0 -1.464228 -1.142420 -0.243257 20 6 0 -1.476969 1.133562 -0.239614 21 8 0 -1.943274 -2.225234 0.049023 22 8 0 -1.971922 2.207326 0.062743 23 8 0 -2.157053 -0.010428 0.221166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594836 0.8547550 0.6497119 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4755899770 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513362756859E-01 A.U. after 14 cycles Convg = 0.7395D-08 -V/T = 0.9989 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 0.000441900 0.002300244 -0.001036332 2 6 -0.001076060 -0.001308475 0.001020882 3 6 0.000579580 -0.001121362 0.001668097 4 6 0.002066403 0.002885686 0.004896426 5 6 -0.001704763 0.002535693 -0.003453652 6 6 0.000041947 0.000466330 -0.000400305 7 1 0.000043083 -0.000139712 0.000280927 8 1 0.000745978 -0.000131389 -0.000376890 9 1 -0.000074387 0.000284843 -0.000293940 10 1 -0.000117307 0.000239315 0.000081982 11 1 -0.000136217 0.000842536 -0.000675202 12 1 -0.000144676 0.000930047 0.000652373 13 6 0.000834392 -0.002977044 0.003834590 14 1 0.000744741 -0.000124808 0.000194980 15 6 -0.003392075 -0.004096916 -0.004740691 16 1 0.000351981 -0.000058759 -0.001126999 17 1 0.000352971 0.000562107 -0.000414608 18 1 0.000067519 -0.000169038 -0.000530213 19 6 -0.001918485 0.000015566 -0.001158133 20 6 0.000698384 -0.001601838 0.000227242 21 8 0.000653317 0.002446081 0.000579993 22 8 -0.000259841 -0.000892628 -0.000027800 23 8 0.001201617 -0.000886479 0.000797271 ------------------------------------------------------------------- Cartesian Forces: Max 0.004896426 RMS 0.001584305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006660248 RMS 0.000845589 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06102 -0.00033 0.00386 0.01435 0.01557 Eigenvalues --- 0.01672 0.01808 0.02009 0.02361 0.02657 Eigenvalues --- 0.02784 0.03279 0.03429 0.03531 0.03917 Eigenvalues --- 0.04163 0.04507 0.04814 0.05154 0.05246 Eigenvalues --- 0.05653 0.06461 0.07260 0.07306 0.07409 Eigenvalues --- 0.07682 0.08438 0.08665 0.09625 0.10399 Eigenvalues --- 0.10674 0.12708 0.13550 0.14545 0.15641 Eigenvalues --- 0.15891 0.16131 0.19642 0.22477 0.24938 Eigenvalues --- 0.25672 0.26884 0.27958 0.30160 0.31453 Eigenvalues --- 0.31471 0.31645 0.31649 0.31696 0.31752 Eigenvalues --- 0.31761 0.34222 0.34367 0.34733 0.37074 Eigenvalues --- 0.40423 0.44817 0.47545 0.48949 0.59684 Eigenvalues --- 0.68478 0.91256 0.983311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D39 1 0.52970 0.49816 0.19623 -0.16989 0.14286 D24 D8 D79 D73 D6 1 -0.14242 -0.13688 -0.13491 0.12988 0.12978 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09373 -0.12548 0.00072 -0.06102 2 R2 -0.41822 0.49816 -0.00059 -0.00033 3 R3 0.01618 -0.01053 -0.00018 0.00386 4 R4 0.01243 0.00403 -0.00058 0.01435 5 R5 -0.38762 0.52970 -0.00013 0.01557 6 R6 0.01633 -0.01332 0.00012 0.01672 7 R7 0.01798 -0.00345 -0.00032 0.01808 8 R8 0.02770 0.00235 -0.00084 0.02009 9 R9 -0.00026 0.00947 0.00039 0.02361 10 R10 -0.00192 0.00417 -0.00053 0.02657 11 R11 0.00758 0.00148 -0.00033 0.02784 12 R12 0.00840 -0.00612 -0.00058 0.03279 13 R13 0.06349 -0.11965 -0.00009 0.03429 14 R14 0.02468 -0.00208 -0.00014 0.03531 15 R15 0.00929 0.00385 0.00001 0.03917 16 R16 0.05807 -0.05102 -0.00051 0.04163 17 R17 -0.00163 0.00355 0.00010 0.04507 18 R18 -0.00373 0.00213 0.00005 0.04814 19 R19 0.04080 0.11656 -0.00017 0.05154 20 R20 -0.00377 0.00762 -0.00029 0.05246 21 R21 -0.03529 0.08650 0.00056 0.05653 22 R22 -0.00415 0.00141 0.00002 0.06461 23 R23 0.00026 -0.01538 0.00032 0.07260 24 R24 -0.00910 -0.01724 0.00056 0.07306 25 R25 0.00664 -0.01089 0.00062 0.07409 26 R26 -0.00943 -0.01280 -0.00030 0.07682 27 A1 0.04047 -0.02234 0.00028 0.08438 28 A2 -0.07444 0.04316 -0.00007 0.08665 29 A3 -0.02114 0.01826 0.00059 0.09625 30 A4 0.07474 -0.04645 -0.00011 0.10399 31 A5 0.06752 -0.05286 -0.00022 0.10674 32 A6 0.00577 -0.00206 0.00046 0.12708 33 A7 -0.01580 -0.00321 0.00030 0.13550 34 A8 -0.07622 0.04090 -0.00122 0.14545 35 A9 -0.01626 0.00978 -0.00026 0.15641 36 A10 0.11167 -0.06555 0.00068 0.15891 37 A11 0.07727 -0.06971 -0.00096 0.16131 38 A12 0.00709 0.01739 0.00124 0.19642 39 A13 -0.02347 0.02252 0.00184 0.22477 40 A14 -0.02767 0.00622 -0.00135 0.24938 41 A15 0.00569 -0.01399 0.00205 0.25672 42 A16 0.00579 0.00394 -0.00112 0.26884 43 A17 -0.00286 -0.01265 0.00038 0.27958 44 A18 0.04756 -0.00875 0.00142 0.30160 45 A19 0.06447 -0.06441 0.00066 0.31453 46 A20 0.05261 -0.03541 0.00060 0.31471 47 A21 0.06139 -0.04122 0.00007 0.31645 48 A22 -0.00547 0.00181 -0.00058 0.31649 49 A23 -0.04169 0.03567 0.00007 0.31696 50 A24 -0.02107 0.01632 -0.00027 0.31752 51 A25 0.05337 -0.04940 0.00027 0.31761 52 A26 0.06705 -0.04592 0.00385 0.34222 53 A27 0.05079 -0.04722 -0.00017 0.34367 54 A28 -0.00858 0.01012 -0.00586 0.34733 55 A29 -0.04168 0.03042 0.00549 0.37074 56 A30 -0.01720 0.01565 0.00083 0.40423 57 A31 -0.00569 0.00684 -0.00073 0.44817 58 A32 -0.00163 0.00785 0.00056 0.47545 59 A33 0.00367 -0.00829 0.00265 0.48949 60 A34 -0.00824 0.00823 0.00090 0.59684 61 A35 0.00496 -0.00902 0.00047 0.68478 62 A36 0.00818 -0.00718 0.00032 0.91256 63 A37 0.02840 -0.04010 0.00281 0.98331 64 A38 -0.00326 0.01172 0.000001000.00000 65 A39 -0.02239 0.01693 0.000001000.00000 66 A40 0.03182 -0.03310 0.000001000.00000 67 A41 -0.01077 0.01740 0.000001000.00000 68 A42 -0.01035 0.00436 0.000001000.00000 69 A43 0.02676 -0.03239 0.000001000.00000 70 A44 -0.01109 0.00374 0.000001000.00000 71 A45 0.01602 -0.00972 0.000001000.00000 72 A46 -0.00492 0.00630 0.000001000.00000 73 A47 0.00194 0.00002 0.000001000.00000 74 A48 0.01068 -0.00236 0.000001000.00000 75 A49 -0.01268 0.00252 0.000001000.00000 76 A50 -0.03892 0.03896 0.000001000.00000 77 A51 0.01084 -0.01623 0.000001000.00000 78 D1 -0.00994 -0.00473 0.000001000.00000 79 D2 0.09065 -0.07558 0.000001000.00000 80 D3 -0.08356 0.07096 0.000001000.00000 81 D4 -0.10585 0.05409 0.000001000.00000 82 D5 -0.00526 -0.01675 0.000001000.00000 83 D6 -0.17947 0.12978 0.000001000.00000 84 D7 0.07430 -0.06603 0.000001000.00000 85 D8 0.17489 -0.13688 0.000001000.00000 86 D9 0.00068 0.00966 0.000001000.00000 87 D10 0.02478 -0.01340 0.000001000.00000 88 D11 0.01141 -0.00597 0.000001000.00000 89 D12 0.00120 0.00005 0.000001000.00000 90 D13 -0.01748 0.01012 0.000001000.00000 91 D14 -0.03085 0.01756 0.000001000.00000 92 D15 -0.04105 0.02358 0.000001000.00000 93 D16 0.00680 -0.00417 0.000001000.00000 94 D17 -0.00657 0.00327 0.000001000.00000 95 D18 -0.01677 0.00929 0.000001000.00000 96 D19 0.00744 0.02413 0.000001000.00000 97 D20 0.00550 -0.01499 0.000001000.00000 98 D21 0.07228 -0.01589 0.000001000.00000 99 D22 0.07034 -0.05501 0.000001000.00000 100 D23 0.20282 -0.10330 0.000001000.00000 101 D24 0.20088 -0.14242 0.000001000.00000 102 D25 0.00387 0.00642 0.000001000.00000 103 D26 0.02003 -0.01058 0.000001000.00000 104 D27 0.02408 -0.01108 0.000001000.00000 105 D28 0.04767 -0.01280 0.000001000.00000 106 D29 0.06383 -0.02979 0.000001000.00000 107 D30 0.06788 -0.03029 0.000001000.00000 108 D31 0.01226 -0.01223 0.000001000.00000 109 D32 0.02842 -0.02922 0.000001000.00000 110 D33 0.03247 -0.02972 0.000001000.00000 111 D34 -0.00134 -0.01734 0.000001000.00000 112 D35 -0.00684 -0.00141 0.000001000.00000 113 D36 -0.00987 0.01108 0.000001000.00000 114 D37 -0.01537 0.02701 0.000001000.00000 115 D38 -0.19067 0.12693 0.000001000.00000 116 D39 -0.19617 0.14286 0.000001000.00000 117 D40 0.03508 -0.02750 0.000001000.00000 118 D41 -0.05677 0.04558 0.000001000.00000 119 D42 0.13757 -0.10752 0.000001000.00000 120 D43 0.00416 -0.00100 0.000001000.00000 121 D44 -0.08769 0.07208 0.000001000.00000 122 D45 0.10665 -0.08102 0.000001000.00000 123 D46 0.04929 -0.01595 0.000001000.00000 124 D47 -0.04256 0.05713 0.000001000.00000 125 D48 0.15178 -0.09597 0.000001000.00000 126 D49 -0.00785 -0.00272 0.000001000.00000 127 D50 -0.02406 0.01907 0.000001000.00000 128 D51 -0.01303 0.01010 0.000001000.00000 129 D52 0.04118 -0.03038 0.000001000.00000 130 D53 0.02497 -0.00859 0.000001000.00000 131 D54 0.03600 -0.01756 0.000001000.00000 132 D55 -0.01768 -0.01478 0.000001000.00000 133 D56 -0.03389 0.00702 0.000001000.00000 134 D57 -0.02286 -0.00196 0.000001000.00000 135 D58 0.04093 -0.02479 0.000001000.00000 136 D59 0.06767 -0.03595 0.000001000.00000 137 D60 0.03607 -0.02912 0.000001000.00000 138 D61 -0.03893 0.01941 0.000001000.00000 139 D62 -0.08436 0.10340 0.000001000.00000 140 D63 -0.14271 0.11225 0.000001000.00000 141 D64 -0.18814 0.19623 0.000001000.00000 142 D65 0.05629 -0.04408 0.000001000.00000 143 D66 0.01086 0.03991 0.000001000.00000 144 D67 -0.04386 0.05075 0.000001000.00000 145 D68 -0.03121 0.02912 0.000001000.00000 146 D69 -0.03936 0.03834 0.000001000.00000 147 D70 0.05838 -0.02521 0.000001000.00000 148 D71 0.07103 -0.04685 0.000001000.00000 149 D72 0.06288 -0.03762 0.000001000.00000 150 D73 -0.12735 0.12988 0.000001000.00000 151 D74 -0.11470 0.10824 0.000001000.00000 152 D75 -0.12285 0.11747 0.000001000.00000 153 D76 0.09695 -0.09002 0.000001000.00000 154 D77 0.04971 -0.05504 0.000001000.00000 155 D78 0.18113 -0.16989 0.000001000.00000 156 D79 0.13389 -0.13491 0.000001000.00000 157 D80 -0.00895 -0.01086 0.000001000.00000 158 D81 -0.05619 0.02413 0.000001000.00000 159 D82 0.09053 -0.05652 0.000001000.00000 160 D83 0.00106 0.01370 0.000001000.00000 161 D84 0.04294 -0.06653 0.000001000.00000 162 D85 -0.04279 0.04441 0.000001000.00000 163 D86 -0.00090 -0.03582 0.000001000.00000 164 D87 -0.00947 0.01366 0.000001000.00000 165 D88 -0.01093 -0.01731 0.000001000.00000 166 D89 0.04846 -0.05872 0.000001000.00000 167 D90 0.05408 -0.07543 0.000001000.00000 168 D91 0.01023 -0.00796 0.000001000.00000 169 D92 0.00600 0.00457 0.000001000.00000 RFO step: Lambda0=8.468464630D-06 Lambda=-9.89438924D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08037054 RMS(Int)= 0.00490522 Iteration 2 RMS(Cart)= 0.00540256 RMS(Int)= 0.00114399 Iteration 3 RMS(Cart)= 0.00002373 RMS(Int)= 0.00114371 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00114371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65751 0.00245 0.00000 0.01709 0.01588 2.67340 R2 4.08246 0.00020 0.00000 -0.01861 -0.01883 4.06363 R3 2.06446 0.00051 0.00000 0.00536 0.00536 2.06982 R4 2.81549 -0.00010 0.00000 0.00472 0.00458 2.82008 R5 4.09332 0.00030 0.00000 -0.00642 -0.00604 4.08728 R6 2.06400 0.00047 0.00000 0.00207 0.00207 2.06606 R7 2.81281 0.00137 0.00000 0.00233 0.00289 2.81570 R8 2.81958 -0.00055 0.00000 -0.01710 -0.01643 2.80315 R9 2.87576 0.00116 0.00000 0.00937 0.00965 2.88541 R10 2.12119 -0.00021 0.00000 -0.00570 -0.00570 2.11549 R11 2.13037 -0.00039 0.00000 -0.00277 -0.00212 2.12825 R12 2.08482 -0.00100 0.00000 -0.00760 -0.00760 2.07722 R13 2.64417 -0.00666 0.00000 -0.04633 -0.04616 2.59802 R14 2.81656 -0.00049 0.00000 -0.00081 -0.00050 2.81606 R15 2.08164 0.00086 0.00000 0.00649 0.00649 2.08813 R16 2.62393 0.00480 0.00000 0.03577 0.03591 2.65984 R17 2.12017 0.00037 0.00000 0.00390 0.00390 2.12407 R18 2.12756 0.00021 0.00000 -0.00042 -0.00042 2.12715 R19 10.33456 -0.00043 0.00000 -0.17614 -0.17681 10.15775 R20 2.07928 0.00038 0.00000 0.00265 0.00265 2.08193 R21 2.63976 0.00060 0.00000 0.00159 0.00192 2.64168 R22 2.08064 -0.00070 0.00000 -0.00551 -0.00551 2.07512 R23 2.30469 0.00257 0.00000 0.00824 0.00824 2.31293 R24 2.65713 0.00262 0.00000 0.01529 0.01573 2.67287 R25 2.30622 0.00085 0.00000 0.00374 0.00342 2.30964 R26 2.66146 0.00132 0.00000 0.01184 0.01226 2.67372 A1 1.88642 -0.00072 0.00000 -0.02386 -0.02599 1.86044 A2 2.19782 0.00041 0.00000 0.00197 0.00179 2.19962 A3 1.86868 -0.00001 0.00000 -0.00406 -0.00360 1.86508 A4 1.54112 0.00023 0.00000 0.00877 0.00969 1.55081 A5 1.74235 0.00024 0.00000 0.03035 0.03129 1.77364 A6 2.10625 -0.00029 0.00000 -0.00482 -0.00506 2.10118 A7 1.86889 0.00027 0.00000 0.02375 0.02183 1.89072 A8 2.20628 -0.00038 0.00000 -0.00640 -0.00709 2.19919 A9 1.86555 0.00042 0.00000 0.01020 0.01027 1.87582 A10 1.53605 0.00027 0.00000 0.01943 0.02010 1.55615 A11 1.75952 -0.00038 0.00000 -0.06500 -0.06377 1.69575 A12 2.10443 -0.00017 0.00000 0.00343 0.00405 2.10848 A13 1.98126 0.00084 0.00000 0.00570 -0.00012 1.98113 A14 1.92281 -0.00011 0.00000 0.00431 0.00662 1.92944 A15 1.87486 -0.00033 0.00000 -0.02071 -0.01926 1.85560 A16 1.91943 -0.00035 0.00000 0.00674 0.00773 1.92716 A17 1.90078 -0.00024 0.00000 -0.00749 -0.00621 1.89457 A18 1.86012 0.00016 0.00000 0.01101 0.01087 1.87100 A19 1.65736 -0.00012 0.00000 0.01741 0.01717 1.67453 A20 1.70757 0.00000 0.00000 -0.01025 -0.00957 1.69799 A21 1.68448 0.00043 0.00000 0.02497 0.02479 1.70927 A22 2.02780 0.00004 0.00000 0.00911 0.01073 2.03852 A23 2.09302 0.00057 0.00000 -0.01716 -0.01951 2.07351 A24 2.09733 -0.00072 0.00000 -0.00443 -0.00428 2.09305 A25 1.65270 0.00077 0.00000 -0.01835 -0.01874 1.63396 A26 1.71334 -0.00033 0.00000 0.00206 0.00253 1.71586 A27 1.69434 -0.00064 0.00000 -0.01086 -0.01090 1.68344 A28 2.03176 0.00004 0.00000 -0.00515 -0.00403 2.02773 A29 2.09366 -0.00111 0.00000 0.00771 0.00588 2.09954 A30 2.08846 0.00114 0.00000 0.00810 0.00837 2.09683 A31 1.98234 -0.00080 0.00000 -0.00384 -0.00877 1.97357 A32 1.91778 0.00059 0.00000 0.00483 0.00555 1.92333 A33 1.90300 0.00008 0.00000 0.00222 0.00442 1.90742 A34 1.92191 0.00002 0.00000 -0.00539 -0.00340 1.91850 A35 1.87580 0.00033 0.00000 0.00500 0.00605 1.88185 A36 1.85835 -0.00019 0.00000 -0.00271 -0.00345 1.85490 A37 0.68470 0.00045 0.00000 0.02162 0.02013 0.70483 A38 2.10680 0.00068 0.00000 -0.00068 -0.00021 2.10659 A39 2.06365 -0.00082 0.00000 0.00463 0.00361 2.06726 A40 2.10188 0.00011 0.00000 -0.00374 -0.00313 2.09875 A41 2.06164 0.00131 0.00000 -0.00146 -0.00255 2.05909 A42 2.11149 -0.00126 0.00000 -0.00769 -0.00727 2.10423 A43 2.10044 -0.00008 0.00000 0.00588 0.00632 2.10676 A44 2.35213 -0.00033 0.00000 -0.00353 -0.00331 2.34882 A45 1.90230 -0.00015 0.00000 -0.00356 -0.00422 1.89807 A46 2.02871 0.00048 0.00000 0.00689 0.00714 2.03585 A47 2.35490 0.00012 0.00000 0.00132 0.00115 2.35604 A48 1.90428 -0.00072 0.00000 -0.01055 -0.01110 1.89318 A49 2.02392 0.00061 0.00000 0.00892 0.00936 2.03328 A50 0.95187 0.00009 0.00000 0.02534 0.02113 0.97301 A51 1.88382 0.00047 0.00000 0.00865 0.00849 1.89231 D1 0.02040 -0.00044 0.00000 -0.09494 -0.09482 -0.07441 D2 1.77367 -0.00003 0.00000 -0.05299 -0.05375 1.71992 D3 -1.85339 -0.00030 0.00000 -0.03589 -0.03620 -1.88959 D4 -1.74977 -0.00035 0.00000 -0.08829 -0.08759 -1.83736 D5 0.00350 0.00005 0.00000 -0.04634 -0.04653 -0.04303 D6 2.65962 -0.00021 0.00000 -0.02925 -0.02897 2.63065 D7 1.88345 -0.00047 0.00000 -0.07233 -0.07190 1.81155 D8 -2.64647 -0.00006 0.00000 -0.03038 -0.03083 -2.67730 D9 0.00965 -0.00033 0.00000 -0.01328 -0.01327 -0.00362 D10 -1.12381 0.00007 0.00000 0.06520 0.06652 -1.05730 D11 3.10758 -0.00007 0.00000 0.07389 0.07400 -3.10160 D12 0.98809 -0.00102 0.00000 0.06766 0.06740 1.05548 D13 1.10028 0.00045 0.00000 0.06565 0.06666 1.16694 D14 -0.95151 0.00030 0.00000 0.07434 0.07414 -0.87737 D15 -3.07101 -0.00065 0.00000 0.06811 0.06754 -3.00347 D16 -3.07353 0.00021 0.00000 0.06445 0.06612 -3.00741 D17 1.15786 0.00007 0.00000 0.07314 0.07360 1.23146 D18 -0.96163 -0.00088 0.00000 0.06692 0.06700 -0.89464 D19 3.11419 0.00035 0.00000 0.00982 0.01035 3.12454 D20 -0.01623 0.00034 0.00000 0.03344 0.03349 0.01726 D21 -1.20544 -0.00035 0.00000 -0.00526 -0.00661 -1.21205 D22 1.94733 -0.00035 0.00000 0.01836 0.01653 1.96386 D23 0.43318 0.00001 0.00000 0.02249 0.02269 0.45586 D24 -2.69724 0.00000 0.00000 0.04610 0.04582 -2.65142 D25 1.09020 -0.00012 0.00000 0.06524 0.06348 1.15368 D26 3.13791 -0.00010 0.00000 0.07632 0.07620 -3.06908 D27 -1.02026 -0.00075 0.00000 0.07530 0.07538 -0.94488 D28 -1.13747 0.00013 0.00000 0.06046 0.05862 -1.07885 D29 0.91024 0.00015 0.00000 0.07153 0.07135 0.98158 D30 3.03526 -0.00050 0.00000 0.07051 0.07052 3.10578 D31 3.03794 0.00028 0.00000 0.05780 0.05530 3.09324 D32 -1.19754 0.00029 0.00000 0.06887 0.06802 -1.12951 D33 0.92749 -0.00035 0.00000 0.06785 0.06720 0.99469 D34 -3.12682 0.00022 0.00000 0.01746 0.01669 -3.11013 D35 -0.00012 0.00022 0.00000 -0.01081 -0.01103 -0.01115 D36 1.20605 -0.00007 0.00000 0.01431 0.01520 1.22125 D37 -1.95044 -0.00006 0.00000 -0.01395 -0.01251 -1.96295 D38 -0.43658 -0.00012 0.00000 0.02989 0.02929 -0.40729 D39 2.69012 -0.00011 0.00000 0.00163 0.00157 2.69169 D40 -1.20334 -0.00004 0.00000 0.12772 0.12926 -1.07408 D41 -2.97058 0.00001 0.00000 0.12857 0.12896 -2.84162 D42 0.54978 0.00050 0.00000 0.16407 0.16426 0.71404 D43 0.95791 0.00002 0.00000 0.14409 0.14455 1.10246 D44 -0.80932 0.00008 0.00000 0.14494 0.14425 -0.66508 D45 2.71104 0.00056 0.00000 0.18044 0.17954 2.89058 D46 2.97744 -0.00003 0.00000 0.14786 0.15008 3.12752 D47 1.21020 0.00002 0.00000 0.14871 0.14979 1.35998 D48 -1.55262 0.00051 0.00000 0.18422 0.18508 -1.36755 D49 0.01346 0.00028 0.00000 -0.18936 -0.18950 -0.17604 D50 2.17490 0.00017 0.00000 -0.19551 -0.19610 1.97880 D51 -2.07769 0.00032 0.00000 -0.19477 -0.19455 -2.27224 D52 -2.14964 0.00008 0.00000 -0.20438 -0.20417 -2.35381 D53 0.01180 -0.00003 0.00000 -0.21053 -0.21077 -0.19897 D54 2.04240 0.00013 0.00000 -0.20979 -0.20922 1.83318 D55 2.10116 0.00023 0.00000 -0.21712 -0.21804 1.88311 D56 -2.02059 0.00012 0.00000 -0.22327 -0.22464 -2.24523 D57 0.01001 0.00028 0.00000 -0.22253 -0.22309 -0.21308 D58 -0.26063 -0.00008 0.00000 0.05608 0.05146 -0.20917 D59 -2.41324 -0.00075 0.00000 0.06641 0.06677 -2.34647 D60 1.79996 -0.00029 0.00000 0.05630 0.05490 1.85487 D61 1.15644 0.00008 0.00000 -0.02575 -0.02594 1.13050 D62 -1.83707 0.00033 0.00000 -0.00126 -0.00195 -1.83902 D63 -0.58124 -0.00016 0.00000 -0.05758 -0.05627 -0.63751 D64 2.70843 0.00010 0.00000 -0.03310 -0.03228 2.67615 D65 2.95428 0.00016 0.00000 -0.02344 -0.02297 2.93131 D66 -0.03923 0.00042 0.00000 0.00105 0.00103 -0.03821 D67 1.18535 0.00014 0.00000 0.13102 0.12943 1.31479 D68 -0.97384 -0.00006 0.00000 0.13163 0.13113 -0.84271 D69 -2.99131 -0.00003 0.00000 0.13488 0.13366 -2.85764 D70 2.95742 0.00018 0.00000 0.12279 0.12187 3.07929 D71 0.79823 -0.00002 0.00000 0.12339 0.12357 0.92180 D72 -1.21924 0.00001 0.00000 0.12665 0.12610 -1.09314 D73 -0.57663 0.00065 0.00000 0.15329 0.15243 -0.42419 D74 -2.73582 0.00045 0.00000 0.15390 0.15413 -2.58169 D75 1.52989 0.00048 0.00000 0.15716 0.15667 1.68656 D76 1.84226 -0.00062 0.00000 -0.01692 -0.01668 1.82558 D77 -1.14224 -0.00042 0.00000 -0.01813 -0.01837 -1.16061 D78 -2.70262 -0.00035 0.00000 -0.04335 -0.04408 -2.74669 D79 0.59607 -0.00015 0.00000 -0.04456 -0.04576 0.55030 D80 0.03379 -0.00013 0.00000 -0.01481 -0.01510 0.01869 D81 -2.95071 0.00006 0.00000 -0.01602 -0.01678 -2.96749 D82 0.38862 0.00001 0.00000 0.18757 0.18612 0.57474 D83 -0.00396 0.00006 0.00000 -0.00217 -0.00220 -0.00616 D84 2.99053 -0.00030 0.00000 -0.02769 -0.02743 2.96310 D85 -2.98892 0.00020 0.00000 -0.00366 -0.00415 -2.99307 D86 0.00557 -0.00016 0.00000 -0.02918 -0.02938 -0.02381 D87 0.01609 -0.00019 0.00000 -0.03996 -0.04047 -0.02438 D88 -3.11666 -0.00019 0.00000 -0.02120 -0.02197 -3.13863 D89 -0.67961 -0.00012 0.00000 -0.06795 -0.06723 -0.74683 D90 2.47764 -0.00012 0.00000 -0.03812 -0.03772 2.43992 D91 -0.01008 -0.00001 0.00000 0.03174 0.03214 0.02206 D92 3.11979 0.00000 0.00000 0.00945 0.01020 3.12998 Item Value Threshold Converged? Maximum Force 0.006660 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.418155 0.001800 NO RMS Displacement 0.081110 0.001200 NO Predicted change in Energy=-9.770379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410715 0.796669 -0.992474 2 6 0 0.392437 -0.616358 -1.058789 3 6 0 -2.317527 -0.762415 -0.637264 4 6 0 -1.224129 -1.334877 0.185621 5 6 0 -1.285928 1.377820 0.194031 6 6 0 -2.269598 0.760291 -0.739635 7 1 0 -2.323407 -1.222462 -1.657817 8 1 0 -3.280537 -1.057513 -0.133376 9 1 0 -2.042725 1.071311 -1.795664 10 1 0 -3.285178 1.181321 -0.497997 11 1 0 -1.164900 2.473657 0.119854 12 1 0 -1.024748 -2.409291 0.066626 13 6 0 -0.898360 0.701723 1.366126 14 1 0 -0.488357 1.255793 2.225584 15 6 0 -0.866484 -0.695729 1.349103 16 1 0 -0.414389 -1.256471 2.177970 17 1 0 0.070433 1.482828 -1.775469 18 1 0 0.001404 -1.215978 -1.885157 19 6 0 1.545373 1.173444 -0.099383 20 6 0 1.513377 -1.118445 -0.215274 21 8 0 2.018534 2.233841 0.287568 22 8 0 1.963679 -2.221837 0.055920 23 8 0 2.195753 -0.006256 0.331772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414700 0.000000 3 C 3.162312 2.746438 0.000000 4 C 2.933276 2.162894 1.483365 0.000000 5 C 2.150378 2.891922 2.517112 2.713414 0.000000 6 C 2.692458 3.013876 1.526895 2.517704 1.490196 7 H 3.463379 2.846402 1.119467 2.149259 3.356661 8 H 4.219169 3.813364 1.126221 2.099406 3.164887 9 H 2.596133 3.053067 2.186311 3.222628 2.150715 10 H 3.748612 4.131705 2.175742 3.323629 2.124739 11 H 2.555803 3.655502 3.517661 3.809563 1.104993 12 H 3.668845 2.547466 2.208832 1.099217 3.798244 13 C 2.699201 3.046918 2.858549 2.376437 1.407524 14 H 3.372688 3.881734 3.951572 3.378518 2.185914 15 C 3.056383 2.718296 2.460818 1.374813 2.410339 16 H 3.866251 3.396663 3.433885 2.152041 3.411024 17 H 1.095302 2.241405 3.469723 3.668954 2.393672 18 H 2.239457 1.093314 2.672152 2.409188 3.564833 19 C 1.492320 2.335190 4.354177 3.747404 2.853791 20 C 2.342555 1.490006 3.870486 2.775157 3.772927 21 O 2.507799 3.546900 5.351102 4.822966 3.414819 22 O 3.552774 2.507776 4.575931 3.311441 4.851448 23 O 2.363193 2.357506 4.677660 3.671809 3.749232 6 7 8 9 10 6 C 0.000000 7 H 2.185694 0.000000 8 H 2.166555 1.807547 0.000000 9 H 1.124012 2.314990 2.971073 0.000000 10 H 1.125637 2.836963 2.268336 1.799926 0.000000 11 H 2.212398 4.261872 4.124223 2.531079 2.558799 12 H 3.499422 2.463490 2.637402 4.076639 4.280285 13 C 2.513555 3.857133 3.319366 3.382763 3.066247 14 H 3.494405 4.958827 4.325778 4.315151 3.904567 15 C 2.907155 3.382550 2.855921 3.794145 3.575637 16 H 4.002692 4.284713 3.687371 4.884650 4.620071 17 H 2.659089 3.614264 4.514289 2.152949 3.603188 18 H 3.221073 2.335909 3.723572 3.068902 4.298009 19 C 3.890324 4.810046 5.316741 3.970169 4.846976 20 C 4.256231 4.100325 4.795001 4.465257 5.328695 21 O 4.649148 5.880731 6.252229 4.710112 5.463906 22 O 5.238953 4.723849 5.375248 5.506764 6.280033 23 O 4.655628 5.085315 5.595647 4.863315 5.669168 11 12 13 14 15 11 H 0.000000 12 H 4.885249 0.000000 13 C 2.182657 3.373882 0.000000 14 H 2.524877 4.287383 1.101710 0.000000 15 C 3.412495 2.146180 1.397919 2.172473 0.000000 16 H 4.325848 2.481795 2.174359 2.513804 1.098108 17 H 2.469825 4.443120 3.379098 4.046259 3.922611 18 H 4.358181 2.507277 3.880463 4.821588 3.388854 19 C 3.014000 4.412377 2.888264 3.090034 3.377718 20 C 4.493182 2.861438 3.410324 3.949904 2.879185 21 O 3.196857 5.555993 3.466835 3.316171 4.246478 22 O 5.642673 2.994319 4.295941 4.776383 3.465711 23 O 4.181970 4.026972 3.338361 3.519054 3.299642 16 17 18 19 20 16 H 0.000000 17 H 4.834096 0.000000 18 H 4.084547 2.701916 0.000000 19 C 3.864128 2.253981 3.358894 0.000000 20 C 3.076191 3.359005 2.254791 2.295040 0.000000 21 O 4.655643 2.935173 4.548714 1.223950 3.427223 22 O 3.330201 4.545647 2.937695 3.424476 1.222208 23 O 3.432830 3.342876 3.345649 1.414420 1.414871 21 22 23 21 O 0.000000 22 O 4.462033 0.000000 23 O 2.247531 2.244716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299586 -0.735851 -1.021880 2 6 0 -0.255502 0.678066 -1.038355 3 6 0 2.422904 0.762792 -0.436786 4 6 0 1.286746 1.326551 0.332429 5 6 0 1.306578 -1.385591 0.251776 6 6 0 2.358627 -0.754603 -0.594232 7 1 0 2.502679 1.256333 -1.438415 8 1 0 3.355186 1.024156 0.138466 9 1 0 2.196769 -1.026351 -1.672823 10 1 0 3.349655 -1.201063 -0.301669 11 1 0 1.174014 -2.476082 0.132340 12 1 0 1.111967 2.407637 0.237652 13 6 0 0.853333 -0.742175 1.418699 14 1 0 0.379482 -1.317278 2.230171 15 6 0 0.843909 0.655414 1.447589 16 1 0 0.347029 1.196088 2.264058 17 1 0 0.080818 -1.401431 -1.804173 18 1 0 0.197946 1.297917 -1.816496 19 6 0 -1.495956 -1.122276 -0.217893 20 6 0 -1.421563 1.171294 -0.252769 21 8 0 -2.009548 -2.186543 0.100875 22 8 0 -1.871834 2.272741 0.026269 23 8 0 -2.155179 0.053596 0.210284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2513808 0.8627566 0.6521438 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6628993994 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.496903140252E-01 A.U. after 16 cycles Convg = 0.3138D-08 -V/T = 0.9989 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 0.001006131 -0.005354407 0.002729032 2 6 -0.000251992 0.002889508 0.002585744 3 6 -0.004667612 0.004925821 -0.003841964 4 6 -0.003133694 -0.011546028 -0.015868785 5 6 0.007307211 -0.006722420 0.010357335 6 6 -0.000949569 -0.001771729 0.000753890 7 1 -0.000050892 0.000522220 -0.001267278 8 1 -0.001570262 -0.000499354 -0.001409376 9 1 -0.000845764 -0.000634192 0.000615961 10 1 -0.000123901 -0.000814418 0.000101815 11 1 -0.000045392 -0.002373631 0.001073291 12 1 -0.000084521 -0.003200273 -0.001042170 13 6 -0.005322127 0.008157659 -0.008185800 14 1 -0.000463694 0.000003031 -0.001475387 15 6 0.007943588 0.014414542 0.016504948 16 1 0.001445710 0.000136089 0.002553317 17 1 0.001159455 -0.000962111 0.000967895 18 1 0.000303298 0.000593303 0.000344517 19 6 0.003841912 -0.001177308 -0.000967858 20 6 0.003537498 0.005903192 -0.003394799 21 8 -0.003053001 -0.008820901 -0.001683749 22 8 -0.002063991 0.005118461 0.000197782 23 8 -0.003918391 0.001212946 0.000351640 ------------------------------------------------------------------- Cartesian Forces: Max 0.016504948 RMS 0.004932430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021898064 RMS 0.002714907 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.06089 -0.00166 0.00411 0.01489 0.01572 Eigenvalues --- 0.01674 0.01820 0.02036 0.02382 0.02667 Eigenvalues --- 0.02814 0.03295 0.03440 0.03654 0.03889 Eigenvalues --- 0.04144 0.04527 0.04862 0.05154 0.05284 Eigenvalues --- 0.05625 0.06502 0.07255 0.07302 0.07432 Eigenvalues --- 0.07734 0.08373 0.08591 0.09727 0.10349 Eigenvalues --- 0.10707 0.12896 0.13506 0.14525 0.15515 Eigenvalues --- 0.15826 0.15990 0.19506 0.22491 0.24987 Eigenvalues --- 0.25689 0.26833 0.27978 0.30170 0.31457 Eigenvalues --- 0.31473 0.31645 0.31652 0.31695 0.31752 Eigenvalues --- 0.31761 0.34287 0.34367 0.35030 0.37238 Eigenvalues --- 0.40574 0.44824 0.47577 0.49047 0.59651 Eigenvalues --- 0.68534 0.90924 0.983831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D24 1 0.52928 0.49865 0.19613 -0.17067 -0.14388 D39 D79 D8 D6 D38 1 0.14312 -0.13641 -0.13436 0.13206 0.12770 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08753 -0.12530 -0.00161 -0.06089 2 R2 -0.40468 0.49865 -0.00108 -0.00166 3 R3 0.01429 -0.01051 -0.00082 0.00411 4 R4 0.01172 0.00365 0.00131 0.01489 5 R5 -0.37972 0.52928 0.00116 0.01572 6 R6 0.01534 -0.01333 -0.00051 0.01674 7 R7 0.01749 -0.00294 -0.00079 0.01820 8 R8 0.02988 0.00364 0.00154 0.02036 9 R9 -0.00266 0.00935 -0.00081 0.02382 10 R10 -0.00032 0.00420 0.00182 0.02667 11 R11 0.00983 0.00181 0.00120 0.02814 12 R12 0.01026 -0.00626 0.00121 0.03295 13 R13 0.07532 -0.12118 -0.00059 0.03440 14 R14 0.02745 -0.00337 0.00082 0.03654 15 R15 0.00728 0.00393 0.00096 0.03889 16 R16 0.04560 -0.05023 0.00014 0.04144 17 R17 -0.00266 0.00353 0.00075 0.04527 18 R18 -0.00352 0.00217 0.00088 0.04862 19 R19 0.09388 0.12073 -0.00010 0.05154 20 R20 -0.00439 0.00768 0.00018 0.05284 21 R21 -0.03539 0.08648 0.00067 0.05625 22 R22 -0.00253 0.00131 0.00106 0.06502 23 R23 -0.00199 -0.01530 -0.00080 0.07255 24 R24 -0.01382 -0.01727 -0.00060 0.07302 25 R25 0.00567 -0.01050 -0.00041 0.07432 26 R26 -0.01346 -0.01250 -0.00076 0.07734 27 A1 0.04723 -0.02085 -0.00098 0.08373 28 A2 -0.07298 0.04255 -0.00051 0.08591 29 A3 -0.02147 0.01928 -0.00127 0.09727 30 A4 0.06665 -0.04449 -0.00040 0.10349 31 A5 0.06046 -0.05643 0.00160 0.10707 32 A6 0.00580 -0.00057 -0.00252 0.12896 33 A7 -0.02195 -0.00491 -0.00082 0.13506 34 A8 -0.07583 0.04173 0.00239 0.14525 35 A9 -0.01797 0.00900 0.00208 0.15515 36 A10 0.10613 -0.06765 -0.00247 0.15826 37 A11 0.09144 -0.06607 0.00250 0.15990 38 A12 0.01212 0.01495 -0.00515 0.19506 39 A13 -0.02772 0.02808 -0.00625 0.22491 40 A14 -0.02702 0.00261 0.00565 0.24987 41 A15 0.01161 -0.01431 -0.00617 0.25689 42 A16 0.00463 0.00235 0.00576 0.26833 43 A17 -0.00245 -0.01161 -0.00017 0.27978 44 A18 0.04632 -0.01031 -0.00587 0.30170 45 A19 0.06027 -0.06361 -0.00195 0.31457 46 A20 0.05343 -0.03602 -0.00138 0.31473 47 A21 0.05449 -0.04367 -0.00025 0.31645 48 A22 -0.00806 0.00071 0.00163 0.31652 49 A23 -0.04046 0.04117 0.00027 0.31695 50 A24 -0.02153 0.01769 0.00088 0.31752 51 A25 0.05931 -0.05078 -0.00076 0.31761 52 A26 0.06360 -0.04537 -0.00640 0.34287 53 A27 0.05050 -0.04614 0.00015 0.34367 54 A28 -0.00697 0.01003 -0.01819 0.35030 55 A29 -0.03910 0.02785 -0.01780 0.37238 56 A30 -0.01720 0.01408 -0.00246 0.40574 57 A31 0.00277 0.00153 0.00086 0.44824 58 A32 -0.00399 0.00863 -0.00482 0.47577 59 A33 -0.00037 -0.00616 -0.00991 0.49047 60 A34 -0.00889 0.00952 -0.00003 0.59651 61 A35 0.00133 -0.00755 -0.00491 0.68534 62 A36 0.00982 -0.00705 -0.00364 0.90924 63 A37 0.02559 -0.04144 -0.01091 0.98383 64 A38 -0.00268 0.01199 0.000001000.00000 65 A39 -0.02379 0.01697 0.000001000.00000 66 A40 0.03223 -0.03325 0.000001000.00000 67 A41 -0.00842 0.01691 0.000001000.00000 68 A42 -0.00828 0.00345 0.000001000.00000 69 A43 0.02406 -0.03281 0.000001000.00000 70 A44 -0.01067 0.00404 0.000001000.00000 71 A45 0.01838 -0.01006 0.000001000.00000 72 A46 -0.00749 0.00706 0.000001000.00000 73 A47 0.00200 0.00071 0.000001000.00000 74 A48 0.01334 -0.00198 0.000001000.00000 75 A49 -0.01529 0.00176 0.000001000.00000 76 A50 -0.04638 0.04070 0.000001000.00000 77 A51 0.00774 -0.01588 0.000001000.00000 78 D1 0.01266 0.00304 0.000001000.00000 79 D2 0.09807 -0.07026 0.000001000.00000 80 D3 -0.07413 0.07587 0.000001000.00000 81 D4 -0.08017 0.05922 0.000001000.00000 82 D5 0.00523 -0.01407 0.000001000.00000 83 D6 -0.16696 0.13206 0.000001000.00000 84 D7 0.09138 -0.06107 0.000001000.00000 85 D8 0.17678 -0.13436 0.000001000.00000 86 D9 0.00459 0.01176 0.000001000.00000 87 D10 0.00569 -0.01347 0.000001000.00000 88 D11 -0.00813 -0.00711 0.000001000.00000 89 D12 -0.01679 -0.00035 0.000001000.00000 90 D13 -0.03830 0.01151 0.000001000.00000 91 D14 -0.05213 0.01787 0.000001000.00000 92 D15 -0.06079 0.02463 0.000001000.00000 93 D16 -0.01117 -0.00481 0.000001000.00000 94 D17 -0.02500 0.00155 0.000001000.00000 95 D18 -0.03366 0.00830 0.000001000.00000 96 D19 0.00473 0.02322 0.000001000.00000 97 D20 -0.00397 -0.01715 0.000001000.00000 98 D21 0.07392 -0.01608 0.000001000.00000 99 D22 0.06523 -0.05646 0.000001000.00000 100 D23 0.19153 -0.10351 0.000001000.00000 101 D24 0.18284 -0.14388 0.000001000.00000 102 D25 -0.01593 0.00689 0.000001000.00000 103 D26 -0.00217 -0.01184 0.000001000.00000 104 D27 0.00136 -0.01257 0.000001000.00000 105 D28 0.02790 -0.00938 0.000001000.00000 106 D29 0.04166 -0.02811 0.000001000.00000 107 D30 0.04518 -0.02883 0.000001000.00000 108 D31 -0.00428 -0.01130 0.000001000.00000 109 D32 0.00948 -0.03003 0.000001000.00000 110 D33 0.01300 -0.03076 0.000001000.00000 111 D34 -0.00489 -0.01804 0.000001000.00000 112 D35 -0.00362 -0.00262 0.000001000.00000 113 D36 -0.01210 0.01064 0.000001000.00000 114 D37 -0.01082 0.02606 0.000001000.00000 115 D38 -0.19405 0.12770 0.000001000.00000 116 D39 -0.19278 0.14312 0.000001000.00000 117 D40 0.00005 -0.03211 0.000001000.00000 118 D41 -0.09145 0.04287 0.000001000.00000 119 D42 0.08956 -0.11083 0.000001000.00000 120 D43 -0.03610 -0.00567 0.000001000.00000 121 D44 -0.12760 0.06931 0.000001000.00000 122 D45 0.05341 -0.08439 0.000001000.00000 123 D46 0.01145 -0.02456 0.000001000.00000 124 D47 -0.08005 0.05042 0.000001000.00000 125 D48 0.10095 -0.10328 0.000001000.00000 126 D49 0.04375 0.00218 0.000001000.00000 127 D50 0.03114 0.02222 0.000001000.00000 128 D51 0.04051 0.01503 0.000001000.00000 129 D52 0.09687 -0.02435 0.000001000.00000 130 D53 0.08426 -0.00431 0.000001000.00000 131 D54 0.09364 -0.01149 0.000001000.00000 132 D55 0.03968 -0.00634 0.000001000.00000 133 D56 0.02707 0.01370 0.000001000.00000 134 D57 0.03644 0.00651 0.000001000.00000 135 D58 0.01950 -0.01446 0.000001000.00000 136 D59 0.04721 -0.03313 0.000001000.00000 137 D60 0.01719 -0.02385 0.000001000.00000 138 D61 -0.03156 0.02220 0.000001000.00000 139 D62 -0.08183 0.10646 0.000001000.00000 140 D63 -0.12387 0.11187 0.000001000.00000 141 D64 -0.17414 0.19613 0.000001000.00000 142 D65 0.05986 -0.04288 0.000001000.00000 143 D66 0.00959 0.04138 0.000001000.00000 144 D67 -0.07611 0.04471 0.000001000.00000 145 D68 -0.06621 0.02520 0.000001000.00000 146 D69 -0.07391 0.03272 0.000001000.00000 147 D70 0.02483 -0.03084 0.000001000.00000 148 D71 0.03473 -0.05035 0.000001000.00000 149 D72 0.02703 -0.04282 0.000001000.00000 150 D73 -0.16457 0.12476 0.000001000.00000 151 D74 -0.15467 0.10525 0.000001000.00000 152 D75 -0.16237 0.11278 0.000001000.00000 153 D76 0.09794 -0.08853 0.000001000.00000 154 D77 0.05305 -0.05428 0.000001000.00000 155 D78 0.19052 -0.17067 0.000001000.00000 156 D79 0.14564 -0.13641 0.000001000.00000 157 D80 -0.00452 -0.00959 0.000001000.00000 158 D81 -0.04940 0.02466 0.000001000.00000 159 D82 0.03642 -0.05588 0.000001000.00000 160 D83 0.00168 0.01555 0.000001000.00000 161 D84 0.04869 -0.06509 0.000001000.00000 162 D85 -0.03981 0.04551 0.000001000.00000 163 D86 0.00720 -0.03514 0.000001000.00000 164 D87 0.00137 0.01607 0.000001000.00000 165 D88 -0.00538 -0.01612 0.000001000.00000 166 D89 0.06194 -0.05424 0.000001000.00000 167 D90 0.06005 -0.07051 0.000001000.00000 168 D91 0.00130 -0.00849 0.000001000.00000 169 D92 0.00263 0.00368 0.000001000.00000 RFO step: Lambda0=4.275661768D-05 Lambda=-4.51732314D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07893148 RMS(Int)= 0.00273652 Iteration 2 RMS(Cart)= 0.00320253 RMS(Int)= 0.00075423 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00075423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67340 -0.00757 0.00000 -0.03064 -0.03133 2.64207 R2 4.06363 0.00076 0.00000 0.04524 0.04537 4.10899 R3 2.06982 -0.00165 0.00000 -0.00705 -0.00705 2.06277 R4 2.82008 -0.00316 0.00000 0.00009 -0.00021 2.81986 R5 4.08728 -0.00113 0.00000 0.01702 0.01665 4.10393 R6 2.06606 -0.00069 0.00000 -0.00419 -0.00419 2.06187 R7 2.81570 -0.00434 0.00000 -0.00912 -0.00919 2.80651 R8 2.80315 0.00511 0.00000 0.03127 0.03102 2.83418 R9 2.88541 -0.00311 0.00000 -0.01424 -0.01423 2.87118 R10 2.11549 0.00094 0.00000 0.00310 0.00310 2.11859 R11 2.12825 0.00015 0.00000 0.00237 0.00237 2.13062 R12 2.07722 0.00323 0.00000 0.01178 0.01178 2.08900 R13 2.59802 0.02190 0.00000 0.08967 0.08950 2.68752 R14 2.81606 0.00384 0.00000 0.01096 0.01095 2.82701 R15 2.08813 -0.00243 0.00000 -0.01028 -0.01028 2.07785 R16 2.65984 -0.01237 0.00000 -0.06410 -0.06357 2.59626 R17 2.12407 -0.00092 0.00000 -0.00217 -0.00217 2.12191 R18 2.12715 -0.00017 0.00000 -0.00126 -0.00126 2.12589 R19 10.15775 0.00082 0.00000 -0.08753 -0.08748 10.07026 R20 2.08193 -0.00132 0.00000 -0.00482 -0.00482 2.07711 R21 2.64168 -0.00236 0.00000 0.00110 0.00152 2.64321 R22 2.07512 0.00245 0.00000 0.00871 0.00871 2.08383 R23 2.31293 -0.00935 0.00000 -0.01375 -0.01375 2.29918 R24 2.67287 -0.00720 0.00000 -0.02331 -0.02306 2.64981 R25 2.30964 -0.00537 0.00000 -0.00829 -0.00824 2.30140 R26 2.67372 -0.00572 0.00000 -0.01906 -0.01859 2.65513 A1 1.86044 0.00148 0.00000 -0.00697 -0.00935 1.85108 A2 2.19962 -0.00070 0.00000 0.00973 0.00915 2.20876 A3 1.86508 -0.00023 0.00000 -0.00124 -0.00086 1.86422 A4 1.55081 0.00002 0.00000 -0.03207 -0.03059 1.52022 A5 1.77364 -0.00077 0.00000 0.04588 0.04662 1.82026 A6 2.10118 0.00056 0.00000 -0.00916 -0.00887 2.09231 A7 1.89072 0.00026 0.00000 0.00293 0.00036 1.89109 A8 2.19919 0.00080 0.00000 0.00652 0.00644 2.20563 A9 1.87582 -0.00172 0.00000 -0.01172 -0.01177 1.86405 A10 1.55615 -0.00083 0.00000 -0.00131 -0.00036 1.55579 A11 1.69575 0.00129 0.00000 -0.03122 -0.03030 1.66545 A12 2.10848 0.00072 0.00000 0.01918 0.01912 2.12760 A13 1.98113 -0.00293 0.00000 -0.02079 -0.02251 1.95862 A14 1.92944 0.00054 0.00000 0.02535 0.02629 1.95572 A15 1.85560 0.00147 0.00000 0.00000 -0.00049 1.85510 A16 1.92716 0.00107 0.00000 0.00208 0.00263 1.92979 A17 1.89457 0.00121 0.00000 0.00063 0.00172 1.89629 A18 1.87100 -0.00126 0.00000 -0.00730 -0.00769 1.86331 A19 1.67453 0.00089 0.00000 0.01274 0.01263 1.68716 A20 1.69799 0.00009 0.00000 -0.01328 -0.01260 1.68540 A21 1.70927 -0.00203 0.00000 -0.00309 -0.00391 1.70536 A22 2.03852 -0.00001 0.00000 0.01215 0.01262 2.05115 A23 2.07351 -0.00157 0.00000 -0.02651 -0.02717 2.04635 A24 2.09305 0.00203 0.00000 0.01593 0.01629 2.10934 A25 1.63396 -0.00146 0.00000 -0.00261 -0.00318 1.63078 A26 1.71586 0.00067 0.00000 0.02132 0.02230 1.73816 A27 1.68344 0.00149 0.00000 -0.00063 -0.00115 1.68229 A28 2.02773 -0.00045 0.00000 -0.00944 -0.00896 2.01878 A29 2.09954 0.00349 0.00000 0.02202 0.02144 2.12098 A30 2.09683 -0.00325 0.00000 -0.01876 -0.01867 2.07816 A31 1.97357 0.00221 0.00000 0.00734 0.00470 1.97827 A32 1.92333 -0.00172 0.00000 -0.01220 -0.01123 1.91210 A33 1.90742 -0.00043 0.00000 -0.00273 -0.00229 1.90513 A34 1.91850 0.00001 0.00000 -0.00350 -0.00287 1.91563 A35 1.88185 -0.00049 0.00000 0.01430 0.01524 1.89709 A36 1.85490 0.00034 0.00000 -0.00325 -0.00368 1.85122 A37 0.70483 -0.00122 0.00000 0.00452 0.00262 0.70745 A38 2.10659 -0.00203 0.00000 -0.01033 -0.00999 2.09660 A39 2.06726 0.00247 0.00000 0.00046 -0.00076 2.06650 A40 2.09875 -0.00053 0.00000 0.00399 0.00389 2.10263 A41 2.05909 -0.00379 0.00000 -0.00714 -0.00871 2.05038 A42 2.10423 0.00350 0.00000 0.01828 0.01870 2.12292 A43 2.10676 0.00024 0.00000 -0.00521 -0.00486 2.10190 A44 2.34882 0.00070 0.00000 0.00433 0.00461 2.35343 A45 1.89807 0.00194 0.00000 0.01305 0.01223 1.91031 A46 2.03585 -0.00261 0.00000 -0.01670 -0.01642 2.01943 A47 2.35604 -0.00121 0.00000 -0.00776 -0.00815 2.34789 A48 1.89318 0.00297 0.00000 0.02257 0.02152 1.91471 A49 2.03328 -0.00172 0.00000 -0.01243 -0.01309 2.02019 A50 0.97301 0.00078 0.00000 0.03098 0.02986 1.00287 A51 1.89231 -0.00292 0.00000 -0.02154 -0.02151 1.87079 D1 -0.07441 0.00131 0.00000 -0.11156 -0.11090 -0.18532 D2 1.71992 0.00082 0.00000 -0.10762 -0.10781 1.61210 D3 -1.88959 0.00047 0.00000 -0.07257 -0.07215 -1.96174 D4 -1.83736 0.00041 0.00000 -0.06818 -0.06723 -1.90459 D5 -0.04303 -0.00008 0.00000 -0.06424 -0.06414 -0.10717 D6 2.63065 -0.00043 0.00000 -0.02919 -0.02848 2.60217 D7 1.81155 0.00096 0.00000 -0.06344 -0.06278 1.74878 D8 -2.67730 0.00047 0.00000 -0.05950 -0.05969 -2.73699 D9 -0.00362 0.00012 0.00000 -0.02445 -0.02402 -0.02764 D10 -1.05730 -0.00026 0.00000 0.09531 0.09613 -0.96117 D11 -3.10160 0.00039 0.00000 0.10236 0.10263 -2.99897 D12 1.05548 0.00325 0.00000 0.11716 0.11721 1.17270 D13 1.16694 -0.00070 0.00000 0.09269 0.09368 1.26062 D14 -0.87737 -0.00005 0.00000 0.09974 0.10018 -0.77719 D15 -3.00347 0.00281 0.00000 0.11454 0.11476 -2.88871 D16 -3.00741 -0.00019 0.00000 0.08056 0.08140 -2.92601 D17 1.23146 0.00045 0.00000 0.08761 0.08790 1.31936 D18 -0.89464 0.00331 0.00000 0.10241 0.10248 -0.79215 D19 3.12454 -0.00015 0.00000 0.01884 0.01925 -3.13939 D20 0.01726 -0.00082 0.00000 -0.00704 -0.00703 0.01022 D21 -1.21205 0.00108 0.00000 0.02943 0.02805 -1.18399 D22 1.96386 0.00041 0.00000 0.00354 0.00177 1.96562 D23 0.45586 0.00078 0.00000 0.01684 0.01727 0.47313 D24 -2.65142 0.00012 0.00000 -0.00904 -0.00902 -2.66044 D25 1.15368 0.00023 0.00000 0.08717 0.08637 1.24005 D26 -3.06908 0.00041 0.00000 0.09970 0.09940 -2.96968 D27 -0.94488 0.00206 0.00000 0.11226 0.11236 -0.83252 D28 -1.07885 -0.00036 0.00000 0.07996 0.07947 -0.99938 D29 0.98158 -0.00017 0.00000 0.09250 0.09250 1.07408 D30 3.10578 0.00147 0.00000 0.10505 0.10547 -3.07194 D31 3.09324 -0.00105 0.00000 0.06260 0.06177 -3.12817 D32 -1.12951 -0.00086 0.00000 0.07514 0.07480 -1.05471 D33 0.99469 0.00078 0.00000 0.08769 0.08776 1.08245 D34 -3.11013 -0.00038 0.00000 -0.02625 -0.02718 -3.13731 D35 -0.01115 0.00063 0.00000 0.04813 0.04812 0.03698 D36 1.22125 -0.00072 0.00000 -0.01419 -0.01340 1.20785 D37 -1.96295 0.00029 0.00000 0.06019 0.06190 -1.90105 D38 -0.40729 -0.00064 0.00000 0.00315 0.00298 -0.40431 D39 2.69169 0.00038 0.00000 0.07754 0.07829 2.76998 D40 -1.07408 0.00041 0.00000 0.07341 0.07422 -0.99986 D41 -2.84162 -0.00017 0.00000 0.07920 0.07906 -2.76255 D42 0.71404 -0.00179 0.00000 0.07124 0.07065 0.78469 D43 1.10246 0.00004 0.00000 0.08041 0.08106 1.18352 D44 -0.66508 -0.00054 0.00000 0.08621 0.08590 -0.57917 D45 2.89058 -0.00216 0.00000 0.07824 0.07749 2.96807 D46 3.12752 -0.00036 0.00000 0.08468 0.08521 -3.07045 D47 1.35998 -0.00094 0.00000 0.09047 0.09005 1.45004 D48 -1.36755 -0.00256 0.00000 0.08251 0.08164 -1.28591 D49 -0.17604 -0.00049 0.00000 -0.12362 -0.12308 -0.29912 D50 1.97880 -0.00018 0.00000 -0.13210 -0.13188 1.84692 D51 -2.27224 -0.00100 0.00000 -0.14463 -0.14397 -2.41620 D52 -2.35381 0.00016 0.00000 -0.14318 -0.14287 -2.49669 D53 -0.19897 0.00048 0.00000 -0.15165 -0.15167 -0.35065 D54 1.83318 -0.00035 0.00000 -0.16419 -0.16376 1.66942 D55 1.88311 0.00036 0.00000 -0.13591 -0.13608 1.74703 D56 -2.24523 0.00068 0.00000 -0.14438 -0.14488 -2.39011 D57 -0.21308 -0.00015 0.00000 -0.15691 -0.15697 -0.37005 D58 -0.20917 0.00051 0.00000 0.00255 0.00174 -0.20743 D59 -2.34647 0.00248 0.00000 0.02703 0.02788 -2.31859 D60 1.85487 0.00126 0.00000 0.02830 0.02813 1.88299 D61 1.13050 -0.00012 0.00000 0.03286 0.03154 1.16204 D62 -1.83902 0.00025 0.00000 -0.00510 -0.00556 -1.84458 D63 -0.63751 0.00043 0.00000 0.02647 0.02587 -0.61164 D64 2.67615 0.00080 0.00000 -0.01148 -0.01124 2.66492 D65 2.93131 -0.00071 0.00000 0.01960 0.01853 2.94984 D66 -0.03821 -0.00035 0.00000 -0.01836 -0.01858 -0.05678 D67 1.31479 -0.00053 0.00000 0.06289 0.06243 1.37721 D68 -0.84271 0.00011 0.00000 0.07616 0.07583 -0.76688 D69 -2.85764 -0.00003 0.00000 0.07395 0.07327 -2.78438 D70 3.07929 -0.00061 0.00000 0.08404 0.08440 -3.11949 D71 0.92180 0.00003 0.00000 0.09731 0.09781 1.01960 D72 -1.09314 -0.00010 0.00000 0.09509 0.09524 -0.99790 D73 -0.42419 -0.00197 0.00000 0.06161 0.06223 -0.36197 D74 -2.58169 -0.00132 0.00000 0.07487 0.07563 -2.50606 D75 1.68656 -0.00146 0.00000 0.07266 0.07307 1.75963 D76 1.82558 0.00056 0.00000 -0.00695 -0.00573 1.81985 D77 -1.16061 0.00119 0.00000 0.03557 0.03751 -1.12310 D78 -2.74669 0.00043 0.00000 -0.00607 -0.00596 -2.75265 D79 0.55030 0.00107 0.00000 0.03645 0.03728 0.58758 D80 0.01869 -0.00033 0.00000 -0.02701 -0.02647 -0.00778 D81 -2.96749 0.00031 0.00000 0.01551 0.01676 -2.95073 D82 0.57474 -0.00008 0.00000 0.10446 0.10545 0.68019 D83 -0.00616 -0.00036 0.00000 -0.07682 -0.07622 -0.08238 D84 2.96310 -0.00039 0.00000 -0.03638 -0.03714 2.92596 D85 -2.99307 0.00042 0.00000 -0.03317 -0.03155 -3.02462 D86 -0.02381 0.00038 0.00000 0.00726 0.00753 -0.01628 D87 -0.02438 0.00127 0.00000 0.03783 0.03720 0.01283 D88 -3.13863 0.00069 0.00000 0.01686 0.01618 -3.12246 D89 -0.74683 0.00125 0.00000 -0.01124 -0.01048 -0.75731 D90 2.43992 0.00009 0.00000 -0.09070 -0.08981 2.35011 D91 0.02206 -0.00118 0.00000 -0.05276 -0.05234 -0.03028 D92 3.12998 -0.00039 0.00000 0.00594 0.00721 3.13719 Item Value Threshold Converged? Maximum Force 0.021898 0.000450 NO RMS Force 0.002715 0.000300 NO Maximum Displacement 0.291197 0.001800 NO RMS Displacement 0.078997 0.001200 NO Predicted change in Energy=-3.398108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441324 0.820778 -0.953389 2 6 0 0.385185 -0.567926 -1.105356 3 6 0 -2.338808 -0.793896 -0.604628 4 6 0 -1.184176 -1.334123 0.185515 5 6 0 -1.325864 1.373026 0.186797 6 6 0 -2.262892 0.713944 -0.775269 7 1 0 -2.440051 -1.298411 -1.600669 8 1 0 -3.268336 -1.043948 -0.017553 9 1 0 -1.959422 0.958193 -1.828394 10 1 0 -3.289314 1.153213 -0.637197 11 1 0 -1.257907 2.467865 0.111150 12 1 0 -0.937481 -2.404670 0.062670 13 6 0 -0.950061 0.760188 1.357590 14 1 0 -0.580462 1.360782 2.200702 15 6 0 -0.818786 -0.632331 1.367273 16 1 0 -0.329176 -1.141281 2.214169 17 1 0 0.133521 1.568027 -1.687152 18 1 0 -0.060222 -1.109925 -1.941022 19 6 0 1.579127 1.108456 -0.031796 20 6 0 1.507069 -1.132250 -0.312538 21 8 0 2.069556 2.118632 0.436524 22 8 0 1.919914 -2.257756 -0.098175 23 8 0 2.192696 -0.095522 0.342622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398122 0.000000 3 C 3.233875 2.778836 0.000000 4 C 2.929668 2.171704 1.499782 0.000000 5 C 2.174386 2.892169 2.519516 2.710855 0.000000 6 C 2.712181 2.960483 1.519363 2.506255 1.495988 7 H 3.634867 2.959882 1.121108 2.183793 3.401915 8 H 4.256122 3.841630 1.127477 2.114039 3.107527 9 H 2.558925 2.889464 2.170565 3.148261 2.152783 10 H 3.758743 4.084536 2.166969 3.360849 2.140659 11 H 2.594904 3.660009 3.509953 3.803430 1.099551 12 H 3.651985 2.547029 2.236872 1.105450 3.799636 13 C 2.698194 3.100463 2.862533 2.411371 1.373883 14 H 3.359158 3.947456 3.950228 3.418767 2.147461 15 C 3.014113 2.750924 2.494988 1.422173 2.381618 16 H 3.804835 3.443587 3.479211 2.209898 3.380142 17 H 1.091573 2.228030 3.586496 3.696712 2.383173 18 H 2.225889 1.091095 2.660409 2.415718 3.506352 19 C 1.492208 2.321267 4.392868 3.694490 2.925192 20 C 2.315345 1.485141 3.871766 2.744378 3.814611 21 O 2.503482 3.525917 5.385211 4.750926 3.485279 22 O 3.520652 2.495061 4.531677 3.250992 4.878407 23 O 2.363589 2.363663 4.681831 3.600289 3.815911 6 7 8 9 10 6 C 0.000000 7 H 2.182257 0.000000 8 H 2.162230 1.804734 0.000000 9 H 1.122864 2.318431 3.000162 0.000000 10 H 1.124973 2.767668 2.282963 1.795994 0.000000 11 H 2.207254 4.302629 4.048607 2.555986 2.532774 12 H 3.490646 2.499644 2.700163 3.991156 4.321975 13 C 2.504945 3.899897 3.243505 3.347911 3.099314 14 H 3.479277 4.997980 4.234153 4.277525 3.928694 15 C 2.913483 3.446860 2.843847 3.747412 3.648229 16 H 4.014704 4.362736 3.691708 4.838161 4.707165 17 H 2.702551 3.853209 4.602457 2.184550 3.604202 18 H 3.088241 2.411421 3.741133 2.810116 4.153165 19 C 3.933128 4.940461 5.303860 3.971356 4.906142 20 C 4.223169 4.155315 4.785322 4.322537 5.322973 21 O 4.712928 6.013559 6.221028 4.765410 5.549991 22 O 5.175453 4.710321 5.328955 5.327779 6.249904 23 O 4.664459 5.165817 5.554467 4.802469 5.707172 11 12 13 14 15 11 H 0.000000 12 H 4.883300 0.000000 13 C 2.136479 3.419547 0.000000 14 H 2.459836 4.344798 1.099161 0.000000 15 C 3.373705 2.203920 1.398726 2.173454 0.000000 16 H 4.279154 2.568099 2.175962 2.514686 1.102715 17 H 2.445337 4.471157 3.331247 3.958299 3.883036 18 H 4.294931 2.541796 3.894865 4.850662 3.427583 19 C 3.149157 4.322532 2.906626 3.116334 3.276845 20 C 4.559105 2.781305 3.522519 4.109668 2.912265 21 O 3.361524 5.444474 3.436833 3.272500 4.095926 22 O 5.698583 2.865686 4.411801 4.962915 3.505712 23 O 4.304787 3.899813 3.411645 3.641935 3.226003 16 17 18 19 20 16 H 0.000000 17 H 4.772289 0.000000 18 H 4.164004 2.696926 0.000000 19 C 3.707734 2.245258 3.354671 0.000000 20 C 3.123480 3.326814 2.260278 2.259374 0.000000 21 O 4.420517 2.925986 4.540072 1.216676 3.383152 22 O 3.413481 4.511392 2.938458 3.384068 1.217848 23 O 3.310006 3.335802 3.364474 1.402219 1.405036 21 22 23 21 O 0.000000 22 O 4.411469 0.000000 23 O 2.219562 2.223503 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312687 -0.704941 -1.043076 2 6 0 -0.257636 0.692068 -1.034062 3 6 0 2.425868 0.861416 -0.332591 4 6 0 1.217768 1.308732 0.435362 5 6 0 1.380343 -1.381283 0.141899 6 6 0 2.373141 -0.617655 -0.676150 7 1 0 2.588139 1.474918 -1.256802 8 1 0 3.312968 1.044183 0.338865 9 1 0 2.141204 -0.741904 -1.767751 10 1 0 3.391741 -1.069226 -0.520911 11 1 0 1.326093 -2.460672 -0.060561 12 1 0 0.971239 2.386194 0.417544 13 6 0 0.923885 -0.904336 1.346773 14 1 0 0.504609 -1.596206 2.090870 15 6 0 0.781316 0.478179 1.504130 16 1 0 0.233322 0.888319 2.368693 17 1 0 0.048362 -1.364683 -1.834225 18 1 0 0.237256 1.324909 -1.772358 19 6 0 -1.506092 -1.095058 -0.236677 20 6 0 -1.433422 1.163041 -0.258591 21 8 0 -2.018176 -2.151757 0.081847 22 8 0 -1.868250 2.257071 0.053143 23 8 0 -2.152304 0.058835 0.229327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2645259 0.8569040 0.6540916 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9873884682 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.477106432276E-01 A.U. after 15 cycles Convg = 0.5870D-08 -V/T = 0.9990 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 0.002147082 0.008403837 -0.001881041 2 6 -0.000873773 -0.005085055 -0.000022116 3 6 0.006031372 -0.002490117 0.006760857 4 6 0.002552937 0.013968321 0.021483451 5 6 -0.012117278 0.008837888 -0.016202595 6 6 0.001403305 0.001957483 -0.001022131 7 1 0.002607683 0.000346586 0.001049978 8 1 -0.000347033 -0.000887518 -0.001139338 9 1 -0.000281263 0.000778181 -0.000524873 10 1 0.000429197 0.000169948 0.001430232 11 1 0.000621130 0.002797481 -0.002275783 12 1 -0.001262126 0.003945382 0.001760426 13 6 0.008243331 -0.012154804 0.012195982 14 1 0.000731921 -0.000178184 0.002441991 15 6 -0.009683160 -0.017658784 -0.021433758 16 1 -0.000617752 0.000058434 -0.003764115 17 1 -0.000862567 0.001347083 -0.000432118 18 1 0.000166026 -0.000985185 -0.000508526 19 6 -0.003897162 0.002571990 -0.001822741 20 6 -0.002413634 -0.005009855 0.002141013 21 8 0.002886791 0.009575391 0.002812596 22 8 0.003138096 -0.008684374 -0.000225286 23 8 0.001396878 -0.001624127 -0.000822105 ------------------------------------------------------------------- Cartesian Forces: Max 0.021483451 RMS 0.006496292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028222169 RMS 0.003525436 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.06108 -0.00722 0.00420 0.01504 0.01575 Eigenvalues --- 0.01677 0.01847 0.02079 0.02407 0.02709 Eigenvalues --- 0.02842 0.03303 0.03445 0.03748 0.03831 Eigenvalues --- 0.04111 0.04548 0.04871 0.05146 0.05260 Eigenvalues --- 0.05581 0.06497 0.07232 0.07309 0.07429 Eigenvalues --- 0.07796 0.08429 0.08530 0.09741 0.10342 Eigenvalues --- 0.10662 0.13043 0.13409 0.14581 0.15529 Eigenvalues --- 0.15911 0.15934 0.19621 0.22613 0.25033 Eigenvalues --- 0.25784 0.26964 0.27993 0.30200 0.31461 Eigenvalues --- 0.31478 0.31645 0.31657 0.31697 0.31752 Eigenvalues --- 0.31762 0.34331 0.34367 0.35870 0.38575 Eigenvalues --- 0.40486 0.44896 0.47631 0.49356 0.59600 Eigenvalues --- 0.68487 0.90889 0.985431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D39 1 0.52854 0.49761 0.19264 -0.17323 0.14944 D24 D8 D79 D73 D6 1 -0.14324 -0.13831 -0.13680 0.13346 0.13056 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06738 -0.12344 0.00326 -0.06108 2 R2 -0.37764 0.49761 -0.00145 -0.00722 3 R3 0.01450 -0.01036 -0.00045 0.00420 4 R4 0.00034 0.00362 0.00025 0.01504 5 R5 -0.35153 0.52854 -0.00047 0.01575 6 R6 0.01473 -0.01334 -0.00001 0.01677 7 R7 0.01630 -0.00203 0.00029 0.01847 8 R8 0.01949 0.00411 -0.00130 0.02079 9 R9 0.01309 0.00918 0.00020 0.02407 10 R10 -0.00105 0.00385 -0.00111 0.02709 11 R11 0.00832 0.00234 -0.00133 0.02842 12 R12 0.00631 -0.00690 -0.00081 0.03303 13 R13 0.04005 -0.12478 0.00047 0.03445 14 R14 0.02914 -0.00475 -0.00096 0.03748 15 R15 0.00901 0.00425 -0.00002 0.03831 16 R16 0.05072 -0.04690 -0.00008 0.04111 17 R17 -0.00186 0.00362 0.00043 0.04548 18 R18 -0.00284 0.00200 -0.00028 0.04871 19 R19 0.11951 0.10958 0.00056 0.05146 20 R20 -0.00275 0.00795 -0.00069 0.05260 21 R21 -0.04430 0.08656 0.00008 0.05581 22 R22 -0.00438 0.00085 -0.00070 0.06497 23 R23 0.00158 -0.01477 0.00032 0.07232 24 R24 0.00410 -0.01701 0.00033 0.07309 25 R25 0.00681 -0.00961 0.00106 0.07429 26 R26 0.00922 -0.01202 -0.00021 0.07796 27 A1 0.05040 -0.02100 0.00066 0.08429 28 A2 -0.06500 0.04179 0.00014 0.08530 29 A3 0.01026 0.02104 0.00067 0.09741 30 A4 0.06855 -0.04435 -0.00065 0.10342 31 A5 0.02909 -0.05435 -0.00002 0.10662 32 A6 -0.02501 -0.00209 -0.00169 0.13043 33 A7 -0.01757 -0.00621 0.00059 0.13409 34 A8 -0.07062 0.04120 -0.00254 0.14581 35 A9 -0.02255 0.00763 -0.00193 0.15529 36 A10 0.10664 -0.06751 0.00226 0.15911 37 A11 0.09311 -0.06745 -0.00331 0.15934 38 A12 0.01409 0.01357 0.00524 0.19621 39 A13 -0.02219 0.03127 0.00674 0.22613 40 A14 -0.03298 0.00278 -0.00483 0.25033 41 A15 0.00915 -0.01552 0.00545 0.25784 42 A16 0.00640 0.00088 -0.00908 0.26964 43 A17 -0.00292 -0.01233 0.00079 0.27993 44 A18 0.04726 -0.01061 0.00579 0.30200 45 A19 0.04588 -0.06154 -0.00098 0.31461 46 A20 0.04951 -0.03638 0.00153 0.31478 47 A21 0.05674 -0.04466 0.00002 0.31645 48 A22 -0.00465 0.00064 -0.00132 0.31657 49 A23 -0.02893 0.03972 -0.00099 0.31697 50 A24 -0.02916 0.01816 -0.00074 0.31752 51 A25 0.04395 -0.05217 0.00015 0.31762 52 A26 0.05361 -0.04320 0.00323 0.34331 53 A27 0.05308 -0.04703 -0.00007 0.34367 54 A28 0.00056 0.01162 0.01660 0.35870 55 A29 -0.04051 0.02796 0.03225 0.38575 56 A30 -0.01797 0.01510 0.00517 0.40486 57 A31 -0.00003 -0.00207 -0.00109 0.44896 58 A32 0.00072 0.00899 0.00556 0.47631 59 A33 -0.00059 -0.00487 0.01427 0.49356 60 A34 -0.00696 0.00915 -0.00016 0.59600 61 A35 -0.00200 -0.00463 0.00283 0.68487 62 A36 0.00953 -0.00716 0.00656 0.90889 63 A37 0.02116 -0.04034 0.01257 0.98543 64 A38 -0.00044 0.01082 0.000001000.00000 65 A39 -0.01796 0.01762 0.000001000.00000 66 A40 0.02642 -0.03421 0.000001000.00000 67 A41 -0.00259 0.01793 0.000001000.00000 68 A42 -0.01416 0.00443 0.000001000.00000 69 A43 0.02041 -0.03163 0.000001000.00000 70 A44 0.00026 0.00437 0.000001000.00000 71 A45 -0.00836 -0.01177 0.000001000.00000 72 A46 0.00813 0.00766 0.000001000.00000 73 A47 0.00036 0.00135 0.000001000.00000 74 A48 0.00352 -0.00237 0.000001000.00000 75 A49 -0.00335 0.00055 0.000001000.00000 76 A50 -0.05561 0.04437 0.000001000.00000 77 A51 0.01769 -0.01454 0.000001000.00000 78 D1 0.04217 -0.00208 0.000001000.00000 79 D2 0.13470 -0.07687 0.000001000.00000 80 D3 -0.04633 0.07269 0.000001000.00000 81 D4 -0.06133 0.05579 0.000001000.00000 82 D5 0.03120 -0.01901 0.000001000.00000 83 D6 -0.14983 0.13056 0.000001000.00000 84 D7 0.10110 -0.06352 0.000001000.00000 85 D8 0.19362 -0.13831 0.000001000.00000 86 D9 0.01259 0.01125 0.000001000.00000 87 D10 -0.03236 -0.00244 0.000001000.00000 88 D11 -0.05075 0.00368 0.000001000.00000 89 D12 -0.05852 0.01042 0.000001000.00000 90 D13 -0.07074 0.02392 0.000001000.00000 91 D14 -0.08913 0.03004 0.000001000.00000 92 D15 -0.09690 0.03678 0.000001000.00000 93 D16 -0.07587 0.00514 0.000001000.00000 94 D17 -0.09426 0.01126 0.000001000.00000 95 D18 -0.10203 0.01800 0.000001000.00000 96 D19 -0.00147 0.02424 0.000001000.00000 97 D20 -0.00635 -0.01871 0.000001000.00000 98 D21 0.07142 -0.01419 0.000001000.00000 99 D22 0.06653 -0.05714 0.000001000.00000 100 D23 0.16298 -0.10029 0.000001000.00000 101 D24 0.15809 -0.14324 0.000001000.00000 102 D25 -0.03892 0.01728 0.000001000.00000 103 D26 -0.02498 -0.00126 0.000001000.00000 104 D27 -0.03092 -0.00092 0.000001000.00000 105 D28 -0.00211 0.00198 0.000001000.00000 106 D29 0.01183 -0.01656 0.000001000.00000 107 D30 0.00589 -0.01622 0.000001000.00000 108 D31 -0.03108 -0.00194 0.000001000.00000 109 D32 -0.01714 -0.02048 0.000001000.00000 110 D33 -0.02308 -0.02014 0.000001000.00000 111 D34 0.00689 -0.01975 0.000001000.00000 112 D35 -0.01530 -0.00039 0.000001000.00000 113 D36 -0.00296 0.00951 0.000001000.00000 114 D37 -0.02516 0.02886 0.000001000.00000 115 D38 -0.18931 0.13009 0.000001000.00000 116 D39 -0.21150 0.14944 0.000001000.00000 117 D40 -0.02085 -0.02445 0.000001000.00000 118 D41 -0.10210 0.05126 0.000001000.00000 119 D42 0.06296 -0.10053 0.000001000.00000 120 D43 -0.05552 0.00337 0.000001000.00000 121 D44 -0.13678 0.07908 0.000001000.00000 122 D45 0.02829 -0.07272 0.000001000.00000 123 D46 -0.01068 -0.01715 0.000001000.00000 124 D47 -0.09194 0.05856 0.000001000.00000 125 D48 0.07313 -0.09324 0.000001000.00000 126 D49 0.06820 -0.00878 0.000001000.00000 127 D50 0.05970 0.00832 0.000001000.00000 128 D51 0.07120 0.00201 0.000001000.00000 129 D52 0.12362 -0.03688 0.000001000.00000 130 D53 0.11512 -0.01978 0.000001000.00000 131 D54 0.12661 -0.02609 0.000001000.00000 132 D55 0.06453 -0.01725 0.000001000.00000 133 D56 0.05603 -0.00014 0.000001000.00000 134 D57 0.06752 -0.00646 0.000001000.00000 135 D58 0.02096 -0.00915 0.000001000.00000 136 D59 0.04367 -0.03074 0.000001000.00000 137 D60 0.01140 -0.01929 0.000001000.00000 138 D61 -0.04235 0.02639 0.000001000.00000 139 D62 -0.07476 0.10679 0.000001000.00000 140 D63 -0.11952 0.11225 0.000001000.00000 141 D64 -0.15192 0.19264 0.000001000.00000 142 D65 0.04538 -0.04085 0.000001000.00000 143 D66 0.01297 0.03954 0.000001000.00000 144 D67 -0.07932 0.04937 0.000001000.00000 145 D68 -0.07505 0.03233 0.000001000.00000 146 D69 -0.08151 0.03848 0.000001000.00000 147 D70 0.00313 -0.02351 0.000001000.00000 148 D71 0.00740 -0.04055 0.000001000.00000 149 D72 0.00093 -0.03440 0.000001000.00000 150 D73 -0.16330 0.13346 0.000001000.00000 151 D74 -0.15903 0.11643 0.000001000.00000 152 D75 -0.16549 0.12258 0.000001000.00000 153 D76 0.09356 -0.08685 0.000001000.00000 154 D77 0.04542 -0.05041 0.000001000.00000 155 D78 0.17150 -0.17323 0.000001000.00000 156 D79 0.12335 -0.13680 0.000001000.00000 157 D80 0.00327 -0.01168 0.000001000.00000 158 D81 -0.04487 0.02475 0.000001000.00000 159 D82 0.00664 -0.04160 0.000001000.00000 160 D83 0.02099 0.00922 0.000001000.00000 161 D84 0.05020 -0.06729 0.000001000.00000 162 D85 -0.02415 0.04045 0.000001000.00000 163 D86 0.00507 -0.03606 0.000001000.00000 164 D87 -0.00286 0.01839 0.000001000.00000 165 D88 -0.00668 -0.01541 0.000001000.00000 166 D89 0.05616 -0.05327 0.000001000.00000 167 D90 0.07946 -0.07354 0.000001000.00000 168 D91 0.01032 -0.01077 0.000001000.00000 169 D92 -0.00729 0.00452 0.000001000.00000 RFO step: Lambda0=1.737405851D-04 Lambda=-8.06652531D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07269815 RMS(Int)= 0.00279772 Iteration 2 RMS(Cart)= 0.00329327 RMS(Int)= 0.00087824 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00087823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64207 0.01035 0.00000 0.04491 0.04363 2.68570 R2 4.10899 -0.00027 0.00000 -0.05274 -0.05268 4.05631 R3 2.06277 0.00146 0.00000 0.00727 0.00727 2.07005 R4 2.81986 0.00076 0.00000 0.00251 0.00237 2.82223 R5 4.10393 0.00143 0.00000 -0.05110 -0.05163 4.05229 R6 2.06187 0.00081 0.00000 0.00392 0.00392 2.06579 R7 2.80651 0.00431 0.00000 0.00814 0.00792 2.81443 R8 2.83418 -0.00576 0.00000 -0.03447 -0.03474 2.79944 R9 2.87118 0.00250 0.00000 0.00457 0.00475 2.87593 R10 2.11859 -0.00132 0.00000 -0.00760 -0.00760 2.11098 R11 2.13062 -0.00006 0.00000 0.00010 -0.00021 2.13041 R12 2.08900 -0.00430 0.00000 -0.01571 -0.01571 2.07328 R13 2.68752 -0.02822 0.00000 -0.09328 -0.09312 2.59440 R14 2.82701 -0.00575 0.00000 -0.01557 -0.01497 2.81203 R15 2.07785 0.00298 0.00000 0.01097 0.01097 2.08882 R16 2.59626 0.01806 0.00000 0.08509 0.08517 2.68143 R17 2.12191 0.00059 0.00000 0.00214 0.00214 2.12404 R18 2.12589 -0.00015 0.00000 -0.00187 -0.00187 2.12402 R19 10.07026 0.00000 0.00000 -0.17817 -0.17792 9.89235 R20 2.07711 0.00202 0.00000 0.00684 0.00684 2.08395 R21 2.64321 0.00161 0.00000 -0.00542 -0.00521 2.63800 R22 2.08383 -0.00319 0.00000 -0.01118 -0.01118 2.07265 R23 2.29918 0.01020 0.00000 0.01612 0.01612 2.31531 R24 2.64981 0.00821 0.00000 0.02880 0.02925 2.67906 R25 2.30140 0.00827 0.00000 0.01479 0.01460 2.31599 R26 2.65513 0.00573 0.00000 0.02027 0.02071 2.67584 A1 1.85108 -0.00286 0.00000 -0.03107 -0.03369 1.81739 A2 2.20876 0.00116 0.00000 0.00916 0.00922 2.21798 A3 1.86422 0.00067 0.00000 -0.00228 -0.00190 1.86233 A4 1.52022 0.00033 0.00000 -0.00019 0.00122 1.52144 A5 1.82026 0.00139 0.00000 0.05428 0.05555 1.87581 A6 2.09231 -0.00124 0.00000 -0.01678 -0.01716 2.07515 A7 1.89109 0.00018 0.00000 0.01042 0.00820 1.89929 A8 2.20563 -0.00110 0.00000 -0.01634 -0.01653 2.18909 A9 1.86405 0.00202 0.00000 0.01800 0.01810 1.88215 A10 1.55579 0.00076 0.00000 0.03010 0.03123 1.58702 A11 1.66545 -0.00125 0.00000 -0.04549 -0.04463 1.62082 A12 2.12760 -0.00091 0.00000 -0.00250 -0.00214 2.12547 A13 1.95862 0.00394 0.00000 0.00153 -0.00156 1.95706 A14 1.95572 -0.00087 0.00000 -0.00512 -0.00408 1.95164 A15 1.85510 -0.00150 0.00000 -0.01028 -0.01029 1.84482 A16 1.92979 -0.00189 0.00000 -0.00459 -0.00420 1.92559 A17 1.89629 -0.00149 0.00000 0.00771 0.00983 1.90611 A18 1.86331 0.00169 0.00000 0.01164 0.01129 1.87460 A19 1.68716 -0.00114 0.00000 0.00581 0.00469 1.69185 A20 1.68540 -0.00002 0.00000 0.00245 0.00334 1.68874 A21 1.70536 0.00196 0.00000 0.02522 0.02516 1.73052 A22 2.05115 0.00003 0.00000 0.01064 0.01115 2.06230 A23 2.04635 0.00218 0.00000 -0.01015 -0.01087 2.03547 A24 2.10934 -0.00255 0.00000 -0.01429 -0.01449 2.09485 A25 1.63078 0.00277 0.00000 0.00701 0.00644 1.63721 A26 1.73816 -0.00127 0.00000 0.00533 0.00651 1.74467 A27 1.68229 -0.00274 0.00000 -0.03095 -0.03166 1.65062 A28 2.01878 0.00050 0.00000 -0.00466 -0.00432 2.01445 A29 2.12098 -0.00467 0.00000 -0.01796 -0.01876 2.10222 A30 2.07816 0.00457 0.00000 0.02962 0.02995 2.10811 A31 1.97827 -0.00249 0.00000 -0.01721 -0.01896 1.95931 A32 1.91210 0.00189 0.00000 0.00677 0.00597 1.91807 A33 1.90513 0.00025 0.00000 0.00545 0.00717 1.91229 A34 1.91563 -0.00016 0.00000 -0.00662 -0.00560 1.91003 A35 1.89709 0.00086 0.00000 0.00853 0.00859 1.90568 A36 1.85122 -0.00021 0.00000 0.00460 0.00431 1.85553 A37 0.70745 0.00127 0.00000 0.00967 0.00589 0.71334 A38 2.09660 0.00309 0.00000 0.01173 0.01200 2.10860 A39 2.06650 -0.00326 0.00000 -0.00488 -0.00580 2.06070 A40 2.10263 0.00037 0.00000 -0.00201 -0.00166 2.10097 A41 2.05038 0.00521 0.00000 0.00675 0.00595 2.05633 A42 2.12292 -0.00447 0.00000 -0.01700 -0.01659 2.10634 A43 2.10190 -0.00068 0.00000 0.01002 0.01042 2.11231 A44 2.35343 -0.00081 0.00000 -0.00337 -0.00310 2.35032 A45 1.91031 -0.00296 0.00000 -0.01813 -0.01874 1.89156 A46 2.01943 0.00376 0.00000 0.02144 0.02174 2.04117 A47 2.34789 0.00132 0.00000 0.00503 0.00446 2.35235 A48 1.91471 -0.00470 0.00000 -0.03095 -0.03118 1.88353 A49 2.02019 0.00340 0.00000 0.02607 0.02685 2.04704 A50 1.00287 -0.00102 0.00000 0.01126 0.00898 1.01185 A51 1.87079 0.00498 0.00000 0.03298 0.03286 1.90365 D1 -0.18532 -0.00161 0.00000 -0.11178 -0.11190 -0.29722 D2 1.61210 -0.00100 0.00000 -0.07103 -0.07188 1.54022 D3 -1.96174 -0.00109 0.00000 -0.07203 -0.07223 -2.03397 D4 -1.90459 -0.00023 0.00000 -0.09059 -0.09024 -1.99483 D5 -0.10717 0.00038 0.00000 -0.04983 -0.05022 -0.15739 D6 2.60217 0.00029 0.00000 -0.05084 -0.05056 2.55161 D7 1.74878 -0.00099 0.00000 -0.06501 -0.06493 1.68384 D8 -2.73699 -0.00038 0.00000 -0.02426 -0.02491 -2.76190 D9 -0.02764 -0.00047 0.00000 -0.02526 -0.02526 -0.05290 D10 -0.96117 0.00035 0.00000 0.09205 0.09180 -0.86937 D11 -2.99897 -0.00058 0.00000 0.09448 0.09377 -2.90521 D12 1.17270 -0.00431 0.00000 0.07061 0.06953 1.24223 D13 1.26062 0.00123 0.00000 0.09679 0.09697 1.35759 D14 -0.77719 0.00030 0.00000 0.09922 0.09894 -0.67825 D15 -2.88871 -0.00344 0.00000 0.07535 0.07470 -2.81400 D16 -2.92601 0.00015 0.00000 0.08421 0.08524 -2.84077 D17 1.31936 -0.00077 0.00000 0.08664 0.08721 1.40657 D18 -0.79215 -0.00451 0.00000 0.06276 0.06298 -0.72918 D19 -3.13939 0.00091 0.00000 0.01973 0.02036 -3.11903 D20 0.01022 0.00091 0.00000 0.03092 0.03063 0.04085 D21 -1.18399 -0.00143 0.00000 0.00740 0.00581 -1.17818 D22 1.96562 -0.00143 0.00000 0.01859 0.01608 1.98170 D23 0.47313 -0.00058 0.00000 0.03455 0.03444 0.50757 D24 -2.66044 -0.00058 0.00000 0.04574 0.04471 -2.61573 D25 1.24005 -0.00069 0.00000 0.07399 0.07338 1.31343 D26 -2.96968 -0.00089 0.00000 0.08652 0.08645 -2.88323 D27 -0.83252 -0.00310 0.00000 0.07794 0.07807 -0.75444 D28 -0.99938 0.00014 0.00000 0.07675 0.07581 -0.92357 D29 1.07408 -0.00006 0.00000 0.08928 0.08887 1.16295 D30 -3.07194 -0.00226 0.00000 0.08070 0.08050 -2.99144 D31 -3.12817 0.00103 0.00000 0.07807 0.07732 -3.05085 D32 -1.05471 0.00084 0.00000 0.09060 0.09039 -0.96433 D33 1.08245 -0.00137 0.00000 0.08202 0.08201 1.16446 D34 -3.13731 0.00063 0.00000 0.01772 0.01656 -3.12076 D35 0.03698 -0.00028 0.00000 0.01110 0.01043 0.04740 D36 1.20785 0.00045 0.00000 0.01906 0.02039 1.22824 D37 -1.90105 -0.00047 0.00000 0.01245 0.01426 -1.88679 D38 -0.40431 0.00044 0.00000 0.01224 0.01159 -0.39271 D39 2.76998 -0.00048 0.00000 0.00563 0.00546 2.77544 D40 -0.99986 -0.00057 0.00000 0.08967 0.09108 -0.90878 D41 -2.76255 0.00008 0.00000 0.08129 0.08206 -2.68049 D42 0.78469 0.00156 0.00000 0.11949 0.11991 0.90459 D43 1.18352 -0.00068 0.00000 0.08073 0.08113 1.26465 D44 -0.57917 -0.00003 0.00000 0.07236 0.07211 -0.50706 D45 2.96807 0.00144 0.00000 0.11055 0.10995 3.07802 D46 -3.07045 0.00000 0.00000 0.08588 0.08643 -2.98403 D47 1.45004 0.00064 0.00000 0.07751 0.07741 1.52744 D48 -1.28591 0.00212 0.00000 0.11570 0.11525 -1.17066 D49 -0.29912 0.00125 0.00000 -0.12666 -0.12693 -0.42606 D50 1.84692 0.00070 0.00000 -0.14230 -0.14294 1.70398 D51 -2.41620 0.00163 0.00000 -0.12996 -0.13027 -2.54648 D52 -2.49669 0.00087 0.00000 -0.11749 -0.11717 -2.61385 D53 -0.35065 0.00032 0.00000 -0.13314 -0.13317 -0.48382 D54 1.66942 0.00125 0.00000 -0.12080 -0.12051 1.54891 D55 1.74703 0.00078 0.00000 -0.13353 -0.13431 1.61272 D56 -2.39011 0.00023 0.00000 -0.14918 -0.15032 -2.54044 D57 -0.37005 0.00116 0.00000 -0.13683 -0.13765 -0.50771 D58 -0.20743 -0.00101 0.00000 -0.01302 -0.01445 -0.22188 D59 -2.31859 -0.00402 0.00000 -0.01317 -0.01203 -2.33061 D60 1.88299 -0.00193 0.00000 -0.01833 -0.01881 1.86418 D61 1.16204 0.00077 0.00000 -0.01757 -0.01831 1.14373 D62 -1.84458 0.00030 0.00000 -0.01650 -0.01732 -1.86191 D63 -0.61164 0.00047 0.00000 -0.03574 -0.03476 -0.64640 D64 2.66492 -0.00001 0.00000 -0.03467 -0.03377 2.63115 D65 2.94984 0.00131 0.00000 -0.00232 -0.00245 2.94739 D66 -0.05678 0.00084 0.00000 -0.00125 -0.00146 -0.05824 D67 1.37721 0.00006 0.00000 0.07318 0.07085 1.44806 D68 -0.76688 -0.00051 0.00000 0.08149 0.08034 -0.68654 D69 -2.78438 -0.00066 0.00000 0.07483 0.07346 -2.71092 D70 -3.11949 0.00011 0.00000 0.08192 0.08065 -3.03884 D71 1.01960 -0.00046 0.00000 0.09022 0.09014 1.10974 D72 -0.99790 -0.00060 0.00000 0.08357 0.08326 -0.91464 D73 -0.36197 0.00232 0.00000 0.10839 0.10704 -0.25492 D74 -2.50606 0.00175 0.00000 0.11669 0.11653 -2.38952 D75 1.75963 0.00161 0.00000 0.11004 0.10966 1.86928 D76 1.81985 -0.00149 0.00000 0.00916 0.00923 1.82908 D77 -1.12310 -0.00266 0.00000 -0.01782 -0.01812 -1.14122 D78 -2.75265 -0.00087 0.00000 -0.00575 -0.00608 -2.75873 D79 0.58758 -0.00204 0.00000 -0.03272 -0.03342 0.55416 D80 -0.00778 0.00046 0.00000 0.01385 0.01371 0.00593 D81 -2.95073 -0.00071 0.00000 -0.01312 -0.01363 -2.96436 D82 0.68019 -0.00087 0.00000 0.11516 0.11484 0.79503 D83 -0.08238 0.00035 0.00000 -0.00637 -0.00643 -0.08881 D84 2.92596 0.00050 0.00000 -0.00961 -0.00962 2.91633 D85 -3.02462 -0.00114 0.00000 -0.03505 -0.03526 -3.05988 D86 -0.01628 -0.00099 0.00000 -0.03830 -0.03845 -0.05474 D87 0.01283 -0.00101 0.00000 -0.02342 -0.02415 -0.01132 D88 -3.12246 -0.00100 0.00000 -0.01453 -0.01586 -3.13832 D89 -0.75731 -0.00103 0.00000 -0.03237 -0.03192 -0.78923 D90 2.35011 -0.00019 0.00000 -0.02626 -0.02618 2.32392 D91 -0.03028 0.00079 0.00000 0.00806 0.00890 -0.02138 D92 3.13719 0.00008 0.00000 0.00302 0.00423 3.14143 Item Value Threshold Converged? Maximum Force 0.028222 0.000450 NO RMS Force 0.003525 0.000300 NO Maximum Displacement 0.298018 0.001800 NO RMS Displacement 0.073074 0.001200 NO Predicted change in Energy=-5.892631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446583 0.884726 -0.910504 2 6 0 0.346847 -0.517904 -1.116705 3 6 0 -2.324484 -0.813708 -0.536539 4 6 0 -1.142948 -1.307706 0.208093 5 6 0 -1.357018 1.389735 0.138059 6 6 0 -2.235961 0.677281 -0.828483 7 1 0 -2.488042 -1.385292 -1.482275 8 1 0 -3.210383 -1.008703 0.132872 9 1 0 -1.853316 0.840567 -1.872649 10 1 0 -3.264566 1.129144 -0.794901 11 1 0 -1.335022 2.490273 0.037315 12 1 0 -0.866273 -2.363723 0.098625 13 6 0 -0.963213 0.763253 1.348789 14 1 0 -0.633186 1.362624 2.213638 15 6 0 -0.804902 -0.623710 1.349460 16 1 0 -0.306403 -1.135408 2.181707 17 1 0 0.190189 1.676836 -1.622384 18 1 0 -0.133006 -1.000025 -1.972462 19 6 0 1.587093 1.100408 0.029252 20 6 0 1.460771 -1.168790 -0.372637 21 8 0 2.096676 2.083356 0.553920 22 8 0 1.843575 -2.324073 -0.228386 23 8 0 2.172429 -0.158094 0.318070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421210 0.000000 3 C 3.271596 2.749564 0.000000 4 C 2.929953 2.144380 1.481397 0.000000 5 C 2.146507 2.848977 2.499246 2.706828 0.000000 6 C 2.691803 2.860496 1.521879 2.491855 1.488064 7 H 3.753922 2.987072 1.117084 2.161629 3.406681 8 H 4.248188 3.802132 1.127364 2.090298 3.031087 9 H 2.493433 2.693996 2.178030 3.073953 2.142625 10 H 3.720985 3.982290 2.173747 3.383120 2.139408 11 H 2.578809 3.634497 3.496374 3.806665 1.105358 12 H 3.646143 2.521059 2.220892 1.097134 3.785608 13 C 2.665837 3.071853 2.809684 2.371153 1.418954 14 H 3.339843 3.948169 3.893633 3.378274 2.198339 15 C 2.991492 2.723910 2.429449 1.372897 2.413769 16 H 3.769575 3.418708 3.400735 2.150499 3.414181 17 H 1.095421 2.257684 3.702087 3.746384 2.361236 18 H 2.239635 1.093170 2.626626 2.422698 3.415180 19 C 1.493461 2.338880 4.391400 3.644739 2.960293 20 C 2.352617 1.489334 3.805404 2.671310 3.840155 21 O 2.510788 3.552385 5.397104 4.702559 3.547118 22 O 3.565566 2.508296 4.443971 3.184782 4.916344 23 O 2.361232 2.349637 4.624112 3.510759 3.858130 6 7 8 9 10 6 C 0.000000 7 H 2.178348 0.000000 8 H 2.171691 1.808949 0.000000 9 H 1.123994 2.347279 3.046890 0.000000 10 H 1.123982 2.719900 2.331113 1.799012 0.000000 11 H 2.201870 4.319561 3.971012 2.576454 2.503677 12 H 3.461688 2.467126 2.707785 3.889428 4.330164 13 C 2.523448 3.867334 3.109349 3.343041 3.166309 14 H 3.506149 4.965008 4.073661 4.296393 4.003746 15 C 2.912720 3.381078 2.722984 3.691241 3.704150 16 H 4.008775 4.271622 3.556244 4.768146 4.768555 17 H 2.741458 4.070526 4.675139 2.222137 3.594444 18 H 2.923092 2.436167 3.728639 2.521351 3.965687 19 C 3.940874 5.007010 5.241646 3.939690 4.921245 20 C 4.157114 4.107468 4.701153 4.155806 5.271396 21 O 4.760233 6.098954 6.156539 4.799499 5.610058 22 O 5.100084 4.606132 5.234806 5.136687 6.191829 23 O 4.631019 5.144633 5.452751 4.690757 5.697070 11 12 13 14 15 11 H 0.000000 12 H 4.876962 0.000000 13 C 2.200183 3.369019 0.000000 14 H 2.549617 4.291069 1.102781 0.000000 15 C 3.420473 2.143829 1.395968 2.172973 0.000000 16 H 4.336131 2.482225 2.174871 2.519518 1.096800 17 H 2.396361 4.517090 3.315545 3.935954 3.887746 18 H 4.203120 2.585876 3.850857 4.832776 3.410017 19 C 3.235822 4.245471 2.891178 3.125690 3.230660 20 C 4.623122 2.658023 3.545673 4.181092 2.897585 21 O 3.494140 5.363103 3.425991 3.275098 4.047251 22 O 5.775119 2.729796 4.460619 5.068487 3.520690 23 O 4.403962 3.761206 3.426881 3.711770 3.185131 16 17 18 19 20 16 H 0.000000 17 H 4.756724 0.000000 18 H 4.159989 2.718933 0.000000 19 C 3.635555 2.238640 3.373043 0.000000 20 C 3.106234 3.357652 2.264519 2.307971 0.000000 21 O 4.334157 2.921685 4.567420 1.225209 3.440833 22 O 3.441493 4.547987 2.949877 3.443723 1.225572 23 O 3.251598 3.325899 3.357144 1.417696 1.415995 21 22 23 21 O 0.000000 22 O 4.483468 0.000000 23 O 2.255096 2.257925 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323338 -0.750072 -1.031625 2 6 0 -0.224846 0.667709 -1.025962 3 6 0 2.398790 0.878453 -0.230835 4 6 0 1.165276 1.258544 0.496155 5 6 0 1.411816 -1.400178 0.051932 6 6 0 2.345505 -0.554633 -0.740288 7 1 0 2.618810 1.581053 -1.070967 8 1 0 3.236164 0.975163 0.517765 9 1 0 2.034809 -0.565330 -1.820434 10 1 0 3.374292 -1.005809 -0.703202 11 1 0 1.408110 -2.474554 -0.207911 12 1 0 0.885421 2.319072 0.521955 13 6 0 0.931896 -0.955872 1.311177 14 1 0 0.551449 -1.674384 2.056245 15 6 0 0.759346 0.416261 1.501453 16 1 0 0.201317 0.801705 2.363433 17 1 0 -0.011921 -1.430584 -1.831545 18 1 0 0.305714 1.269005 -1.768908 19 6 0 -1.521435 -1.100402 -0.211712 20 6 0 -1.392508 1.203168 -0.272328 21 8 0 -2.054407 -2.149339 0.130058 22 8 0 -1.796150 2.325105 0.011147 23 8 0 -2.137838 0.102583 0.215766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2501841 0.8704002 0.6566365 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4015083727 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.450446034571E-01 A.U. after 15 cycles Convg = 0.9001D-08 -V/T = 0.9990 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 -0.002252046 -0.005379460 0.002509642 2 6 0.001231077 0.003509590 0.003221909 3 6 -0.008072656 0.002670377 -0.006042707 4 6 -0.000971717 -0.015972778 -0.021421787 5 6 0.012509393 -0.007389337 0.018714423 6 6 -0.003093954 -0.001381475 -0.001095852 7 1 0.000607109 -0.000555409 -0.001938080 8 1 -0.002536935 0.000250271 -0.002414920 9 1 -0.001823370 0.000098628 -0.000844244 10 1 -0.000295602 -0.000506608 0.001236641 11 1 0.001412396 -0.002923234 0.002650118 12 1 -0.000642548 -0.005052143 -0.001542625 13 6 -0.004292462 0.011029899 -0.013926501 14 1 -0.000724043 -0.000192378 -0.002857147 15 6 0.006550824 0.019772426 0.024799759 16 1 0.002313747 0.000301242 0.003243366 17 1 0.000381809 -0.002425176 -0.000830774 18 1 0.001911990 0.000255503 -0.000089613 19 6 0.002930961 -0.003955016 0.000750999 20 6 0.000557882 0.005697455 0.001593633 21 8 -0.004155064 -0.012611932 -0.004821288 22 8 -0.001538501 0.013191717 -0.000651157 23 8 -0.000008291 0.001567836 -0.000243796 ------------------------------------------------------------------- Cartesian Forces: Max 0.024799759 RMS 0.007007170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030660416 RMS 0.004061088 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.06149 -0.00495 0.00448 0.01521 0.01579 Eigenvalues --- 0.01678 0.01846 0.02077 0.02409 0.02706 Eigenvalues --- 0.02838 0.03295 0.03458 0.03805 0.03871 Eigenvalues --- 0.04143 0.04624 0.04897 0.05192 0.05262 Eigenvalues --- 0.05547 0.06461 0.07214 0.07268 0.07428 Eigenvalues --- 0.07839 0.08279 0.08341 0.09701 0.10179 Eigenvalues --- 0.10626 0.13167 0.13404 0.14558 0.15560 Eigenvalues --- 0.15916 0.15985 0.19561 0.22649 0.25009 Eigenvalues --- 0.25771 0.27227 0.27968 0.30232 0.31463 Eigenvalues --- 0.31482 0.31645 0.31661 0.31701 0.31753 Eigenvalues --- 0.31762 0.34340 0.34367 0.35977 0.40449 Eigenvalues --- 0.41173 0.44948 0.47693 0.50030 0.59518 Eigenvalues --- 0.68595 0.90689 0.989141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D24 1 0.52796 0.49842 0.19217 -0.17170 -0.14694 D39 D6 D79 D8 R13 1 0.14683 0.13754 -0.13355 -0.13120 -0.13094 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05307 -0.12232 -0.00361 -0.06149 2 R2 -0.34520 0.49842 0.00100 -0.00495 3 R3 0.01172 -0.01031 0.00038 0.00448 4 R4 -0.00054 0.00339 -0.00005 0.01521 5 R5 -0.31746 0.52796 0.00017 0.01579 6 R6 0.01268 -0.01322 0.00047 0.01678 7 R7 0.01496 -0.00058 0.00035 0.01846 8 R8 0.02405 0.00463 -0.00188 0.02077 9 R9 0.01180 0.00921 0.00065 0.02409 10 R10 0.00068 0.00370 -0.00092 0.02706 11 R11 0.01130 0.00307 -0.00070 0.02838 12 R12 0.00927 -0.00763 -0.00042 0.03295 13 R13 0.05818 -0.13094 0.00064 0.03458 14 R14 0.03339 -0.00834 -0.00020 0.03805 15 R15 0.00585 0.00475 0.00100 0.03871 16 R16 0.02420 -0.04315 0.00027 0.04143 17 R17 -0.00219 0.00331 0.00079 0.04624 18 R18 -0.00220 0.00210 -0.00037 0.04897 19 R19 0.16664 0.12874 0.00028 0.05192 20 R20 -0.00403 0.00841 -0.00028 0.05262 21 R21 -0.04327 0.08690 0.00010 0.05547 22 R22 -0.00155 0.00037 0.00050 0.06461 23 R23 -0.00209 -0.01368 0.00083 0.07214 24 R24 -0.00300 -0.01589 -0.00109 0.07268 25 R25 0.00506 -0.00822 -0.00064 0.07428 26 R26 0.00435 -0.01056 -0.00067 0.07839 27 A1 0.06023 -0.01695 0.00001 0.08279 28 A2 -0.06368 0.04018 -0.00063 0.08341 29 A3 0.01153 0.02354 -0.00108 0.09701 30 A4 0.05571 -0.04147 0.00036 0.10179 31 A5 0.01445 -0.06257 0.00118 0.10626 32 A6 -0.02226 0.00005 -0.00046 0.13167 33 A7 -0.01969 -0.00801 -0.00113 0.13404 34 A8 -0.06705 0.04308 0.00112 0.14558 35 A9 -0.02661 0.00669 0.00206 0.15560 36 A10 0.09686 -0.07261 -0.00136 0.15916 37 A11 0.09533 -0.05908 0.00342 0.15985 38 A12 0.02005 0.01224 -0.00394 0.19561 39 A13 -0.02294 0.03836 -0.00619 0.22649 40 A14 -0.03277 0.00036 0.00398 0.25009 41 A15 0.01111 -0.01486 0.00277 0.25771 42 A16 0.00842 -0.00148 0.01122 0.27227 43 A17 -0.00842 -0.01438 -0.00013 0.27968 44 A18 0.04839 -0.01128 -0.00665 0.30232 45 A19 0.04360 -0.05928 0.00056 0.31463 46 A20 0.04163 -0.03690 -0.00124 0.31482 47 A21 0.05148 -0.04905 0.00038 0.31645 48 A22 -0.00648 -0.00095 0.00111 0.31661 49 A23 -0.02766 0.04602 0.00148 0.31701 50 A24 -0.02693 0.01958 0.00103 0.31753 51 A25 0.03950 -0.05338 -0.00004 0.31762 52 A26 0.04662 -0.04358 -0.00170 0.34340 53 A27 0.05672 -0.04308 -0.00041 0.34367 54 A28 0.00031 0.01299 -0.00846 0.35977 55 A29 -0.02941 0.02417 0.01932 0.40449 56 A30 -0.02308 0.01372 -0.02974 0.41173 57 A31 0.00889 -0.00432 0.00140 0.44948 58 A32 -0.00018 0.00955 -0.00728 0.47693 59 A33 -0.00556 -0.00385 -0.02419 0.50030 60 A34 -0.00775 0.01048 0.00173 0.59518 61 A35 -0.00401 -0.00472 -0.00634 0.68595 62 A36 0.00854 -0.00738 -0.01074 0.90689 63 A37 0.02161 -0.03924 -0.01879 0.98914 64 A38 -0.00278 0.01153 0.000001000.00000 65 A39 -0.01728 0.01795 0.000001000.00000 66 A40 0.02524 -0.03476 0.000001000.00000 67 A41 -0.00064 0.01802 0.000001000.00000 68 A42 -0.01091 0.00404 0.000001000.00000 69 A43 0.01495 -0.03131 0.000001000.00000 70 A44 0.00117 0.00488 0.000001000.00000 71 A45 -0.00390 -0.01371 0.000001000.00000 72 A46 0.00284 0.00945 0.000001000.00000 73 A47 0.00052 0.00237 0.000001000.00000 74 A48 0.01068 -0.00283 0.000001000.00000 75 A49 -0.01078 0.00009 0.000001000.00000 76 A50 -0.05652 0.04370 0.000001000.00000 77 A51 0.00933 -0.01281 0.000001000.00000 78 D1 0.05947 0.01737 0.000001000.00000 79 D2 0.13656 -0.06327 0.000001000.00000 80 D3 -0.02950 0.08417 0.000001000.00000 81 D4 -0.03856 0.07074 0.000001000.00000 82 D5 0.03852 -0.00990 0.000001000.00000 83 D6 -0.12753 0.13754 0.000001000.00000 84 D7 0.10662 -0.05056 0.000001000.00000 85 D8 0.18371 -0.13120 0.000001000.00000 86 D9 0.01766 0.01624 0.000001000.00000 87 D10 -0.04997 -0.01137 0.000001000.00000 88 D11 -0.06695 -0.00536 0.000001000.00000 89 D12 -0.06731 0.00055 0.000001000.00000 90 D13 -0.09266 0.01658 0.000001000.00000 91 D14 -0.10964 0.02258 0.000001000.00000 92 D15 -0.11001 0.02849 0.000001000.00000 93 D16 -0.09582 -0.00479 0.000001000.00000 94 D17 -0.11280 0.00121 0.000001000.00000 95 D18 -0.11316 0.00712 0.000001000.00000 96 D19 -0.00576 0.02088 0.000001000.00000 97 D20 -0.01370 -0.02359 0.000001000.00000 98 D21 0.07446 -0.01551 0.000001000.00000 99 D22 0.06653 -0.05998 0.000001000.00000 100 D23 0.14161 -0.10247 0.000001000.00000 101 D24 0.13368 -0.14694 0.000001000.00000 102 D25 -0.05265 0.00936 0.000001000.00000 103 D26 -0.04176 -0.01141 0.000001000.00000 104 D27 -0.04645 -0.01255 0.000001000.00000 105 D28 -0.01676 -0.00310 0.000001000.00000 106 D29 -0.00587 -0.02387 0.000001000.00000 107 D30 -0.01056 -0.02501 0.000001000.00000 108 D31 -0.04834 -0.00739 0.000001000.00000 109 D32 -0.03745 -0.02816 0.000001000.00000 110 D33 -0.04213 -0.02930 0.000001000.00000 111 D34 0.00525 -0.02147 0.000001000.00000 112 D35 -0.01560 -0.00341 0.000001000.00000 113 D36 -0.00373 0.00735 0.000001000.00000 114 D37 -0.02458 0.02541 0.000001000.00000 115 D38 -0.17895 0.12877 0.000001000.00000 116 D39 -0.19979 0.14683 0.000001000.00000 117 D40 -0.04156 -0.03446 0.000001000.00000 118 D41 -0.11316 0.04235 0.000001000.00000 119 D42 0.03436 -0.11159 0.000001000.00000 120 D43 -0.07319 -0.00676 0.000001000.00000 121 D44 -0.14478 0.07004 0.000001000.00000 122 D45 0.00274 -0.08389 0.000001000.00000 123 D46 -0.02574 -0.02879 0.000001000.00000 124 D47 -0.09734 0.04801 0.000001000.00000 125 D48 0.05018 -0.10592 0.000001000.00000 126 D49 0.09004 0.00588 0.000001000.00000 127 D50 0.08608 0.02311 0.000001000.00000 128 D51 0.09308 0.01745 0.000001000.00000 129 D52 0.14361 -0.02195 0.000001000.00000 130 D53 0.13965 -0.00473 0.000001000.00000 131 D54 0.14664 -0.01038 0.000001000.00000 132 D55 0.08475 0.00134 0.000001000.00000 133 D56 0.08079 0.01856 0.000001000.00000 134 D57 0.08778 0.01291 0.000001000.00000 135 D58 0.02416 -0.00304 0.000001000.00000 136 D59 0.04952 -0.03234 0.000001000.00000 137 D60 0.01609 -0.01599 0.000001000.00000 138 D61 -0.03405 0.03109 0.000001000.00000 139 D62 -0.06323 0.10965 0.000001000.00000 140 D63 -0.10493 0.11361 0.000001000.00000 141 D64 -0.13410 0.19217 0.000001000.00000 142 D65 0.04005 -0.03805 0.000001000.00000 143 D66 0.01087 0.04051 0.000001000.00000 144 D67 -0.08564 0.03864 0.000001000.00000 145 D68 -0.08594 0.02197 0.000001000.00000 146 D69 -0.08959 0.02761 0.000001000.00000 147 D70 -0.01345 -0.03478 0.000001000.00000 148 D71 -0.01375 -0.05144 0.000001000.00000 149 D72 -0.01740 -0.04580 0.000001000.00000 150 D73 -0.17145 0.11762 0.000001000.00000 151 D74 -0.17174 0.10095 0.000001000.00000 152 D75 -0.17539 0.10659 0.000001000.00000 153 D76 0.08501 -0.08701 0.000001000.00000 154 D77 0.04851 -0.04886 0.000001000.00000 155 D78 0.16086 -0.17170 0.000001000.00000 156 D79 0.12436 -0.13355 0.000001000.00000 157 D80 -0.00097 -0.01109 0.000001000.00000 158 D81 -0.03748 0.02706 0.000001000.00000 159 D82 -0.01410 -0.05374 0.000001000.00000 160 D83 0.01963 0.01157 0.000001000.00000 161 D84 0.04679 -0.06436 0.000001000.00000 162 D85 -0.01387 0.04485 0.000001000.00000 163 D86 0.01329 -0.03108 0.000001000.00000 164 D87 0.00441 0.02266 0.000001000.00000 165 D88 -0.00191 -0.01282 0.000001000.00000 166 D89 0.05454 -0.04853 0.000001000.00000 167 D90 0.07711 -0.06789 0.000001000.00000 168 D91 0.00580 -0.01114 0.000001000.00000 169 D92 -0.01098 0.00323 0.000001000.00000 RFO step: Lambda0=2.107472049D-04 Lambda=-6.93629377D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07261418 RMS(Int)= 0.00273862 Iteration 2 RMS(Cart)= 0.00319502 RMS(Int)= 0.00078914 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00078913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68570 -0.01064 0.00000 -0.01482 -0.01593 2.66977 R2 4.05631 -0.00088 0.00000 0.01258 0.01254 4.06885 R3 2.07005 -0.00130 0.00000 -0.00284 -0.00284 2.06721 R4 2.82223 -0.00325 0.00000 -0.00252 -0.00272 2.81951 R5 4.05229 -0.00143 0.00000 0.01901 0.01855 4.07084 R6 2.06579 -0.00088 0.00000 -0.00103 -0.00103 2.06476 R7 2.81443 -0.00599 0.00000 -0.00244 -0.00271 2.81172 R8 2.79944 0.00832 0.00000 0.01396 0.01362 2.81306 R9 2.87593 -0.00119 0.00000 -0.00011 -0.00003 2.87590 R10 2.11098 0.00184 0.00000 0.00431 0.00431 2.11530 R11 2.13041 -0.00040 0.00000 -0.00072 -0.00092 2.12949 R12 2.07328 0.00485 0.00000 0.00670 0.00670 2.07999 R13 2.59440 0.03066 0.00000 0.03501 0.03497 2.62937 R14 2.81203 0.00915 0.00000 0.00568 0.00598 2.81801 R15 2.08882 -0.00312 0.00000 -0.00427 -0.00427 2.08455 R16 2.68143 -0.01801 0.00000 -0.03471 -0.03426 2.64717 R17 2.12404 0.00018 0.00000 -0.00115 -0.00115 2.12289 R18 2.12402 0.00010 0.00000 0.00143 0.00143 2.12545 R19 9.89235 0.00123 0.00000 0.15354 0.15375 10.04610 R20 2.08395 -0.00256 0.00000 -0.00302 -0.00302 2.08093 R21 2.63800 -0.00254 0.00000 0.00017 0.00060 2.63860 R22 2.07265 0.00337 0.00000 0.00465 0.00465 2.07730 R23 2.31531 -0.01391 0.00000 -0.00651 -0.00651 2.30879 R24 2.67906 -0.01037 0.00000 -0.01262 -0.01219 2.66686 R25 2.31599 -0.01259 0.00000 -0.00658 -0.00665 2.30935 R26 2.67584 -0.00828 0.00000 -0.00892 -0.00845 2.66739 A1 1.81739 0.00320 0.00000 0.02948 0.02694 1.84434 A2 2.21798 -0.00107 0.00000 -0.00869 -0.00893 2.20905 A3 1.86233 -0.00171 0.00000 0.00107 0.00165 1.86397 A4 1.52144 -0.00002 0.00000 0.00650 0.00795 1.52939 A5 1.87581 -0.00140 0.00000 -0.05000 -0.04904 1.82678 A6 2.07515 0.00184 0.00000 0.01245 0.01229 2.08745 A7 1.89929 0.00032 0.00000 -0.00179 -0.00411 1.89518 A8 2.18909 0.00130 0.00000 0.00757 0.00757 2.19666 A9 1.88215 -0.00271 0.00000 -0.00890 -0.00888 1.87327 A10 1.58702 -0.00094 0.00000 -0.02002 -0.01906 1.56796 A11 1.62082 0.00170 0.00000 0.04267 0.04354 1.66436 A12 2.12547 0.00109 0.00000 -0.00598 -0.00587 2.11960 A13 1.95706 -0.00418 0.00000 0.01283 0.01002 1.96708 A14 1.95164 0.00031 0.00000 -0.00885 -0.00785 1.94379 A15 1.84482 0.00215 0.00000 0.01133 0.01126 1.85608 A16 1.92559 0.00263 0.00000 -0.00137 -0.00091 1.92468 A17 1.90611 0.00118 0.00000 -0.00819 -0.00629 1.89983 A18 1.87460 -0.00204 0.00000 -0.00621 -0.00666 1.86794 A19 1.69185 0.00102 0.00000 -0.00628 -0.00692 1.68493 A20 1.68874 0.00059 0.00000 0.00312 0.00369 1.69242 A21 1.73052 -0.00298 0.00000 -0.01636 -0.01646 1.71407 A22 2.06230 -0.00057 0.00000 -0.01380 -0.01321 2.04909 A23 2.03547 -0.00149 0.00000 0.01977 0.01890 2.05437 A24 2.09485 0.00267 0.00000 0.00257 0.00279 2.09765 A25 1.63721 -0.00265 0.00000 0.00246 0.00189 1.63910 A26 1.74467 0.00096 0.00000 -0.01232 -0.01135 1.73332 A27 1.65062 0.00202 0.00000 0.02083 0.02024 1.67086 A28 2.01445 -0.00043 0.00000 0.00358 0.00417 2.01862 A29 2.10222 0.00536 0.00000 0.00681 0.00597 2.10818 A30 2.10811 -0.00496 0.00000 -0.01441 -0.01417 2.09394 A31 1.95931 0.00188 0.00000 0.01592 0.01311 1.97242 A32 1.91807 -0.00126 0.00000 -0.00124 -0.00123 1.91684 A33 1.91229 -0.00046 0.00000 -0.00653 -0.00492 1.90737 A34 1.91003 -0.00021 0.00000 0.00362 0.00466 1.91469 A35 1.90568 -0.00021 0.00000 -0.01163 -0.01100 1.89468 A36 1.85553 0.00017 0.00000 -0.00117 -0.00160 1.85393 A37 0.71334 -0.00202 0.00000 -0.00236 -0.00539 0.70795 A38 2.10860 -0.00339 0.00000 -0.00457 -0.00430 2.10430 A39 2.06070 0.00412 0.00000 0.00385 0.00329 2.06399 A40 2.10097 -0.00080 0.00000 0.00022 0.00050 2.10148 A41 2.05633 -0.00529 0.00000 0.00045 -0.00060 2.05573 A42 2.10634 0.00460 0.00000 0.00427 0.00477 2.11111 A43 2.11231 0.00047 0.00000 -0.00566 -0.00517 2.10715 A44 2.35032 0.00043 0.00000 0.00059 0.00089 2.35122 A45 1.89156 0.00486 0.00000 0.00894 0.00832 1.89988 A46 2.04117 -0.00529 0.00000 -0.00952 -0.00919 2.03198 A47 2.35235 -0.00113 0.00000 0.00005 -0.00045 2.35191 A48 1.88353 0.00611 0.00000 0.01404 0.01383 1.89735 A49 2.04704 -0.00498 0.00000 -0.01375 -0.01315 2.03389 A50 1.01185 0.00087 0.00000 -0.01315 -0.01516 0.99669 A51 1.90365 -0.00653 0.00000 -0.01392 -0.01392 1.88973 D1 -0.29722 0.00245 0.00000 0.10804 0.10823 -0.18899 D2 1.54022 0.00215 0.00000 0.08379 0.08330 1.62352 D3 -2.03397 0.00150 0.00000 0.06432 0.06446 -1.96951 D4 -1.99483 0.00031 0.00000 0.07922 0.07982 -1.91501 D5 -0.15739 0.00002 0.00000 0.05497 0.05489 -0.10250 D6 2.55161 -0.00063 0.00000 0.03551 0.03604 2.58766 D7 1.68384 0.00159 0.00000 0.06535 0.06558 1.74942 D8 -2.76190 0.00129 0.00000 0.04110 0.04064 -2.72126 D9 -0.05290 0.00064 0.00000 0.02163 0.02180 -0.03110 D10 -0.86937 -0.00149 0.00000 -0.09026 -0.09001 -0.95938 D11 -2.90521 -0.00059 0.00000 -0.09251 -0.09289 -2.99810 D12 1.24223 0.00383 0.00000 -0.08044 -0.08099 1.16124 D13 1.35759 -0.00219 0.00000 -0.09361 -0.09300 1.26459 D14 -0.67825 -0.00129 0.00000 -0.09585 -0.09588 -0.77413 D15 -2.81400 0.00313 0.00000 -0.08378 -0.08397 -2.89798 D16 -2.84077 -0.00043 0.00000 -0.08435 -0.08320 -2.92397 D17 1.40657 0.00047 0.00000 -0.08660 -0.08608 1.32049 D18 -0.72918 0.00489 0.00000 -0.07453 -0.07418 -0.80335 D19 -3.11903 -0.00113 0.00000 -0.01927 -0.01867 -3.13770 D20 0.04085 -0.00073 0.00000 -0.01953 -0.01958 0.02126 D21 -1.17818 0.00111 0.00000 -0.00743 -0.00897 -1.18715 D22 1.98170 0.00152 0.00000 -0.00769 -0.00988 1.97182 D23 0.50757 0.00096 0.00000 -0.02447 -0.02429 0.48328 D24 -2.61573 0.00136 0.00000 -0.02473 -0.02520 -2.64093 D25 1.31343 0.00053 0.00000 -0.07327 -0.07401 1.23942 D26 -2.88323 0.00028 0.00000 -0.08810 -0.08824 -2.97147 D27 -0.75444 0.00249 0.00000 -0.08853 -0.08830 -0.84275 D28 -0.92357 -0.00056 0.00000 -0.07210 -0.07283 -0.99640 D29 1.16295 -0.00082 0.00000 -0.08693 -0.08707 1.07589 D30 -2.99144 0.00140 0.00000 -0.08736 -0.08713 -3.07857 D31 -3.05085 -0.00167 0.00000 -0.06687 -0.06753 -3.11838 D32 -0.96433 -0.00192 0.00000 -0.08170 -0.08176 -1.04609 D33 1.16446 0.00029 0.00000 -0.08213 -0.08182 1.08264 D34 -3.12076 0.00028 0.00000 0.00122 0.00015 -3.12061 D35 0.04740 0.00010 0.00000 -0.01566 -0.01628 0.03112 D36 1.22824 -0.00019 0.00000 -0.01081 -0.00970 1.21854 D37 -1.88679 -0.00037 0.00000 -0.02769 -0.02612 -1.91291 D38 -0.39271 -0.00023 0.00000 -0.01329 -0.01362 -0.40633 D39 2.77544 -0.00041 0.00000 -0.03017 -0.03004 2.74541 D40 -0.90878 -0.00006 0.00000 -0.09217 -0.09096 -0.99973 D41 -2.68049 -0.00119 0.00000 -0.08898 -0.08832 -2.76881 D42 0.90459 -0.00328 0.00000 -0.10942 -0.10913 0.79547 D43 1.26465 0.00047 0.00000 -0.09097 -0.09058 1.17408 D44 -0.50706 -0.00066 0.00000 -0.08778 -0.08794 -0.59501 D45 3.07802 -0.00275 0.00000 -0.10822 -0.10875 2.96928 D46 -2.98403 -0.00054 0.00000 -0.09628 -0.09600 -3.08003 D47 1.52744 -0.00167 0.00000 -0.09309 -0.09337 1.43408 D48 -1.17066 -0.00376 0.00000 -0.11353 -0.11417 -1.28483 D49 -0.42606 0.00047 0.00000 0.13320 0.13319 -0.29287 D50 1.70398 0.00060 0.00000 0.14782 0.14738 1.85136 D51 -2.54648 -0.00020 0.00000 0.14189 0.14190 -2.40458 D52 -2.61385 0.00117 0.00000 0.13631 0.13674 -2.47711 D53 -0.48382 0.00129 0.00000 0.15093 0.15093 -0.33289 D54 1.54891 0.00050 0.00000 0.14501 0.14545 1.69436 D55 1.61272 0.00139 0.00000 0.14963 0.14910 1.76182 D56 -2.54044 0.00151 0.00000 0.16426 0.16329 -2.37714 D57 -0.50771 0.00072 0.00000 0.15833 0.15782 -0.34989 D58 -0.22188 0.00172 0.00000 0.00211 0.00107 -0.22081 D59 -2.33061 0.00480 0.00000 -0.01522 -0.01393 -2.34455 D60 1.86418 0.00217 0.00000 -0.00540 -0.00559 1.85859 D61 1.14373 -0.00158 0.00000 0.00607 0.00529 1.14902 D62 -1.86191 0.00026 0.00000 0.01431 0.01363 -1.84827 D63 -0.64640 -0.00071 0.00000 0.01682 0.01742 -0.62898 D64 2.63115 0.00112 0.00000 0.02506 0.02576 2.65691 D65 2.94739 -0.00195 0.00000 0.00023 0.00012 2.94751 D66 -0.05824 -0.00012 0.00000 0.00847 0.00846 -0.04979 D67 1.44806 -0.00040 0.00000 -0.07231 -0.07402 1.37405 D68 -0.68654 0.00008 0.00000 -0.08405 -0.08483 -0.77137 D69 -2.71092 0.00012 0.00000 -0.07814 -0.07933 -2.79025 D70 -3.03884 -0.00073 0.00000 -0.08425 -0.08507 -3.12391 D71 1.10974 -0.00025 0.00000 -0.09599 -0.09588 1.01386 D72 -0.91464 -0.00021 0.00000 -0.09007 -0.09038 -1.00501 D73 -0.25492 -0.00194 0.00000 -0.09913 -0.09981 -0.35474 D74 -2.38952 -0.00146 0.00000 -0.11087 -0.11063 -2.50015 D75 1.86928 -0.00143 0.00000 -0.10496 -0.10512 1.76416 D76 1.82908 0.00132 0.00000 -0.00389 -0.00339 1.82568 D77 -1.14122 0.00189 0.00000 -0.00067 -0.00019 -1.14141 D78 -2.75873 0.00026 0.00000 0.01259 0.01216 -2.74657 D79 0.55416 0.00082 0.00000 0.01581 0.01537 0.56953 D80 0.00593 0.00007 0.00000 0.00090 0.00078 0.00671 D81 -2.96436 0.00063 0.00000 0.00412 0.00398 -2.96038 D82 0.79503 0.00068 0.00000 -0.12151 -0.12128 0.67375 D83 -0.08881 0.00094 0.00000 0.02664 0.02667 -0.06215 D84 2.91633 -0.00056 0.00000 0.01918 0.01916 2.93549 D85 -3.05988 0.00177 0.00000 0.03034 0.03035 -3.02953 D86 -0.05474 0.00027 0.00000 0.02288 0.02285 -0.03189 D87 -0.01132 0.00080 0.00000 0.01002 0.00957 -0.00175 D88 -3.13832 0.00108 0.00000 0.00973 0.00876 -3.12956 D89 -0.78923 0.00129 0.00000 0.02989 0.03079 -0.75844 D90 2.32392 0.00161 0.00000 0.04829 0.04850 2.37242 D91 -0.02138 -0.00055 0.00000 0.00309 0.00376 -0.01763 D92 3.14143 -0.00072 0.00000 -0.01054 -0.00941 3.13202 Item Value Threshold Converged? Maximum Force 0.030660 0.000450 NO RMS Force 0.004061 0.000300 NO Maximum Displacement 0.302385 0.001800 NO RMS Displacement 0.072680 0.001200 NO Predicted change in Energy=-5.340909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433176 0.834250 -0.949013 2 6 0 0.373042 -0.570073 -1.091169 3 6 0 -2.327282 -0.790969 -0.594832 4 6 0 -1.182851 -1.324252 0.193732 5 6 0 -1.322586 1.381226 0.170873 6 6 0 -2.260530 0.718102 -0.780068 7 1 0 -2.410861 -1.300390 -1.588051 8 1 0 -3.258720 -1.045678 -0.013972 9 1 0 -1.962830 0.959571 -1.836033 10 1 0 -3.286346 1.155900 -0.634886 11 1 0 -1.253469 2.478901 0.086286 12 1 0 -0.943566 -2.392604 0.080300 13 6 0 -0.935629 0.744981 1.357363 14 1 0 -0.567233 1.331942 2.213146 15 6 0 -0.826508 -0.647033 1.355798 16 1 0 -0.345915 -1.173747 2.192442 17 1 0 0.134533 1.578072 -1.693458 18 1 0 -0.065484 -1.109905 -1.933847 19 6 0 1.572771 1.126340 -0.031333 20 6 0 1.495889 -1.143979 -0.301433 21 8 0 2.065664 2.144603 0.430075 22 8 0 1.913005 -2.273854 -0.094524 23 8 0 2.187164 -0.090340 0.334480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412779 0.000000 3 C 3.222873 2.754431 0.000000 4 C 2.928573 2.154196 1.488605 0.000000 5 C 2.153145 2.876712 2.512797 2.709182 0.000000 6 C 2.701497 2.948199 1.521861 2.506170 1.491229 7 H 3.612977 2.920680 1.119366 2.164100 3.386624 8 H 4.247178 3.817885 1.126877 2.104751 3.110087 9 H 2.557998 2.889797 2.176648 3.153436 2.148343 10 H 3.746596 4.071645 2.170646 3.355958 2.134566 11 H 2.573226 3.650778 3.508425 3.805327 1.103097 12 H 3.656158 2.535235 2.221645 1.100681 3.793897 13 C 2.683462 3.072018 2.847262 2.386815 1.400821 14 H 3.353769 3.926866 3.935640 3.392991 2.178041 15 C 3.015486 2.726259 2.465359 1.391404 2.400828 16 H 3.808907 3.415176 3.441109 2.172086 3.401252 17 H 1.093919 2.243694 3.588853 3.704116 2.374379 18 H 2.235688 1.092625 2.647718 2.412684 3.495124 19 C 1.492022 2.332470 4.382238 3.694524 2.913580 20 C 2.337115 1.487897 3.850628 2.730080 3.813599 21 O 2.506776 3.542403 5.382006 4.758326 3.482839 22 O 3.546879 2.503529 4.519877 3.251024 4.888670 23 O 2.361926 2.356620 4.662051 3.591567 3.809281 6 7 8 9 10 6 C 0.000000 7 H 2.179391 0.000000 8 H 2.166611 1.805953 0.000000 9 H 1.123385 2.317251 3.003375 0.000000 10 H 1.124741 2.776392 2.287628 1.798053 0.000000 11 H 2.205710 4.292552 4.056321 2.550856 2.530417 12 H 3.485846 2.475739 2.680119 3.993534 4.311843 13 C 2.514895 3.877540 3.237865 3.361393 3.108662 14 H 3.493335 4.977674 4.225782 4.299093 3.941555 15 C 2.912376 3.406361 2.819723 3.749691 3.642003 16 H 4.010070 4.309545 3.656378 4.836742 4.697571 17 H 2.703730 3.843915 4.606398 2.191301 3.605720 18 H 3.080754 2.378372 3.726500 2.809310 4.146701 19 C 3.927017 4.917491 5.297288 3.973063 4.896547 20 C 4.219849 4.116133 4.764305 4.329279 5.316992 21 O 4.713312 5.998340 6.222872 4.771615 5.545781 22 O 5.180750 4.676973 5.316168 5.339474 6.252076 23 O 4.655941 5.128566 5.540013 4.799572 5.696674 11 12 13 14 15 11 H 0.000000 12 H 4.881356 0.000000 13 C 2.173278 3.387535 0.000000 14 H 2.511965 4.308468 1.101183 0.000000 15 C 3.400797 2.165090 1.396285 2.172236 0.000000 16 H 4.312933 2.510766 2.174083 2.515529 1.099260 17 H 2.430129 4.480489 3.338682 3.976759 3.895209 18 H 4.286231 2.544235 3.876831 4.838587 3.408104 19 C 3.135425 4.327514 2.892401 3.107986 3.290216 20 C 4.564488 2.766898 3.497435 4.087757 2.896014 21 O 3.353594 5.455644 3.438978 3.282058 4.124907 22 O 5.713837 2.864378 4.397278 4.947594 3.500702 23 O 4.301228 3.894419 3.390559 3.624773 3.230359 16 17 18 19 20 16 H 0.000000 17 H 4.785766 0.000000 18 H 4.136301 2.706107 0.000000 19 C 3.730540 2.243937 3.362177 0.000000 20 C 3.100410 3.346728 2.259164 2.287621 0.000000 21 O 4.464650 2.925682 4.552114 1.221761 3.416799 22 O 3.397524 4.533970 2.941480 3.417758 1.222054 23 O 3.322994 3.333081 3.355480 1.411243 1.411524 21 22 23 21 O 0.000000 22 O 4.452109 0.000000 23 O 2.240284 2.242084 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308980 -0.729267 -1.030408 2 6 0 -0.245043 0.682063 -1.027992 3 6 0 2.415452 0.845210 -0.333702 4 6 0 1.219078 1.300553 0.426098 5 6 0 1.370635 -1.389619 0.143840 6 6 0 2.367075 -0.637783 -0.672012 7 1 0 2.562834 1.450620 -1.263615 8 1 0 3.305236 1.038388 0.330239 9 1 0 2.141136 -0.772271 -1.764193 10 1 0 3.382689 -1.090621 -0.503164 11 1 0 1.311597 -2.473256 -0.053818 12 1 0 0.983668 2.375532 0.403736 13 6 0 0.903215 -0.873436 1.359312 14 1 0 0.481084 -1.541567 2.126130 15 6 0 0.788979 0.512128 1.488834 16 1 0 0.251802 0.954357 2.339860 17 1 0 0.041377 -1.396201 -1.823571 18 1 0 0.246376 1.301807 -1.781818 19 6 0 -1.505869 -1.108055 -0.224117 20 6 0 -1.420119 1.177652 -0.261554 21 8 0 -2.024329 -2.165807 0.100015 22 8 0 -1.854489 2.282485 0.028414 23 8 0 -2.147976 0.067889 0.219123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560563 0.8627170 0.6536806 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9737474553 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.497218286899E-01 A.U. after 15 cycles Convg = 0.6692D-08 -V/T = 0.9989 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 -0.001231333 -0.000482053 0.001484343 2 6 -0.000924104 0.000250069 0.002266664 3 6 -0.001779108 0.001020208 -0.000668553 4 6 0.000690589 -0.003192379 -0.004743297 5 6 0.003719054 -0.002124994 0.004200895 6 6 -0.000758817 -0.000067481 -0.000376389 7 1 0.001022781 -0.000113484 -0.000704692 8 1 -0.001166656 -0.000423832 -0.001300443 9 1 -0.000695500 0.000215976 -0.000308828 10 1 -0.000060721 -0.000229916 0.000907288 11 1 0.000689911 -0.000683801 0.000571322 12 1 -0.000613110 -0.001325827 -0.000231504 13 6 -0.000569470 0.002036727 -0.003789244 14 1 -0.000163765 -0.000075934 -0.000694060 15 6 0.000413598 0.004860962 0.005212839 16 1 0.000951808 0.000107695 0.000545699 17 1 0.000300164 -0.000805694 -0.000508231 18 1 0.000917919 0.000134836 -0.000241723 19 6 0.000863322 -0.001326980 -0.000354878 20 6 0.000210374 0.001955762 0.000681565 21 8 -0.001213528 -0.003745782 -0.001087189 22 8 -0.000308770 0.003626954 -0.000464653 23 8 -0.000294637 0.000388968 -0.000396933 ------------------------------------------------------------------- Cartesian Forces: Max 0.005212839 RMS 0.001724743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006279726 RMS 0.001029249 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 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 --- -0.07396 0.00034 0.00244 0.01233 0.01533 Eigenvalues --- 0.01676 0.01697 0.01855 0.02383 0.02541 Eigenvalues --- 0.02785 0.03261 0.03436 0.03717 0.03854 Eigenvalues --- 0.04133 0.04555 0.04867 0.05147 0.05249 Eigenvalues --- 0.05587 0.06470 0.07241 0.07299 0.07394 Eigenvalues --- 0.07780 0.08374 0.08512 0.09717 0.10299 Eigenvalues --- 0.10682 0.13056 0.13424 0.14561 0.15570 Eigenvalues --- 0.15907 0.16075 0.19714 0.22807 0.25113 Eigenvalues --- 0.25827 0.27700 0.28003 0.30394 0.31463 Eigenvalues --- 0.31487 0.31645 0.31664 0.31712 0.31761 Eigenvalues --- 0.31762 0.34345 0.34367 0.36176 0.40504 Eigenvalues --- 0.44154 0.44914 0.47742 0.52675 0.59625 Eigenvalues --- 0.68858 0.91308 1.002201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D39 D24 1 0.52736 0.50711 0.17318 0.16441 -0.16343 D78 R19 D6 D8 D63 1 -0.15846 0.15241 0.14312 -0.14257 0.13208 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06248 -0.11685 -0.00204 -0.07396 2 R2 -0.37331 0.50711 -0.00016 0.00034 3 R3 0.01371 -0.01043 0.00218 0.00244 4 R4 0.00081 0.00560 -0.00102 0.01233 5 R5 -0.34853 0.52736 -0.00022 0.01533 6 R6 0.01434 -0.01292 0.00035 0.01676 7 R7 0.01487 0.00303 -0.00073 0.01697 8 R8 0.02437 0.00598 0.00031 0.01855 9 R9 0.01169 0.00462 0.00025 0.02383 10 R10 -0.00025 0.00170 0.00022 0.02541 11 R11 0.00827 0.00462 0.00006 0.02785 12 R12 0.00868 -0.00907 -0.00014 0.03261 13 R13 0.05552 -0.12808 0.00030 0.03436 14 R14 0.03189 -0.01599 0.00016 0.03717 15 R15 0.00754 0.00489 -0.00015 0.03854 16 R16 0.03929 -0.03936 0.00008 0.04133 17 R17 -0.00214 0.00201 0.00032 0.04555 18 R18 -0.00279 0.00144 -0.00004 0.04867 19 R19 0.12341 0.15241 0.00020 0.05147 20 R20 -0.00376 0.00929 -0.00031 0.05249 21 R21 -0.04353 0.08765 0.00008 0.05587 22 R22 -0.00285 -0.00072 0.00023 0.06470 23 R23 -0.00077 -0.00849 0.00032 0.07241 24 R24 -0.00027 -0.01156 -0.00047 0.07299 25 R25 0.00489 -0.00254 0.00019 0.07394 26 R26 0.00607 -0.00635 -0.00051 0.07780 27 A1 0.05183 -0.01474 0.00000 0.08374 28 A2 -0.06650 0.04155 -0.00004 0.08512 29 A3 0.00964 0.02485 -0.00039 0.09717 30 A4 0.06868 -0.05471 -0.00012 0.10299 31 A5 0.02873 -0.05842 0.00037 0.10682 32 A6 -0.02502 -0.00009 -0.00024 0.13056 33 A7 -0.01783 -0.01418 -0.00028 0.13424 34 A8 -0.07013 0.04462 0.00001 0.14561 35 A9 -0.02496 0.00704 0.00049 0.15570 36 A10 0.10578 -0.07976 -0.00019 0.15907 37 A11 0.09461 -0.05282 0.00090 0.16075 38 A12 0.01291 0.01690 0.00063 0.19714 39 A13 -0.02415 0.03503 -0.00114 0.22807 40 A14 -0.02978 0.01803 0.00056 0.25113 41 A15 0.00893 -0.02111 0.00036 0.25827 42 A16 0.00739 -0.00107 0.00243 0.27700 43 A17 -0.00318 -0.02631 -0.00051 0.28003 44 A18 0.04526 -0.00889 -0.00111 0.30394 45 A19 0.04692 -0.05119 0.00004 0.31463 46 A20 0.04951 -0.04438 -0.00022 0.31487 47 A21 0.05582 -0.04490 0.00008 0.31645 48 A22 -0.00484 0.00254 0.00017 0.31664 49 A23 -0.03279 0.03619 0.00045 0.31712 50 A24 -0.02735 0.02112 -0.00029 0.31761 51 A25 0.04346 -0.04679 0.00032 0.31762 52 A26 0.05542 -0.03450 -0.00015 0.34345 53 A27 0.05670 -0.02823 -0.00002 0.34367 54 A28 0.00045 0.01088 -0.00064 0.36176 55 A29 -0.03738 0.01973 0.00042 0.40504 56 A30 -0.02162 0.01038 -0.00560 0.44154 57 A31 0.00114 -0.00338 0.00089 0.44914 58 A32 -0.00013 0.00932 -0.00091 0.47742 59 A33 -0.00132 -0.00693 0.00786 0.52675 60 A34 -0.00712 0.01032 -0.00117 0.59625 61 A35 -0.00104 0.00122 -0.00301 0.68858 62 A36 0.00900 -0.01128 -0.00290 0.91308 63 A37 0.02149 -0.03215 -0.00643 1.00220 64 A38 -0.00282 0.01154 0.000001000.00000 65 A39 -0.01793 0.00890 0.000001000.00000 66 A40 0.02701 -0.03128 0.000001000.00000 67 A41 -0.00375 0.02095 0.000001000.00000 68 A42 -0.01144 0.00601 0.000001000.00000 69 A43 0.01954 -0.03190 0.000001000.00000 70 A44 0.00055 0.00460 0.000001000.00000 71 A45 -0.00538 -0.01646 0.000001000.00000 72 A46 0.00493 0.01251 0.000001000.00000 73 A47 -0.00048 0.00386 0.000001000.00000 74 A48 0.00802 -0.00582 0.000001000.00000 75 A49 -0.00740 0.00158 0.000001000.00000 76 A50 -0.05365 0.04231 0.000001000.00000 77 A51 0.01319 -0.00938 0.000001000.00000 78 D1 0.04412 0.01440 0.000001000.00000 79 D2 0.13441 -0.08086 0.000001000.00000 80 D3 -0.04511 0.07647 0.000001000.00000 81 D4 -0.06028 0.08105 0.000001000.00000 82 D5 0.03001 -0.01422 0.000001000.00000 83 D6 -0.14952 0.14312 0.000001000.00000 84 D7 0.10282 -0.04731 0.000001000.00000 85 D8 0.19311 -0.14257 0.000001000.00000 86 D9 0.01359 0.01477 0.000001000.00000 87 D10 -0.03322 -0.01557 0.000001000.00000 88 D11 -0.05201 -0.01101 0.000001000.00000 89 D12 -0.05618 -0.00701 0.000001000.00000 90 D13 -0.07262 0.00813 0.000001000.00000 91 D14 -0.09141 0.01269 0.000001000.00000 92 D15 -0.09558 0.01668 0.000001000.00000 93 D16 -0.07654 -0.01323 0.000001000.00000 94 D17 -0.09532 -0.00867 0.000001000.00000 95 D18 -0.09949 -0.00467 0.000001000.00000 96 D19 -0.00200 0.01845 0.000001000.00000 97 D20 -0.00907 -0.03161 0.000001000.00000 98 D21 0.07224 -0.01314 0.000001000.00000 99 D22 0.06517 -0.06320 0.000001000.00000 100 D23 0.16337 -0.11337 0.000001000.00000 101 D24 0.15630 -0.16343 0.000001000.00000 102 D25 -0.03999 -0.00173 0.000001000.00000 103 D26 -0.02568 -0.01826 0.000001000.00000 104 D27 -0.02878 -0.01779 0.000001000.00000 105 D28 -0.00412 -0.01262 0.000001000.00000 106 D29 0.01019 -0.02914 0.000001000.00000 107 D30 0.00710 -0.02868 0.000001000.00000 108 D31 -0.03371 -0.01810 0.000001000.00000 109 D32 -0.01940 -0.03463 0.000001000.00000 110 D33 -0.02250 -0.03416 0.000001000.00000 111 D34 0.00287 -0.04336 0.000001000.00000 112 D35 -0.01383 0.00665 0.000001000.00000 113 D36 -0.00766 -0.01010 0.000001000.00000 114 D37 -0.02435 0.03991 0.000001000.00000 115 D38 -0.19243 0.11440 0.000001000.00000 116 D39 -0.20912 0.16441 0.000001000.00000 117 D40 -0.02175 -0.03265 0.000001000.00000 118 D41 -0.10340 0.04598 0.000001000.00000 119 D42 0.06140 -0.10480 0.000001000.00000 120 D43 -0.05354 0.00669 0.000001000.00000 121 D44 -0.13519 0.08532 0.000001000.00000 122 D45 0.02961 -0.06547 0.000001000.00000 123 D46 -0.00984 -0.00681 0.000001000.00000 124 D47 -0.09149 0.07182 0.000001000.00000 125 D48 0.07331 -0.07896 0.000001000.00000 126 D49 0.06931 0.00077 0.000001000.00000 127 D50 0.06080 0.01863 0.000001000.00000 128 D51 0.07081 0.00635 0.000001000.00000 129 D52 0.12083 -0.04828 0.000001000.00000 130 D53 0.11232 -0.03042 0.000001000.00000 131 D54 0.12233 -0.04270 0.000001000.00000 132 D55 0.06370 -0.02139 0.000001000.00000 133 D56 0.05518 -0.00352 0.000001000.00000 134 D57 0.06520 -0.01581 0.000001000.00000 135 D58 0.02466 0.01094 0.000001000.00000 136 D59 0.05006 -0.00398 0.000001000.00000 137 D60 0.01757 0.01653 0.000001000.00000 138 D61 -0.03975 0.05664 0.000001000.00000 139 D62 -0.07536 0.09774 0.000001000.00000 140 D63 -0.11731 0.13208 0.000001000.00000 141 D64 -0.15292 0.17318 0.000001000.00000 142 D65 0.04668 -0.01855 0.000001000.00000 143 D66 0.01106 0.02255 0.000001000.00000 144 D67 -0.08018 0.03866 0.000001000.00000 145 D68 -0.07556 0.02136 0.000001000.00000 146 D69 -0.08185 0.02852 0.000001000.00000 147 D70 0.00414 -0.02189 0.000001000.00000 148 D71 0.00876 -0.03919 0.000001000.00000 149 D72 0.00248 -0.03202 0.000001000.00000 150 D73 -0.16740 0.09735 0.000001000.00000 151 D74 -0.16278 0.08005 0.000001000.00000 152 D75 -0.16907 0.08721 0.000001000.00000 153 D76 0.09433 -0.08958 0.000001000.00000 154 D77 0.05128 -0.01653 0.000001000.00000 155 D78 0.17355 -0.15846 0.000001000.00000 156 D79 0.13050 -0.08542 0.000001000.00000 157 D80 -0.00090 -0.03391 0.000001000.00000 158 D81 -0.04395 0.03914 0.000001000.00000 159 D82 0.00745 -0.04164 0.000001000.00000 160 D83 0.01610 -0.02976 0.000001000.00000 161 D84 0.04895 -0.06748 0.000001000.00000 162 D85 -0.02379 0.03874 0.000001000.00000 163 D86 0.00906 0.00101 0.000001000.00000 164 D87 0.00063 0.03638 0.000001000.00000 165 D88 -0.00496 -0.00332 0.000001000.00000 166 D89 0.05900 -0.04573 0.000001000.00000 167 D90 0.07674 -0.09869 0.000001000.00000 168 D91 0.00737 -0.02630 0.000001000.00000 169 D92 -0.00590 0.01337 0.000001000.00000 RFO step: Lambda0=5.626928668D-05 Lambda=-1.62774597D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04508745 RMS(Int)= 0.00142043 Iteration 2 RMS(Cart)= 0.00151681 RMS(Int)= 0.00032235 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00032234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66977 -0.00270 0.00000 -0.01268 -0.01298 2.65679 R2 4.06885 -0.00121 0.00000 0.01193 0.01194 4.08080 R3 2.06721 -0.00028 0.00000 -0.00132 -0.00132 2.06588 R4 2.81951 -0.00145 0.00000 -0.00134 -0.00142 2.81809 R5 4.07084 -0.00115 0.00000 0.02129 0.02141 4.09225 R6 2.06476 -0.00025 0.00000 -0.00088 -0.00088 2.06389 R7 2.81172 -0.00158 0.00000 -0.00148 -0.00135 2.81037 R8 2.81306 0.00179 0.00000 0.00145 0.00151 2.81457 R9 2.87590 -0.00002 0.00000 0.00470 0.00479 2.88069 R10 2.11530 0.00060 0.00000 0.00418 0.00418 2.11948 R11 2.12949 0.00016 0.00000 -0.00064 -0.00039 2.12910 R12 2.07999 0.00118 0.00000 0.00282 0.00282 2.08280 R13 2.62937 0.00628 0.00000 0.00049 0.00055 2.62992 R14 2.81801 0.00206 0.00000 0.00379 0.00389 2.82190 R15 2.08455 -0.00068 0.00000 -0.00073 -0.00073 2.08382 R16 2.64717 -0.00464 0.00000 -0.01770 -0.01766 2.62951 R17 2.12289 0.00015 0.00000 0.00013 0.00013 2.12302 R18 2.12545 0.00008 0.00000 0.00200 0.00200 2.12745 R19 10.04610 0.00031 0.00000 0.04643 0.04624 10.09234 R20 2.08093 -0.00063 0.00000 -0.00067 -0.00067 2.08026 R21 2.63860 -0.00115 0.00000 0.00320 0.00330 2.64190 R22 2.07730 0.00078 0.00000 0.00235 0.00235 2.07965 R23 2.30879 -0.00402 0.00000 -0.00403 -0.00403 2.30476 R24 2.66686 -0.00317 0.00000 -0.00691 -0.00683 2.66003 R25 2.30935 -0.00351 0.00000 -0.00445 -0.00454 2.30480 R26 2.66739 -0.00276 0.00000 -0.00627 -0.00614 2.66126 A1 1.84434 0.00068 0.00000 0.01108 0.01042 1.85476 A2 2.20905 -0.00019 0.00000 -0.00178 -0.00197 2.20708 A3 1.86397 -0.00057 0.00000 -0.00043 -0.00023 1.86374 A4 1.52939 0.00019 0.00000 0.00803 0.00836 1.53775 A5 1.82678 -0.00026 0.00000 -0.02872 -0.02851 1.79827 A6 2.08745 0.00046 0.00000 0.00589 0.00591 2.09335 A7 1.89518 0.00023 0.00000 -0.00009 -0.00069 1.89449 A8 2.19666 0.00032 0.00000 0.00328 0.00321 2.19987 A9 1.87327 -0.00089 0.00000 -0.00347 -0.00351 1.86976 A10 1.56796 -0.00023 0.00000 -0.00373 -0.00351 1.56445 A11 1.66436 0.00062 0.00000 0.01271 0.01301 1.67737 A12 2.11960 0.00034 0.00000 -0.00345 -0.00332 2.11628 A13 1.96708 -0.00110 0.00000 0.00710 0.00534 1.97242 A14 1.94379 -0.00010 0.00000 -0.01722 -0.01652 1.92727 A15 1.85608 0.00066 0.00000 0.00889 0.00917 1.86525 A16 1.92468 0.00070 0.00000 -0.00400 -0.00372 1.92096 A17 1.89983 0.00037 0.00000 0.01228 0.01264 1.91246 A18 1.86794 -0.00050 0.00000 -0.00648 -0.00658 1.86136 A19 1.68493 0.00015 0.00000 -0.02072 -0.02084 1.66409 A20 1.69242 0.00030 0.00000 0.00694 0.00704 1.69946 A21 1.71407 -0.00081 0.00000 -0.00578 -0.00568 1.70838 A22 2.04909 -0.00019 0.00000 -0.00744 -0.00698 2.04211 A23 2.05437 -0.00032 0.00000 0.01615 0.01545 2.06982 A24 2.09765 0.00067 0.00000 -0.00057 -0.00052 2.09713 A25 1.63910 -0.00062 0.00000 0.00179 0.00170 1.64080 A26 1.73332 0.00016 0.00000 -0.01484 -0.01470 1.71862 A27 1.67086 0.00041 0.00000 -0.00240 -0.00246 1.66840 A28 2.01862 -0.00005 0.00000 0.00445 0.00476 2.02339 A29 2.10818 0.00114 0.00000 0.00213 0.00164 2.10982 A30 2.09394 -0.00106 0.00000 -0.00080 -0.00076 2.09318 A31 1.97242 0.00042 0.00000 0.00966 0.00828 1.98071 A32 1.91684 -0.00024 0.00000 -0.00127 -0.00097 1.91587 A33 1.90737 -0.00012 0.00000 -0.00101 -0.00048 1.90689 A34 1.91469 -0.00017 0.00000 -0.00004 0.00037 1.91506 A35 1.89468 -0.00003 0.00000 -0.01076 -0.01034 1.88434 A36 1.85393 0.00012 0.00000 0.00290 0.00268 1.85661 A37 0.70795 -0.00074 0.00000 -0.00874 -0.00872 0.69922 A38 2.10430 -0.00082 0.00000 -0.00013 0.00004 2.10435 A39 2.06399 0.00105 0.00000 0.00413 0.00367 2.06767 A40 2.10148 -0.00023 0.00000 -0.00119 -0.00104 2.10044 A41 2.05573 -0.00098 0.00000 0.00431 0.00366 2.05938 A42 2.11111 0.00090 0.00000 -0.00307 -0.00317 2.10794 A43 2.10715 -0.00001 0.00000 -0.00666 -0.00669 2.10046 A44 2.35122 0.00005 0.00000 0.00033 0.00041 2.35163 A45 1.89988 0.00153 0.00000 0.00567 0.00551 1.90539 A46 2.03198 -0.00158 0.00000 -0.00599 -0.00591 2.02607 A47 2.35191 -0.00019 0.00000 -0.00153 -0.00153 2.35038 A48 1.89735 0.00168 0.00000 0.00753 0.00740 1.90475 A49 2.03389 -0.00148 0.00000 -0.00582 -0.00589 2.02799 A50 0.99669 -0.00002 0.00000 -0.00445 -0.00568 0.99101 A51 1.88973 -0.00175 0.00000 -0.00888 -0.00883 1.88090 D1 -0.18899 0.00074 0.00000 0.05142 0.05151 -0.13748 D2 1.62352 0.00079 0.00000 0.04806 0.04791 1.67143 D3 -1.96951 0.00032 0.00000 0.03858 0.03859 -1.93092 D4 -1.91501 0.00003 0.00000 0.03283 0.03304 -1.88197 D5 -0.10250 0.00008 0.00000 0.02948 0.02944 -0.07306 D6 2.58766 -0.00040 0.00000 0.01999 0.02012 2.60778 D7 1.74942 0.00050 0.00000 0.02372 0.02381 1.77323 D8 -2.72126 0.00055 0.00000 0.02036 0.02021 -2.70105 D9 -0.03110 0.00008 0.00000 0.01088 0.01089 -0.02021 D10 -0.95938 -0.00059 0.00000 -0.04115 -0.04075 -1.00013 D11 -2.99810 -0.00043 0.00000 -0.04374 -0.04368 -3.04178 D12 1.16124 0.00053 0.00000 -0.03905 -0.03917 1.12207 D13 1.26459 -0.00061 0.00000 -0.03864 -0.03825 1.22634 D14 -0.77413 -0.00046 0.00000 -0.04123 -0.04118 -0.81531 D15 -2.89798 0.00050 0.00000 -0.03654 -0.03667 -2.93465 D16 -2.92397 -0.00012 0.00000 -0.03325 -0.03279 -2.95676 D17 1.32049 0.00004 0.00000 -0.03584 -0.03572 1.28478 D18 -0.80335 0.00100 0.00000 -0.03115 -0.03121 -0.83456 D19 -3.13770 -0.00022 0.00000 -0.00555 -0.00542 3.14006 D20 0.02126 -0.00017 0.00000 -0.00637 -0.00638 0.01488 D21 -1.18715 0.00020 0.00000 -0.00566 -0.00597 -1.19312 D22 1.97182 0.00025 0.00000 -0.00648 -0.00694 1.96488 D23 0.48328 0.00042 0.00000 -0.01134 -0.01128 0.47200 D24 -2.64093 0.00047 0.00000 -0.01217 -0.01225 -2.65318 D25 1.23942 0.00013 0.00000 -0.02725 -0.02784 1.21158 D26 -2.97147 0.00003 0.00000 -0.03771 -0.03784 -3.00932 D27 -0.84275 0.00060 0.00000 -0.03794 -0.03800 -0.88075 D28 -0.99640 -0.00018 0.00000 -0.02920 -0.02966 -1.02607 D29 1.07589 -0.00028 0.00000 -0.03966 -0.03966 1.03623 D30 -3.07857 0.00030 0.00000 -0.03989 -0.03982 -3.11839 D31 -3.11838 -0.00053 0.00000 -0.02602 -0.02665 3.13816 D32 -1.04609 -0.00064 0.00000 -0.03647 -0.03665 -1.08274 D33 1.08264 -0.00006 0.00000 -0.03671 -0.03680 1.04583 D34 -3.12061 0.00029 0.00000 0.01174 0.01145 -3.10916 D35 0.03112 0.00011 0.00000 -0.01162 -0.01175 0.01937 D36 1.21854 0.00001 0.00000 0.00788 0.00815 1.22669 D37 -1.91291 -0.00017 0.00000 -0.01548 -0.01505 -1.92797 D38 -0.40633 -0.00014 0.00000 0.00487 0.00473 -0.40160 D39 2.74541 -0.00032 0.00000 -0.01849 -0.01848 2.72693 D40 -0.99973 -0.00002 0.00000 -0.06876 -0.06823 -1.06797 D41 -2.76881 -0.00040 0.00000 -0.06364 -0.06348 -2.83230 D42 0.79547 -0.00095 0.00000 -0.08330 -0.08323 0.71224 D43 1.17408 -0.00001 0.00000 -0.08204 -0.08184 1.09224 D44 -0.59501 -0.00039 0.00000 -0.07692 -0.07709 -0.67209 D45 2.96928 -0.00094 0.00000 -0.09657 -0.09684 2.87244 D46 -3.08003 -0.00027 0.00000 -0.09356 -0.09299 3.11017 D47 1.43408 -0.00065 0.00000 -0.08845 -0.08823 1.34584 D48 -1.28483 -0.00120 0.00000 -0.10810 -0.10798 -1.39281 D49 -0.29287 0.00028 0.00000 0.09987 0.09991 -0.19296 D50 1.85136 0.00018 0.00000 0.10567 0.10554 1.95689 D51 -2.40458 0.00012 0.00000 0.10787 0.10794 -2.29663 D52 -2.47711 0.00070 0.00000 0.12032 0.12049 -2.35663 D53 -0.33289 0.00060 0.00000 0.12613 0.12611 -0.20677 D54 1.69436 0.00053 0.00000 0.12832 0.12852 1.82288 D55 1.76182 0.00068 0.00000 0.12322 0.12316 1.88498 D56 -2.37714 0.00058 0.00000 0.12902 0.12879 -2.24836 D57 -0.34989 0.00051 0.00000 0.13121 0.13119 -0.21870 D58 -0.22081 0.00038 0.00000 -0.03315 -0.03434 -0.25515 D59 -2.34455 0.00111 0.00000 -0.05362 -0.05350 -2.39805 D60 1.85859 0.00036 0.00000 -0.05187 -0.05217 1.80641 D61 1.14902 -0.00060 0.00000 -0.02232 -0.02240 1.12662 D62 -1.84827 0.00013 0.00000 0.02042 0.02031 -1.82797 D63 -0.62898 -0.00023 0.00000 0.00080 0.00120 -0.62778 D64 2.65691 0.00050 0.00000 0.04354 0.04390 2.70082 D65 2.94751 -0.00056 0.00000 -0.01786 -0.01775 2.92976 D66 -0.04979 0.00016 0.00000 0.02488 0.02496 -0.02483 D67 1.37405 -0.00022 0.00000 -0.05628 -0.05656 1.31749 D68 -0.77137 -0.00008 0.00000 -0.06138 -0.06144 -0.83281 D69 -2.79025 -0.00011 0.00000 -0.05881 -0.05908 -2.84933 D70 -3.12391 -0.00037 0.00000 -0.07126 -0.07140 3.08788 D71 1.01386 -0.00023 0.00000 -0.07637 -0.07628 0.93758 D72 -1.00501 -0.00026 0.00000 -0.07380 -0.07392 -1.07894 D73 -0.35474 -0.00051 0.00000 -0.05490 -0.05498 -0.40971 D74 -2.50015 -0.00037 0.00000 -0.06001 -0.05986 -2.56001 D75 1.76416 -0.00040 0.00000 -0.05744 -0.05750 1.70666 D76 1.82568 0.00022 0.00000 -0.00731 -0.00713 1.81855 D77 -1.14141 0.00026 0.00000 -0.02539 -0.02531 -1.16672 D78 -2.74657 -0.00005 0.00000 -0.00628 -0.00634 -2.75291 D79 0.56953 -0.00001 0.00000 -0.02437 -0.02452 0.54500 D80 0.00671 0.00004 0.00000 0.01191 0.01191 0.01862 D81 -2.96038 0.00008 0.00000 -0.00617 -0.00627 -2.96665 D82 0.67375 -0.00008 0.00000 -0.10790 -0.10784 0.56591 D83 -0.06215 0.00039 0.00000 0.04861 0.04871 -0.01343 D84 2.93549 -0.00025 0.00000 0.00628 0.00650 2.94199 D85 -3.02953 0.00050 0.00000 0.03045 0.03046 -2.99906 D86 -0.03189 -0.00015 0.00000 -0.01188 -0.01175 -0.04364 D87 -0.00175 0.00024 0.00000 -0.00091 -0.00097 -0.00273 D88 -3.12956 0.00026 0.00000 -0.00161 -0.00178 -3.13134 D89 -0.75844 0.00044 0.00000 0.01893 0.01947 -0.73897 D90 2.37242 0.00064 0.00000 0.04373 0.04396 2.41638 D91 -0.01763 -0.00021 0.00000 0.00761 0.00771 -0.00992 D92 3.13202 -0.00036 0.00000 -0.01095 -0.01070 3.12132 Item Value Threshold Converged? Maximum Force 0.006280 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.226177 0.001800 NO RMS Displacement 0.045050 0.001200 NO Predicted change in Energy=-1.029290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422637 0.807788 -0.970633 2 6 0 0.377620 -0.593392 -1.076714 3 6 0 -2.319135 -0.780214 -0.627980 4 6 0 -1.209375 -1.330127 0.199279 5 6 0 -1.306877 1.382700 0.187617 6 6 0 -2.277295 0.738941 -0.747136 7 1 0 -2.315042 -1.246429 -1.648062 8 1 0 -3.281808 -1.093730 -0.133659 9 1 0 -2.035523 1.030663 -1.804770 10 1 0 -3.299526 1.156821 -0.528398 11 1 0 -1.205334 2.477127 0.098815 12 1 0 -0.990008 -2.404866 0.091589 13 6 0 -0.907232 0.740877 1.355757 14 1 0 -0.505245 1.318299 2.202405 15 6 0 -0.848060 -0.655888 1.361892 16 1 0 -0.362534 -1.188192 2.193770 17 1 0 0.107493 1.527275 -1.730994 18 1 0 -0.038992 -1.161623 -1.911198 19 6 0 1.559406 1.134601 -0.062426 20 6 0 1.498927 -1.130682 -0.260806 21 8 0 2.044396 2.167362 0.368479 22 8 0 1.931774 -2.246904 -0.027919 23 8 0 2.185169 -0.059341 0.342968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405911 0.000000 3 C 3.186923 2.740211 0.000000 4 C 2.933060 2.165523 1.489406 0.000000 5 C 2.159464 2.888079 2.523502 2.714604 0.000000 6 C 2.710041 2.988696 1.524395 2.513403 1.493285 7 H 3.489069 2.829015 1.121579 2.154570 3.361314 8 H 4.247258 3.811968 1.126669 2.112276 3.183752 9 H 2.605380 2.998480 2.178198 3.205006 2.150456 10 H 3.764557 4.109173 2.173290 3.329138 2.129401 11 H 2.565287 3.649068 3.518388 3.808581 1.102709 12 H 3.666746 2.552798 2.218975 1.102171 3.802010 13 C 2.680507 3.057455 2.870958 2.391190 1.391475 14 H 3.345109 3.897003 3.962957 3.394476 2.169362 15 C 3.032769 2.730017 2.477722 1.391695 2.396930 16 H 3.822810 3.405536 3.457890 2.171469 3.394984 17 H 1.093218 2.235684 3.525574 3.691185 2.387973 18 H 2.230772 1.092162 2.644083 2.419154 3.533573 19 C 1.491271 2.326232 4.362276 3.716117 2.887846 20 C 2.328073 1.487183 3.851654 2.754334 3.793509 21 O 2.504349 3.533905 5.359248 4.779966 3.446656 22 O 3.535159 2.499893 4.536681 3.280078 4.869224 23 O 2.363044 2.359647 4.663813 3.627460 3.781269 6 7 8 9 10 6 C 0.000000 7 H 2.180547 0.000000 8 H 2.178091 1.803154 0.000000 9 H 1.123452 2.299530 2.976387 0.000000 10 H 1.125801 2.828156 2.284975 1.800763 0.000000 11 H 2.210436 4.260035 4.137246 2.530831 2.553868 12 H 3.499155 2.474687 2.649936 4.061051 4.289973 13 C 2.509828 3.867071 3.350038 3.368374 3.073454 14 H 3.489356 4.967825 4.357106 4.299062 3.910417 15 C 2.904524 3.400087 2.889898 3.779189 3.587310 16 H 4.003632 4.309913 3.734703 4.869345 4.640604 17 H 2.697529 3.683611 4.572582 2.201041 3.631977 18 H 3.158668 2.292779 3.698663 2.967083 4.233014 19 C 3.917352 4.816108 5.329905 3.996258 4.881275 20 C 4.241681 4.060078 4.782568 4.421263 5.322540 21 O 4.686363 5.892801 6.265405 4.760339 5.512085 22 O 5.210451 4.654165 5.340639 5.444179 6.261176 23 O 4.662527 5.062141 5.584350 4.859539 5.685086 11 12 13 14 15 11 H 0.000000 12 H 4.886744 0.000000 13 C 2.164100 3.391264 0.000000 14 H 2.501619 4.307260 1.100827 0.000000 15 C 3.396879 2.166273 1.398032 2.172878 0.000000 16 H 4.305079 2.508621 2.172618 2.510564 1.100501 17 H 2.444163 4.470800 3.343071 3.986320 3.904514 18 H 4.317523 2.541897 3.878962 4.825882 3.409322 19 C 3.077688 4.364752 2.872380 3.070178 3.321208 20 C 4.523123 2.818248 3.450451 4.010190 2.892564 21 O 3.275578 5.494501 3.423694 3.253439 4.162200 22 O 5.672211 2.928488 4.347568 4.860460 3.491472 23 O 4.241319 3.955556 3.350974 3.548764 3.254927 16 17 18 19 20 16 H 0.000000 17 H 4.795671 0.000000 18 H 4.117785 2.698908 0.000000 19 C 3.765587 2.246411 3.353428 0.000000 20 C 3.081118 3.341000 2.256091 2.274757 0.000000 21 O 4.514946 2.927301 4.540878 1.219627 3.401563 22 O 3.364613 4.524698 2.934023 3.402121 1.219649 23 O 3.345230 3.336975 3.353085 1.407629 1.408277 21 22 23 21 O 0.000000 22 O 4.433459 0.000000 23 O 2.231294 2.233204 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301168 -0.718595 -1.034217 2 6 0 -0.248295 0.686317 -1.030473 3 6 0 2.411993 0.823340 -0.387941 4 6 0 1.249073 1.315431 0.401865 5 6 0 1.345636 -1.389259 0.191153 6 6 0 2.377474 -0.682195 -0.624488 7 1 0 2.477235 1.365363 -1.367682 8 1 0 3.339161 1.093104 0.192550 9 1 0 2.207704 -0.891736 -1.715092 10 1 0 3.382317 -1.121223 -0.369593 11 1 0 1.249731 -2.473244 0.012978 12 1 0 1.038098 2.396465 0.361418 13 6 0 0.868172 -0.835334 1.374960 14 1 0 0.409464 -1.472823 2.146333 15 6 0 0.809496 0.557283 1.482975 16 1 0 0.269056 1.027916 2.318158 17 1 0 0.064336 -1.380312 -1.823941 18 1 0 0.224178 1.313638 -1.789456 19 6 0 -1.497002 -1.106673 -0.232177 20 6 0 -1.421973 1.166745 -0.253697 21 8 0 -2.010627 -2.166283 0.085475 22 8 0 -1.868975 2.264606 0.033417 23 8 0 -2.148114 0.056739 0.219429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594240 0.8630476 0.6547559 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1620767515 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.507253824062E-01 A.U. after 15 cycles Convg = 0.2264D-08 -V/T = 0.9989 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 0.001209011 0.001287830 -0.000724720 2 6 0.000576636 -0.001183074 0.000090881 3 6 0.000337933 0.001059967 -0.001299706 4 6 -0.001884731 -0.001382123 0.000372020 5 6 -0.000650112 -0.000149300 -0.001345714 6 6 -0.000466721 -0.000322531 0.001242358 7 1 0.000121903 0.000428668 -0.000221156 8 1 -0.000302108 0.000789742 -0.000703045 9 1 -0.000567302 0.000080891 0.000216758 10 1 0.000365130 -0.000545102 0.000391450 11 1 -0.000051446 -0.000225528 0.000060886 12 1 -0.000528540 -0.000131800 -0.000071996 13 6 -0.002196799 0.000261995 0.001559782 14 1 0.000325497 -0.000140062 -0.000095370 15 6 0.003156980 0.000651817 0.000469385 16 1 -0.000223330 0.000124283 0.000371620 17 1 -0.000395815 0.000009609 0.000017061 18 1 0.000065489 -0.000458245 0.000075527 19 6 -0.000273662 0.000641788 -0.000661261 20 6 0.000326927 -0.000095004 -0.001296247 21 8 0.000543404 0.002055214 0.000567293 22 8 0.000869180 -0.002752588 0.000737347 23 8 -0.000357524 -0.000006447 0.000246845 ------------------------------------------------------------------- Cartesian Forces: Max 0.003156980 RMS 0.000901609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002430064 RMS 0.000521322 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 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 --- -0.07551 0.00034 0.00388 0.01315 0.01362 Eigenvalues --- 0.01672 0.01715 0.01849 0.02369 0.02523 Eigenvalues --- 0.02768 0.03258 0.03435 0.03646 0.03867 Eigenvalues --- 0.04155 0.04502 0.04850 0.05129 0.05240 Eigenvalues --- 0.05592 0.06426 0.07291 0.07301 0.07427 Eigenvalues --- 0.07753 0.08445 0.08628 0.09718 0.10409 Eigenvalues --- 0.10736 0.12988 0.13437 0.14580 0.15553 Eigenvalues --- 0.15846 0.16113 0.19808 0.22812 0.25148 Eigenvalues --- 0.25850 0.27784 0.28049 0.30432 0.31463 Eigenvalues --- 0.31489 0.31645 0.31663 0.31712 0.31762 Eigenvalues --- 0.31763 0.34347 0.34367 0.36230 0.40433 Eigenvalues --- 0.44260 0.44879 0.47731 0.52964 0.59652 Eigenvalues --- 0.68819 0.91611 1.003531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D39 D24 1 0.52707 0.50731 0.18171 0.16907 -0.16285 D78 D8 R19 D6 D63 1 -0.15797 -0.14617 0.13967 0.13669 0.13604 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07843 -0.11672 0.00096 -0.07551 2 R2 -0.39533 0.50731 0.00171 0.00034 3 R3 0.01467 -0.01041 0.00045 0.00388 4 R4 0.00856 0.00563 0.00107 0.01315 5 R5 -0.37083 0.52707 0.00001 0.01362 6 R6 0.01520 -0.01293 -0.00021 0.01672 7 R7 0.01750 0.00287 0.00066 0.01715 8 R8 0.02810 0.00641 -0.00015 0.01849 9 R9 0.00665 0.00365 -0.00036 0.02369 10 R10 -0.00135 0.00268 -0.00010 0.02523 11 R11 0.00998 0.00375 0.00004 0.02768 12 R12 0.00833 -0.00870 0.00036 0.03258 13 R13 0.06587 -0.12660 -0.00026 0.03435 14 R14 0.02778 -0.01646 0.00070 0.03646 15 R15 0.00807 0.00462 0.00029 0.03867 16 R16 0.04421 -0.04164 0.00005 0.04155 17 R17 -0.00227 0.00193 0.00042 0.04502 18 R18 -0.00343 0.00128 -0.00039 0.04850 19 R19 0.11833 0.13967 0.00023 0.05129 20 R20 -0.00375 0.00921 0.00019 0.05240 21 R21 -0.03950 0.08773 0.00026 0.05592 22 R22 -0.00359 -0.00032 0.00027 0.06426 23 R23 0.00024 -0.00817 0.00002 0.07291 24 R24 -0.00601 -0.01143 0.00052 0.07301 25 R25 0.00757 -0.00224 -0.00026 0.07427 26 R26 -0.00421 -0.00688 0.00024 0.07753 27 A1 0.04888 -0.01749 -0.00001 0.08445 28 A2 -0.07141 0.04336 -0.00049 0.08628 29 A3 -0.01068 0.02409 0.00038 0.09718 30 A4 0.07259 -0.05727 -0.00004 0.10409 31 A5 0.03925 -0.05211 0.00066 0.10736 32 A6 -0.00235 -0.00251 0.00012 0.12988 33 A7 -0.02244 -0.01347 -0.00046 0.13437 34 A8 -0.07736 0.04376 0.00035 0.14580 35 A9 -0.01743 0.00719 0.00022 0.15553 36 A10 0.11660 -0.07622 -0.00016 0.15846 37 A11 0.09139 -0.05609 -0.00034 0.16113 38 A12 0.00885 0.01824 -0.00018 0.19808 39 A13 -0.02759 0.03173 0.00001 0.22812 40 A14 -0.02858 0.01853 0.00047 0.25148 41 A15 0.00963 -0.01801 -0.00116 0.25850 42 A16 0.00870 -0.00204 -0.00299 0.27784 43 A17 -0.00725 -0.02334 -0.00110 0.28049 44 A18 0.04983 -0.01024 -0.00043 0.30432 45 A19 0.05690 -0.05631 0.00002 0.31463 46 A20 0.04962 -0.04283 0.00021 0.31489 47 A21 0.05523 -0.04256 0.00005 0.31645 48 A22 -0.00473 0.00260 0.00040 0.31663 49 A23 -0.03452 0.03519 -0.00052 0.31712 50 A24 -0.02642 0.01967 -0.00045 0.31762 51 A25 0.04759 -0.04254 -0.00008 0.31763 52 A26 0.05960 -0.03495 0.00003 0.34347 53 A27 0.05900 -0.03174 -0.00012 0.34367 54 A28 -0.01777 0.00851 0.00047 0.36230 55 A29 -0.02778 0.01990 -0.00024 0.40433 56 A30 -0.01407 0.01066 -0.00045 0.44260 57 A31 -0.00497 -0.00017 0.00093 0.44879 58 A32 0.00053 0.00836 -0.00200 0.47731 59 A33 0.00076 -0.00809 -0.00032 0.52964 60 A34 -0.00550 0.00888 0.00214 0.59652 61 A35 0.00202 0.00063 0.00061 0.68819 62 A36 0.00809 -0.01062 0.00189 0.91611 63 A37 0.02258 -0.03538 0.00323 1.00353 64 A38 0.00110 0.01254 0.000001000.00000 65 A39 -0.02902 0.00800 0.000001000.00000 66 A40 0.03351 -0.03022 0.000001000.00000 67 A41 -0.00472 0.02230 0.000001000.00000 68 A42 -0.01031 0.00461 0.000001000.00000 69 A43 0.02295 -0.03391 0.000001000.00000 70 A44 -0.00732 0.00460 0.000001000.00000 71 A45 0.00845 -0.01581 0.000001000.00000 72 A46 -0.00106 0.01185 0.000001000.00000 73 A47 0.00245 0.00296 0.000001000.00000 74 A48 0.00810 -0.00549 0.000001000.00000 75 A49 -0.01064 0.00307 0.000001000.00000 76 A50 -0.05387 0.04323 0.000001000.00000 77 A51 0.01174 -0.00990 0.000001000.00000 78 D1 0.03391 0.00045 0.000001000.00000 79 D2 0.13143 -0.09021 0.000001000.00000 80 D3 -0.05292 0.06587 0.000001000.00000 81 D4 -0.07024 0.07126 0.000001000.00000 82 D5 0.02729 -0.01940 0.000001000.00000 83 D6 -0.15707 0.13669 0.000001000.00000 84 D7 0.09428 -0.05551 0.000001000.00000 85 D8 0.19180 -0.14617 0.000001000.00000 86 D9 0.00744 0.00991 0.000001000.00000 87 D10 -0.02416 -0.00645 0.000001000.00000 88 D11 -0.02485 -0.00114 0.000001000.00000 89 D12 -0.03642 0.00250 0.000001000.00000 90 D13 -0.06587 0.01658 0.000001000.00000 91 D14 -0.06656 0.02190 0.000001000.00000 92 D15 -0.07813 0.02553 0.000001000.00000 93 D16 -0.04642 -0.00532 0.000001000.00000 94 D17 -0.04710 0.00000 0.000001000.00000 95 D18 -0.05867 0.00363 0.000001000.00000 96 D19 0.00249 0.02203 0.000001000.00000 97 D20 -0.00316 -0.03054 0.000001000.00000 98 D21 0.06906 -0.01017 0.000001000.00000 99 D22 0.06341 -0.06274 0.000001000.00000 100 D23 0.17826 -0.11028 0.000001000.00000 101 D24 0.17262 -0.16285 0.000001000.00000 102 D25 -0.03323 0.00790 0.000001000.00000 103 D26 -0.01816 -0.00803 0.000001000.00000 104 D27 -0.02028 -0.00824 0.000001000.00000 105 D28 0.00728 -0.00399 0.000001000.00000 106 D29 0.02234 -0.01992 0.000001000.00000 107 D30 0.02022 -0.02012 0.000001000.00000 108 D31 -0.02109 -0.00985 0.000001000.00000 109 D32 -0.00603 -0.02579 0.000001000.00000 110 D33 -0.00814 -0.02599 0.000001000.00000 111 D34 -0.00015 -0.04148 0.000001000.00000 112 D35 -0.00922 0.01369 0.000001000.00000 113 D36 -0.00610 -0.00776 0.000001000.00000 114 D37 -0.01518 0.04741 0.000001000.00000 115 D38 -0.20088 0.11390 0.000001000.00000 116 D39 -0.20995 0.16907 0.000001000.00000 117 D40 -0.00468 -0.03745 0.000001000.00000 118 D41 -0.09088 0.04111 0.000001000.00000 119 D42 0.08483 -0.11180 0.000001000.00000 120 D43 -0.03520 -0.00282 0.000001000.00000 121 D44 -0.12140 0.07574 0.000001000.00000 122 D45 0.05431 -0.07717 0.000001000.00000 123 D46 0.01450 -0.01547 0.000001000.00000 124 D47 -0.07170 0.06309 0.000001000.00000 125 D48 0.10401 -0.08982 0.000001000.00000 126 D49 0.04430 0.00642 0.000001000.00000 127 D50 0.03399 0.02418 0.000001000.00000 128 D51 0.04447 0.01148 0.000001000.00000 129 D52 0.09509 -0.03930 0.000001000.00000 130 D53 0.08478 -0.02154 0.000001000.00000 131 D54 0.09527 -0.03424 0.000001000.00000 132 D55 0.03376 -0.01188 0.000001000.00000 133 D56 0.02345 0.00588 0.000001000.00000 134 D57 0.03394 -0.00681 0.000001000.00000 135 D58 0.03479 -0.01009 0.000001000.00000 136 D59 0.06661 -0.02371 0.000001000.00000 137 D60 0.03160 -0.00280 0.000001000.00000 138 D61 -0.03194 0.05430 0.000001000.00000 139 D62 -0.08203 0.09997 0.000001000.00000 140 D63 -0.12187 0.13604 0.000001000.00000 141 D64 -0.17196 0.18171 0.000001000.00000 142 D65 0.05450 -0.01796 0.000001000.00000 143 D66 0.00440 0.02771 0.000001000.00000 144 D67 -0.06818 0.03588 0.000001000.00000 145 D68 -0.06119 0.01841 0.000001000.00000 146 D69 -0.06899 0.02597 0.000001000.00000 147 D70 0.02012 -0.02369 0.000001000.00000 148 D71 0.02711 -0.04116 0.000001000.00000 149 D72 0.01931 -0.03361 0.000001000.00000 150 D73 -0.16237 0.09618 0.000001000.00000 151 D74 -0.15537 0.07871 0.000001000.00000 152 D75 -0.16318 0.08626 0.000001000.00000 153 D76 0.09690 -0.09183 0.000001000.00000 154 D77 0.05352 -0.01902 0.000001000.00000 155 D78 0.18439 -0.15797 0.000001000.00000 156 D79 0.14101 -0.08517 0.000001000.00000 157 D80 -0.00620 -0.03369 0.000001000.00000 158 D81 -0.04958 0.03912 0.000001000.00000 159 D82 0.04178 -0.05558 0.000001000.00000 160 D83 0.00518 -0.02941 0.000001000.00000 161 D84 0.05135 -0.07062 0.000001000.00000 162 D85 -0.03512 0.03928 0.000001000.00000 163 D86 0.01106 -0.00193 0.000001000.00000 164 D87 -0.00269 0.03935 0.000001000.00000 165 D88 -0.00706 -0.00221 0.000001000.00000 166 D89 0.05439 -0.04374 0.000001000.00000 167 D90 0.06383 -0.10178 0.000001000.00000 168 D91 0.00691 -0.03259 0.000001000.00000 169 D92 -0.00021 0.01115 0.000001000.00000 RFO step: Lambda0=1.231177601D-05 Lambda=-1.69661755D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06943077 RMS(Int)= 0.00284167 Iteration 2 RMS(Cart)= 0.00339396 RMS(Int)= 0.00079588 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00079586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65679 0.00208 0.00000 0.01369 0.01238 2.66917 R2 4.08080 0.00130 0.00000 0.01552 0.01519 4.09599 R3 2.06588 0.00011 0.00000 0.00003 0.00003 2.06591 R4 2.81809 0.00015 0.00000 -0.00065 -0.00071 2.81738 R5 4.09225 0.00051 0.00000 -0.02273 -0.02274 4.06951 R6 2.06389 0.00016 0.00000 0.00166 0.00166 2.06555 R7 2.81037 0.00014 0.00000 0.00409 0.00400 2.81437 R8 2.81457 0.00073 0.00000 0.00467 0.00470 2.81927 R9 2.88069 -0.00136 0.00000 -0.01507 -0.01508 2.86561 R10 2.11948 0.00002 0.00000 0.00153 0.00153 2.12100 R11 2.12910 -0.00096 0.00000 -0.00322 -0.00305 2.12605 R12 2.08280 0.00003 0.00000 0.00044 0.00044 2.08324 R13 2.62992 0.00176 0.00000 0.01054 0.01103 2.64096 R14 2.82190 -0.00078 0.00000 -0.01909 -0.01899 2.80291 R15 2.08382 -0.00023 0.00000 -0.00222 -0.00222 2.08160 R16 2.62951 0.00084 0.00000 0.00408 0.00434 2.63384 R17 2.12302 -0.00031 0.00000 -0.00453 -0.00453 2.11849 R18 2.12745 -0.00046 0.00000 -0.00191 -0.00191 2.12554 R19 10.09234 0.00093 0.00000 0.11964 0.11946 10.21180 R20 2.08026 -0.00003 0.00000 -0.00042 -0.00042 2.07984 R21 2.64190 0.00015 0.00000 -0.00540 -0.00461 2.63729 R22 2.07965 0.00012 0.00000 0.00067 0.00067 2.08032 R23 2.30476 0.00216 0.00000 0.00631 0.00631 2.31107 R24 2.66003 0.00163 0.00000 0.00751 0.00798 2.66801 R25 2.30480 0.00243 0.00000 0.00818 0.00822 2.31302 R26 2.66126 0.00156 0.00000 0.00744 0.00780 2.66906 A1 1.85476 -0.00037 0.00000 0.02136 0.01955 1.87431 A2 2.20708 -0.00016 0.00000 -0.00274 -0.00278 2.20430 A3 1.86374 0.00037 0.00000 0.00563 0.00587 1.86961 A4 1.53775 0.00015 0.00000 -0.00536 -0.00478 1.53297 A5 1.79827 0.00000 0.00000 -0.03153 -0.03049 1.76778 A6 2.09335 -0.00011 0.00000 0.00391 0.00375 2.09710 A7 1.89449 -0.00017 0.00000 -0.01844 -0.02020 1.87429 A8 2.19987 -0.00009 0.00000 0.00160 0.00116 2.20103 A9 1.86976 0.00048 0.00000 0.00195 0.00237 1.87213 A10 1.56445 -0.00005 0.00000 -0.01427 -0.01352 1.55093 A11 1.67737 -0.00007 0.00000 0.05236 0.05305 1.73042 A12 2.11628 -0.00028 0.00000 -0.01074 -0.01072 2.10556 A13 1.97242 0.00027 0.00000 0.01378 0.01023 1.98265 A14 1.92727 0.00021 0.00000 0.00683 0.00806 1.93532 A15 1.86525 0.00006 0.00000 0.00903 0.00975 1.87500 A16 1.92096 -0.00003 0.00000 -0.00764 -0.00680 1.91417 A17 1.91246 -0.00067 0.00000 -0.01704 -0.01564 1.89683 A18 1.86136 0.00015 0.00000 -0.00595 -0.00670 1.85465 A19 1.66409 -0.00020 0.00000 -0.00865 -0.00865 1.65544 A20 1.69946 -0.00010 0.00000 0.00629 0.00621 1.70568 A21 1.70838 0.00007 0.00000 -0.00901 -0.00879 1.69959 A22 2.04211 0.00011 0.00000 -0.01009 -0.00913 2.03298 A23 2.06982 -0.00013 0.00000 0.01951 0.01806 2.08788 A24 2.09713 0.00011 0.00000 -0.00478 -0.00437 2.09276 A25 1.64080 0.00011 0.00000 0.02035 0.02013 1.66093 A26 1.71862 -0.00001 0.00000 0.00146 0.00163 1.72025 A27 1.66840 0.00019 0.00000 0.03353 0.03393 1.70233 A28 2.02339 -0.00007 0.00000 -0.00255 -0.00197 2.02142 A29 2.10982 0.00006 0.00000 -0.01848 -0.02068 2.08914 A30 2.09318 -0.00010 0.00000 0.00083 0.00062 2.09380 A31 1.98071 0.00049 0.00000 0.00537 0.00075 1.98145 A32 1.91587 -0.00019 0.00000 0.00083 0.00219 1.91806 A33 1.90689 -0.00028 0.00000 -0.00695 -0.00558 1.90130 A34 1.91506 -0.00009 0.00000 0.00288 0.00429 1.91935 A35 1.88434 -0.00005 0.00000 -0.00551 -0.00414 1.88020 A36 1.85661 0.00009 0.00000 0.00308 0.00239 1.85900 A37 0.69922 0.00012 0.00000 -0.00211 -0.00360 0.69562 A38 2.10435 0.00012 0.00000 0.00159 0.00139 2.10574 A39 2.06767 0.00000 0.00000 -0.00942 -0.01094 2.05673 A40 2.10044 -0.00015 0.00000 -0.00102 -0.00114 2.09930 A41 2.05938 -0.00038 0.00000 0.00350 0.00189 2.06127 A42 2.10794 0.00046 0.00000 0.00570 0.00517 2.11311 A43 2.10046 0.00003 0.00000 0.00359 0.00307 2.10353 A44 2.35163 -0.00001 0.00000 0.00117 0.00140 2.35302 A45 1.90539 -0.00099 0.00000 -0.01102 -0.01153 1.89386 A46 2.02607 0.00100 0.00000 0.00999 0.01022 2.03629 A47 2.35038 -0.00020 0.00000 0.00239 0.00168 2.35206 A48 1.90475 -0.00104 0.00000 -0.01104 -0.01153 1.89322 A49 2.02799 0.00124 0.00000 0.00903 0.00967 2.03766 A50 0.99101 -0.00004 0.00000 -0.01318 -0.01525 0.97576 A51 1.88090 0.00118 0.00000 0.01454 0.01443 1.89533 D1 -0.13748 0.00011 0.00000 0.08394 0.08359 -0.05389 D2 1.67143 -0.00013 0.00000 0.05031 0.04958 1.72101 D3 -1.93092 0.00006 0.00000 0.03145 0.03102 -1.89990 D4 -1.88197 0.00028 0.00000 0.07504 0.07541 -1.80655 D5 -0.07306 0.00003 0.00000 0.04140 0.04140 -0.03166 D6 2.60778 0.00023 0.00000 0.02254 0.02284 2.63062 D7 1.77323 0.00011 0.00000 0.05987 0.06000 1.83323 D8 -2.70105 -0.00014 0.00000 0.02624 0.02599 -2.67506 D9 -0.02021 0.00005 0.00000 0.00738 0.00743 -0.01278 D10 -1.00013 0.00006 0.00000 -0.06475 -0.06393 -1.06406 D11 -3.04178 0.00011 0.00000 -0.06650 -0.06639 -3.10817 D12 1.12207 0.00017 0.00000 -0.07551 -0.07579 1.04628 D13 1.22634 -0.00012 0.00000 -0.06558 -0.06490 1.16143 D14 -0.81531 -0.00008 0.00000 -0.06732 -0.06736 -0.88268 D15 -2.93465 -0.00002 0.00000 -0.07633 -0.07676 -3.01141 D16 -2.95676 -0.00021 0.00000 -0.06595 -0.06474 -3.02150 D17 1.28478 -0.00016 0.00000 -0.06769 -0.06720 1.21758 D18 -0.83456 -0.00010 0.00000 -0.07670 -0.07660 -0.91115 D19 3.14006 0.00013 0.00000 -0.01144 -0.01091 3.12915 D20 0.01488 -0.00010 0.00000 -0.02303 -0.02273 -0.00785 D21 -1.19312 -0.00015 0.00000 0.00116 0.00008 -1.19304 D22 1.96488 -0.00038 0.00000 -0.01043 -0.01173 1.95315 D23 0.47200 0.00000 0.00000 -0.02302 -0.02283 0.44916 D24 -2.65318 -0.00024 0.00000 -0.03461 -0.03465 -2.68783 D25 1.21158 -0.00049 0.00000 -0.06281 -0.06382 1.14776 D26 -3.00932 -0.00043 0.00000 -0.07374 -0.07380 -3.08312 D27 -0.88075 -0.00032 0.00000 -0.07932 -0.07894 -0.95968 D28 -1.02607 -0.00033 0.00000 -0.05380 -0.05487 -1.08094 D29 1.03623 -0.00028 0.00000 -0.06473 -0.06486 0.97137 D30 -3.11839 -0.00016 0.00000 -0.07031 -0.07000 3.09480 D31 3.13816 -0.00004 0.00000 -0.04428 -0.04550 3.09265 D32 -1.08274 0.00001 0.00000 -0.05521 -0.05549 -1.13823 D33 1.04583 0.00013 0.00000 -0.06079 -0.06063 0.98521 D34 -3.10916 -0.00039 0.00000 -0.02790 -0.02829 -3.13745 D35 0.01937 -0.00003 0.00000 0.01019 0.00992 0.02929 D36 1.22669 -0.00029 0.00000 -0.02814 -0.02757 1.19912 D37 -1.92797 0.00007 0.00000 0.00994 0.01065 -1.91732 D38 -0.40160 -0.00015 0.00000 -0.04195 -0.04211 -0.44371 D39 2.72693 0.00021 0.00000 -0.00386 -0.00389 2.72303 D40 -1.06797 -0.00060 0.00000 -0.11518 -0.11480 -1.18277 D41 -2.83230 -0.00040 0.00000 -0.11573 -0.11554 -2.94783 D42 0.71224 -0.00066 0.00000 -0.12647 -0.12639 0.58585 D43 1.09224 -0.00030 0.00000 -0.10990 -0.10993 0.98230 D44 -0.67209 -0.00010 0.00000 -0.11045 -0.11066 -0.78276 D45 2.87244 -0.00036 0.00000 -0.12119 -0.12152 2.75092 D46 3.11017 0.00002 0.00000 -0.10839 -0.10817 3.00200 D47 1.34584 0.00022 0.00000 -0.10894 -0.10890 1.23694 D48 -1.39281 -0.00004 0.00000 -0.11968 -0.11976 -1.51256 D49 -0.19296 0.00039 0.00000 0.15840 0.15852 -0.03444 D50 1.95689 0.00048 0.00000 0.16661 0.16632 2.12322 D51 -2.29663 0.00033 0.00000 0.16681 0.16723 -2.12940 D52 -2.35663 -0.00005 0.00000 0.14524 0.14568 -2.21094 D53 -0.20677 0.00005 0.00000 0.15346 0.15349 -0.05329 D54 1.82288 -0.00011 0.00000 0.15366 0.15440 1.97728 D55 1.88498 0.00018 0.00000 0.16700 0.16660 2.05158 D56 -2.24836 0.00028 0.00000 0.17522 0.17441 -2.07395 D57 -0.21870 0.00012 0.00000 0.17542 0.17532 -0.04338 D58 -0.25515 -0.00018 0.00000 -0.02577 -0.02719 -0.28234 D59 -2.39805 -0.00015 0.00000 -0.03804 -0.03632 -2.43436 D60 1.80641 0.00017 0.00000 -0.01633 -0.01636 1.79006 D61 1.12662 0.00065 0.00000 0.06100 0.06110 1.18772 D62 -1.82797 0.00000 0.00000 -0.01618 -0.01636 -1.84433 D63 -0.62778 0.00088 0.00000 0.07157 0.07213 -0.55565 D64 2.70082 0.00022 0.00000 -0.00561 -0.00534 2.69548 D65 2.92976 0.00061 0.00000 0.06148 0.06178 2.99154 D66 -0.02483 -0.00004 0.00000 -0.01570 -0.01569 -0.04052 D67 1.31749 -0.00008 0.00000 -0.10855 -0.10898 1.20851 D68 -0.83281 -0.00011 0.00000 -0.11564 -0.11564 -0.94844 D69 -2.84933 -0.00015 0.00000 -0.11778 -0.11846 -2.96779 D70 3.08788 -0.00005 0.00000 -0.09695 -0.09719 2.99069 D71 0.93758 -0.00008 0.00000 -0.10404 -0.10385 0.83374 D72 -1.07894 -0.00012 0.00000 -0.10618 -0.10667 -1.18561 D73 -0.40971 -0.00038 0.00000 -0.15750 -0.15716 -0.56687 D74 -2.56001 -0.00041 0.00000 -0.16459 -0.16381 -2.72382 D75 1.70666 -0.00045 0.00000 -0.16673 -0.16663 1.54003 D76 1.81855 -0.00018 0.00000 -0.00243 -0.00187 1.81668 D77 -1.16672 0.00002 0.00000 0.06170 0.06208 -1.10464 D78 -2.75291 0.00008 0.00000 0.03890 0.03818 -2.71474 D79 0.54500 0.00028 0.00000 0.10303 0.10213 0.64713 D80 0.01862 -0.00026 0.00000 -0.02493 -0.02505 -0.00643 D81 -2.96665 -0.00006 0.00000 0.03920 0.03890 -2.92775 D82 0.56591 -0.00015 0.00000 -0.13971 -0.14018 0.42573 D83 -0.01343 -0.00040 0.00000 -0.05576 -0.05575 -0.06918 D84 2.94199 0.00030 0.00000 0.02130 0.02151 2.96350 D85 -2.99906 -0.00023 0.00000 0.00797 0.00772 -2.99134 D86 -0.04364 0.00047 0.00000 0.08504 0.08498 0.04134 D87 -0.00273 0.00009 0.00000 0.02940 0.02916 0.02643 D88 -3.13134 -0.00009 0.00000 0.02028 0.01983 -3.11151 D89 -0.73897 0.00028 0.00000 0.05769 0.05816 -0.68081 D90 2.41638 -0.00009 0.00000 0.01770 0.01768 2.43406 D91 -0.00992 -0.00004 0.00000 -0.02467 -0.02444 -0.03435 D92 3.12132 0.00023 0.00000 0.00549 0.00592 3.12724 Item Value Threshold Converged? Maximum Force 0.002430 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.332141 0.001800 NO RMS Displacement 0.069418 0.001200 NO Predicted change in Energy=-1.423142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415572 0.756362 -1.000825 2 6 0 0.403094 -0.655222 -1.049034 3 6 0 -2.292089 -0.742901 -0.681867 4 6 0 -1.228276 -1.326967 0.185840 5 6 0 -1.280729 1.378681 0.196403 6 6 0 -2.301426 0.773440 -0.693458 7 1 0 -2.207776 -1.128298 -1.732635 8 1 0 -3.282662 -1.106374 -0.291479 9 1 0 -2.166142 1.147803 -1.741462 10 1 0 -3.310565 1.134868 -0.352636 11 1 0 -1.152860 2.469166 0.107685 12 1 0 -1.052903 -2.410785 0.086468 13 6 0 -0.920262 0.729142 1.375707 14 1 0 -0.501474 1.294386 2.222139 15 6 0 -0.851232 -0.664622 1.357266 16 1 0 -0.413271 -1.213998 2.204770 17 1 0 0.060058 1.433747 -1.781799 18 1 0 0.010059 -1.268485 -1.864003 19 6 0 1.553550 1.155543 -0.124227 20 6 0 1.542110 -1.135937 -0.218626 21 8 0 2.022116 2.222132 0.247892 22 8 0 1.988832 -2.236380 0.077410 23 8 0 2.191714 -0.014236 0.342346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412462 0.000000 3 C 3.111423 2.721491 0.000000 4 C 2.907004 2.153491 1.491894 0.000000 5 C 2.167504 2.919440 2.509047 2.706177 0.000000 6 C 2.734382 3.079276 1.516414 2.517245 1.483237 7 H 3.312015 2.740028 1.122387 2.163200 3.296293 8 H 4.201178 3.789753 1.125056 2.120612 3.228198 9 H 2.714225 3.214239 2.171028 3.273923 2.143031 10 H 3.800989 4.180988 2.161412 3.269024 2.116866 11 H 2.573416 3.677063 3.498372 3.797686 1.101535 12 H 3.656426 2.547802 2.215347 1.102403 3.797900 13 C 2.726371 3.089839 2.877922 2.395463 1.393770 14 H 3.393809 3.914051 3.973675 3.397977 2.172084 15 C 3.030608 2.713615 2.498052 1.397534 2.388966 16 H 3.852940 3.400872 3.476287 2.180155 3.392345 17 H 1.093234 2.240181 3.388251 3.626700 2.390402 18 H 2.238196 1.093042 2.640751 2.395569 3.594285 19 C 1.490893 2.336169 4.324811 3.741330 2.861071 20 C 2.337032 1.489302 3.882029 2.806265 3.803152 21 O 2.507740 3.547170 5.316789 4.813004 3.409230 22 O 3.548837 2.506691 4.597093 3.344932 4.875741 23 O 2.356398 2.354987 4.656657 3.666618 3.744245 6 7 8 9 10 6 C 0.000000 7 H 2.169162 0.000000 8 H 2.158265 1.797996 0.000000 9 H 1.121054 2.276499 2.903512 0.000000 10 H 1.124789 2.870969 2.242250 1.799641 0.000000 11 H 2.199209 4.176286 4.180894 2.488390 2.578359 12 H 3.508046 2.507517 2.610778 4.152611 4.226288 13 C 2.488176 3.843119 3.424845 3.382933 2.977471 14 H 3.465821 4.941771 4.451621 4.301481 3.813909 15 C 2.894227 3.406273 2.970750 3.823086 3.494317 16 H 3.989331 4.327904 3.804767 4.921728 4.522368 17 H 2.682741 3.421924 4.455003 2.244852 3.673273 18 H 3.298878 2.226140 3.652550 3.254122 4.368853 19 C 3.915465 4.685133 5.341646 4.056059 4.869518 20 C 4.317864 4.043999 4.825412 4.613635 5.359381 21 O 4.655950 5.748031 6.285742 4.759540 5.475424 22 O 5.297128 4.702725 5.403854 5.659046 6.295543 23 O 4.677780 4.990209 5.618122 4.968249 5.663790 11 12 13 14 15 11 H 0.000000 12 H 4.881021 0.000000 13 C 2.165564 3.396892 0.000000 14 H 2.505060 4.312014 1.100605 0.000000 15 C 3.387190 2.169029 1.395594 2.169804 0.000000 16 H 4.302378 2.515678 2.172597 2.509995 1.100858 17 H 2.472531 4.416960 3.380435 4.045523 3.884241 18 H 4.382917 2.497814 3.918129 4.850415 3.388664 19 C 3.017290 4.422294 2.924272 3.122152 3.360178 20 C 4.512882 2.907303 3.476160 4.005002 2.904076 21 O 3.187657 5.562888 3.486915 3.335697 4.221397 22 O 5.658030 3.046744 4.352324 4.823670 3.489185 23 O 4.172352 4.041838 3.362267 3.535446 3.273008 16 17 18 19 20 16 H 0.000000 17 H 4.809088 0.000000 18 H 4.091099 2.703944 0.000000 19 C 3.861002 2.248435 3.359329 0.000000 20 C 3.114876 3.353098 2.252113 2.293452 0.000000 21 O 4.644079 2.931018 4.548943 1.222963 3.424131 22 O 3.367644 4.543860 2.936230 3.425678 1.223999 23 O 3.419649 3.339552 3.346750 1.411852 1.412405 21 22 23 21 O 0.000000 22 O 4.461894 0.000000 23 O 2.244778 2.247059 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280270 -0.701364 -1.031697 2 6 0 -0.287562 0.711045 -1.021836 3 6 0 2.378126 0.819961 -0.484475 4 6 0 1.253623 1.353121 0.338315 5 6 0 1.348856 -1.349683 0.242549 6 6 0 2.412558 -0.694332 -0.556855 7 1 0 2.352508 1.247365 -1.521982 8 1 0 3.336793 1.180347 -0.018825 9 1 0 2.348127 -1.026772 -1.625543 10 1 0 3.404471 -1.055856 -0.168834 11 1 0 1.244259 -2.437191 0.101963 12 1 0 1.067287 2.437649 0.272196 13 6 0 0.906026 -0.754485 1.422479 14 1 0 0.445044 -1.359921 2.217636 15 6 0 0.815844 0.637783 1.456234 16 1 0 0.317727 1.145604 2.296403 17 1 0 0.133529 -1.340946 -1.815831 18 1 0 0.145008 1.362802 -1.785274 19 6 0 -1.463513 -1.151890 -0.244470 20 6 0 -1.483154 1.141477 -0.245105 21 8 0 -1.936888 -2.239227 0.054284 22 8 0 -1.964912 2.222561 0.066886 23 8 0 -2.147945 -0.011193 0.228487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2510524 0.8570883 0.6496153 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2694680277 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.507348998083E-01 A.U. after 16 cycles Convg = 0.3156D-08 -V/T = 0.9989 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 -0.000944055 -0.000426170 0.001267200 2 6 -0.000632238 0.001851593 0.001289832 3 6 -0.000679581 -0.004434859 0.000550159 4 6 0.002914793 0.001138948 0.000133262 5 6 0.001671720 0.003753830 0.002784573 6 6 -0.001885768 0.001195952 -0.003784405 7 1 0.001061852 -0.001068946 0.000482464 8 1 -0.000736889 -0.001295646 0.000479729 9 1 -0.000182057 0.000715568 -0.001436341 10 1 -0.001004142 0.000931443 0.000280552 11 1 0.001021963 0.000891716 0.000157398 12 1 -0.000063702 0.000189246 -0.000074123 13 6 0.007939420 -0.001157294 -0.001279729 14 1 -0.000821442 0.000134276 0.000497756 15 6 -0.007170555 -0.002237152 0.000393475 16 1 0.000877553 0.000025459 -0.001179224 17 1 0.000066525 -0.000650063 -0.000293021 18 1 0.000722226 0.000451733 -0.000543377 19 6 -0.000281607 -0.001812506 0.000604701 20 6 -0.000499648 0.000383035 0.004134661 21 8 -0.001819232 -0.006772646 -0.001578436 22 8 -0.001667837 0.008803926 -0.002288058 23 8 0.002112702 -0.000611441 -0.000599048 ------------------------------------------------------------------- Cartesian Forces: Max 0.008803926 RMS 0.002360996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008408277 RMS 0.001524919 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 17 20 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 --- -0.06243 0.00106 0.00349 0.01081 0.01427 Eigenvalues --- 0.01675 0.01687 0.02092 0.02233 0.02582 Eigenvalues --- 0.02771 0.03265 0.03432 0.03625 0.03842 Eigenvalues --- 0.04118 0.04430 0.04830 0.05127 0.05181 Eigenvalues --- 0.05350 0.06502 0.07251 0.07306 0.07335 Eigenvalues --- 0.07734 0.08433 0.08668 0.09666 0.10372 Eigenvalues --- 0.10461 0.12637 0.13477 0.14538 0.15515 Eigenvalues --- 0.15962 0.16256 0.19910 0.22834 0.25163 Eigenvalues --- 0.25983 0.27995 0.28626 0.30480 0.31465 Eigenvalues --- 0.31492 0.31645 0.31668 0.31734 0.31763 Eigenvalues --- 0.31776 0.34347 0.34368 0.36175 0.40457 Eigenvalues --- 0.44499 0.45067 0.47915 0.53270 0.60424 Eigenvalues --- 0.68703 0.91978 1.006151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D39 D24 D8 1 0.53889 0.50641 0.17318 -0.16348 -0.15861 R19 D64 D6 D78 D38 1 0.15683 0.15473 0.14681 -0.13571 0.13349 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08992 -0.10939 -0.00223 -0.06243 2 R2 -0.42243 0.50641 0.00048 0.00106 3 R3 0.01580 -0.01020 0.00042 0.00349 4 R4 0.01238 0.01844 -0.00009 0.01081 5 R5 -0.38192 0.53889 0.00067 0.01427 6 R6 0.01592 -0.01427 0.00014 0.01675 7 R7 0.01721 0.00186 0.00018 0.01687 8 R8 0.02648 0.00766 0.00116 0.02092 9 R9 0.00301 -0.01533 -0.00319 0.02233 10 R10 -0.00187 0.00029 0.00171 0.02582 11 R11 0.00868 -0.00270 0.00000 0.02771 12 R12 0.00886 -0.00574 -0.00092 0.03265 13 R13 0.06600 -0.10252 0.00079 0.03432 14 R14 0.03001 -0.02892 -0.00097 0.03625 15 R15 0.00932 -0.00178 -0.00023 0.03842 16 R16 0.05349 -0.06032 0.00001 0.04118 17 R17 -0.00116 -0.00312 -0.00007 0.04430 18 R18 -0.00317 -0.00387 -0.00025 0.04830 19 R19 0.07551 0.15683 0.00007 0.05127 20 R20 -0.00393 0.00584 -0.00046 0.05181 21 R21 -0.03495 0.08242 0.00034 0.05350 22 R22 -0.00406 0.00273 -0.00136 0.06502 23 R23 -0.00153 -0.00058 0.00063 0.07251 24 R24 -0.01175 -0.00660 0.00043 0.07306 25 R25 0.00457 0.00519 0.00060 0.07335 26 R26 -0.01189 0.00587 -0.00072 0.07734 27 A1 0.04223 -0.01085 0.00021 0.08433 28 A2 -0.07498 0.04293 0.00045 0.08668 29 A3 -0.02257 0.02601 -0.00129 0.09666 30 A4 0.07570 -0.06162 -0.00030 0.10372 31 A5 0.06302 -0.06162 -0.00033 0.10461 32 A6 0.00745 -0.00278 0.00054 0.12637 33 A7 -0.01651 -0.02318 0.00115 0.13477 34 A8 -0.07641 0.04788 -0.00107 0.14538 35 A9 -0.01681 0.01441 0.00007 0.15515 36 A10 0.10939 -0.07578 0.00064 0.15962 37 A11 0.08367 -0.06346 0.00064 0.16256 38 A12 0.00802 0.01684 0.00058 0.19910 39 A13 -0.02564 0.02465 -0.00065 0.22834 40 A14 -0.03043 0.02330 -0.00097 0.25163 41 A15 0.00613 -0.01698 0.00300 0.25983 42 A16 0.00807 -0.00091 0.00108 0.27995 43 A17 -0.00138 -0.02783 0.01123 0.28626 44 A18 0.04901 -0.00587 -0.00044 0.30480 45 A19 0.06456 -0.05723 0.00027 0.31465 46 A20 0.05310 -0.04181 -0.00074 0.31492 47 A21 0.05860 -0.03048 0.00030 0.31645 48 A22 -0.00634 0.00858 -0.00074 0.31668 49 A23 -0.04145 0.02161 0.00193 0.31734 50 A24 -0.02173 0.02065 0.00051 0.31763 51 A25 0.05297 -0.05331 0.00218 0.31776 52 A26 0.06482 -0.02900 -0.00025 0.34347 53 A27 0.04869 -0.01952 -0.00035 0.34368 54 A28 -0.00723 0.00649 -0.00080 0.36175 55 A29 -0.04280 0.02468 0.00038 0.40457 56 A30 -0.01974 0.01126 0.00248 0.44499 57 A31 -0.00441 0.01204 -0.00450 0.45067 58 A32 -0.00175 0.00290 0.00402 0.47915 59 A33 0.00353 -0.01189 0.00257 0.53270 60 A34 -0.00787 0.00771 -0.00046 0.60424 61 A35 0.00342 -0.00723 -0.00271 0.68703 62 A36 0.00818 -0.00510 -0.00641 0.91978 63 A37 0.02466 -0.03818 -0.01067 1.00615 64 A38 -0.00081 0.00867 0.000001000.00000 65 A39 -0.02130 0.01225 0.000001000.00000 66 A40 0.03424 -0.03022 0.000001000.00000 67 A41 -0.00963 0.01503 0.000001000.00000 68 A42 -0.01209 0.01203 0.000001000.00000 69 A43 0.02488 -0.02961 0.000001000.00000 70 A44 -0.01164 0.00324 0.000001000.00000 71 A45 0.01899 -0.02793 0.000001000.00000 72 A46 -0.00735 0.02481 0.000001000.00000 73 A47 0.00193 0.00307 0.000001000.00000 74 A48 0.01345 -0.01674 0.000001000.00000 75 A49 -0.01505 0.01291 0.000001000.00000 76 A50 -0.04572 0.03406 0.000001000.00000 77 A51 0.00757 0.00365 0.000001000.00000 78 D1 0.00768 0.00113 0.000001000.00000 79 D2 0.10320 -0.09546 0.000001000.00000 80 D3 -0.07278 0.07615 0.000001000.00000 81 D4 -0.09228 0.07178 0.000001000.00000 82 D5 0.00324 -0.02480 0.000001000.00000 83 D6 -0.17274 0.14681 0.000001000.00000 84 D7 0.08728 -0.06203 0.000001000.00000 85 D8 0.18280 -0.15861 0.000001000.00000 86 D9 0.00683 0.01300 0.000001000.00000 87 D10 0.00815 -0.01327 0.000001000.00000 88 D11 -0.00741 -0.00326 0.000001000.00000 89 D12 -0.01571 -0.00267 0.000001000.00000 90 D13 -0.03591 0.00784 0.000001000.00000 91 D14 -0.05148 0.01785 0.000001000.00000 92 D15 -0.05978 0.01844 0.000001000.00000 93 D16 -0.00788 -0.01238 0.000001000.00000 94 D17 -0.02344 -0.00237 0.000001000.00000 95 D18 -0.03174 -0.00178 0.000001000.00000 96 D19 0.00385 0.00979 0.000001000.00000 97 D20 0.00367 -0.02461 0.000001000.00000 98 D21 0.06878 -0.01884 0.000001000.00000 99 D22 0.06859 -0.05324 0.000001000.00000 100 D23 0.19762 -0.12908 0.000001000.00000 101 D24 0.19743 -0.16348 0.000001000.00000 102 D25 -0.01364 -0.00112 0.000001000.00000 103 D26 0.00147 -0.01061 0.000001000.00000 104 D27 0.00550 -0.00636 0.000001000.00000 105 D28 0.03009 -0.01850 0.000001000.00000 106 D29 0.04520 -0.02799 0.000001000.00000 107 D30 0.04923 -0.02374 0.000001000.00000 108 D31 -0.00339 -0.01764 0.000001000.00000 109 D32 0.01172 -0.02714 0.000001000.00000 110 D33 0.01575 -0.02289 0.000001000.00000 111 D34 0.00210 -0.03712 0.000001000.00000 112 D35 -0.01486 0.00257 0.000001000.00000 113 D36 -0.00823 0.00908 0.000001000.00000 114 D37 -0.02520 0.04877 0.000001000.00000 115 D38 -0.18961 0.13349 0.000001000.00000 116 D39 -0.20658 0.17318 0.000001000.00000 117 D40 0.02947 -0.03259 0.000001000.00000 118 D41 -0.06335 0.04318 0.000001000.00000 119 D42 0.12813 -0.09802 0.000001000.00000 120 D43 -0.00309 0.00314 0.000001000.00000 121 D44 -0.09591 0.07890 0.000001000.00000 122 D45 0.09557 -0.06229 0.000001000.00000 123 D46 0.04282 -0.00123 0.000001000.00000 124 D47 -0.05000 0.07454 0.000001000.00000 125 D48 0.14148 -0.06666 0.000001000.00000 126 D49 0.00558 -0.00913 0.000001000.00000 127 D50 -0.00926 0.01190 0.000001000.00000 128 D51 0.00163 0.00057 0.000001000.00000 129 D52 0.05828 -0.05730 0.000001000.00000 130 D53 0.04345 -0.03626 0.000001000.00000 131 D54 0.05433 -0.04759 0.000001000.00000 132 D55 -0.00394 -0.03420 0.000001000.00000 133 D56 -0.01877 -0.01316 0.000001000.00000 134 D57 -0.00789 -0.02449 0.000001000.00000 135 D58 0.04569 -0.00948 0.000001000.00000 136 D59 0.07388 -0.01238 0.000001000.00000 137 D60 0.03877 0.00602 0.000001000.00000 138 D61 -0.04791 0.04599 0.000001000.00000 139 D62 -0.08229 0.07428 0.000001000.00000 140 D63 -0.14926 0.12643 0.000001000.00000 141 D64 -0.18363 0.15473 0.000001000.00000 142 D65 0.04559 -0.01693 0.000001000.00000 143 D66 0.01121 0.01137 0.000001000.00000 144 D67 -0.04970 0.05145 0.000001000.00000 145 D68 -0.03819 0.03302 0.000001000.00000 146 D69 -0.04566 0.03903 0.000001000.00000 147 D70 0.04925 -0.00741 0.000001000.00000 148 D71 0.06076 -0.02584 0.000001000.00000 149 D72 0.05329 -0.01983 0.000001000.00000 150 D73 -0.12952 0.10115 0.000001000.00000 151 D74 -0.11802 0.08272 0.000001000.00000 152 D75 -0.12548 0.08873 0.000001000.00000 153 D76 0.10438 -0.06714 0.000001000.00000 154 D77 0.03865 -0.01617 0.000001000.00000 155 D78 0.18586 -0.13571 0.000001000.00000 156 D79 0.12013 -0.08475 0.000001000.00000 157 D80 0.00229 -0.02358 0.000001000.00000 158 D81 -0.06344 0.02739 0.000001000.00000 159 D82 0.08049 -0.04156 0.000001000.00000 160 D83 0.01916 -0.02684 0.000001000.00000 161 D84 0.05094 -0.05227 0.000001000.00000 162 D85 -0.04174 0.01885 0.000001000.00000 163 D86 -0.00996 -0.00658 0.000001000.00000 164 D87 -0.01285 0.02632 0.000001000.00000 165 D88 -0.01297 -0.00096 0.000001000.00000 166 D89 0.04768 -0.06108 0.000001000.00000 167 D90 0.06603 -0.10356 0.000001000.00000 168 D91 0.01682 -0.01806 0.000001000.00000 169 D92 0.00314 0.01357 0.000001000.00000 RFO step: Lambda0=7.948009707D-05 Lambda=-1.70058786D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02464795 RMS(Int)= 0.00034441 Iteration 2 RMS(Cart)= 0.00036501 RMS(Int)= 0.00013193 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66917 -0.00386 0.00000 -0.01304 -0.01313 2.65604 R2 4.09599 -0.00213 0.00000 0.00571 0.00565 4.10164 R3 2.06591 -0.00022 0.00000 -0.00071 -0.00071 2.06520 R4 2.81738 -0.00204 0.00000 -0.00053 -0.00055 2.81683 R5 4.06951 -0.00007 0.00000 0.03701 0.03697 4.10648 R6 2.06555 -0.00011 0.00000 -0.00099 -0.00099 2.06456 R7 2.81437 -0.00052 0.00000 -0.00054 -0.00045 2.81392 R8 2.81927 -0.00026 0.00000 -0.00454 -0.00450 2.81477 R9 2.86561 0.00541 0.00000 0.01692 0.01687 2.88247 R10 2.12100 0.00000 0.00000 0.00031 0.00031 2.12132 R11 2.12605 0.00195 0.00000 0.00317 0.00317 2.12922 R12 2.08324 -0.00019 0.00000 -0.00064 -0.00064 2.08260 R13 2.64096 -0.00239 0.00000 -0.01404 -0.01389 2.62707 R14 2.80291 0.00591 0.00000 0.01903 0.01899 2.82190 R15 2.08160 0.00099 0.00000 0.00222 0.00222 2.08382 R16 2.63384 0.00142 0.00000 -0.00257 -0.00256 2.63129 R17 2.11849 0.00156 0.00000 0.00395 0.00395 2.12244 R18 2.12554 0.00129 0.00000 0.00328 0.00328 2.12882 R19 10.21180 -0.00096 0.00000 0.07545 0.07544 10.28725 R20 2.07984 0.00014 0.00000 0.00022 0.00022 2.08006 R21 2.63729 0.00055 0.00000 0.00586 0.00604 2.64333 R22 2.08032 -0.00057 0.00000 -0.00093 -0.00093 2.07939 R23 2.31107 -0.00708 0.00000 -0.00629 -0.00629 2.30478 R24 2.66801 -0.00404 0.00000 -0.00841 -0.00846 2.65956 R25 2.31302 -0.00841 0.00000 -0.00874 -0.00875 2.30427 R26 2.66906 -0.00474 0.00000 -0.00745 -0.00746 2.66160 A1 1.87431 0.00101 0.00000 0.00625 0.00584 1.88014 A2 2.20430 0.00045 0.00000 -0.00280 -0.00273 2.20157 A3 1.86961 -0.00147 0.00000 -0.00283 -0.00282 1.86680 A4 1.53297 -0.00030 0.00000 0.00608 0.00628 1.53925 A5 1.76778 0.00002 0.00000 -0.01459 -0.01446 1.75332 A6 2.09710 0.00075 0.00000 0.00630 0.00627 2.10338 A7 1.87429 0.00080 0.00000 0.00079 0.00049 1.87479 A8 2.20103 0.00033 0.00000 0.00133 0.00142 2.20245 A9 1.87213 -0.00160 0.00000 -0.00504 -0.00511 1.86701 A10 1.55093 -0.00032 0.00000 -0.00454 -0.00444 1.54649 A11 1.73042 0.00059 0.00000 0.01384 0.01400 1.74442 A12 2.10556 0.00087 0.00000 -0.00036 -0.00038 2.10518 A13 1.98265 -0.00030 0.00000 -0.00035 -0.00053 1.98212 A14 1.93532 -0.00079 0.00000 -0.01408 -0.01395 1.92137 A15 1.87500 -0.00019 0.00000 -0.00006 -0.00009 1.87490 A16 1.91417 0.00049 0.00000 0.00677 0.00670 1.92086 A17 1.89683 0.00101 0.00000 0.00749 0.00757 1.90440 A18 1.85465 -0.00019 0.00000 0.00063 0.00058 1.85523 A19 1.65544 0.00024 0.00000 -0.00130 -0.00125 1.65419 A20 1.70568 0.00072 0.00000 0.00397 0.00403 1.70970 A21 1.69959 -0.00080 0.00000 -0.01057 -0.01067 1.68892 A22 2.03298 -0.00075 0.00000 -0.00281 -0.00280 2.03017 A23 2.08788 0.00115 0.00000 0.00649 0.00640 2.09428 A24 2.09276 -0.00045 0.00000 -0.00045 -0.00039 2.09238 A25 1.66093 -0.00022 0.00000 -0.00813 -0.00790 1.65303 A26 1.72025 0.00020 0.00000 -0.01156 -0.01147 1.70878 A27 1.70233 -0.00102 0.00000 -0.01619 -0.01637 1.68596 A28 2.02142 0.00036 0.00000 0.01027 0.01009 2.03150 A29 2.08914 -0.00004 0.00000 0.00456 0.00415 2.09329 A30 2.09380 0.00013 0.00000 0.00036 0.00018 2.09398 A31 1.98145 -0.00171 0.00000 0.00000 -0.00011 1.98134 A32 1.91806 0.00072 0.00000 0.00309 0.00310 1.92116 A33 1.90130 0.00069 0.00000 0.00202 0.00207 1.90337 A34 1.91935 0.00031 0.00000 0.00242 0.00247 1.92182 A35 1.88020 0.00053 0.00000 -0.00574 -0.00573 1.87447 A36 1.85900 -0.00046 0.00000 -0.00213 -0.00215 1.85685 A37 0.69562 -0.00078 0.00000 -0.00874 -0.00891 0.68671 A38 2.10574 0.00021 0.00000 0.00056 0.00042 2.10615 A39 2.05673 -0.00029 0.00000 0.00727 0.00674 2.06347 A40 2.09930 0.00026 0.00000 0.00064 0.00046 2.09976 A41 2.06127 0.00136 0.00000 0.00439 0.00383 2.06510 A42 2.11311 -0.00119 0.00000 -0.00679 -0.00722 2.10589 A43 2.10353 -0.00035 0.00000 -0.00304 -0.00345 2.10009 A44 2.35302 -0.00039 0.00000 -0.00135 -0.00134 2.35168 A45 1.89386 0.00358 0.00000 0.01076 0.01069 1.90455 A46 2.03629 -0.00320 0.00000 -0.00945 -0.00944 2.02685 A47 2.35206 0.00072 0.00000 0.00276 0.00264 2.35471 A48 1.89322 0.00318 0.00000 0.01209 0.01192 1.90514 A49 2.03766 -0.00388 0.00000 -0.01416 -0.01437 2.02329 A50 0.97576 -0.00003 0.00000 -0.01283 -0.01291 0.96285 A51 1.89533 -0.00369 0.00000 -0.01402 -0.01409 1.88124 D1 -0.05389 0.00043 0.00000 0.03906 0.03909 -0.01480 D2 1.72101 0.00082 0.00000 0.03432 0.03427 1.75528 D3 -1.89990 0.00010 0.00000 0.02524 0.02525 -1.87464 D4 -1.80655 -0.00018 0.00000 0.02727 0.02735 -1.77921 D5 -0.03166 0.00020 0.00000 0.02253 0.02253 -0.00913 D6 2.63062 -0.00051 0.00000 0.01345 0.01351 2.64413 D7 1.83323 0.00026 0.00000 0.02399 0.02399 1.85722 D8 -2.67506 0.00064 0.00000 0.01925 0.01918 -2.65588 D9 -0.01278 -0.00007 0.00000 0.01018 0.01016 -0.00262 D10 -1.06406 -0.00064 0.00000 -0.03058 -0.03068 -1.09474 D11 -3.10817 -0.00100 0.00000 -0.03732 -0.03741 3.13760 D12 1.04628 -0.00092 0.00000 -0.03059 -0.03085 1.01543 D13 1.16143 -0.00008 0.00000 -0.03014 -0.03010 1.13133 D14 -0.88268 -0.00044 0.00000 -0.03687 -0.03683 -0.91950 D15 -3.01141 -0.00036 0.00000 -0.03014 -0.03027 -3.04167 D16 -3.02150 0.00063 0.00000 -0.02349 -0.02348 -3.04498 D17 1.21758 0.00027 0.00000 -0.03022 -0.03020 1.18737 D18 -0.91115 0.00035 0.00000 -0.02349 -0.02365 -0.93480 D19 3.12915 -0.00035 0.00000 -0.00661 -0.00648 3.12266 D20 -0.00785 0.00020 0.00000 0.00563 0.00569 -0.00216 D21 -1.19304 0.00027 0.00000 -0.00675 -0.00695 -1.19999 D22 1.95315 0.00082 0.00000 0.00548 0.00522 1.95837 D23 0.44916 0.00010 0.00000 -0.00676 -0.00674 0.44242 D24 -2.68783 0.00066 0.00000 0.00548 0.00543 -2.68240 D25 1.14776 0.00106 0.00000 -0.02736 -0.02730 1.12046 D26 -3.08312 0.00046 0.00000 -0.02983 -0.02975 -3.11287 D27 -0.95968 -0.00002 0.00000 -0.03188 -0.03176 -0.99145 D28 -1.08094 0.00066 0.00000 -0.02723 -0.02724 -1.10818 D29 0.97137 0.00006 0.00000 -0.02970 -0.02969 0.94168 D30 3.09480 -0.00042 0.00000 -0.03175 -0.03171 3.06310 D31 3.09265 -0.00021 0.00000 -0.02708 -0.02710 3.06555 D32 -1.13823 -0.00081 0.00000 -0.02955 -0.02954 -1.16777 D33 0.98521 -0.00129 0.00000 -0.03160 -0.03156 0.95365 D34 -3.13745 0.00097 0.00000 0.01365 0.01357 -3.12388 D35 0.02929 -0.00001 0.00000 -0.02249 -0.02269 0.00661 D36 1.19912 0.00033 0.00000 0.00878 0.00901 1.20813 D37 -1.91732 -0.00065 0.00000 -0.02735 -0.02725 -1.94456 D38 -0.44371 0.00017 0.00000 0.00583 0.00586 -0.43786 D39 2.72303 -0.00080 0.00000 -0.03031 -0.03040 2.69263 D40 -1.18277 0.00108 0.00000 -0.00582 -0.00568 -1.18846 D41 -2.94783 0.00027 0.00000 -0.00912 -0.00907 -2.95690 D42 0.58585 0.00051 0.00000 -0.01764 -0.01765 0.56820 D43 0.98230 0.00088 0.00000 -0.00816 -0.00809 0.97421 D44 -0.78276 0.00007 0.00000 -0.01146 -0.01147 -0.79423 D45 2.75092 0.00032 0.00000 -0.01998 -0.02006 2.73087 D46 3.00200 0.00012 0.00000 -0.01495 -0.01479 2.98721 D47 1.23694 -0.00069 0.00000 -0.01824 -0.01818 1.21877 D48 -1.51256 -0.00044 0.00000 -0.02677 -0.02676 -1.53932 D49 -0.03444 0.00001 0.00000 0.02092 0.02091 -0.01353 D50 2.12322 -0.00028 0.00000 0.02645 0.02644 2.14966 D51 -2.12940 -0.00004 0.00000 0.02678 0.02680 -2.10260 D52 -2.21094 0.00089 0.00000 0.03446 0.03447 -2.17648 D53 -0.05329 0.00060 0.00000 0.03999 0.04000 -0.01328 D54 1.97728 0.00085 0.00000 0.04032 0.04036 2.01764 D55 2.05158 0.00028 0.00000 0.02580 0.02573 2.07731 D56 -2.07395 -0.00001 0.00000 0.03133 0.03126 -2.04268 D57 -0.04338 0.00024 0.00000 0.03167 0.03162 -0.01176 D58 -0.28234 0.00080 0.00000 0.00809 0.00780 -0.27454 D59 -2.43436 0.00068 0.00000 0.00409 0.00395 -2.43042 D60 1.79006 -0.00031 0.00000 -0.00800 -0.00815 1.78190 D61 1.18772 -0.00178 0.00000 -0.03282 -0.03279 1.15494 D62 -1.84433 0.00007 0.00000 0.02369 0.02367 -1.82066 D63 -0.55565 -0.00185 0.00000 -0.02644 -0.02632 -0.58197 D64 2.69548 0.00000 0.00000 0.03006 0.03014 2.72562 D65 2.99154 -0.00154 0.00000 -0.03480 -0.03475 2.95679 D66 -0.04052 0.00030 0.00000 0.02170 0.02171 -0.01880 D67 1.20851 -0.00045 0.00000 -0.00614 -0.00625 1.20225 D68 -0.94844 -0.00039 0.00000 -0.01204 -0.01213 -0.96058 D69 -2.96779 -0.00030 0.00000 -0.00760 -0.00770 -2.97548 D70 2.99069 -0.00027 0.00000 -0.02134 -0.02139 2.96929 D71 0.83374 -0.00020 0.00000 -0.02724 -0.02727 0.80646 D72 -1.18561 -0.00011 0.00000 -0.02279 -0.02284 -1.20844 D73 -0.56687 0.00089 0.00000 0.01673 0.01682 -0.55005 D74 -2.72382 0.00095 0.00000 0.01083 0.01094 -2.71288 D75 1.54003 0.00104 0.00000 0.01528 0.01537 1.55540 D76 1.81668 0.00044 0.00000 0.00197 0.00205 1.81873 D77 -1.10464 -0.00050 0.00000 -0.04106 -0.04101 -1.14564 D78 -2.71474 -0.00045 0.00000 -0.01627 -0.01617 -2.73091 D79 0.64713 -0.00139 0.00000 -0.05931 -0.05923 0.58791 D80 -0.00643 0.00081 0.00000 0.02580 0.02582 0.01938 D81 -2.92775 -0.00014 0.00000 -0.01723 -0.01724 -2.94499 D82 0.42573 0.00031 0.00000 -0.02095 -0.02085 0.40488 D83 -0.06918 0.00144 0.00000 0.05944 0.05960 -0.00958 D84 2.96350 -0.00046 0.00000 0.00301 0.00309 2.96659 D85 -2.99134 0.00050 0.00000 0.01659 0.01672 -2.97462 D86 0.04134 -0.00139 0.00000 -0.03985 -0.03980 0.00154 D87 0.02643 -0.00027 0.00000 -0.02015 -0.02014 0.00629 D88 -3.11151 0.00017 0.00000 -0.01045 -0.01052 -3.12203 D89 -0.68081 -0.00028 0.00000 -0.00317 -0.00313 -0.68394 D90 2.43406 0.00084 0.00000 0.03551 0.03525 2.46931 D91 -0.03435 0.00021 0.00000 0.02637 0.02642 -0.00794 D92 3.12724 -0.00062 0.00000 -0.00256 -0.00232 3.12491 Item Value Threshold Converged? Maximum Force 0.008408 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.094671 0.001800 NO RMS Displacement 0.024714 0.001200 NO Predicted change in Energy=-8.683369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407738 0.744856 -1.008385 2 6 0 0.408693 -0.660405 -1.035084 3 6 0 -2.303474 -0.739923 -0.691758 4 6 0 -1.257489 -1.335316 0.185778 5 6 0 -1.272562 1.381480 0.209127 6 6 0 -2.306872 0.785407 -0.687982 7 1 0 -2.189640 -1.122066 -1.741106 8 1 0 -3.302262 -1.111998 -0.326370 9 1 0 -2.180784 1.173785 -1.734270 10 1 0 -3.311711 1.150075 -0.332491 11 1 0 -1.117978 2.469955 0.123715 12 1 0 -1.092632 -2.420090 0.082690 13 6 0 -0.891221 0.713605 1.369879 14 1 0 -0.451377 1.263919 2.215619 15 6 0 -0.878203 -0.685042 1.354495 16 1 0 -0.429542 -1.245694 2.188266 17 1 0 0.040412 1.404272 -1.798688 18 1 0 0.035289 -1.290487 -1.845741 19 6 0 1.544863 1.164021 -0.140545 20 6 0 1.547408 -1.110472 -0.187688 21 8 0 2.007561 2.236777 0.209625 22 8 0 2.014084 -2.193329 0.122936 23 8 0 2.205134 0.017736 0.339852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405514 0.000000 3 C 3.107329 2.734968 0.000000 4 C 2.919952 2.173056 1.489512 0.000000 5 C 2.170492 2.923008 2.524821 2.716938 0.000000 6 C 2.733754 3.095989 1.525338 2.522326 1.493287 7 H 3.281562 2.731837 1.122553 2.151108 3.303360 8 H 4.204421 3.804919 1.126733 2.119732 3.259428 9 H 2.722376 3.249385 2.182696 3.291602 2.155178 10 H 3.802017 4.196770 2.172028 3.265823 2.122504 11 H 2.566209 3.670517 3.517629 3.808333 1.102710 12 H 3.668575 2.569026 2.211079 1.102062 3.807926 13 C 2.710057 3.059662 2.890943 2.394645 1.392416 14 H 3.376641 3.874250 3.987291 3.395010 2.171215 15 C 3.046548 2.714184 2.494305 1.390184 2.395392 16 H 3.857707 3.381596 3.473034 2.168752 3.395544 17 H 1.092858 2.231953 3.364026 3.623258 2.399113 18 H 2.232151 1.092519 2.665448 2.408392 3.615572 19 C 1.490604 2.328006 4.328803 3.769131 2.847358 20 C 2.326936 1.489064 3.901370 2.838570 3.784114 21 O 2.503759 3.535441 5.315849 4.839521 3.389800 22 O 3.534567 2.503626 4.627896 3.382799 4.856823 23 O 2.361584 2.361678 4.686770 3.720786 3.737815 6 7 8 9 10 6 C 0.000000 7 H 2.182033 0.000000 8 H 2.172950 1.799864 0.000000 9 H 1.123144 2.295878 2.909416 0.000000 10 H 1.126524 2.899287 2.262101 1.801261 0.000000 11 H 2.215857 4.186721 4.219486 2.502343 2.600514 12 H 3.513336 2.492895 2.600173 4.171493 4.224070 13 C 2.498803 3.838465 3.467450 3.392709 2.991211 14 H 3.478898 4.936614 4.498248 4.312840 3.832406 15 C 2.893964 3.390222 2.980547 3.833069 3.483610 16 H 3.990306 4.307342 3.820182 4.930214 4.516727 17 H 2.669532 3.370287 4.435404 2.234051 3.667571 18 H 3.336983 2.233746 3.671457 3.316028 4.410065 19 C 3.908824 4.662028 5.358117 4.052222 4.860386 20 C 4.324364 4.047069 4.851653 4.637796 5.361163 21 O 4.639667 5.718713 6.300461 4.738239 5.456140 22 O 5.310472 4.721605 5.443776 5.690658 6.304748 23 O 4.690838 4.994354 5.661410 4.987455 5.671844 11 12 13 14 15 11 H 0.000000 12 H 4.890283 0.000000 13 C 2.165435 3.393740 0.000000 14 H 2.504983 4.304941 1.100720 0.000000 15 C 3.395043 2.161911 1.398793 2.173055 0.000000 16 H 4.306084 2.500469 2.172961 2.509857 1.100364 17 H 2.484588 4.410116 3.374134 4.046753 3.892512 18 H 4.398829 2.503409 3.900643 4.822496 3.382682 19 C 2.977586 4.455566 2.901510 3.089734 3.394912 20 C 4.474450 2.959395 3.420553 3.925399 2.905668 21 O 3.135402 5.595866 3.474072 3.319162 4.263260 22 O 5.617475 3.115241 4.294873 4.733961 3.486687 23 O 4.135597 4.109062 3.336556 3.482603 3.321199 16 17 18 19 20 16 H 0.000000 17 H 4.810300 0.000000 18 H 4.060946 2.695175 0.000000 19 C 3.889520 2.251785 3.348300 0.000000 20 C 3.093829 3.345190 2.251232 2.274982 0.000000 21 O 4.688506 2.931904 4.533869 1.219636 3.402010 22 O 3.336902 4.531088 2.933673 3.400204 1.219366 23 O 3.457515 3.343929 3.346115 1.407376 1.408458 21 22 23 21 O 0.000000 22 O 4.430958 0.000000 23 O 2.231622 2.229879 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281220 -0.700577 -1.025560 2 6 0 -0.282550 0.704936 -1.024512 3 6 0 2.402216 0.778229 -0.508070 4 6 0 1.301730 1.355902 0.312827 5 6 0 1.319296 -1.360820 0.283434 6 6 0 2.407616 -0.746876 -0.534207 7 1 0 2.354696 1.181050 -1.554780 8 1 0 3.375231 1.143213 -0.072691 9 1 0 2.348809 -1.114489 -1.593856 10 1 0 3.388384 -1.118293 -0.122867 11 1 0 1.172053 -2.447424 0.166897 12 1 0 1.142155 2.442470 0.220914 13 6 0 0.864016 -0.716142 1.430576 14 1 0 0.372156 -1.283190 2.235631 15 6 0 0.849939 0.682533 1.442017 16 1 0 0.348402 1.226469 2.256509 17 1 0 0.136532 -1.344137 -1.803797 18 1 0 0.140659 1.351026 -1.797207 19 6 0 -1.470550 -1.137091 -0.240161 20 6 0 -1.473449 1.137889 -0.242449 21 8 0 -1.952972 -2.216670 0.058654 22 8 0 -1.960508 2.214282 0.059221 23 8 0 -2.161689 -0.000686 0.219859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591631 0.8533441 0.6488054 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3159271967 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514776987098E-01 A.U. after 15 cycles Convg = 0.2765D-08 -V/T = 0.9989 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 0.001877994 0.000008637 -0.001121582 2 6 0.001548454 0.000683224 -0.000777312 3 6 -0.000179168 0.001644159 -0.000671077 4 6 -0.001455874 -0.001013446 0.000934220 5 6 -0.002453677 -0.001262057 0.001142902 6 6 0.001427200 -0.000343724 0.000979924 7 1 0.000075755 0.000403527 0.000013539 8 1 0.000303241 0.000345323 0.000012390 9 1 0.000117832 -0.000452942 0.000614501 10 1 0.000391414 -0.000205827 -0.000062022 11 1 -0.000304608 -0.000460900 -0.000153126 12 1 0.000123777 -0.000216042 -0.000379930 13 6 0.000416331 0.001469870 -0.001989704 14 1 -0.000054383 -0.000140596 0.000030836 15 6 -0.000226071 -0.000202925 0.000452086 16 1 0.000270562 0.000112271 0.000274152 17 1 -0.000363053 0.000314873 0.000367697 18 1 -0.000485102 -0.000400132 0.000350147 19 6 -0.001049360 0.000237412 -0.000956450 20 6 -0.000665562 0.000166894 0.000131382 21 8 0.000458644 0.002266384 0.000568219 22 8 0.000597738 -0.003025002 0.000309207 23 8 -0.000372083 0.000071020 -0.000070000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025002 RMS 0.000891547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002884125 RMS 0.000528849 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 17 19 20 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 --- -0.05278 0.00033 0.00323 0.00802 0.01298 Eigenvalues --- 0.01571 0.01674 0.01879 0.02272 0.02479 Eigenvalues --- 0.02725 0.03381 0.03420 0.03511 0.03834 Eigenvalues --- 0.04143 0.04382 0.04714 0.05013 0.05137 Eigenvalues --- 0.05318 0.06488 0.07237 0.07291 0.07367 Eigenvalues --- 0.07678 0.08420 0.08658 0.09701 0.10293 Eigenvalues --- 0.10551 0.12617 0.13538 0.14589 0.15584 Eigenvalues --- 0.15871 0.16260 0.19884 0.22814 0.25246 Eigenvalues --- 0.26083 0.27986 0.29446 0.30485 0.31466 Eigenvalues --- 0.31496 0.31646 0.31667 0.31749 0.31769 Eigenvalues --- 0.31881 0.34349 0.34370 0.36241 0.40389 Eigenvalues --- 0.44572 0.45185 0.48000 0.53545 0.60966 Eigenvalues --- 0.68515 0.92067 1.010941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D78 D6 1 0.55138 0.51667 0.17062 -0.15246 0.14097 D8 R19 D24 D39 D63 1 -0.13732 0.13492 -0.13446 0.13087 0.12577 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09358 -0.11701 0.00187 -0.05278 2 R2 -0.42060 0.51667 0.00005 0.00033 3 R3 0.01583 -0.01106 0.00009 0.00323 4 R4 0.01221 0.01555 -0.00048 0.00802 5 R5 -0.38875 0.55138 -0.00036 0.01298 6 R6 0.01603 -0.01349 -0.00037 0.01571 7 R7 0.01745 0.00146 -0.00002 0.01674 8 R8 0.02795 -0.00338 0.00043 0.01879 9 R9 -0.00203 -0.00638 -0.00035 0.02272 10 R10 -0.00194 -0.00007 -0.00006 0.02479 11 R11 0.00803 -0.00127 0.00002 0.02725 12 R12 0.00895 -0.00466 0.00013 0.03381 13 R13 0.06813 -0.09886 0.00020 0.03420 14 R14 0.02377 -0.01890 0.00020 0.03511 15 R15 0.00860 -0.00157 0.00016 0.03834 16 R16 0.05479 -0.07395 0.00011 0.04143 17 R17 -0.00225 -0.00184 -0.00009 0.04382 18 R18 -0.00405 -0.00188 0.00000 0.04714 19 R19 0.05565 0.13492 -0.00013 0.05013 20 R20 -0.00395 0.00538 0.00016 0.05137 21 R21 -0.03630 0.08653 -0.00004 0.05318 22 R22 -0.00376 0.00279 0.00016 0.06488 23 R23 0.00024 -0.00418 -0.00004 0.07237 24 R24 -0.00981 -0.00893 0.00001 0.07291 25 R25 0.00725 0.00032 -0.00030 0.07367 26 R26 -0.00965 0.00248 -0.00007 0.07678 27 A1 0.04183 -0.01786 -0.00009 0.08420 28 A2 -0.07466 0.03857 -0.00008 0.08658 29 A3 -0.02107 0.02468 0.00034 0.09701 30 A4 0.07331 -0.04184 -0.00039 0.10293 31 A5 0.06510 -0.07383 0.00011 0.10551 32 A6 0.00658 0.00135 -0.00026 0.12617 33 A7 -0.01753 -0.01458 -0.00032 0.13538 34 A8 -0.07608 0.04330 0.00014 0.14589 35 A9 -0.01616 0.01368 -0.00011 0.15584 36 A10 0.10912 -0.05618 -0.00026 0.15871 37 A11 0.08021 -0.07106 -0.00030 0.16260 38 A12 0.00745 0.01231 -0.00012 0.19884 39 A13 -0.02447 0.02186 0.00045 0.22814 40 A14 -0.02712 0.01740 0.00051 0.25246 41 A15 0.00588 -0.01941 -0.00076 0.26083 42 A16 0.00572 0.00491 -0.00030 0.27986 43 A17 -0.00377 -0.02237 -0.00341 0.29446 44 A18 0.04908 -0.00530 0.00055 0.30485 45 A19 0.06442 -0.06536 0.00003 0.31466 46 A20 0.05156 -0.03223 0.00034 0.31496 47 A21 0.06008 -0.03695 0.00014 0.31646 48 A22 -0.00584 0.00720 0.00005 0.31667 49 A23 -0.04195 0.02732 0.00031 0.31749 50 A24 -0.02018 0.01723 -0.00004 0.31769 51 A25 0.05302 -0.05715 -0.00150 0.31881 52 A26 0.06748 -0.04698 0.00007 0.34349 53 A27 0.05229 -0.02533 0.00025 0.34370 54 A28 -0.00807 0.00938 -0.00005 0.36241 55 A29 -0.04030 0.02656 0.00007 0.40389 56 A30 -0.01735 0.01307 -0.00128 0.44572 57 A31 -0.00438 0.01436 -0.00225 0.45185 58 A32 -0.00273 0.00666 -0.00084 0.48000 59 A33 0.00313 -0.01323 -0.00135 0.53545 60 A34 -0.00845 0.00929 0.00012 0.60966 61 A35 0.00503 -0.01410 -0.00039 0.68515 62 A36 0.00866 -0.00510 0.00218 0.92067 63 A37 0.02683 -0.03883 0.00350 1.01094 64 A38 -0.00241 0.00974 0.000001000.00000 65 A39 -0.02263 0.01445 0.000001000.00000 66 A40 0.03274 -0.03017 0.000001000.00000 67 A41 -0.01095 0.01728 0.000001000.00000 68 A42 -0.00862 0.00942 0.000001000.00000 69 A43 0.02654 -0.03283 0.000001000.00000 70 A44 -0.01109 0.00277 0.000001000.00000 71 A45 0.01571 -0.02296 0.000001000.00000 72 A46 -0.00458 0.02039 0.000001000.00000 73 A47 0.00180 0.00317 0.000001000.00000 74 A48 0.01033 -0.01299 0.000001000.00000 75 A49 -0.01219 0.00988 0.000001000.00000 76 A50 -0.04227 0.03389 0.000001000.00000 77 A51 0.01127 -0.00227 0.000001000.00000 78 D1 -0.00159 0.00896 0.000001000.00000 79 D2 0.09314 -0.05700 0.000001000.00000 80 D3 -0.07794 0.08925 0.000001000.00000 81 D4 -0.09740 0.06068 0.000001000.00000 82 D5 -0.00267 -0.00528 0.000001000.00000 83 D6 -0.17375 0.14097 0.000001000.00000 84 D7 0.08044 -0.07136 0.000001000.00000 85 D8 0.17517 -0.13732 0.000001000.00000 86 D9 0.00409 0.00893 0.000001000.00000 87 D10 0.01660 -0.02015 0.000001000.00000 88 D11 0.00313 -0.01058 0.000001000.00000 89 D12 -0.00610 -0.00776 0.000001000.00000 90 D13 -0.02689 0.00159 0.000001000.00000 91 D14 -0.04036 0.01116 0.000001000.00000 92 D15 -0.04959 0.01398 0.000001000.00000 93 D16 -0.00107 -0.01062 0.000001000.00000 94 D17 -0.01453 -0.00105 0.000001000.00000 95 D18 -0.02377 0.00177 0.000001000.00000 96 D19 0.00531 0.01695 0.000001000.00000 97 D20 0.00164 0.00079 0.000001000.00000 98 D21 0.07065 -0.02452 0.000001000.00000 99 D22 0.06698 -0.04068 0.000001000.00000 100 D23 0.19819 -0.11831 0.000001000.00000 101 D24 0.19452 -0.13446 0.000001000.00000 102 D25 -0.00522 -0.00254 0.000001000.00000 103 D26 0.01035 -0.01369 0.000001000.00000 104 D27 0.01532 -0.01187 0.000001000.00000 105 D28 0.03863 -0.02454 0.000001000.00000 106 D29 0.05420 -0.03568 0.000001000.00000 107 D30 0.05917 -0.03387 0.000001000.00000 108 D31 0.00421 -0.02098 0.000001000.00000 109 D32 0.01978 -0.03212 0.000001000.00000 110 D33 0.02474 -0.03030 0.000001000.00000 111 D34 -0.00188 -0.02371 0.000001000.00000 112 D35 -0.00853 -0.01596 0.000001000.00000 113 D36 -0.00972 0.01627 0.000001000.00000 114 D37 -0.01638 0.02403 0.000001000.00000 115 D38 -0.18909 0.12312 0.000001000.00000 116 D39 -0.19574 0.13087 0.000001000.00000 117 D40 0.03042 -0.03930 0.000001000.00000 118 D41 -0.06039 0.02989 0.000001000.00000 119 D42 0.13148 -0.11668 0.000001000.00000 120 D43 -0.00094 -0.00337 0.000001000.00000 121 D44 -0.09175 0.06581 0.000001000.00000 122 D45 0.10012 -0.08076 0.000001000.00000 123 D46 0.04636 -0.01135 0.000001000.00000 124 D47 -0.04444 0.05784 0.000001000.00000 125 D48 0.14742 -0.08873 0.000001000.00000 126 D49 -0.00034 0.00452 0.000001000.00000 127 D50 -0.01677 0.03239 0.000001000.00000 128 D51 -0.00606 0.02235 0.000001000.00000 129 D52 0.04885 -0.03817 0.000001000.00000 130 D53 0.03242 -0.01030 0.000001000.00000 131 D54 0.04313 -0.02034 0.000001000.00000 132 D55 -0.01140 -0.02162 0.000001000.00000 133 D56 -0.02783 0.00625 0.000001000.00000 134 D57 -0.01712 -0.00379 0.000001000.00000 135 D58 0.04436 -0.01590 0.000001000.00000 136 D59 0.07282 -0.01690 0.000001000.00000 137 D60 0.04081 -0.00806 0.000001000.00000 138 D61 -0.03843 0.03255 0.000001000.00000 139 D62 -0.08838 0.07740 0.000001000.00000 140 D63 -0.14136 0.12577 0.000001000.00000 141 D64 -0.19131 0.17062 0.000001000.00000 142 D65 0.05445 -0.02395 0.000001000.00000 143 D66 0.00450 0.02090 0.000001000.00000 144 D67 -0.04806 0.04919 0.000001000.00000 145 D68 -0.03474 0.02274 0.000001000.00000 146 D69 -0.04339 0.03177 0.000001000.00000 147 D70 0.05450 -0.03210 0.000001000.00000 148 D71 0.06782 -0.05855 0.000001000.00000 149 D72 0.05917 -0.04952 0.000001000.00000 150 D73 -0.13342 0.10811 0.000001000.00000 151 D74 -0.12010 0.08166 0.000001000.00000 152 D75 -0.12875 0.09069 0.000001000.00000 153 D76 0.10260 -0.07577 0.000001000.00000 154 D77 0.05028 -0.03464 0.000001000.00000 155 D78 0.18777 -0.15246 0.000001000.00000 156 D79 0.13546 -0.11134 0.000001000.00000 157 D80 -0.00513 -0.00787 0.000001000.00000 158 D81 -0.05745 0.03325 0.000001000.00000 159 D82 0.08631 -0.05339 0.000001000.00000 160 D83 0.00223 -0.00580 0.000001000.00000 161 D84 0.04856 -0.04636 0.000001000.00000 162 D85 -0.04621 0.03099 0.000001000.00000 163 D86 0.00012 -0.00957 0.000001000.00000 164 D87 -0.00690 -0.01083 0.000001000.00000 165 D88 -0.00969 -0.02351 0.000001000.00000 166 D89 0.04864 -0.06756 0.000001000.00000 167 D90 0.05552 -0.07559 0.000001000.00000 168 D91 0.00942 0.01645 0.000001000.00000 169 D92 0.00425 0.02255 0.000001000.00000 RFO step: Lambda0=6.606476512D-05 Lambda=-1.72266399D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01331916 RMS(Int)= 0.00009388 Iteration 2 RMS(Cart)= 0.00010653 RMS(Int)= 0.00002951 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65604 0.00077 0.00000 0.00740 0.00738 2.66342 R2 4.10164 0.00101 0.00000 -0.01925 -0.01925 4.08238 R3 2.06520 0.00005 0.00000 0.00071 0.00071 2.06592 R4 2.81683 -0.00052 0.00000 -0.00293 -0.00293 2.81390 R5 4.10648 0.00073 0.00000 -0.02312 -0.02313 4.08335 R6 2.06456 0.00014 0.00000 0.00142 0.00142 2.06598 R7 2.81392 0.00005 0.00000 0.00017 0.00017 2.81410 R8 2.81477 0.00011 0.00000 0.00296 0.00297 2.81774 R9 2.88247 -0.00172 0.00000 -0.00853 -0.00852 2.87395 R10 2.12132 -0.00014 0.00000 -0.00029 -0.00029 2.12103 R11 2.12922 -0.00051 0.00000 -0.00216 -0.00216 2.12705 R12 2.08260 0.00027 0.00000 0.00167 0.00167 2.08427 R13 2.62707 0.00046 0.00000 0.00684 0.00682 2.63388 R14 2.82190 -0.00227 0.00000 -0.00994 -0.00994 2.81196 R15 2.08382 -0.00049 0.00000 -0.00178 -0.00178 2.08204 R16 2.63129 -0.00156 0.00000 -0.00223 -0.00221 2.62908 R17 2.12244 -0.00072 0.00000 -0.00297 -0.00297 2.11947 R18 2.12882 -0.00044 0.00000 -0.00158 -0.00158 2.12724 R19 10.28725 0.00017 0.00000 0.00870 0.00870 10.29594 R20 2.08006 -0.00007 0.00000 -0.00054 -0.00054 2.07952 R21 2.64333 0.00051 0.00000 -0.00259 -0.00259 2.64074 R22 2.07939 0.00026 0.00000 0.00095 0.00095 2.08034 R23 2.30478 0.00233 0.00000 0.00310 0.00310 2.30788 R24 2.65956 0.00150 0.00000 0.00443 0.00442 2.66398 R25 2.30427 0.00288 0.00000 0.00342 0.00342 2.30769 R26 2.66160 0.00136 0.00000 0.00357 0.00357 2.66517 A1 1.88014 -0.00041 0.00000 -0.00291 -0.00299 1.87716 A2 2.20157 -0.00006 0.00000 -0.00335 -0.00337 2.19820 A3 1.86680 0.00055 0.00000 0.00059 0.00060 1.86740 A4 1.53925 0.00013 0.00000 0.01027 0.01032 1.54957 A5 1.75332 -0.00025 0.00000 -0.00390 -0.00387 1.74945 A6 2.10338 -0.00028 0.00000 0.00048 0.00048 2.10385 A7 1.87479 -0.00008 0.00000 0.00324 0.00313 1.87792 A8 2.20245 -0.00016 0.00000 -0.00369 -0.00372 2.19874 A9 1.86701 0.00063 0.00000 0.00182 0.00178 1.86879 A10 1.54649 -0.00009 0.00000 0.00323 0.00328 1.54977 A11 1.74442 -0.00038 0.00000 0.00872 0.00877 1.75319 A12 2.10518 -0.00024 0.00000 -0.00567 -0.00573 2.09946 A13 1.98212 0.00001 0.00000 -0.00016 -0.00021 1.98192 A14 1.92137 0.00015 0.00000 0.00023 0.00025 1.92162 A15 1.87490 0.00002 0.00000 0.00131 0.00130 1.87620 A16 1.92086 -0.00009 0.00000 -0.00336 -0.00337 1.91750 A17 1.90440 -0.00024 0.00000 -0.00193 -0.00188 1.90252 A18 1.85523 0.00015 0.00000 0.00433 0.00431 1.85955 A19 1.65419 -0.00021 0.00000 0.00070 0.00069 1.65488 A20 1.70970 -0.00016 0.00000 0.00354 0.00357 1.71327 A21 1.68892 0.00006 0.00000 -0.00540 -0.00542 1.68350 A22 2.03017 0.00024 0.00000 -0.00041 -0.00040 2.02977 A23 2.09428 -0.00042 0.00000 0.00016 0.00013 2.09442 A24 2.09238 0.00029 0.00000 0.00076 0.00078 2.09316 A25 1.65303 -0.00001 0.00000 0.00218 0.00212 1.65515 A26 1.70878 -0.00017 0.00000 -0.00225 -0.00221 1.70657 A27 1.68596 0.00012 0.00000 -0.00422 -0.00421 1.68175 A28 2.03150 -0.00017 0.00000 -0.00274 -0.00272 2.02879 A29 2.09329 0.00019 0.00000 0.00372 0.00372 2.09701 A30 2.09398 0.00000 0.00000 0.00070 0.00067 2.09465 A31 1.98134 0.00076 0.00000 0.00273 0.00264 1.98399 A32 1.92116 -0.00028 0.00000 -0.00412 -0.00411 1.91705 A33 1.90337 -0.00030 0.00000 0.00033 0.00037 1.90374 A34 1.92182 -0.00022 0.00000 -0.00173 -0.00171 1.92011 A35 1.87447 -0.00021 0.00000 0.00056 0.00059 1.87506 A36 1.85685 0.00022 0.00000 0.00239 0.00238 1.85923 A37 0.68671 0.00020 0.00000 -0.00010 -0.00017 0.68654 A38 2.10615 0.00000 0.00000 0.00142 0.00135 2.10751 A39 2.06347 0.00030 0.00000 0.00120 0.00112 2.06459 A40 2.09976 -0.00023 0.00000 0.00071 0.00065 2.10041 A41 2.06510 -0.00056 0.00000 -0.00309 -0.00316 2.06194 A42 2.10589 0.00053 0.00000 0.00210 0.00213 2.10802 A43 2.10009 0.00003 0.00000 0.00008 0.00011 2.10020 A44 2.35168 -0.00005 0.00000 -0.00022 -0.00020 2.35148 A45 1.90455 -0.00095 0.00000 -0.00230 -0.00234 1.90221 A46 2.02685 0.00100 0.00000 0.00253 0.00255 2.02940 A47 2.35471 -0.00038 0.00000 -0.00151 -0.00154 2.35317 A48 1.90514 -0.00120 0.00000 -0.00418 -0.00421 1.90093 A49 2.02329 0.00158 0.00000 0.00558 0.00560 2.02889 A50 0.96285 0.00016 0.00000 -0.00341 -0.00344 0.95941 A51 1.88124 0.00097 0.00000 0.00421 0.00415 1.88540 D1 -0.01480 0.00006 0.00000 0.02095 0.02099 0.00620 D2 1.75528 -0.00020 0.00000 0.02612 0.02611 1.78139 D3 -1.87464 0.00026 0.00000 0.00904 0.00904 -1.86560 D4 -1.77921 0.00024 0.00000 0.01128 0.01133 -1.76788 D5 -0.00913 -0.00001 0.00000 0.01645 0.01645 0.00732 D6 2.64413 0.00044 0.00000 -0.00064 -0.00062 2.64351 D7 1.85722 -0.00015 0.00000 0.01559 0.01563 1.87286 D8 -2.65588 -0.00041 0.00000 0.02076 0.02075 -2.63513 D9 -0.00262 0.00005 0.00000 0.00367 0.00369 0.00106 D10 -1.09474 0.00006 0.00000 -0.01653 -0.01649 -1.11124 D11 3.13760 0.00027 0.00000 -0.01379 -0.01377 3.12383 D12 1.01543 0.00028 0.00000 -0.01302 -0.01301 1.00243 D13 1.13133 -0.00004 0.00000 -0.01682 -0.01680 1.11454 D14 -0.91950 0.00017 0.00000 -0.01409 -0.01408 -0.93358 D15 -3.04167 0.00018 0.00000 -0.01332 -0.01331 -3.05499 D16 -3.04498 -0.00031 0.00000 -0.01460 -0.01458 -3.05956 D17 1.18737 -0.00010 0.00000 -0.01187 -0.01186 1.17551 D18 -0.93480 -0.00009 0.00000 -0.01110 -0.01110 -0.94590 D19 3.12266 0.00028 0.00000 0.00806 0.00806 3.13072 D20 -0.00216 0.00002 0.00000 0.00694 0.00694 0.00478 D21 -1.19999 -0.00009 0.00000 0.00349 0.00343 -1.19657 D22 1.95837 -0.00035 0.00000 0.00237 0.00231 1.96068 D23 0.44242 -0.00014 0.00000 0.01339 0.01340 0.45583 D24 -2.68240 -0.00041 0.00000 0.01227 0.01228 -2.67012 D25 1.12046 -0.00055 0.00000 -0.02013 -0.02014 1.10031 D26 -3.11287 -0.00037 0.00000 -0.01982 -0.01982 -3.13268 D27 -0.99145 -0.00009 0.00000 -0.01952 -0.01950 -1.01095 D28 -1.10818 -0.00033 0.00000 -0.01808 -0.01809 -1.12627 D29 0.94168 -0.00015 0.00000 -0.01777 -0.01776 0.92392 D30 3.06310 0.00012 0.00000 -0.01747 -0.01744 3.04565 D31 3.06555 -0.00004 0.00000 -0.01359 -0.01360 3.05196 D32 -1.16777 0.00014 0.00000 -0.01328 -0.01327 -1.18104 D33 0.95365 0.00042 0.00000 -0.01298 -0.01295 0.94070 D34 -3.12388 -0.00013 0.00000 -0.00128 -0.00131 -3.12519 D35 0.00661 -0.00010 0.00000 -0.01318 -0.01318 -0.00657 D36 1.20813 -0.00009 0.00000 -0.00885 -0.00883 1.19930 D37 -1.94456 -0.00006 0.00000 -0.02075 -0.02070 -1.96526 D38 -0.43786 0.00030 0.00000 -0.01671 -0.01670 -0.45456 D39 2.69263 0.00033 0.00000 -0.02861 -0.02857 2.66406 D40 -1.18846 -0.00023 0.00000 -0.00814 -0.00808 -1.19654 D41 -2.95690 0.00001 0.00000 -0.01243 -0.01240 -2.96930 D42 0.56820 -0.00037 0.00000 -0.01400 -0.01398 0.55422 D43 0.97421 -0.00022 0.00000 -0.01249 -0.01247 0.96175 D44 -0.79423 0.00002 0.00000 -0.01679 -0.01679 -0.81102 D45 2.73087 -0.00036 0.00000 -0.01836 -0.01837 2.71250 D46 2.98721 0.00005 0.00000 -0.00652 -0.00650 2.98071 D47 1.21877 0.00029 0.00000 -0.01081 -0.01082 1.20795 D48 -1.53932 -0.00009 0.00000 -0.01238 -0.01240 -1.55172 D49 -0.01353 0.00007 0.00000 0.01842 0.01844 0.00491 D50 2.14966 0.00013 0.00000 0.01498 0.01497 2.16463 D51 -2.10260 0.00006 0.00000 0.01572 0.01572 -2.08688 D52 -2.17648 -0.00007 0.00000 0.02083 0.02085 -2.15562 D53 -0.01328 -0.00001 0.00000 0.01738 0.01738 0.00410 D54 2.01764 -0.00008 0.00000 0.01812 0.01813 2.03577 D55 2.07731 -0.00006 0.00000 0.01863 0.01864 2.09595 D56 -2.04268 -0.00001 0.00000 0.01518 0.01517 -2.02751 D57 -0.01176 -0.00008 0.00000 0.01592 0.01592 0.00416 D58 -0.27454 -0.00021 0.00000 0.00637 0.00637 -0.26817 D59 -2.43042 -0.00008 0.00000 0.00692 0.00695 -2.42347 D60 1.78190 0.00006 0.00000 0.00950 0.00951 1.79142 D61 1.15494 0.00009 0.00000 -0.00827 -0.00829 1.14665 D62 -1.82066 0.00009 0.00000 -0.00208 -0.00210 -1.82276 D63 -0.58197 0.00039 0.00000 -0.00586 -0.00585 -0.58782 D64 2.72562 0.00039 0.00000 0.00033 0.00034 2.72596 D65 2.95679 0.00001 0.00000 -0.00722 -0.00722 2.94957 D66 -0.01880 0.00001 0.00000 -0.00104 -0.00103 -0.01983 D67 1.20225 0.00023 0.00000 -0.01012 -0.01016 1.19210 D68 -0.96058 0.00021 0.00000 -0.00537 -0.00538 -0.96596 D69 -2.97548 0.00019 0.00000 -0.00761 -0.00763 -2.98312 D70 2.96929 0.00000 0.00000 -0.01202 -0.01205 2.95725 D71 0.80646 -0.00001 0.00000 -0.00727 -0.00727 0.79919 D72 -1.20844 -0.00004 0.00000 -0.00952 -0.00953 -1.21797 D73 -0.55005 0.00006 0.00000 -0.00719 -0.00721 -0.55726 D74 -2.71288 0.00004 0.00000 -0.00245 -0.00244 -2.71532 D75 1.55540 0.00001 0.00000 -0.00469 -0.00469 1.55070 D76 1.81873 -0.00011 0.00000 0.00606 0.00610 1.82483 D77 -1.14564 -0.00047 0.00000 -0.01518 -0.01514 -1.16078 D78 -2.73091 -0.00001 0.00000 0.00686 0.00683 -2.72408 D79 0.58791 -0.00036 0.00000 -0.01437 -0.01441 0.57350 D80 0.01938 0.00001 0.00000 0.01115 0.01115 0.03053 D81 -2.94499 -0.00034 0.00000 -0.01008 -0.01009 -2.95508 D82 0.40488 -0.00002 0.00000 -0.01216 -0.01216 0.39271 D83 -0.00958 0.00024 0.00000 0.02130 0.02129 0.01171 D84 2.96659 0.00029 0.00000 0.01534 0.01533 2.98192 D85 -2.97462 -0.00014 0.00000 0.00007 0.00007 -2.97455 D86 0.00154 -0.00009 0.00000 -0.00589 -0.00589 -0.00435 D87 0.00629 -0.00007 0.00000 -0.01515 -0.01520 -0.00891 D88 -3.12203 -0.00028 0.00000 -0.01602 -0.01607 -3.13810 D89 -0.68394 -0.00005 0.00000 0.00893 0.00891 -0.67503 D90 2.46931 -0.00007 0.00000 0.02149 0.02148 2.49079 D91 -0.00794 0.00011 0.00000 0.01747 0.01750 0.00956 D92 3.12491 0.00012 0.00000 0.00806 0.00808 3.13299 Item Value Threshold Converged? Maximum Force 0.002884 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.056434 0.001800 NO RMS Displacement 0.013313 0.001200 NO Predicted change in Energy=-5.476960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398829 0.740930 -1.009921 2 6 0 0.405048 -0.668435 -1.020930 3 6 0 -2.301789 -0.731959 -0.700530 4 6 0 -1.262043 -1.338441 0.179494 5 6 0 -1.266524 1.375601 0.211023 6 6 0 -2.305010 0.788709 -0.678540 7 1 0 -2.176604 -1.097886 -1.754195 8 1 0 -3.303345 -1.105786 -0.348271 9 1 0 -2.185804 1.184717 -1.721084 10 1 0 -3.306291 1.149221 -0.311615 11 1 0 -1.108945 2.462625 0.124770 12 1 0 -1.104989 -2.424951 0.073082 13 6 0 -0.875382 0.705147 1.365612 14 1 0 -0.433577 1.252584 2.211826 15 6 0 -0.879450 -0.692216 1.353661 16 1 0 -0.436999 -1.256627 2.188877 17 1 0 0.028495 1.387353 -1.810018 18 1 0 0.046411 -1.305968 -1.833438 19 6 0 1.536177 1.174470 -0.152158 20 6 0 1.544931 -1.107297 -0.169078 21 8 0 1.991798 2.254759 0.189757 22 8 0 2.012834 -2.188375 0.152799 23 8 0 2.207664 0.032891 0.330754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409422 0.000000 3 C 3.091676 2.726473 0.000000 4 C 2.914959 2.160814 1.491085 0.000000 5 C 2.160304 2.913751 2.518831 2.714229 0.000000 6 C 2.724489 3.095951 1.520830 2.519676 1.488025 7 H 3.250853 2.717910 1.122400 2.152543 3.287623 8 H 4.189778 3.794196 1.125588 2.121221 3.258640 9 H 2.717173 3.261426 2.174541 3.291178 2.148150 10 H 3.792394 4.192975 2.167745 3.257085 2.117794 11 H 2.554436 3.661740 3.508471 3.804542 1.101768 12 H 3.668401 2.561723 2.212923 1.102948 3.806484 13 C 2.695933 3.036744 2.892897 2.394293 1.391249 14 H 3.366652 3.852833 3.988790 3.395606 2.170748 15 C 3.045394 2.699849 2.498865 1.393791 2.394016 16 H 3.862791 3.370145 3.478705 2.173709 3.395385 17 H 1.093236 2.233991 3.339561 3.612976 2.400379 18 H 2.234316 1.093269 2.669646 2.401041 3.618623 19 C 1.489051 2.330346 4.320319 3.775546 2.833282 20 C 2.331632 1.489156 3.901355 2.837962 3.770084 21 O 2.503689 3.539577 5.305468 4.847543 3.374913 22 O 3.540870 2.504563 4.633065 3.383478 4.843501 23 O 2.360215 2.359732 4.688679 3.733939 3.726552 6 7 8 9 10 6 C 0.000000 7 H 2.175491 0.000000 8 H 2.166763 1.801729 0.000000 9 H 1.121575 2.282861 2.894809 0.000000 10 H 1.125686 2.899434 2.255307 1.800932 0.000000 11 H 2.208591 4.165050 4.215771 2.489950 2.596882 12 H 3.511779 2.499680 2.598173 4.173355 4.215261 13 C 2.495872 3.831097 3.480213 3.387459 2.986572 14 H 3.474429 4.928709 4.511272 4.306122 3.825039 15 C 2.890536 3.392041 2.990464 3.831904 3.471828 16 H 3.986846 4.312683 3.830902 4.930139 4.502599 17 H 2.661552 3.322949 4.410624 2.225329 3.663703 18 H 3.354197 2.234139 3.669694 3.346478 4.425440 19 C 3.896229 4.638412 5.353410 4.039155 4.845159 20 C 4.321623 4.045060 4.851586 4.645474 5.352247 21 O 4.622316 5.691640 6.294544 4.716849 5.435379 22 O 5.310172 4.730453 5.448379 5.702433 6.296692 23 O 4.685527 4.984725 5.668235 4.983904 5.662379 11 12 13 14 15 11 H 0.000000 12 H 4.887851 0.000000 13 C 2.164017 3.394241 0.000000 14 H 2.505220 4.306888 1.100435 0.000000 15 C 3.393503 2.166361 1.397420 2.171979 0.000000 16 H 4.306377 2.507545 2.172212 2.509318 1.100868 17 H 2.488651 4.400513 3.371501 4.050543 3.893306 18 H 4.401332 2.492522 3.889500 4.810482 3.375131 19 C 2.955115 4.470159 2.887820 3.078060 3.404006 20 C 4.457998 2.969332 3.390890 3.892586 2.892862 21 O 3.108382 5.612789 3.464773 3.312939 4.275910 22 O 5.601616 3.127802 4.264409 4.697309 3.470716 23 O 4.116544 4.132924 3.320848 3.464424 3.332026 16 17 18 19 20 16 H 0.000000 17 H 4.816479 0.000000 18 H 4.051560 2.693483 0.000000 19 C 3.909488 2.250982 3.346442 0.000000 20 C 3.083877 3.348960 2.248361 2.281846 0.000000 21 O 4.714379 2.933607 4.533942 1.221279 3.410553 22 O 3.318953 4.536087 2.930973 3.410121 1.221176 23 O 3.479903 3.341594 3.338756 1.409717 1.410347 21 22 23 21 O 0.000000 22 O 4.443338 0.000000 23 O 2.236778 2.236885 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274644 -0.704977 -1.019584 2 6 0 -0.275972 0.704444 -1.019396 3 6 0 2.404246 0.755979 -0.521970 4 6 0 1.310892 1.359012 0.293053 5 6 0 1.305295 -1.355195 0.302507 6 6 0 2.401536 -0.764818 -0.512311 7 1 0 2.349416 1.130763 -1.578527 8 1 0 3.381681 1.123486 -0.101841 9 1 0 2.349695 -1.152050 -1.563641 10 1 0 3.375570 -1.131740 -0.083599 11 1 0 1.150497 -2.440939 0.197195 12 1 0 1.164350 2.446879 0.185518 13 6 0 0.841356 -0.692648 1.434483 14 1 0 0.343468 -1.245300 2.245433 15 6 0 0.850320 0.704743 1.434305 16 1 0 0.355786 1.263987 2.243374 17 1 0 0.145386 -1.346259 -1.799004 18 1 0 0.136986 1.347209 -1.801417 19 6 0 -1.466999 -1.141408 -0.241708 20 6 0 -1.467896 1.140437 -0.240416 21 8 0 -1.947219 -2.222808 0.060759 22 8 0 -1.952685 2.220527 0.059010 23 8 0 -2.165302 -0.001402 0.205573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584822 0.8570808 0.6496792 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5457768182 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514399751222E-01 A.U. after 14 cycles Convg = 0.5898D-08 -V/T = 0.9989 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 0.000106653 -0.000681093 -0.000075479 2 6 -0.000299894 -0.000172835 -0.000192022 3 6 0.000454062 -0.001408138 0.000479749 4 6 0.000658198 0.000052612 0.000006994 5 6 0.002037676 0.001241765 -0.001108664 6 6 -0.001203477 0.000500377 -0.000529675 7 1 -0.000025998 -0.000313040 0.000029471 8 1 -0.000237858 -0.000388952 0.000035895 9 1 -0.000180674 0.000451663 -0.000695784 10 1 -0.000440953 0.000215110 0.000005486 11 1 -0.000149783 0.000665407 0.000227474 12 1 -0.000199559 0.000419086 0.000021006 13 6 -0.001033840 -0.001270898 0.002527024 14 1 0.000337215 0.000028268 0.000041185 15 6 0.000179022 0.000065510 -0.000529359 16 1 -0.000116828 0.000054824 -0.000226326 17 1 0.000114522 0.000053532 0.000220318 18 1 -0.000243260 0.000000428 0.000217658 19 6 0.001131999 0.000274254 -0.000097149 20 6 0.001639562 0.000445349 -0.000506676 21 8 -0.000526842 -0.001635523 -0.000291386 22 8 -0.000793591 0.001641522 -0.000099230 23 8 -0.001206352 -0.000239228 0.000539488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527024 RMS 0.000730540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001946588 RMS 0.000405365 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 16 17 19 20 26 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 --- -0.05481 -0.00093 0.00371 0.00984 0.01154 Eigenvalues --- 0.01602 0.01670 0.02076 0.02419 0.02563 Eigenvalues --- 0.02722 0.03347 0.03511 0.03528 0.03896 Eigenvalues --- 0.04149 0.04364 0.04708 0.04992 0.05140 Eigenvalues --- 0.05318 0.06484 0.07232 0.07287 0.07378 Eigenvalues --- 0.07654 0.08441 0.08651 0.09678 0.10278 Eigenvalues --- 0.10596 0.12626 0.13547 0.14606 0.15617 Eigenvalues --- 0.15868 0.16270 0.19897 0.22818 0.25260 Eigenvalues --- 0.26087 0.27990 0.29925 0.30523 0.31467 Eigenvalues --- 0.31507 0.31648 0.31667 0.31753 0.31777 Eigenvalues --- 0.32029 0.34350 0.34374 0.36227 0.40405 Eigenvalues --- 0.44683 0.45918 0.48007 0.53721 0.61303 Eigenvalues --- 0.68544 0.92165 1.015291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D8 D78 1 0.54926 0.50541 0.17207 -0.14990 -0.14782 D39 D6 D24 D38 D23 1 0.14631 0.14042 -0.14039 0.13337 -0.12405 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09260 -0.11678 -0.00029 -0.05481 2 R2 -0.41889 0.50541 0.00006 -0.00093 3 R3 0.01584 -0.00975 -0.00010 0.00371 4 R4 0.01302 0.01335 0.00036 0.00984 5 R5 -0.38659 0.54926 -0.00011 0.01154 6 R6 0.01584 -0.01264 -0.00002 0.01602 7 R7 0.01754 0.00106 0.00000 0.01670 8 R8 0.02774 0.00136 -0.00043 0.02076 9 R9 0.00041 -0.01410 0.00026 0.02419 10 R10 -0.00188 0.00037 -0.00060 0.02563 11 R11 0.00824 -0.00301 0.00006 0.02722 12 R12 0.00859 -0.00174 0.00001 0.03347 13 R13 0.06645 -0.09816 -0.00004 0.03511 14 R14 0.02651 -0.02664 0.00041 0.03528 15 R15 0.00922 -0.00413 0.00047 0.03896 16 R16 0.05679 -0.08115 -0.00034 0.04149 17 R17 -0.00144 -0.00551 -0.00009 0.04364 18 R18 -0.00365 -0.00397 -0.00021 0.04708 19 R19 0.05117 0.12276 0.00003 0.04992 20 R20 -0.00385 0.00483 -0.00005 0.05140 21 R21 -0.03598 0.08819 0.00053 0.05318 22 R22 -0.00408 0.00406 -0.00002 0.06484 23 R23 -0.00064 -0.00188 -0.00015 0.07232 24 R24 -0.01128 -0.00381 0.00034 0.07287 25 R25 0.00603 0.00242 -0.00026 0.07378 26 R26 -0.01051 0.00594 0.00006 0.07654 27 A1 0.04284 -0.01875 0.00000 0.08441 28 A2 -0.07492 0.04069 0.00008 0.08651 29 A3 -0.02081 0.02280 0.00008 0.09678 30 A4 0.07254 -0.04803 0.00012 0.10278 31 A5 0.06644 -0.06721 -0.00035 0.10596 32 A6 0.00501 0.00256 -0.00010 0.12626 33 A7 -0.01804 -0.01460 -0.00015 0.13547 34 A8 -0.07605 0.04234 -0.00031 0.14606 35 A9 -0.01754 0.01774 0.00009 0.15617 36 A10 0.10951 -0.06081 0.00004 0.15868 37 A11 0.07904 -0.07628 0.00017 0.16270 38 A12 0.00672 0.01653 0.00033 0.19897 39 A13 -0.02387 0.01946 0.00007 0.22818 40 A14 -0.02724 0.01828 -0.00030 0.25260 41 A15 0.00535 -0.01798 0.00062 0.26087 42 A16 0.00634 0.00407 0.00036 0.27990 43 A17 -0.00312 -0.02113 0.00210 0.29925 44 A18 0.04756 -0.00529 -0.00023 0.30523 45 A19 0.06481 -0.06775 0.00003 0.31467 46 A20 0.05161 -0.03442 -0.00031 0.31507 47 A21 0.06189 -0.03439 -0.00012 0.31648 48 A22 -0.00616 0.00940 -0.00008 0.31667 49 A23 -0.04211 0.02612 -0.00015 0.31753 50 A24 -0.02036 0.01679 -0.00022 0.31777 51 A25 0.05262 -0.05295 0.00160 0.32029 52 A26 0.06905 -0.04588 -0.00009 0.34350 53 A27 0.05427 -0.03030 -0.00023 0.34374 54 A28 -0.00693 0.00633 0.00075 0.36227 55 A29 -0.04154 0.02911 -0.00006 0.40405 56 A30 -0.01761 0.01289 0.00053 0.44683 57 A31 -0.00569 0.01777 0.00280 0.45918 58 A32 -0.00171 0.00546 0.00042 0.48007 59 A33 0.00345 -0.01521 0.00101 0.53721 60 A34 -0.00779 0.00755 0.00075 0.61303 61 A35 0.00492 -0.01434 -0.00018 0.68544 62 A36 0.00804 -0.00332 -0.00108 0.92165 63 A37 0.02750 -0.03878 -0.00243 1.01529 64 A38 -0.00367 0.00998 0.000001000.00000 65 A39 -0.02252 0.01626 0.000001000.00000 66 A40 0.03228 -0.02986 0.000001000.00000 67 A41 -0.01045 0.01324 0.000001000.00000 68 A42 -0.00902 0.01122 0.000001000.00000 69 A43 0.02708 -0.03181 0.000001000.00000 70 A44 -0.01098 0.00175 0.000001000.00000 71 A45 0.01618 -0.02159 0.000001000.00000 72 A46 -0.00516 0.02003 0.000001000.00000 73 A47 0.00191 0.00286 0.000001000.00000 74 A48 0.01191 -0.01566 0.000001000.00000 75 A49 -0.01387 0.01302 0.000001000.00000 76 A50 -0.04114 0.03565 0.000001000.00000 77 A51 0.01022 -0.00334 0.000001000.00000 78 D1 -0.00646 -0.00374 0.000001000.00000 79 D2 0.08786 -0.07593 0.000001000.00000 80 D3 -0.08071 0.08102 0.000001000.00000 81 D4 -0.10152 0.05567 0.000001000.00000 82 D5 -0.00720 -0.01653 0.000001000.00000 83 D6 -0.17576 0.14042 0.000001000.00000 84 D7 0.07750 -0.07770 0.000001000.00000 85 D8 0.17182 -0.14990 0.000001000.00000 86 D9 0.00325 0.00705 0.000001000.00000 87 D10 0.02124 -0.01094 0.000001000.00000 88 D11 0.00648 0.00065 0.000001000.00000 89 D12 -0.00258 0.00412 0.000001000.00000 90 D13 -0.02197 0.01021 0.000001000.00000 91 D14 -0.03673 0.02180 0.000001000.00000 92 D15 -0.04579 0.02527 0.000001000.00000 93 D16 0.00300 -0.00226 0.000001000.00000 94 D17 -0.01176 0.00933 0.000001000.00000 95 D18 -0.02082 0.01280 0.000001000.00000 96 D19 0.00274 0.01331 0.000001000.00000 97 D20 -0.00058 -0.00304 0.000001000.00000 98 D21 0.06971 -0.02700 0.000001000.00000 99 D22 0.06639 -0.04335 0.000001000.00000 100 D23 0.19703 -0.12405 0.000001000.00000 101 D24 0.19371 -0.14039 0.000001000.00000 102 D25 0.00047 0.00523 0.000001000.00000 103 D26 0.01623 -0.00490 0.000001000.00000 104 D27 0.02131 -0.00332 0.000001000.00000 105 D28 0.04382 -0.01360 0.000001000.00000 106 D29 0.05959 -0.02373 0.000001000.00000 107 D30 0.06466 -0.02216 0.000001000.00000 108 D31 0.00817 -0.01173 0.000001000.00000 109 D32 0.02393 -0.02186 0.000001000.00000 110 D33 0.02901 -0.02029 0.000001000.00000 111 D34 -0.00162 -0.02179 0.000001000.00000 112 D35 -0.00492 -0.00884 0.000001000.00000 113 D36 -0.00835 0.01951 0.000001000.00000 114 D37 -0.01165 0.03245 0.000001000.00000 115 D38 -0.18685 0.13337 0.000001000.00000 116 D39 -0.19015 0.14631 0.000001000.00000 117 D40 0.03338 -0.03705 0.000001000.00000 118 D41 -0.05765 0.03546 0.000001000.00000 119 D42 0.13681 -0.11312 0.000001000.00000 120 D43 0.00336 -0.00348 0.000001000.00000 121 D44 -0.08767 0.06903 0.000001000.00000 122 D45 0.10680 -0.07954 0.000001000.00000 123 D46 0.04851 -0.01018 0.000001000.00000 124 D47 -0.04253 0.06233 0.000001000.00000 125 D48 0.15194 -0.08624 0.000001000.00000 126 D49 -0.00552 0.00167 0.000001000.00000 127 D50 -0.02119 0.02868 0.000001000.00000 128 D51 -0.01049 0.01904 0.000001000.00000 129 D52 0.04268 -0.03954 0.000001000.00000 130 D53 0.02700 -0.01253 0.000001000.00000 131 D54 0.03770 -0.02217 0.000001000.00000 132 D55 -0.01635 -0.02333 0.000001000.00000 133 D56 -0.03202 0.00369 0.000001000.00000 134 D57 -0.02132 -0.00596 0.000001000.00000 135 D58 0.04295 -0.02286 0.000001000.00000 136 D59 0.07061 -0.02261 0.000001000.00000 137 D60 0.03845 -0.01339 0.000001000.00000 138 D61 -0.03668 0.02600 0.000001000.00000 139 D62 -0.08925 0.07727 0.000001000.00000 140 D63 -0.14128 0.12080 0.000001000.00000 141 D64 -0.19384 0.17207 0.000001000.00000 142 D65 0.05741 -0.03167 0.000001000.00000 143 D66 0.00485 0.01959 0.000001000.00000 144 D67 -0.04578 0.05137 0.000001000.00000 145 D68 -0.03339 0.02542 0.000001000.00000 146 D69 -0.04158 0.03336 0.000001000.00000 147 D70 0.05829 -0.02679 0.000001000.00000 148 D71 0.07068 -0.05274 0.000001000.00000 149 D72 0.06249 -0.04480 0.000001000.00000 150 D73 -0.13333 0.11339 0.000001000.00000 151 D74 -0.12094 0.08745 0.000001000.00000 152 D75 -0.12913 0.09538 0.000001000.00000 153 D76 0.10203 -0.07327 0.000001000.00000 154 D77 0.05493 -0.04429 0.000001000.00000 155 D78 0.18814 -0.14782 0.000001000.00000 156 D79 0.14105 -0.11883 0.000001000.00000 157 D80 -0.00871 -0.00355 0.000001000.00000 158 D81 -0.05580 0.02543 0.000001000.00000 159 D82 0.08969 -0.04859 0.000001000.00000 160 D83 -0.00362 0.00219 0.000001000.00000 161 D84 0.04502 -0.04446 0.000001000.00000 162 D85 -0.04721 0.02738 0.000001000.00000 163 D86 0.00144 -0.01926 0.000001000.00000 164 D87 -0.00263 -0.00244 0.000001000.00000 165 D88 -0.00516 -0.01529 0.000001000.00000 166 D89 0.04739 -0.06837 0.000001000.00000 167 D90 0.05061 -0.08173 0.000001000.00000 168 D91 0.00467 0.00685 0.000001000.00000 169 D92 0.00222 0.01701 0.000001000.00000 RFO step: Lambda0=1.569799347D-06 Lambda=-9.38911800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07455031 RMS(Int)= 0.00269109 Iteration 2 RMS(Cart)= 0.00312267 RMS(Int)= 0.00076292 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00076292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66342 -0.00038 0.00000 -0.00015 -0.00136 2.66206 R2 4.08238 0.00031 0.00000 0.02206 0.02194 4.10433 R3 2.06592 -0.00017 0.00000 -0.00089 -0.00089 2.06503 R4 2.81390 -0.00012 0.00000 -0.00598 -0.00592 2.80798 R5 4.08335 0.00008 0.00000 0.00987 0.00927 4.09262 R6 2.06598 -0.00008 0.00000 0.00047 0.00047 2.06645 R7 2.81410 0.00002 0.00000 0.00219 0.00212 2.81621 R8 2.81774 -0.00010 0.00000 -0.00127 -0.00120 2.81654 R9 2.87395 0.00170 0.00000 0.01275 0.01286 2.88682 R10 2.12103 0.00007 0.00000 0.00106 0.00106 2.12209 R11 2.12705 0.00052 0.00000 0.00196 0.00186 2.12892 R12 2.08427 -0.00044 0.00000 -0.00381 -0.00381 2.08046 R13 2.63388 -0.00026 0.00000 -0.00905 -0.00876 2.62512 R14 2.81196 0.00191 0.00000 0.00930 0.00961 2.82157 R15 2.08204 0.00062 0.00000 0.00511 0.00511 2.08715 R16 2.62908 0.00195 0.00000 0.01597 0.01623 2.64531 R17 2.11947 0.00079 0.00000 0.00461 0.00461 2.12408 R18 2.12724 0.00046 0.00000 0.00419 0.00419 2.13143 R19 10.29594 -0.00024 0.00000 0.11616 0.11610 10.41205 R20 2.07952 0.00018 0.00000 0.00100 0.00100 2.08052 R21 2.64074 -0.00031 0.00000 -0.00083 -0.00025 2.64049 R22 2.08034 -0.00025 0.00000 -0.00242 -0.00242 2.07792 R23 2.30788 -0.00172 0.00000 -0.00307 -0.00307 2.30482 R24 2.66398 -0.00114 0.00000 -0.00475 -0.00417 2.65981 R25 2.30769 -0.00164 0.00000 -0.00396 -0.00388 2.30380 R26 2.66517 -0.00133 0.00000 -0.00708 -0.00678 2.65839 A1 1.87716 0.00014 0.00000 0.00664 0.00394 1.88110 A2 2.19820 0.00021 0.00000 -0.00515 -0.00535 2.19286 A3 1.86740 -0.00021 0.00000 0.00254 0.00259 1.86999 A4 1.54957 -0.00013 0.00000 0.02460 0.02561 1.57517 A5 1.74945 0.00002 0.00000 -0.04423 -0.04279 1.70666 A6 2.10385 0.00000 0.00000 0.00666 0.00691 2.11077 A7 1.87792 0.00020 0.00000 -0.00836 -0.01069 1.86722 A8 2.19874 0.00022 0.00000 0.00502 0.00480 2.20353 A9 1.86879 -0.00052 0.00000 -0.00789 -0.00751 1.86128 A10 1.54977 -0.00018 0.00000 -0.00735 -0.00631 1.54346 A11 1.75319 0.00015 0.00000 0.04053 0.04152 1.79472 A12 2.09946 0.00025 0.00000 -0.00797 -0.00815 2.09130 A13 1.98192 0.00012 0.00000 0.00602 0.00339 1.98531 A14 1.92162 -0.00014 0.00000 0.00123 0.00225 1.92387 A15 1.87620 -0.00008 0.00000 0.00000 -0.00003 1.87617 A16 1.91750 0.00003 0.00000 0.00479 0.00525 1.92275 A17 1.90252 0.00011 0.00000 -0.01118 -0.00978 1.89274 A18 1.85955 -0.00006 0.00000 -0.00168 -0.00180 1.85775 A19 1.65488 0.00006 0.00000 0.00441 0.00406 1.65894 A20 1.71327 0.00006 0.00000 0.00740 0.00813 1.72140 A21 1.68350 0.00008 0.00000 -0.02230 -0.02272 1.66078 A22 2.02977 -0.00023 0.00000 -0.01127 -0.01064 2.01913 A23 2.09442 0.00027 0.00000 0.01440 0.01357 2.10799 A24 2.09316 -0.00011 0.00000 0.00123 0.00143 2.09459 A25 1.65515 -0.00006 0.00000 0.01574 0.01578 1.67094 A26 1.70657 0.00025 0.00000 -0.00333 -0.00282 1.70375 A27 1.68175 0.00005 0.00000 0.01601 0.01561 1.69736 A28 2.02879 0.00008 0.00000 0.00919 0.00969 2.03847 A29 2.09701 -0.00026 0.00000 -0.01817 -0.01928 2.07773 A30 2.09465 0.00009 0.00000 -0.00182 -0.00166 2.09298 A31 1.98399 -0.00065 0.00000 -0.01068 -0.01364 1.97035 A32 1.91705 0.00024 0.00000 0.00479 0.00555 1.92261 A33 1.90374 0.00023 0.00000 0.00226 0.00325 1.90699 A34 1.92011 0.00021 0.00000 0.00826 0.00950 1.92961 A35 1.87506 0.00022 0.00000 -0.00014 0.00042 1.87548 A36 1.85923 -0.00023 0.00000 -0.00434 -0.00479 1.85444 A37 0.68654 -0.00009 0.00000 -0.00213 -0.00526 0.68128 A38 2.10751 0.00020 0.00000 0.00133 0.00131 2.10882 A39 2.06459 -0.00036 0.00000 -0.00606 -0.00692 2.05767 A40 2.10041 0.00010 0.00000 -0.00140 -0.00149 2.09892 A41 2.06194 0.00062 0.00000 0.00707 0.00653 2.06846 A42 2.10802 -0.00037 0.00000 -0.00491 -0.00463 2.10339 A43 2.10020 -0.00024 0.00000 -0.00289 -0.00269 2.09751 A44 2.35148 0.00007 0.00000 0.00064 0.00074 2.35222 A45 1.90221 0.00041 0.00000 0.00288 0.00254 1.90475 A46 2.02940 -0.00048 0.00000 -0.00329 -0.00320 2.02620 A47 2.35317 0.00007 0.00000 0.00160 0.00107 2.35424 A48 1.90093 0.00059 0.00000 0.00623 0.00577 1.90671 A49 2.02889 -0.00065 0.00000 -0.00791 -0.00692 2.02196 A50 0.95941 0.00014 0.00000 -0.01729 -0.01877 0.94063 A51 1.88540 -0.00026 0.00000 -0.00385 -0.00395 1.88145 D1 0.00620 -0.00004 0.00000 0.11199 0.11176 0.11795 D2 1.78139 -0.00002 0.00000 0.09789 0.09702 1.87842 D3 -1.86560 -0.00008 0.00000 0.07308 0.07260 -1.79300 D4 -1.76788 -0.00008 0.00000 0.07654 0.07722 -1.69066 D5 0.00732 -0.00006 0.00000 0.06245 0.06249 0.06981 D6 2.64351 -0.00012 0.00000 0.03763 0.03806 2.68157 D7 1.87286 -0.00005 0.00000 0.06593 0.06626 1.93911 D8 -2.63513 -0.00003 0.00000 0.05183 0.05152 -2.58361 D9 0.00106 -0.00009 0.00000 0.02702 0.02710 0.02816 D10 -1.11124 -0.00007 0.00000 -0.08673 -0.08587 -1.19711 D11 3.12383 -0.00018 0.00000 -0.09868 -0.09848 3.02536 D12 1.00243 -0.00034 0.00000 -0.09975 -0.09975 0.90268 D13 1.11454 0.00014 0.00000 -0.08140 -0.08056 1.03398 D14 -0.93358 0.00003 0.00000 -0.09335 -0.09316 -1.02674 D15 -3.05499 -0.00013 0.00000 -0.09442 -0.09444 3.13376 D16 -3.05956 0.00012 0.00000 -0.07342 -0.07259 -3.13215 D17 1.17551 0.00001 0.00000 -0.08537 -0.08519 1.09032 D18 -0.94590 -0.00015 0.00000 -0.08644 -0.08647 -1.03236 D19 3.13072 0.00007 0.00000 0.00050 0.00106 3.13179 D20 0.00478 -0.00016 0.00000 -0.01912 -0.01893 -0.01415 D21 -1.19657 0.00017 0.00000 -0.00925 -0.01075 -1.20732 D22 1.96068 -0.00006 0.00000 -0.02887 -0.03075 1.92993 D23 0.45583 0.00003 0.00000 -0.00544 -0.00515 0.45068 D24 -2.67012 -0.00020 0.00000 -0.02507 -0.02514 -2.69526 D25 1.10031 0.00041 0.00000 -0.09001 -0.09097 1.00934 D26 -3.13268 0.00020 0.00000 -0.09939 -0.09962 3.05088 D27 -1.01095 0.00011 0.00000 -0.10179 -0.10178 -1.11273 D28 -1.12627 0.00020 0.00000 -0.09074 -0.09150 -1.21777 D29 0.92392 -0.00002 0.00000 -0.10013 -0.10015 0.82377 D30 3.04565 -0.00010 0.00000 -0.10253 -0.10231 2.94334 D31 3.05196 -0.00004 0.00000 -0.08456 -0.08558 2.96638 D32 -1.18104 -0.00025 0.00000 -0.09394 -0.09423 -1.27527 D33 0.94070 -0.00033 0.00000 -0.09634 -0.09639 0.84430 D34 -3.12519 -0.00002 0.00000 -0.02202 -0.02276 3.13523 D35 -0.00657 0.00030 0.00000 -0.02652 -0.02702 -0.03359 D36 1.19930 -0.00014 0.00000 -0.02680 -0.02550 1.17381 D37 -1.96526 0.00019 0.00000 -0.03130 -0.02976 -1.99501 D38 -0.45456 -0.00007 0.00000 -0.04062 -0.04082 -0.49538 D39 2.66406 0.00025 0.00000 -0.04513 -0.04508 2.61898 D40 -1.19654 0.00009 0.00000 -0.07891 -0.07805 -1.27458 D41 -2.96930 0.00004 0.00000 -0.08746 -0.08729 -3.05659 D42 0.55422 0.00027 0.00000 -0.09961 -0.09971 0.45451 D43 0.96175 0.00012 0.00000 -0.06727 -0.06688 0.89487 D44 -0.81102 0.00006 0.00000 -0.07583 -0.07612 -0.88714 D45 2.71250 0.00029 0.00000 -0.08797 -0.08854 2.62396 D46 2.98071 -0.00007 0.00000 -0.06862 -0.06785 2.91286 D47 1.20795 -0.00012 0.00000 -0.07718 -0.07709 1.13086 D48 -1.55172 0.00011 0.00000 -0.08932 -0.08951 -1.64123 D49 0.00491 -0.00002 0.00000 0.13477 0.13459 0.13950 D50 2.16463 -0.00002 0.00000 0.14152 0.14134 2.30597 D51 -2.08688 -0.00003 0.00000 0.14030 0.14060 -1.94628 D52 -2.15562 0.00005 0.00000 0.12510 0.12506 -2.03056 D53 0.00410 0.00004 0.00000 0.13186 0.13182 0.13591 D54 2.03577 0.00003 0.00000 0.13064 0.13107 2.16684 D55 2.09595 0.00004 0.00000 0.13083 0.12990 2.22585 D56 -2.02751 0.00003 0.00000 0.13759 0.13666 -1.89086 D57 0.00416 0.00003 0.00000 0.13637 0.13591 0.14007 D58 -0.26817 0.00011 0.00000 0.02339 0.02175 -0.24642 D59 -2.42347 -0.00006 0.00000 0.02282 0.02353 -2.39994 D60 1.79142 -0.00011 0.00000 0.02396 0.02343 1.81485 D61 1.14665 -0.00007 0.00000 0.02072 0.01958 1.16623 D62 -1.82276 -0.00006 0.00000 0.02570 0.02496 -1.79779 D63 -0.58782 -0.00024 0.00000 0.02598 0.02599 -0.56183 D64 2.72596 -0.00023 0.00000 0.03097 0.03138 2.75733 D65 2.94957 0.00002 0.00000 0.01597 0.01551 2.96508 D66 -0.01983 0.00003 0.00000 0.02096 0.02089 0.00106 D67 1.19210 -0.00015 0.00000 -0.08707 -0.08794 1.10416 D68 -0.96596 -0.00016 0.00000 -0.09193 -0.09250 -1.05846 D69 -2.98312 -0.00012 0.00000 -0.09102 -0.09204 -3.07515 D70 2.95725 0.00011 0.00000 -0.08099 -0.08093 2.87632 D71 0.79919 0.00010 0.00000 -0.08584 -0.08550 0.71369 D72 -1.21797 0.00014 0.00000 -0.08493 -0.08503 -1.30300 D73 -0.55726 -0.00013 0.00000 -0.11190 -0.11165 -0.66892 D74 -2.71532 -0.00014 0.00000 -0.11675 -0.11622 -2.83154 D75 1.55070 -0.00010 0.00000 -0.11584 -0.11575 1.43495 D76 1.82483 0.00006 0.00000 -0.02854 -0.02802 1.79681 D77 -1.16078 0.00052 0.00000 0.01602 0.01696 -1.14383 D78 -2.72408 -0.00003 0.00000 -0.00412 -0.00447 -2.72855 D79 0.57350 0.00043 0.00000 0.04045 0.04050 0.61400 D80 0.03053 -0.00029 0.00000 -0.03405 -0.03393 -0.00339 D81 -2.95508 0.00017 0.00000 0.01052 0.01105 -2.94403 D82 0.39271 -0.00010 0.00000 -0.10706 -0.10796 0.28475 D83 0.01171 -0.00030 0.00000 0.00291 0.00292 0.01464 D84 2.98192 -0.00033 0.00000 -0.00227 -0.00265 2.97927 D85 -2.97455 0.00015 0.00000 0.04703 0.04737 -2.92718 D86 -0.00435 0.00012 0.00000 0.04186 0.04180 0.03745 D87 -0.00891 0.00035 0.00000 0.00244 0.00187 -0.00703 D88 -3.13810 0.00016 0.00000 -0.01313 -0.01396 3.13113 D89 -0.67503 0.00009 0.00000 0.02489 0.02451 -0.65052 D90 2.49079 -0.00027 0.00000 0.02950 0.02885 2.51964 D91 0.00956 -0.00040 0.00000 0.01445 0.01516 0.02472 D92 3.13299 -0.00013 0.00000 0.01098 0.01189 -3.13831 Item Value Threshold Converged? Maximum Force 0.001947 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.325026 0.001800 NO RMS Displacement 0.074590 0.001200 NO Predicted change in Energy=-3.559380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391061 0.691303 -1.050101 2 6 0 0.431011 -0.715309 -0.984588 3 6 0 -2.293641 -0.696499 -0.747911 4 6 0 -1.300151 -1.344992 0.154241 5 6 0 -1.231937 1.368731 0.224337 6 6 0 -2.329366 0.826198 -0.630466 7 1 0 -2.105887 -0.998308 -1.813136 8 1 0 -3.310435 -1.098868 -0.476986 9 1 0 -2.302058 1.294222 -1.652041 10 1 0 -3.307554 1.140661 -0.165249 11 1 0 -1.033134 2.452675 0.150857 12 1 0 -1.188133 -2.433869 0.036576 13 6 0 -0.857171 0.666633 1.375924 14 1 0 -0.361267 1.180691 2.213744 15 6 0 -0.903723 -0.729268 1.334699 16 1 0 -0.476015 -1.321113 2.156818 17 1 0 -0.008917 1.279003 -1.880020 18 1 0 0.126540 -1.408331 -1.773767 19 6 0 1.518884 1.200279 -0.227351 20 6 0 1.565347 -1.068669 -0.084954 21 8 0 1.947526 2.307574 0.051442 22 8 0 2.045855 -2.111489 0.324795 23 8 0 2.208604 0.109811 0.335012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408703 0.000000 3 C 3.037258 2.734976 0.000000 4 C 2.908115 2.165722 1.490451 0.000000 5 C 2.171917 2.927476 2.517470 2.715485 0.000000 6 C 2.755905 3.181403 1.527638 2.527670 1.493110 7 H 3.109945 2.683735 1.122962 2.154059 3.243140 8 H 4.151414 3.795154 1.126575 2.121383 3.301674 9 H 2.824665 3.457365 2.186434 3.351406 2.161366 10 H 3.829443 4.253563 2.177767 3.210951 2.124141 11 H 2.563799 3.670024 3.509125 3.807044 1.104471 12 H 3.666254 2.572518 2.203639 1.100930 3.807485 13 C 2.728422 3.023440 2.903833 2.394865 1.399837 14 H 3.384993 3.801558 4.003662 3.391479 2.179717 15 C 3.062965 2.675967 2.504039 1.389155 2.396295 16 H 3.884065 3.325375 3.483009 2.165660 3.397228 17 H 1.092766 2.229936 3.225561 3.562422 2.435600 18 H 2.236543 1.093520 2.723300 2.399307 3.681026 19 C 1.485921 2.329453 4.290000 3.817195 2.792744 20 C 2.325502 1.490276 3.933168 2.888710 3.723088 21 O 2.499663 3.537089 5.258414 4.888682 3.319685 22 O 3.533316 2.504301 4.688722 3.436911 4.781835 23 O 2.357994 2.362626 4.700327 3.802696 3.665304 6 7 8 9 10 6 C 0.000000 7 H 2.185744 0.000000 8 H 2.166087 1.801761 0.000000 9 H 1.124014 2.306541 2.850344 0.000000 10 H 1.127903 2.955456 2.261123 1.801431 0.000000 11 H 2.221736 4.113071 4.265412 2.490506 2.644672 12 H 3.517869 2.514864 2.559325 4.241571 4.160522 13 C 2.493675 3.808073 3.545246 3.413229 2.933307 14 H 3.476867 4.899744 4.597173 4.327106 3.787058 15 C 2.883367 3.380302 3.034974 3.869169 3.394831 16 H 3.976783 4.303628 3.875597 4.968079 4.412475 17 H 2.674117 3.096434 4.303811 2.304496 3.720293 18 H 3.511657 2.270110 3.686490 3.635478 4.569211 19 C 3.887347 4.526308 5.354504 4.078990 4.827206 20 C 4.365420 4.058266 4.891610 4.795397 5.350958 21 O 4.577257 5.552987 6.287228 4.689104 5.387439 22 O 5.355846 4.800717 5.509818 5.866097 6.282961 23 O 4.694522 4.945432 5.707893 5.069248 5.633907 11 12 13 14 15 11 H 0.000000 12 H 4.890338 0.000000 13 C 2.172947 3.393597 0.000000 14 H 2.514926 4.299861 1.100962 0.000000 15 C 3.397498 2.161406 1.397286 2.171387 0.000000 16 H 4.309957 2.498152 2.169380 2.505080 1.099588 17 H 2.559490 4.341579 3.419897 4.110075 3.894643 18 H 4.467258 2.461185 3.897912 4.779250 3.344417 19 C 2.867810 4.539232 2.915632 3.081282 3.468743 20 C 4.382645 3.075742 3.318740 3.749063 2.868260 21 O 2.985845 5.684528 3.509026 3.357967 4.358759 22 O 5.508359 3.262771 4.153359 4.494531 3.410344 23 O 4.003972 4.254080 3.285198 3.358669 3.374909 16 17 18 19 20 16 H 0.000000 17 H 4.824400 0.000000 18 H 3.977458 2.692843 0.000000 19 C 4.002662 2.252041 3.336895 0.000000 20 C 3.042438 3.348452 2.244465 2.273887 0.000000 21 O 4.844948 2.935332 4.522757 1.219657 3.400542 22 O 3.215716 4.536378 2.929533 3.398583 1.219120 23 O 3.545941 3.345262 3.329669 1.407511 1.406758 21 22 23 21 O 0.000000 22 O 4.428601 0.000000 23 O 2.231309 2.227277 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270040 -0.703676 -1.019680 2 6 0 -0.290711 0.704806 -1.033653 3 6 0 2.410327 0.663630 -0.606106 4 6 0 1.367864 1.373979 0.187695 5 6 0 1.249228 -1.330578 0.400195 6 6 0 2.412166 -0.850562 -0.403882 7 1 0 2.301849 0.908406 -1.696684 8 1 0 3.412573 1.067102 -0.286914 9 1 0 2.447729 -1.374047 -1.397917 10 1 0 3.350376 -1.151498 0.145084 11 1 0 1.037742 -2.414245 0.371982 12 1 0 1.282627 2.456036 0.003483 13 6 0 0.807560 -0.560959 1.482858 14 1 0 0.246275 -1.021324 2.310591 15 6 0 0.880377 0.829792 1.369206 16 1 0 0.406843 1.471779 2.125982 17 1 0 0.176444 -1.341597 -1.786392 18 1 0 0.079279 1.349034 -1.836064 19 6 0 -1.460512 -1.151568 -0.251481 20 6 0 -1.478463 1.122196 -0.236187 21 8 0 -1.926023 -2.236045 0.056369 22 8 0 -1.968526 2.192280 0.081642 23 8 0 -2.169014 -0.022735 0.201122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2622185 0.8549304 0.6494008 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4926711916 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.507605098257E-01 A.U. after 15 cycles Convg = 0.6028D-08 -V/T = 0.9989 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 -0.001589947 -0.001214006 -0.001299629 2 6 0.000190182 0.000501228 -0.001170181 3 6 -0.002336340 0.003306690 0.000855616 4 6 -0.000721294 -0.000228971 -0.003521137 5 6 -0.000660865 -0.002212549 0.004934001 6 6 0.003277303 -0.001575493 -0.000211614 7 1 0.000449493 0.000394140 0.000673042 8 1 0.000264796 -0.000326548 -0.000278765 9 1 0.000881490 -0.001101607 0.001421726 10 1 0.001274022 -0.000607126 -0.000315810 11 1 -0.000431037 -0.001880580 -0.000176658 12 1 0.000643403 -0.001145540 -0.000104630 13 6 0.000342305 0.004112479 -0.007491163 14 1 -0.001259332 0.000144640 -0.000057141 15 6 0.000310732 0.001832520 0.002630599 16 1 0.000111273 -0.000536571 0.001046189 17 1 -0.000772317 0.000562341 0.000970862 18 1 -0.001330090 0.000161156 0.000655258 19 6 -0.000896439 0.000899081 0.000951141 20 6 0.000523481 -0.000806928 -0.001890832 21 8 0.001189832 0.002929073 0.000042271 22 8 0.000669094 -0.003829704 0.001061075 23 8 -0.000129743 0.000622275 0.001275783 ------------------------------------------------------------------- Cartesian Forces: Max 0.007491163 RMS 0.001781299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006985529 RMS 0.001031939 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 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 --- -0.05513 -0.00094 0.00224 0.00980 0.01056 Eigenvalues --- 0.01634 0.01669 0.02128 0.02467 0.02573 Eigenvalues --- 0.02737 0.03383 0.03463 0.03562 0.03884 Eigenvalues --- 0.04159 0.04367 0.04700 0.05038 0.05175 Eigenvalues --- 0.05371 0.06531 0.07203 0.07260 0.07366 Eigenvalues --- 0.07614 0.08313 0.08538 0.09688 0.10107 Eigenvalues --- 0.10603 0.12531 0.13616 0.14523 0.15525 Eigenvalues --- 0.15838 0.16346 0.19850 0.22856 0.25259 Eigenvalues --- 0.26212 0.27892 0.29986 0.30569 0.31467 Eigenvalues --- 0.31509 0.31648 0.31668 0.31755 0.31782 Eigenvalues --- 0.32094 0.34351 0.34377 0.36255 0.40354 Eigenvalues --- 0.44703 0.46589 0.48082 0.53691 0.61417 Eigenvalues --- 0.68546 0.92251 1.017451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D8 D39 1 0.54681 0.50876 0.17282 -0.15448 0.14880 D78 D24 D6 D38 D23 1 -0.14845 -0.14072 0.13774 0.12687 -0.12501 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09147 -0.11700 0.00021 -0.05513 2 R2 -0.41778 0.50876 -0.00031 -0.00094 3 R3 0.01560 -0.00992 -0.00137 0.00224 4 R4 0.01351 0.01394 0.00093 0.00980 5 R5 -0.37742 0.54681 0.00027 0.01056 6 R6 0.01523 -0.01259 -0.00079 0.01634 7 R7 0.01730 0.00101 0.00002 0.01669 8 R8 0.03022 -0.00022 0.00108 0.02128 9 R9 -0.00343 -0.01430 -0.00047 0.02467 10 R10 -0.00212 0.00024 -0.00063 0.02573 11 R11 0.00740 -0.00328 -0.00067 0.02737 12 R12 0.00937 -0.00152 0.00029 0.03383 13 R13 0.06682 -0.09699 -0.00056 0.03463 14 R14 0.01982 -0.02502 0.00085 0.03562 15 R15 0.00754 -0.00438 0.00041 0.03884 16 R16 0.05137 -0.08244 0.00073 0.04159 17 R17 -0.00266 -0.00562 0.00043 0.04367 18 R18 -0.00469 -0.00413 -0.00053 0.04700 19 R19 0.02457 0.10091 -0.00103 0.05038 20 R20 -0.00400 0.00478 -0.00030 0.05175 21 R21 -0.03422 0.08837 -0.00111 0.05371 22 R22 -0.00329 0.00430 -0.00018 0.06531 23 R23 0.00023 -0.00191 -0.00074 0.07203 24 R24 -0.01142 -0.00300 -0.00045 0.07260 25 R25 0.00655 0.00245 0.00063 0.07366 26 R26 -0.00866 0.00565 -0.00019 0.07614 27 A1 0.04394 -0.02044 -0.00050 0.08313 28 A2 -0.07399 0.04374 0.00061 0.08538 29 A3 -0.01901 0.02133 -0.00030 0.09688 30 A4 0.06399 -0.05273 0.00070 0.10107 31 A5 0.07284 -0.06409 -0.00072 0.10603 32 A6 0.00567 0.00144 0.00098 0.12531 33 A7 -0.01631 -0.01134 -0.00006 0.13616 34 A8 -0.07448 0.04215 0.00011 0.14523 35 A9 -0.01797 0.01928 0.00031 0.15525 36 A10 0.10613 -0.05814 -0.00011 0.15838 37 A11 0.06902 -0.08208 0.00044 0.16346 38 A12 0.00721 0.01821 0.00031 0.19850 39 A13 -0.02015 0.01557 -0.00007 0.22856 40 A14 -0.02940 0.01910 0.00016 0.25259 41 A15 0.00369 -0.01784 -0.00133 0.26212 42 A16 0.00418 0.00520 -0.00014 0.27892 43 A17 -0.00247 -0.01967 -0.00352 0.29986 44 A18 0.04962 -0.00517 0.00138 0.30569 45 A19 0.06294 -0.07275 0.00002 0.31467 46 A20 0.04669 -0.03384 0.00011 0.31509 47 A21 0.06547 -0.03146 -0.00014 0.31648 48 A22 -0.00474 0.01050 -0.00016 0.31668 49 A23 -0.04251 0.02502 0.00020 0.31755 50 A24 -0.01818 0.01565 0.00006 0.31782 51 A25 0.04633 -0.04955 -0.00365 0.32094 52 A26 0.06812 -0.04590 0.00022 0.34351 53 A27 0.04981 -0.03221 0.00078 0.34377 54 A28 -0.01079 0.00526 -0.00083 0.36255 55 A29 -0.03743 0.03061 0.00087 0.40354 56 A30 -0.01856 0.01588 -0.00197 0.44703 57 A31 -0.00427 0.02177 -0.00930 0.46589 58 A32 -0.00233 0.00465 -0.00261 0.48082 59 A33 0.00311 -0.01631 -0.00064 0.53691 60 A34 -0.01009 0.00638 -0.00193 0.61417 61 A35 0.00613 -0.01544 0.00164 0.68546 62 A36 0.00868 -0.00353 0.00262 0.92251 63 A37 0.02977 -0.03728 0.00476 1.01745 64 A38 -0.00292 0.00930 0.000001000.00000 65 A39 -0.01959 0.01527 0.000001000.00000 66 A40 0.03230 -0.03003 0.000001000.00000 67 A41 -0.01280 0.01480 0.000001000.00000 68 A42 -0.00711 0.01069 0.000001000.00000 69 A43 0.02778 -0.03249 0.000001000.00000 70 A44 -0.01063 0.00152 0.000001000.00000 71 A45 0.01458 -0.02082 0.000001000.00000 72 A46 -0.00394 0.01926 0.000001000.00000 73 A47 0.00194 0.00201 0.000001000.00000 74 A48 0.01166 -0.01643 0.000001000.00000 75 A49 -0.01364 0.01487 0.000001000.00000 76 A50 -0.03531 0.04005 0.000001000.00000 77 A51 0.01083 -0.00347 0.000001000.00000 78 D1 -0.03235 -0.01620 0.000001000.00000 79 D2 0.06093 -0.08301 0.000001000.00000 80 D3 -0.09561 0.07299 0.000001000.00000 81 D4 -0.11600 0.04856 0.000001000.00000 82 D5 -0.02271 -0.01826 0.000001000.00000 83 D6 -0.17925 0.13774 0.000001000.00000 84 D7 0.05932 -0.08766 0.000001000.00000 85 D8 0.15260 -0.15448 0.000001000.00000 86 D9 -0.00394 0.00152 0.000001000.00000 87 D10 0.04435 -0.00786 0.000001000.00000 88 D11 0.03330 0.00540 0.000001000.00000 89 D12 0.02500 0.00719 0.000001000.00000 90 D13 0.00178 0.01261 0.000001000.00000 91 D14 -0.00927 0.02588 0.000001000.00000 92 D15 -0.01757 0.02766 0.000001000.00000 93 D16 0.02436 -0.00016 0.000001000.00000 94 D17 0.01330 0.01310 0.000001000.00000 95 D18 0.00501 0.01489 0.000001000.00000 96 D19 0.00204 0.01737 0.000001000.00000 97 D20 0.00386 0.00165 0.000001000.00000 98 D21 0.07245 -0.02366 0.000001000.00000 99 D22 0.07427 -0.03938 0.000001000.00000 100 D23 0.19381 -0.12501 0.000001000.00000 101 D24 0.19563 -0.14072 0.000001000.00000 102 D25 0.02838 0.00924 0.000001000.00000 103 D26 0.04530 -0.00160 0.000001000.00000 104 D27 0.05109 0.00048 0.000001000.00000 105 D28 0.07228 -0.01217 0.000001000.00000 106 D29 0.08920 -0.02301 0.000001000.00000 107 D30 0.09499 -0.02094 0.000001000.00000 108 D31 0.03157 -0.00823 0.000001000.00000 109 D32 0.04848 -0.01907 0.000001000.00000 110 D33 0.05427 -0.01700 0.000001000.00000 111 D34 0.00431 -0.02575 0.000001000.00000 112 D35 0.00229 -0.00382 0.000001000.00000 113 D36 0.00021 0.01391 0.000001000.00000 114 D37 -0.00180 0.03584 0.000001000.00000 115 D38 -0.16918 0.12687 0.000001000.00000 116 D39 -0.17120 0.14880 0.000001000.00000 117 D40 0.05243 -0.04133 0.000001000.00000 118 D41 -0.03140 0.03192 0.000001000.00000 119 D42 0.16059 -0.11869 0.000001000.00000 120 D43 0.01988 -0.00786 0.000001000.00000 121 D44 -0.06395 0.06539 0.000001000.00000 122 D45 0.12804 -0.08522 0.000001000.00000 123 D46 0.06545 -0.01394 0.000001000.00000 124 D47 -0.01838 0.05931 0.000001000.00000 125 D48 0.17361 -0.09130 0.000001000.00000 126 D49 -0.04121 0.00763 0.000001000.00000 127 D50 -0.05929 0.03540 0.000001000.00000 128 D51 -0.04832 0.02429 0.000001000.00000 129 D52 0.00941 -0.03331 0.000001000.00000 130 D53 -0.00867 -0.00554 0.000001000.00000 131 D54 0.00230 -0.01665 0.000001000.00000 132 D55 -0.05101 -0.01871 0.000001000.00000 133 D56 -0.06909 0.00906 0.000001000.00000 134 D57 -0.05812 -0.00205 0.000001000.00000 135 D58 0.03932 -0.03192 0.000001000.00000 136 D59 0.06297 -0.02820 0.000001000.00000 137 D60 0.03254 -0.02134 0.000001000.00000 138 D61 -0.03826 0.02439 0.000001000.00000 139 D62 -0.09115 0.07230 0.000001000.00000 140 D63 -0.14496 0.12491 0.000001000.00000 141 D64 -0.19785 0.17282 0.000001000.00000 142 D65 0.05276 -0.03120 0.000001000.00000 143 D66 -0.00013 0.01671 0.000001000.00000 144 D67 -0.02179 0.04700 0.000001000.00000 145 D68 -0.00792 0.02002 0.000001000.00000 146 D69 -0.01640 0.02959 0.000001000.00000 147 D70 0.07841 -0.03076 0.000001000.00000 148 D71 0.09228 -0.05774 0.000001000.00000 149 D72 0.08380 -0.04817 0.000001000.00000 150 D73 -0.09890 0.10697 0.000001000.00000 151 D74 -0.08502 0.07999 0.000001000.00000 152 D75 -0.09350 0.08957 0.000001000.00000 153 D76 0.10829 -0.07880 0.000001000.00000 154 D77 0.04988 -0.04485 0.000001000.00000 155 D78 0.18296 -0.14845 0.000001000.00000 156 D79 0.12455 -0.11450 0.000001000.00000 157 D80 0.00165 -0.00868 0.000001000.00000 158 D81 -0.05676 0.02527 0.000001000.00000 159 D82 0.11740 -0.05507 0.000001000.00000 160 D83 -0.00416 -0.00085 0.000001000.00000 161 D84 0.04490 -0.04409 0.000001000.00000 162 D85 -0.05805 0.02822 0.000001000.00000 163 D86 -0.00898 -0.01501 0.000001000.00000 164 D87 -0.00233 -0.00430 0.000001000.00000 165 D88 -0.00092 -0.01675 0.000001000.00000 166 D89 0.04012 -0.06542 0.000001000.00000 167 D90 0.04193 -0.08805 0.000001000.00000 168 D91 0.00062 0.00433 0.000001000.00000 169 D92 -0.00079 0.02148 0.000001000.00000 RFO step: Lambda0=8.313458937D-07 Lambda=-1.41928835D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.05148957 RMS(Int)= 0.00491976 Iteration 2 RMS(Cart)= 0.00408673 RMS(Int)= 0.00073408 Iteration 3 RMS(Cart)= 0.00000870 RMS(Int)= 0.00073404 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66206 0.00038 0.00000 -0.00501 -0.00464 2.65742 R2 4.10433 -0.00150 0.00000 -0.02356 -0.02321 4.08112 R3 2.06503 -0.00015 0.00000 -0.00212 -0.00212 2.06291 R4 2.80798 0.00169 0.00000 0.00712 0.00698 2.81496 R5 4.09262 -0.00102 0.00000 -0.01557 -0.01376 4.07887 R6 2.06645 -0.00020 0.00000 -0.00258 -0.00258 2.06388 R7 2.81621 0.00090 0.00000 0.00091 0.00225 2.81847 R8 2.81654 -0.00093 0.00000 0.00279 0.00335 2.81990 R9 2.88682 -0.00356 0.00000 -0.01886 -0.01903 2.86779 R10 2.12209 -0.00067 0.00000 -0.00330 -0.00330 2.11879 R11 2.12892 -0.00039 0.00000 -0.00337 -0.00156 2.12736 R12 2.08046 0.00121 0.00000 0.00645 0.00645 2.08691 R13 2.62512 0.00301 0.00000 0.01295 0.01288 2.63800 R14 2.82157 -0.00347 0.00000 -0.01327 -0.01293 2.80864 R15 2.08715 -0.00191 0.00000 -0.00905 -0.00905 2.07810 R16 2.64531 -0.00699 0.00000 -0.02286 -0.02288 2.62243 R17 2.12408 -0.00173 0.00000 -0.00812 -0.00812 2.11596 R18 2.13143 -0.00140 0.00000 -0.00702 -0.00702 2.12441 R19 10.41205 0.00027 0.00000 -0.26368 -0.26567 10.14638 R20 2.08052 -0.00054 0.00000 -0.00237 -0.00237 2.07815 R21 2.64049 0.00084 0.00000 0.00108 0.00098 2.64147 R22 2.07792 0.00111 0.00000 0.00622 0.00622 2.08414 R23 2.30482 0.00309 0.00000 0.00314 0.00314 2.30796 R24 2.65981 0.00205 0.00000 0.00898 0.00877 2.66858 R25 2.30380 0.00369 0.00000 0.00511 0.00601 2.30981 R26 2.65839 0.00254 0.00000 0.00361 0.00361 2.66200 A1 1.88110 0.00029 0.00000 0.00475 0.00423 1.88533 A2 2.19286 -0.00016 0.00000 0.01599 0.01611 2.20897 A3 1.86999 0.00062 0.00000 -0.00137 -0.00147 1.86852 A4 1.57517 -0.00029 0.00000 -0.02753 -0.02775 1.54743 A5 1.70666 -0.00065 0.00000 -0.00678 -0.00581 1.70085 A6 2.11077 -0.00017 0.00000 0.00074 0.00014 2.11091 A7 1.86722 -0.00070 0.00000 0.00340 0.00145 1.86867 A8 2.20353 -0.00008 0.00000 0.00107 0.00083 2.20436 A9 1.86128 0.00082 0.00000 0.00831 0.00827 1.86955 A10 1.54346 -0.00008 0.00000 0.01704 0.01780 1.56126 A11 1.79472 -0.00009 0.00000 -0.05504 -0.05327 1.74145 A12 2.09130 -0.00031 0.00000 0.00591 0.00545 2.09676 A13 1.98531 -0.00066 0.00000 -0.01206 -0.01325 1.97206 A14 1.92387 -0.00007 0.00000 -0.01264 -0.01364 1.91023 A15 1.87617 0.00032 0.00000 0.00937 0.01160 1.88777 A16 1.92275 0.00006 0.00000 -0.01093 -0.01072 1.91203 A17 1.89274 0.00031 0.00000 0.02976 0.02968 1.92242 A18 1.85775 0.00011 0.00000 -0.00134 -0.00217 1.85558 A19 1.65894 -0.00029 0.00000 -0.04462 -0.04545 1.61349 A20 1.72140 -0.00019 0.00000 0.00504 0.00553 1.72693 A21 1.66078 0.00028 0.00000 0.03359 0.03384 1.69462 A22 2.01913 0.00044 0.00000 0.00726 0.00726 2.02639 A23 2.10799 -0.00106 0.00000 0.00070 0.00102 2.10901 A24 2.09459 0.00067 0.00000 -0.00628 -0.00655 2.08804 A25 1.67094 -0.00121 0.00000 0.01805 0.01697 1.68790 A26 1.70375 -0.00002 0.00000 -0.00381 -0.00339 1.70036 A27 1.69736 0.00097 0.00000 -0.00659 -0.00619 1.69117 A28 2.03847 0.00001 0.00000 -0.00820 -0.00833 2.03015 A29 2.07773 0.00042 0.00000 -0.00805 -0.00763 2.07010 A30 2.09298 -0.00033 0.00000 0.01318 0.01303 2.10601 A31 1.97035 0.00203 0.00000 0.01233 0.01149 1.98184 A32 1.92261 -0.00067 0.00000 -0.00009 0.00012 1.92273 A33 1.90699 -0.00072 0.00000 -0.00978 -0.00950 1.89749 A34 1.92961 -0.00058 0.00000 0.00143 0.00119 1.93081 A35 1.87548 -0.00082 0.00000 -0.01628 -0.01555 1.85994 A36 1.85444 0.00068 0.00000 0.01179 0.01167 1.86611 A37 0.68128 0.00006 0.00000 0.01751 0.02022 0.70150 A38 2.10882 -0.00082 0.00000 0.00091 0.00100 2.10981 A39 2.05767 0.00116 0.00000 0.00151 0.00091 2.05858 A40 2.09892 -0.00020 0.00000 0.00265 0.00279 2.10171 A41 2.06846 -0.00153 0.00000 -0.00401 -0.00453 2.06393 A42 2.10339 0.00090 0.00000 0.00146 0.00174 2.10513 A43 2.09751 0.00065 0.00000 0.00343 0.00367 2.10118 A44 2.35222 0.00019 0.00000 0.00385 0.00377 2.35599 A45 1.90475 -0.00118 0.00000 -0.00397 -0.00382 1.90094 A46 2.02620 0.00099 0.00000 0.00010 0.00002 2.02622 A47 2.35424 -0.00058 0.00000 -0.01316 -0.01302 2.34122 A48 1.90671 -0.00109 0.00000 -0.00558 -0.00620 1.90050 A49 2.02196 0.00168 0.00000 0.02027 0.01862 2.04058 A50 0.94063 0.00003 0.00000 0.05312 0.05175 0.99239 A51 1.88145 0.00083 0.00000 0.00326 0.00370 1.88515 D1 0.11795 0.00029 0.00000 -0.06714 -0.06725 0.05071 D2 1.87842 -0.00041 0.00000 -0.04143 -0.04213 1.83629 D3 -1.79300 0.00034 0.00000 -0.01003 -0.01133 -1.80433 D4 -1.69066 0.00052 0.00000 -0.04246 -0.04173 -1.73239 D5 0.06981 -0.00019 0.00000 -0.01675 -0.01661 0.05320 D6 2.68157 0.00057 0.00000 0.01465 0.01419 2.69576 D7 1.93911 -0.00007 0.00000 -0.07342 -0.07270 1.86642 D8 -2.58361 -0.00078 0.00000 -0.04771 -0.04758 -2.63118 D9 0.02816 -0.00002 0.00000 -0.01631 -0.01678 0.01138 D10 -1.19711 0.00026 0.00000 0.06994 0.06962 -1.12749 D11 3.02536 0.00051 0.00000 0.07536 0.07532 3.10067 D12 0.90268 0.00063 0.00000 0.06415 0.06406 0.96674 D13 1.03398 0.00005 0.00000 0.07716 0.07684 1.11081 D14 -1.02674 0.00029 0.00000 0.08257 0.08253 -0.94421 D15 3.13376 0.00041 0.00000 0.07136 0.07128 -3.07814 D16 -3.13215 -0.00023 0.00000 0.07283 0.07240 -3.05976 D17 1.09032 0.00002 0.00000 0.07825 0.07809 1.16841 D18 -1.03236 0.00014 0.00000 0.06704 0.06684 -0.96553 D19 3.13179 -0.00016 0.00000 0.01568 0.01575 -3.13565 D20 -0.01415 -0.00005 0.00000 0.00986 0.01016 -0.00400 D21 -1.20732 0.00007 0.00000 0.01783 0.01770 -1.18962 D22 1.92993 0.00017 0.00000 0.01202 0.01211 1.94204 D23 0.45068 -0.00070 0.00000 -0.01870 -0.01854 0.43214 D24 -2.69526 -0.00060 0.00000 -0.02452 -0.02413 -2.71939 D25 1.00934 -0.00037 0.00000 0.07115 0.07075 1.08009 D26 3.05088 -0.00001 0.00000 0.06989 0.06963 3.12051 D27 -1.11273 0.00071 0.00000 0.07224 0.07244 -1.04030 D28 -1.21777 -0.00011 0.00000 0.06312 0.06291 -1.15485 D29 0.82377 0.00025 0.00000 0.06185 0.06179 0.88556 D30 2.94334 0.00097 0.00000 0.06421 0.06460 3.00794 D31 2.96638 0.00024 0.00000 0.05838 0.05850 3.02488 D32 -1.27527 0.00060 0.00000 0.05712 0.05738 -1.21789 D33 0.84430 0.00132 0.00000 0.05947 0.06019 0.90449 D34 3.13523 -0.00053 0.00000 -0.05768 -0.05692 3.07831 D35 -0.03359 0.00014 0.00000 0.01795 0.01836 -0.01524 D36 1.17381 -0.00001 0.00000 -0.04156 -0.03960 1.13421 D37 -1.99501 0.00066 0.00000 0.03407 0.03568 -1.95933 D38 -0.49538 0.00022 0.00000 -0.03053 -0.03016 -0.52554 D39 2.61898 0.00089 0.00000 0.04510 0.04512 2.66410 D40 -1.27458 0.00003 0.00000 -0.06165 -0.06098 -1.33557 D41 -3.05659 0.00030 0.00000 -0.04593 -0.04527 -3.10186 D42 0.45451 -0.00002 0.00000 -0.04948 -0.04898 0.40553 D43 0.89487 -0.00045 0.00000 -0.09502 -0.09474 0.80013 D44 -0.88714 -0.00018 0.00000 -0.07930 -0.07903 -0.96617 D45 2.62396 -0.00050 0.00000 -0.08286 -0.08274 2.54122 D46 2.91286 -0.00017 0.00000 -0.09802 -0.09811 2.81475 D47 1.13086 0.00010 0.00000 -0.08231 -0.08240 1.04846 D48 -1.64123 -0.00022 0.00000 -0.08586 -0.08611 -1.72734 D49 0.13950 -0.00066 0.00000 0.07345 0.07314 0.21264 D50 2.30597 -0.00045 0.00000 0.08424 0.08329 2.38926 D51 -1.94628 -0.00043 0.00000 0.09275 0.09192 -1.85436 D52 -2.03056 -0.00012 0.00000 0.10772 0.10851 -1.92205 D53 0.13591 0.00009 0.00000 0.11851 0.11866 0.25457 D54 2.16684 0.00011 0.00000 0.12702 0.12729 2.29413 D55 2.22585 -0.00046 0.00000 0.09832 0.10012 2.32597 D56 -1.89086 -0.00026 0.00000 0.10911 0.11027 -1.78059 D57 0.14007 -0.00024 0.00000 0.11762 0.11890 0.25897 D58 -0.24642 -0.00063 0.00000 -0.09593 -0.09349 -0.33991 D59 -2.39994 -0.00021 0.00000 -0.10479 -0.10298 -2.50291 D60 1.81485 -0.00050 0.00000 -0.10661 -0.10468 1.71017 D61 1.16623 -0.00012 0.00000 -0.04362 -0.04404 1.12219 D62 -1.79779 -0.00030 0.00000 -0.04954 -0.05007 -1.84786 D63 -0.56183 0.00025 0.00000 -0.01189 -0.01149 -0.57332 D64 2.75733 0.00007 0.00000 -0.01781 -0.01752 2.73981 D65 2.96508 -0.00002 0.00000 -0.01850 -0.01828 2.94680 D66 0.00106 -0.00020 0.00000 -0.02442 -0.02432 -0.02326 D67 1.10416 0.00066 0.00000 -0.05043 -0.05065 1.05351 D68 -1.05846 0.00050 0.00000 -0.06047 -0.06030 -1.11876 D69 -3.07515 0.00045 0.00000 -0.06606 -0.06601 -3.14117 D70 2.87632 -0.00001 0.00000 -0.04678 -0.04726 2.82906 D71 0.71369 -0.00017 0.00000 -0.05682 -0.05690 0.65679 D72 -1.30300 -0.00022 0.00000 -0.06241 -0.06262 -1.36562 D73 -0.66892 0.00016 0.00000 -0.05162 -0.05165 -0.72057 D74 -2.83154 -0.00001 0.00000 -0.06166 -0.06129 -2.89283 D75 1.43495 -0.00005 0.00000 -0.06725 -0.06701 1.36794 D76 1.79681 0.00083 0.00000 -0.00070 -0.00027 1.79654 D77 -1.14383 0.00001 0.00000 -0.02934 -0.02888 -1.17271 D78 -2.72855 0.00008 0.00000 0.01461 0.01408 -2.71447 D79 0.61400 -0.00074 0.00000 -0.01404 -0.01453 0.59947 D80 -0.00339 0.00034 0.00000 0.00441 0.00423 0.00083 D81 -2.94403 -0.00048 0.00000 -0.02424 -0.02438 -2.96841 D82 0.28475 -0.00001 0.00000 -0.11562 -0.11489 0.16986 D83 0.01464 0.00023 0.00000 0.04066 0.04045 0.05509 D84 2.97927 0.00044 0.00000 0.04636 0.04627 3.02554 D85 -2.92718 -0.00051 0.00000 0.01239 0.01219 -2.91499 D86 0.03745 -0.00030 0.00000 0.01809 0.01801 0.05547 D87 -0.00703 0.00014 0.00000 0.00150 0.00143 -0.00560 D88 3.13113 0.00022 0.00000 -0.00309 -0.00296 3.12817 D89 -0.65052 0.00041 0.00000 0.04206 0.04337 -0.60715 D90 2.51964 -0.00026 0.00000 -0.03695 -0.03618 2.48346 D91 0.02472 -0.00018 0.00000 -0.01191 -0.01205 0.01268 D92 -3.13831 0.00032 0.00000 0.04713 0.04805 -3.09025 Item Value Threshold Converged? Maximum Force 0.006986 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.225232 0.001800 NO RMS Displacement 0.053200 0.001200 NO Predicted change in Energy=-9.823187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391292 0.704987 -1.055545 2 6 0 0.408112 -0.700860 -1.026464 3 6 0 -2.253963 -0.707624 -0.754658 4 6 0 -1.269052 -1.329666 0.177945 5 6 0 -1.231274 1.379862 0.199780 6 6 0 -2.332415 0.801347 -0.613732 7 1 0 -1.986700 -0.972438 -1.810864 8 1 0 -3.262241 -1.168304 -0.558546 9 1 0 -2.370683 1.281919 -1.624354 10 1 0 -3.291143 1.065353 -0.089386 11 1 0 -1.057846 2.459981 0.087689 12 1 0 -1.141938 -2.423278 0.091752 13 6 0 -0.837289 0.715663 1.352782 14 1 0 -0.345816 1.255500 2.175212 15 6 0 -0.889260 -0.681173 1.354360 16 1 0 -0.484196 -1.253574 2.205606 17 1 0 -0.000829 1.334232 -1.856783 18 1 0 0.072618 -1.368123 -1.823341 19 6 0 1.511186 1.173335 -0.192159 20 6 0 1.529509 -1.108037 -0.131393 21 8 0 1.947102 2.264776 0.140040 22 8 0 1.943305 -2.182047 0.280061 23 8 0 2.176958 0.049237 0.343874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406249 0.000000 3 C 3.013864 2.675923 0.000000 4 C 2.901389 2.158443 1.492225 0.000000 5 C 2.159634 2.919018 2.512855 2.709879 0.000000 6 C 2.760990 3.152374 1.517567 2.509723 1.486268 7 H 3.006511 2.534593 1.121217 2.144293 3.185384 8 H 4.135763 3.729469 1.125749 2.131023 3.345599 9 H 2.878351 3.465629 2.174460 3.358906 2.152978 10 H 3.824089 4.205010 2.159115 3.145860 2.103710 11 H 2.546957 3.658044 3.489121 3.796600 1.099681 12 H 3.667850 2.572894 2.212799 1.104343 3.805722 13 C 2.703621 3.036177 2.911016 2.397922 1.387731 14 H 3.359194 3.827072 4.009866 3.394779 2.168371 15 C 3.060866 2.711436 2.512185 1.395971 2.387026 16 H 3.903531 3.398233 3.491891 2.175591 3.393589 17 H 1.091646 2.235679 3.234264 3.583973 2.396984 18 H 2.233573 1.092158 2.644111 2.409710 3.653023 19 C 1.489614 2.329259 4.246265 3.759218 2.778013 20 C 2.331663 1.491468 3.855315 2.824315 3.731118 21 O 2.506573 3.538958 5.223466 4.823391 3.299805 22 O 3.539429 2.501548 4.567453 3.325089 4.771959 23 O 2.361564 2.359934 4.627382 3.715358 3.661607 6 7 8 9 10 6 C 0.000000 7 H 2.167709 0.000000 8 H 2.178795 1.798241 0.000000 9 H 1.119719 2.294418 2.816810 0.000000 10 H 1.124187 2.969453 2.282580 1.802852 0.000000 11 H 2.206260 4.030977 4.294348 2.458142 2.638932 12 H 3.509010 2.537421 2.548241 4.264190 4.101517 13 C 2.471825 3.765566 3.617029 3.396363 2.867671 14 H 3.454134 4.852320 4.674804 4.305519 3.720150 15 C 2.855512 3.362715 3.086672 3.862782 3.302090 16 H 3.948073 4.297510 3.919865 4.965497 4.303878 17 H 2.695447 3.044095 4.311022 2.381799 3.744617 18 H 3.457447 2.097025 3.572243 3.609992 4.499255 19 C 3.884504 4.411322 5.329458 4.139068 4.804643 20 C 4.335073 3.899069 4.811129 4.811686 5.288107 21 O 4.585200 5.455308 6.277844 4.766798 5.378705 22 O 5.289734 4.613031 5.369231 5.851184 6.171025 23 O 4.670880 4.798204 5.646384 5.106316 5.578560 11 12 13 14 15 11 H 0.000000 12 H 4.883984 0.000000 13 C 2.166045 3.396462 0.000000 14 H 2.513068 4.302095 1.099710 0.000000 15 C 3.391124 2.166322 1.397804 2.172518 0.000000 16 H 4.313367 2.503839 2.174828 2.513071 1.102878 17 H 2.483056 4.383811 3.373959 4.047493 3.893919 18 H 4.425422 2.501215 3.906130 4.800720 3.390412 19 C 2.886814 4.478314 2.848094 3.009926 3.404859 20 C 4.412839 2.986014 3.336224 3.797839 2.870561 21 O 3.011736 5.614477 3.409300 3.227698 4.265928 22 O 5.531034 3.100383 4.156820 4.544051 3.380853 23 O 4.042433 4.146319 3.247722 3.342642 3.310026 16 17 18 19 20 16 H 0.000000 17 H 4.840805 0.000000 18 H 4.068855 2.703560 0.000000 19 C 3.952305 2.254563 3.345033 0.000000 20 C 3.088326 3.359104 2.247857 2.282255 0.000000 21 O 4.749375 2.940689 4.535032 1.221320 3.409388 22 O 3.234586 4.550822 2.930228 3.415891 1.222301 23 O 3.499300 3.352142 3.336761 1.412154 1.408670 21 22 23 21 O 0.000000 22 O 4.449029 0.000000 23 O 2.236738 2.244392 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262178 -0.696084 -1.051491 2 6 0 -0.279574 0.710057 -1.051220 3 6 0 2.354927 0.723101 -0.582389 4 6 0 1.304079 1.362918 0.262056 5 6 0 1.261815 -1.345677 0.333967 6 6 0 2.421031 -0.782795 -0.406558 7 1 0 2.167229 0.967099 -1.660518 8 1 0 3.346335 1.187895 -0.320881 9 1 0 2.533813 -1.283038 -1.401951 10 1 0 3.337827 -1.036142 0.192689 11 1 0 1.096019 -2.427845 0.230418 12 1 0 1.184923 2.454588 0.145294 13 6 0 0.783915 -0.659184 1.441277 14 1 0 0.232059 -1.183001 2.235274 15 6 0 0.837154 0.737434 1.419418 16 1 0 0.370543 1.326237 2.226837 17 1 0 0.187746 -1.340746 -1.808901 18 1 0 0.114974 1.361720 -1.833829 19 6 0 -1.443682 -1.147851 -0.264787 20 6 0 -1.463975 1.134267 -0.250147 21 8 0 -1.904287 -2.232740 0.055340 22 8 0 -1.906043 2.215974 0.108329 23 8 0 -2.146237 -0.013719 0.198182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551905 0.8745694 0.6608290 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8290389724 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501405142180E-01 A.U. after 15 cycles Convg = 0.4910D-08 -V/T = 0.9989 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 0.000969920 0.001897687 0.001531892 2 6 0.003747314 -0.001833797 0.000345258 3 6 0.000886336 -0.003514678 0.001189468 4 6 0.000070597 -0.000241750 0.002509234 5 6 -0.000735992 0.003817837 -0.002733433 6 6 -0.003313866 0.000659870 -0.001832431 7 1 -0.001668737 -0.001066337 -0.001982991 8 1 0.000160329 0.001488403 0.000710225 9 1 0.000438314 0.000280372 -0.001292249 10 1 -0.002439058 0.001126193 -0.000128277 11 1 0.000761538 0.001952991 0.000418198 12 1 0.000099446 0.001361228 -0.000103883 13 6 0.002303667 -0.003500560 0.005250410 14 1 -0.000107091 0.000164912 0.001053012 15 6 -0.000248133 -0.002745172 -0.001634242 16 1 -0.000162175 0.000771529 -0.001516250 17 1 -0.000000214 -0.000056731 -0.000821416 18 1 -0.000154050 -0.000586870 -0.000335205 19 6 0.001062832 -0.000846781 0.000915666 20 6 -0.002547345 -0.001464182 0.002778717 21 8 -0.000298026 -0.001850198 -0.001213717 22 8 0.001406280 0.004435813 -0.002315025 23 8 -0.000231886 -0.000249781 -0.000792961 ------------------------------------------------------------------- Cartesian Forces: Max 0.005250410 RMS 0.001790927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006443949 RMS 0.001057157 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.05519 0.00138 0.00376 0.00974 0.01056 Eigenvalues --- 0.01627 0.01671 0.02126 0.02478 0.02572 Eigenvalues --- 0.02725 0.03405 0.03439 0.03537 0.03856 Eigenvalues --- 0.04259 0.04338 0.04754 0.05053 0.05196 Eigenvalues --- 0.05363 0.06367 0.07258 0.07345 0.07377 Eigenvalues --- 0.07676 0.08356 0.08644 0.09687 0.10271 Eigenvalues --- 0.10582 0.12455 0.13454 0.14492 0.15618 Eigenvalues --- 0.15869 0.16479 0.20058 0.22819 0.25275 Eigenvalues --- 0.26296 0.27958 0.30014 0.30609 0.31467 Eigenvalues --- 0.31509 0.31651 0.31671 0.31755 0.31782 Eigenvalues --- 0.32172 0.34353 0.34381 0.36315 0.40419 Eigenvalues --- 0.44773 0.46785 0.48106 0.53667 0.61456 Eigenvalues --- 0.68552 0.92866 1.018621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D8 D39 1 0.54987 0.50777 0.17273 -0.15375 0.14872 D78 D24 D6 D38 D63 1 -0.14699 -0.14105 0.14043 0.12756 0.12486 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08963 -0.11617 0.00019 -0.05519 2 R2 -0.40176 0.50777 -0.00128 0.00138 3 R3 0.01560 -0.00996 0.00186 0.00376 4 R4 0.01151 0.01398 0.00100 0.00974 5 R5 -0.36415 0.54987 0.00071 0.01056 6 R6 0.01537 -0.01259 0.00051 0.01627 7 R7 0.01350 0.00276 -0.00062 0.01671 8 R8 0.02511 0.00206 0.00003 0.02126 9 R9 0.00232 -0.01462 0.00027 0.02478 10 R10 -0.00118 0.00027 0.00014 0.02572 11 R11 0.00474 -0.00218 0.00007 0.02725 12 R12 0.00734 -0.00141 0.00055 0.03405 13 R13 0.06196 -0.09675 -0.00024 0.03439 14 R14 0.02260 -0.02568 -0.00015 0.03537 15 R15 0.00966 -0.00444 -0.00081 0.03856 16 R16 0.05453 -0.08209 -0.00024 0.04259 17 R17 -0.00044 -0.00563 -0.00037 0.04338 18 R18 -0.00267 -0.00416 -0.00064 0.04754 19 R19 0.10428 0.09448 0.00138 0.05053 20 R20 -0.00324 0.00476 0.00007 0.05196 21 R21 -0.03369 0.08846 -0.00008 0.05363 22 R22 -0.00481 0.00438 0.00047 0.06367 23 R23 -0.00060 -0.00191 -0.00064 0.07258 24 R24 -0.01321 -0.00380 0.00054 0.07345 25 R25 0.00294 0.00259 -0.00115 0.07377 26 R26 -0.00957 0.00551 0.00050 0.07676 27 A1 0.04206 -0.01937 0.00036 0.08356 28 A2 -0.07402 0.04114 -0.00074 0.08644 29 A3 -0.01916 0.02231 0.00016 0.09687 30 A4 0.06529 -0.05095 -0.00051 0.10271 31 A5 0.07378 -0.06656 0.00016 0.10582 32 A6 0.01170 -0.00185 -0.00057 0.12455 33 A7 -0.01768 -0.01360 0.00074 0.13454 34 A8 -0.07351 0.04141 -0.00036 0.14492 35 A9 -0.01839 0.01734 -0.00024 0.15618 36 A10 0.09990 -0.05919 0.00001 0.15869 37 A11 0.07958 -0.07854 -0.00096 0.16479 38 A12 0.01151 0.01618 -0.00026 0.20058 39 A13 -0.01538 0.01474 0.00020 0.22819 40 A14 -0.02789 0.02149 0.00041 0.25275 41 A15 -0.00009 -0.01613 0.00267 0.26296 42 A16 0.00669 0.00508 0.00039 0.27958 43 A17 -0.01106 -0.02222 0.00240 0.30014 44 A18 0.05164 -0.00413 -0.00283 0.30609 45 A19 0.07119 -0.06970 -0.00002 0.31467 46 A20 0.04383 -0.03386 0.00027 0.31509 47 A21 0.05508 -0.03349 0.00105 0.31651 48 A22 -0.00474 0.00987 0.00099 0.31671 49 A23 -0.03963 0.02400 -0.00027 0.31755 50 A24 -0.01815 0.01624 0.00023 0.31782 51 A25 0.03995 -0.04990 0.00429 0.32172 52 A26 0.06714 -0.04585 0.00080 0.34353 53 A27 0.05007 -0.03231 -0.00104 0.34381 54 A28 -0.00930 0.00573 0.00173 0.36315 55 A29 -0.03455 0.03132 -0.00186 0.40419 56 A30 -0.02134 0.01583 0.00255 0.44773 57 A31 -0.00619 0.02250 0.00781 0.46785 58 A32 -0.00349 0.00453 0.00343 0.48106 59 A33 0.00632 -0.01669 0.00056 0.53667 60 A34 -0.00948 0.00575 0.00381 0.61456 61 A35 0.00895 -0.01530 -0.00019 0.68552 62 A36 0.00541 -0.00354 -0.00368 0.92866 63 A37 0.01732 -0.03696 -0.00382 1.01862 64 A38 -0.00358 0.00943 0.000001000.00000 65 A39 -0.02033 0.01610 0.000001000.00000 66 A40 0.03083 -0.03018 0.000001000.00000 67 A41 -0.01004 0.01390 0.000001000.00000 68 A42 -0.00768 0.01107 0.000001000.00000 69 A43 0.02480 -0.03178 0.000001000.00000 70 A44 -0.01138 0.00173 0.000001000.00000 71 A45 0.01539 -0.02077 0.000001000.00000 72 A46 -0.00399 0.01892 0.000001000.00000 73 A47 0.00301 0.00305 0.000001000.00000 74 A48 0.01298 -0.01526 0.000001000.00000 75 A49 -0.01519 0.01143 0.000001000.00000 76 A50 -0.04672 0.03948 0.000001000.00000 77 A51 0.00914 -0.00371 0.000001000.00000 78 D1 -0.01659 -0.01030 0.000001000.00000 79 D2 0.06675 -0.08042 0.000001000.00000 80 D3 -0.09122 0.07643 0.000001000.00000 81 D4 -0.10241 0.05371 0.000001000.00000 82 D5 -0.01907 -0.01641 0.000001000.00000 83 D6 -0.17704 0.14043 0.000001000.00000 84 D7 0.07518 -0.08363 0.000001000.00000 85 D8 0.15853 -0.15375 0.000001000.00000 86 D9 0.00055 0.00310 0.000001000.00000 87 D10 0.02450 -0.00782 0.000001000.00000 88 D11 0.01218 0.00595 0.000001000.00000 89 D12 0.00757 0.00737 0.000001000.00000 90 D13 -0.01975 0.01188 0.000001000.00000 91 D14 -0.03207 0.02566 0.000001000.00000 92 D15 -0.03668 0.02708 0.000001000.00000 93 D16 0.00491 -0.00048 0.000001000.00000 94 D17 -0.00741 0.01330 0.000001000.00000 95 D18 -0.01202 0.01472 0.000001000.00000 96 D19 -0.00101 0.01729 0.000001000.00000 97 D20 0.00149 0.00005 0.000001000.00000 98 D21 0.06746 -0.02313 0.000001000.00000 99 D22 0.06996 -0.04037 0.000001000.00000 100 D23 0.19099 -0.12381 0.000001000.00000 101 D24 0.19349 -0.14105 0.000001000.00000 102 D25 0.00936 0.00726 0.000001000.00000 103 D26 0.02424 -0.00081 0.000001000.00000 104 D27 0.03040 -0.00089 0.000001000.00000 105 D28 0.05390 -0.01134 0.000001000.00000 106 D29 0.06878 -0.01940 0.000001000.00000 107 D30 0.07494 -0.01948 0.000001000.00000 108 D31 0.01555 -0.00921 0.000001000.00000 109 D32 0.03043 -0.01727 0.000001000.00000 110 D33 0.03658 -0.01735 0.000001000.00000 111 D34 0.01898 -0.02630 0.000001000.00000 112 D35 -0.00263 -0.00514 0.000001000.00000 113 D36 0.01219 0.01449 0.000001000.00000 114 D37 -0.00943 0.03565 0.000001000.00000 115 D38 -0.15567 0.12756 0.000001000.00000 116 D39 -0.17729 0.14872 0.000001000.00000 117 D40 0.06473 -0.03935 0.000001000.00000 118 D41 -0.01997 0.03268 0.000001000.00000 119 D42 0.16724 -0.11788 0.000001000.00000 120 D43 0.04251 -0.00709 0.000001000.00000 121 D44 -0.04218 0.06493 0.000001000.00000 122 D45 0.14502 -0.08562 0.000001000.00000 123 D46 0.08890 -0.00940 0.000001000.00000 124 D47 0.00421 0.06263 0.000001000.00000 125 D48 0.19142 -0.08793 0.000001000.00000 126 D49 -0.05944 0.00921 0.000001000.00000 127 D50 -0.07935 0.03722 0.000001000.00000 128 D51 -0.07112 0.02578 0.000001000.00000 129 D52 -0.01784 -0.03226 0.000001000.00000 130 D53 -0.03776 -0.00426 0.000001000.00000 131 D54 -0.02952 -0.01570 0.000001000.00000 132 D55 -0.07801 -0.01733 0.000001000.00000 133 D56 -0.09792 0.01068 0.000001000.00000 134 D57 -0.08969 -0.00076 0.000001000.00000 135 D58 0.06535 -0.04069 0.000001000.00000 136 D59 0.09164 -0.03406 0.000001000.00000 137 D60 0.05975 -0.02587 0.000001000.00000 138 D61 -0.02746 0.02663 0.000001000.00000 139 D62 -0.07642 0.07450 0.000001000.00000 140 D63 -0.13765 0.12486 0.000001000.00000 141 D64 -0.18661 0.17273 0.000001000.00000 142 D65 0.05354 -0.02971 0.000001000.00000 143 D66 0.00458 0.01815 0.000001000.00000 144 D67 -0.00992 0.04766 0.000001000.00000 145 D68 0.00686 0.02012 0.000001000.00000 146 D69 0.00027 0.02998 0.000001000.00000 147 D70 0.08555 -0.02966 0.000001000.00000 148 D71 0.10233 -0.05720 0.000001000.00000 149 D72 0.09574 -0.04734 0.000001000.00000 150 D73 -0.08330 0.10693 0.000001000.00000 151 D74 -0.06653 0.07939 0.000001000.00000 152 D75 -0.07312 0.08925 0.000001000.00000 153 D76 0.10457 -0.07753 0.000001000.00000 154 D77 0.05639 -0.04418 0.000001000.00000 155 D78 0.17203 -0.14699 0.000001000.00000 156 D79 0.12385 -0.11364 0.000001000.00000 157 D80 -0.00171 -0.00648 0.000001000.00000 158 D81 -0.04988 0.02687 0.000001000.00000 159 D82 0.14773 -0.05788 0.000001000.00000 160 D83 -0.01629 0.00084 0.000001000.00000 161 D84 0.02925 -0.04256 0.000001000.00000 162 D85 -0.06072 0.02998 0.000001000.00000 163 D86 -0.01518 -0.01342 0.000001000.00000 164 D87 -0.00314 -0.00337 0.000001000.00000 165 D88 -0.00124 -0.01700 0.000001000.00000 166 D89 0.02577 -0.06528 0.000001000.00000 167 D90 0.04932 -0.08829 0.000001000.00000 168 D91 0.00379 0.00494 0.000001000.00000 169 D92 -0.01401 0.02207 0.000001000.00000 RFO step: Lambda0=6.394479927D-07 Lambda=-1.81564267D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03849529 RMS(Int)= 0.00120526 Iteration 2 RMS(Cart)= 0.00132886 RMS(Int)= 0.00035564 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00035563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65742 0.00151 0.00000 0.00428 0.00427 2.66170 R2 4.08112 0.00155 0.00000 0.00471 0.00492 4.08603 R3 2.06291 0.00057 0.00000 0.00210 0.00210 2.06501 R4 2.81496 -0.00062 0.00000 -0.00128 -0.00129 2.81367 R5 4.07887 0.00138 0.00000 0.00490 0.00548 4.08434 R6 2.06388 0.00065 0.00000 0.00168 0.00168 2.06556 R7 2.81847 -0.00158 0.00000 -0.00323 -0.00306 2.81541 R8 2.81990 0.00120 0.00000 -0.00102 -0.00105 2.81885 R9 2.86779 0.00342 0.00000 0.00897 0.00891 2.87670 R10 2.11879 0.00172 0.00000 0.00325 0.00325 2.12204 R11 2.12736 -0.00117 0.00000 -0.00087 -0.00028 2.12707 R12 2.08691 -0.00133 0.00000 -0.00343 -0.00343 2.08348 R13 2.63800 -0.00237 0.00000 -0.00598 -0.00607 2.63193 R14 2.80864 0.00492 0.00000 0.00896 0.00917 2.81781 R15 2.07810 0.00200 0.00000 0.00458 0.00458 2.08267 R16 2.62243 0.00644 0.00000 0.01044 0.01048 2.63291 R17 2.11596 0.00127 0.00000 0.00375 0.00375 2.11971 R18 2.12441 0.00228 0.00000 0.00433 0.00433 2.12874 R19 10.14638 0.00074 0.00000 0.14266 0.14205 10.28843 R20 2.07815 0.00082 0.00000 0.00143 0.00143 2.07958 R21 2.64147 0.00029 0.00000 -0.00136 -0.00142 2.64004 R22 2.08414 -0.00163 0.00000 -0.00406 -0.00406 2.08008 R23 2.30796 -0.00209 0.00000 -0.00145 -0.00145 2.30651 R24 2.66858 -0.00170 0.00000 -0.00531 -0.00520 2.66338 R25 2.30981 -0.00461 0.00000 -0.00353 -0.00316 2.30665 R26 2.66200 -0.00148 0.00000 -0.00019 -0.00011 2.66189 A1 1.88533 0.00020 0.00000 0.00051 0.00051 1.88584 A2 2.20897 0.00016 0.00000 -0.00813 -0.00825 2.20071 A3 1.86852 -0.00078 0.00000 -0.00054 -0.00066 1.86786 A4 1.54743 -0.00033 0.00000 0.00281 0.00264 1.55007 A5 1.70085 0.00106 0.00000 0.02316 0.02343 1.72427 A6 2.11091 0.00028 0.00000 -0.00279 -0.00293 2.10797 A7 1.86867 0.00009 0.00000 -0.00018 -0.00059 1.86807 A8 2.20436 0.00019 0.00000 -0.00141 -0.00161 2.20275 A9 1.86955 -0.00058 0.00000 -0.00272 -0.00248 1.86707 A10 1.56126 -0.00019 0.00000 -0.01242 -0.01224 1.54901 A11 1.74145 0.00055 0.00000 0.02024 0.02056 1.76200 A12 2.09676 0.00022 0.00000 0.00183 0.00170 2.09845 A13 1.97206 0.00089 0.00000 0.00996 0.00868 1.98074 A14 1.91023 0.00015 0.00000 0.00771 0.00753 1.91776 A15 1.88777 -0.00024 0.00000 -0.00680 -0.00591 1.88186 A16 1.91203 -0.00014 0.00000 0.00417 0.00455 1.91658 A17 1.92242 -0.00049 0.00000 -0.01459 -0.01396 1.90847 A18 1.85558 -0.00024 0.00000 -0.00116 -0.00178 1.85380 A19 1.61349 0.00068 0.00000 0.02860 0.02809 1.64158 A20 1.72693 -0.00008 0.00000 -0.00811 -0.00820 1.71873 A21 1.69462 -0.00036 0.00000 -0.00981 -0.00926 1.68536 A22 2.02639 -0.00033 0.00000 -0.00074 -0.00046 2.02594 A23 2.10901 0.00078 0.00000 -0.00539 -0.00569 2.10332 A24 2.08804 -0.00052 0.00000 0.00235 0.00232 2.09037 A25 1.68790 0.00084 0.00000 -0.01530 -0.01581 1.67210 A26 1.70036 0.00011 0.00000 0.00517 0.00518 1.70554 A27 1.69117 -0.00109 0.00000 -0.00082 -0.00036 1.69080 A28 2.03015 0.00032 0.00000 0.00277 0.00305 2.03320 A29 2.07010 -0.00052 0.00000 0.01071 0.01048 2.08057 A30 2.10601 0.00028 0.00000 -0.00903 -0.00910 2.09691 A31 1.98184 -0.00183 0.00000 -0.00119 -0.00281 1.97902 A32 1.92273 0.00047 0.00000 -0.00277 -0.00224 1.92049 A33 1.89749 0.00057 0.00000 0.00448 0.00486 1.90235 A34 1.93081 0.00070 0.00000 -0.00402 -0.00369 1.92712 A35 1.85994 0.00067 0.00000 0.00935 0.00998 1.86991 A36 1.86611 -0.00052 0.00000 -0.00557 -0.00579 1.86032 A37 0.70150 -0.00024 0.00000 -0.01257 -0.01224 0.68926 A38 2.10981 0.00089 0.00000 -0.00088 -0.00074 2.10908 A39 2.05858 -0.00107 0.00000 0.00205 0.00171 2.06029 A40 2.10171 0.00014 0.00000 -0.00038 -0.00018 2.10153 A41 2.06393 0.00163 0.00000 0.00185 0.00141 2.06534 A42 2.10513 -0.00091 0.00000 -0.00021 0.00001 2.10514 A43 2.10118 -0.00071 0.00000 -0.00125 -0.00101 2.10017 A44 2.35599 -0.00037 0.00000 -0.00294 -0.00297 2.35302 A45 1.90094 0.00064 0.00000 0.00168 0.00167 1.90260 A46 2.02622 -0.00026 0.00000 0.00136 0.00134 2.02756 A47 2.34122 0.00097 0.00000 0.00997 0.00964 2.35086 A48 1.90050 0.00087 0.00000 0.00254 0.00223 1.90273 A49 2.04058 -0.00180 0.00000 -0.01079 -0.01099 2.02959 A50 0.99239 -0.00059 0.00000 -0.02880 -0.02987 0.96251 A51 1.88515 -0.00015 0.00000 -0.00086 -0.00072 1.88442 D1 0.05071 -0.00028 0.00000 -0.00353 -0.00365 0.04705 D2 1.83629 -0.00037 0.00000 -0.02085 -0.02111 1.81518 D3 -1.80433 -0.00069 0.00000 -0.02508 -0.02551 -1.82984 D4 -1.73239 -0.00008 0.00000 -0.00371 -0.00354 -1.73593 D5 0.05320 -0.00017 0.00000 -0.02103 -0.02100 0.03219 D6 2.69576 -0.00049 0.00000 -0.02527 -0.02540 2.67036 D7 1.86642 0.00068 0.00000 0.02249 0.02266 1.88908 D8 -2.63118 0.00059 0.00000 0.00517 0.00520 -2.62598 D9 0.01138 0.00026 0.00000 0.00093 0.00081 0.01219 D10 -1.12749 0.00003 0.00000 -0.00923 -0.00890 -1.13639 D11 3.10067 -0.00049 0.00000 -0.00992 -0.00975 3.09092 D12 0.96674 -0.00056 0.00000 -0.00156 -0.00143 0.96531 D13 1.11081 0.00012 0.00000 -0.01675 -0.01662 1.09420 D14 -0.94421 -0.00041 0.00000 -0.01744 -0.01747 -0.96168 D15 -3.07814 -0.00047 0.00000 -0.00908 -0.00915 -3.08729 D16 -3.05976 0.00040 0.00000 -0.01798 -0.01777 -3.07753 D17 1.16841 -0.00012 0.00000 -0.01867 -0.01863 1.14978 D18 -0.96553 -0.00018 0.00000 -0.01032 -0.01031 -0.97583 D19 -3.13565 -0.00069 0.00000 -0.02129 -0.02134 3.12619 D20 -0.00400 -0.00021 0.00000 -0.00747 -0.00745 -0.01145 D21 -1.18962 -0.00027 0.00000 -0.01205 -0.01190 -1.20152 D22 1.94204 0.00021 0.00000 0.00177 0.00199 1.94402 D23 0.43214 0.00003 0.00000 0.00487 0.00491 0.43706 D24 -2.71939 0.00051 0.00000 0.01869 0.01880 -2.70059 D25 1.08009 0.00036 0.00000 -0.00510 -0.00547 1.07463 D26 3.12051 0.00014 0.00000 -0.00122 -0.00145 3.11906 D27 -1.04030 -0.00051 0.00000 -0.00331 -0.00331 -1.04360 D28 -1.15485 0.00020 0.00000 0.00120 0.00099 -1.15386 D29 0.88556 -0.00001 0.00000 0.00508 0.00501 0.89057 D30 3.00794 -0.00066 0.00000 0.00300 0.00316 3.01109 D31 3.02488 -0.00003 0.00000 -0.00008 -0.00009 3.02479 D32 -1.21789 -0.00025 0.00000 0.00380 0.00392 -1.21397 D33 0.90449 -0.00090 0.00000 0.00171 0.00207 0.90655 D34 3.07831 0.00078 0.00000 0.05222 0.05247 3.13078 D35 -0.01524 -0.00025 0.00000 0.00589 0.00607 -0.00917 D36 1.13421 0.00064 0.00000 0.04518 0.04564 1.17985 D37 -1.95933 -0.00038 0.00000 -0.00114 -0.00076 -1.96009 D38 -0.52554 0.00049 0.00000 0.04730 0.04736 -0.47818 D39 2.66410 -0.00053 0.00000 0.00097 0.00096 2.66506 D40 -1.33557 0.00018 0.00000 0.06554 0.06563 -1.26994 D41 -3.10186 -0.00002 0.00000 0.06022 0.06056 -3.04130 D42 0.40553 0.00029 0.00000 0.07077 0.07103 0.47656 D43 0.80013 0.00073 0.00000 0.08334 0.08322 0.88335 D44 -0.96617 0.00052 0.00000 0.07802 0.07816 -0.88801 D45 2.54122 0.00084 0.00000 0.08857 0.08862 2.62985 D46 2.81475 0.00038 0.00000 0.08234 0.08185 2.89660 D47 1.04846 0.00018 0.00000 0.07702 0.07678 1.12524 D48 -1.72734 0.00050 0.00000 0.08757 0.08725 -1.64009 D49 0.21264 -0.00008 0.00000 -0.09697 -0.09712 0.11552 D50 2.38926 -0.00016 0.00000 -0.10534 -0.10581 2.28346 D51 -1.85436 -0.00018 0.00000 -0.11101 -0.11123 -1.96560 D52 -1.92205 -0.00079 0.00000 -0.11677 -0.11636 -2.03842 D53 0.25457 -0.00086 0.00000 -0.12515 -0.12505 0.12952 D54 2.29413 -0.00088 0.00000 -0.13082 -0.13048 2.16365 D55 2.32597 -0.00013 0.00000 -0.10934 -0.10879 2.21719 D56 -1.78059 -0.00020 0.00000 -0.11772 -0.11748 -1.89806 D57 0.25897 -0.00022 0.00000 -0.12338 -0.12290 0.13607 D58 -0.33991 0.00053 0.00000 0.04123 0.04221 -0.29770 D59 -2.50291 -0.00011 0.00000 0.04272 0.04414 -2.45877 D60 1.71017 0.00046 0.00000 0.04621 0.04711 1.75728 D61 1.12219 0.00044 0.00000 0.02305 0.02308 1.14528 D62 -1.84786 0.00047 0.00000 0.02059 0.02043 -1.82743 D63 -0.57332 -0.00030 0.00000 -0.00361 -0.00322 -0.57654 D64 2.73981 -0.00027 0.00000 -0.00607 -0.00587 2.73394 D65 2.94680 -0.00002 0.00000 0.00802 0.00829 2.95509 D66 -0.02326 0.00001 0.00000 0.00556 0.00564 -0.01762 D67 1.05351 -0.00034 0.00000 0.06335 0.06340 1.11691 D68 -1.11876 -0.00014 0.00000 0.07109 0.07134 -1.04742 D69 -3.14117 -0.00026 0.00000 0.07449 0.07451 -3.06666 D70 2.82906 0.00030 0.00000 0.06175 0.06157 2.89063 D71 0.65679 0.00051 0.00000 0.06948 0.06951 0.72630 D72 -1.36562 0.00038 0.00000 0.07288 0.07268 -1.29294 D73 -0.72057 0.00056 0.00000 0.07070 0.07074 -0.64983 D74 -2.89283 0.00076 0.00000 0.07844 0.07868 -2.81415 D75 1.36794 0.00064 0.00000 0.08184 0.08185 1.44979 D76 1.79654 -0.00004 0.00000 0.02253 0.02269 1.81923 D77 -1.17271 0.00016 0.00000 0.01740 0.01744 -1.15527 D78 -2.71447 0.00018 0.00000 0.00677 0.00648 -2.70799 D79 0.59947 0.00038 0.00000 0.00165 0.00122 0.60069 D80 0.00083 0.00045 0.00000 0.01924 0.01912 0.01996 D81 -2.96841 0.00064 0.00000 0.01411 0.01387 -2.95454 D82 0.16986 0.00047 0.00000 0.11180 0.11224 0.28210 D83 0.05509 -0.00029 0.00000 -0.03124 -0.03132 0.02377 D84 3.02554 -0.00034 0.00000 -0.02868 -0.02857 2.99697 D85 -2.91499 -0.00017 0.00000 -0.03629 -0.03649 -2.95148 D86 0.05547 -0.00022 0.00000 -0.03372 -0.03374 0.02172 D87 -0.00560 0.00006 0.00000 0.01117 0.01126 0.00566 D88 3.12817 0.00044 0.00000 0.02203 0.02221 -3.13281 D89 -0.60715 -0.00061 0.00000 -0.03927 -0.03856 -0.64571 D90 2.48346 0.00054 0.00000 0.01022 0.01069 2.49415 D91 0.01268 0.00012 0.00000 -0.01054 -0.01072 0.00196 D92 -3.09025 -0.00078 0.00000 -0.04840 -0.04807 -3.13833 Item Value Threshold Converged? Maximum Force 0.006444 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.195384 0.001800 NO RMS Displacement 0.038642 0.001200 NO Predicted change in Energy=-1.170938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394763 0.714285 -1.034066 2 6 0 0.414688 -0.693953 -1.014988 3 6 0 -2.281923 -0.714992 -0.731511 4 6 0 -1.272134 -1.334924 0.174627 5 6 0 -1.244580 1.378057 0.209809 6 6 0 -2.323829 0.804207 -0.644219 7 1 0 -2.088039 -1.030099 -1.791747 8 1 0 -3.291289 -1.132137 -0.459216 9 1 0 -2.286982 1.249426 -1.673123 10 1 0 -3.306847 1.118582 -0.192779 11 1 0 -1.069851 2.462408 0.118799 12 1 0 -1.136208 -2.424546 0.075529 13 6 0 -0.860865 0.702152 1.366153 14 1 0 -0.398151 1.240501 2.207045 15 6 0 -0.889932 -0.694513 1.350882 16 1 0 -0.468160 -1.268483 2.190093 17 1 0 0.007122 1.341720 -1.840400 18 1 0 0.071588 -1.355451 -1.814646 19 6 0 1.526776 1.177711 -0.185125 20 6 0 1.549475 -1.101104 -0.139694 21 8 0 1.974579 2.268145 0.131378 22 8 0 2.008741 -2.170321 0.228792 23 8 0 2.196493 0.054394 0.340282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408509 0.000000 3 C 3.049430 2.711552 0.000000 4 C 2.904951 2.161341 1.491669 0.000000 5 C 2.162236 2.923444 2.518535 2.713348 0.000000 6 C 2.747873 3.143474 1.522282 2.520407 1.491122 7 H 3.127501 2.641967 1.122935 2.150639 3.242971 8 H 4.162536 3.772950 1.125599 2.125998 3.307216 9 H 2.808296 3.392476 2.178440 3.335111 2.156056 10 H 3.817478 4.220324 2.168570 3.208541 2.117156 11 H 2.555411 3.667689 3.505427 3.803125 1.102103 12 H 3.664333 2.566994 2.210554 1.102530 3.806515 13 C 2.708837 3.040720 2.903084 2.395528 1.393275 14 H 3.377931 3.845038 4.000957 3.395199 2.173549 15 C 3.053380 2.701735 2.504879 1.392759 2.392357 16 H 3.882166 3.373730 3.483082 2.170920 3.395369 17 H 1.092756 2.234140 3.270997 3.586259 2.402381 18 H 2.235521 1.093046 2.668779 2.400671 3.647298 19 C 1.488931 2.329922 4.288012 3.778445 2.806515 20 C 2.330000 1.489849 3.896016 2.848675 3.751684 21 O 2.503709 3.538565 5.268918 4.850270 3.340868 22 O 3.538458 2.503528 4.631410 3.385995 4.814088 23 O 2.360195 2.360425 4.668715 3.740189 3.689186 6 7 8 9 10 6 C 0.000000 7 H 2.176487 0.000000 8 H 2.172471 1.798294 0.000000 9 H 1.121704 2.291263 2.855529 0.000000 10 H 1.126479 2.942621 2.266487 1.802404 0.000000 11 H 2.214562 4.109074 4.264931 2.482683 2.628136 12 H 3.514729 2.517376 2.569172 4.228491 4.163822 13 C 2.488428 3.805125 3.550147 3.401546 2.930275 14 H 3.468183 4.899151 4.594409 4.315491 3.772867 15 C 2.877960 3.379969 3.038829 3.856845 3.392887 16 H 3.971508 4.305332 3.873950 4.957058 4.408436 17 H 2.674528 3.165057 4.348235 2.302045 3.707672 18 H 3.431041 2.184117 3.632630 3.516855 4.490558 19 C 3.895822 4.530181 5.350165 4.094390 4.833990 20 C 4.345945 3.995726 4.851397 4.753399 5.339821 21 O 4.606623 5.575095 6.296037 4.738662 5.414798 22 O 5.327394 4.708109 5.444400 5.810782 6.264988 23 O 4.686658 4.907023 5.671225 5.058009 5.630577 11 12 13 14 15 11 H 0.000000 12 H 4.887595 0.000000 13 C 2.167502 3.393783 0.000000 14 H 2.510978 4.303563 1.100465 0.000000 15 C 3.393604 2.163374 1.397052 2.172359 0.000000 16 H 4.309506 2.500830 2.171750 2.510018 1.100731 17 H 2.500854 4.377527 3.382962 4.068944 3.890402 18 H 4.429123 2.484854 3.901369 4.809742 3.373711 19 C 2.912951 4.487279 2.886771 3.071118 3.421259 20 C 4.430158 3.001785 3.365865 3.844938 2.887531 21 O 3.050648 5.630405 3.466518 3.315765 4.297669 22 O 5.563452 3.158928 4.216554 4.619558 3.440842 23 O 4.064060 4.161986 3.289291 3.409374 3.332895 16 17 18 19 20 16 H 0.000000 17 H 4.825343 0.000000 18 H 4.041885 2.698063 0.000000 19 C 3.950354 2.253039 3.345118 0.000000 20 C 3.086548 3.352408 2.248179 2.279380 0.000000 21 O 4.765818 2.935484 4.531979 1.220553 3.406762 22 O 3.285582 4.541196 2.931248 3.407775 1.220628 23 O 3.503167 3.347526 3.338652 1.409402 1.408610 21 22 23 21 O 0.000000 22 O 4.439666 0.000000 23 O 2.234632 2.235405 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267298 -0.698779 -1.028699 2 6 0 -0.286019 0.709603 -1.031696 3 6 0 2.385278 0.732827 -0.566780 4 6 0 1.317596 1.366823 0.259767 5 6 0 1.283009 -1.345321 0.332843 6 6 0 2.418542 -0.784948 -0.454552 7 1 0 2.264092 1.032383 -1.642216 8 1 0 3.374640 1.153199 -0.232980 9 1 0 2.450594 -1.245288 -1.476941 10 1 0 3.368230 -1.093349 0.066924 11 1 0 1.112950 -2.430768 0.246155 12 1 0 1.190579 2.454963 0.135709 13 6 0 0.823142 -0.652127 1.450528 14 1 0 0.303680 -1.177654 2.266006 15 6 0 0.855603 0.744139 1.416748 16 1 0 0.379037 1.330754 2.216984 17 1 0 0.172899 -1.338341 -1.797660 18 1 0 0.111528 1.358962 -1.815940 19 6 0 -1.454938 -1.148776 -0.251571 20 6 0 -1.476696 1.130478 -0.241251 21 8 0 -1.925018 -2.234083 0.049893 22 8 0 -1.957972 2.205361 0.079579 23 8 0 -2.156702 -0.017325 0.210772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580944 0.8600888 0.6522173 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7787977074 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512741891876E-01 A.U. after 15 cycles Convg = 0.2726D-08 -V/T = 0.9989 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 -0.000142765 0.000407530 0.000162138 2 6 0.000299504 -0.000282240 0.000068822 3 6 0.000314990 -0.000619034 0.000181042 4 6 -0.000272945 -0.000121283 -0.000920728 5 6 -0.000507480 0.000159970 -0.000416362 6 6 0.000371558 0.000137904 0.000236173 7 1 -0.000298352 -0.000209840 -0.000076841 8 1 -0.000010232 0.000396474 0.000495694 9 1 0.000474269 -0.000069054 -0.000043640 10 1 -0.000075756 0.000228579 -0.000304176 11 1 -0.000059838 0.000057794 0.000056521 12 1 0.000102984 0.000049065 -0.000208490 13 6 0.000085936 -0.000180168 0.000198734 14 1 -0.000008567 -0.000008245 0.000062742 15 6 -0.000097564 0.000044746 0.000472008 16 1 0.000159020 0.000025549 -0.000049635 17 1 0.000015049 -0.000003225 -0.000006496 18 1 -0.000179687 -0.000029848 0.000083650 19 6 -0.000100138 -0.000288151 0.000188407 20 6 -0.000522619 -0.000180783 0.000435824 21 8 0.000104824 0.000167011 -0.000181962 22 8 0.000396419 0.000264023 -0.000413878 23 8 -0.000048610 0.000053228 -0.000019545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920728 RMS 0.000268804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000489224 RMS 0.000120509 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 19 20 28 29 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 --- -0.05595 0.00133 0.00379 0.00924 0.01038 Eigenvalues --- 0.01641 0.01673 0.02120 0.02466 0.02577 Eigenvalues --- 0.02732 0.03380 0.03453 0.03547 0.03854 Eigenvalues --- 0.04202 0.04350 0.04740 0.05043 0.05166 Eigenvalues --- 0.05354 0.06461 0.07252 0.07279 0.07375 Eigenvalues --- 0.07644 0.08379 0.08630 0.09654 0.10234 Eigenvalues --- 0.10552 0.12533 0.13532 0.14554 0.15620 Eigenvalues --- 0.15872 0.16383 0.19952 0.22835 0.25257 Eigenvalues --- 0.26240 0.27974 0.30032 0.30624 0.31467 Eigenvalues --- 0.31510 0.31652 0.31671 0.31755 0.31786 Eigenvalues --- 0.32188 0.34354 0.34382 0.36338 0.40394 Eigenvalues --- 0.44759 0.47038 0.48307 0.53727 0.61493 Eigenvalues --- 0.68577 0.92480 1.019741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D8 D39 1 0.54772 0.50645 0.17409 -0.15176 0.14713 D78 D24 D6 D38 D63 1 -0.14689 -0.14169 0.14158 0.12700 0.12525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09152 -0.11884 -0.00026 -0.05595 2 R2 -0.41491 0.50645 -0.00070 0.00133 3 R3 0.01576 -0.00974 0.00054 0.00379 4 R4 0.01248 0.01271 0.00024 0.00924 5 R5 -0.37911 0.54772 0.00009 0.01038 6 R6 0.01563 -0.01291 0.00004 0.01641 7 R7 0.01610 0.00149 -0.00008 0.01673 8 R8 0.02738 0.00256 -0.00004 0.02120 9 R9 -0.00035 -0.01382 0.00003 0.02466 10 R10 -0.00212 0.00074 0.00004 0.02577 11 R11 0.00691 -0.00217 0.00002 0.02732 12 R12 0.00863 -0.00134 -0.00017 0.03380 13 R13 0.06592 -0.10007 -0.00017 0.03453 14 R14 0.02247 -0.02655 0.00003 0.03547 15 R15 0.00885 -0.00408 -0.00015 0.03854 16 R16 0.05461 -0.08009 0.00009 0.04202 17 R17 -0.00148 -0.00555 -0.00007 0.04350 18 R18 -0.00399 -0.00429 0.00004 0.04740 19 R19 0.05759 0.10130 -0.00011 0.05043 20 R20 -0.00378 0.00504 -0.00007 0.05166 21 R21 -0.03475 0.08883 -0.00018 0.05354 22 R22 -0.00392 0.00433 -0.00010 0.06461 23 R23 -0.00024 -0.00332 0.00001 0.07252 24 R24 -0.01134 -0.00414 -0.00002 0.07279 25 R25 0.00549 0.00097 0.00007 0.07375 26 R26 -0.00949 0.00438 -0.00009 0.07644 27 A1 0.04109 -0.01868 0.00012 0.08379 28 A2 -0.07482 0.04055 0.00006 0.08630 29 A3 -0.01992 0.02177 -0.00004 0.09654 30 A4 0.07052 -0.05231 0.00003 0.10234 31 A5 0.07086 -0.06325 -0.00017 0.10552 32 A6 0.00713 0.00205 0.00005 0.12533 33 A7 -0.01611 -0.01328 -0.00007 0.13532 34 A8 -0.07491 0.04137 -0.00004 0.14554 35 A9 -0.01751 0.01758 0.00002 0.15620 36 A10 0.10672 -0.06007 -0.00005 0.15872 37 A11 0.07639 -0.07926 -0.00001 0.16383 38 A12 0.00759 0.01766 0.00000 0.19952 39 A13 -0.02037 0.01714 -0.00035 0.22835 40 A14 -0.02790 0.01860 -0.00036 0.25257 41 A15 0.00279 -0.01718 0.00023 0.26240 42 A16 0.00618 0.00407 -0.00069 0.27974 43 A17 -0.00577 -0.02042 0.00000 0.30032 44 A18 0.04996 -0.00431 0.00043 0.30624 45 A19 0.06689 -0.07073 -0.00001 0.31467 46 A20 0.04859 -0.03434 0.00003 0.31510 47 A21 0.06018 -0.03495 -0.00001 0.31652 48 A22 -0.00532 0.00939 0.00004 0.31671 49 A23 -0.04220 0.02660 -0.00002 0.31755 50 A24 -0.01900 0.01677 -0.00008 0.31786 51 A25 0.04648 -0.04834 -0.00008 0.32188 52 A26 0.06827 -0.04558 0.00002 0.34354 53 A27 0.05189 -0.03491 0.00001 0.34382 54 A28 -0.00950 0.00642 0.00028 0.36338 55 A29 -0.03823 0.03075 -0.00005 0.40394 56 A30 -0.01939 0.01460 0.00017 0.44759 57 A31 -0.00606 0.01980 0.00002 0.47038 58 A32 -0.00227 0.00483 -0.00009 0.48307 59 A33 0.00458 -0.01539 0.00006 0.53727 60 A34 -0.00916 0.00616 0.00035 0.61493 61 A35 0.00701 -0.01485 -0.00007 0.68577 62 A36 0.00725 -0.00287 -0.00025 0.92480 63 A37 0.02436 -0.03661 0.00008 1.01974 64 A38 -0.00367 0.00945 0.000001000.00000 65 A39 -0.02125 0.01615 0.000001000.00000 66 A40 0.03176 -0.02969 0.000001000.00000 67 A41 -0.01146 0.01394 0.000001000.00000 68 A42 -0.00795 0.01069 0.000001000.00000 69 A43 0.02660 -0.03148 0.000001000.00000 70 A44 -0.01102 0.00263 0.000001000.00000 71 A45 0.01543 -0.01951 0.000001000.00000 72 A46 -0.00441 0.01693 0.000001000.00000 73 A47 0.00202 0.00265 0.000001000.00000 74 A48 0.01181 -0.01429 0.000001000.00000 75 A49 -0.01382 0.01161 0.000001000.00000 76 A50 -0.04063 0.03972 0.000001000.00000 77 A51 0.01021 -0.00564 0.000001000.00000 78 D1 -0.01625 -0.01085 0.000001000.00000 79 D2 0.07740 -0.08199 0.000001000.00000 80 D3 -0.08823 0.07659 0.000001000.00000 81 D4 -0.10696 0.05414 0.000001000.00000 82 D5 -0.01331 -0.01700 0.000001000.00000 83 D6 -0.17894 0.14158 0.000001000.00000 84 D7 0.07204 -0.08062 0.000001000.00000 85 D8 0.16569 -0.15176 0.000001000.00000 86 D9 0.00005 0.00682 0.000001000.00000 87 D10 0.02794 -0.00708 0.000001000.00000 88 D11 0.01535 0.00483 0.000001000.00000 89 D12 0.00783 0.00820 0.000001000.00000 90 D13 -0.01529 0.01158 0.000001000.00000 91 D14 -0.02788 0.02349 0.000001000.00000 92 D15 -0.03540 0.02686 0.000001000.00000 93 D16 0.00865 0.00052 0.000001000.00000 94 D17 -0.00394 0.01243 0.000001000.00000 95 D18 -0.01146 0.01580 0.000001000.00000 96 D19 0.00417 0.01579 0.000001000.00000 97 D20 0.00386 -0.00314 0.000001000.00000 98 D21 0.07082 -0.02300 0.000001000.00000 99 D22 0.07050 -0.04193 0.000001000.00000 100 D23 0.19849 -0.12276 0.000001000.00000 101 D24 0.19817 -0.14169 0.000001000.00000 102 D25 0.00954 0.00797 0.000001000.00000 103 D26 0.02531 -0.00220 0.000001000.00000 104 D27 0.03138 -0.00117 0.000001000.00000 105 D28 0.05329 -0.01113 0.000001000.00000 106 D29 0.06906 -0.02131 0.000001000.00000 107 D30 0.07513 -0.02028 0.000001000.00000 108 D31 0.01610 -0.00939 0.000001000.00000 109 D32 0.03187 -0.01957 0.000001000.00000 110 D33 0.03794 -0.01854 0.000001000.00000 111 D34 0.00567 -0.02840 0.000001000.00000 112 D35 -0.00419 -0.00827 0.000001000.00000 113 D36 -0.00190 0.01254 0.000001000.00000 114 D37 -0.01176 0.03268 0.000001000.00000 115 D38 -0.17600 0.12700 0.000001000.00000 116 D39 -0.18587 0.14713 0.000001000.00000 117 D40 0.05148 -0.04186 0.000001000.00000 118 D41 -0.03671 0.03156 0.000001000.00000 119 D42 0.15557 -0.12141 0.000001000.00000 120 D43 0.02374 -0.01011 0.000001000.00000 121 D44 -0.06446 0.06331 0.000001000.00000 122 D45 0.12782 -0.08966 0.000001000.00000 123 D46 0.06986 -0.01491 0.000001000.00000 124 D47 -0.01834 0.05850 0.000001000.00000 125 D48 0.17394 -0.09447 0.000001000.00000 126 D49 -0.03563 0.01135 0.000001000.00000 127 D50 -0.05388 0.03773 0.000001000.00000 128 D51 -0.04377 0.02808 0.000001000.00000 129 D52 0.01075 -0.02833 0.000001000.00000 130 D53 -0.00750 -0.00195 0.000001000.00000 131 D54 0.00261 -0.01160 0.000001000.00000 132 D55 -0.04966 -0.01372 0.000001000.00000 133 D56 -0.06791 0.01266 0.000001000.00000 134 D57 -0.05780 0.00301 0.000001000.00000 135 D58 0.05398 -0.03451 0.000001000.00000 136 D59 0.08082 -0.03190 0.000001000.00000 137 D60 0.04872 -0.02367 0.000001000.00000 138 D61 -0.03494 0.02590 0.000001000.00000 139 D62 -0.08557 0.07475 0.000001000.00000 140 D63 -0.14203 0.12525 0.000001000.00000 141 D64 -0.19267 0.17409 0.000001000.00000 142 D65 0.05464 -0.03187 0.000001000.00000 143 D66 0.00401 0.01697 0.000001000.00000 144 D67 -0.02554 0.04418 0.000001000.00000 145 D68 -0.01097 0.01839 0.000001000.00000 146 D69 -0.01873 0.02693 0.000001000.00000 147 D70 0.07470 -0.03190 0.000001000.00000 148 D71 0.08926 -0.05769 0.000001000.00000 149 D72 0.08150 -0.04915 0.000001000.00000 150 D73 -0.10524 0.10681 0.000001000.00000 151 D74 -0.09067 0.08101 0.000001000.00000 152 D75 -0.09844 0.08955 0.000001000.00000 153 D76 0.10247 -0.07677 0.000001000.00000 154 D77 0.05330 -0.04633 0.000001000.00000 155 D78 0.17875 -0.14689 0.000001000.00000 156 D79 0.12958 -0.11644 0.000001000.00000 157 D80 -0.00580 -0.00474 0.000001000.00000 158 D81 -0.05497 0.02570 0.000001000.00000 159 D82 0.12053 -0.06110 0.000001000.00000 160 D83 -0.00744 0.00219 0.000001000.00000 161 D84 0.03959 -0.04230 0.000001000.00000 162 D85 -0.05289 0.02862 0.000001000.00000 163 D86 -0.00585 -0.01587 0.000001000.00000 164 D87 -0.00633 -0.00228 0.000001000.00000 165 D88 -0.00655 -0.01722 0.000001000.00000 166 D89 0.03885 -0.06415 0.000001000.00000 167 D90 0.04927 -0.08540 0.000001000.00000 168 D91 0.00671 0.00612 0.000001000.00000 169 D92 -0.00112 0.02209 0.000001000.00000 RFO step: Lambda0=1.177282235D-06 Lambda=-3.70122840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03471656 RMS(Int)= 0.00086240 Iteration 2 RMS(Cart)= 0.00096750 RMS(Int)= 0.00021049 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00021049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66170 0.00025 0.00000 -0.00104 -0.00129 2.66040 R2 4.08603 -0.00021 0.00000 -0.00007 -0.00008 4.08595 R3 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R4 2.81367 -0.00011 0.00000 0.00117 0.00118 2.81485 R5 4.08434 -0.00014 0.00000 0.00302 0.00307 4.08742 R6 2.06556 0.00001 0.00000 -0.00031 -0.00031 2.06525 R7 2.81541 -0.00012 0.00000 -0.00147 -0.00156 2.81384 R8 2.81885 -0.00049 0.00000 -0.00540 -0.00546 2.81338 R9 2.87670 0.00030 0.00000 0.00238 0.00241 2.87910 R10 2.12204 0.00008 0.00000 -0.00065 -0.00065 2.12139 R11 2.12707 -0.00005 0.00000 0.00089 0.00097 2.12804 R12 2.08348 -0.00002 0.00000 0.00008 0.00008 2.08356 R13 2.63193 0.00047 0.00000 0.00207 0.00206 2.63400 R14 2.81781 -0.00046 0.00000 -0.00565 -0.00556 2.81225 R15 2.08267 0.00004 0.00000 0.00004 0.00004 2.08271 R16 2.63291 0.00036 0.00000 -0.00034 -0.00028 2.63263 R17 2.11971 0.00003 0.00000 0.00087 0.00087 2.12059 R18 2.12874 0.00001 0.00000 -0.00115 -0.00115 2.12759 R19 10.28843 0.00005 0.00000 0.00192 0.00185 10.29027 R20 2.07958 0.00004 0.00000 0.00029 0.00029 2.07987 R21 2.64004 0.00010 0.00000 0.00168 0.00174 2.64178 R22 2.08008 0.00001 0.00000 0.00034 0.00034 2.08042 R23 2.30651 0.00014 0.00000 0.00041 0.00041 2.30692 R24 2.66338 -0.00010 0.00000 -0.00131 -0.00113 2.66226 R25 2.30665 -0.00023 0.00000 -0.00004 0.00001 2.30666 R26 2.66189 0.00003 0.00000 0.00141 0.00151 2.66340 A1 1.88584 0.00006 0.00000 -0.00358 -0.00389 1.88195 A2 2.20071 -0.00002 0.00000 -0.00005 -0.00016 2.20056 A3 1.86786 -0.00001 0.00000 -0.00010 -0.00008 1.86778 A4 1.55007 -0.00006 0.00000 -0.00539 -0.00531 1.54476 A5 1.72427 0.00007 0.00000 0.01771 0.01793 1.74221 A6 2.10797 0.00000 0.00000 -0.00336 -0.00330 2.10468 A7 1.86807 -0.00001 0.00000 0.00604 0.00577 1.87385 A8 2.20275 0.00000 0.00000 -0.00032 -0.00043 2.20232 A9 1.86707 -0.00006 0.00000 0.00021 0.00036 1.86744 A10 1.54901 -0.00008 0.00000 -0.00443 -0.00430 1.54471 A11 1.76200 0.00015 0.00000 -0.00840 -0.00829 1.75371 A12 2.09845 0.00004 0.00000 0.00353 0.00347 2.10192 A13 1.98074 0.00005 0.00000 0.00343 0.00245 1.98319 A14 1.91776 -0.00007 0.00000 -0.00014 0.00003 1.91779 A15 1.88186 0.00002 0.00000 -0.00579 -0.00549 1.87637 A16 1.91658 0.00003 0.00000 0.00251 0.00286 1.91944 A17 1.90847 -0.00008 0.00000 -0.00430 -0.00387 1.90460 A18 1.85380 0.00005 0.00000 0.00417 0.00393 1.85773 A19 1.64158 -0.00006 0.00000 0.00725 0.00704 1.64862 A20 1.71873 0.00001 0.00000 -0.00682 -0.00682 1.71191 A21 1.68536 0.00003 0.00000 0.00239 0.00258 1.68794 A22 2.02594 0.00002 0.00000 0.00138 0.00165 2.02759 A23 2.10332 -0.00005 0.00000 -0.00652 -0.00684 2.09648 A24 2.09037 0.00004 0.00000 0.00397 0.00403 2.09440 A25 1.67210 -0.00018 0.00000 -0.01708 -0.01726 1.65483 A26 1.70554 0.00001 0.00000 0.00267 0.00269 1.70822 A27 1.69080 0.00008 0.00000 -0.00057 -0.00038 1.69042 A28 2.03320 0.00003 0.00000 -0.00320 -0.00295 2.03025 A29 2.08057 -0.00002 0.00000 0.01071 0.01033 2.09091 A30 2.09691 0.00002 0.00000 -0.00155 -0.00155 2.09536 A31 1.97902 0.00013 0.00000 0.00433 0.00303 1.98205 A32 1.92049 0.00000 0.00000 -0.00050 -0.00012 1.92037 A33 1.90235 0.00002 0.00000 0.00195 0.00232 1.90467 A34 1.92712 -0.00011 0.00000 -0.00658 -0.00613 1.92099 A35 1.86991 -0.00008 0.00000 0.00233 0.00265 1.87257 A36 1.86032 0.00004 0.00000 -0.00168 -0.00187 1.85845 A37 0.68926 -0.00020 0.00000 -0.00297 -0.00333 0.68593 A38 2.10908 0.00005 0.00000 -0.00150 -0.00140 2.10768 A39 2.06029 -0.00005 0.00000 0.00311 0.00289 2.06319 A40 2.10153 -0.00001 0.00000 -0.00206 -0.00194 2.09959 A41 2.06534 -0.00001 0.00000 -0.00187 -0.00217 2.06317 A42 2.10514 0.00003 0.00000 0.00239 0.00254 2.10768 A43 2.10017 -0.00002 0.00000 -0.00029 -0.00015 2.10003 A44 2.35302 -0.00012 0.00000 -0.00186 -0.00182 2.35119 A45 1.90260 0.00001 0.00000 0.00021 0.00012 1.90272 A46 2.02756 0.00011 0.00000 0.00162 0.00165 2.02921 A47 2.35086 0.00012 0.00000 0.00147 0.00121 2.35207 A48 1.90273 0.00001 0.00000 0.00046 0.00034 1.90307 A49 2.02959 -0.00013 0.00000 -0.00191 -0.00164 2.02795 A50 0.96251 -0.00022 0.00000 -0.00316 -0.00382 0.95869 A51 1.88442 0.00004 0.00000 -0.00069 -0.00068 1.88375 D1 0.04705 0.00002 0.00000 -0.03312 -0.03318 0.01387 D2 1.81518 -0.00009 0.00000 -0.03424 -0.03441 1.78077 D3 -1.82984 -0.00012 0.00000 -0.02626 -0.02640 -1.85623 D4 -1.73593 0.00006 0.00000 -0.02300 -0.02289 -1.75882 D5 0.03219 -0.00005 0.00000 -0.02412 -0.02411 0.00808 D6 2.67036 -0.00008 0.00000 -0.01614 -0.01610 2.65426 D7 1.88908 0.00013 0.00000 -0.01464 -0.01457 1.87451 D8 -2.62598 0.00001 0.00000 -0.01576 -0.01580 -2.64178 D9 0.01219 -0.00002 0.00000 -0.00779 -0.00779 0.00440 D10 -1.13639 0.00004 0.00000 0.01890 0.01928 -1.11711 D11 3.09092 0.00004 0.00000 0.02522 0.02533 3.11625 D12 0.96531 0.00000 0.00000 0.02635 0.02642 0.99172 D13 1.09420 0.00001 0.00000 0.01590 0.01617 1.11037 D14 -0.96168 0.00001 0.00000 0.02222 0.02223 -0.93945 D15 -3.08729 -0.00003 0.00000 0.02335 0.02331 -3.06398 D16 -3.07753 0.00000 0.00000 0.01280 0.01315 -3.06437 D17 1.14978 0.00000 0.00000 0.01912 0.01921 1.16899 D18 -0.97583 -0.00004 0.00000 0.02025 0.02029 -0.95554 D19 3.12619 -0.00013 0.00000 -0.00401 -0.00396 3.12224 D20 -0.01145 0.00000 0.00000 0.00494 0.00495 -0.00649 D21 -1.20152 -0.00004 0.00000 -0.00096 -0.00110 -1.20261 D22 1.94402 0.00009 0.00000 0.00798 0.00781 1.95184 D23 0.43706 -0.00007 0.00000 0.00278 0.00283 0.43989 D24 -2.70059 0.00007 0.00000 0.01172 0.01174 -2.68885 D25 1.07463 -0.00005 0.00000 0.02297 0.02263 1.09726 D26 3.11906 -0.00004 0.00000 0.02480 0.02466 -3.13947 D27 -1.04360 0.00001 0.00000 0.02796 0.02792 -1.01568 D28 -1.15386 -0.00001 0.00000 0.02370 0.02349 -1.13037 D29 0.89057 -0.00001 0.00000 0.02552 0.02551 0.91609 D30 3.01109 0.00004 0.00000 0.02868 0.02877 3.03987 D31 3.02479 -0.00006 0.00000 0.02178 0.02153 3.04631 D32 -1.21397 -0.00005 0.00000 0.02361 0.02356 -1.19041 D33 0.90655 0.00000 0.00000 0.02676 0.02682 0.93337 D34 3.13078 0.00019 0.00000 0.02526 0.02519 -3.12722 D35 -0.00917 0.00003 0.00000 0.00823 0.00821 -0.00096 D36 1.17985 0.00016 0.00000 0.02197 0.02211 1.20196 D37 -1.96009 -0.00001 0.00000 0.00494 0.00513 -1.95496 D38 -0.47818 0.00015 0.00000 0.03141 0.03137 -0.44681 D39 2.66506 -0.00001 0.00000 0.01438 0.01439 2.67945 D40 -1.26994 0.00012 0.00000 0.05531 0.05532 -1.21463 D41 -3.04130 0.00014 0.00000 0.05903 0.05909 -2.98220 D42 0.47656 0.00011 0.00000 0.06139 0.06138 0.53793 D43 0.88335 0.00014 0.00000 0.06094 0.06085 0.94420 D44 -0.88801 0.00016 0.00000 0.06466 0.06463 -0.82338 D45 2.62985 0.00013 0.00000 0.06703 0.06691 2.69676 D46 2.89660 0.00017 0.00000 0.06262 0.06249 2.95909 D47 1.12524 0.00019 0.00000 0.06634 0.06627 1.19152 D48 -1.64009 0.00016 0.00000 0.06870 0.06855 -1.57153 D49 0.11552 -0.00018 0.00000 -0.08696 -0.08710 0.02842 D50 2.28346 -0.00023 0.00000 -0.09282 -0.09302 2.19043 D51 -1.96560 -0.00017 0.00000 -0.09400 -0.09400 -2.05960 D52 -2.03842 -0.00014 0.00000 -0.09115 -0.09108 -2.12950 D53 0.12952 -0.00019 0.00000 -0.09700 -0.09701 0.03251 D54 2.16365 -0.00013 0.00000 -0.09819 -0.09799 2.06566 D55 2.21719 -0.00017 0.00000 -0.09513 -0.09522 2.12197 D56 -1.89806 -0.00022 0.00000 -0.10099 -0.10114 -1.99921 D57 0.13607 -0.00017 0.00000 -0.10217 -0.10213 0.03394 D58 -0.29770 0.00005 0.00000 0.01908 0.01904 -0.27866 D59 -2.45877 0.00003 0.00000 0.02124 0.02189 -2.43688 D60 1.75728 0.00001 0.00000 0.01819 0.01835 1.77563 D61 1.14528 -0.00001 0.00000 0.00492 0.00481 1.15008 D62 -1.82743 0.00002 0.00000 0.00345 0.00332 -1.82411 D63 -0.57654 0.00005 0.00000 -0.00375 -0.00362 -0.58016 D64 2.73394 0.00008 0.00000 -0.00522 -0.00510 2.72884 D65 2.95509 0.00003 0.00000 -0.00064 -0.00062 2.95447 D66 -0.01762 0.00006 0.00000 -0.00210 -0.00210 -0.01972 D67 1.11691 0.00013 0.00000 0.05971 0.05961 1.17652 D68 -1.04742 0.00012 0.00000 0.06225 0.06226 -0.98515 D69 -3.06666 0.00018 0.00000 0.06637 0.06619 -3.00046 D70 2.89063 0.00006 0.00000 0.05304 0.05301 2.94364 D71 0.72630 0.00005 0.00000 0.05558 0.05566 0.78197 D72 -1.29294 0.00011 0.00000 0.05970 0.05959 -1.23334 D73 -0.64983 0.00014 0.00000 0.06817 0.06821 -0.58162 D74 -2.81415 0.00013 0.00000 0.07071 0.07086 -2.74330 D75 1.44979 0.00019 0.00000 0.07483 0.07479 1.52458 D76 1.81923 0.00006 0.00000 0.00388 0.00399 1.82322 D77 -1.15527 0.00011 0.00000 0.00711 0.00720 -1.14807 D78 -2.70799 -0.00010 0.00000 -0.01398 -0.01414 -2.72213 D79 0.60069 -0.00006 0.00000 -0.01075 -0.01093 0.58976 D80 0.01996 0.00000 0.00000 0.00148 0.00145 0.02141 D81 -2.95454 0.00004 0.00000 0.00470 0.00466 -2.94989 D82 0.28210 0.00016 0.00000 0.08568 0.08561 0.36771 D83 0.02377 -0.00007 0.00000 -0.02006 -0.02009 0.00368 D84 2.99697 -0.00009 0.00000 -0.01834 -0.01834 2.97863 D85 -2.95148 -0.00004 0.00000 -0.01691 -0.01695 -2.96843 D86 0.02172 -0.00006 0.00000 -0.01518 -0.01520 0.00652 D87 0.00566 0.00002 0.00000 0.00025 0.00022 0.00588 D88 -3.13281 0.00012 0.00000 0.00732 0.00728 -3.12553 D89 -0.64571 -0.00007 0.00000 -0.02591 -0.02574 -0.67145 D90 2.49415 0.00011 0.00000 -0.00795 -0.00785 2.48630 D91 0.00196 -0.00003 0.00000 -0.00511 -0.00509 -0.00313 D92 -3.13833 -0.00016 0.00000 -0.01862 -0.01852 3.12634 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.179293 0.001800 NO RMS Displacement 0.034755 0.001200 NO Predicted change in Energy=-2.181026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397027 0.733026 -1.017408 2 6 0 0.406992 -0.674749 -1.023572 3 6 0 -2.293338 -0.729266 -0.706047 4 6 0 -1.263312 -1.337371 0.180357 5 6 0 -1.260788 1.377894 0.211764 6 6 0 -2.306093 0.793854 -0.671925 7 1 0 -2.149926 -1.088067 -1.760041 8 1 0 -3.297573 -1.114217 -0.372198 9 1 0 -2.203247 1.202465 -1.711982 10 1 0 -3.304070 1.145947 -0.287657 11 1 0 -1.099081 2.464655 0.125303 12 1 0 -1.110028 -2.424002 0.073563 13 6 0 -0.879571 0.705800 1.370976 14 1 0 -0.433831 1.250843 2.216908 15 6 0 -0.882978 -0.692086 1.355845 16 1 0 -0.445426 -1.258060 2.192641 17 1 0 0.019243 1.377448 -1.814979 18 1 0 0.045241 -1.319020 -1.828834 19 6 0 1.534060 1.173239 -0.161757 20 6 0 1.546133 -1.105706 -0.166940 21 8 0 1.990702 2.255787 0.169671 22 8 0 2.015001 -2.183845 0.161271 23 8 0 2.200301 0.036499 0.336916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407824 0.000000 3 C 3.077874 2.719481 0.000000 4 C 2.911685 2.162968 1.488778 0.000000 5 C 2.162191 2.919057 2.519655 2.715448 0.000000 6 C 2.725787 3.105041 1.523556 2.521091 1.488177 7 H 3.217896 2.692777 1.122590 2.147878 3.280175 8 H 4.180750 3.786981 1.126113 2.119748 3.271104 9 H 2.732074 3.288037 2.179818 3.303815 2.149373 10 H 3.794886 4.198629 2.170956 3.248168 2.116181 11 H 2.557863 3.666610 3.509775 3.805969 1.102122 12 H 3.664459 2.562214 2.209105 1.102573 3.807393 13 C 2.708287 3.048774 2.893471 2.395700 1.393129 14 H 3.379240 3.862073 3.990272 3.396238 2.172695 15 C 3.049867 2.706649 2.498380 1.393850 2.395095 16 H 3.870215 3.378002 3.478045 2.173595 3.396608 17 H 1.092758 2.233425 3.319037 3.605074 2.397117 18 H 2.234516 1.092884 2.660341 2.397811 3.625342 19 C 1.489554 2.329822 4.308684 3.774321 2.827115 20 C 2.329094 1.489021 3.895367 2.840293 3.767027 21 O 2.503549 3.538362 5.294376 4.847629 3.368183 22 O 3.537692 2.503382 4.629237 3.385886 4.839353 23 O 2.360327 2.360669 4.676213 3.729430 3.714047 6 7 8 9 10 6 C 0.000000 7 H 2.179452 0.000000 8 H 2.171084 1.801079 0.000000 9 H 1.122166 2.291657 2.891295 0.000000 10 H 1.125873 2.913894 2.261754 1.801030 0.000000 11 H 2.209983 4.156998 4.229563 2.487554 2.602211 12 H 3.512965 2.495639 2.588357 4.187429 4.205809 13 C 2.493224 3.825575 3.492542 3.391669 2.970351 14 H 3.472688 4.922561 4.527472 4.309217 3.810790 15 C 2.888794 3.386843 2.999100 3.839791 3.455597 16 H 3.984743 4.307889 3.838467 4.938643 4.483633 17 H 2.656001 3.284369 4.392184 2.231746 3.664794 18 H 3.366222 2.208355 3.652142 3.380420 4.434994 19 C 3.892426 4.608663 5.349899 4.046173 4.839845 20 C 4.324694 4.024815 4.848060 4.666118 5.348736 21 O 4.616056 5.661267 6.294156 4.715858 5.429134 22 O 5.313452 4.715802 5.445378 5.724491 6.291388 23 O 4.679630 4.958463 5.661591 4.994867 5.649696 11 12 13 14 15 11 H 0.000000 12 H 4.888943 0.000000 13 C 2.166438 3.395887 0.000000 14 H 2.508128 4.307628 1.100617 0.000000 15 C 3.394989 2.166871 1.397972 2.172128 0.000000 16 H 4.308103 2.508308 2.172639 2.509047 1.100911 17 H 2.489450 4.392364 3.377763 4.059239 3.892442 18 H 4.409572 2.484904 3.897943 4.816819 3.375918 19 C 2.946793 4.470651 2.897134 3.088150 3.409491 20 C 4.453093 2.975052 3.395699 3.893111 2.896642 21 O 3.097152 5.614640 3.476213 3.328581 4.284273 22 O 5.595297 3.135471 4.265206 4.692495 3.471402 23 O 4.102029 4.133001 3.317055 3.456538 3.328012 16 17 18 19 20 16 H 0.000000 17 H 4.819008 0.000000 18 H 4.051757 2.696629 0.000000 19 C 3.920813 2.251558 3.347699 0.000000 20 C 3.091462 3.348653 2.249460 2.278983 0.000000 21 O 4.730142 2.932058 4.534103 1.220768 3.407430 22 O 3.322235 4.535573 2.930597 3.406709 1.220633 23 O 3.481303 3.344520 3.342483 1.408805 1.409411 21 22 23 21 O 0.000000 22 O 4.439706 0.000000 23 O 2.235429 2.234975 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273109 -0.701174 -1.022747 2 6 0 -0.280927 0.706628 -1.023828 3 6 0 2.393671 0.755867 -0.534253 4 6 0 1.309875 1.361983 0.287008 5 6 0 1.302007 -1.353379 0.307182 6 6 0 2.402344 -0.767394 -0.505561 7 1 0 2.318321 1.119060 -1.593792 8 1 0 3.375002 1.137997 -0.135384 9 1 0 2.365643 -1.171722 -1.551711 10 1 0 3.373302 -1.122492 -0.059764 11 1 0 1.144815 -2.439546 0.206163 12 1 0 1.165064 2.449255 0.175047 13 6 0 0.848347 -0.685322 1.442391 14 1 0 0.348809 -1.233053 2.255909 15 6 0 0.854434 0.712607 1.433177 16 1 0 0.365020 1.275906 2.242603 17 1 0 0.154058 -1.342988 -1.797164 18 1 0 0.132318 1.353550 -1.801721 19 6 0 -1.463019 -1.143086 -0.243261 20 6 0 -1.471930 1.135877 -0.239965 21 8 0 -1.941232 -2.226259 0.053932 22 8 0 -1.959479 2.213402 0.061995 23 8 0 -2.158354 -0.007343 0.216443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572645 0.8576479 0.6507052 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5853501846 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514717148644E-01 A.U. after 14 cycles Convg = 0.7330D-08 -V/T = 0.9989 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 0.000581568 0.000417496 -0.000062131 2 6 0.000110693 -0.000163900 0.000119273 3 6 -0.001069541 0.000579596 -0.000623143 4 6 0.001367078 0.000081616 0.001861390 5 6 0.001265652 0.000125589 0.001340982 6 6 -0.001037892 -0.000842044 -0.000827730 7 1 -0.000388023 0.000153761 -0.000182111 8 1 -0.000065639 0.000194734 -0.000024048 9 1 -0.000132629 -0.000191762 -0.000269915 10 1 -0.000428737 -0.000103883 -0.000124294 11 1 -0.000024488 0.000226416 0.000196374 12 1 0.000066793 0.000105306 0.000187901 13 6 0.000248933 -0.000526756 -0.000125691 14 1 -0.000042136 -0.000003442 -0.000007957 15 6 -0.000528941 -0.000034631 -0.000826547 16 1 -0.000061358 0.000108528 -0.000277988 17 1 0.000120879 0.000167292 -0.000119365 18 1 0.000009677 -0.000087214 -0.000050289 19 6 0.000071157 0.000358708 -0.000249884 20 6 0.000732035 -0.000211774 -0.000077442 21 8 -0.000164711 -0.000425075 -0.000006644 22 8 -0.000167712 0.000216871 0.000055736 23 8 -0.000462659 -0.000145432 0.000093523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861390 RMS 0.000499106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001986984 RMS 0.000263229 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 16 17 19 20 26 27 28 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 --- -0.05623 0.00113 0.00391 0.01015 0.01094 Eigenvalues --- 0.01616 0.01676 0.02099 0.02451 0.02553 Eigenvalues --- 0.02739 0.03302 0.03399 0.03539 0.03819 Eigenvalues --- 0.04176 0.04349 0.04744 0.04995 0.05146 Eigenvalues --- 0.05344 0.06517 0.07228 0.07267 0.07387 Eigenvalues --- 0.07622 0.08445 0.08680 0.09636 0.10260 Eigenvalues --- 0.10542 0.12601 0.13516 0.14583 0.15602 Eigenvalues --- 0.15869 0.16298 0.19914 0.22842 0.25272 Eigenvalues --- 0.26220 0.28170 0.30154 0.30794 0.31467 Eigenvalues --- 0.31511 0.31653 0.31675 0.31756 0.31804 Eigenvalues --- 0.32297 0.34355 0.34385 0.36370 0.40402 Eigenvalues --- 0.44769 0.47395 0.48654 0.53820 0.61763 Eigenvalues --- 0.68614 0.92333 1.022741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D8 D39 1 0.54899 0.50777 0.17329 -0.14765 0.14602 D78 D24 D6 R19 D79 1 -0.14447 -0.14374 0.14251 0.13163 -0.12237 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09278 -0.11831 0.00037 -0.05623 2 R2 -0.41784 0.50777 -0.00021 0.00113 3 R3 0.01596 -0.00904 0.00003 0.00391 4 R4 0.01257 0.01058 0.00001 0.01015 5 R5 -0.38459 0.54899 0.00002 0.01094 6 R6 0.01591 -0.01277 0.00009 0.01616 7 R7 0.01726 0.00251 0.00006 0.01676 8 R8 0.02875 0.00638 -0.00006 0.02099 9 R9 -0.00118 -0.01275 -0.00013 0.02451 10 R10 -0.00197 0.00142 -0.00003 0.02553 11 R11 0.00781 -0.00134 0.00009 0.02739 12 R12 0.00872 -0.00217 -0.00018 0.03302 13 R13 0.06618 -0.10461 0.00001 0.03399 14 R14 0.02576 -0.01863 0.00022 0.03539 15 R15 0.00896 -0.00287 0.00016 0.03819 16 R16 0.05518 -0.08126 -0.00017 0.04176 17 R17 -0.00174 -0.00421 0.00002 0.04349 18 R18 -0.00372 -0.00310 -0.00004 0.04744 19 R19 0.05429 0.13163 0.00019 0.04995 20 R20 -0.00391 0.00526 0.00011 0.05146 21 R21 -0.03584 0.08787 0.00035 0.05344 22 R22 -0.00407 0.00331 0.00041 0.06517 23 R23 -0.00036 -0.00483 -0.00001 0.07228 24 R24 -0.01069 -0.00409 -0.00012 0.07267 25 R25 0.00630 -0.00030 -0.00021 0.07387 26 R26 -0.00999 0.00263 0.00000 0.07622 27 A1 0.04164 -0.01824 -0.00029 0.08445 28 A2 -0.07497 0.03870 -0.00047 0.08680 29 A3 -0.02078 0.02213 0.00018 0.09636 30 A4 0.07293 -0.05368 -0.00015 0.10260 31 A5 0.06764 -0.05894 0.00028 0.10542 32 A6 0.00638 0.00324 0.00001 0.12601 33 A7 -0.01724 -0.01478 0.00013 0.13516 34 A8 -0.07583 0.04048 -0.00004 0.14583 35 A9 -0.01695 0.01657 0.00003 0.15602 36 A10 0.10964 -0.06402 0.00006 0.15869 37 A11 0.07851 -0.07180 0.00012 0.16298 38 A12 0.00722 0.01799 0.00014 0.19914 39 A13 -0.02361 0.01852 0.00069 0.22842 40 A14 -0.02658 0.01767 0.00067 0.25272 41 A15 0.00509 -0.01565 -0.00004 0.26220 42 A16 0.00572 0.00316 0.00192 0.28170 43 A17 -0.00380 -0.02011 -0.00040 0.30154 44 A18 0.04827 -0.00602 -0.00176 0.30794 45 A19 0.06610 -0.06395 -0.00001 0.31467 46 A20 0.05132 -0.03594 0.00001 0.31511 47 A21 0.06025 -0.03741 0.00017 0.31653 48 A22 -0.00521 0.00808 0.00011 0.31675 49 A23 -0.04201 0.02718 0.00009 0.31756 50 A24 -0.02056 0.01692 0.00035 0.31804 51 A25 0.05243 -0.04711 0.00086 0.32297 52 A26 0.06815 -0.04309 0.00007 0.34355 53 A27 0.05164 -0.03770 -0.00024 0.34385 54 A28 -0.00772 0.00821 0.00008 0.36370 55 A29 -0.04032 0.03026 -0.00048 0.40402 56 A30 -0.01853 0.01097 0.00024 0.44769 57 A31 -0.00572 0.01630 0.00074 0.47395 58 A32 -0.00241 0.00412 -0.00037 0.48654 59 A33 0.00332 -0.01526 -0.00025 0.53820 60 A34 -0.00793 0.00862 -0.00015 0.61763 61 A35 0.00593 -0.01211 -0.00026 0.68614 62 A36 0.00808 -0.00367 -0.00024 0.92333 63 A37 0.02695 -0.03754 -0.00065 1.02274 64 A38 -0.00319 0.00882 0.000001000.00000 65 A39 -0.02229 0.01650 0.000001000.00000 66 A40 0.03266 -0.02824 0.000001000.00000 67 A41 -0.01085 0.01465 0.000001000.00000 68 A42 -0.00892 0.00915 0.000001000.00000 69 A43 0.02692 -0.03167 0.000001000.00000 70 A44 -0.01079 0.00439 0.000001000.00000 71 A45 0.01587 -0.01907 0.000001000.00000 72 A46 -0.00505 0.01494 0.000001000.00000 73 A47 0.00236 0.00369 0.000001000.00000 74 A48 0.01124 -0.01389 0.000001000.00000 75 A49 -0.01365 0.01048 0.000001000.00000 76 A50 -0.04053 0.03947 0.000001000.00000 77 A51 0.01066 -0.00579 0.000001000.00000 78 D1 -0.00842 -0.00509 0.000001000.00000 79 D2 0.08751 -0.08295 0.000001000.00000 80 D3 -0.08261 0.07503 0.000001000.00000 81 D4 -0.10307 0.06239 0.000001000.00000 82 D5 -0.00714 -0.01546 0.000001000.00000 83 D6 -0.17726 0.14251 0.000001000.00000 84 D7 0.07640 -0.06980 0.000001000.00000 85 D8 0.17234 -0.14765 0.000001000.00000 86 D9 0.00221 0.01033 0.000001000.00000 87 D10 0.02272 -0.00906 0.000001000.00000 88 D11 0.00879 -0.00087 0.000001000.00000 89 D12 0.00028 0.00648 0.000001000.00000 90 D13 -0.02056 0.00779 0.000001000.00000 91 D14 -0.03449 0.01598 0.000001000.00000 92 D15 -0.04301 0.02333 0.000001000.00000 93 D16 0.00443 -0.00319 0.000001000.00000 94 D17 -0.00949 0.00500 0.000001000.00000 95 D18 -0.01801 0.01235 0.000001000.00000 96 D19 0.00530 0.01762 0.000001000.00000 97 D20 0.00268 -0.00870 0.000001000.00000 98 D21 0.07140 -0.01903 0.000001000.00000 99 D22 0.06877 -0.04535 0.000001000.00000 100 D23 0.19988 -0.11742 0.000001000.00000 101 D24 0.19725 -0.14374 0.000001000.00000 102 D25 0.00201 0.00545 0.000001000.00000 103 D26 0.01816 -0.00485 0.000001000.00000 104 D27 0.02291 -0.00442 0.000001000.00000 105 D28 0.04553 -0.01073 0.000001000.00000 106 D29 0.06167 -0.02103 0.000001000.00000 107 D30 0.06643 -0.02060 0.000001000.00000 108 D31 0.01004 -0.01060 0.000001000.00000 109 D32 0.02618 -0.02090 0.000001000.00000 110 D33 0.03094 -0.02047 0.000001000.00000 111 D34 -0.00116 -0.03334 0.000001000.00000 112 D35 -0.00650 -0.00872 0.000001000.00000 113 D36 -0.00856 0.00651 0.000001000.00000 114 D37 -0.01390 0.03113 0.000001000.00000 115 D38 -0.18729 0.12140 0.000001000.00000 116 D39 -0.19263 0.14602 0.000001000.00000 117 D40 0.03778 -0.03816 0.000001000.00000 118 D41 -0.05336 0.03399 0.000001000.00000 119 D42 0.14045 -0.11555 0.000001000.00000 120 D43 0.00775 -0.00702 0.000001000.00000 121 D44 -0.08339 0.06513 0.000001000.00000 122 D45 0.11042 -0.08441 0.000001000.00000 123 D46 0.05386 -0.01355 0.000001000.00000 124 D47 -0.03728 0.05860 0.000001000.00000 125 D48 0.15654 -0.09094 0.000001000.00000 126 D49 -0.01192 0.00616 0.000001000.00000 127 D50 -0.02838 0.03258 0.000001000.00000 128 D51 -0.01807 0.02164 0.000001000.00000 129 D52 0.03574 -0.03293 0.000001000.00000 130 D53 0.01928 -0.00650 0.000001000.00000 131 D54 0.02960 -0.01744 0.000001000.00000 132 D55 -0.02352 -0.01584 0.000001000.00000 133 D56 -0.03998 0.01059 0.000001000.00000 134 D57 -0.02967 -0.00035 0.000001000.00000 135 D58 0.04678 -0.02514 0.000001000.00000 136 D59 0.07475 -0.02569 0.000001000.00000 137 D60 0.04313 -0.01550 0.000001000.00000 138 D61 -0.03708 0.02503 0.000001000.00000 139 D62 -0.08788 0.08121 0.000001000.00000 140 D63 -0.14240 0.11712 0.000001000.00000 141 D64 -0.19320 0.17329 0.000001000.00000 142 D65 0.05578 -0.03636 0.000001000.00000 143 D66 0.00498 0.01981 0.000001000.00000 144 D67 -0.04146 0.04559 0.000001000.00000 145 D68 -0.02800 0.02161 0.000001000.00000 146 D69 -0.03674 0.02818 0.000001000.00000 147 D70 0.06151 -0.02618 0.000001000.00000 148 D71 0.07497 -0.05017 0.000001000.00000 149 D72 0.06623 -0.04360 0.000001000.00000 150 D73 -0.12538 0.11198 0.000001000.00000 151 D74 -0.11191 0.08800 0.000001000.00000 152 D75 -0.12065 0.09457 0.000001000.00000 153 D76 0.10210 -0.07316 0.000001000.00000 154 D77 0.05132 -0.05106 0.000001000.00000 155 D78 0.18583 -0.14447 0.000001000.00000 156 D79 0.13505 -0.12237 0.000001000.00000 157 D80 -0.00595 -0.00151 0.000001000.00000 158 D81 -0.05673 0.02060 0.000001000.00000 159 D82 0.09696 -0.05942 0.000001000.00000 160 D83 -0.00145 0.00839 0.000001000.00000 161 D84 0.04557 -0.04349 0.000001000.00000 162 D85 -0.04839 0.02667 0.000001000.00000 163 D86 -0.00137 -0.02522 0.000001000.00000 164 D87 -0.00664 0.00308 0.000001000.00000 165 D88 -0.00864 -0.01775 0.000001000.00000 166 D89 0.04622 -0.05984 0.000001000.00000 167 D90 0.05167 -0.08561 0.000001000.00000 168 D91 0.00816 0.00321 0.000001000.00000 169 D92 0.00405 0.02267 0.000001000.00000 RFO step: Lambda0=2.467882878D-06 Lambda=-8.61491267D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01564513 RMS(Int)= 0.00013342 Iteration 2 RMS(Cart)= 0.00015014 RMS(Int)= 0.00003463 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66040 0.00033 0.00000 0.00220 0.00216 2.66256 R2 4.08595 0.00038 0.00000 -0.00035 -0.00034 4.08561 R3 2.06501 0.00014 0.00000 0.00072 0.00072 2.06574 R4 2.81485 -0.00028 0.00000 -0.00022 -0.00023 2.81462 R5 4.08742 0.00020 0.00000 -0.00106 -0.00109 4.08632 R6 2.06525 0.00009 0.00000 0.00025 0.00025 2.06550 R7 2.81384 -0.00010 0.00000 -0.00064 -0.00064 2.81320 R8 2.81338 0.00146 0.00000 0.00488 0.00489 2.81827 R9 2.87910 -0.00065 0.00000 -0.00247 -0.00247 2.87663 R10 2.12139 0.00007 0.00000 -0.00006 -0.00006 2.12133 R11 2.12804 -0.00025 0.00000 -0.00031 -0.00030 2.12774 R12 2.08356 -0.00011 0.00000 -0.00039 -0.00039 2.08317 R13 2.63400 -0.00118 0.00000 -0.00306 -0.00304 2.63095 R14 2.81225 0.00199 0.00000 0.00845 0.00846 2.82071 R15 2.08271 0.00020 0.00000 0.00077 0.00077 2.08348 R16 2.63263 -0.00017 0.00000 -0.00169 -0.00168 2.63096 R17 2.12059 0.00017 0.00000 0.00090 0.00090 2.12149 R18 2.12759 0.00031 0.00000 0.00093 0.00093 2.12852 R19 10.29027 0.00030 0.00000 -0.01399 -0.01400 10.27628 R20 2.07987 -0.00002 0.00000 -0.00015 -0.00015 2.07972 R21 2.64178 -0.00052 0.00000 -0.00205 -0.00203 2.63976 R22 2.08042 -0.00029 0.00000 -0.00102 -0.00102 2.07940 R23 2.30692 -0.00044 0.00000 -0.00039 -0.00039 2.30653 R24 2.66226 0.00001 0.00000 -0.00008 -0.00006 2.66220 R25 2.30666 -0.00039 0.00000 -0.00008 -0.00008 2.30658 R26 2.66340 -0.00025 0.00000 -0.00014 -0.00013 2.66327 A1 1.88195 -0.00024 0.00000 -0.00498 -0.00506 1.87688 A2 2.20056 0.00013 0.00000 0.00152 0.00152 2.20207 A3 1.86778 -0.00007 0.00000 -0.00103 -0.00101 1.86677 A4 1.54476 0.00017 0.00000 0.00070 0.00075 1.54551 A5 1.74221 0.00001 0.00000 0.00794 0.00798 1.75019 A6 2.10468 -0.00003 0.00000 -0.00211 -0.00212 2.10256 A7 1.87385 0.00003 0.00000 0.00380 0.00371 1.87756 A8 2.20232 0.00008 0.00000 -0.00110 -0.00111 2.20121 A9 1.86744 0.00001 0.00000 0.00108 0.00108 1.86852 A10 1.54471 0.00006 0.00000 0.00373 0.00376 1.54846 A11 1.75371 -0.00015 0.00000 -0.00869 -0.00864 1.74507 A12 2.10192 -0.00007 0.00000 0.00008 0.00009 2.10201 A13 1.98319 -0.00006 0.00000 -0.00165 -0.00180 1.98139 A14 1.91779 0.00021 0.00000 0.00473 0.00481 1.92260 A15 1.87637 0.00006 0.00000 0.00052 0.00050 1.87688 A16 1.91944 -0.00009 0.00000 -0.00108 -0.00107 1.91837 A17 1.90460 0.00001 0.00000 -0.00146 -0.00139 1.90321 A18 1.85773 -0.00014 0.00000 -0.00105 -0.00106 1.85667 A19 1.64862 0.00030 0.00000 0.00477 0.00476 1.65338 A20 1.71191 -0.00007 0.00000 -0.00091 -0.00088 1.71103 A21 1.68794 -0.00013 0.00000 0.00346 0.00345 1.69138 A22 2.02759 -0.00006 0.00000 0.00190 0.00193 2.02952 A23 2.09648 0.00009 0.00000 -0.00304 -0.00311 2.09337 A24 2.09440 -0.00006 0.00000 -0.00166 -0.00165 2.09275 A25 1.65483 0.00035 0.00000 0.00018 0.00019 1.65502 A26 1.70822 -0.00005 0.00000 0.00218 0.00220 1.71042 A27 1.69042 -0.00020 0.00000 -0.00176 -0.00178 1.68864 A28 2.03025 0.00004 0.00000 -0.00082 -0.00080 2.02945 A29 2.09091 -0.00010 0.00000 0.00277 0.00273 2.09364 A30 2.09536 0.00002 0.00000 -0.00213 -0.00211 2.09325 A31 1.98205 -0.00034 0.00000 -0.00043 -0.00057 1.98148 A32 1.92037 -0.00004 0.00000 -0.00250 -0.00246 1.91791 A33 1.90467 -0.00013 0.00000 -0.00208 -0.00204 1.90263 A34 1.92099 0.00031 0.00000 0.00184 0.00187 1.92286 A35 1.87257 0.00031 0.00000 0.00447 0.00451 1.87708 A36 1.85845 -0.00009 0.00000 -0.00122 -0.00125 1.85719 A37 0.68593 0.00024 0.00000 0.00154 0.00144 0.68737 A38 2.10768 -0.00003 0.00000 -0.00041 -0.00039 2.10729 A39 2.06319 0.00003 0.00000 0.00000 -0.00004 2.06315 A40 2.09959 0.00000 0.00000 0.00045 0.00046 2.10005 A41 2.06317 0.00033 0.00000 0.00029 0.00026 2.06343 A42 2.10768 -0.00022 0.00000 -0.00060 -0.00059 2.10709 A43 2.10003 -0.00011 0.00000 -0.00011 -0.00009 2.09993 A44 2.35119 0.00010 0.00000 0.00003 0.00003 2.35123 A45 1.90272 -0.00003 0.00000 -0.00017 -0.00019 1.90253 A46 2.02921 -0.00007 0.00000 0.00015 0.00016 2.02937 A47 2.35207 -0.00011 0.00000 0.00052 0.00051 2.35259 A48 1.90307 -0.00008 0.00000 -0.00128 -0.00130 1.90178 A49 2.02795 0.00020 0.00000 0.00077 0.00079 2.02874 A50 0.95869 0.00026 0.00000 0.00384 0.00373 0.96242 A51 1.88375 0.00017 0.00000 0.00142 0.00142 1.88517 D1 0.01387 -0.00006 0.00000 -0.02058 -0.02057 -0.00670 D2 1.78077 0.00009 0.00000 -0.01309 -0.01311 1.76766 D3 -1.85623 0.00010 0.00000 -0.01283 -0.01283 -1.86906 D4 -1.75882 -0.00014 0.00000 -0.01821 -0.01818 -1.77700 D5 0.00808 0.00000 0.00000 -0.01071 -0.01072 -0.00264 D6 2.65426 0.00001 0.00000 -0.01046 -0.01044 2.64382 D7 1.87451 -0.00018 0.00000 -0.01412 -0.01410 1.86041 D8 -2.64178 -0.00004 0.00000 -0.00662 -0.00664 -2.64842 D9 0.00440 -0.00003 0.00000 -0.00636 -0.00635 -0.00195 D10 -1.11711 -0.00006 0.00000 0.01534 0.01538 -1.10173 D11 3.11625 -0.00016 0.00000 0.01579 0.01578 3.13204 D12 0.99172 -0.00012 0.00000 0.01791 0.01790 1.00962 D13 1.11037 0.00009 0.00000 0.01618 0.01620 1.12658 D14 -0.93945 -0.00002 0.00000 0.01662 0.01661 -0.92284 D15 -3.06398 0.00002 0.00000 0.01874 0.01873 -3.04525 D16 -3.06437 0.00009 0.00000 0.01474 0.01479 -3.04958 D17 1.16899 -0.00002 0.00000 0.01518 0.01520 1.18419 D18 -0.95554 0.00002 0.00000 0.01731 0.01732 -0.93823 D19 3.12224 0.00015 0.00000 0.00447 0.00449 3.12673 D20 -0.00649 -0.00001 0.00000 0.00444 0.00444 -0.00205 D21 -1.20261 -0.00013 0.00000 0.00190 0.00185 -1.20076 D22 1.95184 -0.00029 0.00000 0.00187 0.00180 1.95364 D23 0.43989 0.00006 0.00000 0.00708 0.00709 0.44698 D24 -2.68885 -0.00010 0.00000 0.00706 0.00704 -2.68181 D25 1.09726 0.00018 0.00000 0.01667 0.01664 1.11390 D26 -3.13947 0.00017 0.00000 0.01942 0.01943 -3.12003 D27 -1.01568 0.00006 0.00000 0.01833 0.01835 -0.99734 D28 -1.13037 0.00007 0.00000 0.01566 0.01562 -1.11476 D29 0.91609 0.00005 0.00000 0.01841 0.01841 0.93449 D30 3.03987 -0.00005 0.00000 0.01732 0.01732 3.05719 D31 3.04631 0.00014 0.00000 0.01553 0.01547 3.06178 D32 -1.19041 0.00012 0.00000 0.01828 0.01826 -1.17216 D33 0.93337 0.00001 0.00000 0.01718 0.01717 0.95054 D34 -3.12722 -0.00010 0.00000 0.00529 0.00524 -3.12197 D35 -0.00096 0.00006 0.00000 0.00632 0.00630 0.00534 D36 1.20196 -0.00008 0.00000 0.00429 0.00433 1.20629 D37 -1.95496 0.00008 0.00000 0.00532 0.00538 -1.94958 D38 -0.44681 -0.00004 0.00000 0.00510 0.00508 -0.44173 D39 2.67945 0.00011 0.00000 0.00614 0.00613 2.68558 D40 -1.21463 0.00000 0.00000 0.02034 0.02041 -1.19422 D41 -2.98220 -0.00006 0.00000 0.01857 0.01859 -2.96361 D42 0.53793 0.00004 0.00000 0.02671 0.02672 0.56466 D43 0.94420 0.00000 0.00000 0.02136 0.02139 0.96559 D44 -0.82338 -0.00006 0.00000 0.01959 0.01957 -0.80381 D45 2.69676 0.00005 0.00000 0.02772 0.02771 2.72446 D46 2.95909 -0.00002 0.00000 0.02286 0.02293 2.98202 D47 1.19152 -0.00008 0.00000 0.02109 0.02111 1.21262 D48 -1.57153 0.00003 0.00000 0.02923 0.02924 -1.54229 D49 0.02842 0.00001 0.00000 -0.03110 -0.03107 -0.00264 D50 2.19043 0.00013 0.00000 -0.03092 -0.03092 2.15952 D51 -2.05960 -0.00007 0.00000 -0.03503 -0.03500 -2.09460 D52 -2.12950 -0.00015 0.00000 -0.03528 -0.03525 -2.16475 D53 0.03251 -0.00003 0.00000 -0.03510 -0.03510 -0.00259 D54 2.06566 -0.00024 0.00000 -0.03921 -0.03918 2.02648 D55 2.12197 0.00005 0.00000 -0.03255 -0.03257 2.08940 D56 -1.99921 0.00017 0.00000 -0.03238 -0.03242 -2.03162 D57 0.03394 -0.00003 0.00000 -0.03648 -0.03650 -0.00255 D58 -0.27866 0.00006 0.00000 0.00372 0.00360 -0.27506 D59 -2.43688 0.00009 0.00000 0.00631 0.00632 -2.43056 D60 1.77563 0.00026 0.00000 0.00894 0.00890 1.78453 D61 1.15008 0.00012 0.00000 -0.00239 -0.00241 1.14767 D62 -1.82411 0.00016 0.00000 0.00047 0.00045 -1.82365 D63 -0.58016 -0.00017 0.00000 -0.00945 -0.00942 -0.58958 D64 2.72884 -0.00013 0.00000 -0.00658 -0.00656 2.72228 D65 2.95447 -0.00006 0.00000 -0.00175 -0.00175 2.95272 D66 -0.01972 -0.00002 0.00000 0.00112 0.00112 -0.01860 D67 1.17652 0.00002 0.00000 0.02026 0.02023 1.19675 D68 -0.98515 0.00009 0.00000 0.02245 0.02244 -0.96271 D69 -3.00046 -0.00013 0.00000 0.02047 0.02044 -2.98002 D70 2.94364 0.00015 0.00000 0.02266 0.02266 2.96630 D71 0.78197 0.00022 0.00000 0.02485 0.02487 0.80684 D72 -1.23334 0.00000 0.00000 0.02288 0.02287 -1.21047 D73 -0.58162 0.00006 0.00000 0.02166 0.02167 -0.55995 D74 -2.74330 0.00013 0.00000 0.02385 0.02388 -2.71942 D75 1.52458 -0.00009 0.00000 0.02187 0.02188 1.54646 D76 1.82322 -0.00016 0.00000 -0.00268 -0.00266 1.82056 D77 -1.14807 -0.00020 0.00000 -0.00300 -0.00298 -1.15105 D78 -2.72213 0.00011 0.00000 -0.00291 -0.00292 -2.72505 D79 0.58976 0.00006 0.00000 -0.00323 -0.00324 0.58653 D80 0.02141 0.00002 0.00000 -0.00361 -0.00361 0.01780 D81 -2.94989 -0.00003 0.00000 -0.00393 -0.00392 -2.95381 D82 0.36771 0.00014 0.00000 0.03124 0.03124 0.39896 D83 0.00368 0.00002 0.00000 -0.00287 -0.00287 0.00081 D84 2.97863 -0.00003 0.00000 -0.00577 -0.00577 2.97286 D85 -2.96843 -0.00002 0.00000 -0.00311 -0.00310 -2.97153 D86 0.00652 -0.00007 0.00000 -0.00601 -0.00600 0.00052 D87 0.00588 0.00005 0.00000 -0.00045 -0.00047 0.00541 D88 -3.12553 -0.00008 0.00000 -0.00047 -0.00051 -3.12603 D89 -0.67145 0.00000 0.00000 -0.00881 -0.00881 -0.68025 D90 2.48630 -0.00017 0.00000 -0.00989 -0.00991 2.47639 D91 -0.00313 -0.00006 0.00000 -0.00352 -0.00350 -0.00662 D92 3.12634 0.00006 0.00000 -0.00270 -0.00266 3.12368 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.065826 0.001800 NO RMS Displacement 0.015649 0.001200 NO Predicted change in Energy=-4.301476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403284 0.744697 -1.010828 2 6 0 0.404738 -0.664141 -1.029665 3 6 0 -2.299973 -0.736456 -0.695821 4 6 0 -1.254741 -1.335120 0.183531 5 6 0 -1.265758 1.378206 0.208706 6 6 0 -2.305322 0.785736 -0.683652 7 1 0 -2.180929 -1.110008 -1.747687 8 1 0 -3.299739 -1.110279 -0.337364 9 1 0 -2.186217 1.176434 -1.729358 10 1 0 -3.309158 1.146270 -0.321679 11 1 0 -1.112920 2.466833 0.124393 12 1 0 -1.092572 -2.420535 0.079679 13 6 0 -0.883243 0.710762 1.369111 14 1 0 -0.443054 1.260262 2.214965 15 6 0 -0.878086 -0.686068 1.356219 16 1 0 -0.434266 -1.247624 2.191981 17 1 0 0.036072 1.400138 -1.804874 18 1 0 0.036548 -1.298052 -1.840390 19 6 0 1.539894 1.168774 -0.146714 20 6 0 1.542734 -1.111058 -0.180307 21 8 0 2.000262 2.244725 0.199926 22 8 0 2.008133 -2.195059 0.133038 23 8 0 2.199748 0.022630 0.338666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408965 0.000000 3 C 3.098490 2.726196 0.000000 4 C 2.915678 2.162389 1.491365 0.000000 5 C 2.162013 2.914670 2.521817 2.713465 0.000000 6 C 2.728604 3.092943 1.522250 2.520666 1.492655 7 H 3.265127 2.720300 1.122558 2.153626 3.294878 8 H 4.196055 3.794927 1.125952 2.122241 3.260035 9 H 2.721800 3.254280 2.177220 3.291610 2.155006 10 H 3.797159 4.191880 2.168661 3.260853 2.123814 11 H 2.559952 3.665806 3.513247 3.805057 1.102532 12 H 3.666808 2.560761 2.212541 1.102365 3.804875 13 C 2.705626 3.050144 2.892319 2.393584 1.392242 14 H 3.374587 3.866484 3.988446 3.394343 2.171595 15 C 3.048263 2.708978 2.497032 1.392241 2.393387 16 H 3.863783 3.379850 3.475853 2.171337 3.394074 17 H 1.093141 2.235646 3.354421 3.619612 2.397863 18 H 2.235060 1.093015 2.661721 2.401053 3.613468 19 C 1.489435 2.329755 4.321573 3.766766 2.835819 20 C 2.330652 1.488684 3.895187 2.829920 3.772982 21 O 2.503267 3.538233 5.308655 4.838450 3.379026 22 O 3.539228 2.503290 4.623235 3.374668 4.846886 23 O 2.360042 2.359247 4.679088 3.714976 3.723468 6 7 8 9 10 6 C 0.000000 7 H 2.177496 0.000000 8 H 2.168791 1.800207 0.000000 9 H 1.122645 2.286521 2.899420 0.000000 10 H 1.126364 2.897790 2.256623 1.800963 0.000000 11 H 2.213786 4.176017 4.217953 2.500697 2.601217 12 H 3.511924 2.498254 2.600439 4.172153 4.218582 13 C 2.498353 3.835834 3.473860 3.393390 2.988896 14 H 3.477815 4.933660 4.504942 4.313157 3.829113 15 C 2.892107 3.392840 2.985396 3.834176 3.476049 16 H 3.988066 4.311700 3.824577 4.931763 4.507129 17 H 2.667725 3.349508 4.425316 2.234797 3.668090 18 H 3.341342 2.227366 3.664035 3.328076 4.413042 19 C 3.901373 4.647632 5.352801 4.048299 4.852260 20 C 4.319574 4.040093 4.845020 4.640825 5.353165 21 O 4.631135 5.703489 6.295613 4.731806 5.446891 22 O 5.306413 4.718337 5.437971 5.694563 6.296414 23 O 4.682214 4.982577 5.655516 4.984443 5.660978 11 12 13 14 15 11 H 0.000000 12 H 4.887615 0.000000 13 C 2.164684 3.392857 0.000000 14 H 2.505000 4.304600 1.100538 0.000000 15 C 3.393129 2.164240 1.396899 2.171381 0.000000 16 H 4.304960 2.504178 2.171169 2.508006 1.100372 17 H 2.485979 4.407144 3.375582 4.050707 3.896209 18 H 4.399546 2.494302 3.896440 4.818806 3.380738 19 C 2.965785 4.456934 2.894666 3.085122 3.397921 20 C 4.466166 2.954177 3.406624 3.912012 2.898602 21 O 3.122009 5.598636 3.469097 3.316526 4.267486 22 O 5.610194 3.109349 4.281557 4.720379 3.479006 23 O 4.122355 4.107980 3.322676 3.469385 3.318242 16 17 18 19 20 16 H 0.000000 17 H 4.817335 0.000000 18 H 4.060077 2.698424 0.000000 19 C 3.899459 2.250445 3.348703 0.000000 20 C 3.091105 3.348933 2.249320 2.280081 0.000000 21 O 4.700182 2.930970 4.535452 1.220561 3.408106 22 O 3.331995 4.535413 2.930219 3.407767 1.220590 23 O 3.462132 3.342721 3.342442 1.408775 1.409343 21 22 23 21 O 0.000000 22 O 4.440294 0.000000 23 O 2.235341 2.235429 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278097 -0.704037 -1.024795 2 6 0 -0.277798 0.704926 -1.022540 3 6 0 2.399780 0.768598 -0.513952 4 6 0 1.300242 1.355454 0.305062 5 6 0 1.308583 -1.357957 0.290171 6 6 0 2.403756 -0.753611 -0.524311 7 1 0 2.348961 1.157996 -1.565581 8 1 0 3.374491 1.135674 -0.086210 9 1 0 2.352188 -1.128469 -1.581265 10 1 0 3.382022 -1.120868 -0.103818 11 1 0 1.161088 -2.444995 0.179850 12 1 0 1.145520 2.442518 0.207272 13 6 0 0.852284 -0.707425 1.433383 14 1 0 0.358254 -1.268917 2.240753 15 6 0 0.848499 0.689447 1.441151 16 1 0 0.351919 1.239042 2.254892 17 1 0 0.139310 -1.348027 -1.803259 18 1 0 0.142150 1.350391 -1.798233 19 6 0 -1.468228 -1.139456 -0.242226 20 6 0 -1.468030 1.140624 -0.241712 21 8 0 -1.950400 -2.219849 0.057823 22 8 0 -1.952256 2.220445 0.057207 23 8 0 -2.157575 0.000189 0.216746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574731 0.8569080 0.6502815 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5231911983 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514917812332E-01 A.U. after 14 cycles Convg = 0.4250D-08 -V/T = 0.9989 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 -0.000075172 -0.000448309 0.000068807 2 6 -0.000348249 0.000307722 -0.000213499 3 6 0.000424000 -0.000479180 0.000234341 4 6 -0.000744748 -0.000469489 -0.001175331 5 6 -0.001191681 0.000193065 -0.001745828 6 6 0.000764469 0.000917091 0.000795489 7 1 0.000124820 -0.000097165 0.000133184 8 1 0.000016461 -0.000166211 0.000164251 9 1 0.000183021 0.000145711 0.000297362 10 1 0.000338785 0.000148116 0.000078869 11 1 -0.000164498 -0.000133809 -0.000106745 12 1 -0.000070246 -0.000030830 -0.000140723 13 6 0.000111303 -0.000015541 0.000498648 14 1 0.000004378 0.000062526 0.000100072 15 6 0.000278679 0.000032996 0.000540511 16 1 0.000084952 -0.000112433 0.000180632 17 1 0.000006747 -0.000131103 0.000087237 18 1 -0.000074213 0.000040304 0.000034090 19 6 -0.000066022 -0.000115871 -0.000338540 20 6 0.000408223 0.000396702 -0.000086897 21 8 0.000039051 -0.000104385 0.000111382 22 8 -0.000114782 0.000208322 0.000106358 23 8 0.000064720 -0.000148229 0.000376330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745828 RMS 0.000409652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001646057 RMS 0.000205408 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 17 19 20 26 27 28 31 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 --- -0.05742 -0.00049 0.00464 0.01069 0.01158 Eigenvalues --- 0.01515 0.01663 0.01844 0.02383 0.02508 Eigenvalues --- 0.02733 0.03201 0.03383 0.03485 0.03769 Eigenvalues --- 0.04102 0.04300 0.04595 0.04933 0.05125 Eigenvalues --- 0.05294 0.06529 0.07128 0.07267 0.07393 Eigenvalues --- 0.07573 0.08476 0.08725 0.09689 0.10257 Eigenvalues --- 0.10514 0.12632 0.13377 0.14576 0.15583 Eigenvalues --- 0.15858 0.16243 0.19897 0.22948 0.25306 Eigenvalues --- 0.26283 0.28554 0.30463 0.30944 0.31469 Eigenvalues --- 0.31514 0.31656 0.31675 0.31760 0.31810 Eigenvalues --- 0.32611 0.34357 0.34396 0.36361 0.40432 Eigenvalues --- 0.44792 0.47474 0.48845 0.53945 0.62096 Eigenvalues --- 0.68519 0.92353 1.025521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 R19 D6 1 0.55698 0.51189 0.15908 0.15742 0.14416 D8 D78 D39 D24 D79 1 -0.14385 -0.13338 0.13235 -0.13115 -0.12429 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09224 -0.11947 -0.00012 -0.05742 2 R2 -0.41873 0.51189 -0.00010 -0.00049 3 R3 0.01582 -0.00856 -0.00003 0.00464 4 R4 0.01281 0.01558 0.00007 0.01069 5 R5 -0.38615 0.55698 -0.00011 0.01158 6 R6 0.01591 -0.01290 -0.00009 0.01515 7 R7 0.01753 0.00256 -0.00003 0.01663 8 R8 0.02716 0.00501 0.00003 0.01844 9 R9 -0.00031 -0.01624 0.00000 0.02383 10 R10 -0.00196 0.00032 -0.00008 0.02508 11 R11 0.00809 -0.00307 -0.00004 0.02733 12 R12 0.00887 -0.00134 -0.00001 0.03201 13 R13 0.06735 -0.10645 0.00007 0.03383 14 R14 0.02418 -0.01330 0.00000 0.03485 15 R15 0.00878 -0.00419 0.00014 0.03769 16 R16 0.05572 -0.09216 -0.00007 0.04102 17 R17 -0.00201 -0.00452 -0.00016 0.04300 18 R18 -0.00400 -0.00292 -0.00005 0.04595 19 R19 0.05750 0.15742 0.00000 0.04933 20 R20 -0.00389 0.00364 0.00004 0.05125 21 R21 -0.03554 0.09047 0.00002 0.05294 22 R22 -0.00380 0.00330 -0.00014 0.06529 23 R23 -0.00025 -0.00209 0.00004 0.07128 24 R24 -0.01053 -0.00257 0.00010 0.07267 25 R25 0.00640 0.00173 0.00014 0.07393 26 R26 -0.00999 0.00861 -0.00002 0.07573 27 A1 0.04266 -0.01109 0.00024 0.08476 28 A2 -0.07542 0.03361 0.00034 0.08725 29 A3 -0.02079 0.02314 -0.00038 0.09689 30 A4 0.07280 -0.05799 -0.00014 0.10257 31 A5 0.06646 -0.05732 -0.00029 0.10514 32 A6 0.00619 0.00593 -0.00035 0.12632 33 A7 -0.01804 -0.02217 0.00000 0.13377 34 A8 -0.07636 0.04018 -0.00008 0.14576 35 A9 -0.01696 0.01871 -0.00003 0.15583 36 A10 0.10955 -0.06575 0.00002 0.15858 37 A11 0.08074 -0.06307 0.00000 0.16243 38 A12 0.00740 0.01657 0.00005 0.19897 39 A13 -0.02406 0.01931 -0.00037 0.22948 40 A14 -0.02747 0.01748 -0.00025 0.25306 41 A15 0.00527 -0.02047 -0.00032 0.26283 42 A16 0.00633 0.00516 -0.00156 0.28554 43 A17 -0.00332 -0.02202 0.00058 0.30463 44 A18 0.04842 -0.00196 0.00132 0.30944 45 A19 0.06515 -0.05716 0.00015 0.31469 46 A20 0.05189 -0.03383 -0.00011 0.31514 47 A21 0.05979 -0.04408 -0.00014 0.31656 48 A22 -0.00585 0.00875 -0.00007 0.31675 49 A23 -0.04235 0.02870 -0.00020 0.31760 50 A24 -0.02064 0.01509 -0.00028 0.31810 51 A25 0.05292 -0.04818 -0.00079 0.32611 52 A26 0.06765 -0.04394 -0.00006 0.34357 53 A27 0.05223 -0.04223 0.00027 0.34396 54 A28 -0.00775 0.01084 -0.00014 0.36361 55 A29 -0.04125 0.02974 0.00053 0.40432 56 A30 -0.01790 0.01146 -0.00045 0.44792 57 A31 -0.00486 0.01665 0.00009 0.47474 58 A32 -0.00182 0.00481 -0.00012 0.48845 59 A33 0.00357 -0.01792 0.00025 0.53945 60 A34 -0.00863 0.01008 0.00029 0.62096 61 A35 0.00437 -0.01438 0.00006 0.68519 62 A36 0.00860 -0.00122 -0.00009 0.92353 63 A37 0.02697 -0.03425 -0.00009 1.02552 64 A38 -0.00306 0.00810 0.000001000.00000 65 A39 -0.02247 0.01843 0.000001000.00000 66 A40 0.03270 -0.02749 0.000001000.00000 67 A41 -0.01084 0.01470 0.000001000.00000 68 A42 -0.00877 0.00985 0.000001000.00000 69 A43 0.02701 -0.02976 0.000001000.00000 70 A44 -0.01089 0.00398 0.000001000.00000 71 A45 0.01607 -0.02155 0.000001000.00000 72 A46 -0.00516 0.01773 0.000001000.00000 73 A47 0.00216 0.00684 0.000001000.00000 74 A48 0.01145 -0.01600 0.000001000.00000 75 A49 -0.01367 0.00936 0.000001000.00000 76 A50 -0.04185 0.03783 0.000001000.00000 77 A51 0.01029 -0.00415 0.000001000.00000 78 D1 -0.00343 0.00169 0.000001000.00000 79 D2 0.09097 -0.08439 0.000001000.00000 80 D3 -0.07985 0.07415 0.000001000.00000 81 D4 -0.09897 0.07170 0.000001000.00000 82 D5 -0.00457 -0.01438 0.000001000.00000 83 D6 -0.17540 0.14416 0.000001000.00000 84 D7 0.08045 -0.05777 0.000001000.00000 85 D8 0.17485 -0.14385 0.000001000.00000 86 D9 0.00403 0.01469 0.000001000.00000 87 D10 0.01849 -0.01030 0.000001000.00000 88 D11 0.00437 -0.00427 0.000001000.00000 89 D12 -0.00479 0.00382 0.000001000.00000 90 D13 -0.02551 0.00128 0.000001000.00000 91 D14 -0.03964 0.00731 0.000001000.00000 92 D15 -0.04879 0.01541 0.000001000.00000 93 D16 0.00027 -0.00853 0.000001000.00000 94 D17 -0.01386 -0.00250 0.000001000.00000 95 D18 -0.02302 0.00560 0.000001000.00000 96 D19 0.00413 0.01478 0.000001000.00000 97 D20 0.00153 -0.00152 0.000001000.00000 98 D21 0.07088 -0.01302 0.000001000.00000 99 D22 0.06828 -0.02932 0.000001000.00000 100 D23 0.19850 -0.11485 0.000001000.00000 101 D24 0.19589 -0.13115 0.000001000.00000 102 D25 -0.00340 0.00089 0.000001000.00000 103 D26 0.01241 -0.00733 0.000001000.00000 104 D27 0.01730 -0.01005 0.000001000.00000 105 D28 0.04034 -0.01216 0.000001000.00000 106 D29 0.05614 -0.02038 0.000001000.00000 107 D30 0.06103 -0.02310 0.000001000.00000 108 D31 0.00548 -0.01149 0.000001000.00000 109 D32 0.02129 -0.01970 0.000001000.00000 110 D33 0.02618 -0.02242 0.000001000.00000 111 D34 -0.00256 -0.04246 0.000001000.00000 112 D35 -0.00830 -0.02334 0.000001000.00000 113 D36 -0.01000 0.00124 0.000001000.00000 114 D37 -0.01575 0.02036 0.000001000.00000 115 D38 -0.18969 0.11324 0.000001000.00000 116 D39 -0.19543 0.13235 0.000001000.00000 117 D40 0.03237 -0.03763 0.000001000.00000 118 D41 -0.05912 0.02875 0.000001000.00000 119 D42 0.13336 -0.11807 0.000001000.00000 120 D43 0.00194 -0.00326 0.000001000.00000 121 D44 -0.08955 0.06312 0.000001000.00000 122 D45 0.10293 -0.08369 0.000001000.00000 123 D46 0.04796 -0.00782 0.000001000.00000 124 D47 -0.04353 0.05856 0.000001000.00000 125 D48 0.14895 -0.08825 0.000001000.00000 126 D49 -0.00337 0.00412 0.000001000.00000 127 D50 -0.01962 0.03316 0.000001000.00000 128 D51 -0.00826 0.02412 0.000001000.00000 129 D52 0.04534 -0.03685 0.000001000.00000 130 D53 0.02909 -0.00782 0.000001000.00000 131 D54 0.04045 -0.01685 0.000001000.00000 132 D55 -0.01461 -0.02475 0.000001000.00000 133 D56 -0.03086 0.00428 0.000001000.00000 134 D57 -0.01949 -0.00476 0.000001000.00000 135 D58 0.04478 -0.01624 0.000001000.00000 136 D59 0.07286 -0.01366 0.000001000.00000 137 D60 0.04039 -0.00718 0.000001000.00000 138 D61 -0.03690 0.03416 0.000001000.00000 139 D62 -0.08863 0.07159 0.000001000.00000 140 D63 -0.14028 0.12165 0.000001000.00000 141 D64 -0.19200 0.15908 0.000001000.00000 142 D65 0.05617 -0.02924 0.000001000.00000 143 D66 0.00444 0.00819 0.000001000.00000 144 D67 -0.04685 0.04306 0.000001000.00000 145 D68 -0.03427 0.01680 0.000001000.00000 146 D69 -0.04238 0.02097 0.000001000.00000 147 D70 0.05575 -0.02970 0.000001000.00000 148 D71 0.06834 -0.05595 0.000001000.00000 149 D72 0.06023 -0.05178 0.000001000.00000 150 D73 -0.13184 0.11573 0.000001000.00000 151 D74 -0.11925 0.08947 0.000001000.00000 152 D75 -0.12736 0.09364 0.000001000.00000 153 D76 0.10289 -0.05773 0.000001000.00000 154 D77 0.05207 -0.04865 0.000001000.00000 155 D78 0.18764 -0.13338 0.000001000.00000 156 D79 0.13682 -0.12429 0.000001000.00000 157 D80 -0.00485 0.01744 0.000001000.00000 158 D81 -0.05568 0.02652 0.000001000.00000 159 D82 0.08818 -0.05372 0.000001000.00000 160 D83 -0.00067 0.00505 0.000001000.00000 161 D84 0.04723 -0.02824 0.000001000.00000 162 D85 -0.04769 0.01052 0.000001000.00000 163 D86 0.00021 -0.02277 0.000001000.00000 164 D87 -0.00668 -0.01319 0.000001000.00000 165 D88 -0.00866 -0.02606 0.000001000.00000 166 D89 0.04854 -0.05746 0.000001000.00000 167 D90 0.05444 -0.07747 0.000001000.00000 168 D91 0.00916 0.02240 0.000001000.00000 169 D92 0.00472 0.03755 0.000001000.00000 RFO step: Lambda0=2.668370406D-07 Lambda=-5.13152406D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07063547 RMS(Int)= 0.00241215 Iteration 2 RMS(Cart)= 0.00280130 RMS(Int)= 0.00066211 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00066210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 -0.00045 0.00000 -0.00899 -0.00992 2.65263 R2 4.08561 -0.00003 0.00000 0.00522 0.00481 4.09042 R3 2.06574 -0.00014 0.00000 -0.00227 -0.00227 2.06346 R4 2.81462 0.00003 0.00000 0.00282 0.00282 2.81745 R5 4.08632 0.00002 0.00000 0.01012 0.01004 4.09636 R6 2.06550 -0.00002 0.00000 -0.00116 -0.00116 2.06433 R7 2.81320 0.00033 0.00000 -0.00142 -0.00141 2.81179 R8 2.81827 -0.00070 0.00000 -0.01506 -0.01498 2.80329 R9 2.87663 0.00079 0.00000 0.01066 0.01053 2.88716 R10 2.12133 -0.00008 0.00000 -0.00212 -0.00212 2.11921 R11 2.12774 0.00019 0.00000 0.00004 -0.00003 2.12771 R12 2.08317 0.00003 0.00000 0.00034 0.00034 2.08351 R13 2.63095 0.00077 0.00000 0.01086 0.01099 2.64195 R14 2.82071 -0.00165 0.00000 -0.02672 -0.02663 2.79408 R15 2.08348 -0.00015 0.00000 -0.00199 -0.00199 2.08150 R16 2.63096 0.00072 0.00000 0.00692 0.00741 2.63837 R17 2.12149 -0.00021 0.00000 -0.00187 -0.00187 2.11962 R18 2.12852 -0.00023 0.00000 -0.00377 -0.00377 2.12474 R19 10.27628 -0.00013 0.00000 -0.19733 -0.19734 10.07894 R20 2.07972 0.00011 0.00000 0.00205 0.00205 2.08176 R21 2.63976 0.00033 0.00000 0.00810 0.00876 2.64852 R22 2.07940 0.00023 0.00000 0.00314 0.00314 2.08254 R23 2.30653 -0.00005 0.00000 -0.00058 -0.00058 2.30594 R24 2.66220 -0.00001 0.00000 -0.00131 -0.00095 2.66125 R25 2.30658 -0.00011 0.00000 -0.00106 -0.00119 2.30539 R26 2.66327 -0.00020 0.00000 -0.00360 -0.00337 2.65990 A1 1.87688 0.00013 0.00000 -0.01749 -0.01990 1.85699 A2 2.20207 -0.00009 0.00000 0.01241 0.01251 2.21458 A3 1.86677 0.00003 0.00000 -0.00202 -0.00180 1.86497 A4 1.54551 -0.00009 0.00000 -0.00615 -0.00491 1.54060 A5 1.75019 -0.00002 0.00000 0.02385 0.02487 1.77506 A6 2.10256 0.00005 0.00000 -0.00972 -0.00985 2.09271 A7 1.87756 0.00011 0.00000 0.02117 0.01896 1.89652 A8 2.20121 -0.00007 0.00000 0.00147 0.00131 2.20253 A9 1.86852 -0.00012 0.00000 0.00007 0.00008 1.86860 A10 1.54846 -0.00007 0.00000 0.01288 0.01361 1.56207 A11 1.74507 0.00004 0.00000 -0.06452 -0.06346 1.68161 A12 2.10201 0.00016 0.00000 0.01104 0.01101 2.11302 A13 1.98139 -0.00002 0.00000 -0.00167 -0.00379 1.97761 A14 1.92260 -0.00012 0.00000 0.00007 0.00085 1.92346 A15 1.87688 -0.00007 0.00000 -0.01141 -0.01128 1.86560 A16 1.91837 0.00006 0.00000 0.00682 0.00724 1.92561 A17 1.90321 0.00015 0.00000 0.00541 0.00632 1.90953 A18 1.85667 0.00001 0.00000 0.00058 0.00050 1.85716 A19 1.65338 -0.00013 0.00000 -0.00943 -0.00919 1.64419 A20 1.71103 0.00009 0.00000 -0.00700 -0.00653 1.70450 A21 1.69138 0.00000 0.00000 0.02111 0.02022 1.71160 A22 2.02952 0.00008 0.00000 0.00589 0.00626 2.03578 A23 2.09337 -0.00008 0.00000 -0.01653 -0.01719 2.07619 A24 2.09275 0.00002 0.00000 0.00839 0.00874 2.10150 A25 1.65502 -0.00006 0.00000 -0.01048 -0.01070 1.64432 A26 1.71042 0.00009 0.00000 0.00801 0.00871 1.71913 A27 1.68864 -0.00002 0.00000 -0.00475 -0.00529 1.68335 A28 2.02945 -0.00007 0.00000 -0.01463 -0.01423 2.01522 A29 2.09364 0.00003 0.00000 0.00985 0.00920 2.10284 A30 2.09325 0.00003 0.00000 0.00753 0.00779 2.10104 A31 1.98148 0.00027 0.00000 0.00852 0.00627 1.98775 A32 1.91791 0.00006 0.00000 0.00646 0.00665 1.92456 A33 1.90263 0.00014 0.00000 0.00769 0.00886 1.91148 A34 1.92286 -0.00030 0.00000 -0.01653 -0.01541 1.90745 A35 1.87708 -0.00026 0.00000 -0.00531 -0.00514 1.87194 A36 1.85719 0.00008 0.00000 -0.00141 -0.00187 1.85533 A37 0.68737 -0.00009 0.00000 0.00968 0.00733 0.69470 A38 2.10729 0.00002 0.00000 -0.00087 -0.00071 2.10658 A39 2.06315 -0.00005 0.00000 0.00133 0.00083 2.06398 A40 2.10005 0.00003 0.00000 -0.00354 -0.00342 2.09664 A41 2.06343 -0.00017 0.00000 -0.00322 -0.00405 2.05937 A42 2.10709 0.00009 0.00000 0.00291 0.00327 2.11036 A43 2.09993 0.00008 0.00000 -0.00202 -0.00171 2.09822 A44 2.35123 0.00007 0.00000 -0.00120 -0.00104 2.35019 A45 1.90253 0.00018 0.00000 0.00343 0.00311 1.90564 A46 2.02937 -0.00025 0.00000 -0.00220 -0.00203 2.02734 A47 2.35259 0.00000 0.00000 -0.00780 -0.00825 2.34434 A48 1.90178 0.00018 0.00000 0.00458 0.00427 1.90605 A49 2.02874 -0.00018 0.00000 0.00335 0.00405 2.03280 A50 0.96242 -0.00004 0.00000 0.02914 0.02731 0.98973 A51 1.88517 -0.00027 0.00000 -0.00625 -0.00639 1.87878 D1 -0.00670 -0.00003 0.00000 -0.10796 -0.10789 -0.11459 D2 1.76766 -0.00006 0.00000 -0.07303 -0.07347 1.69419 D3 -1.86906 -0.00008 0.00000 -0.04399 -0.04406 -1.91312 D4 -1.77700 0.00002 0.00000 -0.09148 -0.09088 -1.86788 D5 -0.00264 -0.00001 0.00000 -0.05655 -0.05646 -0.05910 D6 2.64382 -0.00002 0.00000 -0.02751 -0.02704 2.61678 D7 1.86041 0.00002 0.00000 -0.08918 -0.08892 1.77149 D8 -2.64842 -0.00002 0.00000 -0.05424 -0.05450 -2.70292 D9 -0.00195 -0.00003 0.00000 -0.02521 -0.02509 -0.02704 D10 -1.10173 0.00007 0.00000 0.08429 0.08450 -1.01724 D11 3.13204 0.00014 0.00000 0.10004 0.09982 -3.05133 D12 1.00962 0.00009 0.00000 0.09157 0.09106 1.10068 D13 1.12658 -0.00003 0.00000 0.09153 0.09200 1.21858 D14 -0.92284 0.00004 0.00000 0.10727 0.10732 -0.81551 D15 -3.04525 -0.00001 0.00000 0.09880 0.09857 -2.94669 D16 -3.04958 0.00001 0.00000 0.08228 0.08295 -2.96663 D17 1.18419 0.00008 0.00000 0.09803 0.09828 1.28247 D18 -0.93823 0.00003 0.00000 0.08956 0.08952 -0.84871 D19 3.12673 -0.00001 0.00000 0.01418 0.01482 3.14155 D20 -0.00205 -0.00005 0.00000 0.00996 0.01021 0.00816 D21 -1.20076 0.00014 0.00000 0.00402 0.00248 -1.19829 D22 1.95364 0.00010 0.00000 -0.00021 -0.00213 1.95151 D23 0.44698 0.00004 0.00000 0.00894 0.00920 0.45617 D24 -2.68181 -0.00001 0.00000 0.00472 0.00458 -2.67722 D25 1.11390 -0.00018 0.00000 0.08350 0.08316 1.19706 D26 -3.12003 -0.00012 0.00000 0.08647 0.08671 -3.03332 D27 -0.99734 -0.00008 0.00000 0.09862 0.09916 -0.89818 D28 -1.11476 -0.00011 0.00000 0.07241 0.07178 -1.04298 D29 0.93449 -0.00004 0.00000 0.07537 0.07533 1.00982 D30 3.05719 0.00000 0.00000 0.08752 0.08778 -3.13822 D31 3.06178 -0.00026 0.00000 0.06376 0.06280 3.12458 D32 -1.17216 -0.00020 0.00000 0.06672 0.06635 -1.10581 D33 0.95054 -0.00016 0.00000 0.07888 0.07880 1.02934 D34 -3.12197 0.00003 0.00000 0.02057 0.01999 -3.10198 D35 0.00534 0.00010 0.00000 0.03265 0.03238 0.03772 D36 1.20629 -0.00007 0.00000 0.02337 0.02409 1.23038 D37 -1.94958 0.00000 0.00000 0.03546 0.03648 -1.91310 D38 -0.44173 -0.00005 0.00000 0.04461 0.04450 -0.39723 D39 2.68558 0.00001 0.00000 0.05669 0.05688 2.74247 D40 -1.19422 0.00014 0.00000 0.07752 0.07826 -1.11596 D41 -2.96361 0.00010 0.00000 0.08926 0.08934 -2.87427 D42 0.56466 0.00005 0.00000 0.09333 0.09308 0.65774 D43 0.96559 0.00010 0.00000 0.08532 0.08565 1.05124 D44 -0.80381 0.00006 0.00000 0.09706 0.09673 -0.70708 D45 2.72446 0.00001 0.00000 0.10113 0.10047 2.82493 D46 2.98202 0.00001 0.00000 0.07967 0.08043 3.06245 D47 1.21262 -0.00003 0.00000 0.09141 0.09152 1.30414 D48 -1.54229 -0.00008 0.00000 0.09549 0.09525 -1.44704 D49 -0.00264 -0.00001 0.00000 -0.12133 -0.12163 -0.12428 D50 2.15952 -0.00016 0.00000 -0.13184 -0.13218 2.02734 D51 -2.09460 0.00004 0.00000 -0.12549 -0.12548 -2.22007 D52 -2.16475 0.00012 0.00000 -0.12544 -0.12555 -2.29030 D53 -0.00259 -0.00003 0.00000 -0.13596 -0.13609 -0.13869 D54 2.02648 0.00018 0.00000 -0.12961 -0.12939 1.89709 D55 2.08940 -0.00001 0.00000 -0.13309 -0.13397 1.95543 D56 -2.03162 -0.00016 0.00000 -0.14361 -0.14452 -2.17615 D57 -0.00255 0.00005 0.00000 -0.13726 -0.13782 -0.14037 D58 -0.27506 0.00016 0.00000 -0.00066 -0.00226 -0.27732 D59 -2.43056 0.00014 0.00000 0.00519 0.00556 -2.42500 D60 1.78453 -0.00001 0.00000 -0.00600 -0.00662 1.77791 D61 1.14767 -0.00009 0.00000 -0.01911 -0.01986 1.12781 D62 -1.82365 -0.00009 0.00000 -0.00344 -0.00386 -1.82752 D63 -0.58958 0.00008 0.00000 -0.01715 -0.01721 -0.60679 D64 2.72228 0.00008 0.00000 -0.00149 -0.00121 2.72107 D65 2.95272 0.00001 0.00000 -0.01210 -0.01248 2.94024 D66 -0.01860 0.00001 0.00000 0.00356 0.00352 -0.01509 D67 1.19675 -0.00011 0.00000 0.08056 0.07924 1.27599 D68 -0.96271 -0.00015 0.00000 0.07855 0.07781 -0.88491 D69 -2.98002 0.00006 0.00000 0.09189 0.09075 -2.88928 D70 2.96630 -0.00005 0.00000 0.08145 0.08104 3.04734 D71 0.80684 -0.00009 0.00000 0.07943 0.07961 0.88645 D72 -1.21047 0.00012 0.00000 0.09277 0.09255 -1.11792 D73 -0.55995 -0.00005 0.00000 0.09052 0.09021 -0.46974 D74 -2.71942 -0.00010 0.00000 0.08850 0.08878 -2.63064 D75 1.54646 0.00011 0.00000 0.10184 0.10172 1.64818 D76 1.82056 0.00009 0.00000 -0.02464 -0.02413 1.79643 D77 -1.15105 0.00010 0.00000 -0.00388 -0.00317 -1.15422 D78 -2.72505 0.00001 0.00000 -0.03768 -0.03799 -2.76304 D79 0.58653 0.00003 0.00000 -0.01692 -0.01703 0.56950 D80 0.01780 -0.00002 0.00000 -0.03311 -0.03316 -0.01536 D81 -2.95381 0.00000 0.00000 -0.01234 -0.01221 -2.96601 D82 0.39896 -0.00010 0.00000 0.11344 0.11262 0.51158 D83 0.00081 -0.00001 0.00000 -0.01891 -0.01884 -0.01803 D84 2.97286 -0.00001 0.00000 -0.03401 -0.03421 2.93864 D85 -2.97153 0.00000 0.00000 0.00150 0.00172 -2.96980 D86 0.00052 0.00000 0.00000 -0.01360 -0.01365 -0.01313 D87 0.00541 0.00011 0.00000 0.01055 0.01004 0.01545 D88 -3.12603 0.00008 0.00000 0.00720 0.00639 -3.11965 D89 -0.68025 -0.00001 0.00000 -0.04577 -0.04577 -0.72603 D90 2.47639 -0.00008 0.00000 -0.05851 -0.05883 2.41756 D91 -0.00662 -0.00013 0.00000 -0.02630 -0.02574 -0.03237 D92 3.12368 -0.00008 0.00000 -0.01684 -0.01596 3.10772 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.262354 0.001800 NO RMS Displacement 0.070504 0.001200 NO Predicted change in Energy=-2.246807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418581 0.790745 -0.992536 2 6 0 0.377717 -0.609912 -1.075612 3 6 0 -2.298080 -0.774492 -0.646541 4 6 0 -1.217171 -1.334285 0.201314 5 6 0 -1.297621 1.383306 0.185951 6 6 0 -2.277278 0.751252 -0.723402 7 1 0 -2.251493 -1.217116 -1.675878 8 1 0 -3.273913 -1.113268 -0.198533 9 1 0 -2.075297 1.084623 -1.775154 10 1 0 -3.291438 1.154870 -0.453636 11 1 0 -1.194587 2.475381 0.085891 12 1 0 -1.013011 -2.412454 0.094185 13 6 0 -0.908124 0.742266 1.363505 14 1 0 -0.480223 1.315870 2.201031 15 6 0 -0.855013 -0.658246 1.370237 16 1 0 -0.374403 -1.191064 2.206654 17 1 0 0.098152 1.502238 -1.756362 18 1 0 -0.031115 -1.195470 -1.902239 19 6 0 1.545933 1.136988 -0.080363 20 6 0 1.499877 -1.129285 -0.247988 21 8 0 2.022016 2.180094 0.337118 22 8 0 1.935072 -2.242632 -0.004347 23 8 0 2.166857 -0.048345 0.358579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403713 0.000000 3 C 3.154350 2.714973 0.000000 4 C 2.935424 2.167700 1.483439 0.000000 5 C 2.164557 2.893305 2.519931 2.718824 0.000000 6 C 2.709548 3.004300 1.527820 2.515629 1.478561 7 H 3.409950 2.764374 1.121437 2.146486 3.337435 8 H 4.229683 3.789068 1.125935 2.106873 3.207248 9 H 2.630262 3.062365 2.186254 3.239432 2.130710 10 H 3.766594 4.118738 2.178626 3.305667 2.106314 11 H 2.569691 3.652432 3.509392 3.811481 1.101480 12 H 3.672996 2.559630 2.209750 1.102545 3.807520 13 C 2.704335 3.071004 2.876251 2.399638 1.396164 14 H 3.358940 3.896291 3.972768 3.400777 2.175600 15 C 3.050297 2.739368 2.482610 1.398059 2.401326 16 H 3.845934 3.417118 3.466236 2.179945 3.400434 17 H 1.091937 2.236684 3.486709 3.688961 2.394767 18 H 2.230434 1.092399 2.625477 2.418870 3.551712 19 C 1.490929 2.325276 4.330214 3.717698 2.866600 20 C 2.325955 1.487936 3.835257 2.761566 3.785156 21 O 2.503852 3.533222 5.325448 4.781384 3.417267 22 O 3.532370 2.497747 4.526304 3.286948 4.861475 23 O 2.363483 2.360780 4.633920 3.623536 3.752603 6 7 8 9 10 6 C 0.000000 7 H 2.186858 0.000000 8 H 2.178349 1.799632 0.000000 9 H 1.121657 2.310607 2.958571 0.000000 10 H 1.124367 2.863857 2.282507 1.797315 0.000000 11 H 2.190844 4.225567 4.157271 2.484622 2.536064 12 H 3.503691 2.468965 2.623974 4.105170 4.268153 13 C 2.495966 3.857677 3.388204 3.366108 3.025298 14 H 3.478579 4.958209 4.411726 4.290429 3.869898 15 C 2.897042 3.397250 2.918761 3.797390 3.542608 16 H 3.997344 4.312563 3.768042 4.891481 4.592347 17 H 2.696972 3.594746 4.542965 2.213287 3.647887 18 H 3.197598 2.231991 3.664029 3.064906 4.272265 19 C 3.896055 4.744252 5.320577 3.998546 4.851784 20 C 4.246097 4.014892 4.774073 4.473867 5.311906 21 O 4.652980 5.818597 6.259394 4.738114 5.468927 22 O 5.217689 4.623097 5.333544 5.503584 6.249903 23 O 4.643315 5.002685 5.571930 4.881833 5.648043 11 12 13 14 15 11 H 0.000000 12 H 4.891214 0.000000 13 C 2.172107 3.402122 0.000000 14 H 2.515671 4.315445 1.101622 0.000000 15 C 3.403598 2.174976 1.401535 2.174355 0.000000 16 H 4.314298 2.522329 2.175667 2.509173 1.102032 17 H 2.451954 4.470349 3.365074 4.003775 3.918142 18 H 4.333760 2.535917 3.897314 4.831703 3.417092 19 C 3.054405 4.379178 2.874536 3.056479 3.330413 20 C 4.512785 2.842219 3.449360 3.987138 2.895865 21 O 3.239883 5.510163 3.421482 3.237630 4.171427 22 O 5.662381 2.954614 4.343317 4.833247 3.490606 23 O 4.212227 3.971206 3.330232 3.501820 3.244553 16 17 18 19 20 16 H 0.000000 17 H 4.814840 0.000000 18 H 4.123211 2.704741 0.000000 19 C 3.786551 2.244649 3.353607 0.000000 20 C 3.089014 3.341398 2.254964 2.272931 0.000000 21 O 4.539019 2.922909 4.541421 1.220252 3.401024 22 O 3.365709 4.524144 2.926506 3.402799 1.219958 23 O 3.343529 3.340183 3.355335 1.408272 1.407557 21 22 23 21 O 0.000000 22 O 4.436740 0.000000 23 O 2.233244 2.236142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296037 -0.709607 -1.048287 2 6 0 -0.255798 0.693462 -1.034596 3 6 0 2.384892 0.828542 -0.418488 4 6 0 1.247694 1.330402 0.391147 5 6 0 1.340719 -1.380059 0.199443 6 6 0 2.375824 -0.688617 -0.598435 7 1 0 2.404804 1.339165 -1.416730 8 1 0 3.327372 1.136393 0.115075 9 1 0 2.245524 -0.950720 -1.681227 10 1 0 3.371579 -1.109550 -0.289425 11 1 0 1.249269 -2.462959 0.019936 12 1 0 1.046441 2.413355 0.343029 13 6 0 0.871174 -0.819329 1.388721 14 1 0 0.391118 -1.447715 2.155693 15 6 0 0.811686 0.577591 1.485560 16 1 0 0.274335 1.053220 2.321924 17 1 0 0.077442 -1.368352 -1.834986 18 1 0 0.204456 1.333049 -1.791187 19 6 0 -1.479931 -1.116049 -0.238308 20 6 0 -1.432638 1.156356 -0.250548 21 8 0 -1.978160 -2.184723 0.075887 22 8 0 -1.887845 2.250931 0.037529 23 8 0 -2.133726 0.037287 0.236664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541917 0.8678305 0.6577982 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3505271678 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.506531239727E-01 A.U. after 15 cycles Convg = 0.4925D-08 -V/T = 0.9989 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 0.001361693 0.002477783 0.000894613 2 6 0.002190280 -0.002184817 -0.000811704 3 6 -0.003677640 0.004006185 -0.002805866 4 6 0.003172916 0.001999056 0.008580033 5 6 0.005826250 0.000291650 0.010709815 6 6 -0.005853283 -0.005854379 -0.004859653 7 1 -0.000203165 0.000956504 -0.000835198 8 1 -0.001127891 0.000921892 -0.000424482 9 1 -0.000984925 -0.001041455 -0.001909585 10 1 -0.001986599 -0.001186491 -0.000036498 11 1 0.001472889 0.000910312 0.001082953 12 1 0.000213195 0.000331689 0.000682056 13 6 0.000812962 -0.001341503 -0.003662088 14 1 -0.001076805 -0.000295315 -0.000387276 15 6 0.000726839 0.000419645 -0.005086345 16 1 -0.001060748 0.000477252 -0.000898659 17 1 -0.000909397 0.000145252 -0.000603049 18 1 0.000185651 -0.000334808 0.000056524 19 6 0.000045590 0.001781567 0.000400154 20 6 -0.001125596 -0.001635639 -0.000205138 21 8 0.000320484 0.000706867 0.000089555 22 8 0.001357529 -0.001819242 0.000802932 23 8 0.000319772 0.000267993 -0.000773095 ------------------------------------------------------------------- Cartesian Forces: Max 0.010709815 RMS 0.002600732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010838726 RMS 0.001363669 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 21 25 26 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 --- -0.05696 0.00003 0.00198 0.01061 0.01170 Eigenvalues --- 0.01475 0.01648 0.01892 0.02390 0.02498 Eigenvalues --- 0.02733 0.03194 0.03359 0.03542 0.03707 Eigenvalues --- 0.04128 0.04278 0.04630 0.04932 0.05097 Eigenvalues --- 0.05273 0.06524 0.07173 0.07294 0.07396 Eigenvalues --- 0.07633 0.08527 0.08891 0.09723 0.10395 Eigenvalues --- 0.10494 0.12752 0.13226 0.14537 0.15516 Eigenvalues --- 0.15820 0.16126 0.19872 0.22986 0.25322 Eigenvalues --- 0.26242 0.29131 0.30505 0.31385 0.31487 Eigenvalues --- 0.31529 0.31666 0.31677 0.31772 0.31864 Eigenvalues --- 0.32905 0.34358 0.34424 0.36459 0.40494 Eigenvalues --- 0.44883 0.47565 0.48959 0.54092 0.62093 Eigenvalues --- 0.68525 0.92267 1.026171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D8 R19 1 0.55700 0.51266 0.16119 -0.14530 0.14489 D6 D78 D39 D24 D79 1 0.14065 -0.13887 0.13657 -0.12899 -0.12720 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07978 -0.12028 0.00175 -0.05696 2 R2 -0.40080 0.51266 0.00022 0.00003 3 R3 0.01544 -0.00893 0.00068 0.00198 4 R4 0.00841 0.01604 -0.00097 0.01061 5 R5 -0.37425 0.55700 0.00066 0.01170 6 R6 0.01523 -0.01284 0.00066 0.01475 7 R7 0.01643 0.00334 -0.00016 0.01648 8 R8 0.03102 0.00410 -0.00092 0.01892 9 R9 0.00499 -0.01540 -0.00004 0.02390 10 R10 -0.00129 0.00031 -0.00022 0.02498 11 R11 0.00944 -0.00264 0.00007 0.02733 12 R12 0.00823 -0.00158 -0.00046 0.03194 13 R13 0.06322 -0.10722 0.00004 0.03359 14 R14 0.03436 -0.01478 0.00036 0.03542 15 R15 0.00875 -0.00409 -0.00043 0.03707 16 R16 0.04272 -0.09367 0.00071 0.04128 17 R17 -0.00140 -0.00402 0.00045 0.04278 18 R18 -0.00276 -0.00250 -0.00066 0.04630 19 R19 0.12129 0.14489 0.00024 0.04932 20 R20 -0.00418 0.00357 0.00036 0.05097 21 R21 -0.04127 0.09104 0.00018 0.05273 22 R22 -0.00438 0.00333 0.00068 0.06524 23 R23 -0.00007 -0.00219 -0.00065 0.07173 24 R24 -0.00594 -0.00359 -0.00055 0.07294 25 R25 0.00714 0.00180 -0.00082 0.07396 26 R26 -0.00348 0.00805 0.00019 0.07633 27 A1 0.04804 -0.01099 -0.00050 0.08527 28 A2 -0.07358 0.03364 -0.00274 0.08891 29 A3 -0.01015 0.02440 0.00044 0.09723 30 A4 0.07300 -0.05756 -0.00072 0.10395 31 A5 0.04554 -0.05666 0.00165 0.10494 32 A6 -0.00030 0.00376 0.00074 0.12752 33 A7 -0.02307 -0.02309 0.00043 0.13226 34 A8 -0.07809 0.03962 0.00037 0.14537 35 A9 -0.01754 0.01730 0.00007 0.15516 36 A10 0.11788 -0.06526 0.00005 0.15820 37 A11 0.09131 -0.06136 0.00020 0.16126 38 A12 0.00871 0.01365 -0.00053 0.19872 39 A13 -0.02826 0.02218 0.00223 0.22986 40 A14 -0.02773 0.01468 0.00140 0.25322 41 A15 0.00920 -0.01988 0.00041 0.26242 42 A16 0.00730 0.00477 0.00704 0.29131 43 A17 -0.00539 -0.02106 -0.00134 0.30505 44 A18 0.05020 -0.00354 -0.00730 0.31385 45 A19 0.06167 -0.05662 -0.00303 0.31487 46 A20 0.04935 -0.03366 0.00324 0.31529 47 A21 0.05434 -0.04438 0.00146 0.31666 48 A22 -0.00228 0.00687 0.00118 0.31677 49 A23 -0.03502 0.02994 0.00116 0.31772 50 A24 -0.02780 0.01626 0.00465 0.31864 51 A25 0.04716 -0.05024 0.00954 0.32905 52 A26 0.06042 -0.04243 0.00015 0.34358 53 A27 0.05602 -0.04232 -0.00289 0.34424 54 A28 -0.01549 0.01057 0.00076 0.36459 55 A29 -0.02856 0.02843 -0.00329 0.40494 56 A30 -0.01815 0.01227 0.00247 0.44883 57 A31 -0.00911 0.01477 -0.00116 0.47565 58 A32 -0.00152 0.00604 0.00080 0.48959 59 A33 0.00066 -0.01637 -0.00262 0.54092 60 A34 -0.00280 0.00924 -0.00229 0.62093 61 A35 0.00601 -0.01398 0.00072 0.68525 62 A36 0.00816 -0.00139 0.00072 0.92267 63 A37 0.02266 -0.03555 0.00141 1.02617 64 A38 0.00107 0.00805 0.000001000.00000 65 A39 -0.02788 0.01856 0.000001000.00000 66 A40 0.03521 -0.02807 0.000001000.00000 67 A41 -0.00524 0.01518 0.000001000.00000 68 A42 -0.01081 0.00945 0.000001000.00000 69 A43 0.02402 -0.03087 0.000001000.00000 70 A44 -0.00662 0.00414 0.000001000.00000 71 A45 0.00765 -0.02198 0.000001000.00000 72 A46 -0.00101 0.01797 0.000001000.00000 73 A47 0.00364 0.00642 0.000001000.00000 74 A48 0.00809 -0.01480 0.000001000.00000 75 A49 -0.01174 0.00842 0.000001000.00000 76 A50 -0.05273 0.04124 0.000001000.00000 77 A51 0.01252 -0.00413 0.000001000.00000 78 D1 0.02898 -0.00082 0.000001000.00000 79 D2 0.12737 -0.08713 0.000001000.00000 80 D3 -0.05746 0.07015 0.000001000.00000 81 D4 -0.07477 0.06967 0.000001000.00000 82 D5 0.02361 -0.01663 0.000001000.00000 83 D6 -0.16122 0.14065 0.000001000.00000 84 D7 0.09585 -0.05899 0.000001000.00000 85 D8 0.19423 -0.14530 0.000001000.00000 86 D9 0.00941 0.01199 0.000001000.00000 87 D10 -0.02002 0.00156 0.000001000.00000 88 D11 -0.02327 0.00765 0.000001000.00000 89 D12 -0.03205 0.01504 0.000001000.00000 90 D13 -0.06320 0.01494 0.000001000.00000 91 D14 -0.06645 0.02103 0.000001000.00000 92 D15 -0.07523 0.02842 0.000001000.00000 93 D16 -0.04339 0.00116 0.000001000.00000 94 D17 -0.04665 0.00725 0.000001000.00000 95 D18 -0.05542 0.01464 0.000001000.00000 96 D19 0.00236 0.01869 0.000001000.00000 97 D20 -0.00133 -0.00147 0.000001000.00000 98 D21 0.07020 -0.00809 0.000001000.00000 99 D22 0.06651 -0.02825 0.000001000.00000 100 D23 0.18346 -0.10883 0.000001000.00000 101 D24 0.17976 -0.12899 0.000001000.00000 102 D25 -0.02905 0.01119 0.000001000.00000 103 D26 -0.01208 0.00227 0.000001000.00000 104 D27 -0.01499 -0.00038 0.000001000.00000 105 D28 0.01172 0.00173 0.000001000.00000 106 D29 0.02869 -0.00719 0.000001000.00000 107 D30 0.02578 -0.00984 0.000001000.00000 108 D31 -0.01700 -0.00038 0.000001000.00000 109 D32 -0.00003 -0.00930 0.000001000.00000 110 D33 -0.00294 -0.01194 0.000001000.00000 111 D34 -0.00277 -0.04133 0.000001000.00000 112 D35 -0.01436 -0.01925 0.000001000.00000 113 D36 -0.00799 0.00228 0.000001000.00000 114 D37 -0.01957 0.02436 0.000001000.00000 115 D38 -0.20362 0.11449 0.000001000.00000 116 D39 -0.21520 0.13657 0.000001000.00000 117 D40 0.00806 -0.03697 0.000001000.00000 118 D41 -0.07974 0.02965 0.000001000.00000 119 D42 0.10017 -0.11556 0.000001000.00000 120 D43 -0.02453 -0.00303 0.000001000.00000 121 D44 -0.11234 0.06359 0.000001000.00000 122 D45 0.06757 -0.08162 0.000001000.00000 123 D46 0.02569 -0.01067 0.000001000.00000 124 D47 -0.06211 0.05596 0.000001000.00000 125 D48 0.11780 -0.08925 0.000001000.00000 126 D49 0.02694 -0.00018 0.000001000.00000 127 D50 0.01541 0.02747 0.000001000.00000 128 D51 0.02483 0.01962 0.000001000.00000 129 D52 0.07868 -0.03958 0.000001000.00000 130 D53 0.06716 -0.01193 0.000001000.00000 131 D54 0.07658 -0.01978 0.000001000.00000 132 D55 0.01666 -0.02558 0.000001000.00000 133 D56 0.00514 0.00207 0.000001000.00000 134 D57 0.01456 -0.00577 0.000001000.00000 135 D58 0.04260 -0.01985 0.000001000.00000 136 D59 0.07441 -0.02204 0.000001000.00000 137 D60 0.04010 -0.01444 0.000001000.00000 138 D61 -0.03248 0.03516 0.000001000.00000 139 D62 -0.08329 0.07625 0.000001000.00000 140 D63 -0.12795 0.12011 0.000001000.00000 141 D64 -0.17877 0.16119 0.000001000.00000 142 D65 0.05317 -0.02872 0.000001000.00000 143 D66 0.00236 0.01236 0.000001000.00000 144 D67 -0.05892 0.04452 0.000001000.00000 145 D68 -0.04825 0.01892 0.000001000.00000 146 D69 -0.05960 0.02329 0.000001000.00000 147 D70 0.02976 -0.02639 0.000001000.00000 148 D71 0.04043 -0.05199 0.000001000.00000 149 D72 0.02908 -0.04762 0.000001000.00000 150 D73 -0.14840 0.11981 0.000001000.00000 151 D74 -0.13773 0.09421 0.000001000.00000 152 D75 -0.14908 0.09858 0.000001000.00000 153 D76 0.10441 -0.05956 0.000001000.00000 154 D77 0.05099 -0.04788 0.000001000.00000 155 D78 0.18847 -0.13887 0.000001000.00000 156 D79 0.13505 -0.12720 0.000001000.00000 157 D80 0.00198 0.01438 0.000001000.00000 158 D81 -0.05144 0.02606 0.000001000.00000 159 D82 0.05701 -0.05044 0.000001000.00000 160 D83 0.00612 0.00532 0.000001000.00000 161 D84 0.05273 -0.03103 0.000001000.00000 162 D85 -0.04317 0.01288 0.000001000.00000 163 D86 0.00344 -0.02348 0.000001000.00000 164 D87 -0.00751 -0.01040 0.000001000.00000 165 D88 -0.01039 -0.02634 0.000001000.00000 166 D89 0.05354 -0.05380 0.000001000.00000 167 D90 0.06574 -0.07707 0.000001000.00000 168 D91 0.01280 0.01873 0.000001000.00000 169 D92 0.00356 0.03638 0.000001000.00000 RFO step: Lambda0=5.352727448D-05 Lambda=-1.43795495D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02207963 RMS(Int)= 0.00028892 Iteration 2 RMS(Cart)= 0.00030436 RMS(Int)= 0.00008489 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65263 0.00288 0.00000 0.01249 0.01239 2.66502 R2 4.09042 0.00091 0.00000 -0.00850 -0.00865 4.08177 R3 2.06346 0.00078 0.00000 0.00268 0.00268 2.06614 R4 2.81745 0.00050 0.00000 -0.00206 -0.00204 2.81541 R5 4.09636 0.00012 0.00000 -0.01906 -0.01890 4.07746 R6 2.06433 0.00007 0.00000 0.00095 0.00095 2.06529 R7 2.81179 -0.00065 0.00000 0.00108 0.00113 2.81292 R8 2.80329 0.00501 0.00000 0.01749 0.01757 2.82086 R9 2.88716 -0.00512 0.00000 -0.01380 -0.01379 2.87337 R10 2.11921 0.00038 0.00000 0.00249 0.00249 2.12170 R11 2.12771 -0.00101 0.00000 0.00036 0.00044 2.12815 R12 2.08351 -0.00035 0.00000 -0.00061 -0.00061 2.08290 R13 2.64195 -0.00557 0.00000 -0.01169 -0.01173 2.63021 R14 2.79408 0.01084 0.00000 0.03425 0.03426 2.82834 R15 2.08150 0.00094 0.00000 0.00271 0.00271 2.08420 R16 2.63837 -0.00438 0.00000 -0.00938 -0.00928 2.62909 R17 2.11962 0.00130 0.00000 0.00345 0.00345 2.12307 R18 2.12474 0.00136 0.00000 0.00422 0.00422 2.12897 R19 10.07894 0.00208 0.00000 0.09168 0.09160 10.17054 R20 2.08176 -0.00087 0.00000 -0.00239 -0.00239 2.07937 R21 2.64852 -0.00271 0.00000 -0.01105 -0.01099 2.63753 R22 2.08254 -0.00138 0.00000 -0.00348 -0.00348 2.07906 R23 2.30594 0.00076 0.00000 0.00056 0.00056 2.30650 R24 2.66125 0.00118 0.00000 0.00248 0.00250 2.66375 R25 2.30539 0.00114 0.00000 0.00198 0.00199 2.30738 R26 2.65990 0.00143 0.00000 0.00269 0.00268 2.66258 A1 1.85699 -0.00077 0.00000 0.00692 0.00678 1.86377 A2 2.21458 0.00009 0.00000 -0.00728 -0.00729 2.20729 A3 1.86497 0.00004 0.00000 0.00023 0.00022 1.86519 A4 1.54060 0.00049 0.00000 -0.00424 -0.00417 1.53643 A5 1.77506 0.00013 0.00000 0.00934 0.00935 1.78440 A6 2.09271 -0.00007 0.00000 0.00163 0.00161 2.09432 A7 1.89652 -0.00082 0.00000 -0.00956 -0.00966 1.88686 A8 2.20253 0.00053 0.00000 -0.00469 -0.00476 2.19777 A9 1.86860 0.00048 0.00000 0.00086 0.00088 1.86948 A10 1.56207 0.00025 0.00000 -0.00043 -0.00045 1.56162 A11 1.68161 -0.00042 0.00000 0.02903 0.02913 1.71074 A12 2.11302 -0.00062 0.00000 -0.00411 -0.00424 2.10879 A13 1.97761 0.00034 0.00000 -0.00043 -0.00069 1.97691 A14 1.92346 0.00063 0.00000 0.00100 0.00096 1.92441 A15 1.86560 0.00002 0.00000 0.01255 0.01278 1.87838 A16 1.92561 -0.00048 0.00000 -0.00770 -0.00752 1.91809 A17 1.90953 -0.00061 0.00000 -0.00205 -0.00217 1.90736 A18 1.85716 0.00008 0.00000 -0.00294 -0.00301 1.85415 A19 1.64419 0.00143 0.00000 0.00732 0.00744 1.65163 A20 1.70450 -0.00054 0.00000 0.00329 0.00317 1.70766 A21 1.71160 -0.00081 0.00000 -0.00936 -0.00942 1.70218 A22 2.03578 -0.00047 0.00000 -0.00106 -0.00102 2.03476 A23 2.07619 0.00051 0.00000 0.01089 0.01078 2.08697 A24 2.10150 -0.00005 0.00000 -0.01001 -0.00994 2.09156 A25 1.64432 0.00131 0.00000 0.01407 0.01402 1.65834 A26 1.71913 -0.00044 0.00000 -0.00293 -0.00302 1.71611 A27 1.68335 -0.00096 0.00000 -0.01080 -0.01077 1.67258 A28 2.01522 0.00054 0.00000 0.00832 0.00840 2.02362 A29 2.10284 -0.00033 0.00000 -0.00115 -0.00122 2.10162 A30 2.10104 -0.00016 0.00000 -0.00698 -0.00701 2.09403 A31 1.98775 -0.00201 0.00000 -0.00457 -0.00487 1.98288 A32 1.92456 -0.00030 0.00000 -0.00915 -0.00910 1.91546 A33 1.91148 -0.00088 0.00000 -0.00893 -0.00876 1.90272 A34 1.90745 0.00180 0.00000 0.01268 0.01286 1.92031 A35 1.87194 0.00185 0.00000 0.00964 0.00957 1.88151 A36 1.85533 -0.00030 0.00000 0.00118 0.00097 1.85630 A37 0.69470 0.00136 0.00000 -0.00388 -0.00386 0.69083 A38 2.10658 -0.00037 0.00000 0.00005 -0.00001 2.10657 A39 2.06398 0.00057 0.00000 -0.00096 -0.00100 2.06298 A40 2.09664 -0.00010 0.00000 0.00397 0.00393 2.10057 A41 2.05937 0.00130 0.00000 0.00451 0.00437 2.06374 A42 2.11036 -0.00075 0.00000 -0.00398 -0.00392 2.10645 A43 2.09822 -0.00044 0.00000 0.00055 0.00062 2.09883 A44 2.35019 0.00038 0.00000 0.00252 0.00252 2.35271 A45 1.90564 -0.00100 0.00000 -0.00296 -0.00295 1.90268 A46 2.02734 0.00062 0.00000 0.00043 0.00043 2.02777 A47 2.34434 0.00000 0.00000 0.00619 0.00614 2.35047 A48 1.90605 -0.00082 0.00000 -0.00473 -0.00474 1.90130 A49 2.03280 0.00082 0.00000 -0.00146 -0.00139 2.03141 A50 0.98973 0.00056 0.00000 -0.00831 -0.00858 0.98116 A51 1.87878 0.00133 0.00000 0.00687 0.00684 1.88562 D1 -0.11459 0.00014 0.00000 0.01975 0.01977 -0.09482 D2 1.69419 0.00007 0.00000 0.00873 0.00873 1.70292 D3 -1.91312 0.00074 0.00000 -0.00954 -0.00957 -1.92269 D4 -1.86788 0.00008 0.00000 0.02291 0.02298 -1.84491 D5 -0.05910 0.00001 0.00000 0.01188 0.01194 -0.04716 D6 2.61678 0.00068 0.00000 -0.00639 -0.00636 2.61041 D7 1.77149 -0.00001 0.00000 0.03320 0.03321 1.80470 D8 -2.70292 -0.00008 0.00000 0.02218 0.02217 -2.68074 D9 -0.02704 0.00058 0.00000 0.00390 0.00387 -0.02317 D10 -1.01724 -0.00021 0.00000 -0.01226 -0.01212 -1.02936 D11 -3.05133 -0.00097 0.00000 -0.02319 -0.02313 -3.07445 D12 1.10068 -0.00047 0.00000 -0.01262 -0.01263 1.08806 D13 1.21858 -0.00009 0.00000 -0.02013 -0.02003 1.19855 D14 -0.81551 -0.00085 0.00000 -0.03105 -0.03104 -0.84655 D15 -2.94669 -0.00035 0.00000 -0.02048 -0.02054 -2.96722 D16 -2.96663 -0.00004 0.00000 -0.01860 -0.01852 -2.98515 D17 1.28247 -0.00080 0.00000 -0.02952 -0.02953 1.25294 D18 -0.84871 -0.00030 0.00000 -0.01895 -0.01903 -0.86773 D19 3.14155 0.00007 0.00000 -0.00062 -0.00060 3.14095 D20 0.00816 -0.00016 0.00000 -0.00004 -0.00002 0.00814 D21 -1.19829 -0.00071 0.00000 0.01085 0.01078 -1.18750 D22 1.95151 -0.00094 0.00000 0.01143 0.01136 1.96287 D23 0.45617 -0.00007 0.00000 0.01181 0.01184 0.46802 D24 -2.67722 -0.00030 0.00000 0.01239 0.01243 -2.66480 D25 1.19706 0.00091 0.00000 -0.01009 -0.01017 1.18689 D26 -3.03332 0.00062 0.00000 -0.00928 -0.00926 -3.04258 D27 -0.89818 0.00023 0.00000 -0.02119 -0.02113 -0.91930 D28 -1.04298 0.00044 0.00000 -0.00237 -0.00242 -1.04540 D29 1.00982 0.00014 0.00000 -0.00156 -0.00151 1.00831 D30 -3.13822 -0.00025 0.00000 -0.01347 -0.01338 3.13159 D31 3.12458 0.00106 0.00000 0.00017 0.00001 3.12459 D32 -1.10581 0.00077 0.00000 0.00098 0.00092 -1.10489 D33 1.02934 0.00037 0.00000 -0.01093 -0.01095 1.01839 D34 -3.10198 -0.00096 0.00000 -0.00940 -0.00935 -3.11133 D35 0.03772 -0.00088 0.00000 -0.00677 -0.00671 0.03101 D36 1.23038 -0.00004 0.00000 -0.01022 -0.01028 1.22010 D37 -1.91310 0.00004 0.00000 -0.00759 -0.00765 -1.92075 D38 -0.39723 0.00002 0.00000 -0.02682 -0.02679 -0.42402 D39 2.74247 0.00010 0.00000 -0.02419 -0.02416 2.71831 D40 -1.11596 -0.00054 0.00000 -0.03143 -0.03158 -1.14754 D41 -2.87427 -0.00060 0.00000 -0.03881 -0.03890 -2.91317 D42 0.65774 -0.00055 0.00000 -0.03596 -0.03608 0.62165 D43 1.05124 -0.00043 0.00000 -0.04109 -0.04123 1.01001 D44 -0.70708 -0.00049 0.00000 -0.04848 -0.04855 -0.75563 D45 2.82493 -0.00044 0.00000 -0.04563 -0.04573 2.77920 D46 3.06245 0.00000 0.00000 -0.03715 -0.03721 3.02525 D47 1.30414 -0.00006 0.00000 -0.04454 -0.04452 1.25961 D48 -1.44704 -0.00001 0.00000 -0.04169 -0.04171 -1.48874 D49 -0.12428 0.00041 0.00000 0.04546 0.04525 -0.07902 D50 2.02734 0.00108 0.00000 0.05174 0.05160 2.07893 D51 -2.22007 0.00002 0.00000 0.04256 0.04250 -2.17758 D52 -2.29030 -0.00030 0.00000 0.05039 0.05026 -2.24004 D53 -0.13869 0.00036 0.00000 0.05666 0.05661 -0.08208 D54 1.89709 -0.00070 0.00000 0.04749 0.04750 1.94459 D55 1.95543 0.00024 0.00000 0.05965 0.05949 2.01492 D56 -2.17615 0.00091 0.00000 0.06592 0.06583 -2.11031 D57 -0.14037 -0.00015 0.00000 0.05675 0.05673 -0.08364 D58 -0.27732 -0.00025 0.00000 -0.01878 -0.01886 -0.29619 D59 -2.42500 -0.00032 0.00000 -0.02481 -0.02468 -2.44968 D60 1.77791 0.00053 0.00000 -0.01291 -0.01294 1.76496 D61 1.12781 0.00133 0.00000 0.01157 0.01158 1.13939 D62 -1.82752 0.00067 0.00000 0.00491 0.00492 -1.82259 D63 -0.60679 0.00001 0.00000 0.00593 0.00593 -0.60085 D64 2.72107 -0.00065 0.00000 -0.00073 -0.00073 2.72034 D65 2.94024 0.00014 0.00000 0.00661 0.00661 2.94685 D66 -0.01509 -0.00052 0.00000 -0.00005 -0.00006 -0.01514 D67 1.27599 0.00011 0.00000 -0.03453 -0.03461 1.24138 D68 -0.88491 0.00055 0.00000 -0.02901 -0.02902 -0.91393 D69 -2.88928 -0.00097 0.00000 -0.04189 -0.04203 -2.93131 D70 3.04734 0.00037 0.00000 -0.02933 -0.02935 3.01799 D71 0.88645 0.00082 0.00000 -0.02381 -0.02377 0.86268 D72 -1.11792 -0.00071 0.00000 -0.03669 -0.03677 -1.15470 D73 -0.46974 0.00049 0.00000 -0.03024 -0.03030 -0.50004 D74 -2.63064 0.00094 0.00000 -0.02472 -0.02471 -2.65535 D75 1.64818 -0.00059 0.00000 -0.03760 -0.03772 1.61046 D76 1.79643 -0.00042 0.00000 0.01200 0.01202 1.80845 D77 -1.15422 -0.00101 0.00000 -0.00653 -0.00654 -1.16076 D78 -2.76304 0.00047 0.00000 0.02173 0.02169 -2.74135 D79 0.56950 -0.00012 0.00000 0.00320 0.00313 0.57262 D80 -0.01536 0.00074 0.00000 0.02412 0.02406 0.00870 D81 -2.96601 0.00015 0.00000 0.00559 0.00550 -2.96051 D82 0.51158 0.00061 0.00000 -0.04592 -0.04609 0.46550 D83 -0.01803 -0.00010 0.00000 0.00796 0.00798 -0.01005 D84 2.93864 0.00052 0.00000 0.01407 0.01410 2.95275 D85 -2.96980 -0.00065 0.00000 -0.01002 -0.01007 -2.97988 D86 -0.01313 -0.00003 0.00000 -0.00391 -0.00395 -0.01708 D87 0.01545 -0.00039 0.00000 -0.00409 -0.00411 0.01134 D88 -3.11965 -0.00057 0.00000 -0.00365 -0.00366 -3.12331 D89 -0.72603 -0.00015 0.00000 0.02902 0.02905 -0.69698 D90 2.41756 -0.00023 0.00000 0.02625 0.02627 2.44383 D91 -0.03237 0.00076 0.00000 0.00657 0.00656 -0.02581 D92 3.10772 0.00082 0.00000 0.00868 0.00866 3.11638 Item Value Threshold Converged? Maximum Force 0.010839 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.116917 0.001800 NO RMS Displacement 0.022093 0.001200 NO Predicted change in Energy=-7.498054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417922 0.780589 -0.981622 2 6 0 0.384966 -0.627447 -1.053787 3 6 0 -2.304675 -0.763207 -0.664600 4 6 0 -1.225969 -1.325765 0.200372 5 6 0 -1.291816 1.385256 0.191701 6 6 0 -2.302315 0.756451 -0.715813 7 1 0 -2.227027 -1.180706 -1.703948 8 1 0 -3.291115 -1.119992 -0.254856 9 1 0 -2.137166 1.100399 -1.772523 10 1 0 -3.319400 1.135526 -0.414037 11 1 0 -1.172056 2.477576 0.097302 12 1 0 -1.031885 -2.406700 0.106534 13 6 0 -0.896689 0.740946 1.359744 14 1 0 -0.471057 1.310908 2.199247 15 6 0 -0.856769 -0.654201 1.362240 16 1 0 -0.384701 -1.193748 2.196783 17 1 0 0.086688 1.478875 -1.754994 18 1 0 -0.016667 -1.217860 -1.881156 19 6 0 1.556061 1.141256 -0.090435 20 6 0 1.520129 -1.134674 -0.235344 21 8 0 2.033956 2.189467 0.312814 22 8 0 1.965338 -2.242094 0.022103 23 8 0 2.189683 -0.039791 0.346153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410269 0.000000 3 C 3.145845 2.721041 0.000000 4 C 2.921680 2.157701 1.492734 0.000000 5 C 2.159980 2.900657 2.524881 2.711835 0.000000 6 C 2.733299 3.041525 1.520522 2.516652 1.496691 7 H 3.371081 2.747965 1.122756 2.156292 3.324494 8 H 4.230526 3.794003 1.126166 2.124713 3.236183 9 H 2.693748 3.140571 2.174530 3.257126 2.157298 10 H 3.796803 4.152070 2.167403 3.289059 2.130817 11 H 2.563566 3.659302 3.516532 3.805120 1.102913 12 H 3.666720 2.553341 2.217141 1.102223 3.801809 13 C 2.685473 3.056185 2.888402 2.392460 1.391253 14 H 3.345064 3.882297 3.983180 3.393735 2.170119 15 C 3.029381 2.716580 2.493269 1.391849 2.391404 16 H 3.826809 3.388110 3.472632 2.170442 3.390350 17 H 1.093354 2.239923 3.454636 3.662313 2.387187 18 H 2.234239 1.092902 2.630913 2.409733 3.563559 19 C 1.489851 2.329769 4.343032 3.729672 2.872202 20 C 2.332386 1.488531 3.866701 2.787009 3.799928 21 O 2.504410 3.538611 5.338290 4.795478 3.423768 22 O 3.540985 2.502439 4.570741 3.325038 4.878062 23 O 2.361175 2.358427 4.663068 3.652624 3.765030 6 7 8 9 10 6 C 0.000000 7 H 2.175926 0.000000 8 H 2.170540 1.798843 0.000000 9 H 1.123482 2.283904 2.926610 0.000000 10 H 1.126601 2.867417 2.261305 1.801220 0.000000 11 H 2.213801 4.211946 4.190099 2.514816 2.583342 12 H 3.506533 2.491841 2.624946 4.129437 4.248658 13 C 2.506783 3.853408 3.435594 3.388080 3.028452 14 H 3.486905 4.952424 4.459218 4.312214 3.869506 15 C 2.897903 3.399459 2.959392 3.813761 3.524604 16 H 3.995464 4.313935 3.803053 4.908119 4.566657 17 H 2.703541 3.525515 4.518195 2.255899 3.676615 18 H 3.237300 2.217764 3.657382 3.143667 4.312646 19 C 3.927625 4.722996 5.351205 4.058450 4.886192 20 C 4.291653 4.024934 4.811306 4.553491 5.348531 21 O 4.681330 5.794943 6.295328 4.788837 5.504319 22 O 5.267699 4.656363 5.382018 5.587798 6.287050 23 O 4.683996 5.001193 5.618469 4.950803 5.684124 11 12 13 14 15 11 H 0.000000 12 H 4.886296 0.000000 13 C 2.164594 3.390648 0.000000 14 H 2.504134 4.302858 1.100357 0.000000 15 C 3.392271 2.163034 1.395720 2.170486 0.000000 16 H 4.301903 2.501847 2.169287 2.506145 1.100192 17 H 2.452109 4.451313 3.348606 3.996913 3.893234 18 H 4.348042 2.528818 3.887775 4.821911 3.397514 19 C 3.043619 4.395936 2.877368 3.062781 3.340011 20 C 4.517396 2.871882 3.450111 3.984084 2.903924 21 O 3.226137 5.528714 3.432630 3.256621 4.188559 22 O 5.667820 3.002926 4.344998 4.826986 3.504520 23 O 4.207179 4.004769 3.341049 3.512532 3.269679 16 17 18 19 20 16 H 0.000000 17 H 4.793919 0.000000 18 H 4.094584 2.701662 0.000000 19 C 3.801337 2.245841 3.353444 0.000000 20 C 3.089840 3.345853 2.253300 2.280822 0.000000 21 O 4.565674 2.927904 4.541853 1.220548 3.407992 22 O 3.369116 4.531336 2.932541 3.409872 1.221011 23 O 3.374004 3.338226 3.349139 1.409595 1.408975 21 22 23 21 O 0.000000 22 O 4.441616 0.000000 23 O 2.234939 2.237292 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286069 -0.706804 -1.032253 2 6 0 -0.261675 0.703168 -1.016645 3 6 0 2.394430 0.829346 -0.439367 4 6 0 1.254904 1.332256 0.383322 5 6 0 1.346835 -1.372787 0.214987 6 6 0 2.409887 -0.684341 -0.582538 7 1 0 2.382666 1.309092 -1.454396 8 1 0 3.347770 1.165741 0.056848 9 1 0 2.319192 -0.964022 -1.666865 10 1 0 3.408002 -1.075669 -0.236333 11 1 0 1.244012 -2.457935 0.046760 12 1 0 1.057325 2.415846 0.342223 13 6 0 0.868235 -0.803113 1.390571 14 1 0 0.392709 -1.425536 2.163391 15 6 0 0.815037 0.589045 1.474835 16 1 0 0.283016 1.074099 2.306758 17 1 0 0.102844 -1.354789 -1.822370 18 1 0 0.188899 1.345133 -1.777761 19 6 0 -1.477912 -1.127304 -0.243363 20 6 0 -1.453887 1.153388 -0.247452 21 8 0 -1.971818 -2.200726 0.062515 22 8 0 -1.925808 2.240621 0.045947 23 8 0 -2.150517 0.021471 0.220183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579108 0.8592346 0.6514860 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7313892946 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512019190872E-01 A.U. after 14 cycles Convg = 0.7438D-08 -V/T = 0.9989 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 -0.000909872 -0.000674912 -0.000242515 2 6 0.000659640 0.000834470 -0.000066418 3 6 0.001201045 -0.001770296 0.000526311 4 6 -0.002039759 -0.000780207 -0.002912623 5 6 -0.002737134 0.000202808 -0.004810800 6 6 0.001905543 0.002915252 0.002089871 7 1 0.000246374 -0.000068268 0.000279468 8 1 0.000258754 0.000027986 0.000373853 9 1 0.000293539 0.000378767 0.000805342 10 1 0.000899884 0.000173973 0.000303084 11 1 -0.000125233 -0.000426102 -0.000015903 12 1 -0.000396564 -0.000205122 -0.000326347 13 6 -0.000207733 0.000100255 0.001339509 14 1 -0.000030403 0.000196842 0.000324117 15 6 0.001202111 -0.000403207 0.001512688 16 1 -0.000153747 -0.000285292 0.000556032 17 1 -0.000344779 -0.000574588 -0.000171828 18 1 0.000425418 -0.000049459 0.000003889 19 6 0.000069704 -0.000584846 0.000437837 20 6 -0.000821215 0.000118431 0.000675148 21 8 -0.000019233 -0.000270041 -0.000183655 22 8 0.000058227 0.000985391 -0.000116561 23 8 0.000565433 0.000158163 -0.000380500 ------------------------------------------------------------------- Cartesian Forces: Max 0.004810800 RMS 0.001081159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004463205 RMS 0.000538165 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 21 25 26 27 28 33 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 --- -0.05731 -0.00264 0.00423 0.00994 0.01157 Eigenvalues --- 0.01444 0.01641 0.01870 0.02396 0.02447 Eigenvalues --- 0.02732 0.03184 0.03330 0.03508 0.03747 Eigenvalues --- 0.04128 0.04267 0.04577 0.04902 0.05111 Eigenvalues --- 0.05270 0.06541 0.07111 0.07295 0.07386 Eigenvalues --- 0.07601 0.08502 0.08934 0.09660 0.10341 Eigenvalues --- 0.10549 0.12731 0.13286 0.14590 0.15565 Eigenvalues --- 0.15842 0.16204 0.19915 0.23026 0.25349 Eigenvalues --- 0.26248 0.29373 0.30542 0.31460 0.31511 Eigenvalues --- 0.31615 0.31671 0.31698 0.31775 0.32019 Eigenvalues --- 0.33728 0.34359 0.34554 0.36383 0.40541 Eigenvalues --- 0.44881 0.47592 0.49015 0.54138 0.62354 Eigenvalues --- 0.68521 0.92357 1.026661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D8 D6 1 0.55593 0.51160 0.15288 -0.14924 0.14614 D39 D78 D24 R19 D79 1 0.14044 -0.13553 -0.13492 0.12690 -0.12378 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08779 -0.11900 -0.00057 -0.05731 2 R2 -0.40740 0.51160 0.00080 -0.00264 3 R3 0.01525 -0.00897 0.00090 0.00423 4 R4 0.01353 0.01651 -0.00028 0.00994 5 R5 -0.37627 0.55593 0.00020 0.01157 6 R6 0.01551 -0.01247 0.00015 0.01444 7 R7 0.01856 0.00283 -0.00012 0.01641 8 R8 0.02332 0.00628 -0.00002 0.01870 9 R9 0.00266 -0.01692 0.00008 0.02396 10 R10 -0.00201 0.00008 0.00028 0.02447 11 R11 0.01021 -0.00315 -0.00009 0.02732 12 R12 0.00868 -0.00229 -0.00032 0.03184 13 R13 0.06838 -0.10988 -0.00010 0.03330 14 R14 0.02749 -0.00138 0.00010 0.03508 15 R15 0.00833 -0.00279 -0.00020 0.03747 16 R16 0.05041 -0.09718 0.00000 0.04128 17 R17 -0.00238 -0.00211 0.00011 0.04267 18 R18 -0.00400 -0.00083 0.00025 0.04577 19 R19 0.08977 0.12690 0.00005 0.04902 20 R20 -0.00368 0.00285 0.00009 0.05111 21 R21 -0.03567 0.08917 0.00001 0.05270 22 R22 -0.00359 0.00220 -0.00031 0.06541 23 R23 -0.00023 -0.00204 -0.00026 0.07111 24 R24 -0.01047 -0.00314 0.00006 0.07295 25 R25 0.00808 0.00212 0.00023 0.07386 26 R26 -0.01082 0.00844 0.00013 0.07601 27 A1 0.04518 -0.01336 0.00013 0.08502 28 A2 -0.07262 0.03732 0.00072 0.08934 29 A3 -0.02286 0.02440 -0.00036 0.09660 30 A4 0.07844 -0.05339 -0.00001 0.10341 31 A5 0.04704 -0.06402 -0.00058 0.10549 32 A6 0.00799 0.00393 -0.00023 0.12731 33 A7 -0.01857 -0.02061 0.00024 0.13286 34 A8 -0.07891 0.04333 0.00011 0.14590 35 A9 -0.01410 0.01790 -0.00016 0.15565 36 A10 0.12170 -0.06573 0.00009 0.15842 37 A11 0.08266 -0.07058 -0.00028 0.16204 38 A12 0.00170 0.01526 -0.00018 0.19915 39 A13 -0.02832 0.02064 -0.00069 0.23026 40 A14 -0.02769 0.01767 -0.00047 0.25349 41 A15 0.00765 -0.02282 -0.00011 0.26248 42 A16 0.00902 0.00580 -0.00222 0.29373 43 A17 -0.00417 -0.02249 0.00031 0.30542 44 A18 0.04875 -0.00133 -0.00047 0.31460 45 A19 0.06397 -0.05571 0.00025 0.31511 46 A20 0.05109 -0.03448 0.00102 0.31615 47 A21 0.05568 -0.04197 0.00024 0.31671 48 A22 -0.00426 0.00678 0.00081 0.31698 49 A23 -0.04018 0.02795 -0.00031 0.31775 50 A24 -0.02302 0.01746 -0.00186 0.32019 51 A25 0.04720 -0.05316 -0.00461 0.33728 52 A26 0.06376 -0.04223 -0.00007 0.34359 53 A27 0.05835 -0.03638 0.00280 0.34554 54 A28 -0.00696 0.01076 -0.00037 0.36383 55 A29 -0.04147 0.02777 0.00123 0.40541 56 A30 -0.01589 0.01136 -0.00062 0.44881 57 A31 0.00005 0.01278 0.00042 0.47592 58 A32 -0.00226 0.00539 -0.00056 0.49015 59 A33 0.00150 -0.01793 0.00094 0.54138 60 A34 -0.00967 0.01195 0.00091 0.62354 61 A35 0.00188 -0.01158 0.00014 0.68521 62 A36 0.00939 -0.00228 -0.00047 0.92357 63 A37 0.02378 -0.03098 -0.00056 1.02666 64 A38 -0.00142 0.00854 0.000001000.00000 65 A39 -0.02476 0.01859 0.000001000.00000 66 A40 0.03327 -0.02850 0.000001000.00000 67 A41 -0.00653 0.01640 0.000001000.00000 68 A42 -0.01001 0.00976 0.000001000.00000 69 A43 0.02432 -0.03136 0.000001000.00000 70 A44 -0.01205 0.00318 0.000001000.00000 71 A45 0.01772 -0.02305 0.000001000.00000 72 A46 -0.00566 0.01999 0.000001000.00000 73 A47 0.00316 0.00457 0.000001000.00000 74 A48 0.01021 -0.01576 0.000001000.00000 75 A49 -0.01336 0.01119 0.000001000.00000 76 A50 -0.04849 0.04286 0.000001000.00000 77 A51 0.00940 -0.00277 0.000001000.00000 78 D1 0.02327 0.00100 0.000001000.00000 79 D2 0.13064 -0.08174 0.000001000.00000 80 D3 -0.05648 0.08138 0.000001000.00000 81 D4 -0.08462 0.06576 0.000001000.00000 82 D5 0.02275 -0.01698 0.000001000.00000 83 D6 -0.16437 0.14614 0.000001000.00000 84 D7 0.08576 -0.06651 0.000001000.00000 85 D8 0.19313 -0.14924 0.000001000.00000 86 D9 0.00600 0.01388 0.000001000.00000 87 D10 -0.00569 -0.00401 0.000001000.00000 88 D11 -0.01953 0.00344 0.000001000.00000 89 D12 -0.03015 0.00909 0.000001000.00000 90 D13 -0.04643 0.01415 0.000001000.00000 91 D14 -0.06027 0.02160 0.000001000.00000 92 D15 -0.07089 0.02725 0.000001000.00000 93 D16 -0.01601 0.00029 0.000001000.00000 94 D17 -0.02984 0.00773 0.000001000.00000 95 D18 -0.04047 0.01338 0.000001000.00000 96 D19 0.00316 0.01678 0.000001000.00000 97 D20 0.00149 -0.00184 0.000001000.00000 98 D21 0.06439 -0.01583 0.000001000.00000 99 D22 0.06273 -0.03444 0.000001000.00000 100 D23 0.18760 -0.11631 0.000001000.00000 101 D24 0.18593 -0.13492 0.000001000.00000 102 D25 -0.02713 0.01052 0.000001000.00000 103 D26 -0.01046 0.00078 0.000001000.00000 104 D27 -0.00852 0.00040 0.000001000.00000 105 D28 0.01303 -0.00449 0.000001000.00000 106 D29 0.02970 -0.01423 0.000001000.00000 107 D30 0.03163 -0.01461 0.000001000.00000 108 D31 -0.01417 -0.00426 0.000001000.00000 109 D32 0.00250 -0.01400 0.000001000.00000 110 D33 0.00444 -0.01438 0.000001000.00000 111 D34 0.00074 -0.04010 0.000001000.00000 112 D35 -0.01119 -0.02197 0.000001000.00000 113 D36 -0.00737 0.00467 0.000001000.00000 114 D37 -0.01930 0.02280 0.000001000.00000 115 D38 -0.20150 0.12230 0.000001000.00000 116 D39 -0.21342 0.14044 0.000001000.00000 117 D40 0.01821 -0.03085 0.000001000.00000 118 D41 -0.07253 0.03629 0.000001000.00000 119 D42 0.11334 -0.10747 0.000001000.00000 120 D43 -0.01171 0.00527 0.000001000.00000 121 D44 -0.10246 0.07240 0.000001000.00000 122 D45 0.08341 -0.07136 0.000001000.00000 123 D46 0.03595 0.00023 0.000001000.00000 124 D47 -0.05480 0.06736 0.000001000.00000 125 D48 0.13107 -0.07639 0.000001000.00000 126 D49 0.01704 -0.00738 0.000001000.00000 127 D50 0.00269 0.02160 0.000001000.00000 128 D51 0.01356 0.01167 0.000001000.00000 129 D52 0.06688 -0.04983 0.000001000.00000 130 D53 0.05253 -0.02085 0.000001000.00000 131 D54 0.06340 -0.03077 0.000001000.00000 132 D55 0.00537 -0.03858 0.000001000.00000 133 D56 -0.00898 -0.00959 0.000001000.00000 134 D57 0.00189 -0.01952 0.000001000.00000 135 D58 0.04910 -0.01360 0.000001000.00000 136 D59 0.08149 -0.01077 0.000001000.00000 137 D60 0.04588 -0.00515 0.000001000.00000 138 D61 -0.03581 0.03296 0.000001000.00000 139 D62 -0.08721 0.06888 0.000001000.00000 140 D63 -0.13486 0.11695 0.000001000.00000 141 D64 -0.18627 0.15288 0.000001000.00000 142 D65 0.05304 -0.02921 0.000001000.00000 143 D66 0.00164 0.00671 0.000001000.00000 144 D67 -0.05561 0.05235 0.000001000.00000 145 D68 -0.04528 0.02687 0.000001000.00000 146 D69 -0.05237 0.02970 0.000001000.00000 147 D70 0.03934 -0.02064 0.000001000.00000 148 D71 0.04966 -0.04613 0.000001000.00000 149 D72 0.04258 -0.04329 0.000001000.00000 150 D73 -0.14511 0.12229 0.000001000.00000 151 D74 -0.13478 0.09680 0.000001000.00000 152 D75 -0.14187 0.09963 0.000001000.00000 153 D76 0.10377 -0.05628 0.000001000.00000 154 D77 0.05412 -0.04453 0.000001000.00000 155 D78 0.18671 -0.13553 0.000001000.00000 156 D79 0.13706 -0.12378 0.000001000.00000 157 D80 -0.00356 0.01320 0.000001000.00000 158 D81 -0.05320 0.02496 0.000001000.00000 159 D82 0.07081 -0.03969 0.000001000.00000 160 D83 0.00222 0.00262 0.000001000.00000 161 D84 0.04975 -0.02878 0.000001000.00000 162 D85 -0.04372 0.01056 0.000001000.00000 163 D86 0.00381 -0.02085 0.000001000.00000 164 D87 -0.00853 -0.01180 0.000001000.00000 165 D88 -0.00979 -0.02647 0.000001000.00000 166 D89 0.04552 -0.06323 0.000001000.00000 167 D90 0.05812 -0.08239 0.000001000.00000 168 D91 0.01173 0.02119 0.000001000.00000 169 D92 0.00226 0.03559 0.000001000.00000 RFO step: Lambda0=5.601333845D-06 Lambda=-2.88757218D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06714299 RMS(Int)= 0.00241340 Iteration 2 RMS(Cart)= 0.00269936 RMS(Int)= 0.00070222 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00070221 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66502 -0.00093 0.00000 -0.01127 -0.01179 2.65323 R2 4.08177 -0.00017 0.00000 0.03373 0.03396 4.11573 R3 2.06614 -0.00014 0.00000 -0.00173 -0.00173 2.06440 R4 2.81541 0.00017 0.00000 -0.00201 -0.00206 2.81336 R5 4.07746 0.00050 0.00000 0.04543 0.04506 4.12253 R6 2.06529 -0.00013 0.00000 -0.00068 -0.00068 2.06461 R7 2.81292 -0.00001 0.00000 0.00188 0.00248 2.81539 R8 2.82086 -0.00181 0.00000 -0.01681 -0.01639 2.80446 R9 2.87337 0.00190 0.00000 0.01426 0.01419 2.88756 R10 2.12170 -0.00022 0.00000 0.00087 0.00087 2.12257 R11 2.12815 0.00017 0.00000 0.00080 0.00119 2.12933 R12 2.08290 0.00016 0.00000 0.00115 0.00115 2.08405 R13 2.63021 0.00196 0.00000 0.00654 0.00692 2.63713 R14 2.82834 -0.00446 0.00000 -0.04467 -0.04449 2.78385 R15 2.08420 -0.00043 0.00000 -0.00383 -0.00383 2.08038 R16 2.62909 0.00191 0.00000 0.00909 0.00903 2.63811 R17 2.12307 -0.00060 0.00000 -0.00576 -0.00576 2.11731 R18 2.12897 -0.00067 0.00000 -0.00421 -0.00421 2.12476 R19 10.17054 -0.00036 0.00000 0.18293 0.18250 10.35304 R20 2.07937 0.00034 0.00000 0.00239 0.00239 2.08177 R21 2.63753 0.00107 0.00000 0.01015 0.01049 2.64802 R22 2.07906 0.00050 0.00000 0.00365 0.00365 2.08271 R23 2.30650 -0.00030 0.00000 -0.00112 -0.00112 2.30538 R24 2.66375 -0.00051 0.00000 -0.00439 -0.00420 2.65955 R25 2.30738 -0.00067 0.00000 -0.00233 -0.00241 2.30497 R26 2.66258 -0.00027 0.00000 -0.00130 -0.00113 2.66145 A1 1.86377 0.00050 0.00000 0.02315 0.02171 1.88548 A2 2.20729 -0.00024 0.00000 -0.01362 -0.01368 2.19361 A3 1.86519 -0.00015 0.00000 0.00306 0.00340 1.86859 A4 1.53643 -0.00025 0.00000 -0.00066 0.00027 1.53670 A5 1.78440 0.00002 0.00000 -0.02332 -0.02285 1.76155 A6 2.09432 0.00028 0.00000 0.01023 0.01008 2.10440 A7 1.88686 0.00004 0.00000 -0.01495 -0.01677 1.87009 A8 2.19777 -0.00022 0.00000 -0.00549 -0.00571 2.19206 A9 1.86948 0.00000 0.00000 -0.00301 -0.00314 1.86634 A10 1.56162 -0.00004 0.00000 -0.01045 -0.01000 1.55162 A11 1.71074 0.00020 0.00000 0.06049 0.06133 1.77207 A12 2.10879 0.00015 0.00000 -0.00600 -0.00595 2.10283 A13 1.97691 -0.00001 0.00000 0.00820 0.00526 1.98217 A14 1.92441 -0.00020 0.00000 -0.01642 -0.01459 1.90982 A15 1.87838 -0.00015 0.00000 0.00843 0.00834 1.88672 A16 1.91809 0.00011 0.00000 -0.00189 -0.00201 1.91608 A17 1.90736 0.00016 0.00000 0.00603 0.00715 1.91451 A18 1.85415 0.00010 0.00000 -0.00472 -0.00449 1.84966 A19 1.65163 -0.00046 0.00000 -0.01308 -0.01283 1.63880 A20 1.70766 0.00024 0.00000 0.01525 0.01600 1.72367 A21 1.70218 0.00026 0.00000 -0.01795 -0.01863 1.68355 A22 2.03476 0.00021 0.00000 -0.00541 -0.00453 2.03023 A23 2.08697 -0.00021 0.00000 0.01424 0.01297 2.09994 A24 2.09156 -0.00003 0.00000 -0.00241 -0.00221 2.08935 A25 1.65834 -0.00034 0.00000 0.00642 0.00681 1.66515 A26 1.71611 0.00022 0.00000 -0.01006 -0.00968 1.70643 A27 1.67258 0.00025 0.00000 -0.00014 -0.00094 1.67164 A28 2.02362 -0.00012 0.00000 0.00419 0.00458 2.02820 A29 2.10162 0.00006 0.00000 -0.00793 -0.00862 2.09300 A30 2.09403 0.00001 0.00000 0.00507 0.00541 2.09944 A31 1.98288 0.00073 0.00000 0.00879 0.00667 1.98954 A32 1.91546 0.00008 0.00000 0.00687 0.00736 1.92282 A33 1.90272 0.00027 0.00000 0.00791 0.00873 1.91145 A34 1.92031 -0.00068 0.00000 -0.00981 -0.00920 1.91111 A35 1.88151 -0.00065 0.00000 -0.01906 -0.01845 1.86306 A36 1.85630 0.00022 0.00000 0.00484 0.00433 1.86063 A37 0.69083 -0.00045 0.00000 -0.01641 -0.01767 0.67317 A38 2.10657 0.00008 0.00000 0.00206 0.00242 2.10899 A39 2.06298 -0.00013 0.00000 0.00049 -0.00037 2.06261 A40 2.10057 0.00005 0.00000 0.00026 0.00059 2.10116 A41 2.06374 -0.00058 0.00000 0.00073 0.00038 2.06411 A42 2.10645 0.00031 0.00000 -0.00075 -0.00059 2.10585 A43 2.09883 0.00029 0.00000 -0.00051 -0.00031 2.09852 A44 2.35271 -0.00013 0.00000 0.00042 0.00052 2.35322 A45 1.90268 0.00034 0.00000 0.00185 0.00166 1.90434 A46 2.02777 -0.00021 0.00000 -0.00228 -0.00218 2.02558 A47 2.35047 0.00027 0.00000 0.00724 0.00731 2.35778 A48 1.90130 0.00026 0.00000 0.00326 0.00300 1.90430 A49 2.03141 -0.00053 0.00000 -0.01049 -0.01036 2.02105 A50 0.98116 -0.00041 0.00000 -0.02665 -0.02909 0.95206 A51 1.88562 -0.00044 0.00000 -0.00449 -0.00447 1.88115 D1 -0.09482 0.00013 0.00000 0.08849 0.08865 -0.00617 D2 1.70292 0.00000 0.00000 0.05955 0.05918 1.76210 D3 -1.92269 -0.00011 0.00000 0.02761 0.02774 -1.89495 D4 -1.84491 0.00016 0.00000 0.07671 0.07715 -1.76775 D5 -0.04716 0.00003 0.00000 0.04777 0.04768 0.00052 D6 2.61041 -0.00007 0.00000 0.01583 0.01624 2.62666 D7 1.80470 0.00030 0.00000 0.07329 0.07351 1.87821 D8 -2.68074 0.00017 0.00000 0.04436 0.04405 -2.63670 D9 -0.02317 0.00006 0.00000 0.01241 0.01261 -0.01056 D10 -1.02936 -0.00008 0.00000 -0.06504 -0.06462 -1.09398 D11 -3.07445 0.00009 0.00000 -0.06894 -0.06902 3.13971 D12 1.08806 -0.00003 0.00000 -0.07204 -0.07238 1.01567 D13 1.19855 -0.00032 0.00000 -0.07535 -0.07485 1.12370 D14 -0.84655 -0.00016 0.00000 -0.07925 -0.07925 -0.92580 D15 -2.96722 -0.00028 0.00000 -0.08235 -0.08261 -3.04983 D16 -2.98515 -0.00009 0.00000 -0.06703 -0.06632 -3.05147 D17 1.25294 0.00007 0.00000 -0.07092 -0.07071 1.18223 D18 -0.86773 -0.00005 0.00000 -0.07402 -0.07408 -0.94181 D19 3.14095 -0.00029 0.00000 -0.00242 -0.00203 3.13892 D20 0.00814 0.00000 0.00000 -0.00035 -0.00032 0.00783 D21 -1.18750 0.00022 0.00000 0.01456 0.01360 -1.17390 D22 1.96287 0.00051 0.00000 0.01662 0.01531 1.97818 D23 0.46802 0.00000 0.00000 0.00257 0.00270 0.47072 D24 -2.66480 0.00030 0.00000 0.00463 0.00442 -2.66038 D25 1.18689 -0.00069 0.00000 -0.07380 -0.07466 1.11223 D26 -3.04258 -0.00052 0.00000 -0.07942 -0.07935 -3.12193 D27 -0.91930 -0.00043 0.00000 -0.08263 -0.08250 -1.00180 D28 -1.04540 -0.00044 0.00000 -0.05998 -0.06085 -1.10625 D29 1.00831 -0.00027 0.00000 -0.06561 -0.06553 0.94278 D30 3.13159 -0.00018 0.00000 -0.06881 -0.06868 3.06291 D31 3.12459 -0.00060 0.00000 -0.05673 -0.05819 3.06639 D32 -1.10489 -0.00043 0.00000 -0.06236 -0.06288 -1.16777 D33 1.01839 -0.00034 0.00000 -0.06557 -0.06603 0.95236 D34 -3.11133 0.00023 0.00000 -0.00676 -0.00745 -3.11879 D35 0.03101 -0.00010 0.00000 -0.02053 -0.02094 0.01006 D36 1.22010 0.00011 0.00000 -0.01324 -0.01270 1.20740 D37 -1.92075 -0.00022 0.00000 -0.02701 -0.02619 -1.94694 D38 -0.42402 0.00000 0.00000 -0.03663 -0.03693 -0.46095 D39 2.71831 -0.00032 0.00000 -0.05040 -0.05042 2.66790 D40 -1.14754 0.00014 0.00000 -0.08633 -0.08460 -1.23215 D41 -2.91317 0.00006 0.00000 -0.09575 -0.09519 -3.00837 D42 0.62165 0.00013 0.00000 -0.11225 -0.11170 0.50996 D43 1.01001 0.00012 0.00000 -0.09532 -0.09449 0.91552 D44 -0.75563 0.00004 0.00000 -0.10474 -0.10508 -0.86070 D45 2.77920 0.00011 0.00000 -0.12124 -0.12158 2.65762 D46 3.02525 0.00004 0.00000 -0.10488 -0.10290 2.92234 D47 1.25961 -0.00003 0.00000 -0.11429 -0.11349 1.14612 D48 -1.48874 0.00004 0.00000 -0.13080 -0.13000 -1.61874 D49 -0.07902 0.00003 0.00000 0.13066 0.13116 0.05213 D50 2.07893 -0.00027 0.00000 0.12942 0.12960 2.20854 D51 -2.17758 0.00019 0.00000 0.14357 0.14411 -2.03347 D52 -2.24004 0.00021 0.00000 0.14761 0.14794 -2.09209 D53 -0.08208 -0.00009 0.00000 0.14637 0.14639 0.06431 D54 1.94459 0.00037 0.00000 0.16053 0.16090 2.10549 D55 2.01492 -0.00006 0.00000 0.15091 0.15040 2.16531 D56 -2.11031 -0.00036 0.00000 0.14967 0.14884 -1.96147 D57 -0.08364 0.00010 0.00000 0.16382 0.16335 0.07971 D58 -0.29619 0.00033 0.00000 -0.02346 -0.02688 -0.32307 D59 -2.44968 0.00034 0.00000 -0.04247 -0.04319 -2.49287 D60 1.76496 0.00008 0.00000 -0.04076 -0.04202 1.72295 D61 1.13939 -0.00030 0.00000 0.00862 0.00834 1.14774 D62 -1.82259 -0.00043 0.00000 0.01199 0.01165 -1.81094 D63 -0.60085 0.00013 0.00000 0.03141 0.03184 -0.56901 D64 2.72034 0.00000 0.00000 0.03477 0.03515 2.75549 D65 2.94685 0.00015 0.00000 0.01487 0.01515 2.96199 D66 -0.01514 0.00001 0.00000 0.01824 0.01846 0.00331 D67 1.24138 -0.00020 0.00000 -0.08363 -0.08449 1.15689 D68 -0.91393 -0.00032 0.00000 -0.09151 -0.09190 -1.00583 D69 -2.93131 0.00015 0.00000 -0.08143 -0.08224 -3.01354 D70 3.01799 -0.00015 0.00000 -0.09087 -0.09101 2.92698 D71 0.86268 -0.00027 0.00000 -0.09875 -0.09843 0.76425 D72 -1.15470 0.00020 0.00000 -0.08867 -0.08876 -1.24346 D73 -0.50004 -0.00030 0.00000 -0.08588 -0.08584 -0.58589 D74 -2.65535 -0.00042 0.00000 -0.09376 -0.09326 -2.74861 D75 1.61046 0.00005 0.00000 -0.08367 -0.08360 1.52686 D76 1.80845 0.00037 0.00000 0.01361 0.01373 1.82218 D77 -1.16076 0.00040 0.00000 -0.00477 -0.00461 -1.16537 D78 -2.74135 0.00013 0.00000 0.01949 0.01943 -2.72192 D79 0.57262 0.00016 0.00000 0.00111 0.00109 0.57372 D80 0.00870 -0.00005 0.00000 0.02434 0.02446 0.03316 D81 -2.96051 -0.00002 0.00000 0.00596 0.00612 -2.95439 D82 0.46550 -0.00029 0.00000 -0.13948 -0.14006 0.32543 D83 -0.01005 -0.00001 0.00000 0.02598 0.02601 0.01596 D84 2.95275 0.00012 0.00000 0.02260 0.02269 2.97543 D85 -2.97988 0.00001 0.00000 0.00748 0.00757 -2.97230 D86 -0.01708 0.00015 0.00000 0.00410 0.00425 -0.01283 D87 0.01134 -0.00006 0.00000 -0.01254 -0.01281 -0.00147 D88 -3.12331 0.00017 0.00000 -0.01092 -0.01147 -3.13478 D89 -0.69698 -0.00017 0.00000 0.04697 0.04706 -0.64992 D90 2.44383 0.00017 0.00000 0.06151 0.06122 2.50504 D91 -0.02581 0.00010 0.00000 0.02028 0.02068 -0.00513 D92 3.11638 -0.00015 0.00000 0.00934 0.01010 3.12648 Item Value Threshold Converged? Maximum Force 0.004463 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.295719 0.001800 NO RMS Displacement 0.067505 0.001200 NO Predicted change in Energy=-1.506398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404083 0.728206 -1.005743 2 6 0 0.408299 -0.675741 -1.020441 3 6 0 -2.293241 -0.733839 -0.704393 4 6 0 -1.278371 -1.336790 0.195005 5 6 0 -1.283020 1.384610 0.205160 6 6 0 -2.315621 0.793481 -0.663443 7 1 0 -2.114489 -1.083347 -1.756772 8 1 0 -3.304048 -1.136400 -0.411344 9 1 0 -2.215970 1.209210 -1.699113 10 1 0 -3.309033 1.144224 -0.270598 11 1 0 -1.125554 2.469491 0.104203 12 1 0 -1.132242 -2.426319 0.106643 13 6 0 -0.887955 0.720994 1.368102 14 1 0 -0.443521 1.274254 2.210691 15 6 0 -0.895385 -0.680254 1.365362 16 1 0 -0.445185 -1.239283 2.201709 17 1 0 0.032600 1.372745 -1.805734 18 1 0 0.040611 -1.304286 -1.834928 19 6 0 1.547030 1.159583 -0.154859 20 6 0 1.564365 -1.114917 -0.189620 21 8 0 2.002109 2.236849 0.192549 22 8 0 2.045512 -2.191952 0.120618 23 8 0 2.224464 0.020548 0.318824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404030 0.000000 3 C 3.082847 2.720585 0.000000 4 C 2.921756 2.181548 1.484059 0.000000 5 C 2.177951 2.933889 2.517074 2.721423 0.000000 6 C 2.741938 3.115414 1.528032 2.520095 1.473151 7 H 3.192017 2.659471 1.123213 2.138401 3.260572 8 H 4.192887 3.790083 1.126794 2.123955 3.289396 9 H 2.752600 3.301579 2.184233 3.308911 2.127773 10 H 3.807984 4.206316 2.178791 3.239723 2.094961 11 H 2.569795 3.675597 3.504089 3.810430 1.100888 12 H 3.680859 2.590002 2.206851 1.102831 3.815183 13 C 2.702695 3.055533 2.895964 2.400637 1.396029 14 H 3.370764 3.868888 3.993948 3.402575 2.176945 15 C 3.048691 2.718762 2.498151 1.395511 2.399998 16 H 3.857463 3.380572 3.480836 2.174987 3.401910 17 H 1.092436 2.225787 3.325685 3.614302 2.403059 18 H 2.225013 1.092544 2.655256 2.421032 3.625482 19 C 1.488763 2.326876 4.316795 3.786446 2.861718 20 C 2.325814 1.489841 3.910414 2.877205 3.809342 21 O 2.503117 3.534792 5.299011 4.851025 3.393897 22 O 3.534161 2.506268 4.650970 3.432934 4.886519 23 O 2.359882 2.361547 4.693158 3.758663 3.765106 6 7 8 9 10 6 C 0.000000 7 H 2.181354 0.000000 8 H 2.182884 1.796675 0.000000 9 H 1.120434 2.295526 2.888624 0.000000 10 H 1.124373 2.932187 2.284968 1.799907 0.000000 11 H 2.194208 4.130844 4.244299 2.455456 2.581548 12 H 3.515755 2.498138 2.578555 4.201463 4.198751 13 C 2.484082 3.811150 3.529001 3.377838 2.953994 14 H 3.463604 4.908276 4.568253 4.293294 3.792738 15 C 2.881842 3.375857 3.027608 3.834713 3.439590 16 H 3.979920 4.298890 3.874497 4.934289 4.471581 17 H 2.674793 3.262633 4.401516 2.257028 3.684478 18 H 3.365239 2.167804 3.638890 3.380571 4.434236 19 C 3.913152 4.582966 5.373107 4.067843 4.857466 20 C 4.349803 3.998865 4.873507 4.687330 5.372177 21 O 4.632367 5.636481 6.316549 4.735675 5.442110 22 O 5.342944 4.696723 5.478592 5.748004 6.320940 23 O 4.708996 4.934895 5.695271 5.020203 5.677117 11 12 13 14 15 11 H 0.000000 12 H 4.895816 0.000000 13 C 2.170516 3.399491 0.000000 14 H 2.516158 4.312262 1.101623 0.000000 15 C 3.400646 2.165461 1.401270 2.176893 0.000000 16 H 4.314794 2.504078 2.175691 2.513554 1.102121 17 H 2.488380 4.409867 3.368299 4.045746 3.889962 18 H 4.400178 2.530660 3.901717 4.821855 3.392250 19 C 2.987587 4.483924 2.905327 3.093747 3.414888 20 C 4.491100 3.013177 3.436705 3.937161 2.942324 21 O 3.137547 5.619312 3.468747 3.313697 4.275564 22 O 5.637817 3.186416 4.318182 4.751660 3.533199 23 O 4.155238 4.159285 3.358386 3.502725 3.364494 16 17 18 19 20 16 H 0.000000 17 H 4.807345 0.000000 18 H 4.066284 2.677202 0.000000 19 C 3.908567 2.250405 3.341045 0.000000 20 C 3.126054 3.338651 2.250494 2.274832 0.000000 21 O 4.702070 2.935775 4.527446 1.219955 3.401765 22 O 3.382616 4.524346 2.937982 3.399582 1.219735 23 O 3.501351 3.338630 3.341114 1.407371 1.408378 21 22 23 21 O 0.000000 22 O 4.429597 0.000000 23 O 2.231003 2.228557 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275149 -0.687452 -1.018867 2 6 0 -0.295998 0.716364 -1.006006 3 6 0 2.382349 0.798512 -0.535593 4 6 0 1.310700 1.371431 0.316324 5 6 0 1.348635 -1.349381 0.272894 6 6 0 2.421379 -0.728975 -0.523655 7 1 0 2.259206 1.167433 -1.589320 8 1 0 3.369830 1.206393 -0.177570 9 1 0 2.385780 -1.124530 -1.571338 10 1 0 3.395212 -1.076431 -0.081909 11 1 0 1.210661 -2.433680 0.141696 12 1 0 1.156267 2.460819 0.241356 13 6 0 0.880052 -0.714200 1.424359 14 1 0 0.395488 -1.289568 2.229172 15 6 0 0.870186 0.686805 1.449764 16 1 0 0.366376 1.223485 2.270021 17 1 0 0.149080 -1.311252 -1.809006 18 1 0 0.109420 1.365554 -1.785648 19 6 0 -1.459035 -1.149035 -0.243128 20 6 0 -1.502678 1.125359 -0.233820 21 8 0 -1.919634 -2.238256 0.056434 22 8 0 -2.014006 2.190315 0.069769 23 8 0 -2.176356 -0.027657 0.213661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600642 0.8473581 0.6449435 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9003438344 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508793933474E-01 A.U. after 15 cycles Convg = 0.5437D-08 -V/T = 0.9989 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 0.001703063 0.000582728 -0.002711152 2 6 0.003274091 -0.000370458 -0.001813225 3 6 -0.002458701 0.003571639 -0.003872436 4 6 0.002688104 0.000894579 0.009987112 5 6 0.010320366 0.000174240 0.014742086 6 6 -0.006959349 -0.007310079 -0.006736437 7 1 -0.000977740 0.000501591 -0.000691062 8 1 0.000642168 0.001474528 0.000743289 9 1 -0.001051881 -0.000737479 -0.002495542 10 1 -0.002547435 -0.000914753 -0.000358208 11 1 0.000851955 0.001240031 0.000840939 12 1 0.000627354 0.000535139 -0.000540350 13 6 -0.001876836 0.001395179 -0.003501485 14 1 0.000078952 -0.000619337 -0.001050644 15 6 0.000132978 -0.001062652 -0.005120632 16 1 -0.000885246 0.000683177 -0.000760708 17 1 -0.000995361 0.001064236 0.000581971 18 1 -0.000921340 -0.001367400 0.001035343 19 6 -0.000460170 0.001270628 0.000682771 20 6 -0.001099286 -0.000757148 0.001087698 21 8 0.000382059 0.001893129 0.000067249 22 8 -0.000090036 -0.002264377 -0.000172402 23 8 -0.000377709 0.000122861 0.000055823 ------------------------------------------------------------------- Cartesian Forces: Max 0.014742086 RMS 0.003253782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013729649 RMS 0.001535697 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 19 20 26 27 28 31 32 33 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 --- -0.05676 0.00068 0.00253 0.00526 0.01002 Eigenvalues --- 0.01433 0.01640 0.01880 0.02379 0.02417 Eigenvalues --- 0.02729 0.03148 0.03383 0.03431 0.03801 Eigenvalues --- 0.04121 0.04230 0.04532 0.04898 0.05115 Eigenvalues --- 0.05346 0.06520 0.07077 0.07264 0.07415 Eigenvalues --- 0.07550 0.08555 0.08945 0.09685 0.10242 Eigenvalues --- 0.10706 0.12711 0.13437 0.14649 0.15608 Eigenvalues --- 0.15851 0.16347 0.19957 0.22989 0.25322 Eigenvalues --- 0.26324 0.29501 0.30552 0.31464 0.31515 Eigenvalues --- 0.31643 0.31675 0.31720 0.31783 0.32141 Eigenvalues --- 0.34235 0.34360 0.35572 0.36341 0.40552 Eigenvalues --- 0.44862 0.47554 0.49273 0.54166 0.62434 Eigenvalues --- 0.68531 0.92476 1.028211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D8 R19 1 0.56028 0.51188 0.16384 -0.14136 0.14067 D78 D79 D6 D42 D39 1 -0.13703 -0.13263 0.13247 -0.12638 0.12423 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09510 -0.12122 0.00309 -0.05676 2 R2 -0.42248 0.51188 -0.00041 0.00068 3 R3 0.01597 -0.00889 0.00044 0.00253 4 R4 0.01325 0.01529 -0.00017 0.00526 5 R5 -0.39059 0.56028 -0.00053 0.01002 6 R6 0.01593 -0.01247 0.00005 0.01433 7 R7 0.01691 0.00044 -0.00010 0.01640 8 R8 0.02991 -0.00040 0.00014 0.01880 9 R9 -0.00392 -0.01001 0.00063 0.02379 10 R10 -0.00228 0.00068 0.00004 0.02417 11 R11 0.00745 -0.00442 -0.00024 0.02729 12 R12 0.00850 -0.00258 0.00001 0.03148 13 R13 0.06477 -0.10906 0.00030 0.03383 14 R14 0.03344 0.00282 0.00029 0.03431 15 R15 0.00951 -0.00158 -0.00022 0.03801 16 R16 0.05283 -0.09752 0.00009 0.04121 17 R17 -0.00082 0.00030 -0.00002 0.04230 18 R18 -0.00290 0.00007 -0.00004 0.04532 19 R19 0.03811 0.14067 -0.00043 0.04898 20 R20 -0.00440 0.00288 -0.00012 0.05115 21 R21 -0.03745 0.09271 -0.00059 0.05346 22 R22 -0.00466 0.00266 0.00035 0.06520 23 R23 0.00007 -0.00289 0.00000 0.07077 24 R24 -0.01038 -0.00531 -0.00027 0.07264 25 R25 0.00743 -0.00044 -0.00039 0.07415 26 R26 -0.01002 0.00736 -0.00015 0.07550 27 A1 0.04067 -0.01355 -0.00053 0.08555 28 A2 -0.07265 0.03488 -0.00143 0.08945 29 A3 -0.02196 0.02341 0.00141 0.09685 30 A4 0.07399 -0.05408 0.00044 0.10242 31 A5 0.06172 -0.05529 0.00096 0.10706 32 A6 0.00525 0.00372 0.00117 0.12711 33 A7 -0.01676 -0.01804 -0.00019 0.13437 34 A8 -0.07347 0.04132 -0.00005 0.14649 35 A9 -0.01628 0.01807 0.00002 0.15608 36 A10 0.10776 -0.06089 -0.00014 0.15851 37 A11 0.07226 -0.06625 -0.00007 0.16347 38 A12 0.00380 0.01614 0.00027 0.19957 39 A13 -0.02262 0.01854 0.00168 0.22989 40 A14 -0.02575 0.01682 0.00084 0.25322 41 A15 0.00259 -0.01812 0.00102 0.26324 42 A16 0.00668 0.00611 0.00432 0.29501 43 A17 -0.00582 -0.02343 -0.00066 0.30552 44 A18 0.04997 -0.00166 0.00054 0.31464 45 A19 0.06683 -0.06547 -0.00017 0.31515 46 A20 0.04733 -0.02655 -0.00098 0.31643 47 A21 0.06168 -0.04321 -0.00023 0.31675 48 A22 -0.00648 0.00558 -0.00150 0.31720 49 A23 -0.04071 0.02902 0.00078 0.31783 50 A24 -0.01948 0.01657 -0.00370 0.32141 51 A25 0.04818 -0.05130 0.00484 0.34235 52 A26 0.06802 -0.04408 0.00008 0.34360 53 A27 0.05655 -0.04288 0.01646 0.35572 54 A28 -0.00741 0.01020 -0.00013 0.36341 55 A29 -0.03932 0.02975 -0.00464 0.40552 56 A30 -0.01812 0.01188 0.00231 0.44862 57 A31 -0.00766 0.01560 0.00082 0.47554 58 A32 -0.00335 0.00529 0.00081 0.49273 59 A33 0.00160 -0.01712 -0.00233 0.54166 60 A34 -0.00518 0.01011 -0.00149 0.62434 61 A35 0.00859 -0.01376 0.00054 0.68531 62 A36 0.00744 -0.00198 0.00077 0.92476 63 A37 0.02638 -0.03724 0.00266 1.02821 64 A38 -0.00391 0.01020 0.000001000.00000 65 A39 -0.02207 0.01695 0.000001000.00000 66 A40 0.03180 -0.02742 0.000001000.00000 67 A41 -0.01028 0.01903 0.000001000.00000 68 A42 -0.00821 0.00895 0.000001000.00000 69 A43 0.02690 -0.03388 0.000001000.00000 70 A44 -0.01171 0.00166 0.000001000.00000 71 A45 0.01620 -0.02173 0.000001000.00000 72 A46 -0.00447 0.02021 0.000001000.00000 73 A47 0.00106 0.00518 0.000001000.00000 74 A48 0.01104 -0.01524 0.000001000.00000 75 A49 -0.01215 0.01011 0.000001000.00000 76 A50 -0.03854 0.03719 0.000001000.00000 77 A51 0.01109 -0.00433 0.000001000.00000 78 D1 -0.00401 -0.00785 0.000001000.00000 79 D2 0.09049 -0.08311 0.000001000.00000 80 D3 -0.07157 0.06684 0.000001000.00000 81 D4 -0.09967 0.05778 0.000001000.00000 82 D5 -0.00517 -0.01748 0.000001000.00000 83 D6 -0.16723 0.13247 0.000001000.00000 84 D7 0.07379 -0.06609 0.000001000.00000 85 D8 0.16829 -0.14136 0.000001000.00000 86 D9 0.00623 0.00860 0.000001000.00000 87 D10 0.01656 -0.00198 0.000001000.00000 88 D11 0.00231 0.00579 0.000001000.00000 89 D12 -0.00546 0.01208 0.000001000.00000 90 D13 -0.02472 0.01196 0.000001000.00000 91 D14 -0.03897 0.01973 0.000001000.00000 92 D15 -0.04674 0.02602 0.000001000.00000 93 D16 0.00042 0.00053 0.000001000.00000 94 D17 -0.01383 0.00831 0.000001000.00000 95 D18 -0.02160 0.01459 0.000001000.00000 96 D19 0.00051 0.02849 0.000001000.00000 97 D20 -0.00124 0.01068 0.000001000.00000 98 D21 0.06338 -0.00140 0.000001000.00000 99 D22 0.06164 -0.01920 0.000001000.00000 100 D23 0.18979 -0.09816 0.000001000.00000 101 D24 0.18804 -0.11597 0.000001000.00000 102 D25 -0.00194 0.01512 0.000001000.00000 103 D26 0.01280 0.00300 0.000001000.00000 104 D27 0.01876 0.00335 0.000001000.00000 105 D28 0.03985 -0.00253 0.000001000.00000 106 D29 0.05458 -0.01465 0.000001000.00000 107 D30 0.06054 -0.01430 0.000001000.00000 108 D31 0.00434 0.00132 0.000001000.00000 109 D32 0.01908 -0.01080 0.000001000.00000 110 D33 0.02504 -0.01045 0.000001000.00000 111 D34 -0.00335 -0.03067 0.000001000.00000 112 D35 -0.00912 -0.02538 0.000001000.00000 113 D36 -0.00905 0.01023 0.000001000.00000 114 D37 -0.01482 0.01552 0.000001000.00000 115 D38 -0.18244 0.11894 0.000001000.00000 116 D39 -0.18821 0.12423 0.000001000.00000 117 D40 0.04137 -0.04111 0.000001000.00000 118 D41 -0.04566 0.02192 0.000001000.00000 119 D42 0.14710 -0.12638 0.000001000.00000 120 D43 0.01479 -0.00750 0.000001000.00000 121 D44 -0.07224 0.05554 0.000001000.00000 122 D45 0.12052 -0.09277 0.000001000.00000 123 D46 0.06181 -0.01044 0.000001000.00000 124 D47 -0.02523 0.05259 0.000001000.00000 125 D48 0.16754 -0.09571 0.000001000.00000 126 D49 -0.01866 0.00791 0.000001000.00000 127 D50 -0.03374 0.03684 0.000001000.00000 128 D51 -0.02572 0.02739 0.000001000.00000 129 D52 0.02590 -0.03173 0.000001000.00000 130 D53 0.01082 -0.00280 0.000001000.00000 131 D54 0.01884 -0.01225 0.000001000.00000 132 D55 -0.03495 -0.01975 0.000001000.00000 133 D56 -0.05004 0.00918 0.000001000.00000 134 D57 -0.04201 -0.00028 0.000001000.00000 135 D58 0.06182 -0.03913 0.000001000.00000 136 D59 0.09191 -0.03523 0.000001000.00000 137 D60 0.05894 -0.02935 0.000001000.00000 138 D61 -0.03633 0.02647 0.000001000.00000 139 D62 -0.09100 0.06643 0.000001000.00000 140 D63 -0.14422 0.12389 0.000001000.00000 141 D64 -0.19889 0.16384 0.000001000.00000 142 D65 0.05248 -0.02720 0.000001000.00000 143 D66 -0.00219 0.01275 0.000001000.00000 144 D67 -0.03602 0.04452 0.000001000.00000 145 D68 -0.02204 0.01841 0.000001000.00000 146 D69 -0.03274 0.02301 0.000001000.00000 147 D70 0.06462 -0.03011 0.000001000.00000 148 D71 0.07859 -0.05622 0.000001000.00000 149 D72 0.06790 -0.05162 0.000001000.00000 150 D73 -0.12343 0.11967 0.000001000.00000 151 D74 -0.10945 0.09357 0.000001000.00000 152 D75 -0.12015 0.09817 0.000001000.00000 153 D76 0.10128 -0.05715 0.000001000.00000 154 D77 0.05569 -0.05275 0.000001000.00000 155 D78 0.18380 -0.13703 0.000001000.00000 156 D79 0.13821 -0.13263 0.000001000.00000 157 D80 -0.00995 0.01877 0.000001000.00000 158 D81 -0.05554 0.02318 0.000001000.00000 159 D82 0.11079 -0.05777 0.000001000.00000 160 D83 -0.00522 0.00911 0.000001000.00000 161 D84 0.04543 -0.02605 0.000001000.00000 162 D85 -0.04735 0.01007 0.000001000.00000 163 D86 0.00330 -0.02509 0.000001000.00000 164 D87 -0.00459 -0.02640 0.000001000.00000 165 D88 -0.00589 -0.04039 0.000001000.00000 166 D89 0.04021 -0.05755 0.000001000.00000 167 D90 0.04614 -0.06297 0.000001000.00000 168 D91 0.00819 0.03215 0.000001000.00000 169 D92 0.00373 0.03630 0.000001000.00000 RFO step: Lambda0=1.672612287D-04 Lambda=-1.32794931D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01872024 RMS(Int)= 0.00030653 Iteration 2 RMS(Cart)= 0.00028764 RMS(Int)= 0.00016569 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65323 0.00234 0.00000 0.00841 0.00850 2.66173 R2 4.11573 0.00089 0.00000 -0.02964 -0.02967 4.08606 R3 2.06440 0.00054 0.00000 0.00093 0.00093 2.06533 R4 2.81336 0.00053 0.00000 0.00095 0.00094 2.81430 R5 4.12253 0.00034 0.00000 -0.03470 -0.03455 4.08797 R6 2.06461 0.00032 0.00000 0.00072 0.00072 2.06533 R7 2.81539 -0.00065 0.00000 -0.00110 -0.00075 2.81464 R8 2.80446 0.00481 0.00000 0.01255 0.01291 2.81738 R9 2.88756 -0.00508 0.00000 -0.00984 -0.00978 2.87778 R10 2.12257 0.00034 0.00000 -0.00111 -0.00111 2.12145 R11 2.12933 -0.00126 0.00000 -0.00142 -0.00119 2.12814 R12 2.08405 -0.00040 0.00000 -0.00080 -0.00080 2.08324 R13 2.63713 -0.00531 0.00000 -0.00489 -0.00482 2.63232 R14 2.78385 0.01373 0.00000 0.03131 0.03125 2.81510 R15 2.08038 0.00127 0.00000 0.00259 0.00259 2.08296 R16 2.63811 -0.00569 0.00000 -0.00465 -0.00477 2.63334 R17 2.11731 0.00194 0.00000 0.00319 0.00319 2.12050 R18 2.12476 0.00184 0.00000 0.00316 0.00316 2.12791 R19 10.35304 0.00048 0.00000 -0.06261 -0.06284 10.29020 R20 2.08177 -0.00108 0.00000 -0.00182 -0.00182 2.07994 R21 2.64802 -0.00108 0.00000 -0.00763 -0.00768 2.64034 R22 2.08271 -0.00129 0.00000 -0.00278 -0.00278 2.07993 R23 2.30538 0.00183 0.00000 0.00109 0.00109 2.30647 R24 2.65955 0.00137 0.00000 0.00276 0.00265 2.66220 R25 2.30497 0.00167 0.00000 0.00154 0.00150 2.30647 R26 2.66145 0.00157 0.00000 0.00114 0.00108 2.66253 A1 1.88548 -0.00080 0.00000 -0.00537 -0.00545 1.88003 A2 2.19361 0.00066 0.00000 0.00752 0.00748 2.20108 A3 1.86859 0.00028 0.00000 -0.00124 -0.00123 1.86737 A4 1.53670 0.00045 0.00000 0.00942 0.00948 1.54619 A5 1.76155 -0.00071 0.00000 -0.01798 -0.01810 1.74346 A6 2.10440 -0.00048 0.00000 -0.00019 -0.00025 2.10416 A7 1.87009 -0.00040 0.00000 0.00484 0.00477 1.87486 A8 2.19206 0.00092 0.00000 0.00959 0.00956 2.20162 A9 1.86634 0.00038 0.00000 0.00130 0.00112 1.86745 A10 1.55162 -0.00028 0.00000 -0.00491 -0.00502 1.54660 A11 1.77207 -0.00072 0.00000 -0.02151 -0.02130 1.75077 A12 2.10283 -0.00062 0.00000 -0.00032 -0.00037 2.10246 A13 1.98217 0.00051 0.00000 0.00008 -0.00029 1.98188 A14 1.90982 0.00052 0.00000 0.01008 0.01036 1.92018 A15 1.88672 0.00014 0.00000 -0.00913 -0.00892 1.87780 A16 1.91608 -0.00021 0.00000 0.00226 0.00217 1.91825 A17 1.91451 -0.00108 0.00000 -0.00956 -0.00993 1.90458 A18 1.84966 0.00009 0.00000 0.00658 0.00679 1.85645 A19 1.63880 0.00107 0.00000 0.01246 0.01265 1.65145 A20 1.72367 -0.00067 0.00000 -0.01094 -0.01080 1.71287 A21 1.68355 -0.00066 0.00000 0.00568 0.00547 1.68902 A22 2.03023 -0.00075 0.00000 -0.00189 -0.00172 2.02850 A23 2.09994 0.00055 0.00000 -0.00460 -0.00479 2.09515 A24 2.08935 0.00031 0.00000 0.00366 0.00362 2.09297 A25 1.66515 0.00029 0.00000 -0.00603 -0.00596 1.65919 A26 1.70643 -0.00030 0.00000 0.00415 0.00415 1.71058 A27 1.67164 -0.00010 0.00000 0.01784 0.01782 1.68946 A28 2.02820 0.00046 0.00000 0.00153 0.00152 2.02972 A29 2.09300 -0.00035 0.00000 -0.00267 -0.00274 2.09026 A30 2.09944 -0.00007 0.00000 -0.00502 -0.00510 2.09434 A31 1.98954 -0.00224 0.00000 -0.00765 -0.00753 1.98202 A32 1.92282 -0.00028 0.00000 -0.00342 -0.00341 1.91941 A33 1.91145 -0.00081 0.00000 -0.00766 -0.00768 1.90377 A34 1.91111 0.00215 0.00000 0.01086 0.01077 1.92189 A35 1.86306 0.00181 0.00000 0.01078 0.01072 1.87378 A36 1.86063 -0.00049 0.00000 -0.00229 -0.00238 1.85825 A37 0.67317 0.00124 0.00000 0.01310 0.01390 0.68706 A38 2.10899 -0.00022 0.00000 -0.00132 -0.00129 2.10771 A39 2.06261 0.00043 0.00000 0.00013 -0.00001 2.06260 A40 2.10116 -0.00022 0.00000 -0.00076 -0.00074 2.10042 A41 2.06411 0.00142 0.00000 -0.00053 -0.00048 2.06364 A42 2.10585 -0.00058 0.00000 0.00100 0.00093 2.10678 A43 2.09852 -0.00077 0.00000 0.00159 0.00155 2.10007 A44 2.35322 -0.00013 0.00000 -0.00136 -0.00138 2.35184 A45 1.90434 -0.00108 0.00000 -0.00150 -0.00147 1.90287 A46 2.02558 0.00122 0.00000 0.00286 0.00284 2.02843 A47 2.35778 -0.00080 0.00000 -0.00520 -0.00499 2.35279 A48 1.90430 -0.00067 0.00000 -0.00173 -0.00172 1.90258 A49 2.02105 0.00146 0.00000 0.00695 0.00673 2.02777 A50 0.95206 0.00106 0.00000 0.00851 0.00824 0.96031 A51 1.88115 0.00109 0.00000 0.00330 0.00329 1.88444 D1 -0.00617 0.00045 0.00000 0.01376 0.01393 0.00776 D2 1.76210 0.00019 0.00000 0.01555 0.01555 1.77765 D3 -1.89495 0.00127 0.00000 0.03544 0.03549 -1.85946 D4 -1.76775 0.00018 0.00000 0.00208 0.00223 -1.76553 D5 0.00052 -0.00008 0.00000 0.00386 0.00385 0.00437 D6 2.62666 0.00100 0.00000 0.02376 0.02378 2.65044 D7 1.87821 -0.00057 0.00000 -0.00950 -0.00938 1.86883 D8 -2.63670 -0.00083 0.00000 -0.00772 -0.00776 -2.64446 D9 -0.01056 0.00025 0.00000 0.01218 0.01218 0.00162 D10 -1.09398 -0.00046 0.00000 -0.01756 -0.01745 -1.11143 D11 3.13971 -0.00094 0.00000 -0.01863 -0.01852 3.12119 D12 1.01567 -0.00078 0.00000 -0.01829 -0.01826 0.99741 D13 1.12370 0.00025 0.00000 -0.00700 -0.00695 1.11675 D14 -0.92580 -0.00023 0.00000 -0.00807 -0.00802 -0.93381 D15 -3.04983 -0.00007 0.00000 -0.00773 -0.00776 -3.05760 D16 -3.05147 -0.00020 0.00000 -0.00663 -0.00670 -3.05816 D17 1.18223 -0.00068 0.00000 -0.00770 -0.00777 1.17446 D18 -0.94181 -0.00052 0.00000 -0.00736 -0.00751 -0.94932 D19 3.13892 0.00044 0.00000 -0.01549 -0.01549 3.12343 D20 0.00783 0.00003 0.00000 -0.01550 -0.01547 -0.00764 D21 -1.17390 -0.00063 0.00000 -0.02926 -0.02924 -1.20314 D22 1.97818 -0.00105 0.00000 -0.02928 -0.02921 1.94897 D23 0.47072 -0.00064 0.00000 -0.02905 -0.02903 0.44169 D24 -2.66038 -0.00106 0.00000 -0.02907 -0.02901 -2.68938 D25 1.11223 0.00116 0.00000 -0.01022 -0.01039 1.10184 D26 -3.12193 0.00051 0.00000 -0.01127 -0.01128 -3.13322 D27 -1.00180 0.00052 0.00000 -0.00854 -0.00864 -1.01044 D28 -1.10625 0.00037 0.00000 -0.01964 -0.01972 -1.12596 D29 0.94278 -0.00028 0.00000 -0.02068 -0.02062 0.92216 D30 3.06291 -0.00028 0.00000 -0.01796 -0.01797 3.04494 D31 3.06639 0.00114 0.00000 -0.01605 -0.01636 3.05004 D32 -1.16777 0.00049 0.00000 -0.01709 -0.01725 -1.18502 D33 0.95236 0.00049 0.00000 -0.01437 -0.01461 0.93775 D34 -3.11879 -0.00065 0.00000 -0.00819 -0.00815 -3.12693 D35 0.01006 -0.00047 0.00000 -0.00517 -0.00516 0.00491 D36 1.20740 -0.00005 0.00000 -0.00511 -0.00507 1.20232 D37 -1.94694 0.00013 0.00000 -0.00209 -0.00208 -1.94902 D38 -0.46095 0.00089 0.00000 0.01396 0.01392 -0.44703 D39 2.66790 0.00107 0.00000 0.01699 0.01691 2.68480 D40 -1.23215 -0.00073 0.00000 0.02093 0.02117 -1.21098 D41 -3.00837 -0.00040 0.00000 0.02713 0.02710 -2.98127 D42 0.50996 -0.00075 0.00000 0.03433 0.03435 0.54431 D43 0.91552 -0.00024 0.00000 0.03147 0.03165 0.94717 D44 -0.86070 0.00009 0.00000 0.03768 0.03758 -0.82312 D45 2.65762 -0.00027 0.00000 0.04488 0.04483 2.70246 D46 2.92234 0.00021 0.00000 0.03961 0.04024 2.96259 D47 1.14612 0.00054 0.00000 0.04581 0.04618 1.19230 D48 -1.61874 0.00018 0.00000 0.05302 0.05343 -1.56531 D49 0.05213 0.00004 0.00000 -0.02758 -0.02749 0.02464 D50 2.20854 0.00102 0.00000 -0.02155 -0.02147 2.18706 D51 -2.03347 -0.00022 0.00000 -0.03087 -0.03081 -2.06428 D52 -2.09209 -0.00084 0.00000 -0.04245 -0.04247 -2.13456 D53 0.06431 0.00013 0.00000 -0.03642 -0.03645 0.02786 D54 2.10549 -0.00111 0.00000 -0.04574 -0.04578 2.05971 D55 2.16531 -0.00021 0.00000 -0.04620 -0.04618 2.11913 D56 -1.96147 0.00076 0.00000 -0.04017 -0.04016 -2.00163 D57 0.07971 -0.00047 0.00000 -0.04949 -0.04950 0.03022 D58 -0.32307 -0.00021 0.00000 0.04592 0.04507 -0.27800 D59 -2.49287 -0.00025 0.00000 0.05794 0.05736 -2.43550 D60 1.72295 0.00051 0.00000 0.05653 0.05618 1.77913 D61 1.14774 0.00085 0.00000 0.00089 0.00095 1.14868 D62 -1.81094 0.00050 0.00000 -0.01202 -0.01199 -1.82293 D63 -0.56901 -0.00012 0.00000 -0.01629 -0.01625 -0.58526 D64 2.75549 -0.00047 0.00000 -0.02920 -0.02918 2.72631 D65 2.96199 -0.00027 0.00000 -0.00758 -0.00749 2.95450 D66 0.00331 -0.00061 0.00000 -0.02048 -0.02043 -0.01712 D67 1.15689 0.00047 0.00000 0.02111 0.02112 1.17801 D68 -1.00583 0.00080 0.00000 0.02274 0.02276 -0.98307 D69 -3.01354 -0.00067 0.00000 0.01430 0.01426 -2.99928 D70 2.92698 0.00036 0.00000 0.02296 0.02299 2.94997 D71 0.76425 0.00069 0.00000 0.02459 0.02464 0.78889 D72 -1.24346 -0.00077 0.00000 0.01615 0.01614 -1.22732 D73 -0.58589 0.00048 0.00000 0.00437 0.00439 -0.58150 D74 -2.74861 0.00081 0.00000 0.00600 0.00604 -2.74257 D75 1.52686 -0.00065 0.00000 -0.00244 -0.00246 1.52440 D76 1.82218 -0.00053 0.00000 0.00043 0.00041 1.82259 D77 -1.16537 -0.00040 0.00000 0.01482 0.01476 -1.15060 D78 -2.72192 -0.00032 0.00000 0.00356 0.00356 -2.71836 D79 0.57372 -0.00020 0.00000 0.01794 0.01791 0.59163 D80 0.03316 -0.00009 0.00000 -0.01437 -0.01431 0.01885 D81 -2.95439 0.00003 0.00000 0.00001 0.00005 -2.95434 D82 0.32543 0.00121 0.00000 0.04734 0.04702 0.37245 D83 0.01596 -0.00028 0.00000 -0.01162 -0.01159 0.00437 D84 2.97543 0.00008 0.00000 0.00117 0.00123 2.97667 D85 -2.97230 -0.00016 0.00000 0.00275 0.00276 -2.96955 D86 -0.01283 0.00020 0.00000 0.01554 0.01558 0.00275 D87 -0.00147 -0.00033 0.00000 0.01217 0.01218 0.01071 D88 -3.13478 -0.00065 0.00000 0.01218 0.01223 -3.12255 D89 -0.64992 -0.00004 0.00000 -0.02366 -0.02381 -0.67374 D90 2.50504 -0.00021 0.00000 -0.02678 -0.02691 2.47813 D91 -0.00513 0.00049 0.00000 -0.00456 -0.00457 -0.00970 D92 3.12648 0.00061 0.00000 -0.00228 -0.00229 3.12418 Item Value Threshold Converged? Maximum Force 0.013730 0.000450 NO RMS Force 0.001536 0.000300 NO Maximum Displacement 0.088193 0.001800 NO RMS Displacement 0.018783 0.001200 NO Predicted change in Energy=-6.217325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401049 0.735808 -1.017257 2 6 0 0.408026 -0.672676 -1.026063 3 6 0 -2.296578 -0.730920 -0.703740 4 6 0 -1.260212 -1.336185 0.180769 5 6 0 -1.260717 1.377974 0.208096 6 6 0 -2.308564 0.791590 -0.673574 7 1 0 -2.159994 -1.091299 -1.758139 8 1 0 -3.299618 -1.114578 -0.364675 9 1 0 -2.207317 1.196422 -1.715216 10 1 0 -3.306646 1.144264 -0.289613 11 1 0 -1.103269 2.465576 0.122641 12 1 0 -1.105487 -2.422740 0.077068 13 6 0 -0.878655 0.707766 1.368572 14 1 0 -0.434817 1.254705 2.214333 15 6 0 -0.881209 -0.689370 1.354791 16 1 0 -0.441624 -1.254174 2.190968 17 1 0 0.027997 1.383113 -1.814950 18 1 0 0.045006 -1.314066 -1.833109 19 6 0 1.536321 1.171295 -0.157366 20 6 0 1.546331 -1.107808 -0.169696 21 8 0 1.994458 2.251432 0.178958 22 8 0 2.013526 -2.187060 0.156861 23 8 0 2.197430 0.031999 0.342215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408529 0.000000 3 C 3.086548 2.724365 0.000000 4 C 2.913453 2.163263 1.490891 0.000000 5 C 2.162252 2.917707 2.520295 2.714296 0.000000 6 C 2.731892 3.106152 1.522856 2.521184 1.489688 7 H 3.232053 2.702944 1.122624 2.151498 3.282086 8 H 4.188643 3.792009 1.126165 2.122686 3.270779 9 H 2.739139 3.287625 2.178463 3.302403 2.151311 10 H 3.800435 4.200288 2.169805 3.249889 2.118528 11 H 2.560164 3.667718 3.510624 3.805443 1.102257 12 H 3.666555 2.563268 2.211473 1.102405 3.806139 13 C 2.707509 3.048842 2.893925 2.394618 1.393504 14 H 3.378032 3.863334 3.990491 3.395492 2.173084 15 C 3.049906 2.707558 2.498510 1.392961 2.394336 16 H 3.868182 3.377770 3.477641 2.172029 3.395717 17 H 1.092926 2.234510 3.332803 3.610674 2.398651 18 H 2.234808 1.092926 2.664311 2.399956 3.621948 19 C 1.489262 2.329789 4.313707 3.771258 2.828374 20 C 2.330011 1.489444 3.898102 2.837546 3.768469 21 O 2.503398 3.538256 5.299678 4.843953 3.370452 22 O 3.538614 2.504056 4.630116 3.382591 4.840739 23 O 2.360190 2.360237 4.676771 3.722000 3.713276 6 7 8 9 10 6 C 0.000000 7 H 2.177986 0.000000 8 H 2.170503 1.800286 0.000000 9 H 1.122122 2.288613 2.890988 0.000000 10 H 1.126043 2.910176 2.260100 1.800996 0.000000 11 H 2.211091 4.159971 4.228348 2.491463 2.602055 12 H 3.513228 2.500541 2.592419 4.186245 4.207503 13 C 2.494399 3.828157 3.490866 3.393210 2.972415 14 H 3.473530 4.925496 4.524585 4.311207 3.811738 15 C 2.888745 3.389273 2.997677 3.839234 3.456736 16 H 3.984497 4.309846 3.836525 4.937749 4.484879 17 H 2.666863 3.303521 4.406222 2.245313 3.674717 18 H 3.364164 2.217492 3.658225 3.374820 4.433886 19 C 3.897921 4.620016 5.352990 4.054916 4.844847 20 C 4.326872 4.032402 4.849875 4.667760 5.351411 21 O 4.623197 5.673242 6.297048 4.728198 5.435723 22 O 5.314361 4.720824 5.445339 5.724346 6.292956 23 O 4.681110 4.965927 5.659671 4.999070 5.650770 11 12 13 14 15 11 H 0.000000 12 H 4.888529 0.000000 13 C 2.166262 3.394040 0.000000 14 H 2.507632 4.305962 1.100658 0.000000 15 C 3.394288 2.165053 1.397206 2.171982 0.000000 16 H 4.307237 2.504963 2.171759 2.508996 1.100650 17 H 2.491134 4.398755 3.378302 4.057809 3.894753 18 H 4.407855 2.490295 3.897655 4.817739 3.377992 19 C 2.953134 4.466677 2.894037 3.085012 3.404871 20 C 4.458129 2.970199 3.397518 3.897436 2.896913 21 O 3.105631 5.609629 3.471724 3.322288 4.277892 22 O 5.600232 3.128922 4.267665 4.698225 3.472406 23 O 4.106717 4.123750 3.312456 3.453775 3.320196 16 17 18 19 20 16 H 0.000000 17 H 4.819046 0.000000 18 H 4.053837 2.697295 0.000000 19 C 3.912779 2.251109 3.348008 0.000000 20 C 3.089680 3.349162 2.250214 2.279159 0.000000 21 O 4.719317 2.931999 4.534486 1.220533 3.406886 22 O 3.321992 4.536133 2.932093 3.406613 1.220531 23 O 3.469400 3.344445 3.343180 1.408774 1.408951 21 22 23 21 O 0.000000 22 O 4.438588 0.000000 23 O 2.234667 2.234367 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275097 -0.702241 -1.025372 2 6 0 -0.280861 0.706275 -1.025229 3 6 0 2.397124 0.760015 -0.527559 4 6 0 1.305767 1.360319 0.291791 5 6 0 1.303290 -1.353960 0.301009 6 6 0 2.406448 -0.762671 -0.506822 7 1 0 2.329469 1.127485 -1.586177 8 1 0 3.376194 1.140541 -0.121519 9 1 0 2.372887 -1.160511 -1.555514 10 1 0 3.377329 -1.118754 -0.061211 11 1 0 1.151242 -2.440835 0.198264 12 1 0 1.158587 2.447672 0.185502 13 6 0 0.846962 -0.691115 1.438662 14 1 0 0.348887 -1.243252 2.250151 15 6 0 0.851026 0.706079 1.434386 16 1 0 0.358313 1.265720 2.243993 17 1 0 0.148688 -1.344579 -1.801449 18 1 0 0.134093 1.352676 -1.802704 19 6 0 -1.464014 -1.142417 -0.243947 20 6 0 -1.472190 1.136726 -0.241715 21 8 0 -1.943508 -2.224355 0.054711 22 8 0 -1.959127 2.214201 0.060994 23 8 0 -2.155668 -0.005873 0.219225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578504 0.8572115 0.6505228 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5601942028 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514928585139E-01 A.U. after 14 cycles Convg = 0.7306D-08 -V/T = 0.9989 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 -0.000030287 -0.000000055 0.000015980 2 6 0.000071394 -0.000043856 0.000135415 3 6 0.000065513 -0.000223584 -0.000011629 4 6 -0.000185482 -0.000002510 -0.000179206 5 6 0.000481151 0.000002902 0.000796751 6 6 -0.000241615 -0.000213863 -0.000302412 7 1 -0.000077453 -0.000040073 0.000021798 8 1 0.000157041 0.000089980 0.000139249 9 1 0.000054167 -0.000020330 -0.000178775 10 1 -0.000175046 0.000034824 -0.000054981 11 1 0.000064669 0.000061664 0.000019832 12 1 0.000030647 0.000036169 -0.000092173 13 6 0.000001881 0.000151794 -0.000211533 14 1 0.000004923 -0.000017947 -0.000065543 15 6 0.000047563 0.000056904 -0.000027923 16 1 -0.000002586 0.000005527 0.000002367 17 1 0.000009265 0.000012225 0.000004528 18 1 -0.000008305 -0.000042448 0.000026729 19 6 -0.000132398 0.000029942 -0.000072647 20 6 -0.000176163 0.000073180 0.000049905 21 8 0.000022240 0.000125590 0.000052191 22 8 -0.000055347 -0.000069966 -0.000067833 23 8 0.000074228 -0.000006069 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796751 RMS 0.000149404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000635181 RMS 0.000071688 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 16 17 19 20 26 27 28 31 32 33 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 --- -0.05796 0.00023 0.00298 0.00627 0.01013 Eigenvalues --- 0.01470 0.01659 0.01812 0.02376 0.02439 Eigenvalues --- 0.02735 0.03104 0.03349 0.03464 0.03660 Eigenvalues --- 0.04099 0.04213 0.04525 0.04944 0.05112 Eigenvalues --- 0.05359 0.06548 0.07067 0.07260 0.07415 Eigenvalues --- 0.07544 0.08483 0.08874 0.09654 0.10209 Eigenvalues --- 0.10594 0.12648 0.13374 0.14555 0.15586 Eigenvalues --- 0.15856 0.16225 0.19911 0.23043 0.25368 Eigenvalues --- 0.26335 0.29516 0.30604 0.31463 0.31515 Eigenvalues --- 0.31644 0.31676 0.31725 0.31787 0.32295 Eigenvalues --- 0.34246 0.34361 0.35701 0.36376 0.40632 Eigenvalues --- 0.44882 0.47612 0.49474 0.54241 0.62539 Eigenvalues --- 0.68526 0.92460 1.030091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 R19 D8 1 0.56037 0.51291 0.15553 0.15271 -0.14092 D6 D78 D79 D63 D42 1 0.13809 -0.13118 -0.12849 0.12654 -0.12547 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09237 -0.12189 -0.00004 -0.05796 2 R2 -0.41851 0.51291 -0.00013 0.00023 3 R3 0.01591 -0.00835 0.00009 0.00298 4 R4 0.01276 0.01663 0.00001 0.00627 5 R5 -0.38564 0.56037 -0.00008 0.01013 6 R6 0.01593 -0.01233 0.00001 0.01470 7 R7 0.01700 -0.00121 -0.00001 0.01659 8 R8 0.02764 0.00116 -0.00002 0.01812 9 R9 -0.00066 -0.01026 0.00009 0.02376 10 R10 -0.00199 0.00116 -0.00003 0.02439 11 R11 0.00772 -0.00416 0.00000 0.02735 12 R12 0.00883 -0.00202 0.00008 0.03104 13 R13 0.06678 -0.10958 0.00000 0.03349 14 R14 0.02521 -0.00296 0.00003 0.03464 15 R15 0.00890 -0.00216 0.00001 0.03660 16 R16 0.05507 -0.09511 -0.00003 0.04099 17 R17 -0.00172 -0.00117 -0.00005 0.04213 18 R18 -0.00382 -0.00096 -0.00001 0.04525 19 R19 0.05398 0.15271 -0.00009 0.04944 20 R20 -0.00394 0.00348 0.00000 0.05112 21 R21 -0.03556 0.09323 -0.00010 0.05359 22 R22 -0.00394 0.00237 -0.00003 0.06548 23 R23 -0.00024 -0.00375 0.00010 0.07067 24 R24 -0.01057 -0.00644 -0.00007 0.07260 25 R25 0.00630 -0.00114 0.00003 0.07415 26 R26 -0.00973 0.00774 -0.00003 0.07544 27 A1 0.04197 -0.00888 -0.00003 0.08483 28 A2 -0.07520 0.03399 -0.00007 0.08874 29 A3 -0.02068 0.02160 -0.00003 0.09654 30 A4 0.07269 -0.06153 0.00004 0.10209 31 A5 0.06773 -0.05018 0.00002 0.10594 32 A6 0.00626 0.00424 0.00003 0.12648 33 A7 -0.01742 -0.02242 -0.00001 0.13374 34 A8 -0.07594 0.04117 -0.00007 0.14555 35 A9 -0.01686 0.01917 -0.00003 0.15586 36 A10 0.10947 -0.06575 0.00002 0.15856 37 A11 0.07936 -0.06043 -0.00004 0.16225 38 A12 0.00700 0.01401 0.00008 0.19911 39 A13 -0.02349 0.02055 0.00014 0.23043 40 A14 -0.02714 0.01577 -0.00015 0.25368 41 A15 0.00479 -0.02122 0.00029 0.26335 42 A16 0.00616 0.00569 0.00019 0.29516 43 A17 -0.00379 -0.02140 0.00015 0.30604 44 A18 0.04855 -0.00186 0.00000 0.31463 45 A19 0.06544 -0.06596 -0.00002 0.31515 46 A20 0.05122 -0.03188 0.00001 0.31644 47 A21 0.06028 -0.04137 -0.00007 0.31676 48 A22 -0.00571 0.00581 -0.00001 0.31725 49 A23 -0.04226 0.03050 0.00006 0.31787 50 A24 -0.02047 0.01740 0.00021 0.32295 51 A25 0.05145 -0.05425 0.00016 0.34246 52 A26 0.06760 -0.04503 0.00001 0.34361 53 A27 0.05218 -0.04161 0.00059 0.35701 54 A28 -0.00809 0.01138 0.00007 0.36376 55 A29 -0.04063 0.03102 -0.00014 0.40632 56 A30 -0.01854 0.01290 0.00004 0.44882 57 A31 -0.00563 0.01462 0.00014 0.47612 58 A32 -0.00214 0.00530 0.00024 0.49474 59 A33 0.00353 -0.01532 0.00002 0.54241 60 A34 -0.00818 0.00895 0.00008 0.62539 61 A35 0.00553 -0.01341 -0.00005 0.68526 62 A36 0.00818 -0.00200 0.00002 0.92460 63 A37 0.02670 -0.03850 0.00016 1.03009 64 A38 -0.00323 0.00929 0.000001000.00000 65 A39 -0.02223 0.01813 0.000001000.00000 66 A40 0.03250 -0.02742 0.000001000.00000 67 A41 -0.01099 0.01788 0.000001000.00000 68 A42 -0.00862 0.01013 0.000001000.00000 69 A43 0.02698 -0.03190 0.000001000.00000 70 A44 -0.01097 0.00021 0.000001000.00000 71 A45 0.01581 -0.02022 0.000001000.00000 72 A46 -0.00482 0.02012 0.000001000.00000 73 A47 0.00203 0.00610 0.000001000.00000 74 A48 0.01134 -0.01463 0.000001000.00000 75 A49 -0.01342 0.00852 0.000001000.00000 76 A50 -0.04101 0.03489 0.000001000.00000 77 A51 0.01050 -0.00554 0.000001000.00000 78 D1 -0.00692 -0.00388 0.000001000.00000 79 D2 0.08838 -0.08978 0.000001000.00000 80 D3 -0.08205 0.06548 0.000001000.00000 81 D4 -0.10155 0.06873 0.000001000.00000 82 D5 -0.00624 -0.01717 0.000001000.00000 83 D6 -0.17668 0.13809 0.000001000.00000 84 D7 0.07813 -0.05502 0.000001000.00000 85 D8 0.17344 -0.14092 0.000001000.00000 86 D9 0.00300 0.01434 0.000001000.00000 87 D10 0.02123 -0.00832 0.000001000.00000 88 D11 0.00729 -0.00108 0.000001000.00000 89 D12 -0.00133 0.00573 0.000001000.00000 90 D13 -0.02235 0.00253 0.000001000.00000 91 D14 -0.03630 0.00977 0.000001000.00000 92 D15 -0.04492 0.01658 0.000001000.00000 93 D16 0.00281 -0.00851 0.000001000.00000 94 D17 -0.01114 -0.00127 0.000001000.00000 95 D18 -0.01976 0.00553 0.000001000.00000 96 D19 0.00502 0.02326 0.000001000.00000 97 D20 0.00306 0.00895 0.000001000.00000 98 D21 0.07151 0.00021 0.000001000.00000 99 D22 0.06955 -0.01410 0.000001000.00000 100 D23 0.19975 -0.10192 0.000001000.00000 101 D24 0.19780 -0.11624 0.000001000.00000 102 D25 0.00044 0.00928 0.000001000.00000 103 D26 0.01632 -0.00342 0.000001000.00000 104 D27 0.02132 -0.00263 0.000001000.00000 105 D28 0.04398 -0.00517 0.000001000.00000 106 D29 0.05986 -0.01787 0.000001000.00000 107 D30 0.06486 -0.01709 0.000001000.00000 108 D31 0.00890 -0.00165 0.000001000.00000 109 D32 0.02478 -0.01434 0.000001000.00000 110 D33 0.02978 -0.01356 0.000001000.00000 111 D34 -0.00123 -0.03290 0.000001000.00000 112 D35 -0.00818 -0.03320 0.000001000.00000 113 D36 -0.00877 0.00983 0.000001000.00000 114 D37 -0.01572 0.00953 0.000001000.00000 115 D38 -0.18777 0.12089 0.000001000.00000 116 D39 -0.19472 0.12059 0.000001000.00000 117 D40 0.03683 -0.04303 0.000001000.00000 118 D41 -0.05394 0.02615 0.000001000.00000 119 D42 0.13887 -0.12547 0.000001000.00000 120 D43 0.00703 -0.00852 0.000001000.00000 121 D44 -0.08375 0.06066 0.000001000.00000 122 D45 0.10906 -0.09096 0.000001000.00000 123 D46 0.05306 -0.01422 0.000001000.00000 124 D47 -0.03772 0.05496 0.000001000.00000 125 D48 0.15509 -0.09666 0.000001000.00000 126 D49 -0.01091 0.00703 0.000001000.00000 127 D50 -0.02743 0.03354 0.000001000.00000 128 D51 -0.01675 0.02529 0.000001000.00000 129 D52 0.03699 -0.03292 0.000001000.00000 130 D53 0.02048 -0.00641 0.000001000.00000 131 D54 0.03116 -0.01466 0.000001000.00000 132 D55 -0.02281 -0.02160 0.000001000.00000 133 D56 -0.03932 0.00492 0.000001000.00000 134 D57 -0.02864 -0.00333 0.000001000.00000 135 D58 0.04635 -0.03330 0.000001000.00000 136 D59 0.07436 -0.03203 0.000001000.00000 137 D60 0.04215 -0.02654 0.000001000.00000 138 D61 -0.03693 0.03055 0.000001000.00000 139 D62 -0.08855 0.05954 0.000001000.00000 140 D63 -0.14124 0.12654 0.000001000.00000 141 D64 -0.19286 0.15553 0.000001000.00000 142 D65 0.05571 -0.02829 0.000001000.00000 143 D66 0.00410 0.00070 0.000001000.00000 144 D67 -0.04187 0.04328 0.000001000.00000 145 D68 -0.02862 0.01870 0.000001000.00000 146 D69 -0.03712 0.02386 0.000001000.00000 147 D70 0.05996 -0.03384 0.000001000.00000 148 D71 0.07321 -0.05842 0.000001000.00000 149 D72 0.06472 -0.05327 0.000001000.00000 150 D73 -0.12559 0.11825 0.000001000.00000 151 D74 -0.11234 0.09367 0.000001000.00000 152 D75 -0.12084 0.09882 0.000001000.00000 153 D76 0.10239 -0.04937 0.000001000.00000 154 D77 0.05209 -0.04668 0.000001000.00000 155 D78 0.18515 -0.13118 0.000001000.00000 156 D79 0.13484 -0.12849 0.000001000.00000 157 D80 -0.00524 0.02644 0.000001000.00000 158 D81 -0.05555 0.02914 0.000001000.00000 159 D82 0.09567 -0.05638 0.000001000.00000 160 D83 -0.00171 0.00509 0.000001000.00000 161 D84 0.04612 -0.01956 0.000001000.00000 162 D85 -0.04825 0.00412 0.000001000.00000 163 D86 -0.00041 -0.02053 0.000001000.00000 164 D87 -0.00804 -0.02995 0.000001000.00000 165 D88 -0.00952 -0.04120 0.000001000.00000 166 D89 0.04685 -0.05377 0.000001000.00000 167 D90 0.05407 -0.05335 0.000001000.00000 168 D91 0.00999 0.03881 0.000001000.00000 169 D92 0.00456 0.03858 0.000001000.00000 RFO step: Lambda0=3.030425692D-08 Lambda=-6.54548648D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03560268 RMS(Int)= 0.00080498 Iteration 2 RMS(Cart)= 0.00086610 RMS(Int)= 0.00022447 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00022447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66173 0.00005 0.00000 -0.00440 -0.00456 2.65718 R2 4.08606 -0.00012 0.00000 0.00441 0.00430 4.09036 R3 2.06533 0.00000 0.00000 -0.00105 -0.00105 2.06429 R4 2.81430 -0.00006 0.00000 0.00161 0.00157 2.81587 R5 4.08797 -0.00007 0.00000 0.00224 0.00243 4.09041 R6 2.06533 0.00001 0.00000 -0.00090 -0.00090 2.06444 R7 2.81464 -0.00008 0.00000 -0.00062 -0.00035 2.81429 R8 2.81738 -0.00015 0.00000 -0.00559 -0.00535 2.81203 R9 2.87778 0.00002 0.00000 0.00285 0.00285 2.88063 R10 2.12145 -0.00002 0.00000 -0.00174 -0.00174 2.11971 R11 2.12814 -0.00005 0.00000 0.00064 0.00088 2.12902 R12 2.08324 -0.00002 0.00000 -0.00034 -0.00034 2.08290 R13 2.63232 0.00008 0.00000 0.00341 0.00346 2.63578 R14 2.81510 0.00064 0.00000 -0.00588 -0.00589 2.80921 R15 2.08296 0.00007 0.00000 -0.00042 -0.00042 2.08254 R16 2.63334 -0.00033 0.00000 0.00038 0.00044 2.63378 R17 2.12050 0.00016 0.00000 -0.00020 -0.00020 2.12030 R18 2.12791 0.00015 0.00000 -0.00077 -0.00077 2.12715 R19 10.29020 -0.00010 0.00000 -0.10339 -0.10363 10.18657 R20 2.07994 -0.00006 0.00000 0.00090 0.00090 2.08084 R21 2.64034 0.00002 0.00000 0.00246 0.00258 2.64292 R22 2.07993 0.00000 0.00000 0.00069 0.00069 2.08062 R23 2.30647 0.00013 0.00000 -0.00060 -0.00060 2.30587 R24 2.66220 0.00006 0.00000 -0.00054 -0.00053 2.66167 R25 2.30647 0.00008 0.00000 -0.00013 -0.00016 2.30631 R26 2.66253 0.00008 0.00000 -0.00179 -0.00175 2.66078 A1 1.88003 0.00001 0.00000 -0.00990 -0.01023 1.86980 A2 2.20108 0.00000 0.00000 0.00878 0.00869 2.20978 A3 1.86737 0.00006 0.00000 -0.00029 -0.00017 1.86720 A4 1.54619 0.00004 0.00000 -0.00288 -0.00264 1.54355 A5 1.74346 -0.00009 0.00000 0.00548 0.00555 1.74900 A6 2.10416 -0.00004 0.00000 -0.00479 -0.00483 2.09933 A7 1.87486 0.00000 0.00000 0.01104 0.01062 1.88548 A8 2.20162 0.00003 0.00000 0.00367 0.00354 2.20516 A9 1.86745 -0.00002 0.00000 0.00044 0.00036 1.86781 A10 1.54660 -0.00004 0.00000 0.00059 0.00069 1.54729 A11 1.75077 0.00004 0.00000 -0.03533 -0.03502 1.71575 A12 2.10246 -0.00001 0.00000 0.00656 0.00652 2.10898 A13 1.98188 0.00002 0.00000 -0.00096 -0.00206 1.97981 A14 1.92018 -0.00002 0.00000 0.00577 0.00622 1.92641 A15 1.87780 0.00001 0.00000 -0.00989 -0.00951 1.86829 A16 1.91825 0.00002 0.00000 0.00378 0.00399 1.92224 A17 1.90458 -0.00004 0.00000 -0.00288 -0.00290 1.90169 A18 1.85645 0.00001 0.00000 0.00415 0.00420 1.86065 A19 1.65145 0.00010 0.00000 0.00713 0.00732 1.65877 A20 1.71287 0.00000 0.00000 -0.01117 -0.01108 1.70179 A21 1.68902 -0.00012 0.00000 0.00954 0.00937 1.69839 A22 2.02850 -0.00006 0.00000 0.00423 0.00458 2.03308 A23 2.09515 0.00004 0.00000 -0.01087 -0.01135 2.08380 A24 2.09297 0.00003 0.00000 0.00433 0.00444 2.09741 A25 1.65919 -0.00004 0.00000 -0.01006 -0.01002 1.64917 A26 1.71058 -0.00002 0.00000 0.00208 0.00211 1.71269 A27 1.68946 0.00000 0.00000 0.00208 0.00202 1.69149 A28 2.02972 0.00002 0.00000 -0.00470 -0.00451 2.02521 A29 2.09026 0.00001 0.00000 0.00609 0.00578 2.09604 A30 2.09434 -0.00001 0.00000 0.00086 0.00094 2.09529 A31 1.98202 -0.00009 0.00000 0.00310 0.00223 1.98424 A32 1.91941 -0.00002 0.00000 0.00139 0.00158 1.92099 A33 1.90377 -0.00001 0.00000 -0.00113 -0.00080 1.90297 A34 1.92189 0.00008 0.00000 -0.00343 -0.00305 1.91884 A35 1.87378 0.00006 0.00000 0.00150 0.00164 1.87542 A36 1.85825 -0.00002 0.00000 -0.00173 -0.00186 1.85639 A37 0.68706 0.00002 0.00000 0.01119 0.01121 0.69827 A38 2.10771 -0.00002 0.00000 -0.00102 -0.00095 2.10675 A39 2.06260 -0.00001 0.00000 0.00122 0.00104 2.06363 A40 2.10042 0.00002 0.00000 -0.00168 -0.00160 2.09882 A41 2.06364 0.00006 0.00000 -0.00254 -0.00274 2.06090 A42 2.10678 -0.00002 0.00000 0.00169 0.00177 2.10856 A43 2.10007 -0.00004 0.00000 -0.00034 -0.00025 2.09982 A44 2.35184 0.00001 0.00000 0.00012 0.00015 2.35200 A45 1.90287 -0.00005 0.00000 0.00000 -0.00008 1.90280 A46 2.02843 0.00004 0.00000 -0.00011 -0.00007 2.02835 A47 2.35279 -0.00003 0.00000 -0.00326 -0.00313 2.34967 A48 1.90258 0.00001 0.00000 0.00088 0.00076 1.90334 A49 2.02777 0.00002 0.00000 0.00252 0.00238 2.03015 A50 0.96031 0.00002 0.00000 0.01961 0.01889 0.97920 A51 1.88444 0.00000 0.00000 -0.00118 -0.00117 1.88327 D1 0.00776 0.00009 0.00000 -0.04092 -0.04082 -0.03306 D2 1.77765 0.00005 0.00000 -0.02950 -0.02956 1.74810 D3 -1.85946 0.00006 0.00000 -0.00586 -0.00585 -1.86531 D4 -1.76553 0.00003 0.00000 -0.03326 -0.03306 -1.79859 D5 0.00437 0.00000 0.00000 -0.02184 -0.02180 -0.01743 D6 2.65044 0.00000 0.00000 0.00180 0.00190 2.65234 D7 1.86883 0.00002 0.00000 -0.03895 -0.03887 1.82997 D8 -2.64446 -0.00002 0.00000 -0.02754 -0.02761 -2.67206 D9 0.00162 -0.00001 0.00000 -0.00389 -0.00390 -0.00228 D10 -1.11143 0.00000 0.00000 0.02892 0.02920 -1.08223 D11 3.12119 -0.00002 0.00000 0.03544 0.03549 -3.12650 D12 0.99741 0.00000 0.00000 0.03358 0.03354 1.03095 D13 1.11675 0.00001 0.00000 0.03509 0.03534 1.15209 D14 -0.93381 -0.00001 0.00000 0.04161 0.04164 -0.89218 D15 -3.05760 0.00001 0.00000 0.03975 0.03968 -3.01791 D16 -3.05816 -0.00004 0.00000 0.03009 0.03034 -3.02782 D17 1.17446 -0.00005 0.00000 0.03661 0.03663 1.21109 D18 -0.94932 -0.00003 0.00000 0.03475 0.03468 -0.91464 D19 3.12343 0.00002 0.00000 -0.00542 -0.00534 3.11809 D20 -0.00764 0.00002 0.00000 -0.00565 -0.00562 -0.01326 D21 -1.20314 0.00002 0.00000 -0.01412 -0.01434 -1.21748 D22 1.94897 0.00002 0.00000 -0.01434 -0.01462 1.93435 D23 0.44169 -0.00001 0.00000 -0.01525 -0.01518 0.42651 D24 -2.68938 0.00000 0.00000 -0.01548 -0.01546 -2.70484 D25 1.10184 0.00005 0.00000 0.02925 0.02886 1.13070 D26 -3.13322 0.00000 0.00000 0.03318 0.03315 -3.10007 D27 -1.01044 0.00001 0.00000 0.03743 0.03743 -0.97302 D28 -1.12596 0.00002 0.00000 0.02276 0.02248 -1.10349 D29 0.92216 -0.00002 0.00000 0.02670 0.02677 0.94893 D30 3.04494 -0.00001 0.00000 0.03094 0.03105 3.07598 D31 3.05004 0.00004 0.00000 0.01879 0.01818 3.06822 D32 -1.18502 -0.00001 0.00000 0.02272 0.02248 -1.16255 D33 0.93775 0.00000 0.00000 0.02697 0.02675 0.96450 D34 -3.12693 0.00002 0.00000 -0.00595 -0.00603 -3.13296 D35 0.00491 0.00000 0.00000 0.01223 0.01223 0.01714 D36 1.20232 0.00001 0.00000 -0.00392 -0.00383 1.19849 D37 -1.94902 0.00000 0.00000 0.01426 0.01442 -1.93460 D38 -0.44703 0.00004 0.00000 0.01523 0.01522 -0.43182 D39 2.68480 0.00002 0.00000 0.03342 0.03347 2.71828 D40 -1.21098 0.00005 0.00000 0.05425 0.05448 -1.15649 D41 -2.98127 0.00001 0.00000 0.06240 0.06235 -2.91891 D42 0.54431 -0.00003 0.00000 0.06766 0.06758 0.61189 D43 0.94717 0.00007 0.00000 0.06293 0.06301 1.01018 D44 -0.82312 0.00003 0.00000 0.07108 0.07088 -0.75224 D45 2.70246 -0.00001 0.00000 0.07633 0.07610 2.77856 D46 2.96259 0.00007 0.00000 0.06539 0.06594 3.02853 D47 1.19230 0.00004 0.00000 0.07354 0.07381 1.26611 D48 -1.56531 0.00000 0.00000 0.07879 0.07903 -1.48628 D49 0.02464 -0.00005 0.00000 -0.08156 -0.08166 -0.05702 D50 2.18706 -0.00002 0.00000 -0.08273 -0.08282 2.10425 D51 -2.06428 -0.00006 0.00000 -0.08467 -0.08462 -2.14890 D52 -2.13456 -0.00005 0.00000 -0.09131 -0.09140 -2.22596 D53 0.02786 -0.00002 0.00000 -0.09249 -0.09255 -0.06469 D54 2.05971 -0.00006 0.00000 -0.09443 -0.09436 1.96535 D55 2.11913 -0.00004 0.00000 -0.09679 -0.09705 2.02209 D56 -2.00163 -0.00002 0.00000 -0.09796 -0.09820 -2.09982 D57 0.03022 -0.00005 0.00000 -0.09990 -0.10000 -0.06979 D58 -0.27800 0.00001 0.00000 0.03086 0.02974 -0.24826 D59 -2.43550 0.00000 0.00000 0.04000 0.03987 -2.39564 D60 1.77913 0.00000 0.00000 0.03475 0.03435 1.81348 D61 1.14868 0.00003 0.00000 -0.00647 -0.00650 1.14218 D62 -1.82293 0.00003 0.00000 0.00143 0.00139 -1.82154 D63 -0.58526 -0.00002 0.00000 -0.01828 -0.01818 -0.60344 D64 2.72631 -0.00002 0.00000 -0.01038 -0.01029 2.71602 D65 2.95450 -0.00004 0.00000 -0.01264 -0.01262 2.94188 D66 -0.01712 -0.00004 0.00000 -0.00474 -0.00473 -0.02184 D67 1.17801 0.00003 0.00000 0.05473 0.05453 1.23254 D68 -0.98307 0.00005 0.00000 0.05327 0.05317 -0.92990 D69 -2.99928 0.00000 0.00000 0.05628 0.05605 -2.94323 D70 2.94997 -0.00001 0.00000 0.05093 0.05090 3.00087 D71 0.78889 0.00002 0.00000 0.04947 0.04953 0.83843 D72 -1.22732 -0.00003 0.00000 0.05248 0.05241 -1.17491 D73 -0.58150 0.00005 0.00000 0.05710 0.05707 -0.52443 D74 -2.74257 0.00007 0.00000 0.05565 0.05571 -2.68686 D75 1.52440 0.00003 0.00000 0.05865 0.05859 1.58299 D76 1.82259 -0.00002 0.00000 -0.00865 -0.00862 1.81397 D77 -1.15060 -0.00001 0.00000 0.00139 0.00139 -1.14921 D78 -2.71836 -0.00006 0.00000 -0.01786 -0.01790 -2.73627 D79 0.59163 -0.00006 0.00000 -0.00781 -0.00789 0.58374 D80 0.01885 0.00001 0.00000 -0.01263 -0.01264 0.00622 D81 -2.95434 0.00001 0.00000 -0.00259 -0.00262 -2.95697 D82 0.37245 0.00011 0.00000 0.07743 0.07715 0.44960 D83 0.00437 -0.00002 0.00000 -0.01109 -0.01106 -0.00669 D84 2.97667 -0.00001 0.00000 -0.01875 -0.01871 2.95796 D85 -2.96955 -0.00001 0.00000 -0.00115 -0.00116 -2.97071 D86 0.00275 -0.00001 0.00000 -0.00882 -0.00881 -0.00606 D87 0.01071 -0.00002 0.00000 0.01331 0.01327 0.02398 D88 -3.12255 -0.00002 0.00000 0.01314 0.01305 -3.10950 D89 -0.67374 -0.00002 0.00000 -0.03018 -0.02996 -0.70370 D90 2.47813 0.00000 0.00000 -0.04932 -0.04920 2.42893 D91 -0.00970 0.00002 0.00000 -0.01575 -0.01572 -0.02542 D92 3.12418 0.00000 0.00000 -0.00141 -0.00126 3.12293 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.184111 0.001800 NO RMS Displacement 0.035550 0.001200 NO Predicted change in Energy=-3.988661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410154 0.759872 -1.014286 2 6 0 0.401236 -0.645738 -1.050951 3 6 0 -2.303534 -0.748286 -0.677687 4 6 0 -1.239571 -1.337625 0.179629 5 6 0 -1.271058 1.376658 0.201560 6 6 0 -2.291367 0.775905 -0.697307 7 1 0 -2.229220 -1.148528 -1.722914 8 1 0 -3.291610 -1.101182 -0.267247 9 1 0 -2.143061 1.146207 -1.746020 10 1 0 -3.298159 1.155310 -0.366428 11 1 0 -1.133249 2.466734 0.116586 12 1 0 -1.059080 -2.418968 0.065545 13 6 0 -0.888242 0.713435 1.366074 14 1 0 -0.451950 1.267943 2.211455 15 6 0 -0.867556 -0.684940 1.354813 16 1 0 -0.410062 -1.240638 2.187961 17 1 0 0.053727 1.434233 -1.796255 18 1 0 0.021386 -1.269837 -1.863149 19 6 0 1.538673 1.165024 -0.129594 20 6 0 1.525379 -1.111289 -0.192196 21 8 0 2.007264 2.232414 0.230997 22 8 0 1.970681 -2.204081 0.119258 23 8 0 2.174656 0.008442 0.362035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406117 0.000000 3 C 3.122810 2.732329 0.000000 4 C 2.923443 2.164550 1.488062 0.000000 5 C 2.164527 2.907823 2.520807 2.714555 0.000000 6 C 2.720101 3.065330 1.524366 2.518393 1.486572 7 H 3.333232 2.761092 1.121703 2.152866 3.316360 8 H 4.210065 3.802464 1.126628 2.113402 3.231424 9 H 2.683951 3.188673 2.180869 3.270143 2.146290 10 H 3.785191 4.171075 2.170216 3.278824 2.116777 11 H 2.564048 3.661321 3.512377 3.806367 1.102033 12 H 3.664656 2.554100 2.211840 1.102223 3.803973 13 C 2.711845 3.058122 2.883858 2.395398 1.393739 14 H 3.377390 3.877292 3.980036 3.396712 2.173117 15 C 3.054940 2.720123 2.489397 1.394794 2.396454 16 H 3.863830 3.391557 3.469810 2.175061 3.396666 17 H 1.092373 2.236632 3.401656 3.641419 2.397840 18 H 2.234150 1.092452 2.661313 2.401572 3.596855 19 C 1.490095 2.328416 4.327091 3.752001 2.837083 20 C 2.328262 1.489260 3.876602 2.799005 3.763640 21 O 2.503971 3.536450 5.319141 4.825946 3.388300 22 O 3.536267 2.502194 4.585125 3.325674 4.830873 23 O 2.360588 2.359979 4.659168 3.674522 3.710891 6 7 8 9 10 6 C 0.000000 7 H 2.181554 0.000000 8 H 2.169998 1.802743 0.000000 9 H 1.122014 2.296468 2.925182 0.000000 10 H 1.125637 2.879298 2.258680 1.799335 0.000000 11 H 2.205122 4.201790 4.187586 2.496560 2.576814 12 H 3.508232 2.486328 2.613714 4.143338 4.239757 13 C 2.496038 3.847984 3.425894 3.383340 3.000753 14 H 3.476558 4.947452 4.452009 4.305378 3.841754 15 C 2.893528 3.397270 2.946247 3.820363 3.501003 16 H 3.991306 4.314251 3.788247 4.916962 4.539446 17 H 2.672181 3.447881 4.467379 2.216159 3.654770 18 H 3.300466 2.258231 3.681208 3.245892 4.375030 19 C 3.891390 4.699809 5.337253 4.020989 4.842636 20 C 4.287679 4.054811 4.817584 4.579095 5.332387 21 O 4.632645 5.761626 6.280062 4.723732 5.446520 22 O 5.264233 4.706055 5.390499 5.623750 6.267541 23 O 4.653662 5.007965 5.613139 4.937721 5.638942 11 12 13 14 15 11 H 0.000000 12 H 4.886532 0.000000 13 C 2.166866 3.395955 0.000000 14 H 2.507937 4.308927 1.101135 0.000000 15 C 3.396594 2.169273 1.398573 2.172629 0.000000 16 H 4.307923 2.512834 2.173144 2.509041 1.101016 17 H 2.476677 4.421741 3.377452 4.042908 3.907543 18 H 4.383434 2.491539 3.897265 4.823564 3.389337 19 C 2.982318 4.430733 2.886325 3.074684 3.378723 20 C 4.468322 2.907900 3.403438 3.917667 2.881172 21 O 3.151320 5.573616 3.461163 3.301538 4.247177 22 O 5.608110 3.037847 4.270818 4.722434 3.448185 23 O 4.128641 4.054291 3.299463 3.450472 3.274362 16 17 18 19 20 16 H 0.000000 17 H 4.821205 0.000000 18 H 4.074125 2.705090 0.000000 19 C 3.867278 2.248399 3.352003 0.000000 20 C 3.070474 3.349395 2.253712 2.277213 0.000000 21 O 4.662109 2.926286 4.538163 1.220215 3.404652 22 O 3.297832 4.536654 2.933002 3.405793 1.220447 23 O 3.402202 3.345061 3.349928 1.408494 1.408024 21 22 23 21 O 0.000000 22 O 4.438053 0.000000 23 O 2.234109 2.235130 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289136 -0.712805 -1.036259 2 6 0 -0.267415 0.693131 -1.042227 3 6 0 2.406063 0.764150 -0.482681 4 6 0 1.290156 1.344860 0.312211 5 6 0 1.300156 -1.369464 0.278324 6 6 0 2.384092 -0.759139 -0.535605 7 1 0 2.406551 1.186668 -1.521765 8 1 0 3.366223 1.099751 0.001835 9 1 0 2.305352 -1.106247 -1.599669 10 1 0 3.363009 -1.154163 -0.144791 11 1 0 1.160509 -2.456287 0.160881 12 1 0 1.125850 2.429883 0.209145 13 6 0 0.843245 -0.727253 1.427804 14 1 0 0.345943 -1.295362 2.229330 15 6 0 0.833637 0.671181 1.444995 16 1 0 0.324165 1.213437 2.256557 17 1 0 0.115129 -1.373870 -1.806221 18 1 0 0.171814 1.330617 -1.813032 19 6 0 -1.478617 -1.126335 -0.239697 20 6 0 -1.444366 1.150583 -0.252658 21 8 0 -1.978653 -2.196835 0.065131 22 8 0 -1.901955 2.240532 0.050846 23 8 0 -2.138322 0.025317 0.231834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563195 0.8635859 0.6547540 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0361861216 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513597312049E-01 A.U. after 15 cycles Convg = 0.3449D-08 -V/T = 0.9989 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 0.000853855 0.001083214 0.000419096 2 6 0.000869047 -0.000806005 -0.000081831 3 6 -0.001228266 0.001308779 -0.000467746 4 6 0.000640328 0.000389682 0.003141220 5 6 0.001255262 0.000277608 0.003507338 6 6 -0.002169726 -0.001653255 -0.001691575 7 1 0.000165680 0.000237451 -0.000159124 8 1 -0.000263394 0.000022942 -0.000573347 9 1 -0.000202448 -0.000192718 -0.000615209 10 1 -0.000557389 -0.000115909 0.000029946 11 1 0.000491174 0.000294112 0.000208096 12 1 -0.000096754 -0.000046925 0.000361832 13 6 0.000429967 -0.000045897 -0.001068053 14 1 -0.000411462 -0.000157007 -0.000177831 15 6 0.000615122 -0.000224904 -0.001980003 16 1 -0.000304344 0.000148021 -0.000260038 17 1 -0.000236320 -0.000090277 -0.000443390 18 1 0.000113008 -0.000016329 -0.000215337 19 6 -0.000571469 0.000089600 -0.000167618 20 6 -0.001388632 -0.000752266 0.000630073 21 8 0.000160763 0.000658182 0.000235722 22 8 0.000744479 -0.000477646 -0.000189327 23 8 0.001091520 0.000069545 -0.000442893 ------------------------------------------------------------------- Cartesian Forces: Max 0.003507338 RMS 0.000899296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003348809 RMS 0.000428666 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 20 26 27 28 32 33 34 35 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 --- -0.05538 0.00078 0.00163 0.00870 0.01032 Eigenvalues --- 0.01476 0.01690 0.01812 0.02179 0.02460 Eigenvalues --- 0.02699 0.03014 0.03299 0.03487 0.03628 Eigenvalues --- 0.04097 0.04187 0.04506 0.04949 0.05081 Eigenvalues --- 0.05329 0.06559 0.07052 0.07265 0.07428 Eigenvalues --- 0.07583 0.08457 0.08903 0.09614 0.10240 Eigenvalues --- 0.10544 0.12609 0.13295 0.14515 0.15544 Eigenvalues --- 0.15833 0.16121 0.19883 0.23032 0.25397 Eigenvalues --- 0.26295 0.29535 0.30632 0.31464 0.31513 Eigenvalues --- 0.31644 0.31676 0.31728 0.31785 0.32347 Eigenvalues --- 0.34269 0.34362 0.36104 0.36459 0.40691 Eigenvalues --- 0.44920 0.47711 0.49543 0.54367 0.62747 Eigenvalues --- 0.68511 0.92444 1.031401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D64 D8 R19 1 0.56789 0.51563 0.14956 -0.14559 0.13835 D6 D78 D39 D79 R1 1 0.13762 -0.13283 0.12662 -0.12555 -0.12446 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09214 -0.12446 0.00081 -0.05538 2 R2 -0.41518 0.51563 0.00006 0.00078 3 R3 0.01597 -0.00959 0.00044 0.00163 4 R4 0.01236 0.01927 0.00062 0.00870 5 R5 -0.38314 0.56789 -0.00071 0.01032 6 R6 0.01595 -0.01264 -0.00009 0.01476 7 R7 0.01701 -0.00219 -0.00017 0.01690 8 R8 0.02825 -0.00702 -0.00038 0.01812 9 R9 -0.00123 -0.00616 0.00058 0.02179 10 R10 -0.00148 0.00011 -0.00002 0.02460 11 R11 0.00816 -0.00496 0.00001 0.02699 12 R12 0.00880 -0.00286 0.00011 0.03014 13 R13 0.06522 -0.10438 -0.00026 0.03299 14 R14 0.02790 -0.01187 0.00013 0.03487 15 R15 0.00889 -0.00295 -0.00029 0.03628 16 R16 0.05366 -0.09201 0.00044 0.04097 17 R17 -0.00165 -0.00165 0.00001 0.04187 18 R18 -0.00355 -0.00272 -0.00032 0.04506 19 R19 0.08521 0.13835 0.00002 0.04949 20 R20 -0.00413 0.00443 0.00019 0.05081 21 R21 -0.03604 0.09593 0.00002 0.05329 22 R22 -0.00407 0.00293 0.00002 0.06559 23 R23 -0.00006 -0.00425 0.00024 0.07052 24 R24 -0.01008 -0.01020 -0.00003 0.07265 25 R25 0.00610 -0.00145 -0.00008 0.07428 26 R26 -0.00936 0.00614 0.00001 0.07583 27 A1 0.04458 -0.00785 0.00017 0.08457 28 A2 -0.07599 0.03708 -0.00040 0.08903 29 A3 -0.02088 0.02157 -0.00003 0.09614 30 A4 0.07027 -0.06020 -0.00029 0.10240 31 A5 0.06670 -0.05618 0.00032 0.10544 32 A6 0.00912 0.00160 0.00005 0.12609 33 A7 -0.02052 -0.02278 0.00018 0.13295 34 A8 -0.07681 0.04311 0.00017 0.14515 35 A9 -0.01617 0.01897 -0.00008 0.15544 36 A10 0.10854 -0.06694 0.00007 0.15833 37 A11 0.08742 -0.06055 -0.00014 0.16121 38 A12 0.01002 0.00943 -0.00024 0.19883 39 A13 -0.02538 0.02282 0.00050 0.23032 40 A14 -0.02766 0.01602 0.00044 0.25397 41 A15 0.00791 -0.02375 0.00012 0.26295 42 A16 0.00560 0.00690 0.00055 0.29535 43 A17 -0.00353 -0.02381 -0.00016 0.30632 44 A18 0.04829 -0.00127 0.00007 0.31464 45 A19 0.06367 -0.06946 0.00003 0.31513 46 A20 0.05327 -0.03093 -0.00017 0.31644 47 A21 0.05724 -0.03508 -0.00011 0.31676 48 A22 -0.00602 0.00459 -0.00016 0.31728 49 A23 -0.04047 0.02920 0.00006 0.31785 50 A24 -0.02186 0.01913 -0.00084 0.32347 51 A25 0.05440 -0.06107 0.00084 0.34269 52 A26 0.06583 -0.04208 -0.00012 0.34362 53 A27 0.05020 -0.03204 0.00417 0.36104 54 A28 -0.00647 0.00985 0.00118 0.36459 55 A29 -0.04115 0.02778 -0.00168 0.40691 56 A30 -0.01824 0.01444 0.00110 0.44920 57 A31 -0.00402 0.01527 -0.00020 0.47711 58 A32 -0.00300 0.00777 -0.00010 0.49543 59 A33 0.00285 -0.01565 -0.00123 0.54367 60 A34 -0.00767 0.00826 -0.00039 0.62747 61 A35 0.00413 -0.01494 0.00019 0.68511 62 A36 0.00891 -0.00279 -0.00009 0.92444 63 A37 0.02539 -0.04201 0.00089 1.03140 64 A38 -0.00246 0.01028 0.000001000.00000 65 A39 -0.02270 0.01743 0.000001000.00000 66 A40 0.03290 -0.02841 0.000001000.00000 67 A41 -0.00975 0.01742 0.000001000.00000 68 A42 -0.00898 0.01155 0.000001000.00000 69 A43 0.02665 -0.03283 0.000001000.00000 70 A44 -0.01103 -0.00240 0.000001000.00000 71 A45 0.01596 -0.02092 0.000001000.00000 72 A46 -0.00491 0.02343 0.000001000.00000 73 A47 0.00255 0.00520 0.000001000.00000 74 A48 0.01082 -0.01411 0.000001000.00000 75 A49 -0.01330 0.00887 0.000001000.00000 76 A50 -0.04715 0.03761 0.000001000.00000 77 A51 0.01066 -0.00451 0.000001000.00000 78 D1 0.00291 -0.00115 0.000001000.00000 79 D2 0.09328 -0.08811 0.000001000.00000 80 D3 -0.08052 0.06831 0.000001000.00000 81 D4 -0.09188 0.06815 0.000001000.00000 82 D5 -0.00151 -0.01880 0.000001000.00000 83 D6 -0.17531 0.13762 0.000001000.00000 84 D7 0.08762 -0.05864 0.000001000.00000 85 D8 0.17800 -0.14559 0.000001000.00000 86 D9 0.00420 0.01083 0.000001000.00000 87 D10 0.01286 -0.00747 0.000001000.00000 88 D11 -0.00206 0.00151 0.000001000.00000 89 D12 -0.01059 0.00407 0.000001000.00000 90 D13 -0.03299 0.00819 0.000001000.00000 91 D14 -0.04792 0.01717 0.000001000.00000 92 D15 -0.05645 0.01973 0.000001000.00000 93 D16 -0.00517 -0.00598 0.000001000.00000 94 D17 -0.02010 0.00300 0.000001000.00000 95 D18 -0.02863 0.00555 0.000001000.00000 96 D19 0.00692 0.02588 0.000001000.00000 97 D20 0.00466 0.01174 0.000001000.00000 98 D21 0.07569 0.00164 0.000001000.00000 99 D22 0.07343 -0.01250 0.000001000.00000 100 D23 0.20053 -0.10264 0.000001000.00000 101 D24 0.19827 -0.11679 0.000001000.00000 102 D25 -0.00857 0.01066 0.000001000.00000 103 D26 0.00665 -0.00339 0.000001000.00000 104 D27 0.00987 0.00097 0.000001000.00000 105 D28 0.03579 -0.00415 0.000001000.00000 106 D29 0.05101 -0.01820 0.000001000.00000 107 D30 0.05423 -0.01385 0.000001000.00000 108 D31 0.00344 0.00040 0.000001000.00000 109 D32 0.01866 -0.01365 0.000001000.00000 110 D33 0.02188 -0.00929 0.000001000.00000 111 D34 0.00067 -0.03522 0.000001000.00000 112 D35 -0.01176 -0.03017 0.000001000.00000 113 D36 -0.00653 0.00764 0.000001000.00000 114 D37 -0.01896 0.01269 0.000001000.00000 115 D38 -0.18933 0.12157 0.000001000.00000 116 D39 -0.20176 0.12662 0.000001000.00000 117 D40 0.02210 -0.04199 0.000001000.00000 118 D41 -0.07052 0.02864 0.000001000.00000 119 D42 0.11831 -0.11809 0.000001000.00000 120 D43 -0.01082 -0.00352 0.000001000.00000 121 D44 -0.10344 0.06711 0.000001000.00000 122 D45 0.08539 -0.07961 0.000001000.00000 123 D46 0.03654 -0.01000 0.000001000.00000 124 D47 -0.05609 0.06063 0.000001000.00000 125 D48 0.13274 -0.08609 0.000001000.00000 126 D49 0.01141 0.00254 0.000001000.00000 127 D50 -0.00394 0.03063 0.000001000.00000 128 D51 0.00676 0.02262 0.000001000.00000 129 D52 0.06226 -0.04076 0.000001000.00000 130 D53 0.04691 -0.01267 0.000001000.00000 131 D54 0.05761 -0.02069 0.000001000.00000 132 D55 0.00285 -0.02929 0.000001000.00000 133 D56 -0.01250 -0.00120 0.000001000.00000 134 D57 -0.00180 -0.00922 0.000001000.00000 135 D58 0.03423 -0.02601 0.000001000.00000 136 D59 0.06221 -0.02515 0.000001000.00000 137 D60 0.03060 -0.01999 0.000001000.00000 138 D61 -0.03498 0.02625 0.000001000.00000 139 D62 -0.08792 0.05410 0.000001000.00000 140 D63 -0.13425 0.12171 0.000001000.00000 141 D64 -0.18718 0.14956 0.000001000.00000 142 D65 0.05829 -0.02735 0.000001000.00000 143 D66 0.00535 0.00050 0.000001000.00000 144 D67 -0.05571 0.04776 0.000001000.00000 145 D68 -0.04291 0.01998 0.000001000.00000 146 D69 -0.05175 0.02721 0.000001000.00000 147 D70 0.04529 -0.02930 0.000001000.00000 148 D71 0.05809 -0.05709 0.000001000.00000 149 D72 0.04925 -0.04985 0.000001000.00000 150 D73 -0.13960 0.11695 0.000001000.00000 151 D74 -0.12680 0.08917 0.000001000.00000 152 D75 -0.13564 0.09641 0.000001000.00000 153 D76 0.10286 -0.04759 0.000001000.00000 154 D77 0.05053 -0.04031 0.000001000.00000 155 D78 0.18836 -0.13283 0.000001000.00000 156 D79 0.13603 -0.12555 0.000001000.00000 157 D80 -0.00167 0.01847 0.000001000.00000 158 D81 -0.05401 0.02575 0.000001000.00000 159 D82 0.07235 -0.04700 0.000001000.00000 160 D83 0.00150 0.00386 0.000001000.00000 161 D84 0.05041 -0.01918 0.000001000.00000 162 D85 -0.04687 0.00704 0.000001000.00000 163 D86 0.00204 -0.01600 0.000001000.00000 164 D87 -0.01171 -0.03093 0.000001000.00000 165 D88 -0.01342 -0.04201 0.000001000.00000 166 D89 0.05245 -0.05212 0.000001000.00000 167 D90 0.06565 -0.05753 0.000001000.00000 168 D91 0.01435 0.03764 0.000001000.00000 169 D92 0.00442 0.04164 0.000001000.00000 RFO step: Lambda0=1.171914393D-05 Lambda=-3.13010769D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02422270 RMS(Int)= 0.00028651 Iteration 2 RMS(Cart)= 0.00032685 RMS(Int)= 0.00008720 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65718 0.00099 0.00000 0.00683 0.00678 2.66396 R2 4.09036 0.00054 0.00000 -0.00002 -0.00006 4.09030 R3 2.06429 0.00034 0.00000 0.00158 0.00158 2.06586 R4 2.81587 -0.00001 0.00000 -0.00379 -0.00381 2.81207 R5 4.09041 0.00031 0.00000 -0.01046 -0.01045 4.07996 R6 2.06444 0.00013 0.00000 0.00159 0.00159 2.06602 R7 2.81429 -0.00034 0.00000 0.00050 0.00061 2.81491 R8 2.81203 0.00163 0.00000 0.00779 0.00787 2.81989 R9 2.88063 -0.00112 0.00000 -0.00374 -0.00375 2.87688 R10 2.11971 0.00007 0.00000 0.00068 0.00068 2.12040 R11 2.12902 -0.00049 0.00000 -0.00016 -0.00013 2.12889 R12 2.08290 -0.00001 0.00000 0.00041 0.00041 2.08331 R13 2.63578 -0.00191 0.00000 -0.00499 -0.00502 2.63076 R14 2.80921 0.00335 0.00000 0.01090 0.01090 2.82012 R15 2.08254 0.00034 0.00000 0.00124 0.00124 2.08378 R16 2.63378 -0.00122 0.00000 -0.00338 -0.00329 2.63050 R17 2.12030 0.00048 0.00000 0.00138 0.00138 2.12168 R18 2.12715 0.00047 0.00000 0.00158 0.00158 2.12872 R19 10.18657 0.00069 0.00000 0.09769 0.09763 10.28420 R20 2.08084 -0.00038 0.00000 -0.00145 -0.00145 2.07940 R21 2.64292 -0.00038 0.00000 -0.00425 -0.00418 2.63874 R22 2.08062 -0.00040 0.00000 -0.00138 -0.00138 2.07923 R23 2.30587 0.00071 0.00000 0.00098 0.00098 2.30686 R24 2.66167 0.00068 0.00000 0.00198 0.00195 2.66361 R25 2.30631 0.00022 0.00000 0.00065 0.00068 2.30699 R26 2.66078 0.00076 0.00000 0.00263 0.00262 2.66340 A1 1.86980 -0.00026 0.00000 0.00223 0.00192 1.87172 A2 2.20978 -0.00005 0.00000 -0.01073 -0.01074 2.19904 A3 1.86720 0.00000 0.00000 0.00106 0.00110 1.86830 A4 1.54355 0.00015 0.00000 0.01028 0.01048 1.55403 A5 1.74900 0.00014 0.00000 -0.00323 -0.00313 1.74588 A6 2.09933 0.00003 0.00000 0.00479 0.00471 2.10404 A7 1.88548 -0.00018 0.00000 -0.00258 -0.00296 1.88252 A8 2.20516 0.00006 0.00000 -0.00552 -0.00555 2.19961 A9 1.86781 0.00017 0.00000 -0.00088 -0.00101 1.86681 A10 1.54729 0.00013 0.00000 0.00165 0.00179 1.54907 A11 1.71575 -0.00012 0.00000 0.02901 0.02922 1.74497 A12 2.10898 -0.00018 0.00000 -0.00612 -0.00634 2.10264 A13 1.97981 0.00019 0.00000 0.00252 0.00239 1.98220 A14 1.92641 0.00007 0.00000 -0.00360 -0.00353 1.92288 A15 1.86829 -0.00001 0.00000 0.00453 0.00453 1.87282 A16 1.92224 -0.00011 0.00000 -0.00311 -0.00312 1.91912 A17 1.90169 -0.00018 0.00000 -0.00025 -0.00020 1.90148 A18 1.86065 0.00002 0.00000 0.00005 0.00007 1.86072 A19 1.65877 0.00040 0.00000 0.00779 0.00789 1.66666 A20 1.70179 -0.00008 0.00000 0.00677 0.00684 1.70863 A21 1.69839 -0.00037 0.00000 -0.01682 -0.01699 1.68140 A22 2.03308 -0.00017 0.00000 -0.00292 -0.00295 2.03013 A23 2.08380 0.00021 0.00000 0.00704 0.00700 2.09079 A24 2.09741 -0.00001 0.00000 -0.00297 -0.00290 2.09452 A25 1.64917 0.00043 0.00000 -0.00053 -0.00055 1.64862 A26 1.71269 -0.00015 0.00000 -0.00604 -0.00593 1.70676 A27 1.69149 -0.00043 0.00000 -0.00326 -0.00335 1.68813 A28 2.02521 0.00010 0.00000 0.00508 0.00507 2.03029 A29 2.09604 -0.00004 0.00000 0.00207 0.00206 2.09810 A30 2.09529 0.00001 0.00000 -0.00329 -0.00332 2.09197 A31 1.98424 -0.00071 0.00000 -0.00397 -0.00405 1.98019 A32 1.92099 0.00003 0.00000 -0.00363 -0.00367 1.91732 A33 1.90297 -0.00010 0.00000 0.00188 0.00198 1.90495 A34 1.91884 0.00046 0.00000 0.00154 0.00159 1.92043 A35 1.87542 0.00048 0.00000 0.00433 0.00431 1.87973 A36 1.85639 -0.00012 0.00000 0.00034 0.00032 1.85671 A37 0.69827 0.00038 0.00000 -0.00514 -0.00541 0.69287 A38 2.10675 -0.00009 0.00000 -0.00033 -0.00035 2.10641 A39 2.06363 0.00018 0.00000 0.00100 0.00100 2.06463 A40 2.09882 -0.00005 0.00000 0.00067 0.00065 2.09948 A41 2.06090 0.00042 0.00000 0.00177 0.00165 2.06255 A42 2.10856 -0.00024 0.00000 -0.00088 -0.00084 2.10771 A43 2.09982 -0.00013 0.00000 0.00060 0.00064 2.10046 A44 2.35200 -0.00001 0.00000 0.00028 0.00031 2.35231 A45 1.90280 -0.00016 0.00000 -0.00017 -0.00025 1.90255 A46 2.02835 0.00017 0.00000 -0.00015 -0.00011 2.02824 A47 2.34967 -0.00001 0.00000 0.00356 0.00351 2.35318 A48 1.90334 -0.00014 0.00000 -0.00097 -0.00107 1.90228 A49 2.03015 0.00015 0.00000 -0.00243 -0.00251 2.02764 A50 0.97920 0.00012 0.00000 -0.01589 -0.01603 0.96317 A51 1.88327 0.00013 0.00000 0.00165 0.00156 1.88482 D1 -0.03306 -0.00004 0.00000 0.04102 0.04109 0.00803 D2 1.74810 0.00002 0.00000 0.03839 0.03836 1.78645 D3 -1.86531 0.00009 0.00000 0.00975 0.00976 -1.85555 D4 -1.79859 0.00000 0.00000 0.03049 0.03064 -1.76795 D5 -0.01743 0.00006 0.00000 0.02786 0.02790 0.01047 D6 2.65234 0.00013 0.00000 -0.00078 -0.00069 2.65166 D7 1.82997 0.00001 0.00000 0.03874 0.03882 1.86879 D8 -2.67206 0.00007 0.00000 0.03612 0.03609 -2.63598 D9 -0.00228 0.00014 0.00000 0.00748 0.00749 0.00521 D10 -1.08223 -0.00007 0.00000 -0.03499 -0.03499 -1.11722 D11 -3.12650 -0.00023 0.00000 -0.03911 -0.03912 3.11756 D12 1.03095 -0.00010 0.00000 -0.03351 -0.03355 0.99741 D13 1.15209 -0.00012 0.00000 -0.04217 -0.04213 1.10996 D14 -0.89218 -0.00028 0.00000 -0.04629 -0.04626 -0.93844 D15 -3.01791 -0.00015 0.00000 -0.04069 -0.04068 -3.05859 D16 -3.02782 -0.00005 0.00000 -0.03555 -0.03554 -3.06337 D17 1.21109 -0.00021 0.00000 -0.03967 -0.03967 1.17142 D18 -0.91464 -0.00008 0.00000 -0.03407 -0.03409 -0.94874 D19 3.11809 0.00004 0.00000 0.00259 0.00266 3.12075 D20 -0.01326 0.00010 0.00000 0.00787 0.00789 -0.00537 D21 -1.21748 -0.00019 0.00000 0.00407 0.00385 -1.21363 D22 1.93435 -0.00013 0.00000 0.00934 0.00908 1.94344 D23 0.42651 0.00008 0.00000 0.01533 0.01540 0.44191 D24 -2.70484 0.00014 0.00000 0.02060 0.02063 -2.68421 D25 1.13070 0.00028 0.00000 -0.03495 -0.03501 1.09569 D26 -3.10007 0.00017 0.00000 -0.03528 -0.03525 -3.13532 D27 -0.97302 0.00005 0.00000 -0.04072 -0.04067 -1.01369 D28 -1.10349 0.00020 0.00000 -0.02909 -0.02909 -1.13258 D29 0.94893 0.00009 0.00000 -0.02942 -0.02933 0.91960 D30 3.07598 -0.00003 0.00000 -0.03486 -0.03475 3.04123 D31 3.06822 0.00037 0.00000 -0.02490 -0.02501 3.04321 D32 -1.16255 0.00026 0.00000 -0.02523 -0.02525 -1.18780 D33 0.96450 0.00014 0.00000 -0.03067 -0.03067 0.93384 D34 -3.13296 -0.00003 0.00000 0.00423 0.00417 -3.12879 D35 0.01714 -0.00034 0.00000 -0.02054 -0.02057 -0.00344 D36 1.19849 0.00016 0.00000 -0.00399 -0.00385 1.19464 D37 -1.93460 -0.00016 0.00000 -0.02876 -0.02860 -1.96320 D38 -0.43182 0.00011 0.00000 -0.02242 -0.02237 -0.45418 D39 2.71828 -0.00021 0.00000 -0.04719 -0.04711 2.67117 D40 -1.15649 -0.00017 0.00000 -0.01381 -0.01367 -1.17016 D41 -2.91891 -0.00026 0.00000 -0.02503 -0.02500 -2.94391 D42 0.61189 -0.00032 0.00000 -0.02738 -0.02739 0.58450 D43 1.01018 -0.00012 0.00000 -0.01884 -0.01876 0.99143 D44 -0.75224 -0.00021 0.00000 -0.03005 -0.03008 -0.78232 D45 2.77856 -0.00027 0.00000 -0.03240 -0.03247 2.74609 D46 3.02853 -0.00006 0.00000 -0.01811 -0.01798 3.01055 D47 1.26611 -0.00015 0.00000 -0.02933 -0.02930 1.23681 D48 -1.48628 -0.00022 0.00000 -0.03168 -0.03170 -1.51797 D49 -0.05702 0.00012 0.00000 0.02432 0.02429 -0.03273 D50 2.10425 0.00023 0.00000 0.02063 0.02061 2.12486 D51 -2.14890 0.00005 0.00000 0.02008 0.02006 -2.12884 D52 -2.22596 -0.00003 0.00000 0.02961 0.02959 -2.19637 D53 -0.06469 0.00008 0.00000 0.02592 0.02591 -0.03878 D54 1.96535 -0.00010 0.00000 0.02536 0.02536 1.99071 D55 2.02209 0.00011 0.00000 0.03147 0.03139 2.05348 D56 -2.09982 0.00022 0.00000 0.02778 0.02771 -2.07211 D57 -0.06979 0.00004 0.00000 0.02722 0.02716 -0.04262 D58 -0.24826 -0.00018 0.00000 0.00842 0.00824 -0.24001 D59 -2.39564 -0.00030 0.00000 0.00276 0.00270 -2.39294 D60 1.81348 -0.00009 0.00000 0.00655 0.00646 1.81994 D61 1.14218 0.00047 0.00000 0.01543 0.01531 1.15749 D62 -1.82154 0.00018 0.00000 0.00591 0.00584 -1.81570 D63 -0.60344 0.00017 0.00000 0.01470 0.01468 -0.58876 D64 2.71602 -0.00012 0.00000 0.00518 0.00521 2.72123 D65 2.94188 0.00014 0.00000 0.01213 0.01209 2.95397 D66 -0.02184 -0.00015 0.00000 0.00261 0.00262 -0.01922 D67 1.23254 0.00001 0.00000 -0.01488 -0.01505 1.21749 D68 -0.92990 0.00013 0.00000 -0.00840 -0.00850 -0.93840 D69 -2.94323 -0.00022 0.00000 -0.01198 -0.01210 -2.95533 D70 3.00087 0.00008 0.00000 -0.02106 -0.02113 2.97974 D71 0.83843 0.00020 0.00000 -0.01457 -0.01458 0.82385 D72 -1.17491 -0.00016 0.00000 -0.01816 -0.01818 -1.19309 D73 -0.52443 0.00026 0.00000 -0.01114 -0.01118 -0.53560 D74 -2.68686 0.00038 0.00000 -0.00466 -0.00463 -2.69149 D75 1.58299 0.00002 0.00000 -0.00824 -0.00823 1.57476 D76 1.81397 -0.00014 0.00000 0.00972 0.00980 1.82377 D77 -1.14921 -0.00034 0.00000 0.00117 0.00129 -1.14793 D78 -2.73627 0.00009 0.00000 0.00758 0.00756 -2.72870 D79 0.58374 -0.00011 0.00000 -0.00097 -0.00095 0.58278 D80 0.00622 0.00030 0.00000 0.01978 0.01976 0.02598 D81 -2.95697 0.00010 0.00000 0.01123 0.01125 -2.94572 D82 0.44960 0.00019 0.00000 -0.02602 -0.02608 0.42352 D83 -0.00669 -0.00008 0.00000 -0.00016 -0.00015 -0.00683 D84 2.95796 0.00020 0.00000 0.00916 0.00913 2.96709 D85 -2.97071 -0.00027 0.00000 -0.00856 -0.00852 -2.97923 D86 -0.00606 0.00000 0.00000 0.00075 0.00075 -0.00531 D87 0.02398 -0.00032 0.00000 -0.02071 -0.02079 0.00320 D88 -3.10950 -0.00027 0.00000 -0.01654 -0.01665 -3.12615 D89 -0.70370 -0.00009 0.00000 0.01397 0.01396 -0.68974 D90 2.42893 0.00024 0.00000 0.04010 0.04004 2.46897 D91 -0.02542 0.00041 0.00000 0.02540 0.02548 0.00006 D92 3.12293 0.00016 0.00000 0.00570 0.00589 3.12882 Item Value Threshold Converged? Maximum Force 0.003349 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.091243 0.001800 NO RMS Displacement 0.024265 0.001200 NO Predicted change in Energy=-1.610441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402216 0.745829 -1.014500 2 6 0 0.406503 -0.663830 -1.025270 3 6 0 -2.311612 -0.733915 -0.690917 4 6 0 -1.256999 -1.340242 0.173312 5 6 0 -1.265416 1.372947 0.214631 6 6 0 -2.300672 0.788422 -0.687401 7 1 0 -2.216993 -1.115160 -1.741979 8 1 0 -3.307600 -1.093444 -0.306355 9 1 0 -2.159750 1.171156 -1.733447 10 1 0 -3.305612 1.164308 -0.344257 11 1 0 -1.107349 2.461476 0.136912 12 1 0 -1.095102 -2.424707 0.058848 13 6 0 -0.880108 0.697333 1.369076 14 1 0 -0.440204 1.241852 2.218074 15 6 0 -0.871441 -0.698830 1.347189 16 1 0 -0.420478 -1.265011 2.175859 17 1 0 0.032635 1.393342 -1.814022 18 1 0 0.049394 -1.301785 -1.838149 19 6 0 1.536065 1.178928 -0.153572 20 6 0 1.540176 -1.101502 -0.163824 21 8 0 1.996949 2.258138 0.182713 22 8 0 2.003706 -2.181812 0.165467 23 8 0 2.197126 0.037573 0.343485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409706 0.000000 3 C 3.107927 2.739499 0.000000 4 C 2.918147 2.159021 1.492224 0.000000 5 C 2.164494 2.912238 2.520598 2.713517 0.000000 6 C 2.722942 3.090630 1.522381 2.522161 1.492343 7 H 3.294353 2.756829 1.122065 2.154203 3.305223 8 H 4.200848 3.807357 1.126562 2.120366 3.244229 9 H 2.694709 3.233318 2.176976 3.279910 2.153035 10 H 3.791087 4.193527 2.170590 3.276807 2.125626 11 H 2.558902 3.661960 3.513698 3.804836 1.102688 12 H 3.666924 2.555547 2.213780 1.102441 3.804662 13 C 2.707054 3.039906 2.888122 2.392407 1.391999 14 H 3.377165 3.855881 3.983473 3.393437 2.170701 15 C 3.047427 2.694982 2.495836 1.392139 2.393776 16 H 3.859883 3.360438 3.475177 2.171548 3.393989 17 H 1.093206 2.234696 3.358881 3.617338 2.408482 18 H 2.235084 1.093291 2.685697 2.398774 3.618953 19 C 1.488081 2.330563 4.330396 3.775484 2.832227 20 C 2.330501 1.489584 3.905025 2.827516 3.759983 21 O 2.502713 3.539300 5.317830 4.851455 3.380475 22 O 3.539516 2.504632 4.631606 3.367566 4.829689 23 O 2.359544 2.360463 4.689765 3.722675 3.713357 6 7 8 9 10 6 C 0.000000 7 H 2.177788 0.000000 8 H 2.168068 1.803028 0.000000 9 H 1.122745 2.287048 2.912484 0.000000 10 H 1.126473 2.886987 2.258071 1.800804 0.000000 11 H 2.214187 4.189733 4.204170 2.504140 2.597408 12 H 3.512049 2.493297 2.607831 4.156444 4.234368 13 C 2.501080 3.840710 3.450603 3.389342 3.006101 14 H 3.479760 4.939079 4.477533 4.310030 3.844751 15 C 2.897271 3.395114 2.970656 3.827127 3.501065 16 H 3.993743 4.312699 3.811337 4.923683 4.536141 17 H 2.660738 3.370252 4.428807 2.205087 3.654662 18 H 3.349030 2.276091 3.695837 3.317637 4.423731 19 C 3.893330 4.676679 5.352392 4.019342 4.845452 20 C 4.312548 4.075179 4.849878 4.617158 5.352393 21 O 4.624578 5.730697 6.293690 4.704397 5.439790 22 O 5.298807 4.752936 5.442163 5.672974 6.296443 23 O 4.675114 5.016214 5.657163 4.957925 5.658855 11 12 13 14 15 11 H 0.000000 12 H 4.886822 0.000000 13 C 2.163808 3.392647 0.000000 14 H 2.502758 4.305207 1.100370 0.000000 15 C 3.392337 2.165294 1.396361 2.170404 0.000000 16 H 4.302999 2.506341 2.170934 2.507297 1.100284 17 H 2.499323 4.399651 3.383732 4.062551 3.897151 18 H 4.404662 2.483833 3.891881 4.812768 3.370144 19 C 2.952447 4.467029 2.896253 3.087766 3.402108 20 C 4.449117 2.957220 3.382805 3.884154 2.874231 21 O 3.111288 5.612946 3.481528 3.333954 4.281043 22 O 5.589240 3.110141 4.249063 4.680531 3.444151 23 O 4.103356 4.120996 3.310059 3.452518 3.311467 16 17 18 19 20 16 H 0.000000 17 H 4.815735 0.000000 18 H 4.041583 2.695287 0.000000 19 C 3.902198 2.250194 3.346928 0.000000 20 C 3.056963 3.349639 2.250757 2.280457 0.000000 21 O 4.714783 2.931443 4.533201 1.220736 3.408213 22 O 3.280072 4.537095 2.933984 3.408086 1.220804 23 O 3.450533 3.343347 3.341580 1.409524 1.409410 21 22 23 21 O 0.000000 22 O 4.439990 0.000000 23 O 2.235359 2.234899 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281828 -0.713211 -1.021340 2 6 0 -0.270742 0.696427 -1.029722 3 6 0 2.419191 0.737613 -0.512598 4 6 0 1.315009 1.353947 0.279643 5 6 0 1.292447 -1.359228 0.316329 6 6 0 2.392234 -0.784530 -0.512693 7 1 0 2.399688 1.121065 -1.566929 8 1 0 3.390633 1.086224 -0.061033 9 1 0 2.318264 -1.164533 -1.566582 10 1 0 3.367766 -1.171336 -0.103231 11 1 0 1.128692 -2.445947 0.226074 12 1 0 1.172475 2.440184 0.156557 13 6 0 0.837140 -0.680970 1.443415 14 1 0 0.335310 -1.221845 2.259769 15 6 0 0.844466 0.715231 1.423620 16 1 0 0.344508 1.285135 2.221038 17 1 0 0.134128 -1.363623 -1.795320 18 1 0 0.147018 1.331558 -1.815450 19 6 0 -1.475630 -1.135410 -0.239695 20 6 0 -1.455363 1.144948 -0.245910 21 8 0 -1.969340 -2.210123 0.062694 22 8 0 -1.928819 2.229672 0.053387 23 8 0 -2.156844 0.012228 0.213771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587975 0.8581093 0.6506581 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6379308296 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514394932603E-01 A.U. after 14 cycles Convg = 0.9284D-08 -V/T = 0.9989 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 -0.000578791 -0.001216608 -0.000176104 2 6 -0.000154180 0.000474528 -0.000189056 3 6 0.000673886 -0.000700504 0.000995436 4 6 -0.000736907 -0.000260476 -0.002036835 5 6 -0.000551375 0.000552422 -0.002267290 6 6 0.000855570 0.000769240 0.000869288 7 1 0.000213660 -0.000098061 0.000072239 8 1 0.000225007 -0.000217461 -0.000291013 9 1 -0.000130080 0.000196156 0.000187009 10 1 0.000520993 -0.000106297 0.000149010 11 1 -0.000458523 -0.000134562 -0.000062856 12 1 -0.000219992 0.000042089 0.000006651 13 6 -0.000107924 0.000471152 0.000835120 14 1 0.000132423 0.000162733 0.000202837 15 6 -0.000117580 -0.000119632 0.001053772 16 1 0.000109480 -0.000167889 0.000244806 17 1 0.000062116 0.000027970 0.000344393 18 1 -0.000240000 0.000115452 0.000276301 19 6 0.000795874 -0.000117147 0.000044089 20 6 0.000919083 0.000268859 -0.000474859 21 8 -0.000202861 -0.000349311 0.000079235 22 8 -0.000391490 0.000459763 -0.000084017 23 8 -0.000618390 -0.000052414 0.000221845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267290 RMS 0.000575700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001568449 RMS 0.000272824 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 17 20 26 27 28 32 33 35 36 37 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 --- -0.05759 0.00106 0.00348 0.00854 0.01064 Eigenvalues --- 0.01493 0.01677 0.01794 0.02374 0.02476 Eigenvalues --- 0.02676 0.02994 0.03317 0.03476 0.03671 Eigenvalues --- 0.04092 0.04201 0.04497 0.04946 0.05091 Eigenvalues --- 0.05336 0.06569 0.06995 0.07247 0.07437 Eigenvalues --- 0.07546 0.08445 0.08879 0.09576 0.10168 Eigenvalues --- 0.10607 0.12601 0.13366 0.14560 0.15566 Eigenvalues --- 0.15849 0.16144 0.19878 0.23063 0.25403 Eigenvalues --- 0.26293 0.29549 0.30668 0.31463 0.31515 Eigenvalues --- 0.31646 0.31676 0.31729 0.31785 0.32427 Eigenvalues --- 0.34279 0.34363 0.36320 0.36537 0.40731 Eigenvalues --- 0.44915 0.47711 0.49654 0.54410 0.62873 Eigenvalues --- 0.68513 0.92411 1.032181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D64 R19 1 0.56748 0.51175 -0.15213 0.14556 0.14320 D6 D39 D38 D78 R1 1 0.13622 0.13473 0.12786 -0.12741 -0.12313 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09182 -0.12313 -0.00024 -0.05759 2 R2 -0.42006 0.51175 0.00012 0.00106 3 R3 0.01578 -0.00835 -0.00047 0.00348 4 R4 0.01339 0.02021 -0.00002 0.00854 5 R5 -0.38469 0.56748 0.00015 0.01064 6 R6 0.01576 -0.01203 0.00005 0.01493 7 R7 0.01760 -0.00360 0.00003 0.01677 8 R8 0.02760 -0.00106 -0.00006 0.01794 9 R9 -0.00024 -0.00860 -0.00034 0.02374 10 R10 -0.00170 0.00014 0.00020 0.02476 11 R11 0.00805 -0.00518 -0.00004 0.02676 12 R12 0.00882 -0.00239 -0.00027 0.02994 13 R13 0.06726 -0.10948 0.00029 0.03317 14 R14 0.02433 -0.00180 -0.00016 0.03476 15 R15 0.00869 -0.00223 0.00040 0.03671 16 R16 0.05606 -0.09677 -0.00014 0.04092 17 R17 -0.00206 -0.00108 -0.00002 0.04201 18 R18 -0.00406 -0.00062 0.00003 0.04497 19 R19 0.05514 0.14320 -0.00009 0.04946 20 R20 -0.00380 0.00305 -0.00015 0.05091 21 R21 -0.03512 0.09375 -0.00021 0.05336 22 R22 -0.00375 0.00167 -0.00006 0.06569 23 R23 -0.00035 -0.00359 0.00010 0.06995 24 R24 -0.01115 -0.00852 0.00013 0.07247 25 R25 0.00603 -0.00087 0.00005 0.07437 26 R26 -0.01001 0.00867 0.00002 0.07546 27 A1 0.04434 -0.00688 -0.00019 0.08445 28 A2 -0.07478 0.03833 0.00017 0.08879 29 A3 -0.02065 0.02042 0.00009 0.09576 30 A4 0.07061 -0.06524 0.00018 0.10168 31 A5 0.06725 -0.05090 -0.00035 0.10607 32 A6 0.00541 0.00272 -0.00001 0.12601 33 A7 -0.01942 -0.02468 0.00005 0.13366 34 A8 -0.07615 0.04494 -0.00006 0.14560 35 A9 -0.01720 0.02123 -0.00011 0.15566 36 A10 0.10914 -0.06927 0.00008 0.15849 37 A11 0.08136 -0.06323 -0.00017 0.16144 38 A12 0.00710 0.01314 0.00023 0.19878 39 A13 -0.02470 0.02094 -0.00034 0.23063 40 A14 -0.02683 0.01626 -0.00071 0.25403 41 A15 0.00632 -0.02236 0.00032 0.26293 42 A16 0.00585 0.00717 -0.00037 0.29549 43 A17 -0.00330 -0.02303 0.00003 0.30668 44 A18 0.04779 -0.00173 -0.00008 0.31463 45 A19 0.06206 -0.06982 -0.00013 0.31515 46 A20 0.05257 -0.03248 -0.00018 0.31646 47 A21 0.06211 -0.03173 0.00009 0.31676 48 A22 -0.00643 0.00581 0.00000 0.31729 49 A23 -0.04208 0.02824 -0.00003 0.31785 50 A24 -0.02045 0.01796 0.00056 0.32427 51 A25 0.05475 -0.05733 -0.00033 0.34279 52 A26 0.06858 -0.04009 0.00010 0.34363 53 A27 0.05198 -0.03311 0.00140 0.36320 54 A28 -0.00707 0.00900 -0.00200 0.36537 55 A29 -0.04191 0.02683 0.00111 0.40731 56 A30 -0.01687 0.01308 -0.00084 0.44915 57 A31 -0.00387 0.01356 0.00043 0.47711 58 A32 -0.00172 0.00757 -0.00017 0.49654 59 A33 0.00257 -0.01624 0.00099 0.54410 60 A34 -0.00813 0.00965 0.00064 0.62873 61 A35 0.00340 -0.01376 0.00020 0.68513 62 A36 0.00884 -0.00256 -0.00022 0.92411 63 A37 0.02716 -0.04098 -0.00056 1.03218 64 A38 -0.00290 0.01004 0.000001000.00000 65 A39 -0.02252 0.01793 0.000001000.00000 66 A40 0.03260 -0.02822 0.000001000.00000 67 A41 -0.01062 0.01797 0.000001000.00000 68 A42 -0.00906 0.01139 0.000001000.00000 69 A43 0.02692 -0.03273 0.000001000.00000 70 A44 -0.01111 -0.00289 0.000001000.00000 71 A45 0.01591 -0.02149 0.000001000.00000 72 A46 -0.00476 0.02452 0.000001000.00000 73 A47 0.00177 0.00588 0.000001000.00000 74 A48 0.01161 -0.01620 0.000001000.00000 75 A49 -0.01345 0.01040 0.000001000.00000 76 A50 -0.04272 0.03744 0.000001000.00000 77 A51 0.01033 -0.00398 0.000001000.00000 78 D1 -0.00672 -0.01021 0.000001000.00000 79 D2 0.08565 -0.10049 0.000001000.00000 80 D3 -0.08320 0.06239 0.000001000.00000 81 D4 -0.10080 0.06362 0.000001000.00000 82 D5 -0.00843 -0.02665 0.000001000.00000 83 D6 -0.17729 0.13622 0.000001000.00000 84 D7 0.07868 -0.06185 0.000001000.00000 85 D8 0.17105 -0.15213 0.000001000.00000 86 D9 0.00219 0.01075 0.000001000.00000 87 D10 0.02281 -0.00411 0.000001000.00000 88 D11 0.00851 0.00420 0.000001000.00000 89 D12 -0.00138 0.00728 0.000001000.00000 90 D13 -0.02075 0.01066 0.000001000.00000 91 D14 -0.03505 0.01897 0.000001000.00000 92 D15 -0.04494 0.02205 0.000001000.00000 93 D16 0.00440 -0.00375 0.000001000.00000 94 D17 -0.00990 0.00456 0.000001000.00000 95 D18 -0.01978 0.00764 0.000001000.00000 96 D19 0.00564 0.02282 0.000001000.00000 97 D20 0.00221 0.00992 0.000001000.00000 98 D21 0.07450 0.00132 0.000001000.00000 99 D22 0.07107 -0.01158 0.000001000.00000 100 D23 0.20014 -0.10618 0.000001000.00000 101 D24 0.19671 -0.11908 0.000001000.00000 102 D25 0.00149 0.01743 0.000001000.00000 103 D26 0.01725 0.00307 0.000001000.00000 104 D27 0.02182 0.00727 0.000001000.00000 105 D28 0.04495 0.00167 0.000001000.00000 106 D29 0.06070 -0.01269 0.000001000.00000 107 D30 0.06527 -0.00848 0.000001000.00000 108 D31 0.01033 0.00660 0.000001000.00000 109 D32 0.02608 -0.00776 0.000001000.00000 110 D33 0.03065 -0.00355 0.000001000.00000 111 D34 -0.00052 -0.03490 0.000001000.00000 112 D35 -0.00602 -0.02802 0.000001000.00000 113 D36 -0.00658 0.01076 0.000001000.00000 114 D37 -0.01208 0.01763 0.000001000.00000 115 D38 -0.18624 0.12786 0.000001000.00000 116 D39 -0.19174 0.13473 0.000001000.00000 117 D40 0.02631 -0.04313 0.000001000.00000 118 D41 -0.06457 0.02916 0.000001000.00000 119 D42 0.12765 -0.11641 0.000001000.00000 120 D43 -0.00486 -0.00576 0.000001000.00000 121 D44 -0.09573 0.06653 0.000001000.00000 122 D45 0.09649 -0.07904 0.000001000.00000 123 D46 0.04135 -0.01178 0.000001000.00000 124 D47 -0.04952 0.06051 0.000001000.00000 125 D48 0.14270 -0.08505 0.000001000.00000 126 D49 0.00525 0.00230 0.000001000.00000 127 D50 -0.00949 0.03048 0.000001000.00000 128 D51 0.00165 0.02235 0.000001000.00000 129 D52 0.05406 -0.03991 0.000001000.00000 130 D53 0.03932 -0.01174 0.000001000.00000 131 D54 0.05046 -0.01987 0.000001000.00000 132 D55 -0.00490 -0.02859 0.000001000.00000 133 D56 -0.01964 -0.00041 0.000001000.00000 134 D57 -0.00850 -0.00854 0.000001000.00000 135 D58 0.03289 -0.03277 0.000001000.00000 136 D59 0.06099 -0.03065 0.000001000.00000 137 D60 0.02935 -0.02601 0.000001000.00000 138 D61 -0.03928 0.02498 0.000001000.00000 139 D62 -0.09043 0.05070 0.000001000.00000 140 D63 -0.14034 0.11984 0.000001000.00000 141 D64 -0.19149 0.14556 0.000001000.00000 142 D65 0.05615 -0.02855 0.000001000.00000 143 D66 0.00500 -0.00283 0.000001000.00000 144 D67 -0.05226 0.04705 0.000001000.00000 145 D68 -0.04101 0.01996 0.000001000.00000 146 D69 -0.04910 0.02557 0.000001000.00000 147 D70 0.05238 -0.02641 0.000001000.00000 148 D71 0.06363 -0.05350 0.000001000.00000 149 D72 0.05554 -0.04789 0.000001000.00000 150 D73 -0.13858 0.11563 0.000001000.00000 151 D74 -0.12732 0.08853 0.000001000.00000 152 D75 -0.13542 0.09415 0.000001000.00000 153 D76 0.10195 -0.04551 0.000001000.00000 154 D77 0.05106 -0.04109 0.000001000.00000 155 D78 0.18908 -0.12741 0.000001000.00000 156 D79 0.13820 -0.12299 0.000001000.00000 157 D80 -0.00679 0.01891 0.000001000.00000 158 D81 -0.05767 0.02333 0.000001000.00000 159 D82 0.07958 -0.04707 0.000001000.00000 160 D83 0.00203 0.00298 0.000001000.00000 161 D84 0.04937 -0.01823 0.000001000.00000 162 D85 -0.04509 0.00355 0.000001000.00000 163 D86 0.00225 -0.01767 0.000001000.00000 164 D87 -0.00592 -0.02762 0.000001000.00000 165 D88 -0.00852 -0.03764 0.000001000.00000 166 D89 0.05039 -0.05270 0.000001000.00000 167 D90 0.05601 -0.05976 0.000001000.00000 168 D91 0.00744 0.03414 0.000001000.00000 169 D92 0.00320 0.03958 0.000001000.00000 RFO step: Lambda0=9.794342703D-07 Lambda=-1.27744691D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01186704 RMS(Int)= 0.00010709 Iteration 2 RMS(Cart)= 0.00011311 RMS(Int)= 0.00004482 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66396 -0.00068 0.00000 -0.00245 -0.00245 2.66150 R2 4.09030 -0.00006 0.00000 -0.00250 -0.00250 4.08780 R3 2.06586 -0.00026 0.00000 -0.00065 -0.00065 2.06521 R4 2.81207 0.00033 0.00000 0.00209 0.00209 2.81416 R5 4.07996 0.00010 0.00000 0.00600 0.00606 4.08601 R6 2.06602 -0.00019 0.00000 -0.00078 -0.00078 2.06524 R7 2.81491 0.00018 0.00000 -0.00055 -0.00048 2.81443 R8 2.81989 -0.00118 0.00000 -0.00386 -0.00378 2.81611 R9 2.87688 0.00066 0.00000 0.00112 0.00114 2.87802 R10 2.12040 -0.00002 0.00000 0.00058 0.00058 2.12098 R11 2.12889 0.00002 0.00000 -0.00098 -0.00089 2.12800 R12 2.08331 -0.00007 0.00000 -0.00023 -0.00023 2.08308 R13 2.63076 0.00132 0.00000 0.00207 0.00209 2.63285 R14 2.82012 -0.00157 0.00000 -0.00377 -0.00376 2.81636 R15 2.08378 -0.00019 0.00000 -0.00065 -0.00065 2.08313 R16 2.63050 0.00089 0.00000 0.00217 0.00214 2.63264 R17 2.12168 -0.00012 0.00000 -0.00056 -0.00056 2.12112 R18 2.12872 -0.00045 0.00000 -0.00081 -0.00081 2.12792 R19 10.28420 -0.00034 0.00000 -0.00772 -0.00781 10.27639 R20 2.07940 0.00029 0.00000 0.00059 0.00059 2.07999 R21 2.63874 0.00073 0.00000 0.00194 0.00192 2.64066 R22 2.07923 0.00032 0.00000 0.00076 0.00076 2.08000 R23 2.30686 -0.00036 0.00000 -0.00032 -0.00032 2.30653 R24 2.66361 -0.00048 0.00000 -0.00122 -0.00122 2.66240 R25 2.30699 -0.00040 0.00000 -0.00050 -0.00049 2.30650 R26 2.66340 -0.00049 0.00000 -0.00094 -0.00093 2.66247 A1 1.87172 0.00035 0.00000 0.00548 0.00548 1.87720 A2 2.19904 0.00000 0.00000 0.00281 0.00280 2.20184 A3 1.86830 -0.00005 0.00000 -0.00068 -0.00067 1.86764 A4 1.55403 -0.00031 0.00000 -0.00751 -0.00752 1.54651 A5 1.74588 -0.00001 0.00000 -0.00015 -0.00013 1.74575 A6 2.10404 0.00005 0.00000 -0.00076 -0.00078 2.10327 A7 1.88252 0.00000 0.00000 -0.00451 -0.00455 1.87797 A8 2.19961 -0.00004 0.00000 0.00211 0.00208 2.20169 A9 1.86681 -0.00010 0.00000 0.00048 0.00046 1.86726 A10 1.54907 -0.00014 0.00000 -0.00232 -0.00231 1.54676 A11 1.74497 0.00026 0.00000 0.00104 0.00111 1.74608 A12 2.10264 0.00010 0.00000 0.00046 0.00048 2.10312 A13 1.98220 0.00003 0.00000 0.00010 -0.00009 1.98211 A14 1.92288 -0.00009 0.00000 -0.00153 -0.00145 1.92143 A15 1.87282 -0.00003 0.00000 0.00220 0.00232 1.87514 A16 1.91912 0.00000 0.00000 -0.00019 -0.00015 1.91897 A17 1.90148 0.00007 0.00000 0.00210 0.00206 1.90354 A18 1.86072 0.00002 0.00000 -0.00277 -0.00278 1.85794 A19 1.66666 -0.00028 0.00000 -0.01075 -0.01077 1.65589 A20 1.70863 0.00012 0.00000 0.00219 0.00221 1.71084 A21 1.68140 0.00025 0.00000 0.00668 0.00668 1.68808 A22 2.03013 0.00005 0.00000 -0.00123 -0.00117 2.02896 A23 2.09079 -0.00010 0.00000 0.00219 0.00215 2.09295 A24 2.09452 0.00001 0.00000 -0.00034 -0.00037 2.09415 A25 1.64862 -0.00037 0.00000 0.00586 0.00583 1.65446 A26 1.70676 0.00028 0.00000 0.00380 0.00380 1.71056 A27 1.68813 0.00024 0.00000 0.00048 0.00051 1.68865 A28 2.03029 -0.00001 0.00000 -0.00107 -0.00106 2.02923 A29 2.09810 -0.00002 0.00000 -0.00481 -0.00486 2.09324 A30 2.09197 -0.00002 0.00000 0.00207 0.00205 2.09402 A31 1.98019 0.00042 0.00000 0.00206 0.00193 1.98212 A32 1.91732 -0.00006 0.00000 0.00151 0.00156 1.91888 A33 1.90495 0.00004 0.00000 -0.00127 -0.00124 1.90370 A34 1.92043 -0.00020 0.00000 0.00091 0.00093 1.92136 A35 1.87973 -0.00029 0.00000 -0.00426 -0.00421 1.87553 A36 1.85671 0.00007 0.00000 0.00083 0.00081 1.85752 A37 0.69287 -0.00031 0.00000 -0.00368 -0.00345 0.68941 A38 2.10641 0.00009 0.00000 0.00079 0.00081 2.10722 A39 2.06463 -0.00023 0.00000 -0.00135 -0.00140 2.06323 A40 2.09948 0.00013 0.00000 0.00061 0.00064 2.10011 A41 2.06255 -0.00022 0.00000 0.00067 0.00067 2.06322 A42 2.10771 0.00010 0.00000 -0.00054 -0.00053 2.10718 A43 2.10046 0.00010 0.00000 -0.00035 -0.00034 2.10012 A44 2.35231 0.00004 0.00000 -0.00028 -0.00028 2.35203 A45 1.90255 0.00007 0.00000 0.00017 0.00016 1.90271 A46 2.02824 -0.00011 0.00000 0.00017 0.00017 2.02841 A47 2.35318 0.00001 0.00000 -0.00108 -0.00103 2.35214 A48 1.90228 0.00017 0.00000 0.00056 0.00053 1.90281 A49 2.02764 -0.00018 0.00000 0.00060 0.00057 2.02820 A50 0.96317 -0.00013 0.00000 0.00021 0.00013 0.96330 A51 1.88482 -0.00009 0.00000 -0.00053 -0.00053 1.88430 D1 0.00803 0.00002 0.00000 -0.00637 -0.00635 0.00167 D2 1.78645 -0.00018 0.00000 -0.01209 -0.01212 1.77433 D3 -1.85555 -0.00023 0.00000 -0.00587 -0.00592 -1.86147 D4 -1.76795 0.00015 0.00000 -0.00218 -0.00214 -1.77010 D5 0.01047 -0.00006 0.00000 -0.00790 -0.00791 0.00256 D6 2.65166 -0.00010 0.00000 -0.00169 -0.00171 2.64995 D7 1.86879 0.00014 0.00000 -0.00456 -0.00451 1.86427 D8 -2.63598 -0.00007 0.00000 -0.01027 -0.01028 -2.64625 D9 0.00521 -0.00011 0.00000 -0.00406 -0.00408 0.00113 D10 -1.11722 0.00018 0.00000 0.00902 0.00908 -1.10814 D11 3.11756 0.00022 0.00000 0.00837 0.00839 3.12595 D12 0.99741 0.00013 0.00000 0.00527 0.00530 1.00270 D13 1.10996 0.00014 0.00000 0.01037 0.01040 1.12037 D14 -0.93844 0.00018 0.00000 0.00972 0.00971 -0.92873 D15 -3.05859 0.00009 0.00000 0.00662 0.00662 -3.05198 D16 -3.06337 0.00012 0.00000 0.00811 0.00814 -3.05522 D17 1.17142 0.00016 0.00000 0.00746 0.00745 1.17887 D18 -0.94874 0.00007 0.00000 0.00436 0.00436 -0.94438 D19 3.12075 0.00001 0.00000 0.00368 0.00368 3.12443 D20 -0.00537 -0.00006 0.00000 -0.00147 -0.00146 -0.00683 D21 -1.21363 0.00038 0.00000 0.00940 0.00940 -1.20423 D22 1.94344 0.00031 0.00000 0.00425 0.00427 1.94770 D23 0.44191 0.00002 0.00000 0.00025 0.00025 0.44216 D24 -2.68421 -0.00005 0.00000 -0.00490 -0.00488 -2.68909 D25 1.09569 -0.00013 0.00000 0.00949 0.00939 1.10508 D26 -3.13532 -0.00012 0.00000 0.00640 0.00637 -3.12895 D27 -1.01369 -0.00003 0.00000 0.00806 0.00805 -1.00564 D28 -1.13258 -0.00004 0.00000 0.00912 0.00905 -1.12353 D29 0.91960 -0.00002 0.00000 0.00603 0.00603 0.92563 D30 3.04123 0.00007 0.00000 0.00770 0.00770 3.04894 D31 3.04321 -0.00014 0.00000 0.00902 0.00891 3.05213 D32 -1.18780 -0.00012 0.00000 0.00593 0.00590 -1.18190 D33 0.93384 -0.00003 0.00000 0.00760 0.00757 0.94141 D34 -3.12879 0.00005 0.00000 0.00128 0.00131 -3.12748 D35 -0.00344 0.00024 0.00000 0.00833 0.00834 0.00491 D36 1.19464 -0.00003 0.00000 0.00563 0.00568 1.20032 D37 -1.96320 0.00016 0.00000 0.01268 0.01272 -1.95048 D38 -0.45418 -0.00004 0.00000 0.00765 0.00764 -0.44654 D39 2.67117 0.00015 0.00000 0.01469 0.01467 2.68584 D40 -1.17016 0.00003 0.00000 -0.02350 -0.02344 -1.19360 D41 -2.94391 0.00003 0.00000 -0.02009 -0.02008 -2.96399 D42 0.58450 0.00014 0.00000 -0.02168 -0.02166 0.56284 D43 0.99143 -0.00002 0.00000 -0.02484 -0.02482 0.96661 D44 -0.78232 -0.00002 0.00000 -0.02143 -0.02146 -0.80378 D45 2.74609 0.00009 0.00000 -0.02303 -0.02304 2.72305 D46 3.01055 -0.00006 0.00000 -0.02771 -0.02758 2.98297 D47 1.23681 -0.00006 0.00000 -0.02430 -0.02422 1.21259 D48 -1.51797 0.00005 0.00000 -0.02589 -0.02580 -1.54377 D49 -0.03273 0.00000 0.00000 0.03159 0.03161 -0.00113 D50 2.12486 -0.00001 0.00000 0.03543 0.03542 2.16028 D51 -2.12884 0.00006 0.00000 0.03655 0.03656 -2.09228 D52 -2.19637 0.00009 0.00000 0.03367 0.03369 -2.16268 D53 -0.03878 0.00008 0.00000 0.03750 0.03750 -0.00128 D54 1.99071 0.00015 0.00000 0.03863 0.03864 2.02936 D55 2.05348 0.00003 0.00000 0.03590 0.03593 2.08941 D56 -2.07211 0.00002 0.00000 0.03973 0.03974 -2.03237 D57 -0.04262 0.00009 0.00000 0.04086 0.04089 -0.00174 D58 -0.24001 -0.00005 0.00000 -0.02575 -0.02592 -0.26593 D59 -2.39294 -0.00011 0.00000 -0.02848 -0.02849 -2.42143 D60 1.81994 -0.00016 0.00000 -0.02783 -0.02786 1.79208 D61 1.15749 -0.00026 0.00000 -0.00716 -0.00716 1.15033 D62 -1.81570 -0.00019 0.00000 -0.00572 -0.00574 -1.82144 D63 -0.58876 -0.00007 0.00000 0.00095 0.00098 -0.58778 D64 2.72123 0.00001 0.00000 0.00239 0.00241 2.72363 D65 2.95397 0.00004 0.00000 -0.00053 -0.00051 2.95347 D66 -0.01922 0.00012 0.00000 0.00091 0.00092 -0.01830 D67 1.21749 -0.00016 0.00000 -0.02226 -0.02225 1.19524 D68 -0.93840 -0.00022 0.00000 -0.02643 -0.02642 -0.96481 D69 -2.95533 -0.00004 0.00000 -0.02553 -0.02553 -2.98086 D70 2.97974 -0.00003 0.00000 -0.01511 -0.01512 2.96461 D71 0.82385 -0.00010 0.00000 -0.01928 -0.01928 0.80456 D72 -1.19309 0.00008 0.00000 -0.01838 -0.01840 -1.21149 D73 -0.53560 -0.00021 0.00000 -0.02548 -0.02546 -0.56106 D74 -2.69149 -0.00027 0.00000 -0.02965 -0.02962 -2.72111 D75 1.57476 -0.00010 0.00000 -0.02875 -0.02873 1.54603 D76 1.82377 0.00027 0.00000 -0.00143 -0.00142 1.82235 D77 -1.14793 0.00031 0.00000 -0.00179 -0.00178 -1.14971 D78 -2.72870 -0.00003 0.00000 0.00473 0.00471 -2.72400 D79 0.58278 0.00001 0.00000 0.00438 0.00434 0.58713 D80 0.02598 -0.00021 0.00000 -0.00674 -0.00675 0.01923 D81 -2.94572 -0.00016 0.00000 -0.00709 -0.00711 -2.95283 D82 0.42352 -0.00017 0.00000 -0.02751 -0.02760 0.39592 D83 -0.00683 0.00004 0.00000 0.00688 0.00687 0.00003 D84 2.96709 -0.00004 0.00000 0.00543 0.00543 2.97252 D85 -2.97923 0.00008 0.00000 0.00651 0.00649 -2.97274 D86 -0.00531 0.00001 0.00000 0.00505 0.00505 -0.00026 D87 0.00320 0.00020 0.00000 0.00670 0.00670 0.00989 D88 -3.12615 0.00015 0.00000 0.00263 0.00264 -3.12351 D89 -0.68974 0.00016 0.00000 0.00919 0.00918 -0.68055 D90 2.46897 -0.00004 0.00000 0.00177 0.00177 2.47074 D91 0.00006 -0.00027 0.00000 -0.00924 -0.00925 -0.00918 D92 3.12882 -0.00012 0.00000 -0.00369 -0.00370 3.12512 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.065203 0.001800 NO RMS Displacement 0.011869 0.001200 NO Predicted change in Energy=-6.537640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402346 0.741390 -1.015076 2 6 0 0.406327 -0.666945 -1.028720 3 6 0 -2.300897 -0.734330 -0.696911 4 6 0 -1.257034 -1.337177 0.179269 5 6 0 -1.263812 1.377333 0.209182 6 6 0 -2.304189 0.788567 -0.680830 7 1 0 -2.182489 -1.105911 -1.749351 8 1 0 -3.300397 -1.108135 -0.337268 9 1 0 -2.186087 1.182733 -1.725138 10 1 0 -3.305816 1.150545 -0.315189 11 1 0 -1.109280 2.465585 0.125534 12 1 0 -1.097690 -2.422618 0.071858 13 6 0 -0.880431 0.706885 1.368636 14 1 0 -0.438875 1.254510 2.215181 15 6 0 -0.876946 -0.690405 1.353298 16 1 0 -0.432399 -1.254277 2.187526 17 1 0 0.032030 1.392859 -1.810564 18 1 0 0.041667 -1.304823 -1.837745 19 6 0 1.537183 1.171852 -0.152217 20 6 0 1.542891 -1.107147 -0.172827 21 8 0 1.996562 2.249929 0.189104 22 8 0 2.006808 -2.188796 0.150513 23 8 0 2.195965 0.029441 0.343611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408407 0.000000 3 C 3.096207 2.728314 0.000000 4 C 2.915552 2.162226 1.490223 0.000000 5 C 2.163172 2.915620 2.521046 2.714683 0.000000 6 C 2.727503 3.096198 1.522985 2.520930 1.490353 7 H 3.260836 2.722860 1.122373 2.151633 3.293376 8 H 4.194100 3.796388 1.126088 2.120048 3.259424 9 H 2.720102 3.259896 2.178431 3.292393 2.151756 10 H 3.795749 4.194330 2.169868 3.260484 2.120420 11 H 2.561025 3.666349 3.512238 3.806010 1.102346 12 H 3.666399 2.560415 2.211115 1.102320 3.806059 13 C 2.707174 3.048028 2.891593 2.394705 1.393131 14 H 3.377203 3.863839 3.987842 3.395756 2.172472 15 C 3.048905 2.705800 2.496583 1.393243 2.394621 16 H 3.864731 3.375302 3.475861 2.172555 3.395654 17 H 1.092862 2.234765 3.347791 3.615829 2.399754 18 H 2.234696 1.092880 2.667315 2.399170 3.617755 19 C 1.489187 2.329865 4.319847 3.769981 2.831679 20 C 2.329660 1.489332 3.897225 2.831337 3.767778 21 O 2.503450 3.538375 5.306503 4.842862 3.375183 22 O 3.538204 2.503629 4.624923 3.373240 4.839181 23 O 2.360078 2.360307 4.678439 3.717237 3.715500 6 7 8 9 10 6 C 0.000000 7 H 2.178439 0.000000 8 H 2.169780 1.801028 0.000000 9 H 1.122450 2.288775 2.901025 0.000000 10 H 1.126045 2.900048 2.258794 1.800773 0.000000 11 H 2.211428 4.174033 4.217422 2.496038 2.597756 12 H 3.511963 2.495457 2.597531 4.172812 4.218189 13 C 2.496812 3.834505 3.472844 3.391549 2.985732 14 H 3.476114 4.932473 4.503931 4.310917 3.825301 15 C 2.891722 3.391684 2.984230 3.833962 3.474530 16 H 3.988016 4.310897 3.823789 4.931874 4.505916 17 H 2.664467 3.339415 4.419349 2.229685 3.665525 18 H 3.350190 2.234782 3.668720 3.341184 4.421838 19 C 3.896470 4.644890 5.351147 4.041898 4.845787 20 C 4.318775 4.045230 4.846079 4.643113 5.350458 21 O 4.624805 5.699451 6.293762 4.722053 5.438581 22 O 5.304763 4.725709 5.438031 5.697863 6.292221 23 O 4.677299 4.984011 5.653996 4.981183 5.653360 11 12 13 14 15 11 H 0.000000 12 H 4.888511 0.000000 13 C 2.165802 3.394499 0.000000 14 H 2.506545 4.306871 1.100682 0.000000 15 C 3.394356 2.165959 1.397379 2.171967 0.000000 16 H 4.306664 2.506728 2.171974 2.508948 1.100686 17 H 2.490342 4.402004 3.377937 4.055553 3.895671 18 H 4.403989 2.488811 3.895910 4.817397 3.376998 19 C 2.958827 4.462396 2.893795 3.084836 3.400382 20 C 4.459534 2.960237 3.396956 3.899667 2.891080 21 O 3.113969 5.605429 3.471220 3.320723 4.272933 22 O 5.601240 3.114284 4.266725 4.701125 3.465242 23 O 4.111812 4.115167 3.312676 3.456291 3.313672 16 17 18 19 20 16 H 0.000000 17 H 4.817442 0.000000 18 H 4.053406 2.697837 0.000000 19 C 3.903813 2.250432 3.348357 0.000000 20 C 3.081344 3.348868 2.250489 2.279100 0.000000 21 O 4.708822 2.931318 4.534975 1.220565 3.406871 22 O 3.312473 4.535838 2.931954 3.406780 1.220546 23 O 3.457781 3.343949 3.343587 1.408880 1.408916 21 22 23 21 O 0.000000 22 O 4.438905 0.000000 23 O 2.234771 2.234646 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277997 -0.705146 -1.025481 2 6 0 -0.276765 0.703260 -1.026870 3 6 0 2.402960 0.757932 -0.517180 4 6 0 1.305568 1.356971 0.293775 5 6 0 1.302061 -1.357703 0.299999 6 6 0 2.400530 -0.765048 -0.514421 7 1 0 2.355180 1.139028 -1.571792 8 1 0 3.377775 1.124978 -0.089293 9 1 0 2.350178 -1.149738 -1.567689 10 1 0 3.374822 -1.133813 -0.086934 11 1 0 1.150040 -2.444622 0.196723 12 1 0 1.156955 2.443872 0.185748 13 6 0 0.845290 -0.695917 1.437633 14 1 0 0.347328 -1.249232 2.248422 15 6 0 0.847094 0.701457 1.434490 16 1 0 0.350357 1.259707 2.242648 17 1 0 0.141854 -1.351054 -1.800643 18 1 0 0.142276 1.346780 -1.804477 19 6 0 -1.468450 -1.138925 -0.242963 20 6 0 -1.465820 1.140173 -0.243694 21 8 0 -1.952582 -2.218236 0.057840 22 8 0 -1.946692 2.220665 0.058020 23 8 0 -2.154925 0.001543 0.218584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578456 0.8580075 0.6509136 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6179588696 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515042066814E-01 A.U. after 14 cycles Convg = 0.5353D-08 -V/T = 0.9989 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 0.000038961 -0.000006939 -0.000022765 2 6 0.000127326 0.000022262 -0.000019084 3 6 -0.000114371 0.000105472 -0.000072325 4 6 0.000206670 0.000072977 0.000347573 5 6 0.000152099 -0.000064142 0.000201085 6 6 -0.000061660 -0.000024396 -0.000080168 7 1 0.000006069 -0.000003633 -0.000033182 8 1 -0.000049753 -0.000020858 -0.000022718 9 1 -0.000001102 -0.000001450 -0.000001869 10 1 -0.000049154 0.000014753 0.000023823 11 1 -0.000018628 0.000009255 0.000018966 12 1 0.000017331 -0.000032798 0.000037561 13 6 -0.000056072 -0.000013522 -0.000137406 14 1 -0.000017635 -0.000024260 -0.000038806 15 6 -0.000029050 -0.000013352 -0.000164232 16 1 -0.000025341 0.000022347 -0.000037802 17 1 -0.000005844 0.000022992 -0.000028817 18 1 -0.000061273 -0.000027669 -0.000006593 19 6 -0.000067324 0.000047772 0.000013576 20 6 -0.000062301 -0.000028246 0.000046222 21 8 -0.000004666 0.000024505 0.000012310 22 8 0.000025012 -0.000065431 -0.000034330 23 8 0.000050705 -0.000015638 -0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347573 RMS 0.000075367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227860 RMS 0.000034441 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 17 19 20 26 27 28 31 32 33 35 36 37 38 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 --- -0.05661 0.00117 0.00365 0.00812 0.00906 Eigenvalues --- 0.01420 0.01609 0.01761 0.02317 0.02412 Eigenvalues --- 0.02697 0.02982 0.03317 0.03446 0.03623 Eigenvalues --- 0.04096 0.04171 0.04490 0.04924 0.05074 Eigenvalues --- 0.05301 0.06558 0.07009 0.07240 0.07421 Eigenvalues --- 0.07536 0.08406 0.08877 0.09415 0.10176 Eigenvalues --- 0.10596 0.12521 0.13331 0.14558 0.15575 Eigenvalues --- 0.15846 0.16174 0.19905 0.23050 0.25426 Eigenvalues --- 0.26318 0.29572 0.30703 0.31463 0.31515 Eigenvalues --- 0.31646 0.31677 0.31730 0.31784 0.32544 Eigenvalues --- 0.34288 0.34364 0.36387 0.36951 0.40772 Eigenvalues --- 0.44930 0.47652 0.49825 0.54480 0.63076 Eigenvalues --- 0.68485 0.92481 1.033531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D64 D6 1 0.56597 0.51346 -0.14965 0.14878 0.13913 R19 D39 D78 D79 R1 1 0.13240 0.13060 -0.12807 -0.12648 -0.12441 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09242 -0.12441 0.00006 -0.05661 2 R2 -0.41893 0.51346 0.00001 0.00117 3 R3 0.01594 -0.00906 -0.00004 0.00365 4 R4 0.01283 0.01976 0.00003 0.00812 5 R5 -0.38548 0.56597 0.00001 0.00906 6 R6 0.01596 -0.01278 0.00002 0.01420 7 R7 0.01728 -0.00170 0.00000 0.01609 8 R8 0.02807 -0.00519 0.00000 0.01761 9 R9 -0.00069 -0.00822 0.00003 0.02317 10 R10 -0.00186 0.00027 -0.00001 0.02412 11 R11 0.00803 -0.00594 -0.00001 0.02697 12 R12 0.00887 -0.00228 -0.00003 0.02982 13 R13 0.06665 -0.10575 -0.00001 0.03317 14 R14 0.02519 -0.00833 0.00000 0.03446 15 R15 0.00886 -0.00334 -0.00001 0.03623 16 R16 0.05523 -0.09476 0.00000 0.04096 17 R17 -0.00190 -0.00191 0.00003 0.04171 18 R18 -0.00382 -0.00217 -0.00001 0.04490 19 R19 0.05773 0.13240 -0.00002 0.04924 20 R20 -0.00396 0.00363 0.00000 0.05074 21 R21 -0.03570 0.09566 0.00000 0.05301 22 R22 -0.00396 0.00305 0.00002 0.06558 23 R23 -0.00025 -0.00303 0.00001 0.07009 24 R24 -0.01061 -0.00749 0.00001 0.07240 25 R25 0.00629 -0.00087 -0.00001 0.07421 26 R26 -0.00973 0.00825 0.00002 0.07536 27 A1 0.04272 -0.00651 0.00001 0.08406 28 A2 -0.07528 0.03582 -0.00002 0.08877 29 A3 -0.02077 0.02151 0.00000 0.09415 30 A4 0.07241 -0.06429 0.00001 0.10176 31 A5 0.06730 -0.05294 -0.00001 0.10596 32 A6 0.00641 0.00403 0.00002 0.12521 33 A7 -0.01822 -0.02398 -0.00001 0.13331 34 A8 -0.07622 0.04300 0.00002 0.14558 35 A9 -0.01682 0.01966 0.00000 0.15575 36 A10 0.10958 -0.06692 0.00000 0.15846 37 A11 0.08062 -0.06423 0.00000 0.16174 38 A12 0.00730 0.01466 -0.00001 0.19905 39 A13 -0.02420 0.02062 0.00009 0.23050 40 A14 -0.02705 0.01571 -0.00018 0.25426 41 A15 0.00568 -0.02427 -0.00009 0.26318 42 A16 0.00602 0.00824 0.00001 0.29572 43 A17 -0.00358 -0.02222 0.00001 0.30703 44 A18 0.04827 -0.00070 0.00001 0.31463 45 A19 0.06451 -0.06743 0.00004 0.31515 46 A20 0.05184 -0.03064 0.00005 0.31646 47 A21 0.06046 -0.03643 0.00001 0.31677 48 A22 -0.00578 0.00611 0.00003 0.31730 49 A23 -0.04208 0.02830 -0.00003 0.31784 50 A24 -0.02078 0.01760 -0.00007 0.32544 51 A25 0.05293 -0.05582 0.00001 0.34288 52 A26 0.06754 -0.04146 -0.00002 0.34364 53 A27 0.05213 -0.03806 -0.00009 0.36387 54 A28 -0.00759 0.00978 0.00022 0.36951 55 A29 -0.04104 0.02774 -0.00015 0.40772 56 A30 -0.01813 0.01473 0.00006 0.44930 57 A31 -0.00510 0.01672 0.00000 0.47652 58 A32 -0.00210 0.00798 0.00000 0.49825 59 A33 0.00331 -0.01650 0.00014 0.54480 60 A34 -0.00817 0.00836 -0.00015 0.63076 61 A35 0.00482 -0.01714 -0.00001 0.68485 62 A36 0.00847 -0.00150 0.00003 0.92481 63 A37 0.02680 -0.03719 0.00004 1.03353 64 A38 -0.00307 0.00967 0.000001000.00000 65 A39 -0.02237 0.01793 0.000001000.00000 66 A40 0.03257 -0.02744 0.000001000.00000 67 A41 -0.01079 0.01736 0.000001000.00000 68 A42 -0.00880 0.01072 0.000001000.00000 69 A43 0.02695 -0.03162 0.000001000.00000 70 A44 -0.01105 -0.00082 0.000001000.00000 71 A45 0.01590 -0.02077 0.000001000.00000 72 A46 -0.00484 0.02168 0.000001000.00000 73 A47 0.00216 0.00563 0.000001000.00000 74 A48 0.01126 -0.01437 0.000001000.00000 75 A49 -0.01347 0.00880 0.000001000.00000 76 A50 -0.04220 0.03869 0.000001000.00000 77 A51 0.01054 -0.00570 0.000001000.00000 78 D1 -0.00538 -0.00852 0.000001000.00000 79 D2 0.08906 -0.09633 0.000001000.00000 80 D3 -0.08165 0.06555 0.000001000.00000 81 D4 -0.10045 0.06505 0.000001000.00000 82 D5 -0.00601 -0.02275 0.000001000.00000 83 D6 -0.17672 0.13913 0.000001000.00000 84 D7 0.07946 -0.06185 0.000001000.00000 85 D8 0.17390 -0.14965 0.000001000.00000 86 D9 0.00319 0.01223 0.000001000.00000 87 D10 0.02029 -0.00231 0.000001000.00000 88 D11 0.00606 0.00589 0.000001000.00000 89 D12 -0.00285 0.00907 0.000001000.00000 90 D13 -0.02357 0.01015 0.000001000.00000 91 D14 -0.03780 0.01835 0.000001000.00000 92 D15 -0.04671 0.02153 0.000001000.00000 93 D16 0.00198 -0.00211 0.000001000.00000 94 D17 -0.01225 0.00609 0.000001000.00000 95 D18 -0.02116 0.00927 0.000001000.00000 96 D19 0.00476 0.02191 0.000001000.00000 97 D20 0.00282 0.00911 0.000001000.00000 98 D21 0.07188 0.00032 0.000001000.00000 99 D22 0.06995 -0.01248 0.000001000.00000 100 D23 0.19955 -0.10676 0.000001000.00000 101 D24 0.19761 -0.11956 0.000001000.00000 102 D25 -0.00082 0.01403 0.000001000.00000 103 D26 0.01513 0.00141 0.000001000.00000 104 D27 0.01971 0.00404 0.000001000.00000 105 D28 0.04282 -0.00128 0.000001000.00000 106 D29 0.05877 -0.01390 0.000001000.00000 107 D30 0.06336 -0.01127 0.000001000.00000 108 D31 0.00814 0.00159 0.000001000.00000 109 D32 0.02408 -0.01103 0.000001000.00000 110 D33 0.02867 -0.00840 0.000001000.00000 111 D34 -0.00100 -0.03835 0.000001000.00000 112 D35 -0.00824 -0.02980 0.000001000.00000 113 D36 -0.00816 0.00742 0.000001000.00000 114 D37 -0.01540 0.01597 0.000001000.00000 115 D38 -0.18799 0.12205 0.000001000.00000 116 D39 -0.19524 0.13060 0.000001000.00000 117 D40 0.03232 -0.04201 0.000001000.00000 118 D41 -0.05878 0.02659 0.000001000.00000 119 D42 0.13367 -0.11968 0.000001000.00000 120 D43 0.00172 -0.00402 0.000001000.00000 121 D44 -0.08938 0.06458 0.000001000.00000 122 D45 0.10306 -0.08169 0.000001000.00000 123 D46 0.04799 -0.01011 0.000001000.00000 124 D47 -0.04311 0.05848 0.000001000.00000 125 D48 0.14933 -0.08778 0.000001000.00000 126 D49 -0.00372 0.00400 0.000001000.00000 127 D50 -0.01978 0.03329 0.000001000.00000 128 D51 -0.00885 0.02648 0.000001000.00000 129 D52 0.04480 -0.03800 0.000001000.00000 130 D53 0.02875 -0.00870 0.000001000.00000 131 D54 0.03968 -0.01551 0.000001000.00000 132 D55 -0.01470 -0.02900 0.000001000.00000 133 D56 -0.03076 0.00029 0.000001000.00000 134 D57 -0.01983 -0.00652 0.000001000.00000 135 D58 0.04186 -0.03046 0.000001000.00000 136 D59 0.06999 -0.02704 0.000001000.00000 137 D60 0.03799 -0.02472 0.000001000.00000 138 D61 -0.03743 0.02711 0.000001000.00000 139 D62 -0.08897 0.05377 0.000001000.00000 140 D63 -0.14052 0.12213 0.000001000.00000 141 D64 -0.19207 0.14878 0.000001000.00000 142 D65 0.05608 -0.02722 0.000001000.00000 143 D66 0.00453 -0.00057 0.000001000.00000 144 D67 -0.04644 0.04433 0.000001000.00000 145 D68 -0.03367 0.01519 0.000001000.00000 146 D69 -0.04213 0.02212 0.000001000.00000 147 D70 0.05604 -0.02976 0.000001000.00000 148 D71 0.06881 -0.05890 0.000001000.00000 149 D72 0.06036 -0.05197 0.000001000.00000 150 D73 -0.13134 0.11707 0.000001000.00000 151 D74 -0.11857 0.08794 0.000001000.00000 152 D75 -0.12702 0.09487 0.000001000.00000 153 D76 0.10233 -0.04557 0.000001000.00000 154 D77 0.05167 -0.04398 0.000001000.00000 155 D78 0.18705 -0.12807 0.000001000.00000 156 D79 0.13640 -0.12648 0.000001000.00000 157 D80 -0.00525 0.02329 0.000001000.00000 158 D81 -0.05591 0.02489 0.000001000.00000 159 D82 0.08850 -0.05050 0.000001000.00000 160 D83 -0.00034 0.00475 0.000001000.00000 161 D84 0.04740 -0.01754 0.000001000.00000 162 D85 -0.04721 0.00262 0.000001000.00000 163 D86 0.00052 -0.01967 0.000001000.00000 164 D87 -0.00784 -0.02796 0.000001000.00000 165 D88 -0.00931 -0.03800 0.000001000.00000 166 D89 0.04832 -0.05496 0.000001000.00000 167 D90 0.05585 -0.06388 0.000001000.00000 168 D91 0.00990 0.03551 0.000001000.00000 169 D92 0.00423 0.04229 0.000001000.00000 RFO step: Lambda0=7.292313766D-08 Lambda=-1.39798504D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115975 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66150 0.00003 0.00000 0.00016 0.00016 2.66166 R2 4.08780 0.00002 0.00000 -0.00113 -0.00113 4.08668 R3 2.06521 0.00004 0.00000 0.00014 0.00014 2.06535 R4 2.81416 0.00000 0.00000 0.00010 0.00010 2.81426 R5 4.08601 0.00000 0.00000 -0.00007 -0.00007 4.08595 R6 2.06524 0.00004 0.00000 0.00015 0.00015 2.06539 R7 2.81443 -0.00003 0.00000 -0.00017 -0.00016 2.81426 R8 2.81611 0.00019 0.00000 0.00084 0.00084 2.81696 R9 2.87802 -0.00003 0.00000 0.00014 0.00014 2.87817 R10 2.12098 0.00003 0.00000 0.00016 0.00016 2.12113 R11 2.12800 0.00002 0.00000 0.00010 0.00010 2.12810 R12 2.08308 0.00003 0.00000 0.00014 0.00014 2.08322 R13 2.63285 -0.00023 0.00000 -0.00051 -0.00051 2.63234 R14 2.81636 0.00009 0.00000 0.00033 0.00033 2.81668 R15 2.08313 0.00001 0.00000 0.00002 0.00002 2.08315 R16 2.63264 -0.00017 0.00000 -0.00032 -0.00032 2.63232 R17 2.12112 0.00000 0.00000 -0.00003 -0.00003 2.12109 R18 2.12792 0.00006 0.00000 0.00021 0.00021 2.12812 R19 10.27639 0.00003 0.00000 -0.00027 -0.00027 10.27612 R20 2.07999 -0.00005 0.00000 -0.00016 -0.00016 2.07983 R21 2.64066 -0.00007 0.00000 -0.00029 -0.00029 2.64038 R22 2.08000 -0.00005 0.00000 -0.00014 -0.00014 2.07986 R23 2.30653 0.00002 0.00000 0.00002 0.00002 2.30655 R24 2.66240 0.00007 0.00000 0.00012 0.00012 2.66252 R25 2.30650 0.00004 0.00000 0.00004 0.00004 2.30653 R26 2.66247 0.00004 0.00000 0.00017 0.00017 2.66264 A1 1.87720 -0.00002 0.00000 0.00025 0.00025 1.87745 A2 2.20184 0.00002 0.00000 -0.00004 -0.00005 2.20180 A3 1.86764 -0.00001 0.00000 -0.00019 -0.00019 1.86745 A4 1.54651 0.00001 0.00000 -0.00002 -0.00002 1.54649 A5 1.74575 -0.00001 0.00000 0.00009 0.00009 1.74584 A6 2.10327 0.00000 0.00000 0.00009 0.00009 2.10335 A7 1.87797 -0.00001 0.00000 -0.00029 -0.00029 1.87768 A8 2.20169 0.00001 0.00000 -0.00006 -0.00006 2.20163 A9 1.86726 0.00003 0.00000 0.00025 0.00025 1.86752 A10 1.54676 0.00001 0.00000 0.00030 0.00030 1.54706 A11 1.74608 -0.00004 0.00000 -0.00043 -0.00043 1.74565 A12 2.10312 -0.00002 0.00000 -0.00002 -0.00002 2.10310 A13 1.98211 -0.00002 0.00000 -0.00018 -0.00018 1.98193 A14 1.92143 0.00001 0.00000 -0.00016 -0.00016 1.92126 A15 1.87514 0.00001 0.00000 0.00048 0.00049 1.87563 A16 1.91897 0.00001 0.00000 -0.00008 -0.00008 1.91889 A17 1.90354 0.00000 0.00000 0.00027 0.00027 1.90381 A18 1.85794 -0.00001 0.00000 -0.00033 -0.00033 1.85761 A19 1.65589 0.00002 0.00000 -0.00095 -0.00095 1.65494 A20 1.71084 -0.00001 0.00000 0.00041 0.00041 1.71125 A21 1.68808 0.00000 0.00000 0.00070 0.00070 1.68878 A22 2.02896 0.00000 0.00000 0.00012 0.00012 2.02908 A23 2.09295 -0.00001 0.00000 0.00015 0.00015 2.09310 A24 2.09415 0.00000 0.00000 -0.00034 -0.00034 2.09381 A25 1.65446 0.00004 0.00000 0.00085 0.00085 1.65530 A26 1.71056 0.00000 0.00000 0.00046 0.00046 1.71102 A27 1.68865 -0.00003 0.00000 0.00013 0.00013 1.68878 A28 2.02923 -0.00002 0.00000 -0.00015 -0.00015 2.02908 A29 2.09324 0.00000 0.00000 -0.00030 -0.00030 2.09294 A30 2.09402 0.00001 0.00000 -0.00010 -0.00010 2.09392 A31 1.98212 -0.00004 0.00000 -0.00020 -0.00020 1.98192 A32 1.91888 0.00002 0.00000 0.00009 0.00009 1.91897 A33 1.90370 0.00000 0.00000 0.00017 0.00017 1.90387 A34 1.92136 0.00001 0.00000 -0.00007 -0.00007 1.92129 A35 1.87553 0.00002 0.00000 -0.00014 -0.00014 1.87539 A36 1.85752 0.00000 0.00000 0.00017 0.00017 1.85769 A37 0.68941 0.00003 0.00000 -0.00034 -0.00034 0.68907 A38 2.10722 -0.00002 0.00000 -0.00004 -0.00004 2.10717 A39 2.06323 0.00005 0.00000 0.00004 0.00004 2.06328 A40 2.10011 -0.00003 0.00000 -0.00003 -0.00003 2.10009 A41 2.06322 0.00002 0.00000 0.00009 0.00009 2.06330 A42 2.10718 -0.00002 0.00000 -0.00004 -0.00004 2.10714 A43 2.10012 -0.00001 0.00000 0.00000 0.00000 2.10012 A44 2.35203 0.00000 0.00000 -0.00012 -0.00012 2.35191 A45 1.90271 -0.00001 0.00000 0.00004 0.00004 1.90275 A46 2.02841 0.00001 0.00000 0.00008 0.00008 2.02848 A47 2.35214 -0.00003 0.00000 -0.00004 -0.00004 2.35211 A48 1.90281 -0.00001 0.00000 -0.00014 -0.00014 1.90267 A49 2.02820 0.00005 0.00000 0.00017 0.00017 2.02837 A50 0.96330 0.00003 0.00000 -0.00028 -0.00028 0.96302 A51 1.88430 0.00000 0.00000 0.00004 0.00004 1.88434 D1 0.00167 -0.00002 0.00000 -0.00141 -0.00141 0.00027 D2 1.77433 -0.00001 0.00000 -0.00127 -0.00127 1.77307 D3 -1.86147 0.00002 0.00000 -0.00091 -0.00091 -1.86237 D4 -1.77010 -0.00002 0.00000 -0.00156 -0.00156 -1.77166 D5 0.00256 -0.00001 0.00000 -0.00142 -0.00142 0.00114 D6 2.64995 0.00001 0.00000 -0.00106 -0.00106 2.64889 D7 1.86427 -0.00004 0.00000 -0.00128 -0.00128 1.86299 D8 -2.64625 -0.00003 0.00000 -0.00114 -0.00114 -2.64739 D9 0.00113 -0.00001 0.00000 -0.00078 -0.00078 0.00036 D10 -1.10814 -0.00003 0.00000 0.00112 0.00112 -1.10702 D11 3.12595 -0.00002 0.00000 0.00103 0.00103 3.12698 D12 1.00270 -0.00003 0.00000 0.00099 0.00099 1.00370 D13 1.12037 -0.00001 0.00000 0.00112 0.00112 1.12148 D14 -0.92873 0.00000 0.00000 0.00103 0.00103 -0.92770 D15 -3.05198 -0.00001 0.00000 0.00099 0.00099 -3.05098 D16 -3.05522 -0.00002 0.00000 0.00121 0.00121 -3.05401 D17 1.17887 -0.00001 0.00000 0.00112 0.00112 1.17999 D18 -0.94438 -0.00001 0.00000 0.00109 0.00109 -0.94329 D19 3.12443 0.00002 0.00000 0.00055 0.00055 3.12497 D20 -0.00683 0.00002 0.00000 0.00082 0.00082 -0.00601 D21 -1.20423 -0.00001 0.00000 0.00080 0.00080 -1.20343 D22 1.94770 -0.00001 0.00000 0.00107 0.00107 1.94877 D23 0.44216 -0.00001 0.00000 0.00085 0.00085 0.44301 D24 -2.68909 -0.00001 0.00000 0.00112 0.00112 -2.68797 D25 1.10508 0.00002 0.00000 0.00159 0.00159 1.10667 D26 -3.12895 0.00002 0.00000 0.00159 0.00159 -3.12736 D27 -1.00564 0.00003 0.00000 0.00150 0.00150 -1.00415 D28 -1.12353 0.00001 0.00000 0.00160 0.00160 -1.12193 D29 0.92563 0.00002 0.00000 0.00160 0.00160 0.92722 D30 3.04894 0.00002 0.00000 0.00151 0.00151 3.05044 D31 3.05213 0.00003 0.00000 0.00160 0.00160 3.05372 D32 -1.18190 0.00004 0.00000 0.00159 0.00159 -1.18031 D33 0.94141 0.00004 0.00000 0.00150 0.00150 0.94291 D34 -3.12748 0.00000 0.00000 0.00148 0.00148 -3.12600 D35 0.00491 -0.00001 0.00000 0.00050 0.00050 0.00541 D36 1.20032 0.00002 0.00000 0.00189 0.00189 1.20221 D37 -1.95048 0.00001 0.00000 0.00091 0.00091 -1.94957 D38 -0.44654 0.00003 0.00000 0.00179 0.00179 -0.44475 D39 2.68584 0.00002 0.00000 0.00082 0.00082 2.68666 D40 -1.19360 -0.00002 0.00000 -0.00167 -0.00167 -1.19527 D41 -2.96399 -0.00002 0.00000 -0.00167 -0.00167 -2.96566 D42 0.56284 -0.00001 0.00000 -0.00139 -0.00139 0.56145 D43 0.96661 -0.00001 0.00000 -0.00203 -0.00203 0.96458 D44 -0.80378 -0.00001 0.00000 -0.00203 -0.00203 -0.80580 D45 2.72305 -0.00001 0.00000 -0.00175 -0.00175 2.72130 D46 2.98297 -0.00001 0.00000 -0.00224 -0.00224 2.98074 D47 1.21259 -0.00001 0.00000 -0.00223 -0.00223 1.21035 D48 -1.54377 -0.00001 0.00000 -0.00196 -0.00196 -1.54573 D49 -0.00113 0.00001 0.00000 0.00220 0.00220 0.00107 D50 2.16028 0.00000 0.00000 0.00202 0.00202 2.16230 D51 -2.09228 0.00001 0.00000 0.00238 0.00238 -2.08990 D52 -2.16268 0.00000 0.00000 0.00260 0.00260 -2.16008 D53 -0.00128 0.00000 0.00000 0.00243 0.00243 0.00115 D54 2.02936 0.00000 0.00000 0.00279 0.00279 2.03215 D55 2.08941 0.00001 0.00000 0.00289 0.00289 2.09230 D56 -2.03237 0.00000 0.00000 0.00271 0.00271 -2.02965 D57 -0.00174 0.00001 0.00000 0.00307 0.00307 0.00134 D58 -0.26593 -0.00003 0.00000 -0.00290 -0.00290 -0.26883 D59 -2.42143 -0.00001 0.00000 -0.00315 -0.00315 -2.42457 D60 1.79208 -0.00001 0.00000 -0.00301 -0.00301 1.78906 D61 1.15033 0.00002 0.00000 -0.00055 -0.00055 1.14978 D62 -1.82144 0.00001 0.00000 -0.00087 -0.00087 -1.82232 D63 -0.58778 0.00000 0.00000 0.00011 0.00011 -0.58767 D64 2.72363 -0.00001 0.00000 -0.00022 -0.00022 2.72342 D65 2.95347 0.00000 0.00000 0.00029 0.00029 2.95376 D66 -0.01830 0.00000 0.00000 -0.00004 -0.00004 -0.01834 D67 1.19524 0.00000 0.00000 -0.00146 -0.00146 1.19377 D68 -0.96481 0.00000 0.00000 -0.00138 -0.00138 -0.96620 D69 -2.98086 -0.00001 0.00000 -0.00147 -0.00147 -2.98233 D70 2.96461 0.00002 0.00000 -0.00053 -0.00053 2.96408 D71 0.80456 0.00002 0.00000 -0.00045 -0.00045 0.80411 D72 -1.21149 0.00001 0.00000 -0.00054 -0.00054 -1.21203 D73 -0.56106 0.00001 0.00000 -0.00206 -0.00206 -0.56312 D74 -2.72111 0.00001 0.00000 -0.00198 -0.00198 -2.72309 D75 1.54603 0.00000 0.00000 -0.00207 -0.00207 1.54395 D76 1.82235 -0.00001 0.00000 -0.00018 -0.00018 1.82217 D77 -1.14971 -0.00001 0.00000 -0.00002 -0.00002 -1.14973 D78 -2.72400 0.00002 0.00000 0.00083 0.00083 -2.72317 D79 0.58713 0.00002 0.00000 0.00098 0.00098 0.58811 D80 0.01923 0.00000 0.00000 -0.00078 -0.00078 0.01845 D81 -2.95283 0.00000 0.00000 -0.00062 -0.00062 -2.95345 D82 0.39592 0.00002 0.00000 -0.00143 -0.00143 0.39449 D83 0.00003 0.00000 0.00000 0.00008 0.00008 0.00011 D84 2.97252 0.00001 0.00000 0.00040 0.00040 2.97292 D85 -2.97274 0.00000 0.00000 0.00024 0.00024 -2.97250 D86 -0.00026 0.00001 0.00000 0.00056 0.00056 0.00030 D87 0.00989 -0.00002 0.00000 -0.00050 -0.00050 0.00939 D88 -3.12351 -0.00002 0.00000 -0.00029 -0.00029 -3.12380 D89 -0.68055 -0.00001 0.00000 0.00013 0.00013 -0.68043 D90 2.47074 0.00000 0.00000 0.00116 0.00116 2.47190 D91 -0.00918 0.00002 0.00000 0.00002 0.00002 -0.00917 D92 3.12512 0.00002 0.00000 -0.00076 -0.00076 3.12436 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005610 0.001800 NO RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-6.622109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402403 0.741470 -1.014776 2 6 0 0.406082 -0.666944 -1.029044 3 6 0 -2.300249 -0.734539 -0.697189 4 6 0 -1.256449 -1.336752 0.180259 5 6 0 -1.263635 1.377574 0.208507 6 6 0 -2.304758 0.788426 -0.680669 7 1 0 -2.179994 -1.105666 -1.749667 8 1 0 -3.300040 -1.109535 -0.339426 9 1 0 -2.187986 1.183079 -1.724926 10 1 0 -3.306233 1.149703 -0.313585 11 1 0 -1.109666 2.465900 0.124645 12 1 0 -1.097020 -2.422375 0.074074 13 6 0 -0.880587 0.707869 1.368296 14 1 0 -0.439231 1.255966 2.214531 15 6 0 -0.876957 -0.689278 1.353774 16 1 0 -0.432967 -1.252589 2.188583 17 1 0 0.032714 1.393380 -1.810299 18 1 0 0.040626 -1.304383 -1.838159 19 6 0 1.537121 1.171046 -0.151226 20 6 0 1.542749 -1.108094 -0.173928 21 8 0 1.996388 2.248843 0.191171 22 8 0 2.007105 -2.190133 0.147544 23 8 0 2.196018 0.028097 0.343387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408491 0.000000 3 C 3.095770 2.727440 0.000000 4 C 2.915288 2.162190 1.490670 0.000000 5 C 2.162575 2.915398 2.521086 2.714483 0.000000 6 C 2.728104 3.096469 1.523061 2.521217 1.490525 7 H 3.258950 2.720215 1.122456 2.151965 3.292513 8 H 4.194091 3.795630 1.126143 2.120841 3.260811 9 H 2.722030 3.261292 2.178555 3.293484 2.151840 10 H 3.796354 4.194446 2.170144 3.260055 2.120545 11 H 2.560916 3.666497 3.512222 3.805890 1.102357 12 H 3.666576 2.560806 2.211651 1.102393 3.805975 13 C 2.706699 3.048420 2.891748 2.394405 1.392961 14 H 3.376607 3.864313 3.987934 3.395335 2.172226 15 C 3.048578 2.706383 2.496850 1.392973 2.394376 16 H 3.864663 3.376404 3.476032 2.172227 3.395360 17 H 1.092938 2.234882 3.348100 3.616336 2.399239 18 H 2.234806 1.092957 2.665751 2.399471 3.617020 19 C 1.489241 2.329812 4.319114 3.768683 2.831307 20 C 2.329871 1.489244 3.896407 2.830767 3.768368 21 O 2.503451 3.538334 5.305736 4.841235 3.374487 22 O 3.538410 2.503545 4.624460 3.373442 4.840454 23 O 2.360203 2.360195 4.677695 3.716040 3.715977 6 7 8 9 10 6 C 0.000000 7 H 2.178511 0.000000 8 H 2.170090 1.800916 0.000000 9 H 1.122433 2.288893 2.900405 0.000000 10 H 1.126155 2.901282 2.259394 1.800964 0.000000 11 H 2.211491 4.173096 4.218629 2.495860 2.597947 12 H 3.512480 2.496516 2.597659 4.174435 4.217896 13 C 2.496600 3.833936 3.474626 3.391627 2.984578 14 H 3.475769 4.931778 4.505832 4.310775 3.823921 15 C 2.891572 3.391553 2.985779 3.834437 3.473230 16 H 3.987725 4.310859 3.825102 4.932354 4.504166 17 H 2.665672 3.338411 4.419876 2.232269 3.667165 18 H 3.349695 2.231249 3.666635 3.341706 4.421349 19 C 3.897017 4.642777 5.351131 4.043897 4.846122 20 C 4.319362 4.042497 4.845617 4.644723 5.350681 21 O 4.625232 5.697522 6.293837 4.724009 5.438812 22 O 5.305649 4.723058 5.437888 5.699429 6.292751 23 O 4.678010 4.981544 5.653945 4.983111 5.653705 11 12 13 14 15 11 H 0.000000 12 H 4.888553 0.000000 13 C 2.165599 3.394154 0.000000 14 H 2.506202 4.306325 1.100600 0.000000 15 C 3.394121 2.165568 1.397227 2.171747 0.000000 16 H 4.306381 2.506095 2.171780 2.508697 1.100614 17 H 2.489847 4.403084 3.377501 4.054735 3.895680 18 H 4.403499 2.490136 3.896042 4.817671 3.377684 19 C 2.959431 4.461181 2.892886 3.083826 3.399059 20 C 4.460704 2.959260 3.398342 3.901508 2.892102 21 O 3.114339 5.603852 3.469468 3.318438 4.270868 22 O 5.602983 3.113667 4.269357 4.704529 3.467761 23 O 4.113183 4.113568 3.313310 3.457366 3.313410 16 17 18 19 20 16 H 0.000000 17 H 4.817579 0.000000 18 H 4.054827 2.697919 0.000000 19 C 3.902558 2.250599 3.348581 0.000000 20 C 3.083146 3.348924 2.250460 2.279260 0.000000 21 O 4.706532 2.931504 4.535262 1.220576 3.407068 22 O 3.316441 4.535739 2.931656 3.407004 1.220565 23 O 3.457813 3.343986 3.343705 1.408943 1.409008 21 22 23 21 O 0.000000 22 O 4.439203 0.000000 23 O 2.234890 2.234857 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277458 -0.704527 -1.025922 2 6 0 -0.277272 0.703964 -1.026242 3 6 0 2.401556 0.760885 -0.516763 4 6 0 1.303632 1.357234 0.296273 5 6 0 1.303319 -1.357249 0.297645 6 6 0 2.401812 -0.762175 -0.515293 7 1 0 2.351453 1.142735 -1.571082 8 1 0 3.376467 1.129593 -0.090381 9 1 0 2.353057 -1.146155 -1.568877 10 1 0 3.376265 -1.129799 -0.086902 11 1 0 1.152934 -2.444267 0.192919 12 1 0 1.153773 2.444286 0.190770 13 6 0 0.846317 -0.698009 1.436457 14 1 0 0.349200 -1.253246 2.246338 15 6 0 0.846545 0.699218 1.435774 16 1 0 0.349856 1.255450 2.245253 17 1 0 0.142327 -1.349540 -1.801971 18 1 0 0.141857 1.348378 -1.803169 19 6 0 -1.467330 -1.139529 -0.243094 20 6 0 -1.466729 1.139732 -0.243204 21 8 0 -1.950326 -2.219403 0.057560 22 8 0 -1.948950 2.219800 0.057948 23 8 0 -2.154917 0.000265 0.218657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577560 0.8580399 0.6509213 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6161323422 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515046847564E-01 A.U. after 11 cycles Convg = 0.9116D-08 -V/T = 0.9989 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 -0.000006042 -0.000016134 0.000022906 2 6 0.000021828 -0.000011612 -0.000018973 3 6 0.000031172 0.000018152 0.000037019 4 6 -0.000109293 -0.000019401 -0.000131573 5 6 -0.000039608 0.000053688 -0.000057108 6 6 -0.000000045 -0.000058474 -0.000006815 7 1 0.000000019 0.000008198 0.000019611 8 1 0.000032592 0.000014277 0.000006360 9 1 -0.000001460 -0.000016040 0.000003329 10 1 0.000019815 -0.000020802 -0.000009455 11 1 0.000000829 0.000008746 -0.000004645 12 1 -0.000005932 0.000018520 -0.000015671 13 6 0.000046064 -0.000017972 0.000052213 14 1 0.000008124 0.000012190 0.000022320 15 6 0.000005911 0.000012197 0.000059580 16 1 0.000009655 -0.000006026 0.000012700 17 1 0.000013427 -0.000010756 0.000002448 18 1 -0.000014804 0.000004439 0.000019422 19 6 -0.000009107 0.000017488 -0.000029107 20 6 0.000022026 0.000042466 0.000004231 21 8 -0.000008528 -0.000021249 0.000017039 22 8 -0.000004997 0.000007325 -0.000003355 23 8 -0.000011647 -0.000019220 -0.000002475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131573 RMS 0.000030628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085287 RMS 0.000015197 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 17 19 20 26 27 28 31 32 33 35 36 37 38 39 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 --- -0.05671 0.00079 0.00282 0.00783 0.00895 Eigenvalues --- 0.01385 0.01570 0.01727 0.02294 0.02380 Eigenvalues --- 0.02698 0.02953 0.03287 0.03421 0.03585 Eigenvalues --- 0.04079 0.04162 0.04477 0.04903 0.05057 Eigenvalues --- 0.05285 0.06558 0.07007 0.07231 0.07420 Eigenvalues --- 0.07532 0.08355 0.08893 0.09299 0.10174 Eigenvalues --- 0.10588 0.12480 0.13305 0.14554 0.15578 Eigenvalues --- 0.15841 0.16177 0.19907 0.23086 0.25565 Eigenvalues --- 0.26368 0.29590 0.30732 0.31462 0.31518 Eigenvalues --- 0.31652 0.31678 0.31735 0.31793 0.32650 Eigenvalues --- 0.34295 0.34366 0.36408 0.37307 0.40828 Eigenvalues --- 0.44940 0.47648 0.49967 0.54543 0.63223 Eigenvalues --- 0.68473 0.92497 1.034611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D64 D6 1 0.56524 0.51315 -0.14961 0.14835 0.14033 R19 D39 D78 D79 R1 1 0.13110 0.12972 -0.12701 -0.12620 -0.12523 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09239 -0.12523 -0.00001 -0.05671 2 R2 -0.41873 0.51315 0.00000 0.00079 3 R3 0.01591 -0.00868 0.00000 0.00282 4 R4 0.01282 0.02036 0.00000 0.00783 5 R5 -0.38557 0.56524 0.00000 0.00895 6 R6 0.01592 -0.01252 -0.00001 0.01385 7 R7 0.01726 -0.00121 0.00000 0.01570 8 R8 0.02776 -0.00337 0.00000 0.01727 9 R9 -0.00072 -0.00547 0.00000 0.02294 10 R10 -0.00190 0.00070 -0.00001 0.02380 11 R11 0.00796 -0.00501 0.00001 0.02698 12 R12 0.00884 -0.00162 0.00000 0.02953 13 R13 0.06683 -0.10740 0.00001 0.03287 14 R14 0.02512 -0.01090 0.00000 0.03421 15 R15 0.00886 -0.00378 0.00002 0.03585 16 R16 0.05532 -0.09632 -0.00002 0.04079 17 R17 -0.00189 -0.00219 -0.00002 0.04162 18 R18 -0.00388 -0.00155 0.00000 0.04477 19 R19 0.05776 0.13110 -0.00001 0.04903 20 R20 -0.00392 0.00309 0.00000 0.05057 21 R21 -0.03565 0.09595 -0.00001 0.05285 22 R22 -0.00392 0.00292 0.00000 0.06558 23 R23 -0.00026 -0.00281 0.00000 0.07007 24 R24 -0.01062 -0.00699 0.00000 0.07231 25 R25 0.00630 -0.00092 0.00001 0.07420 26 R26 -0.00977 0.00893 -0.00001 0.07532 27 A1 0.04263 -0.00575 0.00000 0.08355 28 A2 -0.07529 0.03506 0.00003 0.08893 29 A3 -0.02076 0.02130 -0.00001 0.09299 30 A4 0.07246 -0.06514 0.00001 0.10174 31 A5 0.06736 -0.05204 0.00000 0.10588 32 A6 0.00635 0.00475 -0.00001 0.12480 33 A7 -0.01812 -0.02428 0.00002 0.13305 34 A8 -0.07622 0.04279 -0.00002 0.14554 35 A9 -0.01683 0.01994 -0.00002 0.15578 36 A10 0.10956 -0.06695 0.00000 0.15841 37 A11 0.08071 -0.06526 -0.00002 0.16177 38 A12 0.00730 0.01518 0.00002 0.19907 39 A13 -0.02411 0.02006 -0.00004 0.23086 40 A14 -0.02705 0.01578 0.00012 0.25565 41 A15 0.00554 -0.02512 0.00006 0.26368 42 A16 0.00605 0.00897 0.00001 0.29590 43 A17 -0.00361 -0.02198 0.00001 0.30732 44 A18 0.04831 -0.00028 0.00001 0.31462 45 A19 0.06473 -0.06585 -0.00002 0.31518 46 A20 0.05175 -0.03067 -0.00002 0.31652 47 A21 0.06034 -0.03799 0.00000 0.31678 48 A22 -0.00580 0.00681 -0.00002 0.31735 49 A23 -0.04212 0.02795 0.00004 0.31793 50 A24 -0.02076 0.01731 -0.00001 0.32650 51 A25 0.05272 -0.05443 0.00001 0.34295 52 A26 0.06746 -0.04123 0.00001 0.34366 53 A27 0.05215 -0.04031 0.00000 0.36408 54 A28 -0.00765 0.00953 -0.00005 0.37307 55 A29 -0.04107 0.02835 0.00004 0.40828 56 A30 -0.01820 0.01485 -0.00003 0.44940 57 A31 -0.00509 0.01657 -0.00003 0.47648 58 A32 -0.00212 0.00888 0.00001 0.49967 59 A33 0.00328 -0.01543 -0.00004 0.54543 60 A34 -0.00814 0.00700 0.00005 0.63223 61 A35 0.00488 -0.01805 -0.00002 0.68473 62 A36 0.00842 -0.00104 0.00001 0.92497 63 A37 0.02676 -0.03541 -0.00002 1.03461 64 A38 -0.00305 0.00888 0.000001000.00000 65 A39 -0.02242 0.01896 0.000001000.00000 66 A40 0.03261 -0.02756 0.000001000.00000 67 A41 -0.01083 0.01717 0.000001000.00000 68 A42 -0.00879 0.01056 0.000001000.00000 69 A43 0.02695 -0.03112 0.000001000.00000 70 A44 -0.01102 -0.00068 0.000001000.00000 71 A45 0.01589 -0.02025 0.000001000.00000 72 A46 -0.00486 0.02102 0.000001000.00000 73 A47 0.00220 0.00615 0.000001000.00000 74 A48 0.01127 -0.01413 0.000001000.00000 75 A49 -0.01352 0.00804 0.000001000.00000 76 A50 -0.04206 0.03957 0.000001000.00000 77 A51 0.01053 -0.00652 0.000001000.00000 78 D1 -0.00506 -0.00935 0.000001000.00000 79 D2 0.08944 -0.09754 0.000001000.00000 80 D3 -0.08146 0.06589 0.000001000.00000 81 D4 -0.10008 0.06509 0.000001000.00000 82 D5 -0.00559 -0.02310 0.000001000.00000 83 D6 -0.17649 0.14033 0.000001000.00000 84 D7 0.07980 -0.06142 0.000001000.00000 85 D8 0.17430 -0.14961 0.000001000.00000 86 D9 0.00340 0.01382 0.000001000.00000 87 D10 0.01998 -0.00195 0.000001000.00000 88 D11 0.00574 0.00629 0.000001000.00000 89 D12 -0.00314 0.00987 0.000001000.00000 90 D13 -0.02388 0.00952 0.000001000.00000 91 D14 -0.03811 0.01775 0.000001000.00000 92 D15 -0.04700 0.02134 0.000001000.00000 93 D16 0.00164 -0.00211 0.000001000.00000 94 D17 -0.01259 0.00612 0.000001000.00000 95 D18 -0.02148 0.00971 0.000001000.00000 96 D19 0.00460 0.02070 0.000001000.00000 97 D20 0.00260 0.00850 0.000001000.00000 98 D21 0.07164 0.00024 0.000001000.00000 99 D22 0.06964 -0.01196 0.000001000.00000 100 D23 0.19940 -0.10714 0.000001000.00000 101 D24 0.19740 -0.11934 0.000001000.00000 102 D25 -0.00127 0.01382 0.000001000.00000 103 D26 0.01464 0.00226 0.000001000.00000 104 D27 0.01930 0.00415 0.000001000.00000 105 D28 0.04237 -0.00120 0.000001000.00000 106 D29 0.05828 -0.01276 0.000001000.00000 107 D30 0.06294 -0.01087 0.000001000.00000 108 D31 0.00771 0.00122 0.000001000.00000 109 D32 0.02362 -0.01034 0.000001000.00000 110 D33 0.02828 -0.00846 0.000001000.00000 111 D34 -0.00142 -0.04076 0.000001000.00000 112 D35 -0.00836 -0.03189 0.000001000.00000 113 D36 -0.00873 0.00567 0.000001000.00000 114 D37 -0.01567 0.01454 0.000001000.00000 115 D38 -0.18858 0.12084 0.000001000.00000 116 D39 -0.19552 0.12972 0.000001000.00000 117 D40 0.03275 -0.04042 0.000001000.00000 118 D41 -0.05836 0.02725 0.000001000.00000 119 D42 0.13411 -0.11906 0.000001000.00000 120 D43 0.00228 -0.00185 0.000001000.00000 121 D44 -0.08883 0.06582 0.000001000.00000 122 D45 0.10364 -0.08049 0.000001000.00000 123 D46 0.04851 -0.00788 0.000001000.00000 124 D47 -0.04259 0.05979 0.000001000.00000 125 D48 0.14988 -0.08652 0.000001000.00000 126 D49 -0.00435 0.00256 0.000001000.00000 127 D50 -0.02037 0.03065 0.000001000.00000 128 D51 -0.00953 0.02553 0.000001000.00000 129 D52 0.04407 -0.03965 0.000001000.00000 130 D53 0.02805 -0.01156 0.000001000.00000 131 D54 0.03889 -0.01669 0.000001000.00000 132 D55 -0.01548 -0.03172 0.000001000.00000 133 D56 -0.03150 -0.00363 0.000001000.00000 134 D57 -0.02066 -0.00876 0.000001000.00000 135 D58 0.04283 -0.02798 0.000001000.00000 136 D59 0.07098 -0.02345 0.000001000.00000 137 D60 0.03893 -0.02237 0.000001000.00000 138 D61 -0.03734 0.02854 0.000001000.00000 139 D62 -0.08880 0.05417 0.000001000.00000 140 D63 -0.14061 0.12273 0.000001000.00000 141 D64 -0.19207 0.14835 0.000001000.00000 142 D65 0.05597 -0.02684 0.000001000.00000 143 D66 0.00451 -0.00122 0.000001000.00000 144 D67 -0.04606 0.04405 0.000001000.00000 145 D68 -0.03330 0.01489 0.000001000.00000 146 D69 -0.04174 0.02248 0.000001000.00000 147 D70 0.05621 -0.02911 0.000001000.00000 148 D71 0.06897 -0.05827 0.000001000.00000 149 D72 0.06053 -0.05068 0.000001000.00000 150 D73 -0.13080 0.11843 0.000001000.00000 151 D74 -0.11803 0.08927 0.000001000.00000 152 D75 -0.12647 0.09686 0.000001000.00000 153 D76 0.10242 -0.04494 0.000001000.00000 154 D77 0.05172 -0.04413 0.000001000.00000 155 D78 0.18687 -0.12701 0.000001000.00000 156 D79 0.13617 -0.12620 0.000001000.00000 157 D80 -0.00505 0.02502 0.000001000.00000 158 D81 -0.05575 0.02583 0.000001000.00000 159 D82 0.08905 -0.04900 0.000001000.00000 160 D83 -0.00039 0.00412 0.000001000.00000 161 D84 0.04727 -0.01722 0.000001000.00000 162 D85 -0.04732 0.00128 0.000001000.00000 163 D86 0.00035 -0.02007 0.000001000.00000 164 D87 -0.00772 -0.02865 0.000001000.00000 165 D88 -0.00923 -0.03822 0.000001000.00000 166 D89 0.04840 -0.05600 0.000001000.00000 167 D90 0.05561 -0.06526 0.000001000.00000 168 D91 0.00988 0.03723 0.000001000.00000 169 D92 0.00445 0.04427 0.000001000.00000 RFO step: Lambda0=7.173662255D-10 Lambda=-1.85654114D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018380 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66166 -0.00002 0.00000 -0.00003 -0.00003 2.66163 R2 4.08668 -0.00001 0.00000 -0.00009 -0.00009 4.08659 R3 2.06535 -0.00001 0.00000 -0.00004 -0.00004 2.06532 R4 2.81426 -0.00002 0.00000 0.00001 0.00001 2.81426 R5 4.08595 0.00001 0.00000 0.00010 0.00010 4.08605 R6 2.06539 -0.00001 0.00000 -0.00004 -0.00004 2.06535 R7 2.81426 0.00000 0.00000 -0.00001 -0.00001 2.81425 R8 2.81696 -0.00008 0.00000 -0.00039 -0.00039 2.81657 R9 2.87817 -0.00006 0.00000 -0.00030 -0.00030 2.87787 R10 2.12113 -0.00002 0.00000 -0.00007 -0.00007 2.12107 R11 2.12810 -0.00002 0.00000 -0.00011 -0.00011 2.12799 R12 2.08322 -0.00002 0.00000 -0.00007 -0.00007 2.08315 R13 2.63234 0.00009 0.00000 0.00021 0.00021 2.63255 R14 2.81668 0.00001 0.00000 0.00006 0.00006 2.81675 R15 2.08315 0.00001 0.00000 0.00003 0.00003 2.08318 R16 2.63232 0.00007 0.00000 0.00022 0.00022 2.63253 R17 2.12109 -0.00001 0.00000 -0.00002 -0.00002 2.12107 R18 2.12812 -0.00003 0.00000 -0.00008 -0.00008 2.12805 R19 10.27612 -0.00001 0.00000 -0.00015 -0.00015 10.27597 R20 2.07983 0.00003 0.00000 0.00007 0.00007 2.07991 R21 2.64038 0.00001 0.00000 0.00006 0.00006 2.64043 R22 2.07986 0.00002 0.00000 0.00004 0.00004 2.07990 R23 2.30655 -0.00002 0.00000 -0.00002 -0.00002 2.30654 R24 2.66252 0.00000 0.00000 -0.00002 -0.00002 2.66249 R25 2.30653 0.00000 0.00000 -0.00001 -0.00001 2.30652 R26 2.66264 -0.00003 0.00000 -0.00007 -0.00007 2.66257 A1 1.87745 0.00001 0.00000 0.00009 0.00009 1.87754 A2 2.20180 -0.00001 0.00000 0.00001 0.00001 2.20181 A3 1.86745 0.00001 0.00000 0.00003 0.00003 1.86748 A4 1.54649 0.00000 0.00000 -0.00007 -0.00007 1.54641 A5 1.74584 -0.00001 0.00000 0.00004 0.00004 1.74587 A6 2.10335 0.00000 0.00000 -0.00006 -0.00006 2.10329 A7 1.87768 0.00000 0.00000 -0.00008 -0.00008 1.87761 A8 2.20163 0.00000 0.00000 0.00004 0.00004 2.20167 A9 1.86752 -0.00001 0.00000 -0.00005 -0.00005 1.86746 A10 1.54706 -0.00001 0.00000 -0.00014 -0.00014 1.54692 A11 1.74565 0.00002 0.00000 0.00014 0.00014 1.74579 A12 2.10310 0.00001 0.00000 0.00007 0.00007 2.10317 A13 1.98193 0.00002 0.00000 0.00007 0.00007 1.98200 A14 1.92126 -0.00001 0.00000 -0.00003 -0.00003 1.92123 A15 1.87563 -0.00001 0.00000 -0.00003 -0.00003 1.87560 A16 1.91889 -0.00001 0.00000 -0.00005 -0.00005 1.91883 A17 1.90381 0.00000 0.00000 -0.00002 -0.00002 1.90379 A18 1.85761 0.00001 0.00000 0.00007 0.00007 1.85768 A19 1.65494 0.00000 0.00000 -0.00001 -0.00001 1.65493 A20 1.71125 0.00000 0.00000 -0.00002 -0.00002 1.71124 A21 1.68878 0.00000 0.00000 -0.00003 -0.00003 1.68875 A22 2.02908 0.00000 0.00000 -0.00010 -0.00010 2.02898 A23 2.09310 0.00001 0.00000 0.00007 0.00007 2.09316 A24 2.09381 0.00000 0.00000 0.00006 0.00006 2.09387 A25 1.65530 -0.00002 0.00000 0.00003 0.00003 1.65533 A26 1.71102 0.00000 0.00000 0.00004 0.00004 1.71106 A27 1.68878 0.00001 0.00000 -0.00019 -0.00019 1.68858 A28 2.02908 0.00001 0.00000 0.00001 0.00001 2.02909 A29 2.09294 -0.00001 0.00000 -0.00002 -0.00002 2.09291 A30 2.09392 0.00000 0.00000 0.00006 0.00006 2.09398 A31 1.98192 0.00002 0.00000 0.00010 0.00010 1.98203 A32 1.91897 -0.00002 0.00000 -0.00012 -0.00012 1.91885 A33 1.90387 -0.00001 0.00000 -0.00018 -0.00018 1.90370 A34 1.92129 0.00000 0.00000 0.00012 0.00012 1.92141 A35 1.87539 0.00000 0.00000 0.00002 0.00002 1.87541 A36 1.85769 0.00001 0.00000 0.00005 0.00005 1.85774 A37 0.68907 -0.00001 0.00000 -0.00003 -0.00003 0.68904 A38 2.10717 0.00002 0.00000 0.00007 0.00007 2.10725 A39 2.06328 -0.00003 0.00000 -0.00009 -0.00009 2.06319 A40 2.10009 0.00001 0.00000 0.00006 0.00006 2.10015 A41 2.06330 0.00000 0.00000 -0.00002 -0.00002 2.06329 A42 2.10714 0.00001 0.00000 0.00002 0.00002 2.10716 A43 2.10012 0.00000 0.00000 -0.00001 -0.00001 2.10011 A44 2.35191 0.00002 0.00000 0.00006 0.00006 2.35197 A45 1.90275 0.00000 0.00000 -0.00001 -0.00001 1.90274 A46 2.02848 -0.00001 0.00000 -0.00005 -0.00005 2.02844 A47 2.35211 0.00000 0.00000 -0.00006 -0.00006 2.35204 A48 1.90267 0.00000 0.00000 0.00006 0.00006 1.90273 A49 2.02837 0.00000 0.00000 0.00001 0.00001 2.02838 A50 0.96302 -0.00001 0.00000 0.00002 0.00002 0.96303 A51 1.88434 0.00000 0.00000 -0.00002 -0.00002 1.88432 D1 0.00027 0.00001 0.00000 -0.00014 -0.00014 0.00013 D2 1.77307 -0.00001 0.00000 -0.00037 -0.00037 1.77270 D3 -1.86237 -0.00001 0.00000 -0.00024 -0.00024 -1.86262 D4 -1.77166 0.00001 0.00000 -0.00011 -0.00011 -1.77178 D5 0.00114 -0.00001 0.00000 -0.00035 -0.00035 0.00079 D6 2.64889 -0.00001 0.00000 -0.00022 -0.00022 2.64866 D7 1.86299 0.00001 0.00000 -0.00005 -0.00005 1.86295 D8 -2.64739 -0.00001 0.00000 -0.00028 -0.00028 -2.64767 D9 0.00036 -0.00001 0.00000 -0.00016 -0.00016 0.00020 D10 -1.10702 0.00002 0.00000 0.00031 0.00031 -1.10671 D11 3.12698 0.00001 0.00000 0.00029 0.00029 3.12727 D12 1.00370 0.00001 0.00000 0.00026 0.00026 1.00396 D13 1.12148 0.00001 0.00000 0.00032 0.00032 1.12180 D14 -0.92770 0.00000 0.00000 0.00029 0.00029 -0.92741 D15 -3.05098 0.00000 0.00000 0.00027 0.00027 -3.05072 D16 -3.05401 0.00001 0.00000 0.00024 0.00024 -3.05377 D17 1.17999 0.00000 0.00000 0.00022 0.00022 1.18021 D18 -0.94329 0.00000 0.00000 0.00019 0.00019 -0.94310 D19 3.12497 0.00001 0.00000 0.00043 0.00043 3.12540 D20 -0.00601 0.00000 0.00000 0.00015 0.00015 -0.00586 D21 -1.20343 0.00002 0.00000 0.00055 0.00055 -1.20289 D22 1.94877 0.00001 0.00000 0.00027 0.00027 1.94904 D23 0.44301 0.00001 0.00000 0.00047 0.00047 0.44348 D24 -2.68797 0.00001 0.00000 0.00018 0.00018 -2.68778 D25 1.10667 -0.00001 0.00000 0.00011 0.00011 1.10678 D26 -3.12736 -0.00001 0.00000 0.00001 0.00001 -3.12736 D27 -1.00415 -0.00002 0.00000 0.00006 0.00006 -1.00409 D28 -1.12193 0.00000 0.00000 0.00014 0.00014 -1.12179 D29 0.92722 0.00000 0.00000 0.00003 0.00003 0.92726 D30 3.05044 -0.00001 0.00000 0.00008 0.00008 3.05053 D31 3.05372 -0.00001 0.00000 0.00009 0.00009 3.05381 D32 -1.18031 -0.00002 0.00000 -0.00002 -0.00002 -1.18032 D33 0.94291 -0.00002 0.00000 0.00003 0.00003 0.94294 D34 -3.12600 0.00000 0.00000 -0.00002 -0.00002 -3.12602 D35 0.00541 0.00001 0.00000 0.00012 0.00012 0.00552 D36 1.20221 0.00000 0.00000 0.00002 0.00002 1.20223 D37 -1.94957 0.00001 0.00000 0.00016 0.00016 -1.94941 D38 -0.44475 0.00000 0.00000 0.00009 0.00009 -0.44466 D39 2.68666 0.00000 0.00000 0.00023 0.00023 2.68689 D40 -1.19527 0.00001 0.00000 -0.00007 -0.00007 -1.19534 D41 -2.96566 0.00001 0.00000 -0.00002 -0.00002 -2.96568 D42 0.56145 0.00000 0.00000 -0.00010 -0.00010 0.56135 D43 0.96458 0.00000 0.00000 -0.00011 -0.00011 0.96447 D44 -0.80580 0.00000 0.00000 -0.00007 -0.00007 -0.80587 D45 2.72130 0.00000 0.00000 -0.00014 -0.00014 2.72115 D46 2.98074 0.00000 0.00000 -0.00006 -0.00006 2.98067 D47 1.21035 0.00000 0.00000 -0.00002 -0.00002 1.21034 D48 -1.54573 0.00000 0.00000 -0.00010 -0.00010 -1.54583 D49 0.00107 0.00000 0.00000 0.00011 0.00011 0.00118 D50 2.16230 0.00000 0.00000 0.00025 0.00025 2.16255 D51 -2.08990 -0.00001 0.00000 0.00014 0.00014 -2.08976 D52 -2.16008 0.00000 0.00000 0.00014 0.00014 -2.15993 D53 0.00115 0.00000 0.00000 0.00028 0.00028 0.00144 D54 2.03215 0.00000 0.00000 0.00017 0.00017 2.03232 D55 2.09230 0.00000 0.00000 0.00010 0.00010 2.09240 D56 -2.02965 0.00000 0.00000 0.00024 0.00024 -2.02941 D57 0.00134 -0.00001 0.00000 0.00013 0.00013 0.00147 D58 -0.26883 0.00001 0.00000 -0.00016 -0.00016 -0.26898 D59 -2.42457 -0.00001 0.00000 -0.00021 -0.00021 -2.42478 D60 1.78906 0.00000 0.00000 -0.00017 -0.00017 1.78889 D61 1.14978 0.00000 0.00000 -0.00010 -0.00010 1.14968 D62 -1.82232 0.00000 0.00000 -0.00005 -0.00005 -1.82236 D63 -0.58767 0.00000 0.00000 -0.00008 -0.00008 -0.58775 D64 2.72342 0.00000 0.00000 -0.00003 -0.00003 2.72339 D65 2.95376 0.00000 0.00000 -0.00013 -0.00013 2.95363 D66 -0.01834 0.00000 0.00000 -0.00007 -0.00007 -0.01841 D67 1.19377 0.00000 0.00000 -0.00013 -0.00013 1.19364 D68 -0.96620 0.00000 0.00000 -0.00015 -0.00015 -0.96634 D69 -2.98233 0.00000 0.00000 -0.00028 -0.00028 -2.98261 D70 2.96408 -0.00001 0.00000 -0.00007 -0.00007 2.96401 D71 0.80411 0.00000 0.00000 -0.00008 -0.00008 0.80403 D72 -1.21203 -0.00001 0.00000 -0.00021 -0.00021 -1.21224 D73 -0.56312 0.00000 0.00000 0.00008 0.00008 -0.56305 D74 -2.72309 0.00001 0.00000 0.00007 0.00007 -2.72303 D75 1.54395 0.00000 0.00000 -0.00007 -0.00007 1.54389 D76 1.82217 0.00001 0.00000 0.00006 0.00006 1.82223 D77 -1.14973 0.00000 0.00000 -0.00026 -0.00026 -1.14999 D78 -2.72317 -0.00001 0.00000 -0.00003 -0.00003 -2.72320 D79 0.58811 -0.00002 0.00000 -0.00035 -0.00035 0.58776 D80 0.01845 0.00000 0.00000 0.00011 0.00011 0.01856 D81 -2.95345 -0.00001 0.00000 -0.00021 -0.00021 -2.95367 D82 0.39449 0.00000 0.00000 -0.00002 -0.00002 0.39448 D83 0.00011 0.00000 0.00000 0.00026 0.00026 0.00037 D84 2.97292 0.00000 0.00000 0.00021 0.00021 2.97313 D85 -2.97250 -0.00001 0.00000 -0.00006 -0.00006 -2.97257 D86 0.00030 -0.00001 0.00000 -0.00011 -0.00011 0.00018 D87 0.00939 0.00000 0.00000 -0.00007 -0.00007 0.00932 D88 -3.12380 0.00000 0.00000 -0.00030 -0.00030 -3.12410 D89 -0.68043 0.00000 0.00000 0.00010 0.00010 -0.68032 D90 2.47190 0.00000 0.00000 -0.00004 -0.00004 2.47186 D91 -0.00917 -0.00001 0.00000 -0.00003 -0.00003 -0.00919 D92 3.12436 0.00000 0.00000 0.00008 0.00008 3.12444 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-9.246807D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 1.3486 1.549 -DE/DX = 0.0 ! ! R2 R(1,5) 2.1626 4.2996 1.5357 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0929 1.0905 1.1211 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4892 1.4975 1.5113 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1622 3.9544 1.5357 -DE/DX = 0.0 ! ! R6 R(2,18) 1.093 1.0905 1.1212 -DE/DX = 0.0 ! ! R7 R(2,20) 1.4892 1.4975 1.5113 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4907 1.4817 1.5367 -DE/DX = -0.0001 ! ! R9 R(3,6) 1.5231 1.5216 1.5262 -DE/DX = -0.0001 ! ! R10 R(3,7) 1.1225 1.1255 1.1192 -DE/DX = 0.0 ! ! R11 R(3,8) 1.1261 1.1255 1.1192 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1024 1.1011 1.1181 -DE/DX = 0.0 ! ! R13 R(4,15) 1.393 1.342 1.5024 -DE/DX = 0.0001 ! ! R14 R(5,6) 1.4905 1.4817 1.5367 -DE/DX = 0.0 ! ! R15 R(5,11) 1.1024 1.1011 1.1181 -DE/DX = 0.0 ! ! R16 R(5,13) 1.393 1.342 1.5025 -DE/DX = 0.0001 ! ! R17 R(6,9) 1.1224 1.1255 1.1192 -DE/DX = 0.0 ! ! R18 R(6,10) 1.1262 1.1255 1.1192 -DE/DX = 0.0 ! ! R19 R(8,22) 5.4379 1.5249 5.3503 -DE/DX = 0.0 ! ! R20 R(13,14) 1.1006 1.1 1.0936 -DE/DX = 0.0 ! ! R21 R(13,15) 1.3972 1.4477 1.3437 -DE/DX = 0.0 ! ! R22 R(15,16) 1.1006 1.1 1.0936 -DE/DX = 0.0 ! ! R23 R(19,21) 1.2206 1.2165 1.2199 -DE/DX = 0.0 ! ! R24 R(19,23) 1.4089 1.4092 1.3981 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2206 1.2165 1.2199 -DE/DX = 0.0 ! ! R26 R(20,23) 1.409 1.4092 1.3981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5699 40.5269 109.6028 -DE/DX = 0.0 ! ! A2 A(2,1,17) 126.1536 130.3873 111.3375 -DE/DX = 0.0 ! ! A3 A(2,1,19) 106.997 107.9764 104.1047 -DE/DX = 0.0 ! ! A4 A(5,1,17) 88.6072 115.2676 109.5582 -DE/DX = 0.0 ! ! A5 A(5,1,19) 100.0291 108.4296 113.3999 -DE/DX = 0.0 ! ! A6 A(17,1,19) 120.5134 121.6363 108.7614 -DE/DX = 0.0 ! ! A7 A(1,2,4) 107.5832 159.0994 109.6016 -DE/DX = 0.0 ! ! A8 A(1,2,18) 126.1441 130.3873 111.3377 -DE/DX = 0.0 ! ! A9 A(1,2,20) 107.0008 107.9764 104.1039 -DE/DX = 0.0 ! ! A10 A(4,2,18) 88.6402 65.1515 109.5626 -DE/DX = 0.0 ! ! A11 A(4,2,20) 100.0183 58.6916 113.385 -DE/DX = 0.0 ! ! A12 A(18,2,20) 120.4989 121.6363 108.7735 -DE/DX = 0.0 ! ! A13 A(4,3,6) 113.5564 115.9283 110.0426 -DE/DX = 0.0 ! ! A14 A(4,3,7) 110.0803 108.0698 109.4909 -DE/DX = 0.0 ! ! A15 A(4,3,8) 107.4656 108.0736 108.9188 -DE/DX = 0.0 ! ! A16 A(6,3,7) 109.9442 109.0118 110.42 -DE/DX = 0.0 ! ! A17 A(6,3,8) 109.0805 109.0105 110.2714 -DE/DX = 0.0 ! ! A18 A(7,3,8) 106.4333 106.3286 107.648 -DE/DX = 0.0 ! ! A19 A(2,4,3) 94.821 76.5101 106.573 -DE/DX = 0.0 ! ! A20 A(2,4,12) 98.0477 122.838 110.3759 -DE/DX = 0.0 ! ! A21 A(2,4,15) 96.7601 73.7211 108.6543 -DE/DX = 0.0 ! ! A22 A(3,4,12) 116.2579 115.2578 111.361 -DE/DX = 0.0 ! ! A23 A(3,4,15) 119.9256 123.3875 107.3835 -DE/DX = 0.0 ! ! A24 A(12,4,15) 119.9663 121.3546 112.2679 -DE/DX = 0.0 ! ! A25 A(1,5,6) 94.842 86.0078 106.5647 -DE/DX = 0.0 ! ! A26 A(1,5,11) 98.0341 87.5825 110.3765 -DE/DX = 0.0 ! ! A27 A(1,5,13) 96.7597 96.0049 108.6619 -DE/DX = 0.0 ! ! A28 A(6,5,11) 116.2576 115.2577 111.3594 -DE/DX = 0.0 ! ! A29 A(6,5,13) 119.9165 123.3875 107.3832 -DE/DX = 0.0 ! ! A30 A(11,5,13) 119.9729 121.3548 112.2696 -DE/DX = 0.0 ! ! A31 A(3,6,5) 113.5557 115.9283 110.0411 -DE/DX = 0.0 ! ! A32 A(3,6,9) 109.9489 109.0121 110.4185 -DE/DX = 0.0 ! ! A33 A(3,6,10) 109.084 109.0099 110.2739 -DE/DX = 0.0 ! ! A34 A(5,6,9) 110.0817 108.0703 109.4884 -DE/DX = 0.0 ! ! A35 A(5,6,10) 107.452 108.0731 108.9215 -DE/DX = 0.0 ! ! A36 A(9,6,10) 106.4381 106.3289 107.6485 -DE/DX = 0.0 ! ! A37 A(3,8,22) 39.481 120.1422 45.2807 -DE/DX = 0.0 ! ! A38 A(5,13,14) 120.7322 121.8352 119.684 -DE/DX = 0.0 ! ! A39 A(5,13,15) 118.217 120.6841 114.2828 -DE/DX = 0.0 ! ! A40 A(14,13,15) 120.326 117.4806 126.0321 -DE/DX = 0.0 ! ! A41 A(4,15,13) 118.2185 120.6842 114.2821 -DE/DX = 0.0 ! ! A42 A(4,15,16) 120.7303 121.8352 119.6843 -DE/DX = 0.0 ! ! A43 A(13,15,16) 120.328 117.4806 126.0326 -DE/DX = 0.0 ! ! A44 A(1,19,21) 134.7545 134.6932 133.1168 -DE/DX = 0.0 ! ! A45 A(1,19,23) 109.0195 108.2733 111.0526 -DE/DX = 0.0 ! ! A46 A(21,19,23) 116.2236 117.0335 115.8182 -DE/DX = 0.0 ! ! A47 A(2,20,22) 134.7657 134.6932 133.1129 -DE/DX = 0.0 ! ! A48 A(2,20,23) 109.0151 108.2733 111.0523 -DE/DX = 0.0 ! ! A49 A(22,20,23) 116.2169 117.0335 115.8154 -DE/DX = 0.0 ! ! A50 A(8,22,20) 55.1768 125.7624 51.9735 -DE/DX = 0.0 ! ! A51 A(19,23,20) 107.9647 107.5007 109.6558 -DE/DX = 0.0 ! ! D1 D(5,1,2,4) 0.0153 50.5595 0.0293 -DE/DX = 0.0 ! ! D2 D(5,1,2,18) 101.5892 -82.3764 121.409 -DE/DX = 0.0 ! ! D3 D(5,1,2,20) -106.7061 97.5819 -121.5646 -DE/DX = 0.0 ! ! D4 D(17,1,2,4) -101.5086 132.9359 -121.3455 -DE/DX = 0.0 ! ! D5 D(17,1,2,18) 0.0653 0.0 0.0342 -DE/DX = 0.0 ! ! D6 D(17,1,2,20) 151.77 179.9583 117.0606 -DE/DX = 0.0 ! ! D7 D(19,1,2,4) 106.7417 -47.0224 121.6419 -DE/DX = 0.0 ! ! D8 D(19,1,2,18) -151.6844 -179.9583 -116.9784 -DE/DX = 0.0 ! ! D9 D(19,1,2,20) 0.0203 0.0 0.048 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -63.4276 -86.5663 -60.9748 -DE/DX = 0.0 ! ! D11 D(2,1,5,11) 179.1627 157.8992 177.9721 -DE/DX = 0.0 ! ! D12 D(2,1,5,13) 57.5076 36.6184 54.458 -DE/DX = 0.0 ! ! D13 D(17,1,5,6) 64.2563 150.031 61.4655 -DE/DX = 0.0 ! ! D14 D(17,1,5,11) -53.1534 34.4964 -59.5875 -DE/DX = 0.0 ! ! D15 D(17,1,5,13) -174.8085 -86.7843 176.8984 -DE/DX = 0.0 ! ! D16 D(19,1,5,6) -174.9818 9.7973 -176.8229 -DE/DX = 0.0 ! ! D17 D(19,1,5,11) 67.6085 -105.7373 62.1241 -DE/DX = 0.0 ! ! D18 D(19,1,5,13) -54.0466 132.982 -61.3901 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) 179.0478 179.9897 179.6426 -DE/DX = 0.0 ! ! D20 D(2,1,19,23) -0.3441 -0.006 1.015 -DE/DX = 0.0 ! ! D21 D(5,1,19,21) -68.9517 137.2285 -61.3016 -DE/DX = 0.0 ! ! D22 D(5,1,19,23) 111.6563 -42.7673 120.0709 -DE/DX = 0.0 ! ! D23 D(17,1,19,21) 25.3827 0.0271 60.8542 -DE/DX = 0.0 ! ! D24 D(17,1,19,23) -154.0093 -179.9687 -117.7733 -DE/DX = 0.0 ! ! D25 D(1,2,4,3) 63.4073 1.9254 60.9339 -DE/DX = 0.0 ! ! D26 D(1,2,4,12) -179.1847 113.4823 -178.0064 -DE/DX = 0.0 ! ! D27 D(1,2,4,15) -57.5333 -129.344 -54.4998 -DE/DX = 0.0 ! ! D28 D(18,2,4,3) -64.2819 144.0075 -61.5087 -DE/DX = 0.0 ! ! D29 D(18,2,4,12) 53.1261 -104.4356 59.5509 -DE/DX = 0.0 ! ! D30 D(18,2,4,15) 174.7775 12.7381 -176.9425 -DE/DX = 0.0 ! ! D31 D(20,2,4,3) 174.9654 -52.6138 176.7711 -DE/DX = 0.0 ! ! D32 D(20,2,4,12) -67.6266 58.9431 -62.1692 -DE/DX = 0.0 ! ! D33 D(20,2,4,15) 54.0249 176.1168 61.3374 -DE/DX = 0.0 ! ! D34 D(1,2,20,22) -179.1068 -179.9897 -179.3824 -DE/DX = 0.0 ! ! D35 D(1,2,20,23) 0.3097 0.006 -1.0986 -DE/DX = 0.0 ! ! D36 D(4,2,20,22) 68.8814 -17.7773 61.5716 -DE/DX = 0.0 ! ! D37 D(4,2,20,23) -111.7021 162.2185 -120.1445 -DE/DX = 0.0 ! ! D38 D(18,2,20,22) -25.4822 -0.0271 -60.5885 -DE/DX = 0.0 ! ! D39 D(18,2,20,23) 153.9342 179.9687 117.6953 -DE/DX = 0.0 ! ! D40 D(6,3,4,2) -68.484 -59.7397 -61.2465 -DE/DX = 0.0 ! ! D41 D(6,3,4,12) -169.9196 -179.9661 178.3252 -DE/DX = 0.0 ! ! D42 D(6,3,4,15) 32.1685 0.0387 55.04 -DE/DX = 0.0 ! ! D43 D(7,3,4,2) 55.2664 177.6011 60.2933 -DE/DX = 0.0 ! ! D44 D(7,3,4,12) -46.1692 57.3747 -60.135 -DE/DX = 0.0 ! ! D45 D(7,3,4,15) 155.9189 -122.6205 176.5798 -DE/DX = 0.0 ! ! D46 D(8,3,4,2) 170.7838 62.9208 177.7626 -DE/DX = 0.0 ! ! D47 D(8,3,4,12) 69.3482 -57.3056 57.3344 -DE/DX = 0.0 ! ! D48 D(8,3,4,15) -88.5637 122.6992 -65.9508 -DE/DX = 0.0 ! ! D49 D(4,3,6,5) 0.0613 -0.0512 0.0123 -DE/DX = 0.0 ! ! D50 D(4,3,6,9) 123.8906 122.1112 120.9913 -DE/DX = 0.0 ! ! D51 D(4,3,6,10) -119.7422 -122.2157 -120.1678 -DE/DX = 0.0 ! ! D52 D(7,3,6,5) -123.7632 122.1103 -120.9718 -DE/DX = 0.0 ! ! D53 D(7,3,6,9) 0.0662 -115.7272 0.0072 -DE/DX = 0.0 ! ! D54 D(7,3,6,10) 116.4334 -0.0541 118.8481 -DE/DX = 0.0 ! ! D55 D(8,3,6,5) 119.88 -122.2168 120.1884 -DE/DX = 0.0 ! ! D56 D(8,3,6,9) -116.2906 -0.0544 -118.8326 -DE/DX = 0.0 ! ! D57 D(8,3,6,10) 0.0766 115.6188 0.0083 -DE/DX = 0.0 ! ! D58 D(4,3,8,22) -15.4027 -46.3692 -10.6428 -DE/DX = 0.0 ! ! D59 D(6,3,8,22) -138.9178 80.4225 -131.4935 -DE/DX = 0.0 ! ! D60 D(7,3,8,22) 102.5058 -162.1922 107.9885 -DE/DX = 0.0 ! ! D61 D(2,4,15,13) 65.8775 61.0801 57.2584 -DE/DX = 0.0 ! ! D62 D(2,4,15,16) -104.411 -118.919 -123.0683 -DE/DX = 0.0 ! ! D63 D(3,4,15,13) -33.671 -0.005 -57.6487 -DE/DX = 0.0 ! ! D64 D(3,4,15,16) 156.0404 179.9958 122.0245 -DE/DX = 0.0 ! ! D65 D(12,4,15,13) 169.2379 -179.9999 179.6249 -DE/DX = 0.0 ! ! D66 D(12,4,15,16) -1.0507 0.0009 -0.7018 -DE/DX = 0.0 ! ! D67 D(1,5,6,3) 68.3982 94.6011 61.2363 -DE/DX = 0.0 ! ! D68 D(1,5,6,9) -55.3589 -28.0589 -60.299 -DE/DX = 0.0 ! ! D69 D(1,5,6,10) -170.8751 -142.7395 -177.769 -DE/DX = 0.0 ! ! D70 D(11,5,6,3) 169.8293 -179.969 -178.3408 -DE/DX = 0.0 ! ! D71 D(11,5,6,9) 46.0722 57.371 60.1239 -DE/DX = 0.0 ! ! D72 D(11,5,6,10) -69.4441 -57.3097 -57.3462 -DE/DX = 0.0 ! ! D73 D(13,5,6,3) -32.2647 0.0357 -55.0548 -DE/DX = 0.0 ! ! D74 D(13,5,6,9) -156.0218 -122.6243 -176.5901 -DE/DX = 0.0 ! ! D75 D(13,5,6,10) 88.462 122.695 65.9399 -DE/DX = 0.0 ! ! D76 D(1,5,13,14) 104.4029 90.8292 123.0768 -DE/DX = 0.0 ! ! D77 D(1,5,13,15) -65.8747 -89.1702 -57.2648 -DE/DX = 0.0 ! ! D78 D(6,5,13,14) -156.0262 179.9975 -122.0221 -DE/DX = 0.0 ! ! D79 D(6,5,13,15) 33.6963 -0.0018 57.6363 -DE/DX = 0.0 ! ! D80 D(11,5,13,14) 1.0571 0.0025 0.7031 -DE/DX = 0.0 ! ! D81 D(11,5,13,15) -169.2204 -179.9969 -179.6385 -DE/DX = 0.0 ! ! D82 D(3,8,22,20) 22.6029 -81.5741 32.8426 -DE/DX = 0.0 ! ! D83 D(5,13,15,4) 0.0065 -0.0152 0.0121 -DE/DX = 0.0 ! ! D84 D(5,13,15,16) 170.3355 179.984 -179.6369 -DE/DX = 0.0 ! ! D85 D(14,13,15,4) -170.312 179.9853 179.645 -DE/DX = 0.0 ! ! D86 D(14,13,15,16) 0.0171 -0.0155 -0.004 -DE/DX = 0.0 ! ! D87 D(1,19,23,20) 0.538 0.0097 -1.7626 -DE/DX = 0.0 ! ! D88 D(21,19,23,20) -178.9807 -179.9869 179.3503 -DE/DX = 0.0 ! ! D89 D(2,20,22,8) -38.9855 97.7314 -28.1185 -DE/DX = 0.0 ! ! D90 D(23,20,22,8) 141.6294 -82.2641 153.6607 -DE/DX = 0.0 ! ! D91 D(2,20,23,19) -0.5253 -0.0097 1.7964 -DE/DX = 0.0 ! ! D92 D(22,20,23,19) 179.0129 179.9869 -179.5953 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402403 0.741470 -1.014776 2 6 0 0.406082 -0.666944 -1.029044 3 6 0 -2.300249 -0.734539 -0.697189 4 6 0 -1.256449 -1.336752 0.180259 5 6 0 -1.263635 1.377574 0.208507 6 6 0 -2.304758 0.788426 -0.680669 7 1 0 -2.179994 -1.105666 -1.749667 8 1 0 -3.300040 -1.109535 -0.339426 9 1 0 -2.187986 1.183079 -1.724926 10 1 0 -3.306233 1.149703 -0.313585 11 1 0 -1.109666 2.465900 0.124645 12 1 0 -1.097020 -2.422375 0.074074 13 6 0 -0.880587 0.707869 1.368296 14 1 0 -0.439231 1.255966 2.214531 15 6 0 -0.876957 -0.689278 1.353774 16 1 0 -0.432967 -1.252589 2.188583 17 1 0 0.032714 1.393380 -1.810299 18 1 0 0.040626 -1.304383 -1.838159 19 6 0 1.537121 1.171046 -0.151226 20 6 0 1.542749 -1.108094 -0.173928 21 8 0 1.996388 2.248843 0.191171 22 8 0 2.007105 -2.190133 0.147544 23 8 0 2.196018 0.028097 0.343387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408491 0.000000 3 C 3.095770 2.727440 0.000000 4 C 2.915288 2.162190 1.490670 0.000000 5 C 2.162575 2.915398 2.521086 2.714483 0.000000 6 C 2.728104 3.096469 1.523061 2.521217 1.490525 7 H 3.258950 2.720215 1.122456 2.151965 3.292513 8 H 4.194091 3.795630 1.126143 2.120841 3.260811 9 H 2.722030 3.261292 2.178555 3.293484 2.151840 10 H 3.796354 4.194446 2.170144 3.260055 2.120545 11 H 2.560916 3.666497 3.512222 3.805890 1.102357 12 H 3.666576 2.560806 2.211651 1.102393 3.805975 13 C 2.706699 3.048420 2.891748 2.394405 1.392961 14 H 3.376607 3.864313 3.987934 3.395335 2.172226 15 C 3.048578 2.706383 2.496850 1.392973 2.394376 16 H 3.864663 3.376404 3.476032 2.172227 3.395360 17 H 1.092938 2.234882 3.348100 3.616336 2.399239 18 H 2.234806 1.092957 2.665751 2.399471 3.617020 19 C 1.489241 2.329812 4.319114 3.768683 2.831307 20 C 2.329871 1.489244 3.896407 2.830767 3.768368 21 O 2.503451 3.538334 5.305736 4.841235 3.374487 22 O 3.538410 2.503545 4.624460 3.373442 4.840454 23 O 2.360203 2.360195 4.677695 3.716040 3.715977 6 7 8 9 10 6 C 0.000000 7 H 2.178511 0.000000 8 H 2.170090 1.800916 0.000000 9 H 1.122433 2.288893 2.900405 0.000000 10 H 1.126155 2.901282 2.259394 1.800964 0.000000 11 H 2.211491 4.173096 4.218629 2.495860 2.597947 12 H 3.512480 2.496516 2.597659 4.174435 4.217896 13 C 2.496600 3.833936 3.474626 3.391627 2.984578 14 H 3.475769 4.931778 4.505832 4.310775 3.823921 15 C 2.891572 3.391553 2.985779 3.834437 3.473230 16 H 3.987725 4.310859 3.825102 4.932354 4.504166 17 H 2.665672 3.338411 4.419876 2.232269 3.667165 18 H 3.349695 2.231249 3.666635 3.341706 4.421349 19 C 3.897017 4.642777 5.351131 4.043897 4.846122 20 C 4.319362 4.042497 4.845617 4.644723 5.350681 21 O 4.625232 5.697522 6.293837 4.724009 5.438812 22 O 5.305649 4.723058 5.437888 5.699429 6.292751 23 O 4.678010 4.981544 5.653945 4.983111 5.653705 11 12 13 14 15 11 H 0.000000 12 H 4.888553 0.000000 13 C 2.165599 3.394154 0.000000 14 H 2.506202 4.306325 1.100600 0.000000 15 C 3.394121 2.165568 1.397227 2.171747 0.000000 16 H 4.306381 2.506095 2.171780 2.508697 1.100614 17 H 2.489847 4.403084 3.377501 4.054735 3.895680 18 H 4.403499 2.490136 3.896042 4.817671 3.377684 19 C 2.959431 4.461181 2.892886 3.083826 3.399059 20 C 4.460704 2.959260 3.398342 3.901508 2.892102 21 O 3.114339 5.603852 3.469468 3.318438 4.270868 22 O 5.602983 3.113667 4.269357 4.704529 3.467761 23 O 4.113183 4.113568 3.313310 3.457366 3.313410 16 17 18 19 20 16 H 0.000000 17 H 4.817579 0.000000 18 H 4.054827 2.697919 0.000000 19 C 3.902558 2.250599 3.348581 0.000000 20 C 3.083146 3.348924 2.250460 2.279260 0.000000 21 O 4.706532 2.931504 4.535262 1.220576 3.407068 22 O 3.316441 4.535739 2.931656 3.407004 1.220565 23 O 3.457813 3.343986 3.343705 1.408943 1.409008 21 22 23 21 O 0.000000 22 O 4.439203 0.000000 23 O 2.234890 2.234857 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277458 -0.704527 -1.025922 2 6 0 -0.277272 0.703964 -1.026242 3 6 0 2.401556 0.760885 -0.516763 4 6 0 1.303632 1.357234 0.296273 5 6 0 1.303319 -1.357249 0.297645 6 6 0 2.401812 -0.762175 -0.515293 7 1 0 2.351453 1.142735 -1.571082 8 1 0 3.376467 1.129593 -0.090381 9 1 0 2.353057 -1.146155 -1.568877 10 1 0 3.376265 -1.129799 -0.086902 11 1 0 1.152934 -2.444267 0.192919 12 1 0 1.153773 2.444286 0.190770 13 6 0 0.846317 -0.698009 1.436457 14 1 0 0.349200 -1.253246 2.246338 15 6 0 0.846545 0.699218 1.435774 16 1 0 0.349856 1.255450 2.245253 17 1 0 0.142327 -1.349540 -1.801971 18 1 0 0.141857 1.348378 -1.803169 19 6 0 -1.467330 -1.139529 -0.243094 20 6 0 -1.466729 1.139732 -0.243204 21 8 0 -1.950326 -2.219403 0.057560 22 8 0 -1.948950 2.219800 0.057948 23 8 0 -2.154917 0.000265 0.218657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577560 0.8580399 0.6509213 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45885 -1.44114 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19318 -1.18303 -0.96999 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60025 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52505 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34507 Alpha virt. eigenvalues -- -0.03571 -0.02013 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10659 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206936 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206811 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083446 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083443 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140047 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909917 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909892 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900614 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861288 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861279 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847308 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150323 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847296 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826717 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826739 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678883 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678891 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265269 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265237 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258670 Mulliken atomic charges: 1 1 C -0.206936 2 C -0.206811 3 C -0.140011 4 C -0.083446 5 C -0.083443 6 C -0.140047 7 H 0.090083 8 H 0.099370 9 H 0.090108 10 H 0.099386 11 H 0.138712 12 H 0.138721 13 C -0.150353 14 H 0.152692 15 C -0.150323 16 H 0.152704 17 H 0.173283 18 H 0.173261 19 C 0.321117 20 C 0.321109 21 O -0.265269 22 O -0.265237 23 O -0.258670 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033652 2 C -0.033550 3 C 0.049442 4 C 0.055276 5 C 0.055269 6 C 0.049446 13 C 0.002339 15 C 0.002381 19 C 0.321117 20 C 0.321109 21 O -0.265269 22 O -0.265237 23 O -0.258670 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= -0.0003 Z= -1.9276 Tot= 6.1659 N-N= 4.686161323422D+02 E-N=-8.394359467352D+02 KE=-4.711687698769D+01 1|1|UNPC-CHWS-LAP79|FTS|RAM1|ZDO|C10H10O3|RR1210|01-Nov-2012|0||# opt= (qst3,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C, 0.4024031108,0.7414698281,-1.0147756847|C,0.4060824277,-0.6669439277,- 1.0290440744|C,-2.300249142,-0.7345386969,-0.6971893835|C,-1.256448759 5,-1.3367519741,0.1802590556|C,-1.2636351237,1.377574217,0.2085068528| C,-2.3047577331,0.7884264545,-0.6806693818|H,-2.1799941159,-1.10566628 81,-1.7496673989|H,-3.3000402543,-1.109534728,-0.3394258078|H,-2.18798 61833,1.1830785415,-1.7249255504|H,-3.3062333503,1.1497032,-0.31358543 9|H,-1.1096657067,2.4658995362,0.1246447607|H,-1.097019529,-2.42237530 16,0.0740744435|C,-0.8805867116,0.7078687587,1.3682956868|H,-0.4392305 67,1.2559662975,2.2145311768|C,-0.8769567309,-0.6892781293,1.353773932 2|H,-0.4329667215,-1.2525886521,2.1885830034|H,0.0327143438,1.39338004 16,-1.8102993003|H,0.0406255363,-1.3043832061,-1.8381590019|C,1.537121 1514,1.1710464817,-0.1512257796|C,1.5427493871,-1.108093855,-0.1739277 117|O,1.9963878815,2.2488428565,0.1911709291|O,2.0071050739,-2.1901327 026,0.1475438223|O,2.1960182563,0.0280972083,0.3433865107||Version=EM6 4W-G09RevC.01|State=1-A|HF=-0.0515047|RMSD=9.116e-009|RMSF=3.063e-005| Dipole=-2.2495076,0.0029587,-0.9080236|PG=C01 [X(C10H10O3)]||@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 17:58:23 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1210endoTSopt2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4024031108,0.7414698281,-1.0147756847 C,0,0.4060824277,-0.6669439277,-1.0290440744 C,0,-2.300249142,-0.7345386969,-0.6971893835 C,0,-1.2564487595,-1.3367519741,0.1802590556 C,0,-1.2636351237,1.377574217,0.2085068528 C,0,-2.3047577331,0.7884264545,-0.6806693818 H,0,-2.1799941159,-1.1056662881,-1.7496673989 H,0,-3.3000402543,-1.109534728,-0.3394258078 H,0,-2.1879861833,1.1830785415,-1.7249255504 H,0,-3.3062333503,1.1497032,-0.313585439 H,0,-1.1096657067,2.4658995362,0.1246447607 H,0,-1.097019529,-2.4223753016,0.0740744435 C,0,-0.8805867116,0.7078687587,1.3682956868 H,0,-0.439230567,1.2559662975,2.2145311768 C,0,-0.8769567309,-0.6892781293,1.3537739322 H,0,-0.4329667215,-1.2525886521,2.1885830034 H,0,0.0327143438,1.3933800416,-1.8102993003 H,0,0.0406255363,-1.3043832061,-1.8381590019 C,0,1.5371211514,1.1710464817,-0.1512257796 C,0,1.5427493871,-1.108093855,-0.1739277117 O,0,1.9963878815,2.2488428565,0.1911709291 O,0,2.0071050739,-2.1901327026,0.1475438223 O,0,2.1960182563,0.0280972083,0.3433865107 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.1626 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4892 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.1622 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.093 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.4892 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4907 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.5231 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1225 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1024 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.393 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4905 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.393 calculate D2E/DX2 analytically ! ! R17 R(6,9) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(6,10) 1.1262 calculate D2E/DX2 analytically ! ! R19 R(8,22) 5.4379 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1006 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.3972 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.1006 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(19,23) 1.4089 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.5699 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 126.1536 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 106.997 calculate D2E/DX2 analytically ! ! A4 A(5,1,17) 88.6072 calculate D2E/DX2 analytically ! ! A5 A(5,1,19) 100.0291 calculate D2E/DX2 analytically ! ! A6 A(17,1,19) 120.5134 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 107.5832 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 126.1441 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 107.0008 calculate D2E/DX2 analytically ! ! A10 A(4,2,18) 88.6402 calculate D2E/DX2 analytically ! ! A11 A(4,2,20) 100.0183 calculate D2E/DX2 analytically ! ! A12 A(18,2,20) 120.4989 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 113.5564 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 110.0803 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 107.4656 calculate D2E/DX2 analytically ! ! A16 A(6,3,7) 109.9442 calculate D2E/DX2 analytically ! ! A17 A(6,3,8) 109.0805 calculate D2E/DX2 analytically ! ! A18 A(7,3,8) 106.4333 calculate D2E/DX2 analytically ! ! A19 A(2,4,3) 94.821 calculate D2E/DX2 analytically ! ! A20 A(2,4,12) 98.0477 calculate D2E/DX2 analytically ! ! A21 A(2,4,15) 96.7601 calculate D2E/DX2 analytically ! ! A22 A(3,4,12) 116.2579 calculate D2E/DX2 analytically ! ! A23 A(3,4,15) 119.9256 calculate D2E/DX2 analytically ! ! A24 A(12,4,15) 119.9663 calculate D2E/DX2 analytically ! ! A25 A(1,5,6) 94.842 calculate D2E/DX2 analytically ! ! A26 A(1,5,11) 98.0341 calculate D2E/DX2 analytically ! ! A27 A(1,5,13) 96.7597 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 116.2576 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 119.9165 calculate D2E/DX2 analytically ! ! A30 A(11,5,13) 119.9729 calculate D2E/DX2 analytically ! ! A31 A(3,6,5) 113.5557 calculate D2E/DX2 analytically ! ! A32 A(3,6,9) 109.9489 calculate D2E/DX2 analytically ! ! A33 A(3,6,10) 109.084 calculate D2E/DX2 analytically ! ! A34 A(5,6,9) 110.0817 calculate D2E/DX2 analytically ! ! A35 A(5,6,10) 107.452 calculate D2E/DX2 analytically ! ! A36 A(9,6,10) 106.4381 calculate D2E/DX2 analytically ! ! A37 A(3,8,22) 39.481 calculate D2E/DX2 analytically ! ! A38 A(5,13,14) 120.7322 calculate D2E/DX2 analytically ! ! A39 A(5,13,15) 118.217 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 120.326 calculate D2E/DX2 analytically ! ! A41 A(4,15,13) 118.2185 calculate D2E/DX2 analytically ! ! A42 A(4,15,16) 120.7303 calculate D2E/DX2 analytically ! ! A43 A(13,15,16) 120.328 calculate D2E/DX2 analytically ! ! A44 A(1,19,21) 134.7545 calculate D2E/DX2 analytically ! ! A45 A(1,19,23) 109.0195 calculate D2E/DX2 analytically ! ! A46 A(21,19,23) 116.2236 calculate D2E/DX2 analytically ! ! A47 A(2,20,22) 134.7657 calculate D2E/DX2 analytically ! ! A48 A(2,20,23) 109.0151 calculate D2E/DX2 analytically ! ! A49 A(22,20,23) 116.2169 calculate D2E/DX2 analytically ! ! A50 A(8,22,20) 55.1768 calculate D2E/DX2 analytically ! ! A51 A(19,23,20) 107.9647 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,4) 0.0153 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,18) 101.5892 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,20) -106.7061 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,4) -101.5086 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,18) 0.0653 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,20) 151.77 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,4) 106.7417 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,18) -151.6844 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,20) 0.0203 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) -63.4276 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,11) 179.1627 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,13) 57.5076 calculate D2E/DX2 analytically ! ! D13 D(17,1,5,6) 64.2563 calculate D2E/DX2 analytically ! ! D14 D(17,1,5,11) -53.1534 calculate D2E/DX2 analytically ! ! D15 D(17,1,5,13) -174.8085 calculate D2E/DX2 analytically ! ! D16 D(19,1,5,6) -174.9818 calculate D2E/DX2 analytically ! ! D17 D(19,1,5,11) 67.6085 calculate D2E/DX2 analytically ! ! D18 D(19,1,5,13) -54.0466 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) 179.0478 calculate D2E/DX2 analytically ! ! D20 D(2,1,19,23) -0.3441 calculate D2E/DX2 analytically ! ! D21 D(5,1,19,21) -68.9517 calculate D2E/DX2 analytically ! ! D22 D(5,1,19,23) 111.6563 calculate D2E/DX2 analytically ! ! D23 D(17,1,19,21) 25.3827 calculate D2E/DX2 analytically ! ! D24 D(17,1,19,23) -154.0093 calculate D2E/DX2 analytically ! ! D25 D(1,2,4,3) 63.4073 calculate D2E/DX2 analytically ! ! D26 D(1,2,4,12) -179.1847 calculate D2E/DX2 analytically ! ! D27 D(1,2,4,15) -57.5333 calculate D2E/DX2 analytically ! ! D28 D(18,2,4,3) -64.2819 calculate D2E/DX2 analytically ! ! D29 D(18,2,4,12) 53.1261 calculate D2E/DX2 analytically ! ! D30 D(18,2,4,15) 174.7775 calculate D2E/DX2 analytically ! ! D31 D(20,2,4,3) 174.9654 calculate D2E/DX2 analytically ! ! D32 D(20,2,4,12) -67.6266 calculate D2E/DX2 analytically ! ! D33 D(20,2,4,15) 54.0249 calculate D2E/DX2 analytically ! ! D34 D(1,2,20,22) -179.1068 calculate D2E/DX2 analytically ! ! D35 D(1,2,20,23) 0.3097 calculate D2E/DX2 analytically ! ! D36 D(4,2,20,22) 68.8814 calculate D2E/DX2 analytically ! ! D37 D(4,2,20,23) -111.7021 calculate D2E/DX2 analytically ! ! D38 D(18,2,20,22) -25.4822 calculate D2E/DX2 analytically ! ! D39 D(18,2,20,23) 153.9342 calculate D2E/DX2 analytically ! ! D40 D(6,3,4,2) -68.484 calculate D2E/DX2 analytically ! ! D41 D(6,3,4,12) -169.9196 calculate D2E/DX2 analytically ! ! D42 D(6,3,4,15) 32.1685 calculate D2E/DX2 analytically ! ! D43 D(7,3,4,2) 55.2664 calculate D2E/DX2 analytically ! ! D44 D(7,3,4,12) -46.1692 calculate D2E/DX2 analytically ! ! D45 D(7,3,4,15) 155.9189 calculate D2E/DX2 analytically ! ! D46 D(8,3,4,2) 170.7838 calculate D2E/DX2 analytically ! ! D47 D(8,3,4,12) 69.3482 calculate D2E/DX2 analytically ! ! D48 D(8,3,4,15) -88.5637 calculate D2E/DX2 analytically ! ! D49 D(4,3,6,5) 0.0613 calculate D2E/DX2 analytically ! ! D50 D(4,3,6,9) 123.8906 calculate D2E/DX2 analytically ! ! D51 D(4,3,6,10) -119.7422 calculate D2E/DX2 analytically ! ! D52 D(7,3,6,5) -123.7632 calculate D2E/DX2 analytically ! ! D53 D(7,3,6,9) 0.0662 calculate D2E/DX2 analytically ! ! D54 D(7,3,6,10) 116.4334 calculate D2E/DX2 analytically ! ! D55 D(8,3,6,5) 119.88 calculate D2E/DX2 analytically ! ! D56 D(8,3,6,9) -116.2906 calculate D2E/DX2 analytically ! ! D57 D(8,3,6,10) 0.0766 calculate D2E/DX2 analytically ! ! D58 D(4,3,8,22) -15.4027 calculate D2E/DX2 analytically ! ! D59 D(6,3,8,22) -138.9178 calculate D2E/DX2 analytically ! ! D60 D(7,3,8,22) 102.5058 calculate D2E/DX2 analytically ! ! D61 D(2,4,15,13) 65.8775 calculate D2E/DX2 analytically ! ! D62 D(2,4,15,16) -104.411 calculate D2E/DX2 analytically ! ! D63 D(3,4,15,13) -33.671 calculate D2E/DX2 analytically ! ! D64 D(3,4,15,16) 156.0404 calculate D2E/DX2 analytically ! ! D65 D(12,4,15,13) 169.2379 calculate D2E/DX2 analytically ! ! D66 D(12,4,15,16) -1.0507 calculate D2E/DX2 analytically ! ! D67 D(1,5,6,3) 68.3982 calculate D2E/DX2 analytically ! ! D68 D(1,5,6,9) -55.3589 calculate D2E/DX2 analytically ! ! D69 D(1,5,6,10) -170.8751 calculate D2E/DX2 analytically ! ! D70 D(11,5,6,3) 169.8293 calculate D2E/DX2 analytically ! ! D71 D(11,5,6,9) 46.0722 calculate D2E/DX2 analytically ! ! D72 D(11,5,6,10) -69.4441 calculate D2E/DX2 analytically ! ! D73 D(13,5,6,3) -32.2647 calculate D2E/DX2 analytically ! ! D74 D(13,5,6,9) -156.0218 calculate D2E/DX2 analytically ! ! D75 D(13,5,6,10) 88.462 calculate D2E/DX2 analytically ! ! D76 D(1,5,13,14) 104.4029 calculate D2E/DX2 analytically ! ! D77 D(1,5,13,15) -65.8747 calculate D2E/DX2 analytically ! ! D78 D(6,5,13,14) -156.0262 calculate D2E/DX2 analytically ! ! D79 D(6,5,13,15) 33.6963 calculate D2E/DX2 analytically ! ! D80 D(11,5,13,14) 1.0571 calculate D2E/DX2 analytically ! ! D81 D(11,5,13,15) -169.2204 calculate D2E/DX2 analytically ! ! D82 D(3,8,22,20) 22.6029 calculate D2E/DX2 analytically ! ! D83 D(5,13,15,4) 0.0065 calculate D2E/DX2 analytically ! ! D84 D(5,13,15,16) 170.3355 calculate D2E/DX2 analytically ! ! D85 D(14,13,15,4) -170.312 calculate D2E/DX2 analytically ! ! D86 D(14,13,15,16) 0.0171 calculate D2E/DX2 analytically ! ! D87 D(1,19,23,20) 0.538 calculate D2E/DX2 analytically ! ! D88 D(21,19,23,20) -178.9807 calculate D2E/DX2 analytically ! ! D89 D(2,20,22,8) -38.9855 calculate D2E/DX2 analytically ! ! D90 D(23,20,22,8) 141.6294 calculate D2E/DX2 analytically ! ! D91 D(2,20,23,19) -0.5253 calculate D2E/DX2 analytically ! ! D92 D(22,20,23,19) 179.0129 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 0.402403 0.741470 -1.014776 2 6 0 0.406082 -0.666944 -1.029044 3 6 0 -2.300249 -0.734539 -0.697189 4 6 0 -1.256449 -1.336752 0.180259 5 6 0 -1.263635 1.377574 0.208507 6 6 0 -2.304758 0.788426 -0.680669 7 1 0 -2.179994 -1.105666 -1.749667 8 1 0 -3.300040 -1.109535 -0.339426 9 1 0 -2.187986 1.183079 -1.724926 10 1 0 -3.306233 1.149703 -0.313585 11 1 0 -1.109666 2.465900 0.124645 12 1 0 -1.097020 -2.422375 0.074074 13 6 0 -0.880587 0.707869 1.368296 14 1 0 -0.439231 1.255966 2.214531 15 6 0 -0.876957 -0.689278 1.353774 16 1 0 -0.432967 -1.252589 2.188583 17 1 0 0.032714 1.393380 -1.810299 18 1 0 0.040626 -1.304383 -1.838159 19 6 0 1.537121 1.171046 -0.151226 20 6 0 1.542749 -1.108094 -0.173928 21 8 0 1.996388 2.248843 0.191171 22 8 0 2.007105 -2.190133 0.147544 23 8 0 2.196018 0.028097 0.343387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408491 0.000000 3 C 3.095770 2.727440 0.000000 4 C 2.915288 2.162190 1.490670 0.000000 5 C 2.162575 2.915398 2.521086 2.714483 0.000000 6 C 2.728104 3.096469 1.523061 2.521217 1.490525 7 H 3.258950 2.720215 1.122456 2.151965 3.292513 8 H 4.194091 3.795630 1.126143 2.120841 3.260811 9 H 2.722030 3.261292 2.178555 3.293484 2.151840 10 H 3.796354 4.194446 2.170144 3.260055 2.120545 11 H 2.560916 3.666497 3.512222 3.805890 1.102357 12 H 3.666576 2.560806 2.211651 1.102393 3.805975 13 C 2.706699 3.048420 2.891748 2.394405 1.392961 14 H 3.376607 3.864313 3.987934 3.395335 2.172226 15 C 3.048578 2.706383 2.496850 1.392973 2.394376 16 H 3.864663 3.376404 3.476032 2.172227 3.395360 17 H 1.092938 2.234882 3.348100 3.616336 2.399239 18 H 2.234806 1.092957 2.665751 2.399471 3.617020 19 C 1.489241 2.329812 4.319114 3.768683 2.831307 20 C 2.329871 1.489244 3.896407 2.830767 3.768368 21 O 2.503451 3.538334 5.305736 4.841235 3.374487 22 O 3.538410 2.503545 4.624460 3.373442 4.840454 23 O 2.360203 2.360195 4.677695 3.716040 3.715977 6 7 8 9 10 6 C 0.000000 7 H 2.178511 0.000000 8 H 2.170090 1.800916 0.000000 9 H 1.122433 2.288893 2.900405 0.000000 10 H 1.126155 2.901282 2.259394 1.800964 0.000000 11 H 2.211491 4.173096 4.218629 2.495860 2.597947 12 H 3.512480 2.496516 2.597659 4.174435 4.217896 13 C 2.496600 3.833936 3.474626 3.391627 2.984578 14 H 3.475769 4.931778 4.505832 4.310775 3.823921 15 C 2.891572 3.391553 2.985779 3.834437 3.473230 16 H 3.987725 4.310859 3.825102 4.932354 4.504166 17 H 2.665672 3.338411 4.419876 2.232269 3.667165 18 H 3.349695 2.231249 3.666635 3.341706 4.421349 19 C 3.897017 4.642777 5.351131 4.043897 4.846122 20 C 4.319362 4.042497 4.845617 4.644723 5.350681 21 O 4.625232 5.697522 6.293837 4.724009 5.438812 22 O 5.305649 4.723058 5.437888 5.699429 6.292751 23 O 4.678010 4.981544 5.653945 4.983111 5.653705 11 12 13 14 15 11 H 0.000000 12 H 4.888553 0.000000 13 C 2.165599 3.394154 0.000000 14 H 2.506202 4.306325 1.100600 0.000000 15 C 3.394121 2.165568 1.397227 2.171747 0.000000 16 H 4.306381 2.506095 2.171780 2.508697 1.100614 17 H 2.489847 4.403084 3.377501 4.054735 3.895680 18 H 4.403499 2.490136 3.896042 4.817671 3.377684 19 C 2.959431 4.461181 2.892886 3.083826 3.399059 20 C 4.460704 2.959260 3.398342 3.901508 2.892102 21 O 3.114339 5.603852 3.469468 3.318438 4.270868 22 O 5.602983 3.113667 4.269357 4.704529 3.467761 23 O 4.113183 4.113568 3.313310 3.457366 3.313410 16 17 18 19 20 16 H 0.000000 17 H 4.817579 0.000000 18 H 4.054827 2.697919 0.000000 19 C 3.902558 2.250599 3.348581 0.000000 20 C 3.083146 3.348924 2.250460 2.279260 0.000000 21 O 4.706532 2.931504 4.535262 1.220576 3.407068 22 O 3.316441 4.535739 2.931656 3.407004 1.220565 23 O 3.457813 3.343986 3.343705 1.408943 1.409008 21 22 23 21 O 0.000000 22 O 4.439203 0.000000 23 O 2.234890 2.234857 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277458 -0.704527 -1.025922 2 6 0 -0.277272 0.703964 -1.026242 3 6 0 2.401556 0.760885 -0.516763 4 6 0 1.303632 1.357234 0.296273 5 6 0 1.303319 -1.357249 0.297645 6 6 0 2.401812 -0.762175 -0.515293 7 1 0 2.351453 1.142735 -1.571082 8 1 0 3.376467 1.129593 -0.090381 9 1 0 2.353057 -1.146155 -1.568877 10 1 0 3.376265 -1.129799 -0.086902 11 1 0 1.152934 -2.444267 0.192919 12 1 0 1.153773 2.444286 0.190770 13 6 0 0.846317 -0.698009 1.436457 14 1 0 0.349200 -1.253246 2.246338 15 6 0 0.846545 0.699218 1.435774 16 1 0 0.349856 1.255450 2.245253 17 1 0 0.142327 -1.349540 -1.801971 18 1 0 0.141857 1.348378 -1.803169 19 6 0 -1.467330 -1.139529 -0.243094 20 6 0 -1.466729 1.139732 -0.243204 21 8 0 -1.950326 -2.219403 0.057560 22 8 0 -1.948950 2.219800 0.057948 23 8 0 -2.154917 0.000265 0.218657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577560 0.8580399 0.6509213 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6161323422 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1210endoTSopt2.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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515046847577E-01 A.U. after 2 cycles Convg = 0.1635D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-09 Max=6.54D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45885 -1.44114 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19318 -1.18303 -0.96999 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60025 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52505 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34507 Alpha virt. eigenvalues -- -0.03571 -0.02013 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10659 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206936 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206811 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083446 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083443 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140047 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909917 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909892 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900614 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861288 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861279 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847308 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150323 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847296 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826717 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826739 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678883 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678891 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265269 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265237 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258670 Mulliken atomic charges: 1 1 C -0.206936 2 C -0.206811 3 C -0.140011 4 C -0.083446 5 C -0.083443 6 C -0.140047 7 H 0.090083 8 H 0.099370 9 H 0.090108 10 H 0.099386 11 H 0.138712 12 H 0.138721 13 C -0.150353 14 H 0.152692 15 C -0.150323 16 H 0.152704 17 H 0.173283 18 H 0.173261 19 C 0.321117 20 C 0.321109 21 O -0.265269 22 O -0.265237 23 O -0.258670 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033652 2 C -0.033550 3 C 0.049442 4 C 0.055275 5 C 0.055269 6 C 0.049446 13 C 0.002339 15 C 0.002381 19 C 0.321117 20 C 0.321109 21 O -0.265269 22 O -0.265237 23 O -0.258670 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.150926 2 C -0.150394 3 C -0.041742 4 C -0.066833 5 C -0.066402 6 C -0.041917 7 H 0.036036 8 H 0.050480 9 H 0.036094 10 H 0.050495 11 H 0.098134 12 H 0.098188 13 C -0.189038 14 H 0.147438 15 C -0.188863 16 H 0.147449 17 H 0.116826 18 H 0.116776 19 C 1.115191 20 C 1.114866 21 O -0.711131 22 O -0.710956 23 O -0.809769 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034100 2 C -0.033619 3 C 0.044773 4 C 0.031355 5 C 0.031732 6 C 0.044671 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.041601 14 H 0.000000 15 C -0.041414 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 1.115191 20 C 1.114866 21 O -0.711131 22 O -0.710956 23 O -0.809769 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= -0.0003 Z= -1.9276 Tot= 6.1659 N-N= 4.686161323422D+02 E-N=-8.394359467526D+02 KE=-4.711687698746D+01 Exact polarizability: 98.585 0.014 121.597 0.852 0.003 82.629 Approx polarizability: 66.322 0.019 116.030 0.820 0.008 72.225 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 --- -806.3465 -1.6863 -0.2649 -0.0104 0.3781 1.9347 Low frequencies --- 2.4359 62.5325 111.7260 ****** 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 -- -806.3465 62.5325 111.7260 Red. masses -- 6.7027 4.3383 6.8008 Frc consts -- 2.5677 0.0100 0.0500 IR Inten -- 71.5874 1.5342 3.4348 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 0.23 0.02 0.06 -0.03 0.01 0.00 0.17 2 6 0.23 0.12 0.23 -0.02 0.06 0.03 0.01 0.00 0.17 3 6 0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 4 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 0.13 0.00 0.05 5 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 0.13 0.00 0.05 6 6 0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 7 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 8 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 9 1 0.08 0.01 -0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 10 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 11 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 0.12 0.00 0.07 12 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 0.11 0.00 0.06 13 6 -0.02 0.09 0.06 -0.06 0.16 0.06 0.27 0.00 0.11 14 1 0.22 -0.05 0.10 -0.11 0.27 0.09 0.38 0.00 0.17 15 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 0.27 0.00 0.11 16 1 0.22 0.05 0.10 0.11 0.27 -0.09 0.37 0.00 0.17 17 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 0.04 0.00 0.18 18 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 19 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 20 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 21 8 -0.01 0.00 0.00 0.03 -0.06 -0.19 -0.21 0.01 -0.15 22 8 -0.01 0.00 0.00 -0.03 -0.06 0.19 -0.20 -0.01 -0.15 23 8 0.02 0.00 -0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 4 5 6 A A A Frequencies -- 113.6280 166.4238 188.3803 Red. masses -- 7.1817 15.5203 2.2305 Frc consts -- 0.0546 0.2533 0.0466 IR Inten -- 0.2357 0.9928 0.4125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 2 6 0.02 -0.18 -0.06 0.00 0.00 -0.02 0.01 -0.02 0.00 3 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 4 6 -0.12 0.07 -0.06 -0.02 0.00 0.00 0.09 0.05 0.03 5 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.03 6 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 7 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 8 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 9 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 10 1 0.07 0.16 -0.11 -0.01 0.00 0.04 -0.11 -0.24 -0.37 11 1 0.23 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 12 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 13 6 0.07 0.08 0.03 -0.05 0.00 -0.01 -0.02 0.08 0.00 14 1 0.14 0.07 0.07 -0.07 0.00 -0.03 0.00 0.09 0.02 15 6 -0.08 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 16 1 -0.16 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 17 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 18 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 19 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 20 6 0.12 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 21 8 -0.31 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 22 8 0.32 -0.02 0.16 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 23 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.7710 241.5299 340.3283 Red. masses -- 4.0749 3.2091 3.0433 Frc consts -- 0.1181 0.1103 0.2077 IR Inten -- 4.6976 0.6197 0.4184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.07 0.00 -0.07 0.01 0.09 0.00 0.14 2 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 0.09 0.00 0.14 3 6 0.22 0.00 0.07 -0.02 0.07 -0.06 -0.07 0.00 -0.11 4 6 0.10 0.00 -0.09 0.16 0.08 0.15 0.08 0.03 0.07 5 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 0.08 -0.03 0.07 6 6 0.22 0.00 0.07 0.02 0.07 0.06 -0.07 0.00 -0.11 7 1 0.36 0.00 0.06 -0.29 -0.01 -0.08 -0.28 -0.01 -0.11 8 1 0.15 0.01 0.22 0.08 0.13 -0.35 0.03 0.00 -0.34 9 1 0.36 0.00 0.06 0.28 -0.01 0.08 -0.28 0.01 -0.11 10 1 0.15 -0.01 0.21 -0.09 0.13 0.35 0.03 0.00 -0.33 11 1 0.13 0.00 -0.11 -0.16 0.08 -0.20 0.21 -0.06 0.15 12 1 0.14 0.01 -0.11 0.16 0.08 0.20 0.21 0.06 0.15 13 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 -0.15 0.00 -0.05 14 1 -0.25 0.00 -0.26 -0.23 0.00 -0.17 -0.31 0.00 -0.14 15 6 -0.09 0.00 -0.17 0.12 0.02 0.08 -0.15 0.00 -0.05 16 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 -0.01 -0.14 17 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 0.07 0.00 0.13 18 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 0.07 0.00 0.13 19 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 0.04 0.00 0.06 20 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 0.04 0.00 0.06 21 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 0.03 -0.02 -0.04 22 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 0.03 0.02 -0.04 23 8 -0.07 0.00 0.02 0.00 -0.03 0.00 -0.03 0.00 -0.03 10 11 12 A A A Frequencies -- 392.2965 447.5112 492.2804 Red. masses -- 10.8392 7.7038 2.1130 Frc consts -- 0.9828 0.9090 0.3017 IR Inten -- 18.4981 0.2213 0.3113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 2 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 3 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 4 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 5 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 6 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 7 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 8 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 9 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 10 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 11 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 12 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 13 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 14 1 0.07 0.00 -0.01 0.11 -0.06 0.02 0.53 -0.06 0.26 15 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 16 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 17 1 -0.20 -0.01 0.11 0.08 -0.18 0.37 -0.03 0.05 -0.07 18 1 -0.20 0.01 0.11 -0.09 -0.19 -0.37 0.03 0.05 0.07 19 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 20 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 21 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 22 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 23 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.6635 583.1953 600.5760 Red. masses -- 6.4148 5.5394 5.4342 Frc consts -- 1.1419 1.1100 1.1548 IR Inten -- 11.8664 0.8294 0.7988 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.13 -0.01 0.06 0.05 0.02 0.04 0.01 0.05 2 6 -0.19 0.13 0.01 -0.06 0.05 -0.02 0.04 -0.01 0.05 3 6 -0.06 -0.09 0.06 0.18 0.20 -0.12 -0.15 0.03 0.11 4 6 -0.04 0.02 0.04 0.09 -0.06 -0.12 -0.05 0.31 -0.02 5 6 0.04 0.02 -0.04 -0.09 -0.06 0.12 -0.05 -0.31 -0.02 6 6 0.06 -0.09 -0.06 -0.18 0.20 0.12 -0.15 -0.03 0.11 7 1 -0.05 -0.05 0.07 0.28 0.17 -0.12 0.11 -0.03 0.08 8 1 -0.08 -0.10 0.12 0.19 0.14 -0.08 -0.16 -0.13 0.28 9 1 0.05 -0.05 -0.07 -0.28 0.17 0.12 0.11 0.03 0.08 10 1 0.08 -0.10 -0.12 -0.19 0.14 0.09 -0.16 0.13 0.28 11 1 -0.03 0.02 0.02 0.06 -0.06 -0.06 -0.07 -0.30 0.00 12 1 0.03 0.02 -0.02 -0.06 -0.06 0.06 -0.07 0.30 0.00 13 6 0.01 0.06 -0.06 -0.10 -0.18 0.17 0.11 -0.02 -0.19 14 1 -0.05 0.02 -0.12 -0.09 -0.04 0.26 0.15 0.19 -0.01 15 6 -0.01 0.06 0.06 0.10 -0.18 -0.17 0.11 0.02 -0.19 16 1 0.05 0.02 0.12 0.09 -0.04 -0.26 0.15 -0.19 0.00 17 1 0.32 0.33 -0.11 0.12 0.09 0.01 0.06 0.00 0.06 18 1 -0.32 0.33 0.11 -0.12 0.09 -0.01 0.06 0.00 0.06 19 6 0.23 -0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 0.08 20 6 -0.23 -0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 0.08 21 8 -0.19 0.09 0.09 -0.05 0.03 0.02 -0.02 0.01 -0.02 22 8 0.19 0.09 -0.09 0.05 0.03 -0.02 -0.02 -0.01 -0.02 23 8 0.00 -0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8535 698.3365 732.3494 Red. masses -- 7.2716 12.1316 5.9008 Frc consts -- 1.9686 3.4858 1.8646 IR Inten -- 6.6212 1.4031 5.9320 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 2 6 0.05 0.03 0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 3 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 4 6 0.03 0.11 0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 5 6 0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 0.01 0.02 6 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 7 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 8 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 9 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 10 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 11 1 0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 12 1 0.21 0.15 0.18 0.00 0.02 0.02 0.15 0.05 0.12 13 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 14 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 15 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 16 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 17 1 0.31 0.09 0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 18 1 0.31 -0.09 0.15 -0.01 0.25 0.14 0.41 0.19 0.20 19 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 20 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 21 8 0.05 -0.06 0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 22 8 0.05 0.06 0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 23 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 773.3336 800.4194 801.7706 Red. masses -- 6.3603 1.2571 1.1399 Frc consts -- 2.2411 0.4745 0.4317 IR Inten -- 2.2973 1.6113 61.9117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 2 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.02 3 6 -0.02 -0.01 0.00 0.05 0.00 0.08 -0.01 -0.01 -0.02 4 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.01 5 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 6 6 0.02 -0.01 0.00 0.05 0.00 0.08 -0.01 0.01 -0.02 7 1 0.03 0.00 0.01 -0.35 -0.25 -0.02 0.14 0.09 0.01 8 1 -0.04 -0.01 0.06 0.11 0.23 -0.33 -0.03 -0.08 0.13 9 1 -0.03 0.00 -0.01 -0.35 0.25 -0.02 0.14 -0.09 0.01 10 1 0.04 -0.01 -0.06 0.11 -0.24 -0.33 -0.03 0.08 0.13 11 1 -0.13 0.05 -0.12 0.08 -0.05 0.04 0.39 -0.08 0.27 12 1 0.13 0.05 0.12 0.08 0.05 0.04 0.39 0.08 0.26 13 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 14 1 -0.04 -0.03 -0.01 0.13 0.01 0.07 0.40 -0.06 0.22 15 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 16 1 0.04 -0.03 0.01 0.13 -0.01 0.07 0.40 0.06 0.22 17 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.05 18 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.05 19 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6896 895.8420 974.0156 Red. masses -- 1.5253 1.1395 1.5990 Frc consts -- 0.6954 0.5388 0.8938 IR Inten -- 1.6595 15.7105 0.2024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 2 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 3 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 4 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 5 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 6 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 7 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 8 1 0.15 0.02 -0.20 0.01 0.11 -0.09 0.12 0.03 -0.14 9 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 10 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 11 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 12 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.31 -0.01 0.14 13 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 14 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 15 6 0.01 0.04 0.08 -0.05 0.01 -0.03 -0.10 0.04 0.03 16 1 -0.18 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 17 1 0.01 0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 18 1 -0.02 0.06 -0.01 0.35 0.09 0.31 -0.30 -0.15 -0.31 19 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 20 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 980.7696 982.8708 995.1828 Red. masses -- 1.3122 1.4252 1.8970 Frc consts -- 0.7437 0.8112 1.1069 IR Inten -- 1.7853 6.1539 0.0657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 2 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 3 6 -0.01 -0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 4 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 5 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 6 6 -0.01 0.03 0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 7 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 8 1 -0.07 0.16 -0.01 -0.04 0.02 0.06 0.11 -0.13 -0.14 9 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 10 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 11 1 0.38 -0.05 0.23 -0.19 0.03 -0.14 0.26 0.06 0.14 12 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 13 6 0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 14 1 -0.19 0.01 -0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 15 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 16 1 -0.18 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 17 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 18 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.34 -0.15 -0.31 19 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 20 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.6085 1060.4345 1071.3909 Red. masses -- 2.1790 1.6525 1.9838 Frc consts -- 1.4387 1.0949 1.3417 IR Inten -- 1.7729 2.3366 7.1610 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 -0.06 0.03 0.09 2 6 0.03 0.02 -0.05 -0.04 -0.02 0.00 0.06 0.03 -0.09 3 6 0.10 0.14 -0.07 0.01 0.01 0.12 0.02 0.00 0.04 4 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 -0.04 0.01 -0.02 5 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 0.04 0.01 0.02 6 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 -0.03 0.00 -0.04 7 1 0.09 0.17 -0.05 -0.40 0.13 0.16 -0.11 -0.04 0.02 8 1 0.07 0.17 -0.08 0.11 0.08 -0.20 0.09 0.00 -0.15 9 1 0.07 -0.18 -0.04 0.40 0.13 -0.16 0.11 -0.04 -0.02 10 1 0.08 -0.17 -0.08 -0.11 0.07 0.20 -0.09 0.00 0.15 11 1 -0.25 -0.09 0.45 -0.22 0.01 -0.07 -0.04 0.03 -0.04 12 1 -0.25 0.09 0.45 0.21 0.01 0.08 0.04 0.03 0.04 13 6 -0.01 0.02 0.02 -0.05 0.01 0.04 -0.02 0.00 0.00 14 1 -0.08 0.16 0.08 -0.03 0.20 0.18 0.03 -0.02 0.02 15 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 0.02 0.00 0.00 16 1 -0.09 -0.16 0.08 0.03 0.20 -0.17 -0.03 -0.02 -0.02 17 1 0.05 -0.20 0.11 -0.05 0.19 -0.22 -0.56 -0.30 0.08 18 1 0.05 0.19 0.11 0.05 0.19 0.23 0.56 -0.30 -0.08 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.03 0.03 -0.05 20 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.03 0.03 0.05 21 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 0.06 0.00 22 8 -0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 0.06 0.00 23 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 -0.16 0.00 31 32 33 A A A Frequencies -- 1094.0704 1099.5430 1099.6633 Red. masses -- 1.6124 2.3038 1.7811 Frc consts -- 1.1371 1.6411 1.2690 IR Inten -- 5.1807 7.7895 13.9747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.07 0.12 0.01 -0.10 0.04 -0.02 0.00 2 6 -0.11 -0.03 0.07 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 3 6 0.03 0.03 -0.02 -0.02 -0.02 0.01 0.10 -0.01 -0.01 4 6 -0.03 0.00 0.00 0.01 0.00 0.00 -0.10 0.08 -0.03 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 6 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 -0.11 -0.01 0.02 7 1 0.06 -0.05 -0.05 0.00 -0.03 0.00 0.08 -0.25 -0.10 8 1 -0.05 0.19 0.01 0.00 -0.02 -0.03 0.23 -0.18 -0.23 9 1 0.06 0.05 -0.05 0.01 0.04 -0.01 -0.08 -0.25 0.10 10 1 -0.06 -0.19 0.01 0.02 0.03 -0.04 -0.23 -0.18 0.22 11 1 0.03 -0.03 0.16 0.04 0.00 -0.05 -0.04 0.11 -0.16 12 1 0.03 0.03 0.16 0.03 -0.01 -0.06 0.05 0.11 0.16 13 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 14 1 -0.02 0.03 0.01 -0.01 0.00 0.00 0.14 -0.34 -0.19 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 16 1 -0.03 -0.03 0.01 0.00 0.02 -0.01 -0.14 -0.34 0.19 17 1 0.27 0.55 -0.16 0.43 0.42 -0.28 -0.01 0.13 -0.15 18 1 0.27 -0.55 -0.16 0.42 -0.43 -0.29 0.02 0.12 0.14 19 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.02 0.00 20 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 21 8 0.02 0.06 -0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 22 8 0.02 -0.06 -0.02 -0.04 0.06 0.02 0.00 -0.01 0.00 23 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4675 1170.7644 1181.9935 Red. masses -- 1.2125 1.1503 1.2218 Frc consts -- 0.9704 0.9290 1.0057 IR Inten -- 1.6807 1.5624 0.7449 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 4 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 5 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 6 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 7 1 0.26 -0.35 -0.18 0.05 -0.41 -0.09 0.00 -0.11 -0.03 8 1 -0.22 0.36 0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 9 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 10 1 -0.22 -0.36 0.16 0.16 0.50 -0.07 -0.12 -0.14 0.11 11 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 12 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 13 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 14 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 15 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 16 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 17 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 18 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5393 1204.1080 1208.8690 Red. masses -- 1.4145 1.1530 3.0422 Frc consts -- 1.2032 0.9849 2.6194 IR Inten -- 1.1160 34.0776 232.9998 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.05 -0.02 2 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.05 0.02 3 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 4 6 0.03 -0.08 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 5 6 0.03 0.08 0.02 -0.01 0.01 0.02 0.02 0.00 0.00 6 6 -0.02 0.04 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 7 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 0.02 -0.13 -0.04 8 1 -0.13 0.11 0.13 -0.01 -0.01 0.00 0.03 -0.04 -0.01 9 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 -0.02 -0.13 0.04 10 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 -0.03 -0.04 0.01 11 1 -0.14 0.09 0.15 -0.33 0.01 0.46 0.19 0.00 -0.31 12 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 -0.19 0.00 0.31 13 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 0.01 0.00 14 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 -0.02 0.15 0.08 15 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 0.01 0.00 16 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 0.02 0.15 -0.08 17 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 0.32 0.33 -0.16 18 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 -0.32 0.33 0.16 19 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.12 0.14 0.10 20 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.12 0.14 -0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 40 41 42 A A A Frequencies -- 1240.3908 1306.5383 1335.6698 Red. masses -- 1.1166 2.8454 1.3216 Frc consts -- 1.0122 2.8617 1.3892 IR Inten -- 2.6909 10.9241 0.0573 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 2 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 3 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 4 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 5 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 6 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 7 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 8 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 9 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 10 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 11 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 12 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 13 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 14 1 0.02 -0.04 -0.03 -0.01 0.08 0.04 -0.07 0.39 0.22 15 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 16 1 0.02 0.04 -0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 17 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 18 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 19 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4392 1391.5134 1403.8298 Red. masses -- 8.0543 1.1131 1.4692 Frc consts -- 9.1877 1.2699 1.7059 IR Inten -- 207.6489 2.6469 10.2764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.12 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.02 -0.01 -0.01 0.03 0.05 -0.02 -0.08 0.08 0.06 4 6 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.04 0.00 5 6 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.02 0.04 0.00 6 6 0.02 0.00 -0.01 -0.03 0.05 0.02 -0.08 -0.08 0.06 7 1 -0.15 -0.05 -0.01 -0.43 -0.24 -0.08 0.48 0.11 0.02 8 1 -0.02 -0.08 0.13 -0.07 -0.25 0.41 0.11 0.16 -0.42 9 1 -0.16 0.06 -0.02 0.44 -0.24 0.09 0.48 -0.11 0.02 10 1 -0.02 0.09 0.15 0.07 -0.25 -0.41 0.11 -0.16 -0.41 11 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 0.10 0.04 -0.10 12 1 -0.03 0.01 0.02 0.02 -0.01 -0.01 0.10 -0.04 -0.10 13 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.02 -0.02 14 1 0.00 -0.01 0.01 0.01 -0.04 -0.03 0.01 0.05 0.00 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 -0.02 -0.02 16 1 0.00 0.01 0.01 -0.01 -0.04 0.03 0.01 -0.05 0.00 17 1 -0.23 -0.24 0.18 -0.03 -0.02 0.00 -0.04 -0.02 0.00 18 1 -0.23 0.24 0.18 0.03 -0.02 0.00 -0.04 0.02 0.00 19 6 0.34 -0.22 -0.24 0.00 0.00 0.00 0.02 -0.01 -0.01 20 6 0.34 0.22 -0.24 0.00 0.00 0.00 0.02 0.01 -0.01 21 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.28 0.00 0.19 0.00 0.00 0.00 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1408.0949 1441.3183 1480.0859 Red. masses -- 2.0274 2.3153 5.6579 Frc consts -- 2.3684 2.8339 7.3026 IR Inten -- 1.7475 3.1104 98.1539 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 0.09 0.37 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 0.04 3 6 -0.02 0.21 0.01 0.14 -0.11 -0.11 0.05 0.00 -0.02 4 6 0.02 -0.05 -0.01 -0.07 0.08 0.04 -0.15 -0.06 0.07 5 6 0.02 0.05 -0.01 0.07 0.08 -0.04 -0.15 0.06 0.07 6 6 -0.02 -0.21 0.01 -0.14 -0.11 0.11 0.05 0.00 -0.02 7 1 -0.22 -0.37 -0.15 -0.26 0.35 0.10 0.08 -0.10 -0.05 8 1 0.04 -0.34 0.26 -0.17 0.30 0.19 0.13 -0.16 -0.09 9 1 -0.22 0.37 -0.16 0.26 0.36 -0.10 0.08 0.10 -0.05 10 1 0.04 0.34 0.26 0.17 0.30 -0.19 0.13 0.16 -0.09 11 1 0.17 0.03 -0.15 0.00 0.07 0.05 0.12 0.01 0.11 12 1 0.17 -0.03 -0.15 0.01 0.07 -0.06 0.12 -0.01 0.11 13 6 0.00 0.01 0.00 0.01 -0.05 -0.04 0.04 -0.14 -0.07 14 1 0.00 0.06 0.03 -0.03 0.24 0.13 0.05 -0.06 -0.01 15 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.04 0.14 -0.08 16 1 0.00 -0.07 0.03 0.03 0.24 -0.13 0.05 0.05 -0.01 17 1 0.03 0.01 0.00 0.00 0.01 -0.01 -0.43 0.07 0.01 18 1 0.03 -0.01 0.00 0.00 0.01 0.01 -0.43 -0.07 0.01 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9644 1672.6604 1695.6193 Red. masses -- 4.5373 9.5415 8.4344 Frc consts -- 6.3809 15.7284 14.2877 IR Inten -- 2.8052 13.5975 18.2359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 2 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.00 0.00 3 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 4 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 5 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.14 -0.34 6 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 7 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 8 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 9 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 10 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 11 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 12 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 13 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 14 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 15 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 16 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 17 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 18 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3253 2175.7564 2985.3609 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1659 35.9175 5.7035 IR Inten -- 616.8514 199.7980 0.5090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 2 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 11 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 18 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 19 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 20 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 21 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 22 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.8656 3078.2366 3079.1318 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8239 5.8563 5.8765 IR Inten -- 11.2869 6.3180 2.0367 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 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 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 7 1 0.00 -0.14 0.36 0.04 -0.20 0.58 -0.04 0.17 -0.51 8 1 0.51 0.20 0.21 -0.36 -0.12 -0.18 0.34 0.12 0.17 9 1 0.00 0.14 0.36 0.04 0.18 0.53 0.04 0.19 0.56 10 1 0.51 -0.20 0.21 -0.32 0.11 -0.16 -0.38 0.13 -0.18 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.3955 3165.3983 3179.6838 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3633 6.3609 6.4207 IR Inten -- 49.3805 10.9750 45.6965 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 5 6 -0.01 -0.05 -0.01 -0.01 -0.06 -0.01 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.08 0.59 0.06 0.11 0.75 0.08 -0.02 -0.15 -0.02 12 1 -0.11 0.76 -0.08 0.08 -0.58 0.06 0.02 -0.15 0.02 13 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.04 14 1 -0.06 -0.07 0.10 -0.09 -0.11 0.15 -0.30 -0.34 0.51 15 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 16 1 0.08 -0.09 -0.13 -0.07 0.09 0.12 0.31 -0.35 -0.51 17 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3190.0505 3220.0414 3226.8538 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5162 6.6012 6.6713 IR Inten -- 74.0298 52.8181 86.2080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 12 1 -0.02 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 13 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.30 -0.35 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 15 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 17 1 -0.01 0.02 0.02 -0.27 0.41 0.49 -0.28 0.42 0.50 18 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 -0.27 -0.41 0.49 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.889812103.330062772.59520 X 0.99984 -0.00004 -0.01763 Y 0.00004 1.00000 -0.00001 Z 0.01763 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25776 0.85804 0.65092 1 imaginary frequencies ignored. Zero-point vibrational energy 485713.5 (Joules/Mol) 116.08831 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.97 160.75 163.49 239.45 271.04 (Kelvin) 319.08 347.51 489.66 564.43 643.87 708.28 790.84 839.09 864.09 975.28 1004.75 1053.69 1112.65 1151.62 1153.57 1265.68 1288.92 1401.39 1411.11 1414.13 1431.84 1523.10 1525.73 1541.49 1574.12 1582.00 1582.17 1676.85 1684.47 1700.62 1728.74 1732.44 1739.29 1784.64 1879.81 1921.73 2001.97 2002.07 2019.80 2025.93 2073.73 2129.51 2222.86 2406.58 2439.61 3020.46 3130.42 4295.26 4327.64 4428.89 4430.18 4552.85 4554.30 4574.85 4589.77 4632.92 4642.72 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148857 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144626 Sum of electronic and thermal Free Energies= 0.097353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.496 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.483 27.554 Vibration 1 0.597 1.972 4.376 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.475 Vibration 5 0.633 1.856 2.244 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339296D-68 -68.469421 -157.656669 Total V=0 0.420530D+17 16.623797 38.277707 Vib (Bot) 0.350841D-82 -82.454890 -189.859400 Vib (Bot) 1 0.330133D+01 0.518689 1.194326 Vib (Bot) 2 0.183248D+01 0.263040 0.605673 Vib (Bot) 3 0.180106D+01 0.255529 0.588378 Vib (Bot) 4 0.121232D+01 0.083617 0.192536 Vib (Bot) 5 0.106305D+01 0.026554 0.061143 Vib (Bot) 6 0.891264D+00 -0.049994 -0.115115 Vib (Bot) 7 0.811261D+00 -0.090839 -0.209165 Vib (Bot) 8 0.545492D+00 -0.263211 -0.606066 Vib (Bot) 9 0.456888D+00 -0.340190 -0.783317 Vib (Bot) 10 0.383975D+00 -0.415697 -0.957177 Vib (Bot) 11 0.336141D+00 -0.473478 -1.090224 Vib (Bot) 12 0.285599D+00 -0.544244 -1.253167 Vib (Bot) 13 0.260452D+00 -0.584273 -1.345338 Vib (Bot) 14 0.248480D+00 -0.604708 -1.392392 Vib (V=0) 0.434839D+03 2.638328 6.074976 Vib (V=0) 1 0.383898D+01 0.584216 1.345207 Vib (V=0) 2 0.239947D+01 0.380116 0.875249 Vib (V=0) 3 0.236918D+01 0.374598 0.862544 Vib (V=0) 4 0.181138D+01 0.258010 0.594089 Vib (V=0) 5 0.167477D+01 0.223954 0.515674 Vib (V=0) 6 0.152194D+01 0.182396 0.419983 Vib (V=0) 7 0.145297D+01 0.162256 0.373607 Vib (V=0) 8 0.123997D+01 0.093413 0.215091 Vib (V=0) 9 0.117731D+01 0.070890 0.163231 Vib (V=0) 10 0.113043D+01 0.053242 0.122595 Vib (V=0) 11 0.110249D+01 0.042374 0.097569 Vib (V=0) 12 0.107582D+01 0.031739 0.073082 Vib (V=0) 13 0.106377D+01 0.026847 0.061818 Vib (V=0) 14 0.105834D+01 0.024625 0.056701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103551D+07 6.015153 13.850401 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006042 -0.000016130 0.000022910 2 6 0.000021825 -0.000011615 -0.000018974 3 6 0.000031171 0.000018151 0.000037020 4 6 -0.000109289 -0.000019401 -0.000131580 5 6 -0.000039605 0.000053688 -0.000057112 6 6 -0.000000045 -0.000058474 -0.000006816 7 1 0.000000020 0.000008199 0.000019611 8 1 0.000032591 0.000014277 0.000006359 9 1 -0.000001461 -0.000016040 0.000003330 10 1 0.000019815 -0.000020802 -0.000009455 11 1 0.000000830 0.000008746 -0.000004645 12 1 -0.000005932 0.000018520 -0.000015671 13 6 0.000046063 -0.000017975 0.000052217 14 1 0.000008123 0.000012190 0.000022320 15 6 0.000005912 0.000012201 0.000059582 16 1 0.000009655 -0.000006026 0.000012700 17 1 0.000013427 -0.000010757 0.000002447 18 1 -0.000014804 0.000004438 0.000019422 19 6 -0.000009110 0.000017487 -0.000029108 20 6 0.000022027 0.000042465 0.000004233 21 8 -0.000008527 -0.000021249 0.000017039 22 8 -0.000004998 0.000007324 -0.000003358 23 8 -0.000011648 -0.000019217 -0.000002474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131580 RMS 0.000030628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085291 RMS 0.000015197 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 --- -0.06445 0.00120 0.00366 0.00558 0.00789 Eigenvalues --- 0.00949 0.01134 0.01167 0.01472 0.01728 Eigenvalues --- 0.01836 0.02228 0.02485 0.02541 0.02762 Eigenvalues --- 0.03013 0.03358 0.03434 0.03529 0.03728 Eigenvalues --- 0.03807 0.04010 0.04340 0.04818 0.04915 Eigenvalues --- 0.04966 0.05594 0.06444 0.06779 0.07867 Eigenvalues --- 0.08440 0.09113 0.09433 0.11055 0.11112 Eigenvalues --- 0.11988 0.13259 0.15124 0.15954 0.23567 Eigenvalues --- 0.26103 0.30894 0.31272 0.31687 0.32369 Eigenvalues --- 0.34013 0.34901 0.35173 0.35446 0.36189 Eigenvalues --- 0.36621 0.37148 0.37708 0.38759 0.39347 Eigenvalues --- 0.40285 0.43107 0.49187 0.53571 0.60671 Eigenvalues --- 0.66654 1.10405 1.17906 Eigenvectors required to have negative eigenvalues: R2 R5 D6 R1 D8 1 0.56832 0.54412 0.14870 -0.14530 -0.13664 R21 R16 R13 D24 D63 1 0.12537 -0.12418 -0.12395 -0.11937 0.11468 Angle between quadratic step and forces= 79.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051377 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66166 -0.00002 0.00000 0.00000 0.00000 2.66166 R2 4.08668 -0.00001 0.00000 -0.00036 -0.00036 4.08632 R3 2.06535 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R4 2.81426 -0.00002 0.00000 -0.00002 -0.00002 2.81424 R5 4.08595 0.00001 0.00000 0.00037 0.00037 4.08632 R6 2.06539 -0.00001 0.00000 -0.00005 -0.00005 2.06534 R7 2.81426 0.00000 0.00000 -0.00003 -0.00003 2.81424 R8 2.81696 -0.00008 0.00000 -0.00026 -0.00026 2.81670 R9 2.87817 -0.00006 0.00000 -0.00018 -0.00018 2.87799 R10 2.12113 -0.00002 0.00000 -0.00005 -0.00005 2.12109 R11 2.12810 -0.00002 0.00000 -0.00005 -0.00005 2.12805 R12 2.08322 -0.00002 0.00000 -0.00005 -0.00005 2.08317 R13 2.63234 0.00009 0.00000 0.00015 0.00015 2.63249 R14 2.81668 0.00001 0.00000 0.00001 0.00001 2.81670 R15 2.08315 0.00001 0.00000 0.00002 0.00002 2.08317 R16 2.63232 0.00007 0.00000 0.00017 0.00017 2.63249 R17 2.12109 -0.00001 0.00000 -0.00001 -0.00001 2.12109 R18 2.12812 -0.00003 0.00000 -0.00007 -0.00007 2.12805 R19 10.27612 -0.00001 0.00000 0.00051 0.00051 10.27663 R20 2.07983 0.00003 0.00000 0.00006 0.00006 2.07989 R21 2.64038 0.00001 0.00000 0.00003 0.00003 2.64040 R22 2.07986 0.00002 0.00000 0.00003 0.00003 2.07989 R23 2.30655 -0.00002 0.00000 -0.00002 -0.00002 2.30654 R24 2.66252 0.00000 0.00000 0.00004 0.00004 2.66255 R25 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R26 2.66264 -0.00003 0.00000 -0.00009 -0.00009 2.66255 A1 1.87745 0.00001 0.00000 0.00012 0.00012 1.87757 A2 2.20180 -0.00001 0.00000 -0.00009 -0.00009 2.20170 A3 1.86745 0.00001 0.00000 0.00003 0.00003 1.86748 A4 1.54649 0.00000 0.00000 0.00022 0.00022 1.54671 A5 1.74584 -0.00001 0.00000 -0.00012 -0.00012 1.74572 A6 2.10335 0.00000 0.00000 -0.00007 -0.00007 2.10329 A7 1.87768 0.00000 0.00000 -0.00011 -0.00011 1.87757 A8 2.20163 0.00000 0.00000 0.00007 0.00007 2.20170 A9 1.86752 -0.00001 0.00000 -0.00004 -0.00004 1.86748 A10 1.54706 -0.00001 0.00000 -0.00035 -0.00035 1.54671 A11 1.74565 0.00002 0.00000 0.00007 0.00007 1.74572 A12 2.10310 0.00001 0.00000 0.00019 0.00019 2.10329 A13 1.98193 0.00002 0.00000 0.00006 0.00006 1.98199 A14 1.92126 -0.00001 0.00000 0.00004 0.00004 1.92130 A15 1.87563 -0.00001 0.00000 -0.00017 -0.00017 1.87546 A16 1.91889 -0.00001 0.00000 0.00001 0.00001 1.91890 A17 1.90381 0.00000 0.00000 -0.00004 -0.00004 1.90377 A18 1.85761 0.00001 0.00000 0.00010 0.00010 1.85771 A19 1.65494 0.00000 0.00000 0.00026 0.00026 1.65520 A20 1.71125 0.00000 0.00000 -0.00016 -0.00016 1.71110 A21 1.68878 0.00000 0.00000 -0.00017 -0.00017 1.68861 A22 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A23 2.09310 0.00001 0.00000 -0.00007 -0.00007 2.09303 A24 2.09381 0.00000 0.00000 0.00011 0.00011 2.09392 A25 1.65530 -0.00002 0.00000 -0.00010 -0.00010 1.65520 A26 1.71102 0.00000 0.00000 0.00008 0.00008 1.71110 A27 1.68878 0.00001 0.00000 -0.00016 -0.00016 1.68861 A28 2.02908 0.00001 0.00000 -0.00001 -0.00001 2.02907 A29 2.09294 -0.00001 0.00000 0.00009 0.00009 2.09302 A30 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A31 1.98192 0.00002 0.00000 0.00007 0.00007 1.98199 A32 1.91897 -0.00002 0.00000 -0.00007 -0.00007 1.91890 A33 1.90387 -0.00001 0.00000 -0.00010 -0.00010 1.90377 A34 1.92129 0.00000 0.00000 0.00002 0.00002 1.92130 A35 1.87539 0.00000 0.00000 0.00007 0.00007 1.87546 A36 1.85769 0.00001 0.00000 0.00001 0.00001 1.85771 A37 0.68907 -0.00001 0.00000 0.00000 0.00000 0.68907 A38 2.10717 0.00002 0.00000 -0.00001 -0.00001 2.10716 A39 2.06328 -0.00003 0.00000 -0.00001 -0.00001 2.06326 A40 2.10009 0.00001 0.00000 0.00004 0.00004 2.10013 A41 2.06330 0.00000 0.00000 -0.00004 -0.00004 2.06326 A42 2.10714 0.00001 0.00000 0.00002 0.00002 2.10716 A43 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A44 2.35191 0.00002 0.00000 0.00012 0.00012 2.35203 A45 1.90275 0.00000 0.00000 -0.00003 -0.00003 1.90272 A46 2.02848 -0.00001 0.00000 -0.00009 -0.00009 2.02839 A47 2.35211 0.00000 0.00000 -0.00007 -0.00007 2.35203 A48 1.90267 0.00000 0.00000 0.00005 0.00005 1.90272 A49 2.02837 0.00000 0.00000 0.00002 0.00002 2.02839 A50 0.96302 -0.00001 0.00000 -0.00008 -0.00008 0.96293 A51 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 D1 0.00027 0.00001 0.00000 -0.00027 -0.00027 0.00000 D2 1.77307 -0.00001 0.00000 -0.00078 -0.00078 1.77228 D3 -1.86237 -0.00001 0.00000 -0.00028 -0.00028 -1.86265 D4 -1.77166 0.00001 0.00000 -0.00062 -0.00062 -1.77228 D5 0.00114 -0.00001 0.00000 -0.00114 -0.00114 0.00000 D6 2.64889 -0.00001 0.00000 -0.00064 -0.00064 2.64825 D7 1.86299 0.00001 0.00000 -0.00034 -0.00034 1.86265 D8 -2.64739 -0.00001 0.00000 -0.00086 -0.00086 -2.64825 D9 0.00036 -0.00001 0.00000 -0.00036 -0.00036 0.00000 D10 -1.10702 0.00002 0.00000 0.00028 0.00028 -1.10674 D11 3.12698 0.00001 0.00000 0.00030 0.00030 3.12728 D12 1.00370 0.00001 0.00000 0.00032 0.00032 1.00402 D13 1.12148 0.00001 0.00000 0.00030 0.00030 1.12178 D14 -0.92770 0.00000 0.00000 0.00031 0.00031 -0.92739 D15 -3.05098 0.00000 0.00000 0.00034 0.00034 -3.05064 D16 -3.05401 0.00001 0.00000 0.00026 0.00026 -3.05374 D17 1.17999 0.00000 0.00000 0.00028 0.00028 1.18027 D18 -0.94329 0.00000 0.00000 0.00030 0.00030 -0.94299 D19 3.12497 0.00001 0.00000 0.00080 0.00080 3.12578 D20 -0.00601 0.00000 0.00000 0.00035 0.00035 -0.00566 D21 -1.20343 0.00002 0.00000 0.00090 0.00090 -1.20254 D22 1.94877 0.00001 0.00000 0.00044 0.00044 1.94921 D23 0.44301 0.00001 0.00000 0.00107 0.00107 0.44409 D24 -2.68797 0.00001 0.00000 0.00062 0.00062 -2.68735 D25 1.10667 -0.00001 0.00000 0.00007 0.00007 1.10674 D26 -3.12736 -0.00001 0.00000 0.00009 0.00009 -3.12728 D27 -1.00415 -0.00002 0.00000 0.00012 0.00012 -1.00402 D28 -1.12193 0.00000 0.00000 0.00015 0.00015 -1.12178 D29 0.92722 0.00000 0.00000 0.00016 0.00016 0.92739 D30 3.05044 -0.00001 0.00000 0.00020 0.00020 3.05064 D31 3.05372 -0.00001 0.00000 0.00002 0.00002 3.05374 D32 -1.18031 -0.00002 0.00000 0.00004 0.00004 -1.18027 D33 0.94291 -0.00002 0.00000 0.00007 0.00007 0.94299 D34 -3.12600 0.00000 0.00000 0.00023 0.00023 -3.12578 D35 0.00541 0.00001 0.00000 0.00026 0.00026 0.00566 D36 1.20221 0.00000 0.00000 0.00033 0.00033 1.20254 D37 -1.94957 0.00001 0.00000 0.00036 0.00036 -1.94921 D38 -0.44475 0.00000 0.00000 0.00066 0.00066 -0.44409 D39 2.68666 0.00000 0.00000 0.00069 0.00069 2.68735 D40 -1.19527 0.00001 0.00000 0.00082 0.00082 -1.19446 D41 -2.96566 0.00001 0.00000 0.00086 0.00086 -2.96480 D42 0.56145 0.00000 0.00000 0.00076 0.00076 0.56220 D43 0.96458 0.00000 0.00000 0.00090 0.00090 0.96548 D44 -0.80580 0.00000 0.00000 0.00095 0.00095 -0.80486 D45 2.72130 0.00000 0.00000 0.00084 0.00084 2.72214 D46 2.98074 0.00000 0.00000 0.00094 0.00094 2.98168 D47 1.21035 0.00000 0.00000 0.00099 0.00099 1.21134 D48 -1.54573 0.00000 0.00000 0.00088 0.00088 -1.54484 D49 0.00107 0.00000 0.00000 -0.00107 -0.00107 0.00000 D50 2.16230 0.00000 0.00000 -0.00105 -0.00105 2.16125 D51 -2.08990 -0.00001 0.00000 -0.00114 -0.00114 -2.09103 D52 -2.16008 0.00000 0.00000 -0.00117 -0.00117 -2.16125 D53 0.00115 0.00000 0.00000 -0.00115 -0.00115 0.00000 D54 2.03215 0.00000 0.00000 -0.00124 -0.00124 2.03091 D55 2.09230 0.00000 0.00000 -0.00127 -0.00127 2.09103 D56 -2.02965 0.00000 0.00000 -0.00125 -0.00125 -2.03091 D57 0.00134 -0.00001 0.00000 -0.00134 -0.00134 0.00000 D58 -0.26883 0.00001 0.00000 0.00049 0.00049 -0.26833 D59 -2.42457 -0.00001 0.00000 0.00055 0.00055 -2.42402 D60 1.78906 0.00000 0.00000 0.00051 0.00051 1.78957 D61 1.14978 0.00000 0.00000 0.00008 0.00008 1.14986 D62 -1.82232 0.00000 0.00000 0.00015 0.00015 -1.82216 D63 -0.58767 0.00000 0.00000 -0.00011 -0.00011 -0.58778 D64 2.72342 0.00000 0.00000 -0.00003 -0.00003 2.72339 D65 2.95376 0.00000 0.00000 -0.00018 -0.00018 2.95357 D66 -0.01834 0.00000 0.00000 -0.00011 -0.00011 -0.01845 D67 1.19377 0.00000 0.00000 0.00068 0.00068 1.19446 D68 -0.96620 0.00000 0.00000 0.00071 0.00071 -0.96548 D69 -2.98233 0.00000 0.00000 0.00065 0.00065 -2.98168 D70 2.96408 -0.00001 0.00000 0.00072 0.00072 2.96480 D71 0.80411 0.00000 0.00000 0.00075 0.00075 0.80486 D72 -1.21203 -0.00001 0.00000 0.00068 0.00068 -1.21134 D73 -0.56312 0.00000 0.00000 0.00092 0.00092 -0.56220 D74 -2.72309 0.00001 0.00000 0.00095 0.00095 -2.72214 D75 1.54395 0.00000 0.00000 0.00089 0.00089 1.54484 D76 1.82217 0.00001 0.00000 -0.00001 -0.00001 1.82216 D77 -1.14973 0.00000 0.00000 -0.00013 -0.00013 -1.14986 D78 -2.72317 -0.00001 0.00000 -0.00021 -0.00021 -2.72339 D79 0.58811 -0.00002 0.00000 -0.00033 -0.00033 0.58778 D80 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D81 -2.95345 -0.00001 0.00000 -0.00012 -0.00012 -2.95357 D82 0.39449 0.00000 0.00000 0.00129 0.00129 0.39578 D83 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D84 2.97292 0.00000 0.00000 -0.00018 -0.00018 2.97273 D85 -2.97250 -0.00001 0.00000 -0.00023 -0.00023 -2.97273 D86 0.00030 -0.00001 0.00000 -0.00030 -0.00030 0.00000 D87 0.00939 0.00000 0.00000 -0.00018 -0.00018 0.00921 D88 -3.12380 0.00000 0.00000 -0.00055 -0.00055 -3.12435 D89 -0.68043 0.00000 0.00000 -0.00041 -0.00041 -0.68084 D90 2.47190 0.00000 0.00000 -0.00044 -0.00044 2.47146 D91 -0.00917 -0.00001 0.00000 -0.00004 -0.00004 -0.00921 D92 3.12436 0.00000 0.00000 -0.00002 -0.00002 3.12435 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 17:58:27 2012.