Entering Link 1 = C:\G09W\l1.exe PID= 2624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=H:\Computational Labs\Mod3\DA2_endo_am1qst2_opt_4.chk ------------------------------------- # opt=qst2 freq am1 geom=connectivity ------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=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=1,14=-1,18=20,27=202/3(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=1,14=-1,18=20,27=202/3(-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.65171 0.74734 2.46331 C -0.9198 1.93457 2.44545 C 0.47037 1.8954 2.33093 C 1.12767 0.66914 2.23363 C 0.33462 -0.07849 0.68666 C -1.01255 -0.12766 0.64534 C -0.9895 0.05089 3.67432 C 0.47523 -0.04164 3.48355 C 0.75337 1.33705 0.4351 O -0.40695 2.1138 0.24475 C -1.5171 1.25417 0.36535 O -2.61905 1.75154 0.23001 H -1.69312 -0.96922 0.77871 H 1.06524 -0.86854 0.86332 O 1.8223 1.9136 0.36639 H -2.74734 0.77788 2.55354 H -1.08875 -0.82503 4.28079 H 1.16058 -0.86223 3.5263 H 2.2232 0.63794 2.14375 H 1.04741 2.83141 2.31711 H -1.43784 2.90156 2.52209 H -1.30212 0.88791 4.26303 H 0.11509 0.12986 4.47642 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.91355 1.75999 0.13985 C -1.71838 3.13768 0.04283 C -0.39233 3.60059 -0.2301 C 0.65924 2.69885 -0.39221 C 0.05967 1.98997 -2.04116 C -1.48336 1.37543 -1.89637 C -0.76655 1.23936 1.07106 C 0.60059 1.75213 0.82942 C -0.11316 3.09982 -2.14251 O -1.49142 3.38601 -2.20887 C -2.18615 2.18485 -1.96291 O -3.40154 2.23549 -1.97949 H -1.76132 0.32675 -1.78597 H 1.01405 1.46375 -2.00304 O 0.65356 4.02526 -2.33088 H -2.92767 1.38961 0.34929 H -0.82767 0.36655 1.68699 H 1.35013 1.01577 1.03161 H 1.67355 3.06859 -0.60129 H -0.20757 4.68154 -0.31199 H -2.56705 3.82433 0.17537 H -1.18865 2.06294 1.60813 H 0.74389 2.55918 1.5172 Iteration 1 RMS(Cart)= 0.04312967 RMS(Int)= 0.05921226 Iteration 2 RMS(Cart)= 0.02500435 RMS(Int)= 0.02440942 Iteration 3 RMS(Cart)= 0.00635023 RMS(Int)= 0.01003030 Iteration 4 RMS(Cart)= 0.00082577 RMS(Int)= 0.00998758 Iteration 5 RMS(Cart)= 0.00001912 RMS(Int)= 0.00998753 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00998753 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00998753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 1.3948 1.3948 estimate D2E/DX2 ! ! R2 R(1,6) 2.1138 2.1164 2.1164 estimate D2E/DX2 ! ! R3 R(1,7) 1.5541 1.546 1.5665 estimate D2E/DX2 ! ! R4 R(1,11) 2.1624 2.1625 2.1625 estimate D2E/DX2 ! ! R5 R(1,13) 2.4025 2.4054 2.4054 estimate D2E/DX2 ! ! R6 R(1,16) 1.0998 1.0998 1.0998 estimate D2E/DX2 ! ! R7 R(2,3) 1.4191 1.3954 1.4308 estimate D2E/DX2 ! ! R8 R(2,10) 2.2708 2.2668 2.2767 estimate D2E/DX2 ! ! R9 R(2,11) 2.2673 2.2686 2.2693 estimate D2E/DX2 ! ! R10 R(2,21) 1.0997 1.0997 1.0997 estimate D2E/DX2 ! ! R11 R(3,4) 1.3918 1.3947 1.3947 estimate D2E/DX2 ! ! R12 R(3,9) 1.9955 1.9965 1.9965 estimate D2E/DX2 ! ! R13 R(3,10) 2.2754 2.2737 2.2737 estimate D2E/DX2 ! ! R14 R(3,15) 2.3881 2.3848 2.3848 estimate D2E/DX2 ! ! R15 R(3,20) 1.1 1.0997 1.0997 estimate D2E/DX2 ! ! R16 R(4,5) 1.8941 1.8924 1.8924 estimate D2E/DX2 ! ! R17 R(4,8) 1.5619 1.579 1.5466 estimate D2E/DX2 ! ! R18 R(4,9) 1.9576 1.9547 1.9547 estimate D2E/DX2 ! ! R19 R(4,14) 2.0622 2.0606 2.0606 estimate D2E/DX2 ! ! R20 R(4,15) 2.3438 2.349 2.349 estimate D2E/DX2 ! ! R21 R(4,19) 1.0976 1.0997 1.0997 estimate D2E/DX2 ! ! R22 R(5,6) 1.5048 1.3487 1.6672 estimate D2E/DX2 ! ! R23 R(5,9) 1.3117 1.4975 1.1278 estimate D2E/DX2 ! ! R24 R(5,14) 1.0889 1.0905 1.0905 estimate D2E/DX2 ! ! R25 R(6,11) 1.2871 1.4975 1.074 estimate D2E/DX2 ! ! R26 R(6,13) 1.0912 1.0905 1.0905 estimate D2E/DX2 ! ! R27 R(7,8) 1.5028 1.48 1.48 estimate D2E/DX2 ! ! R28 R(7,17) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R29 R(7,22) 1.0683 1.07 1.07 estimate D2E/DX2 ! ! R30 R(7,23) 1.7118 1.3674 2.0548 estimate D2E/DX2 ! ! R31 R(8,18) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R32 R(8,23) 1.0364 1.07 1.07 estimate D2E/DX2 ! ! R33 R(9,10) 1.4043 1.4092 1.4092 estimate D2E/DX2 ! ! R34 R(9,15) 1.2097 1.2165 1.2165 estimate D2E/DX2 ! ! R35 R(9,19) 2.3638 2.3598 2.3598 estimate D2E/DX2 ! ! R36 R(9,20) 2.4188 2.4211 2.4211 estimate D2E/DX2 ! ! R37 R(10,11) 1.4072 1.4092 1.4092 estimate D2E/DX2 ! ! R38 R(11,12) 1.2166 1.2166 1.2166 estimate D2E/DX2 ! ! R39 R(15,19) 2.2214 2.2242 2.2242 estimate D2E/DX2 ! ! R40 R(15,20) 2.2985 2.2909 2.2909 estimate D2E/DX2 ! ! R41 R(1,22) 1.7556 1.8387 1.6653 estimate D2E/DX2 ! ! A1 A(2,1,6) 97.5903 100.5119 94.8248 estimate D2E/DX2 ! ! A2 A(2,1,7) 102.5326 99.7125 105.4958 estimate D2E/DX2 ! ! A3 A(2,1,13) 124.4889 127.4073 121.599 estimate D2E/DX2 ! ! A4 A(2,1,16) 119.4877 120.0113 118.3537 estimate D2E/DX2 ! ! A5 A(6,1,7) 111.5012 110.9321 111.2674 estimate D2E/DX2 ! ! A6 A(6,1,16) 110.2184 112.509 108.0273 estimate D2E/DX2 ! ! A7 A(7,1,11) 142.6351 147.0199 137.3618 estimate D2E/DX2 ! ! A8 A(7,1,13) 103.8019 103.5612 103.3897 estimate D2E/DX2 ! ! A9 A(7,1,16) 114.2174 112.0222 116.7473 estimate D2E/DX2 ! ! A10 A(11,1,13) 54.2929 59.2628 49.1974 estimate D2E/DX2 ! ! A11 A(11,1,16) 97.8181 97.7646 97.7646 estimate D2E/DX2 ! ! A12 A(13,1,16) 91.9406 93.4471 90.5822 estimate D2E/DX2 ! ! A13 A(1,2,3) 118.8042 119.994 117.5488 estimate D2E/DX2 ! ! A14 A(1,2,10) 101.1498 101.4462 100.9807 estimate D2E/DX2 ! ! A15 A(1,2,21) 119.9589 120.0249 120.0249 estimate D2E/DX2 ! ! A16 A(3,2,11) 99.68 100.29 99.1071 estimate D2E/DX2 ! ! A17 A(3,2,21) 121.2368 119.9811 122.4263 estimate D2E/DX2 ! ! A18 A(10,2,21) 96.6229 96.0111 97.3556 estimate D2E/DX2 ! ! A19 A(11,2,21) 101.8611 101.748 102.1005 estimate D2E/DX2 ! ! A20 A(2,3,4) 120.5139 119.9942 120.7817 estimate D2E/DX2 ! ! A21 A(2,3,9) 102.9528 103.1199 103.3659 estimate D2E/DX2 ! ! A22 A(2,3,15) 128.9164 129.2079 129.2049 estimate D2E/DX2 ! ! A23 A(2,3,20) 119.8078 119.993 119.2055 estimate D2E/DX2 ! ! A24 A(4,3,10) 101.7543 101.6711 101.6711 estimate D2E/DX2 ! ! A25 A(4,3,20) 119.678 120.0128 120.0128 estimate D2E/DX2 ! ! A26 A(10,3,15) 57.3678 57.4638 57.4638 estimate D2E/DX2 ! ! A27 A(10,3,20) 96.3241 96.2682 96.2682 estimate D2E/DX2 ! ! A28 A(3,4,5) 98.8964 101.9401 96.0037 estimate D2E/DX2 ! ! A29 A(3,4,8) 102.6463 98.3848 105.9833 estimate D2E/DX2 ! ! A30 A(3,4,14) 130.321 133.4887 127.4603 estimate D2E/DX2 ! ! A31 A(3,4,19) 120.3949 120.0106 120.0106 estimate D2E/DX2 ! ! A32 A(5,4,8) 111.4509 107.2242 116.5482 estimate D2E/DX2 ! ! A33 A(5,4,15) 65.0437 71.5431 59.4431 estimate D2E/DX2 ! ! A34 A(5,4,19) 107.1487 109.8451 104.627 estimate D2E/DX2 ! ! A35 A(8,4,9) 144.0009 143.4211 144.8692 estimate D2E/DX2 ! ! A36 A(8,4,14) 102.0459 100.2524 104.8977 estimate D2E/DX2 ! ! A37 A(8,4,15) 174.7953 171.8586 175.8935 estimate D2E/DX2 ! ! A38 A(8,4,19) 115.1587 117.6188 113.0148 estimate D2E/DX2 ! ! A39 A(9,4,14) 63.8651 68.7345 59.404 estimate D2E/DX2 ! ! A40 A(14,4,15) 76.9604 82.8586 72.1638 estimate D2E/DX2 ! ! A41 A(14,4,19) 85.569 87.401 83.92 estimate D2E/DX2 ! ! A42 A(4,5,6) 114.2561 117.2615 110.833 estimate D2E/DX2 ! ! A43 A(6,5,9) 105.8228 107.9768 103.2211 estimate D2E/DX2 ! ! A44 A(6,5,14) 129.5679 130.3742 128.983 estimate D2E/DX2 ! ! A45 A(9,5,14) 124.6003 121.6489 127.7435 estimate D2E/DX2 ! ! A46 A(1,6,5) 103.7022 105.0862 101.8123 estimate D2E/DX2 ! ! A47 A(5,6,11) 108.3376 107.9774 108.8115 estimate D2E/DX2 ! ! A48 A(5,6,13) 128.4897 130.3737 126.8109 estimate D2E/DX2 ! ! A49 A(11,6,13) 123.1638 121.6488 124.3475 estimate D2E/DX2 ! ! A50 A(1,7,8) 113.8101 110.5553 117.6569 estimate D2E/DX2 ! ! A51 A(1,7,17) 134.4603 140.6266 124.8533 estimate D2E/DX2 ! ! A52 A(1,7,22) 81.7883 87.3315 75.7423 estimate D2E/DX2 ! ! A53 A(1,7,23) 127.3139 141.2142 116.9893 estimate D2E/DX2 ! ! A54 A(8,7,17) 105.027 96.5274 115.4272 estimate D2E/DX2 ! ! A55 A(8,7,22) 107.7488 114.1407 100.3512 estimate D2E/DX2 ! ! A56 A(17,7,22) 108.5985 107.5431 108.4448 estimate D2E/DX2 ! ! A57 A(17,7,23) 98.0208 77.8617 116.1636 estimate D2E/DX2 ! ! A58 A(22,7,23) 76.1555 82.4205 71.7368 estimate D2E/DX2 ! ! A59 A(4,8,7) 115.4644 118.8707 112.09 estimate D2E/DX2 ! ! A60 A(4,8,18) 109.5961 96.4414 122.952 estimate D2E/DX2 ! ! A61 A(4,8,23) 118.3635 143.2701 92.3466 estimate D2E/DX2 ! ! A62 A(7,8,18) 122.5132 132.5865 112.1974 estimate D2E/DX2 ! ! A63 A(18,8,23) 105.7479 107.5433 107.6856 estimate D2E/DX2 ! ! A64 A(3,9,5) 96.9943 93.7387 100.4965 estimate D2E/DX2 ! ! A65 A(3,9,19) 58.8343 58.908 58.908 estimate D2E/DX2 ! ! A66 A(4,9,10) 118.226 118.0528 118.0528 estimate D2E/DX2 ! ! A67 A(4,9,20) 57.9884 58.1573 58.1573 estimate D2E/DX2 ! ! A68 A(5,9,10) 109.3792 108.2694 110.7301 estimate D2E/DX2 ! ! A69 A(5,9,15) 132.6692 134.6883 131.7582 estimate D2E/DX2 ! ! A70 A(5,9,19) 77.9963 76.8493 79.1785 estimate D2E/DX2 ! ! A71 A(5,9,20) 122.2416 119.1334 125.5172 estimate D2E/DX2 ! ! A72 A(10,9,15) 117.8001 117.0422 117.0422 estimate D2E/DX2 ! ! A73 A(10,9,19) 140.8673 140.7098 140.7098 estimate D2E/DX2 ! ! A74 A(10,9,20) 82.5226 82.229 82.229 estimate D2E/DX2 ! ! A75 A(19,9,20) 62.7855 62.894 62.894 estimate D2E/DX2 ! ! A76 A(2,10,9) 91.2274 90.6628 91.6492 estimate D2E/DX2 ! ! A77 A(3,10,11) 99.6994 99.6049 99.6049 estimate D2E/DX2 ! ! A78 A(9,10,11) 107.5311 107.508 107.508 estimate D2E/DX2 ! ! A79 A(1,11,10) 106.2979 105.9634 105.9634 estimate D2E/DX2 ! ! A80 A(1,11,12) 98.3514 98.4743 98.4743 estimate D2E/DX2 ! ! A81 A(2,11,6) 94.213 90.9517 97.2844 estimate D2E/DX2 ! ! A82 A(2,11,12) 102.0625 102.5843 101.5658 estimate D2E/DX2 ! ! A83 A(6,11,10) 108.8263 108.2684 109.3042 estimate D2E/DX2 ! ! A84 A(6,11,12) 134.0115 134.6893 133.3109 estimate D2E/DX2 ! ! A85 A(10,11,12) 117.0689 117.0423 117.0423 estimate D2E/DX2 ! ! A86 A(3,15,19) 55.8883 55.9116 55.9116 estimate D2E/DX2 ! ! A87 A(4,15,20) 55.4304 55.6218 55.6218 estimate D2E/DX2 ! ! A88 A(19,15,20) 66.8847 67.0641 67.0641 estimate D2E/DX2 ! ! A89 A(4,5,9) 72.7196 69.309 76.0085 estimate D2E/DX2 ! ! A90 A(4,5,14) 82.746 82.7049 82.7049 estimate D2E/DX2 ! ! A91 A(1,6,11) 74.5589 71.1765 77.8576 estimate D2E/DX2 ! ! A92 A(1,6,13) 91.407 91.4624 91.4624 estimate D2E/DX2 ! ! A93 A(7,8,23) 82.5797 62.4364 106.2651 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -61.3682 -56.1628 -66.518 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 14.0755 19.9563 8.279 estimate D2E/DX2 ! ! D3 D(6,1,2,21) 118.5109 123.8678 113.5131 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 52.7367 57.4405 47.1317 estimate D2E/DX2 ! ! D5 D(7,1,2,10) 128.1804 133.5596 121.9288 estimate D2E/DX2 ! ! D6 D(7,1,2,21) -127.3843 -122.5289 -132.8371 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -63.9568 -58.0513 -69.7851 estimate D2E/DX2 ! ! D8 D(13,1,2,10) 11.487 18.0677 5.012 estimate D2E/DX2 ! ! D9 D(13,1,2,21) 115.9223 121.9792 110.2461 estimate D2E/DX2 ! ! D10 D(16,1,2,3) -179.7857 -179.9995 -179.9999 estimate D2E/DX2 ! ! D11 D(16,1,2,10) -104.342 -103.8804 -105.2029 estimate D2E/DX2 ! ! D12 D(16,1,2,21) 0.0933 0.0311 0.0313 estimate D2E/DX2 ! ! D13 D(2,1,6,5) 54.4029 50.6243 58.0018 estimate D2E/DX2 ! ! D14 D(7,1,6,5) -52.3223 -54.1304 -50.6954 estimate D2E/DX2 ! ! D15 D(16,1,6,5) 179.732 179.4941 179.9179 estimate D2E/DX2 ! ! D16 D(2,1,7,8) -51.0841 -55.1795 -44.6877 estimate D2E/DX2 ! ! D17 D(2,1,7,17) 162.8085 174.4048 152.4375 estimate D2E/DX2 ! ! D18 D(2,1,7,22) 54.7574 59.6414 49.679 estimate D2E/DX2 ! ! D19 D(2,1,7,23) -10.7878 -14.7661 -10.8307 estimate D2E/DX2 ! ! D20 D(6,1,7,8) 52.3898 50.1066 56.9412 estimate D2E/DX2 ! ! D21 D(6,1,7,17) -93.7177 -80.3091 -105.9335 estimate D2E/DX2 ! ! D22 D(6,1,7,22) 158.2313 164.9275 151.3079 estimate D2E/DX2 ! ! D23 D(6,1,7,23) 92.686 90.52 90.7983 estimate D2E/DX2 ! ! D24 D(11,1,7,8) 31.5596 23.747 41.1385 estimate D2E/DX2 ! ! D25 D(11,1,7,17) -114.5479 -106.6686 -121.7362 estimate D2E/DX2 ! ! D26 D(11,1,7,22) 137.4011 138.568 135.5052 estimate D2E/DX2 ! ! D27 D(11,1,7,23) 71.8558 64.1605 74.9956 estimate D2E/DX2 ! ! D28 D(13,1,7,8) 79.6026 77.2957 83.9891 estimate D2E/DX2 ! ! D29 D(13,1,7,17) -66.5048 -53.12 -78.8857 estimate D2E/DX2 ! ! D30 D(13,1,7,22) -174.5558 -167.8834 178.3557 estimate D2E/DX2 ! ! D31 D(13,1,7,23) 119.8989 117.7092 117.8461 estimate D2E/DX2 ! ! D32 D(16,1,7,8) 178.1558 176.7513 -178.445 estimate D2E/DX2 ! ! D33 D(16,1,7,17) 32.0484 46.3357 18.6802 estimate D2E/DX2 ! ! D34 D(16,1,7,22) -76.0027 -68.4277 -84.0784 estimate D2E/DX2 ! ! D35 D(16,1,7,23) -141.5479 -142.8352 -144.588 estimate D2E/DX2 ! ! D36 D(7,1,11,10) -69.4308 -64.3792 -74.2973 estimate D2E/DX2 ! ! D37 D(7,1,11,12) 169.0948 174.24 164.3218 estimate D2E/DX2 ! ! D38 D(13,1,11,10) -132.2246 -129.848 -135.2264 estimate D2E/DX2 ! ! D39 D(13,1,11,12) 106.3011 108.7711 103.3928 estimate D2E/DX2 ! ! D40 D(16,1,11,10) 141.0199 140.7524 140.7524 estimate D2E/DX2 ! ! D41 D(16,1,11,12) 19.5455 19.3716 19.3716 estimate D2E/DX2 ! ! D42 D(1,2,3,4) -0.0156 0.0341 0.0352 estimate D2E/DX2 ! ! D43 D(1,2,3,9) 71.8087 71.6901 71.8668 estimate D2E/DX2 ! ! D44 D(1,2,3,15) 89.645 89.8716 90.5146 estimate D2E/DX2 ! ! D45 D(1,2,3,20) 179.8192 -179.9846 -179.9843 estimate D2E/DX2 ! ! D46 D(11,2,3,4) -69.5699 -69.8975 -69.3042 estimate D2E/DX2 ! ! D47 D(11,2,3,9) 2.2544 1.7585 2.5273 estimate D2E/DX2 ! ! D48 D(11,2,3,15) 20.0906 19.9399 21.1752 estimate D2E/DX2 ! ! D49 D(11,2,3,20) 110.2649 110.0838 110.6763 estimate D2E/DX2 ! ! D50 D(21,2,3,4) -179.893 -179.9964 -179.9968 estimate D2E/DX2 ! ! D51 D(21,2,3,9) -108.0687 -108.3404 -108.1652 estimate D2E/DX2 ! ! D52 D(21,2,3,15) -90.2325 -90.159 -89.5174 estimate D2E/DX2 ! ! D53 D(21,2,3,20) -0.0582 -0.0151 -0.0163 estimate D2E/DX2 ! ! D54 D(1,2,10,9) -86.766 -87.5945 -85.7631 estimate D2E/DX2 ! ! D55 D(21,2,10,9) 150.8704 150.0838 151.6224 estimate D2E/DX2 ! ! D56 D(3,2,11,6) 68.412 69.2095 67.7484 estimate D2E/DX2 ! ! D57 D(3,2,11,12) -154.8559 -154.3731 -155.1947 estimate D2E/DX2 ! ! D58 D(21,2,11,6) -166.6025 -166.976 -166.1112 estimate D2E/DX2 ! ! D59 D(21,2,11,12) -29.8704 -30.5586 -29.0542 estimate D2E/DX2 ! ! D60 D(2,3,4,5) 63.7732 58.4987 69.2906 estimate D2E/DX2 ! ! D61 D(2,3,4,8) -50.7135 -51.2014 -50.5515 estimate D2E/DX2 ! ! D62 D(2,3,4,14) 67.3828 61.6158 73.2546 estimate D2E/DX2 ! ! D63 D(2,3,4,19) 179.7378 -179.9777 -179.9787 estimate D2E/DX2 ! ! D64 D(10,3,4,5) -11.6979 -17.1191 -6.3263 estimate D2E/DX2 ! ! D65 D(10,3,4,8) -126.1846 -126.8192 -126.1683 estimate D2E/DX2 ! ! D66 D(10,3,4,14) -8.0883 -14.002 -2.3623 estimate D2E/DX2 ! ! D67 D(10,3,4,19) 104.2667 104.4045 104.4045 estimate D2E/DX2 ! ! D68 D(20,3,4,5) -116.0618 -121.4826 -110.6898 estimate D2E/DX2 ! ! D69 D(20,3,4,8) 129.4515 128.8173 129.4682 estimate D2E/DX2 ! ! D70 D(20,3,4,14) -112.4522 -118.3655 -106.7258 estimate D2E/DX2 ! ! D71 D(20,3,4,19) -0.0972 0.041 0.041 estimate D2E/DX2 ! ! D72 D(2,3,9,5) -74.4489 -73.2158 -75.7417 estimate D2E/DX2 ! ! D73 D(2,3,9,19) -145.8418 -145.4183 -146.1868 estimate D2E/DX2 ! ! D74 D(4,3,10,11) 78.5383 78.4793 78.4793 estimate D2E/DX2 ! ! D75 D(15,3,10,11) 136.876 137.3587 137.3587 estimate D2E/DX2 ! ! D76 D(20,3,10,11) -159.3286 -159.0741 -159.0741 estimate D2E/DX2 ! ! D77 D(2,3,15,19) -139.4086 -139.0098 -140.0261 estimate D2E/DX2 ! ! D78 D(10,3,15,19) -143.2493 -142.8381 -142.8381 estimate D2E/DX2 ! ! D79 D(3,4,5,6) -54.9454 -52.3431 -56.9594 estimate D2E/DX2 ! ! D80 D(8,4,5,6) 52.4879 50.4599 54.2673 estimate D2E/DX2 ! ! D81 D(15,4,5,6) -123.3251 -121.0851 -124.7182 estimate D2E/DX2 ! ! D82 D(19,4,5,6) 179.3049 179.3541 179.8648 estimate D2E/DX2 ! ! D83 D(3,4,8,7) 46.1835 46.0949 48.0899 estimate D2E/DX2 ! ! D84 D(3,4,8,18) -170.5463 -166.7752 -173.4081 estimate D2E/DX2 ! ! D85 D(3,4,8,23) -49.2412 -35.5877 -60.5219 estimate D2E/DX2 ! ! D86 D(5,4,8,7) -58.7947 -59.2506 -57.2612 estimate D2E/DX2 ! ! D87 D(5,4,8,18) 84.4755 87.8794 81.2408 estimate D2E/DX2 ! ! D88 D(5,4,8,23) -154.2194 -140.9332 -165.873 estimate D2E/DX2 ! ! D89 D(9,4,8,7) -28.5671 -23.1028 -31.361 estimate D2E/DX2 ! ! D90 D(9,4,8,18) 114.7031 124.0271 107.141 estimate D2E/DX2 ! ! D91 D(9,4,8,23) -123.9918 -104.7854 -139.9728 estimate D2E/DX2 ! ! D92 D(14,4,8,7) -90.366 -91.0937 -88.8701 estimate D2E/DX2 ! ! D93 D(14,4,8,18) 52.9042 56.0363 49.6319 estimate D2E/DX2 ! ! D94 D(14,4,8,23) 174.2093 -172.7763 162.5181 estimate D2E/DX2 ! ! D95 D(15,4,8,7) -11.9329 20.7595 -44.968 estimate D2E/DX2 ! ! D96 D(15,4,8,18) 131.3374 167.8895 93.534 estimate D2E/DX2 ! ! D97 D(15,4,8,23) -107.3576 -60.9231 -153.5798 estimate D2E/DX2 ! ! D98 D(19,4,8,7) 178.892 176.4632 -178.5221 estimate D2E/DX2 ! ! D99 D(19,4,8,18) -37.8378 -36.4068 -40.0201 estimate D2E/DX2 ! ! D100 D(19,4,8,23) 83.4673 94.7806 72.8661 estimate D2E/DX2 ! ! D101 D(8,4,9,10) 53.595 46.3771 59.178 estimate D2E/DX2 ! ! D102 D(8,4,9,20) 112.9477 105.6257 118.4266 estimate D2E/DX2 ! ! D103 D(14,4,9,10) 127.3439 124.6086 130.4339 estimate D2E/DX2 ! ! D104 D(14,4,9,20) -173.3034 -176.1428 -170.3175 estimate D2E/DX2 ! ! D105 D(5,4,15,20) 132.2123 132.9948 131.2996 estimate D2E/DX2 ! ! D106 D(8,4,15,20) 83.6994 50.3899 118.5212 estimate D2E/DX2 ! ! D107 D(14,4,15,20) 163.27 163.3962 163.2663 estimate D2E/DX2 ! ! D108 D(4,5,6,1) 0.3448 0.7857 0.1398 estimate D2E/DX2 ! ! D109 D(4,5,6,11) 78.3457 75.4868 81.1779 estimate D2E/DX2 ! ! D110 D(4,5,6,13) -102.7261 -104.5157 -100.7594 estimate D2E/DX2 ! ! D111 D(9,5,6,1) -77.4775 -74.6964 -79.7038 estimate D2E/DX2 ! ! D112 D(9,5,6,11) 0.5234 0.0047 1.3344 estimate D2E/DX2 ! ! D113 D(9,5,6,13) 179.4516 -179.9979 179.397 estimate D2E/DX2 ! ! D114 D(14,5,6,1) 101.4541 105.3012 97.7929 estimate D2E/DX2 ! ! D115 D(14,5,6,11) 179.455 -179.9977 178.831 estimate D2E/DX2 ! ! D116 D(14,5,6,13) -1.6168 -0.0003 -3.1063 estimate D2E/DX2 ! ! D117 D(6,5,9,3) 81.6307 82.5893 80.2674 estimate D2E/DX2 ! ! D118 D(6,5,9,10) -2.3494 -0.004 -4.86 estimate D2E/DX2 ! ! D119 D(6,5,9,15) -177.6434 -179.9999 -176.574 estimate D2E/DX2 ! ! D120 D(6,5,9,19) 137.6346 139.447 135.5084 estimate D2E/DX2 ! ! D121 D(6,5,9,20) 91.0194 91.1984 90.4479 estimate D2E/DX2 ! ! D122 D(14,5,9,3) -97.3688 -97.4085 -97.2718 estimate D2E/DX2 ! ! D123 D(14,5,9,10) 178.6511 179.9981 177.6007 estimate D2E/DX2 ! ! D124 D(14,5,9,15) 3.3572 0.0023 5.8868 estimate D2E/DX2 ! ! D125 D(14,5,9,19) -41.3648 -40.5508 -42.0308 estimate D2E/DX2 ! ! D126 D(14,5,9,20) -87.9801 -88.7995 -87.0913 estimate D2E/DX2 ! ! D127 D(5,6,11,2) -70.9617 -71.1584 -70.7427 estimate D2E/DX2 ! ! D128 D(5,6,11,10) 1.5224 -0.0039 2.9205 estimate D2E/DX2 ! ! D129 D(5,6,11,12) 177.783 -179.9992 175.7864 estimate D2E/DX2 ! ! D130 D(13,6,11,2) 110.0404 108.8439 111.1359 estimate D2E/DX2 ! ! D131 D(13,6,11,10) -177.4755 179.9984 -175.2009 estimate D2E/DX2 ! ! D132 D(13,6,11,12) -1.2148 0.0031 -2.335 estimate D2E/DX2 ! ! D133 D(1,7,8,4) 3.1081 6.0437 -2.7457 estimate D2E/DX2 ! ! D134 D(1,7,8,18) -134.9698 -126.8598 -145.8397 estimate D2E/DX2 ! ! D135 D(17,7,8,4) 158.7715 156.9567 161.7353 estimate D2E/DX2 ! ! D136 D(17,7,8,18) 20.6936 24.0532 18.6413 estimate D2E/DX2 ! ! D137 D(22,7,8,4) -85.5922 -90.4775 -81.9719 estimate D2E/DX2 ! ! D138 D(22,7,8,18) 136.3299 136.6191 134.9342 estimate D2E/DX2 ! ! D139 D(4,9,10,2) 0.3656 0.5529 0.5454 estimate D2E/DX2 ! ! D140 D(4,9,10,11) -70.9191 -70.7266 -70.7266 estimate D2E/DX2 ! ! D141 D(5,9,10,2) 74.6097 71.281 78.2026 estimate D2E/DX2 ! ! D142 D(5,9,10,11) 3.325 0.0015 6.9307 estimate D2E/DX2 ! ! D143 D(15,9,10,2) -109.3007 -108.7224 -108.7299 estimate D2E/DX2 ! ! D144 D(15,9,10,11) 179.4146 179.9982 179.9982 estimate D2E/DX2 ! ! D145 D(19,9,10,2) -20.151 -20.1588 -20.1663 estimate D2E/DX2 ! ! D146 D(19,9,10,11) -91.4357 -91.4383 -91.4383 estimate D2E/DX2 ! ! D147 D(20,9,10,2) -47.0058 -46.9085 -46.916 estimate D2E/DX2 ! ! D148 D(20,9,10,11) -118.2905 -118.1879 -118.1879 estimate D2E/DX2 ! ! D149 D(15,9,19,4) 149.9233 149.3678 149.3678 estimate D2E/DX2 ! ! D150 D(15,9,20,3) -149.4987 -149.9323 -149.9323 estimate D2E/DX2 ! ! D151 D(3,10,11,1) 9.6886 9.6525 9.6525 estimate D2E/DX2 ! ! D152 D(3,10,11,6) -64.7067 -61.7951 -67.6221 estimate D2E/DX2 ! ! D153 D(3,10,11,12) 118.3127 118.2012 118.2012 estimate D2E/DX2 ! ! D154 D(9,10,11,1) 71.44 71.4489 71.4489 estimate D2E/DX2 ! ! D155 D(9,10,11,6) -2.9553 0.0013 -5.8257 estimate D2E/DX2 ! ! D156 D(9,10,11,12) -179.9358 179.9976 179.9976 estimate D2E/DX2 ! ! D157 D(2,1,6,11) -51.1788 -53.6066 -48.9744 estimate D2E/DX2 ! ! D158 D(2,1,6,13) -175.2973 -176.6886 -173.8515 estimate D2E/DX2 ! ! D159 D(7,1,6,11) -157.904 -158.3614 -157.6716 estimate D2E/DX2 ! ! D160 D(7,1,6,13) 77.9775 78.5566 77.4513 estimate D2E/DX2 ! ! D161 D(16,1,6,11) 74.1503 75.2631 72.9417 estimate D2E/DX2 ! ! D162 D(16,1,6,13) -49.9682 -47.8189 -51.9354 estimate D2E/DX2 ! ! D163 D(3,4,5,9) 45.0184 47.8238 42.0952 estimate D2E/DX2 ! ! D164 D(3,4,5,14) 174.7422 175.6899 173.9997 estimate D2E/DX2 ! ! D165 D(8,4,5,9) 152.4517 150.6268 153.3218 estimate D2E/DX2 ! ! D166 D(8,4,5,14) -77.8245 -81.507 -74.7737 estimate D2E/DX2 ! ! D167 D(19,4,5,9) -80.7313 -80.4789 -81.0807 estimate D2E/DX2 ! ! D168 D(19,4,5,14) 48.9925 47.3872 50.8238 estimate D2E/DX2 ! ! D169 D(4,5,9,10) -113.3893 -113.0964 -113.3996 estimate D2E/DX2 ! ! D170 D(4,5,9,15) 71.3168 66.9078 74.8864 estimate D2E/DX2 ! ! D171 D(1,6,11,10) 101.1556 100.2774 101.4265 estimate D2E/DX2 ! ! D172 D(1,6,11,12) -82.5837 -79.7179 -85.7076 estimate D2E/DX2 ! ! D173 D(1,7,8,23) 121.0518 144.1678 96.7191 estimate D2E/DX2 ! ! D174 D(17,7,8,23) -83.2848 -64.9192 -98.7999 estimate D2E/DX2 ! ! D175 D(22,7,8,23) 32.3515 47.6467 17.4929 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 -1.679668 0.739816 2.491330 2 6 0 -0.959766 1.945325 2.447510 3 6 0 0.454690 1.893696 2.345501 4 6 0 1.115007 0.669787 2.290319 5 6 0 0.408041 0.029040 0.654033 6 6 0 -1.095455 -0.003149 0.600619 7 6 0 -0.979924 -0.029037 3.646472 8 6 0 0.515158 -0.097744 3.511259 9 6 0 0.745759 1.282817 0.468198 10 8 0 -0.410169 2.048830 0.246608 11 6 0 -1.518604 1.192724 0.383050 12 8 0 -2.620199 1.683547 0.223100 13 1 0 -1.760409 -0.862283 0.702800 14 1 0 1.113531 -0.782390 0.826130 15 8 0 1.816329 1.839794 0.384415 16 1 0 -2.776509 0.766736 2.566758 17 1 0 -1.242431 -0.869613 4.254273 18 1 0 1.066458 -1.000261 3.673844 19 1 0 2.208775 0.632156 2.207109 20 1 0 1.034564 2.827599 2.306942 21 1 0 -1.493761 2.905702 2.490191 22 1 0 -1.217871 0.865083 4.180455 23 1 0 0.485710 0.383085 4.428950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404788 0.000000 3 C 2.430676 1.419069 0.000000 4 C 2.802770 2.440572 1.391767 0.000000 5 C 2.870434 2.959663 2.517972 1.894146 0.000000 6 C 2.113787 2.688117 3.007588 2.862529 1.504789 7 C 1.554069 2.309984 2.729019 2.591572 3.299169 8 C 2.561059 2.735160 2.308350 1.561927 2.862043 9 C 3.204779 2.695442 1.995536 1.957620 1.311696 10 O 2.892045 2.270846 2.275390 2.899082 2.216984 11 C 2.162386 2.267312 2.869924 3.293485 2.267058 12 O 2.630607 2.788111 3.742150 4.387809 3.477547 13 H 2.402515 3.401133 3.898788 3.624289 2.344996 14 H 3.590538 3.790497 3.147061 2.062200 1.088922 15 O 4.227415 3.460376 2.388059 2.343766 2.309718 16 H 1.099761 2.168835 3.429233 3.902527 3.787357 17 H 2.426810 3.356810 3.762912 3.432839 4.061203 18 H 3.459395 3.779677 3.242489 2.169230 3.257642 19 H 3.900302 3.438293 2.165052 1.097573 2.453250 20 H 3.429270 2.185297 1.099962 2.159375 3.310071 21 H 2.173850 1.099680 2.200353 3.441648 3.906855 22 H 1.755589 2.058310 2.687482 3.008833 3.972180 23 H 2.927540 2.907938 2.573648 2.247656 3.792279 6 7 8 9 10 6 C 0.000000 7 C 3.048154 0.000000 8 C 3.327890 1.502756 0.000000 9 C 2.249736 3.847125 3.349530 0.000000 10 O 2.192159 4.025075 4.015216 1.404296 0.000000 11 C 1.287053 3.526018 3.948062 2.267753 1.407182 12 O 2.304845 4.164483 4.880108 3.398577 2.240137 13 H 1.091199 3.157318 3.694613 3.307169 3.241271 14 H 2.353230 3.592273 2.834908 2.128016 3.267004 15 O 3.452777 4.685358 3.901827 1.209695 2.240531 16 H 2.698957 2.242043 3.531924 4.132392 3.553368 17 H 3.757866 1.070000 2.058391 4.787507 5.027062 18 H 3.887520 2.265326 1.070000 3.948602 4.819059 19 H 3.728587 3.560442 2.258738 2.363808 3.565024 20 H 3.932131 3.743378 3.205900 2.418830 2.634143 21 H 3.491497 3.195890 3.754868 3.426027 2.634780 22 H 3.685654 1.068273 2.092427 4.220332 4.186740 23 H 4.159974 1.711783 1.036447 4.069976 4.590130 11 12 13 14 15 11 C 0.000000 12 O 1.216554 0.000000 13 H 2.093744 2.729579 0.000000 14 H 3.320471 4.515000 2.877694 0.000000 15 O 3.397128 4.442208 4.493956 2.750434 0.000000 16 H 2.555851 2.521449 2.675911 4.534533 5.196945 17 H 4.394983 4.966611 3.589055 4.160568 5.627851 18 H 4.724516 5.718557 4.103329 2.856424 4.410052 19 H 4.187455 5.325476 4.500079 2.260000 2.221400 20 H 3.590660 4.359879 4.899017 3.902699 2.298483 21 H 2.715687 2.811089 4.178945 4.813429 4.065360 22 H 3.823360 4.277507 3.920743 4.404667 4.956446 23 H 4.587167 5.387675 4.525504 3.838333 4.500091 16 17 18 19 20 16 H 0.000000 17 H 2.806910 0.000000 18 H 4.372220 2.384310 0.000000 19 H 5.000051 4.284509 2.474062 0.000000 20 H 4.340385 4.758801 4.064720 2.491728 0.000000 21 H 2.495292 4.174705 4.817915 4.354070 2.536161 22 H 2.245673 1.736440 2.992376 3.961092 3.526328 23 H 3.775847 2.141550 1.679613 2.822688 3.283262 21 22 23 21 H 0.000000 22 H 2.664065 0.000000 23 H 3.747092 1.787808 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 -0.457400 -1.594101 -0.133618 2 6 0 -0.217731 -0.727615 -1.213058 3 6 0 -0.611925 0.630900 -1.099888 4 6 0 -1.225100 1.094493 0.060334 5 6 0 0.201074 0.818201 1.275850 6 6 0 0.729582 -0.590536 1.298870 7 6 0 -1.973604 -1.385477 0.136073 8 6 0 -2.371518 0.056535 0.279394 9 6 0 0.707582 1.372688 0.200425 10 8 0 1.558509 0.456892 -0.439330 11 6 0 1.492536 -0.753565 0.275236 12 8 0 2.171934 -1.675915 -0.134267 13 1 0 0.546780 -1.372482 2.037692 14 1 0 -0.475306 1.316695 1.968501 15 8 0 0.631433 2.488728 -0.260030 16 1 0 -0.153282 -2.648366 -0.207867 17 1 0 -2.722674 -1.934138 0.667829 18 1 0 -3.022061 0.399103 1.056788 19 1 0 -1.525314 2.146612 0.147424 20 1 0 -0.429511 1.324464 -1.933921 21 1 0 0.269162 -1.106179 -2.123509 22 1 0 -2.036367 -1.639224 -0.899726 23 1 0 -2.987409 -0.173266 -0.521911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2921575 1.1730432 0.8082664 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 494.1755886481 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=895364. SCF Done: E(RAM1) = 0.301638756182 A.U. after 17 cycles Convg = 0.4806D-08 -V/T = 1.0063 ********************************************************************** 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 -- -1.68406 -1.48041 -1.45555 -1.36608 -1.25823 Alpha occ. eigenvalues -- -1.21450 -1.18796 -1.03449 -0.89954 -0.88250 Alpha occ. eigenvalues -- -0.83425 -0.79436 -0.70347 -0.68630 -0.66166 Alpha occ. eigenvalues -- -0.65646 -0.62234 -0.60466 -0.58933 -0.57222 Alpha occ. eigenvalues -- -0.56385 -0.55515 -0.53988 -0.53240 -0.52250 Alpha occ. eigenvalues -- -0.49330 -0.45619 -0.45276 -0.44040 -0.43416 Alpha occ. eigenvalues -- -0.41493 -0.41241 -0.36938 -0.35441 Alpha virt. eigenvalues -- -0.04347 -0.02222 0.00459 0.06113 0.07175 Alpha virt. eigenvalues -- 0.08709 0.08817 0.09717 0.10420 0.10539 Alpha virt. eigenvalues -- 0.11243 0.11686 0.12129 0.12321 0.12672 Alpha virt. eigenvalues -- 0.13444 0.14033 0.14868 0.14970 0.15083 Alpha virt. eigenvalues -- 0.15524 0.15923 0.15944 0.16998 0.17423 Alpha virt. eigenvalues -- 0.20527 0.23800 0.24515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.051485 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.187645 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157921 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092062 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.171374 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215344 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 4.166274 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.180443 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.641143 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.283966 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.654776 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.334176 13 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.818074 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810043 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.340652 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836287 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871910 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890595 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.825189 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.820965 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.823406 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.920387 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.905884 Mulliken atomic charges: 1 1 C -0.051485 2 C -0.187645 3 C -0.157921 4 C -0.092062 5 C -0.171374 6 C -0.215344 7 C -0.166274 8 C -0.180443 9 C 0.358857 10 O -0.283966 11 C 0.345224 12 O -0.334176 13 H 0.181926 14 H 0.189957 15 O -0.340652 16 H 0.163713 17 H 0.128090 18 H 0.109405 19 H 0.174811 20 H 0.179035 21 H 0.176594 22 H 0.079613 23 H 0.094116 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.112228 2 C -0.011052 3 C 0.021114 4 C 0.082749 5 C 0.018584 6 C -0.033417 7 C 0.041429 8 C 0.023078 9 C 0.358857 10 O -0.283966 11 C 0.345224 12 O -0.334176 15 O -0.340652 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4420 Y= -1.8436 Z= 1.6467 Tot= 6.9000 N-N= 4.941755886481D+02 E-N=-8.884535468884D+02 KE=-4.783412315740D+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 0.005997497 -0.064909020 0.051147715 2 6 0.059148451 0.055181638 0.030667744 3 6 -0.074022236 0.097515547 0.088548202 4 6 -0.020846601 -0.082410639 0.123366797 5 6 -0.068362280 -0.210845967 0.074285945 6 6 0.087383147 -0.233304887 0.092017545 7 6 -0.014254983 -0.009457661 -0.067921470 8 6 0.008844309 -0.008527721 -0.065919065 9 6 0.030713298 0.151022490 -0.161634638 10 8 -0.004388768 0.067797197 -0.059208383 11 6 -0.069113458 0.174148846 -0.113402416 12 8 -0.046728059 0.036246624 -0.014867524 13 1 0.007490412 -0.013140555 -0.009805385 14 1 -0.004280923 -0.023809811 -0.025736864 15 8 0.078051892 0.058615101 -0.048204086 16 1 -0.003502376 -0.006418439 -0.012425679 17 1 -0.031244248 -0.031658715 -0.004723816 18 1 0.005152280 -0.036287912 -0.005835151 19 1 0.007642421 -0.005763325 -0.000265921 20 1 -0.001638264 0.007986474 0.001939537 21 1 0.002156286 0.002249782 -0.005669452 22 1 -0.010348630 0.028191408 0.067662031 23 1 0.056150833 0.047579546 0.065984335 ------------------------------------------------------------------- Cartesian Forces: Max 0.233304887 RMS 0.069819030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.193477065 RMS 0.021102381 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 --- 0.00711 0.01251 0.01733 0.02160 0.02686 Eigenvalues --- 0.02990 0.03022 0.03208 0.03349 0.03484 Eigenvalues --- 0.03499 0.03724 0.04173 0.04291 0.04561 Eigenvalues --- 0.04670 0.04875 0.05024 0.05262 0.05789 Eigenvalues --- 0.06050 0.06087 0.06284 0.06770 0.06921 Eigenvalues --- 0.07033 0.07521 0.07818 0.07959 0.08101 Eigenvalues --- 0.08257 0.08653 0.08993 0.09756 0.10011 Eigenvalues --- 0.10414 0.11429 0.12171 0.12629 0.13646 Eigenvalues --- 0.16074 0.18936 0.20217 0.20918 0.21487 Eigenvalues --- 0.23499 0.25049 0.25750 0.26308 0.27201 Eigenvalues --- 0.27902 0.29988 0.33310 0.33709 0.33718 Eigenvalues --- 0.35231 0.35728 0.37230 0.37230 0.39022 Eigenvalues --- 0.46417 0.65931 0.969271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D25 D21 D29 D26 D17 1 0.26174 0.22819 0.22418 0.21647 0.21207 D33 D135 D22 D30 D27 1 0.20862 -0.19588 0.18291 0.17891 0.17764 QST in optimization variable space. Eigenvectors 1 and 32 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00197 0.00197 0.06522 0.08653 2 R2 0.00109 -0.00109 0.01142 0.01251 3 R3 0.00979 -0.00979 0.00389 0.01733 4 R4 0.00053 -0.00053 -0.00262 0.02160 5 R5 0.00092 -0.00092 -0.00597 0.02686 6 R6 0.00000 0.00000 0.00573 0.02990 7 R7 0.01369 -0.01369 -0.00380 0.03022 8 R8 0.00453 -0.00453 -0.00181 0.03208 9 R9 0.00048 -0.00048 -0.00617 0.03349 10 R10 0.00000 0.00000 0.00365 0.03484 11 R11 0.00025 -0.00025 -0.00259 0.03499 12 R12 -0.00002 0.00002 0.00217 0.03724 13 R13 -0.00057 0.00057 0.00320 0.04173 14 R14 -0.00074 0.00074 -0.00077 0.04291 15 R15 -0.00001 0.00001 -0.00255 0.04561 16 R16 -0.00135 0.00135 -0.00480 0.04670 17 R17 -0.01547 0.01547 -0.00225 0.04875 18 R18 -0.00122 0.00122 -0.00017 0.05024 19 R19 -0.00039 0.00039 -0.01978 0.05262 20 R20 0.00119 -0.00119 0.00641 0.05789 21 R21 0.00056 -0.00056 0.00726 0.06050 22 R22 0.14120 -0.14120 0.02327 0.06087 23 R23 -0.16222 0.16222 -0.00916 0.06284 24 R24 0.00042 -0.00042 0.02685 0.06770 25 R25 -0.18563 0.18563 -0.00353 0.06921 26 R26 0.00002 -0.00002 0.00133 0.07033 27 R27 -0.00748 0.00748 0.01208 0.07521 28 R28 0.00000 0.00000 0.00680 0.07818 29 R29 -0.00045 0.00045 0.01863 0.07959 30 R30 0.30914 -0.30914 0.00061 0.08101 31 R31 0.00000 0.00000 0.01140 0.08257 32 R32 -0.00051 0.00051 0.00408 0.00711 33 R33 0.00074 -0.00074 0.00747 0.08993 34 R34 0.00202 -0.00202 0.00086 0.09756 35 R35 -0.00109 0.00109 0.00632 0.10011 36 R36 0.00056 -0.00056 0.00838 0.10414 37 R37 0.00021 -0.00021 0.00234 0.11429 38 R38 0.00000 0.00000 -0.00738 0.12171 39 R39 0.00082 -0.00082 -0.00684 0.12629 40 R40 -0.00182 0.00182 0.00922 0.13646 41 R41 -0.07531 0.07531 -0.00094 0.16074 42 A1 -0.02285 0.02285 -0.00545 0.18936 43 A2 0.02338 -0.02338 -0.01848 0.20217 44 A3 -0.02345 0.02345 0.00372 0.20918 45 A4 -0.00703 0.00703 0.01520 0.21487 46 A5 0.00080 -0.00080 0.00519 0.23499 47 A6 -0.01802 0.01802 -0.00500 0.25049 48 A7 -0.03974 0.03974 0.00559 0.25750 49 A8 -0.00098 0.00098 0.01285 0.26308 50 A9 0.01963 -0.01963 0.00671 0.27201 51 A10 -0.04105 0.04105 0.00854 0.27902 52 A11 0.00002 -0.00002 0.03340 0.29988 53 A12 -0.01144 0.01144 -0.01509 0.33310 54 A13 -0.00961 0.00961 0.00124 0.33709 55 A14 -0.00148 0.00148 0.00035 0.33718 56 A15 -0.00009 0.00009 -0.02220 0.35231 57 A16 -0.00478 0.00478 0.03350 0.35728 58 A17 0.00969 -0.00969 0.01619 0.37230 59 A18 0.00551 -0.00551 0.01493 0.37230 60 A19 0.00155 -0.00155 0.04318 0.39022 61 A20 0.00292 -0.00292 0.15138 0.46417 62 A21 0.00160 -0.00160 0.00493 0.65931 63 A22 0.00067 -0.00067 0.02945 0.96927 64 A23 -0.00364 0.00364 0.000001000.00000 65 A24 -0.00029 0.00029 0.000001000.00000 66 A25 0.00072 -0.00072 0.000001000.00000 67 A26 0.00012 -0.00012 0.000001000.00000 68 A27 -0.00008 0.00008 0.000001000.00000 69 A28 -0.02329 0.02329 0.000001000.00000 70 A29 0.02947 -0.02947 0.000001000.00000 71 A30 -0.02345 0.02345 0.000001000.00000 72 A31 -0.00077 0.00077 0.000001000.00000 73 A32 0.03836 -0.03836 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0.03112 -0.03112 0.000001000.00000 305 D171 0.00411 -0.00411 0.000001000.00000 306 D172 -0.02456 0.02456 0.000001000.00000 307 D173 -0.18717 0.18717 0.000001000.00000 308 D174 -0.13540 0.13540 0.000001000.00000 309 D175 -0.11816 0.11816 0.000001000.00000 RFO step: Lambda0=1.215258041D-01 Lambda=-8.08184990D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.01544827 RMS(Int)= 0.00153049 Iteration 2 RMS(Cart)= 0.00081985 RMS(Int)= 0.00053229 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00053226 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65467 0.08126 0.00000 0.01670 0.01574 2.67041 R2 3.99448 0.01082 0.00000 0.00559 0.00599 4.00047 R3 2.93676 -0.01726 0.00000 -0.00108 -0.00114 2.93562 R4 4.08632 0.05238 0.00000 0.02990 0.02974 4.11606 R5 4.54010 0.01276 0.00000 0.00850 0.00882 4.54892 R6 2.07825 0.00248 0.00000 0.00075 0.00075 2.07900 R7 2.68165 -0.02543 0.00000 -0.00093 -0.00146 2.68019 R8 4.29128 0.01937 0.00000 0.02354 0.02359 4.31486 R9 4.28460 0.02864 0.00000 0.02181 0.02186 4.30646 R10 2.07809 0.00070 0.00000 0.00021 0.00021 2.07830 R11 2.63006 0.07223 0.00000 0.02155 0.02207 2.65212 R12 3.77102 0.02573 0.00000 0.02197 0.02204 3.79305 R13 4.29986 0.02651 0.00000 0.02161 0.02149 4.32135 R14 4.51278 0.03798 0.00000 0.01989 0.01940 4.53218 R15 2.07863 0.00093 0.00000 0.00078 0.00076 2.07938 R16 3.57942 0.01979 0.00000 0.00818 0.00819 3.58761 R17 2.95161 -0.01710 0.00000 -0.01393 -0.01370 2.93791 R18 3.69937 0.04741 0.00000 0.02710 0.02690 3.72627 R19 3.89699 0.02175 0.00000 0.01389 0.01372 3.91072 R20 4.42908 0.05993 0.00000 0.03367 0.03420 4.46327 R21 2.07411 0.00228 0.00000 0.00217 0.00232 2.07643 R22 2.84364 -0.03856 0.00000 0.05747 0.05791 2.90155 R23 2.47875 0.15539 0.00000 -0.03821 -0.03816 2.44059 R24 2.05776 -0.01315 0.00000 -0.00024 -0.00004 2.05773 R25 2.43218 0.19348 0.00000 -0.04695 -0.04704 2.38514 R26 2.06207 -0.01170 0.00000 -0.00101 -0.00105 2.06101 R27 2.83980 0.02022 0.00000 0.00174 -0.00048 2.83932 R28 2.02201 0.02985 0.00000 0.00831 0.00831 2.03032 R29 2.01874 0.04745 0.00000 0.01348 0.01365 2.03239 R30 3.23480 0.04546 0.00000 0.17283 0.17262 3.40742 R31 2.02201 0.03238 0.00000 0.00901 0.00901 2.03102 R32 1.95860 0.04380 0.00000 0.01537 0.01867 1.97727 R33 2.65373 0.03819 0.00000 0.00874 0.00916 2.66289 R34 2.28599 0.02869 0.00000 0.00843 0.00895 2.29494 R35 4.46695 0.01599 0.00000 0.00896 0.00859 4.47554 R36 4.57093 0.00475 0.00000 0.01088 0.01113 4.58206 R37 2.65919 0.03896 0.00000 0.00910 0.00927 2.66846 R38 2.29895 0.05889 0.00000 0.00707 0.00707 2.30603 R39 4.19784 0.01644 0.00000 0.01679 0.01718 4.21502 R40 4.34350 0.00832 0.00000 0.00626 0.00544 4.34894 R41 3.31758 0.02546 0.00000 -0.01696 -0.01730 3.30028 A1 1.70327 0.01662 0.00000 -0.00734 -0.00725 1.69602 A2 1.78953 0.01805 0.00000 0.01732 0.01734 1.80688 A3 2.17274 0.01168 0.00000 -0.00887 -0.00884 2.16390 A4 2.08545 -0.01088 0.00000 -0.00480 -0.00511 2.08034 A5 1.94606 -0.02334 0.00000 -0.00360 -0.00394 1.94213 A6 1.92367 0.00084 0.00000 -0.01172 -0.01165 1.91202 A7 2.48945 0.01787 0.00000 -0.01527 -0.01564 2.47381 A8 1.81168 -0.02306 0.00000 -0.00613 -0.00637 1.80531 A9 1.99347 -0.00073 0.00000 0.00876 0.00885 2.00232 A10 0.94759 0.03629 0.00000 -0.01277 -0.01284 0.93475 A11 1.70725 -0.01290 0.00000 -0.00407 -0.00413 1.70312 A12 1.60467 0.00077 0.00000 -0.00770 -0.00761 1.59705 A13 2.07352 -0.01414 0.00000 -0.00828 -0.00830 2.06523 A14 1.76540 0.00560 0.00000 0.00061 0.00063 1.76602 A15 2.09368 0.01610 0.00000 0.00487 0.00492 2.09860 A16 1.73974 0.01134 0.00000 -0.00068 -0.00065 1.73910 A17 2.11598 -0.00195 0.00000 0.00342 0.00338 2.11936 A18 1.68639 -0.01387 0.00000 -0.00122 -0.00116 1.68523 A19 1.77781 -0.01171 0.00000 -0.00212 -0.00205 1.77576 A20 2.10336 -0.01023 0.00000 -0.00350 -0.00356 2.09980 A21 1.79687 0.00448 0.00000 0.00112 0.00132 1.79819 A22 2.25002 0.00891 0.00000 -0.00006 0.00011 2.25012 A23 2.09104 0.00959 0.00000 0.00154 0.00131 2.09235 A24 1.77595 0.00564 0.00000 -0.00067 -0.00074 1.77521 A25 2.08878 0.00063 0.00000 0.00195 0.00224 2.09101 A26 1.00126 0.00704 0.00000 -0.00268 -0.00264 0.99862 A27 1.68117 -0.00954 0.00000 -0.00480 -0.00483 1.67634 A28 1.72607 0.01745 0.00000 -0.00738 -0.00736 1.71871 A29 1.79152 0.01932 0.00000 0.02091 0.02033 1.81185 A30 2.27453 0.00963 0.00000 -0.00966 -0.00957 2.26496 A31 2.10129 -0.01869 0.00000 -0.00661 -0.00700 2.09428 A32 1.94518 -0.02528 0.00000 0.01535 0.01570 1.96088 A33 1.13523 0.03322 0.00000 -0.01729 -0.01693 1.11829 A34 1.87010 -0.00254 0.00000 -0.01514 -0.01514 1.85495 A35 2.51329 0.01015 0.00000 0.00830 0.00830 2.52159 A36 1.78104 -0.02277 0.00000 0.00465 0.00517 1.78621 A37 3.05075 0.01010 0.00000 0.00950 0.00873 3.05948 A38 2.00990 0.00807 0.00000 -0.00505 -0.00474 2.00516 A39 1.11466 0.02721 0.00000 -0.01277 -0.01259 1.10206 A40 1.34321 0.02525 0.00000 -0.01410 -0.01358 1.32963 A41 1.49346 0.00206 0.00000 -0.00803 -0.00802 1.48544 A42 1.99415 0.00123 0.00000 -0.01446 -0.01463 1.97951 A43 1.84696 0.00131 0.00000 -0.00929 -0.00949 1.83746 A44 2.26139 0.00480 0.00000 -0.00504 -0.00489 2.25650 A45 2.17469 -0.00612 0.00000 0.01432 0.01437 2.18905 A46 1.80995 0.00502 0.00000 -0.00568 -0.00591 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0.00163 0.00000 0.02575 0.02496 0.96037 D102 1.97131 0.00258 0.00000 0.02682 0.02589 1.99720 D103 2.22257 -0.00867 0.00000 0.00701 0.00711 2.22968 D104 -3.02471 -0.00773 0.00000 0.00809 0.00804 -3.01667 D105 2.30754 0.00606 0.00000 -0.00067 -0.00056 2.30698 D106 1.46083 -0.00823 0.00000 0.12590 0.12655 1.58738 D107 2.84960 -0.00422 0.00000 -0.00124 -0.00115 2.84845 D108 0.00602 0.00234 0.00000 -0.00044 -0.00031 0.00571 D109 1.36739 -0.00758 0.00000 0.01696 0.01702 1.38441 D110 -1.79291 -0.01194 0.00000 0.00547 0.00565 -1.78726 D111 -1.35224 0.01484 0.00000 -0.01118 -0.01096 -1.36320 D112 0.00913 0.00491 0.00000 0.00623 0.00637 0.01550 D113 3.13202 0.00055 0.00000 -0.00526 -0.00500 3.12702 D114 1.77071 0.01438 0.00000 -0.01164 -0.01159 1.75912 D115 3.13208 0.00446 0.00000 0.00576 0.00574 3.13782 D116 -0.02822 0.00009 0.00000 -0.00573 -0.00563 -0.03385 D117 1.42472 -0.00505 0.00000 -0.00541 -0.00556 1.41917 D118 -0.04101 0.00301 0.00000 -0.00805 -0.00810 -0.04910 D119 -3.10046 -0.01826 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-0.00547 0.00000 0.00452 0.00397 -1.48989 D138 2.37941 -0.00415 0.00000 -0.00699 -0.00768 2.37173 D139 0.00638 0.01106 0.00000 0.00432 0.00446 0.01084 D140 -1.23777 0.01341 0.00000 0.00468 0.00486 -1.23291 D141 1.30218 -0.01248 0.00000 0.00716 0.00721 1.30940 D142 0.05803 -0.01013 0.00000 0.00752 0.00761 0.06564 D143 -1.90766 0.00434 0.00000 0.00330 0.00380 -1.90386 D144 3.13138 0.00670 0.00000 0.00366 0.00419 3.13557 D145 -0.35170 0.00516 0.00000 0.00403 0.00398 -0.34772 D146 -1.59585 0.00752 0.00000 0.00440 0.00438 -1.59147 D147 -0.82041 0.00037 0.00000 0.00223 0.00231 -0.81810 D148 -2.06456 0.00272 0.00000 0.00259 0.00271 -2.06185 D149 2.61666 0.01280 0.00000 -0.00206 -0.00258 2.61407 D150 -2.60924 0.00146 0.00000 -0.00254 -0.00299 -2.61224 D151 0.16910 -0.02089 0.00000 -0.00538 -0.00538 0.16372 D152 -1.12935 0.01593 0.00000 -0.00350 -0.00340 -1.13275 D153 2.06495 0.00501 0.00000 0.00125 0.00118 2.06613 D154 1.24686 -0.02322 0.00000 -0.00497 -0.00495 1.24192 D155 -0.05158 0.01360 0.00000 -0.00309 -0.00298 -0.05455 D156 -3.14047 0.00268 0.00000 0.00165 0.00161 -3.13886 D157 -0.89324 0.01247 0.00000 0.01337 0.01330 -0.87994 D158 -3.05951 0.01243 0.00000 0.00702 0.00706 -3.05245 D159 -2.75594 -0.00897 0.00000 -0.00153 -0.00158 -2.75753 D160 1.36096 -0.00900 0.00000 -0.00788 -0.00781 1.35315 D161 1.29417 0.00942 0.00000 -0.00113 -0.00117 1.29300 D162 -0.87211 0.00938 0.00000 -0.00747 -0.00740 -0.87951 D163 0.78572 -0.00985 0.00000 -0.01319 -0.01327 0.77245 D164 3.04983 -0.01453 0.00000 -0.00548 -0.00537 3.04446 D165 2.66078 0.01242 0.00000 0.01108 0.01054 2.67132 D166 -1.35829 0.00774 0.00000 0.01879 0.01844 -1.33986 D167 -1.40903 0.00365 0.00000 0.00417 0.00411 -1.40492 D168 0.85508 -0.00102 0.00000 0.01188 0.01201 0.86709 D169 -1.97902 0.00419 0.00000 0.00239 0.00252 -1.97650 D170 1.24471 -0.01708 0.00000 0.00693 0.00660 1.25132 D171 1.76550 -0.00681 0.00000 -0.00241 -0.00273 1.76277 D172 -1.44136 0.00654 0.00000 -0.00842 -0.00855 -1.44991 D173 2.11275 0.00094 0.00000 -0.08774 -0.08817 2.02458 D174 -1.45359 -0.01071 0.00000 -0.07309 -0.07154 -1.52513 D175 0.56464 -0.00923 0.00000 -0.06667 -0.06637 0.49827 Item Value Threshold Converged? Maximum Force 0.193477 0.000450 NO RMS Force 0.021102 0.000300 NO Maximum Displacement 0.182219 0.001800 NO RMS Displacement 0.016034 0.001200 NO Predicted change in Energy=-2.647861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681901 0.737029 2.502576 2 6 0 -0.967485 1.955082 2.449052 3 6 0 0.446471 1.902289 2.351533 4 6 0 1.107727 0.665161 2.307836 5 6 0 0.422551 0.040045 0.651337 6 6 0 -1.111671 0.012107 0.597104 7 6 0 -0.974156 -0.049637 3.639899 8 6 0 0.522326 -0.111610 3.520662 9 6 0 0.747109 1.276613 0.468188 10 8 0 -0.410943 2.045301 0.236429 11 6 0 -1.522028 1.185240 0.377070 12 8 0 -2.624844 1.679332 0.207374 13 1 0 -1.771129 -0.850966 0.695689 14 1 0 1.121393 -0.777028 0.823726 15 8 0 1.820022 1.839666 0.386490 16 1 0 -2.779476 0.761339 2.573889 17 1 0 -1.287313 -0.884178 4.239736 18 1 0 1.041240 -1.034392 3.705948 19 1 0 2.202550 0.630277 2.221195 20 1 0 1.027959 2.835259 2.304223 21 1 0 -1.504619 2.914196 2.482643 22 1 0 -1.196663 0.855753 4.176041 23 1 0 0.582136 0.434381 4.411231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413120 0.000000 3 C 2.431175 1.418298 0.000000 4 C 2.797341 2.447518 1.403444 0.000000 5 C 2.888182 2.971758 2.521744 1.898480 0.000000 6 C 2.116955 2.688057 3.013074 2.877292 1.535434 7 C 1.553464 2.331749 2.736436 2.572851 3.300051 8 C 2.572023 2.763892 2.329894 1.554676 2.875062 9 C 3.214028 2.706284 2.007197 1.971857 1.291503 10 O 2.909009 2.283327 2.286761 2.915797 2.210863 11 C 2.178126 2.278878 2.878828 3.303627 2.273342 12 O 2.654247 2.801427 3.752346 4.401428 3.488693 13 H 2.407183 3.405000 3.903842 3.631180 2.368143 14 H 3.601301 3.803882 3.157286 2.069463 1.088902 15 O 4.237581 3.469536 2.398324 2.361862 2.293840 16 H 1.100158 2.173458 3.428986 3.897484 3.803873 17 H 2.408679 3.371977 3.786254 3.445128 4.080984 18 H 3.464323 3.814671 3.288205 2.201732 3.296641 19 H 3.896092 3.443276 2.172284 1.098800 2.445655 20 H 3.432966 2.185746 1.100363 2.171566 3.303297 21 H 2.184464 1.099792 2.201794 3.451531 3.915151 22 H 1.746435 2.059984 2.669074 2.972664 3.963682 23 H 2.976646 2.926432 2.532887 2.180316 3.783883 6 7 8 9 10 6 C 0.000000 7 C 3.046526 0.000000 8 C 3.351484 1.502503 0.000000 9 C 2.251812 3.844664 3.360846 0.000000 10 O 2.180593 4.036035 4.038496 1.409142 0.000000 11 C 1.262161 3.531450 3.967792 2.272803 1.412088 12 O 2.284999 4.182861 4.908159 3.405918 2.244133 13 H 1.090642 3.153674 3.713092 3.304523 3.232552 14 H 2.379216 3.584864 2.841676 2.117530 3.264738 15 O 3.461091 4.686316 3.913378 1.214432 2.245442 16 H 2.692695 2.247941 3.544053 4.139600 3.566823 17 H 3.755389 1.074398 2.094927 4.799215 5.037493 18 H 3.923659 2.244087 1.074770 3.988778 4.861164 19 H 3.742174 3.544921 2.249925 2.368352 3.573785 20 H 3.932233 3.757009 3.227913 2.424722 2.640122 21 H 3.483071 3.225668 3.787016 3.436566 2.645105 22 H 3.678009 1.075494 2.078517 4.207558 4.189621 23 H 4.194623 1.803128 1.046326 4.035363 4.583693 11 12 13 14 15 11 C 0.000000 12 O 1.220297 0.000000 13 H 2.075983 2.714717 0.000000 14 H 3.322300 4.521934 2.896299 0.000000 15 O 3.405533 4.451362 4.497940 2.743418 0.000000 16 H 2.566493 2.543033 2.672812 4.543834 5.206043 17 H 4.388368 4.961906 3.577072 4.181204 5.649987 18 H 4.751688 5.748433 4.123678 2.894799 4.459318 19 H 4.193002 5.334766 4.506814 2.258833 2.230492 20 H 3.597070 4.367598 4.900053 3.905024 2.301362 21 H 2.724524 2.820752 4.176203 4.824218 4.074520 22 H 3.827088 4.297476 3.918641 4.390600 4.942587 23 H 4.611481 5.432038 4.582054 3.824722 4.439113 16 17 18 19 20 16 H 0.000000 17 H 2.776567 0.000000 18 H 4.370821 2.393669 0.000000 19 H 4.996214 4.306649 2.514808 0.000000 20 H 4.344010 4.789666 4.115727 2.499700 0.000000 21 H 2.503673 4.190733 4.854814 4.362080 2.540082 22 H 2.254130 1.743454 2.966790 3.927711 3.517256 23 H 3.844888 2.294090 1.692778 2.731369 3.225284 21 22 23 21 H 0.000000 22 H 2.683211 0.000000 23 H 3.771403 1.843094 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 -0.440251 -1.606238 -0.141987 2 6 0 -0.200443 -0.732485 -1.226401 3 6 0 -0.621968 0.616678 -1.109581 4 6 0 -1.258207 1.061230 0.059704 5 6 0 0.187950 0.834496 1.268607 6 6 0 0.753295 -0.592998 1.282897 7 6 0 -1.953580 -1.414164 0.151598 8 6 0 -2.388018 0.017762 0.287120 9 6 0 0.681061 1.385254 0.209604 10 8 0 1.558135 0.487797 -0.431483 11 6 0 1.508609 -0.730330 0.281054 12 8 0 2.213791 -1.637215 -0.130531 13 1 0 0.583581 -1.374699 2.024275 14 1 0 -0.496963 1.311892 1.967675 15 8 0 0.585486 2.503812 -0.253580 16 1 0 -0.115258 -2.654716 -0.215615 17 1 0 -2.666715 -2.021440 0.677891 18 1 0 -3.060277 0.306093 1.074561 19 1 0 -1.572783 2.110243 0.149002 20 1 0 -0.444622 1.320056 -1.936990 21 1 0 0.301496 -1.100021 -2.133327 22 1 0 -2.014957 -1.650013 -0.895921 23 1 0 -2.983491 -0.117772 -0.562491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2901450 1.1636360 0.8031655 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 493.3734041707 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=895364. SCF Done: E(RAM1) = 0.296741233000 A.U. after 14 cycles Convg = 0.9446D-08 -V/T = 1.0062 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 0.010711009 -0.058596000 0.044276817 2 6 0.058433156 0.045843075 0.030387273 3 6 -0.071743753 0.085948527 0.085964133 4 6 -0.021736704 -0.074822438 0.110868215 5 6 -0.089520106 -0.241175429 0.082709868 6 6 0.113593372 -0.275303417 0.102991829 7 6 -0.012152469 0.000287858 -0.056370647 8 6 0.003174435 -0.004528097 -0.056172182 9 6 0.042527775 0.185683308 -0.166616361 10 8 -0.002489893 0.065838736 -0.055367589 11 6 -0.083050669 0.216089006 -0.120615248 12 8 -0.042557937 0.036254754 -0.013652083 13 1 0.007964191 -0.014184568 -0.009513466 14 1 -0.004935928 -0.023787810 -0.025913101 15 8 0.069726408 0.055745790 -0.044528261 16 1 -0.002779360 -0.006458652 -0.011722072 17 1 -0.025807074 -0.027229526 -0.007042998 18 1 0.005121049 -0.031129512 -0.007103703 19 1 0.007064945 -0.004751619 -0.000203112 20 1 -0.001446718 0.006703234 0.001960928 21 1 0.002048600 0.001300149 -0.005501312 22 1 -0.008503831 0.023364595 0.066601070 23 1 0.046359500 0.038908036 0.054562005 ------------------------------------------------------------------- Cartesian Forces: Max 0.275303417 RMS 0.075956481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.223287559 RMS 0.022772443 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 --- 0.00698 0.01298 0.01777 0.02193 0.02674 Eigenvalues --- 0.02984 0.03015 0.03285 0.03361 0.03494 Eigenvalues --- 0.03525 0.03727 0.04194 0.04317 0.04592 Eigenvalues --- 0.04712 0.04900 0.04980 0.05177 0.05782 Eigenvalues --- 0.06020 0.06100 0.06288 0.06724 0.06945 Eigenvalues --- 0.07049 0.07515 0.07805 0.07929 0.08118 Eigenvalues --- 0.08122 0.08320 0.09028 0.09733 0.09976 Eigenvalues --- 0.10362 0.11294 0.12154 0.12676 0.13733 Eigenvalues --- 0.16449 0.19112 0.20358 0.21002 0.22059 Eigenvalues --- 0.23801 0.25246 0.25794 0.26402 0.27255 Eigenvalues --- 0.28017 0.29709 0.33364 0.33709 0.33717 Eigenvalues --- 0.35245 0.35723 0.37229 0.37250 0.38980 Eigenvalues --- 0.45619 0.67148 0.968991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D25 D21 D29 D26 D17 1 0.25677 0.22682 0.22290 0.21402 0.21165 D33 D135 D22 D137 D30 1 0.20656 -0.20338 0.18406 -0.18146 0.18014 QST in optimization variable space. Eigenvectors 1 and 31 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00938 0.00938 0.09947 0.08122 2 R2 0.00136 -0.00136 0.01252 0.01298 3 R3 0.01108 -0.01108 0.00288 0.01777 4 R4 -0.00638 0.00638 -0.00254 0.02193 5 R5 0.00041 -0.00041 -0.00796 0.02674 6 R6 -0.00016 0.00016 0.00719 0.02984 7 R7 0.01316 -0.01316 -0.00291 0.03015 8 R8 0.00022 -0.00022 -0.00205 0.03285 9 R9 -0.00366 0.00366 -0.00725 0.03361 10 R10 -0.00004 0.00004 0.00389 0.03494 11 R11 -0.00262 0.00262 0.00384 0.03525 12 R12 -0.00428 0.00428 0.00263 0.03727 13 R13 -0.00567 0.00567 0.00143 0.04194 14 R14 -0.00649 0.00649 -0.00047 0.04317 15 R15 -0.00031 0.00031 -0.00300 0.04592 16 R16 -0.00308 0.00308 0.00189 0.04712 17 R17 -0.01292 0.01292 -0.00557 0.04900 18 R18 -0.00791 0.00791 -0.01307 0.04980 19 R19 -0.00386 0.00386 0.01895 0.05177 20 R20 -0.00389 0.00389 0.00804 0.05782 21 R21 0.00072 -0.00072 0.00673 0.06020 22 R22 0.14433 -0.14433 0.02095 0.06100 23 R23 -0.17001 0.17001 -0.00760 0.06288 24 R24 0.00118 -0.00118 0.02483 0.06724 25 R25 -0.19463 0.19463 0.00861 0.06945 26 R26 -0.00004 0.00004 -0.00013 0.07049 27 R27 -0.01669 0.01669 0.01110 0.07515 28 R28 -0.00174 0.00174 0.01051 0.07805 29 R29 -0.00247 0.00247 0.01530 0.07929 30 R30 0.30171 -0.30171 0.00434 0.08118 31 R31 -0.00189 0.00189 0.00587 0.00698 32 R32 0.00934 -0.00934 0.01553 0.08320 33 R33 0.00075 -0.00075 0.00669 0.09028 34 R34 0.00240 -0.00240 0.00197 0.09733 35 R35 -0.00440 0.00440 0.00594 0.09976 36 R36 -0.00079 0.00079 0.00744 0.10362 37 R37 -0.00098 0.00098 0.00138 0.11294 38 R38 -0.00148 0.00148 -0.00819 0.12154 39 R39 -0.00136 0.00136 -0.00208 0.12676 40 R40 -0.00618 0.00618 0.01060 0.13733 41 R41 -0.08090 0.08090 -0.00052 0.16449 42 A1 -0.02320 0.02320 -0.00153 0.19112 43 A2 0.02225 -0.02225 -0.01970 0.20358 44 A3 -0.02377 0.02377 0.00448 0.21002 45 A4 -0.00789 0.00789 0.01262 0.22059 46 A5 0.00013 -0.00013 0.00219 0.23801 47 A6 -0.01707 0.01707 -0.00866 0.25246 48 A7 -0.04201 0.04201 0.00435 0.25794 49 A8 -0.00099 0.00099 0.01740 0.26402 50 A9 0.02027 -0.02027 0.00753 0.27255 51 A10 -0.04258 0.04258 0.00992 0.28017 52 A11 0.00057 -0.00057 0.02550 0.29709 53 A12 -0.01064 0.01064 -0.03505 0.33364 54 A13 -0.00900 0.00900 0.00089 0.33709 55 A14 -0.00174 0.00174 0.00018 0.33717 56 A15 -0.00082 0.00082 -0.02371 0.35245 57 A16 -0.00497 0.00497 0.03475 0.35723 58 A17 0.00982 -0.00982 0.00300 0.37229 59 A18 0.00651 -0.00651 0.01843 0.37250 60 A19 0.00239 -0.00239 0.04813 0.38980 61 A20 0.00362 -0.00362 0.16149 0.45619 62 A21 0.00240 -0.00240 0.00204 0.67148 63 A22 0.00148 -0.00148 0.02670 0.96899 64 A23 -0.00511 0.00511 0.000001000.00000 65 A24 -0.00046 0.00046 0.000001000.00000 66 A25 0.00151 -0.00151 0.000001000.00000 67 A26 0.00087 -0.00087 0.000001000.00000 68 A27 0.00074 -0.00074 0.000001000.00000 69 A28 -0.02399 0.02399 0.000001000.00000 70 A29 0.02629 -0.02629 0.000001000.00000 71 A30 -0.02344 0.02344 0.000001000.00000 72 A31 -0.00085 0.00085 0.000001000.00000 73 A32 0.04031 -0.04031 0.000001000.00000 74 A33 -0.04771 0.04771 0.000001000.00000 75 A34 -0.01969 0.01969 0.000001000.00000 76 A35 0.00478 -0.00478 0.000001000.00000 77 A36 0.02258 -0.02258 0.000001000.00000 78 A37 0.01025 -0.01025 0.000001000.00000 79 A38 -0.01801 0.01801 0.000001000.00000 80 A39 -0.03760 0.03760 0.000001000.00000 81 A40 -0.04128 0.04128 0.000001000.00000 82 A41 -0.01344 0.01344 0.000001000.00000 83 A42 -0.02723 0.02723 0.000001000.00000 84 A43 -0.02041 0.02041 0.000001000.00000 85 A44 -0.00439 0.00439 0.000001000.00000 86 A45 0.02458 -0.02458 0.000001000.00000 87 A46 -0.01458 0.01458 0.000001000.00000 88 A47 0.00412 -0.00412 0.000001000.00000 89 A48 -0.01339 0.01339 0.000001000.00000 90 A49 0.00912 -0.00912 0.000001000.00000 91 A50 0.03026 -0.03026 0.000001000.00000 92 A51 -0.06678 0.06678 0.000001000.00000 93 A52 -0.04956 0.04956 0.000001000.00000 94 A53 -0.09168 0.09168 0.000001000.00000 95 A54 0.07936 -0.07936 0.000001000.00000 96 A55 -0.05931 0.05931 0.000001000.00000 97 A56 0.00331 -0.00331 0.000001000.00000 98 A57 0.14820 -0.14820 0.000001000.00000 99 A58 -0.03988 0.03988 0.000001000.00000 100 A59 -0.02495 0.02495 0.000001000.00000 101 A60 0.10595 -0.10595 0.000001000.00000 102 A61 -0.21156 0.21156 0.000001000.00000 103 A62 -0.08329 0.08329 0.000001000.00000 104 A63 0.00561 -0.00561 0.000001000.00000 105 A64 0.02924 -0.02924 0.000001000.00000 106 A65 0.00042 -0.00042 0.000001000.00000 107 A66 -0.00066 0.00066 0.000001000.00000 108 A67 0.00061 -0.00061 0.000001000.00000 109 A68 0.01017 -0.01017 0.000001000.00000 110 A69 -0.00834 0.00834 0.000001000.00000 111 A70 0.01122 -0.01122 0.000001000.00000 112 A71 0.02771 -0.02771 0.000001000.00000 113 A72 -0.00402 0.00402 0.000001000.00000 114 A73 -0.00072 0.00072 0.000001000.00000 115 A74 -0.00150 0.00150 0.000001000.00000 116 A75 0.00036 -0.00036 0.000001000.00000 117 A76 0.00422 -0.00422 0.000001000.00000 118 A77 0.00010 -0.00010 0.000001000.00000 119 A78 0.00046 -0.00046 0.000001000.00000 120 A79 -0.00159 0.00159 0.000001000.00000 121 A80 -0.00103 0.00103 0.000001000.00000 122 A81 0.02685 -0.02685 0.000001000.00000 123 A82 -0.00461 0.00461 0.000001000.00000 124 A83 0.00367 -0.00367 0.000001000.00000 125 A84 -0.00608 0.00608 0.000001000.00000 126 A85 0.00080 -0.00080 0.000001000.00000 127 A86 0.00032 -0.00032 0.000001000.00000 128 A87 0.00097 -0.00097 0.000001000.00000 129 A88 0.00084 -0.00084 0.000001000.00000 130 A89 0.02646 -0.02646 0.000001000.00000 131 A90 -0.00092 0.00092 0.000001000.00000 132 A91 0.02591 -0.02591 0.000001000.00000 133 A92 -0.00043 0.00043 0.000001000.00000 134 A93 0.18833 -0.18833 0.000001000.00000 135 D1 -0.04165 0.04165 0.000001000.00000 136 D2 -0.04757 0.04757 0.000001000.00000 137 D3 -0.04111 0.04111 0.000001000.00000 138 D4 -0.04347 0.04347 0.000001000.00000 139 D5 -0.04939 0.04939 0.000001000.00000 140 D6 -0.04293 0.04293 0.000001000.00000 141 D7 -0.04714 0.04714 0.000001000.00000 142 D8 -0.05306 0.05306 0.000001000.00000 143 D9 -0.04660 0.04660 0.000001000.00000 144 D10 -0.00132 0.00132 0.000001000.00000 145 D11 -0.00724 0.00724 0.000001000.00000 146 D12 -0.00079 0.00079 0.000001000.00000 147 D13 0.02917 -0.02917 0.000001000.00000 148 D14 0.01499 -0.01499 0.000001000.00000 149 D15 0.00146 -0.00146 0.000001000.00000 150 D16 0.04695 -0.04695 0.000001000.00000 151 D17 -0.08819 0.08819 0.000001000.00000 152 D18 -0.04130 0.04130 0.000001000.00000 153 D19 0.00677 -0.00677 0.000001000.00000 154 D20 0.03107 -0.03107 0.000001000.00000 155 D21 -0.10407 0.10407 0.000001000.00000 156 D22 -0.05718 0.05718 0.000001000.00000 157 D23 -0.00912 0.00912 0.000001000.00000 158 D24 0.07389 -0.07389 0.000001000.00000 159 D25 -0.06125 0.06125 0.000001000.00000 160 D26 -0.01436 0.01436 0.000001000.00000 161 D27 0.03371 -0.03371 0.000001000.00000 162 D28 0.03060 -0.03060 0.000001000.00000 163 D29 -0.10454 0.10454 0.000001000.00000 164 D30 -0.05765 0.05765 0.000001000.00000 165 D31 -0.00958 0.00958 0.000001000.00000 166 D32 0.02415 -0.02415 0.000001000.00000 167 D33 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0.000001000.00000 282 D148 0.00016 -0.00016 0.000001000.00000 283 D149 -0.00282 0.00282 0.000001000.00000 284 D150 -0.00232 0.00232 0.000001000.00000 285 D151 0.00093 -0.00093 0.000001000.00000 286 D152 -0.02509 0.02509 0.000001000.00000 287 D153 -0.00094 0.00094 0.000001000.00000 288 D154 0.00101 -0.00101 0.000001000.00000 289 D155 -0.02502 0.02502 0.000001000.00000 290 D156 -0.00086 0.00086 0.000001000.00000 291 D157 0.01743 -0.01743 0.000001000.00000 292 D158 0.01153 -0.01153 0.000001000.00000 293 D159 0.00325 -0.00325 0.000001000.00000 294 D160 -0.00265 0.00265 0.000001000.00000 295 D161 -0.01028 0.01028 0.000001000.00000 296 D162 -0.01618 0.01618 0.000001000.00000 297 D163 -0.02305 0.02305 0.000001000.00000 298 D164 -0.00592 0.00592 0.000001000.00000 299 D165 0.00677 -0.00677 0.000001000.00000 300 D166 0.02390 -0.02390 0.000001000.00000 301 D167 -0.00354 0.00354 0.000001000.00000 302 D168 0.01359 -0.01359 0.000001000.00000 303 D169 -0.00092 0.00092 0.000001000.00000 304 D170 0.03147 -0.03147 0.000001000.00000 305 D171 0.00392 -0.00392 0.000001000.00000 306 D172 -0.02562 0.02562 0.000001000.00000 307 D173 -0.18972 0.18972 0.000001000.00000 308 D174 -0.12784 0.12784 0.000001000.00000 309 D175 -0.11535 0.11535 0.000001000.00000 RFO step: Lambda0=1.480487994D-01 Lambda=-8.86077120D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 Iteration 1 RMS(Cart)= 0.01550360 RMS(Int)= 0.00150511 Iteration 2 RMS(Cart)= 0.00084702 RMS(Int)= 0.00050299 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00050297 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67041 0.07689 0.00000 0.01506 0.01427 2.68468 R2 4.00047 0.01159 0.00000 0.00633 0.00663 4.00709 R3 2.93562 -0.02000 0.00000 -0.00405 -0.00426 2.93136 R4 4.11606 0.05449 0.00000 0.03262 0.03244 4.14850 R5 4.54892 0.01477 0.00000 0.01081 0.01105 4.55997 R6 2.07900 0.00187 0.00000 0.00052 0.00052 2.07952 R7 2.68019 -0.02670 0.00000 -0.00414 -0.00451 2.67569 R8 4.31486 0.01878 0.00000 0.02523 0.02526 4.34012 R9 4.30646 0.02456 0.00000 0.02136 0.02138 4.32783 R10 2.07830 -0.00003 0.00000 -0.00021 -0.00021 2.07809 R11 2.65212 0.06732 0.00000 0.02155 0.02208 2.67420 R12 3.79305 0.02407 0.00000 0.02343 0.02351 3.81657 R13 4.32135 0.02550 0.00000 0.02222 0.02216 4.34351 R14 4.53218 0.03542 0.00000 0.02106 0.02052 4.55270 R15 2.07938 0.00180 0.00000 0.00092 0.00088 2.08027 R16 3.58761 0.01989 0.00000 0.00902 0.00911 3.59672 R17 2.93791 -0.01703 0.00000 -0.01465 -0.01435 2.92356 R18 3.72627 0.04805 0.00000 0.02963 0.02954 3.75581 R19 3.91072 0.02346 0.00000 0.01667 0.01653 3.92725 R20 4.46327 0.05968 0.00000 0.03815 0.03861 4.50188 R21 2.07643 0.00305 0.00000 0.00301 0.00309 2.07952 R22 2.90155 -0.05286 0.00000 0.05298 0.05339 2.95494 R23 2.44059 0.17670 0.00000 -0.02618 -0.02614 2.41444 R24 2.05773 -0.01625 0.00000 -0.00102 -0.00084 2.05689 R25 2.38514 0.22329 0.00000 -0.03216 -0.03221 2.35293 R26 2.06101 -0.01342 0.00000 -0.00153 -0.00156 2.05946 R27 2.83932 0.01276 0.00000 -0.00530 -0.00678 2.83254 R28 2.03032 0.02474 0.00000 0.00716 0.00716 2.03747 R29 2.03239 0.04278 0.00000 0.01381 0.01397 2.04636 R30 3.40742 0.03514 0.00000 0.17202 0.17114 3.57856 R31 2.03102 0.02798 0.00000 0.00844 0.00844 2.03946 R32 1.97727 0.03892 0.00000 0.02161 0.02496 2.00223 R33 2.66289 0.03740 0.00000 0.00957 0.00990 2.67279 R34 2.29494 0.02321 0.00000 0.00903 0.00928 2.30422 R35 4.47554 0.01474 0.00000 0.00853 0.00823 4.48376 R36 4.58206 0.00196 0.00000 0.01041 0.01067 4.59273 R37 2.66846 0.03673 0.00000 0.01025 0.01037 2.67883 R38 2.30603 0.05504 0.00000 0.00780 0.00780 2.31382 R39 4.21502 0.01599 0.00000 0.01832 0.01877 4.23379 R40 4.34894 0.00673 0.00000 0.00496 0.00422 4.35317 R41 3.30028 0.02483 0.00000 -0.01573 -0.01607 3.28422 A1 1.69602 0.02029 0.00000 -0.00556 -0.00548 1.69053 A2 1.80688 0.01855 0.00000 0.01862 0.01866 1.82553 A3 2.16390 0.01459 0.00000 -0.00752 -0.00749 2.15641 A4 2.08034 -0.01189 0.00000 -0.00581 -0.00608 2.07426 A5 1.94213 -0.02666 0.00000 -0.00598 -0.00624 1.93589 A6 1.91202 0.00196 0.00000 -0.01186 -0.01179 1.90023 A7 2.47381 0.02110 0.00000 -0.01446 -0.01475 2.45906 A8 1.80531 -0.02569 0.00000 -0.00871 -0.00891 1.79640 A9 2.00232 -0.00151 0.00000 0.00860 0.00861 2.01093 A10 0.93475 0.04178 0.00000 -0.00971 -0.00977 0.92499 A11 1.70312 -0.01400 0.00000 -0.00520 -0.00525 1.69787 A12 1.59705 0.00143 0.00000 -0.00770 -0.00762 1.58943 A13 2.06523 -0.01461 0.00000 -0.00867 -0.00866 2.05657 A14 1.76602 0.00730 0.00000 0.00188 0.00188 1.76790 A15 2.09860 0.01636 0.00000 0.00537 0.00540 2.10400 A16 1.73910 0.01150 0.00000 -0.00035 -0.00032 1.73878 A17 2.11936 -0.00175 0.00000 0.00330 0.00325 2.12261 A18 1.68523 -0.01542 0.00000 -0.00248 -0.00243 1.68280 A19 1.77576 -0.01405 0.00000 -0.00344 -0.00338 1.77238 A20 2.09980 -0.01075 0.00000 -0.00446 -0.00449 2.09532 A21 1.79819 0.00461 0.00000 0.00173 0.00186 1.80005 A22 2.25012 0.00820 0.00000 0.00036 0.00042 2.25054 A23 2.09235 0.00897 0.00000 0.00167 0.00145 2.09381 A24 1.77521 0.00676 0.00000 -0.00011 -0.00017 1.77504 A25 2.09101 0.00177 0.00000 0.00278 0.00301 2.09403 A26 0.99862 0.00616 0.00000 -0.00308 -0.00311 0.99551 A27 1.67634 -0.01104 0.00000 -0.00630 -0.00632 1.67002 A28 1.71871 0.02180 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-0.00296 0.00000 -0.00321 -0.00342 -2.20807 D66 -0.12061 -0.01063 0.00000 0.01897 0.01886 -0.10175 D67 1.81029 -0.01703 0.00000 -0.01093 -0.01081 1.79948 D68 -2.00254 -0.01286 0.00000 0.02238 0.02236 -1.98019 D69 2.26254 0.00539 0.00000 0.00347 0.00325 2.26579 D70 -1.93660 -0.00228 0.00000 0.02565 0.02553 -1.91107 D71 -0.00570 -0.00868 0.00000 -0.00424 -0.00414 -0.00984 D72 -1.30540 -0.00644 0.00000 -0.00664 -0.00670 -1.31210 D73 -2.54258 0.01066 0.00000 0.00323 0.00322 -2.53936 D74 1.36589 -0.01062 0.00000 -0.00527 -0.00524 1.36065 D75 2.38954 -0.00622 0.00000 0.00075 0.00115 2.39069 D76 -2.78502 -0.01047 0.00000 -0.00434 -0.00407 -2.78909 D77 -2.42977 0.01493 0.00000 0.00354 0.00340 -2.42638 D78 -2.49437 0.00399 0.00000 0.00533 0.00564 -2.48872 D79 -0.97113 -0.00578 0.00000 -0.01207 -0.01182 -0.98295 D80 0.92774 0.01653 0.00000 0.01241 0.01219 0.93993 D81 -2.15537 0.01001 0.00000 -0.00181 -0.00120 -2.15657 D82 3.13469 0.00693 0.00000 0.00561 0.00589 3.14058 D83 0.81200 0.00085 0.00000 0.00728 0.00798 0.81997 D84 -2.99421 0.00109 0.00000 -0.01677 -0.01648 -3.01069 D85 -0.91026 -0.00027 0.00000 -0.05082 -0.05013 -0.96039 D86 -1.02717 -0.02236 0.00000 -0.00208 -0.00158 -1.02875 D87 1.44981 -0.02212 0.00000 -0.02612 -0.02604 1.42378 D88 -2.74943 -0.02348 0.00000 -0.06018 -0.05969 -2.80912 D89 -0.51506 0.00299 0.00000 -0.01513 -0.01403 -0.52909 D90 1.96193 0.00323 0.00000 -0.03917 -0.03849 1.92344 D91 -2.23732 0.00187 0.00000 -0.07323 -0.07214 -2.30946 D92 -1.57445 -0.01020 0.00000 0.00258 0.00298 -1.57147 D93 0.90254 -0.00996 0.00000 -0.02146 -0.02148 0.88106 D94 2.98648 -0.01132 0.00000 -0.05552 -0.05513 2.93135 D95 -0.33150 -0.00135 0.00000 -0.12700 -0.12703 -0.45853 D96 2.14548 -0.00112 0.00000 -0.15104 -0.15149 1.99399 D97 -2.05376 -0.00247 0.00000 -0.18510 -0.18514 -2.23890 D98 3.13264 -0.00312 0.00000 0.01085 0.01097 -3.13958 D99 -0.67357 -0.00289 0.00000 -0.01319 -0.01349 -0.68706 D100 1.41038 -0.00424 0.00000 -0.04725 -0.04714 1.36324 D101 0.96037 -0.00072 0.00000 0.02476 0.02403 0.98440 D102 1.99720 0.00065 0.00000 0.02552 0.02463 2.02183 D103 2.22968 -0.01012 0.00000 0.00694 0.00701 2.23669 D104 -3.01667 -0.00874 0.00000 0.00770 0.00762 -3.00906 D105 2.30698 0.00990 0.00000 0.00131 0.00146 2.30843 D106 1.58738 -0.00667 0.00000 0.13130 0.13181 1.71918 D107 2.84845 -0.00211 0.00000 -0.00025 -0.00016 2.84829 D108 0.00571 0.00301 0.00000 -0.00008 0.00006 0.00577 D109 1.38441 -0.01140 0.00000 0.01613 0.01619 1.40060 D110 -1.78726 -0.01482 0.00000 0.00395 0.00411 -1.78315 D111 -1.36320 0.01897 0.00000 -0.00950 -0.00932 -1.37252 D112 0.01550 0.00456 0.00000 0.00671 0.00680 0.02231 D113 3.12702 0.00115 0.00000 -0.00548 -0.00527 3.12175 D114 1.75912 0.01770 0.00000 -0.00989 -0.00983 1.74929 D115 3.13782 0.00329 0.00000 0.00631 0.00630 -3.13907 D116 -0.03385 -0.00012 0.00000 -0.00587 -0.00578 -0.03963 D117 1.41917 -0.00471 0.00000 -0.00572 -0.00581 1.41336 D118 -0.04910 0.00406 0.00000 -0.00746 -0.00749 -0.05659 D119 -3.10447 -0.01954 0.00000 -0.00594 -0.00631 -3.11078 D120 2.39352 -0.00043 0.00000 -0.00930 -0.00940 2.38413 D121 1.58630 0.00091 0.00000 -0.00223 -0.00237 1.58393 D122 -1.70412 -0.00370 0.00000 -0.00508 -0.00506 -1.70917 D123 3.11080 0.00507 0.00000 -0.00682 -0.00674 3.10406 D124 0.05543 -0.01854 0.00000 -0.00530 -0.00556 0.04987 D125 -0.72976 0.00057 0.00000 -0.00866 -0.00865 -0.73841 D126 -1.53698 0.00192 0.00000 -0.00160 -0.00162 -1.53860 D127 -1.24230 -0.00016 0.00000 -0.00495 -0.00496 -1.24726 D128 0.02488 -0.01233 0.00000 -0.00288 -0.00295 0.02193 D129 3.09538 0.00313 0.00000 -0.00681 -0.00673 3.08865 D130 1.92779 0.00281 0.00000 0.00697 0.00700 1.93479 D131 -3.08822 -0.00936 0.00000 0.00905 0.00902 -3.07920 D132 -0.01771 0.00611 0.00000 0.00511 0.00523 -0.01248 D133 0.03641 0.00447 0.00000 -0.01942 -0.02059 0.01582 D134 -2.38515 0.00706 0.00000 -0.03086 -0.03230 -2.41745 D135 2.76989 -0.00611 0.00000 -0.00151 -0.00049 2.76940 D136 0.34832 -0.00351 0.00000 -0.01295 -0.01219 0.33613 D137 -1.48989 -0.00730 0.00000 0.00130 0.00092 -1.48897 D138 2.37173 -0.00470 0.00000 -0.01014 -0.01079 2.36094 D139 0.01084 0.01062 0.00000 0.00420 0.00430 0.01514 D140 -1.23291 0.01432 0.00000 0.00563 0.00574 -1.22717 D141 1.30940 -0.01564 0.00000 0.00487 0.00492 1.31432 D142 0.06564 -0.01195 0.00000 0.00630 0.00636 0.07200 D143 -1.90386 0.00307 0.00000 0.00358 0.00399 -1.89988 D144 3.13557 0.00676 0.00000 0.00501 0.00543 3.14100 D145 -0.34772 0.00469 0.00000 0.00328 0.00323 -0.34449 D146 -1.59147 0.00839 0.00000 0.00471 0.00467 -1.58680 D147 -0.81810 -0.00015 0.00000 0.00211 0.00218 -0.81592 D148 -2.06185 0.00355 0.00000 0.00354 0.00362 -2.05823 D149 2.61407 0.01381 0.00000 -0.00218 -0.00268 2.61140 D150 -2.61224 0.00258 0.00000 -0.00294 -0.00337 -2.61561 D151 0.16372 -0.02224 0.00000 -0.00642 -0.00639 0.15733 D152 -1.13275 0.01792 0.00000 -0.00171 -0.00162 -1.13437 D153 2.06613 0.00531 0.00000 0.00127 0.00122 2.06735 D154 1.24192 -0.02500 0.00000 -0.00604 -0.00599 1.23593 D155 -0.05455 0.01516 0.00000 -0.00133 -0.00122 -0.05578 D156 -3.13886 0.00255 0.00000 0.00164 0.00162 -3.13724 D157 -0.87994 0.01288 0.00000 0.01430 0.01424 -0.86570 D158 -3.05245 0.01396 0.00000 0.00717 0.00720 -3.04525 D159 -2.75753 -0.00987 0.00000 -0.00222 -0.00228 -2.75980 D160 1.35315 -0.00879 0.00000 -0.00935 -0.00932 1.34383 D161 1.29300 0.01068 0.00000 0.00014 0.00009 1.29309 D162 -0.87951 0.01177 0.00000 -0.00699 -0.00695 -0.88646 D163 0.77245 -0.00913 0.00000 -0.01356 -0.01365 0.75880 D164 3.04446 -0.01584 0.00000 -0.00588 -0.00577 3.03869 D165 2.67132 0.01317 0.00000 0.01092 0.01036 2.68168 D166 -1.33986 0.00646 0.00000 0.01859 0.01824 -1.32162 D167 -1.40492 0.00358 0.00000 0.00412 0.00406 -1.40086 D168 0.86709 -0.00313 0.00000 0.01180 0.01193 0.87902 D169 -1.97650 0.00611 0.00000 0.00421 0.00429 -1.97221 D170 1.25132 -0.01749 0.00000 0.00573 0.00547 1.25679 D171 1.76277 -0.00767 0.00000 -0.00354 -0.00381 1.75897 D172 -1.44991 0.00780 0.00000 -0.00748 -0.00759 -1.45750 D173 2.02458 0.00367 0.00000 -0.08942 -0.09019 1.93439 D174 -1.52513 -0.00690 0.00000 -0.07151 -0.07009 -1.59522 D175 0.49827 -0.00810 0.00000 -0.06870 -0.06868 0.42959 Item Value Threshold Converged? Maximum Force 0.223288 0.000450 NO RMS Force 0.022772 0.000300 NO Maximum Displacement 0.184004 0.001800 NO RMS Displacement 0.016112 0.001200 NO Predicted change in Energy=-4.927663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682108 0.733821 2.514651 2 6 0 -0.974684 1.964196 2.451102 3 6 0 0.437160 1.910949 2.357994 4 6 0 1.098603 0.660333 2.325765 5 6 0 0.436468 0.046892 0.650108 6 6 0 -1.126094 0.022561 0.595974 7 6 0 -0.967567 -0.070649 3.632015 8 6 0 0.526919 -0.124472 3.530226 9 6 0 0.748696 1.272291 0.467488 10 8 0 -0.411308 2.044665 0.226032 11 6 0 -1.525436 1.180234 0.370947 12 8 0 -2.629045 1.679333 0.191623 13 1 0 -1.779828 -0.844143 0.691688 14 1 0 1.129017 -0.774832 0.822991 15 8 0 1.823485 1.842761 0.388828 16 1 0 -2.780278 0.755664 2.581755 17 1 0 -1.334329 -0.895389 4.221738 18 1 0 1.012971 -1.065234 3.738714 19 1 0 2.194872 0.629359 2.235240 20 1 0 1.020065 2.843107 2.302041 21 1 0 -1.515102 2.921608 2.475765 22 1 0 -1.172728 0.844990 4.172536 23 1 0 0.679507 0.483218 4.384648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420673 0.000000 3 C 2.429294 1.415912 0.000000 4 C 2.788088 2.452404 1.415127 0.000000 5 C 2.904609 2.985127 2.528158 1.903302 0.000000 6 C 2.120463 2.689679 3.019021 2.889327 1.563689 7 C 1.551207 2.352701 2.742830 2.551409 3.298015 8 C 2.578344 2.789597 2.350557 1.547083 2.886628 9 C 3.223295 2.717258 2.019641 1.987490 1.277669 10 O 2.927631 2.296694 2.298487 2.933443 2.211259 11 C 2.195290 2.290189 2.886881 3.313184 2.282863 12 O 2.680885 2.814837 3.761440 4.414554 3.503205 13 H 2.413030 3.410361 3.909238 3.635797 2.389067 14 H 3.611118 3.818191 3.169908 2.078209 1.088459 15 O 4.247123 3.478142 2.409183 2.382292 2.284126 16 H 1.100435 2.176647 3.425881 3.888488 3.818517 17 H 2.385251 3.382562 3.806212 3.454583 4.096359 18 H 3.463867 3.845278 3.331007 2.231891 3.332966 19 H 3.888439 3.445936 2.178782 1.100436 2.438010 20 H 3.434535 2.184886 1.100831 2.184316 3.299741 21 H 2.194496 1.099680 2.201506 3.459381 3.925002 22 H 1.737932 2.062809 2.649636 2.933191 3.953982 23 H 3.022733 2.944188 2.490878 2.108557 3.767789 6 7 8 9 10 6 C 0.000000 7 C 3.041606 0.000000 8 C 3.371039 1.498916 0.000000 9 C 2.256805 3.842301 3.373498 0.000000 10 O 2.176392 4.047802 4.062404 1.414381 0.000000 11 C 1.245118 3.537018 3.986911 2.278040 1.417576 12 O 2.273160 4.202291 4.935594 3.413344 2.247890 13 H 1.089819 3.146996 3.727775 3.304995 3.230309 14 H 2.402686 3.575215 2.848616 2.112282 3.267802 15 O 3.472183 4.687150 3.926763 1.219343 2.249793 16 H 2.686464 2.252057 3.551308 4.146164 3.580918 17 H 3.745953 1.078185 2.129964 4.809596 5.045945 18 H 3.954202 2.218809 1.079234 4.029240 4.902956 19 H 3.752894 3.527324 2.242168 2.372706 3.582204 20 H 3.933465 3.769548 3.249332 2.430368 2.645024 21 H 3.476983 3.254275 3.815801 3.446476 2.654936 22 H 3.670199 1.082889 2.059422 4.195454 4.194506 23 H 4.222139 1.893694 1.059532 3.996444 4.574067 11 12 13 14 15 11 C 0.000000 12 O 1.224423 0.000000 13 H 2.065356 2.709089 0.000000 14 H 3.327574 4.532613 2.912632 0.000000 15 O 3.413873 4.459891 4.505002 2.742731 0.000000 16 H 2.577316 2.566859 2.670699 4.551731 5.213957 17 H 4.378736 4.954524 3.558419 4.199297 5.671019 18 H 4.777812 5.777437 4.139199 2.932447 4.509446 19 H 4.197588 5.343126 4.511319 2.258815 2.240426 20 H 3.601922 4.373127 4.901882 3.910108 2.303597 21 H 2.731803 2.828679 4.175391 4.835979 4.082325 22 H 3.832606 4.320261 3.916381 4.375078 4.928417 23 H 4.632214 5.473452 4.631217 3.803966 4.373057 16 17 18 19 20 16 H 0.000000 17 H 2.739761 0.000000 18 H 4.363824 2.402493 0.000000 19 H 4.988802 4.327389 2.555185 0.000000 20 H 4.344913 4.817132 4.164038 2.507053 0.000000 21 H 2.510621 4.201258 4.886828 4.367627 2.542324 22 H 2.263356 1.748558 2.935036 3.891060 3.507074 23 H 3.910852 2.445942 1.710594 2.633941 3.165804 21 22 23 21 H 0.000000 22 H 2.703441 0.000000 23 H 3.795509 1.899117 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 -0.433504 -1.614113 -0.151336 2 6 0 -0.186405 -0.734867 -1.239535 3 6 0 -0.626597 0.605521 -1.119534 4 6 0 -1.284427 1.032658 0.058345 5 6 0 0.174926 0.847133 1.265998 6 6 0 0.767677 -0.599842 1.271613 7 6 0 -1.940972 -1.430522 0.165015 8 6 0 -2.403227 -0.010240 0.290979 9 6 0 0.663260 1.394060 0.219653 10 8 0 1.561812 0.510943 -0.423141 11 6 0 1.520840 -0.715325 0.286865 12 8 0 2.247275 -1.609437 -0.127946 13 1 0 0.604851 -1.380610 2.014307 14 1 0 -0.516281 1.307234 1.969761 15 8 0 0.555097 2.515234 -0.247322 16 1 0 -0.093579 -2.658164 -0.224596 17 1 0 -2.616680 -2.093186 0.681521 18 1 0 -3.094730 0.226427 1.085056 19 1 0 -1.606766 2.080898 0.149175 20 1 0 -0.449325 1.318006 -1.939759 21 1 0 0.329296 -1.093678 -2.142089 22 1 0 -2.004325 -1.646516 -0.894221 23 1 0 -2.975363 -0.041112 -0.600265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2877540 1.1536674 0.7983587 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 492.5233040817 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=895364. SCF Done: E(RAM1) = 0.291988707735 A.U. after 14 cycles Convg = 0.8176D-08 -V/T = 1.0061 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 0.013904508 -0.052539603 0.036362179 2 6 0.056608230 0.037429572 0.030110924 3 6 -0.068025363 0.074717145 0.083017718 4 6 -0.021298643 -0.067014647 0.096714287 5 6 -0.105433623 -0.260996398 0.089536196 6 6 0.132632537 -0.304368084 0.111765109 7 6 -0.013477504 0.010684114 -0.044823902 8 6 0.002179398 -0.000306157 -0.046870054 9 6 0.051610779 0.212800876 -0.169926179 10 8 -0.000890850 0.060305798 -0.051089559 11 6 -0.093216902 0.248580559 -0.126324589 12 8 -0.036614956 0.034635774 -0.012074399 13 1 0.008173476 -0.014838529 -0.009216179 14 1 -0.005277271 -0.023577017 -0.025960521 15 8 0.060507751 0.051651816 -0.040738169 16 1 -0.002236203 -0.006549818 -0.010976979 17 1 -0.020500967 -0.024148898 -0.008715157 18 1 0.005785562 -0.026290166 -0.008171894 19 1 0.006278168 -0.003877778 -0.000044661 20 1 -0.001170919 0.005370355 0.001983463 21 1 0.001759331 0.000541187 -0.005335587 22 1 -0.007375934 0.019098225 0.065600437 23 1 0.036079395 0.028691676 0.045177518 ------------------------------------------------------------------- Cartesian Forces: Max 0.304368084 RMS 0.080625502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.244068974 RMS 0.023909349 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 --- 0.00689 0.01303 0.01818 0.02232 0.02715 Eigenvalues --- 0.03000 0.03026 0.03326 0.03403 0.03508 Eigenvalues --- 0.03567 0.03730 0.04203 0.04345 0.04634 Eigenvalues --- 0.04725 0.04921 0.05018 0.05169 0.05770 Eigenvalues --- 0.05976 0.06112 0.06292 0.06652 0.06944 Eigenvalues --- 0.07064 0.07495 0.07732 0.07897 0.08138 Eigenvalues --- 0.08387 0.09067 0.09709 0.09880 0.10137 Eigenvalues --- 0.10348 0.11113 0.12165 0.12628 0.13900 Eigenvalues --- 0.16670 0.19300 0.20492 0.21080 0.22534 Eigenvalues --- 0.24012 0.25408 0.25810 0.26498 0.27294 Eigenvalues --- 0.28118 0.29625 0.33403 0.33709 0.33717 Eigenvalues --- 0.35240 0.35682 0.37229 0.37246 0.38923 Eigenvalues --- 0.44445 0.67908 0.969081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D25 D21 D29 D26 D17 1 0.25097 0.22393 0.22037 0.21121 0.21004 D135 D33 D22 D137 D136 1 -0.20826 0.20380 0.18417 -0.18393 -0.18105 QST in optimization variable space. Eigenvectors 1 and 35 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.02554 0.02554 0.15643 0.10137 2 R2 -0.00144 0.00144 0.01311 0.01303 3 R3 0.01693 -0.01693 0.00074 0.01818 4 R4 -0.03104 0.03104 -0.00090 0.02232 5 R5 -0.00557 0.00557 -0.00508 0.02715 6 R6 -0.00061 0.00061 0.00411 0.03000 7 R7 0.01815 -0.01815 0.00501 0.03026 8 R8 -0.01655 0.01655 0.00713 0.03326 9 R9 -0.01916 0.01916 -0.00415 0.03403 10 R10 0.00000 0.00000 0.00319 0.03508 11 R11 -0.01711 0.01711 0.00404 0.03567 12 R12 -0.02107 0.02107 0.00280 0.03730 13 R13 -0.02288 0.02288 0.00082 0.04203 14 R14 -0.02359 0.02359 0.00057 0.04345 15 R15 -0.00112 0.00112 0.00141 0.04634 16 R16 -0.00955 0.00955 0.00726 0.04725 17 R17 -0.00592 0.00592 -0.00987 0.04921 18 R18 -0.03085 0.03085 -0.00942 0.05018 19 R19 -0.01620 0.01620 0.01919 0.05169 20 R20 -0.02913 0.02913 0.00950 0.05770 21 R21 -0.00054 0.00054 0.00833 0.05976 22 R22 0.15265 -0.15265 0.01936 0.06112 23 R23 -0.20261 0.20261 -0.00643 0.06292 24 R24 0.00248 -0.00248 0.02393 0.06652 25 R25 -0.23093 0.23093 0.00943 0.06944 26 R26 0.00063 -0.00063 -0.00018 0.07064 27 R27 -0.02432 0.02432 0.00953 0.07495 28 R28 -0.00743 0.00743 0.01466 0.07732 29 R29 -0.01177 0.01177 -0.00855 0.07897 30 R30 0.27406 -0.27406 0.00524 0.08138 31 R31 -0.00839 0.00839 0.01673 0.08387 32 R32 0.01055 -0.01055 -0.00565 0.09067 33 R33 -0.00400 0.00400 0.00293 0.09709 34 R34 -0.00155 0.00155 -0.00473 0.09880 35 R35 -0.01261 0.01261 0.00675 0.00689 36 R36 -0.00768 0.00768 0.00679 0.10348 37 R37 -0.00739 0.00739 0.00052 0.11113 38 R38 -0.00715 0.00715 -0.00832 0.12165 39 R39 -0.01329 0.01329 0.00188 0.12628 40 R40 -0.01366 0.01366 0.01018 0.13900 41 R41 -0.09686 0.09686 0.00185 0.16670 42 A1 -0.02601 0.02601 0.00192 0.19300 43 A2 0.01690 -0.01690 -0.02082 0.20492 44 A3 -0.02571 0.02571 0.00537 0.21080 45 A4 -0.00747 0.00747 0.00944 0.22534 46 A5 0.00268 -0.00268 0.00264 0.24012 47 A6 -0.01410 0.01410 -0.01226 0.25408 48 A7 -0.04614 0.04614 0.00401 0.25810 49 A8 0.00322 -0.00322 0.02052 0.26498 50 A9 0.02105 -0.02105 0.00946 0.27294 51 A10 -0.04867 0.04867 0.01383 0.28118 52 A11 0.00377 -0.00377 0.01399 0.29625 53 A12 -0.00847 0.00847 -0.05377 0.33403 54 A13 -0.00622 0.00622 0.00036 0.33709 55 A14 -0.00343 0.00343 0.00064 0.33717 56 A15 -0.00434 0.00434 -0.02599 0.35240 57 A16 -0.00608 0.00608 0.03418 0.35682 58 A17 0.01057 -0.01057 0.00293 0.37229 59 A18 0.01013 -0.01013 0.01698 0.37246 60 A19 0.00539 -0.00539 0.05306 0.38923 61 A20 0.00732 -0.00732 0.15755 0.44445 62 A21 0.00273 -0.00273 -0.00044 0.67908 63 A22 0.00232 -0.00232 0.02312 0.96908 64 A23 -0.00833 0.00833 0.000001000.00000 65 A24 -0.00062 0.00062 0.000001000.00000 66 A25 0.00104 -0.00104 0.000001000.00000 67 A26 0.00332 -0.00332 0.000001000.00000 68 A27 0.00484 -0.00484 0.000001000.00000 69 A28 -0.02761 0.02761 0.000001000.00000 70 A29 0.01942 -0.01942 0.000001000.00000 71 A30 -0.02492 0.02492 0.000001000.00000 72 A31 0.00334 -0.00334 0.000001000.00000 73 A32 0.04413 -0.04413 0.000001000.00000 74 A33 -0.05116 0.05116 0.000001000.00000 75 A34 -0.01504 0.01504 0.000001000.00000 76 A35 0.00072 -0.00072 0.000001000.00000 77 A36 0.02806 -0.02806 0.000001000.00000 78 A37 0.00567 -0.00567 0.000001000.00000 79 A38 -0.02045 0.02045 0.000001000.00000 80 A39 -0.04132 0.04132 0.000001000.00000 81 A40 -0.04448 0.04448 0.000001000.00000 82 A41 -0.01187 0.01187 0.000001000.00000 83 A42 -0.02553 0.02553 0.000001000.00000 84 A43 -0.02090 0.02090 0.000001000.00000 85 A44 -0.00200 0.00200 0.000001000.00000 86 A45 0.02260 -0.02260 0.000001000.00000 87 A46 -0.01598 0.01598 0.000001000.00000 88 A47 0.00658 -0.00658 0.000001000.00000 89 A48 -0.01120 0.01120 0.000001000.00000 90 A49 0.00465 -0.00465 0.000001000.00000 91 A50 0.03166 -0.03166 0.000001000.00000 92 A51 -0.06325 0.06325 0.000001000.00000 93 A52 -0.05809 0.05809 0.000001000.00000 94 A53 -0.08418 0.08418 0.000001000.00000 95 A54 0.07502 -0.07502 0.000001000.00000 96 A55 -0.06102 0.06102 0.000001000.00000 97 A56 0.00536 -0.00536 0.000001000.00000 98 A57 0.13406 -0.13406 0.000001000.00000 99 A58 -0.03288 0.03288 0.000001000.00000 100 A59 -0.02381 0.02381 0.000001000.00000 101 A60 0.10661 -0.10661 0.000001000.00000 102 A61 -0.20603 0.20603 0.000001000.00000 103 A62 -0.08117 0.08117 0.000001000.00000 104 A63 0.01198 -0.01198 0.000001000.00000 105 A64 0.03535 -0.03535 0.000001000.00000 106 A65 0.00097 -0.00097 0.000001000.00000 107 A66 -0.00081 0.00081 0.000001000.00000 108 A67 -0.00007 0.00007 0.000001000.00000 109 A68 0.00780 -0.00780 0.000001000.00000 110 A69 -0.00706 0.00706 0.000001000.00000 111 A70 0.01816 -0.01816 0.000001000.00000 112 A71 0.03431 -0.03431 0.000001000.00000 113 A72 -0.00345 0.00345 0.000001000.00000 114 A73 -0.00084 0.00084 0.000001000.00000 115 A74 -0.00186 0.00186 0.000001000.00000 116 A75 0.00011 -0.00011 0.000001000.00000 117 A76 0.00705 -0.00705 0.000001000.00000 118 A77 0.00304 -0.00304 0.000001000.00000 119 A78 0.00319 -0.00319 0.000001000.00000 120 A79 -0.00278 0.00278 0.000001000.00000 121 A80 -0.00672 0.00672 0.000001000.00000 122 A81 0.03367 -0.03367 0.000001000.00000 123 A82 -0.00633 0.00633 0.000001000.00000 124 A83 0.00083 -0.00083 0.000001000.00000 125 A84 -0.00802 0.00802 0.000001000.00000 126 A85 0.00518 -0.00518 0.000001000.00000 127 A86 0.00153 -0.00153 0.000001000.00000 128 A87 0.00134 -0.00134 0.000001000.00000 129 A88 0.00134 -0.00134 0.000001000.00000 130 A89 0.02462 -0.02462 0.000001000.00000 131 A90 -0.00485 0.00485 0.000001000.00000 132 A91 0.02230 -0.02230 0.000001000.00000 133 A92 -0.00254 0.00254 0.000001000.00000 134 A93 0.18200 -0.18200 0.000001000.00000 135 D1 -0.04065 0.04065 0.000001000.00000 136 D2 -0.04950 0.04950 0.000001000.00000 137 D3 -0.04101 0.04101 0.000001000.00000 138 D4 -0.04242 0.04242 0.000001000.00000 139 D5 -0.05127 0.05127 0.000001000.00000 140 D6 -0.04278 0.04278 0.000001000.00000 141 D7 -0.04546 0.04546 0.000001000.00000 142 D8 -0.05431 0.05431 0.000001000.00000 143 D9 -0.04582 0.04582 0.000001000.00000 144 D10 -0.00310 0.00310 0.000001000.00000 145 D11 -0.01195 0.01195 0.000001000.00000 146 D12 -0.00347 0.00347 0.000001000.00000 147 D13 0.02664 -0.02664 0.000001000.00000 148 D14 0.01888 -0.01888 0.000001000.00000 149 D15 0.00023 -0.00023 0.000001000.00000 150 D16 0.05172 -0.05172 0.000001000.00000 151 D17 -0.08753 0.08753 0.000001000.00000 152 D18 -0.04444 0.04444 0.000001000.00000 153 D19 0.00151 -0.00151 0.000001000.00000 154 D20 0.03100 -0.03100 0.000001000.00000 155 D21 -0.10825 0.10825 0.000001000.00000 156 D22 -0.06516 0.06516 0.000001000.00000 157 D23 -0.01921 0.01921 0.000001000.00000 158 D24 0.07546 -0.07546 0.000001000.00000 159 D25 -0.06379 0.06379 0.000001000.00000 160 D26 -0.02070 0.02070 0.000001000.00000 161 D27 0.02525 -0.02525 0.000001000.00000 162 D28 0.03250 -0.03250 0.000001000.00000 163 D29 -0.10675 0.10675 0.000001000.00000 164 D30 -0.06366 0.06366 0.000001000.00000 165 D31 -0.01771 0.01771 0.000001000.00000 166 D32 0.03060 -0.03060 0.000001000.00000 167 D33 -0.10865 0.10865 0.000001000.00000 168 D34 -0.06556 0.06556 0.000001000.00000 169 D35 -0.01961 0.01961 0.000001000.00000 170 D36 -0.03820 0.03820 0.000001000.00000 171 D37 -0.03995 0.03995 0.000001000.00000 172 D38 -0.02773 0.02773 0.000001000.00000 173 D39 -0.02948 0.02948 0.000001000.00000 174 D40 -0.00522 0.00522 0.000001000.00000 175 D41 -0.00696 0.00696 0.000001000.00000 176 D42 -0.00155 0.00155 0.000001000.00000 177 D43 -0.00395 0.00395 0.000001000.00000 178 D44 0.00304 -0.00304 0.000001000.00000 179 D45 0.00283 -0.00283 0.000001000.00000 180 D46 0.00542 -0.00542 0.000001000.00000 181 D47 0.00302 -0.00302 0.000001000.00000 182 D48 0.01001 -0.01001 0.000001000.00000 183 D49 0.00980 -0.00980 0.000001000.00000 184 D50 -0.00120 0.00120 0.000001000.00000 185 D51 -0.00359 0.00359 0.000001000.00000 186 D52 0.00340 -0.00340 0.000001000.00000 187 D53 0.00318 -0.00318 0.000001000.00000 188 D54 0.00149 -0.00149 0.000001000.00000 189 D55 0.00382 -0.00382 0.000001000.00000 190 D56 -0.01042 0.01042 0.000001000.00000 191 D57 -0.00788 0.00788 0.000001000.00000 192 D58 0.00064 -0.00064 0.000001000.00000 193 D59 0.00318 -0.00318 0.000001000.00000 194 D60 0.04537 -0.04537 0.000001000.00000 195 D61 0.00238 -0.00238 0.000001000.00000 196 D62 0.04671 -0.04671 0.000001000.00000 197 D63 0.00978 -0.00978 0.000001000.00000 198 D64 0.04684 -0.04684 0.000001000.00000 199 D65 0.00386 -0.00386 0.000001000.00000 200 D66 0.04818 -0.04818 0.000001000.00000 201 D67 0.01126 -0.01126 0.000001000.00000 202 D68 0.04103 -0.04103 0.000001000.00000 203 D69 -0.00195 0.00195 0.000001000.00000 204 D70 0.04237 -0.04237 0.000001000.00000 205 D71 0.00545 -0.00545 0.000001000.00000 206 D72 -0.00910 0.00910 0.000001000.00000 207 D73 -0.00725 0.00725 0.000001000.00000 208 D74 0.00452 -0.00452 0.000001000.00000 209 D75 0.00459 -0.00459 0.000001000.00000 210 D76 0.00694 -0.00694 0.000001000.00000 211 D77 -0.01067 0.01067 0.000001000.00000 212 D78 -0.00114 0.00114 0.000001000.00000 213 D79 -0.01277 0.01277 0.000001000.00000 214 D80 0.00885 -0.00885 0.000001000.00000 215 D81 -0.01343 0.01343 0.000001000.00000 216 D82 0.00071 -0.00071 0.000001000.00000 217 D83 0.01350 -0.01350 0.000001000.00000 218 D84 -0.01837 0.01837 0.000001000.00000 219 D85 -0.08286 0.08286 0.000001000.00000 220 D86 0.01774 -0.01774 0.000001000.00000 221 D87 -0.01413 0.01413 0.000001000.00000 222 D88 -0.07862 0.07862 0.000001000.00000 223 D89 -0.01967 0.01967 0.000001000.00000 224 D90 -0.05155 0.05155 0.000001000.00000 225 D91 -0.11603 0.11603 0.000001000.00000 226 D92 0.01386 -0.01386 0.000001000.00000 227 D93 -0.01802 0.01802 0.000001000.00000 228 D94 -0.08251 0.08251 0.000001000.00000 229 D95 -0.26676 0.26676 0.000001000.00000 230 D96 -0.29864 0.29864 0.000001000.00000 231 D97 -0.36312 0.36312 0.000001000.00000 232 D98 0.01884 -0.01884 0.000001000.00000 233 D99 -0.01303 0.01303 0.000001000.00000 234 D100 -0.07752 0.07752 0.000001000.00000 235 D101 0.04189 -0.04189 0.000001000.00000 236 D102 0.03981 -0.03981 0.000001000.00000 237 D103 0.02860 -0.02860 0.000001000.00000 238 D104 0.02652 -0.02652 0.000001000.00000 239 D105 -0.00963 0.00963 0.000001000.00000 240 D106 0.28232 -0.28232 0.000001000.00000 241 D107 0.00086 -0.00086 0.000001000.00000 242 D108 -0.00259 0.00259 0.000001000.00000 243 D109 0.01769 -0.01769 0.000001000.00000 244 D110 0.01872 -0.01872 0.000001000.00000 245 D111 -0.01711 0.01711 0.000001000.00000 246 D112 0.00318 -0.00318 0.000001000.00000 247 D113 0.00420 -0.00420 0.000001000.00000 248 D114 -0.03338 0.03338 0.000001000.00000 249 D115 -0.01309 0.01309 0.000001000.00000 250 D116 -0.01207 0.01207 0.000001000.00000 251 D117 -0.01023 0.01023 0.000001000.00000 252 D118 -0.02174 0.02174 0.000001000.00000 253 D119 0.01797 -0.01797 0.000001000.00000 254 D120 -0.01626 0.01626 0.000001000.00000 255 D121 -0.00458 0.00458 0.000001000.00000 256 D122 0.00579 -0.00579 0.000001000.00000 257 D123 -0.00572 0.00572 0.000001000.00000 258 D124 0.03399 -0.03399 0.000001000.00000 259 D125 -0.00024 0.00024 0.000001000.00000 260 D126 0.01144 -0.01144 0.000001000.00000 261 D127 0.00622 -0.00622 0.000001000.00000 262 D128 0.01838 -0.01838 0.000001000.00000 263 D129 -0.01676 0.01676 0.000001000.00000 264 D130 0.00572 -0.00572 0.000001000.00000 265 D131 0.01788 -0.01788 0.000001000.00000 266 D132 -0.01727 0.01727 0.000001000.00000 267 D133 -0.04634 0.04634 0.000001000.00000 268 D134 -0.09296 0.09296 0.000001000.00000 269 D135 0.03137 -0.03137 0.000001000.00000 270 D136 -0.01525 0.01525 0.000001000.00000 271 D137 0.04003 -0.04003 0.000001000.00000 272 D138 -0.00659 0.00659 0.000001000.00000 273 D139 -0.00236 0.00236 0.000001000.00000 274 D140 -0.00288 0.00288 0.000001000.00000 275 D141 0.03537 -0.03537 0.000001000.00000 276 D142 0.03485 -0.03485 0.000001000.00000 277 D143 0.00208 -0.00208 0.000001000.00000 278 D144 0.00155 -0.00155 0.000001000.00000 279 D145 -0.00412 0.00412 0.000001000.00000 280 D146 -0.00465 0.00465 0.000001000.00000 281 D147 -0.00123 0.00123 0.000001000.00000 282 D148 -0.00176 0.00176 0.000001000.00000 283 D149 -0.00335 0.00335 0.000001000.00000 284 D150 -0.00210 0.00210 0.000001000.00000 285 D151 0.00520 -0.00520 0.000001000.00000 286 D152 -0.03104 0.03104 0.000001000.00000 287 D153 -0.00221 0.00221 0.000001000.00000 288 D154 0.00512 -0.00512 0.000001000.00000 289 D155 -0.03112 0.03112 0.000001000.00000 290 D156 -0.00229 0.00229 0.000001000.00000 291 D157 0.01301 -0.01301 0.000001000.00000 292 D158 0.01040 -0.01040 0.000001000.00000 293 D159 0.00526 -0.00526 0.000001000.00000 294 D160 0.00265 -0.00265 0.000001000.00000 295 D161 -0.01339 0.01339 0.000001000.00000 296 D162 -0.01600 0.01600 0.000001000.00000 297 D163 -0.02126 0.02126 0.000001000.00000 298 D164 -0.00362 0.00362 0.000001000.00000 299 D165 0.00036 -0.00036 0.000001000.00000 300 D166 0.01800 -0.01800 0.000001000.00000 301 D167 -0.00778 0.00778 0.000001000.00000 302 D168 0.00986 -0.00986 0.000001000.00000 303 D169 -0.00347 0.00347 0.000001000.00000 304 D170 0.03624 -0.03624 0.000001000.00000 305 D171 0.00660 -0.00660 0.000001000.00000 306 D172 -0.02854 0.02854 0.000001000.00000 307 D173 -0.19227 0.19227 0.000001000.00000 308 D174 -0.11456 0.11456 0.000001000.00000 309 D175 -0.10590 0.10590 0.000001000.00000 RFO step: Lambda0=2.151172053D-01 Lambda=-9.04672447D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.01601095 RMS(Int)= 0.00136724 Iteration 2 RMS(Cart)= 0.00087986 RMS(Int)= 0.00051049 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00051047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68468 0.07216 0.00000 0.00720 0.00659 2.69128 R2 4.00709 0.01157 0.00000 0.00541 0.00563 4.01273 R3 2.93136 -0.02194 0.00000 -0.00304 -0.00326 2.92810 R4 4.14850 0.05589 0.00000 0.02324 0.02303 4.17153 R5 4.55997 0.01584 0.00000 0.00914 0.00931 4.56927 R6 2.07952 0.00143 0.00000 0.00020 0.00020 2.07972 R7 2.67569 -0.02657 0.00000 -0.00245 -0.00265 2.67304 R8 4.34012 0.01820 0.00000 0.01848 0.01851 4.35863 R9 4.32783 0.02065 0.00000 0.01263 0.01266 4.34049 R10 2.07809 -0.00051 0.00000 -0.00042 -0.00042 2.07768 R11 2.67420 0.06217 0.00000 0.01389 0.01438 2.68858 R12 3.81657 0.02248 0.00000 0.01594 0.01606 3.83263 R13 4.34351 0.02426 0.00000 0.01406 0.01404 4.35755 R14 4.55270 0.03230 0.00000 0.01383 0.01332 4.56602 R15 2.08027 0.00239 0.00000 0.00069 0.00064 2.08091 R16 3.59672 0.01904 0.00000 0.00624 0.00641 3.60313 R17 2.92356 -0.01537 0.00000 -0.01127 -0.01097 2.91259 R18 3.75581 0.04806 0.00000 0.02047 0.02043 3.77624 R19 3.92725 0.02430 0.00000 0.01244 0.01235 3.93960 R20 4.50188 0.05820 0.00000 0.02831 0.02868 4.53056 R21 2.07952 0.00343 0.00000 0.00280 0.00284 2.08236 R22 2.95494 -0.06351 0.00000 0.05689 0.05721 3.01216 R23 2.41444 0.19120 0.00000 -0.03697 -0.03697 2.37747 R24 2.05689 -0.01819 0.00000 -0.00105 -0.00091 2.05598 R25 2.35293 0.24407 0.00000 -0.04254 -0.04265 2.31028 R26 2.05946 -0.01439 0.00000 -0.00165 -0.00167 2.05778 R27 2.83254 0.00906 0.00000 -0.00979 -0.01040 2.82214 R28 2.03747 0.02068 0.00000 0.00381 0.00381 2.04129 R29 2.04636 0.03852 0.00000 0.00945 0.00962 2.05599 R30 3.57856 0.02620 0.00000 0.17035 0.16868 3.74724 R31 2.03946 0.02394 0.00000 0.00477 0.00477 2.04422 R32 2.00223 0.03312 0.00000 0.02245 0.02603 2.02825 R33 2.67279 0.03505 0.00000 0.00654 0.00683 2.67962 R34 2.30422 0.01734 0.00000 0.00642 0.00643 2.31065 R35 4.48376 0.01360 0.00000 0.00439 0.00415 4.48791 R36 4.59273 -0.00028 0.00000 0.00574 0.00599 4.59872 R37 2.67883 0.03303 0.00000 0.00674 0.00684 2.68567 R38 2.31382 0.04889 0.00000 0.00489 0.00489 2.31872 R39 4.23379 0.01560 0.00000 0.01288 0.01334 4.24714 R40 4.35317 0.00517 0.00000 0.00077 0.00016 4.35333 R41 3.28422 0.02480 0.00000 -0.02443 -0.02481 3.25941 A1 1.69053 0.02285 0.00000 -0.00651 -0.00648 1.68405 A2 1.82553 0.01870 0.00000 0.01852 0.01862 1.84415 A3 2.15641 0.01669 0.00000 -0.00835 -0.00836 2.14806 A4 2.07426 -0.01231 0.00000 -0.00626 -0.00652 2.06774 A5 1.93589 -0.02884 0.00000 -0.00675 -0.00692 1.92896 A6 1.90023 0.00290 0.00000 -0.01113 -0.01107 1.88916 A7 2.45906 0.02344 0.00000 -0.01682 -0.01702 2.44204 A8 1.79640 -0.02738 0.00000 -0.00893 -0.00909 1.78731 A9 2.01093 -0.00233 0.00000 0.00914 0.00905 2.01997 A10 0.92499 0.04559 0.00000 -0.01143 -0.01147 0.91351 A11 1.69787 -0.01442 0.00000 -0.00447 -0.00453 1.69334 A12 1.58943 0.00196 0.00000 -0.00721 -0.00714 1.58229 A13 2.05657 -0.01448 0.00000 -0.00790 -0.00790 2.04867 A14 1.76790 0.00848 0.00000 0.00200 0.00196 1.76986 A15 2.10400 0.01601 0.00000 0.00378 0.00381 2.10781 A16 1.73878 0.01114 0.00000 -0.00108 -0.00106 1.73772 A17 2.12261 -0.00153 0.00000 0.00412 0.00409 2.12670 A18 1.68280 -0.01624 0.00000 -0.00160 -0.00156 1.68124 A19 1.77238 -0.01573 0.00000 -0.00343 -0.00338 1.76899 A20 2.09532 -0.01080 0.00000 -0.00304 -0.00305 2.09226 A21 1.80005 0.00446 0.00000 0.00218 0.00227 1.80233 A22 2.25054 0.00709 0.00000 0.00085 0.00082 2.25136 A23 2.09381 0.00823 0.00000 0.00030 0.00012 2.09392 A24 1.77504 0.00732 0.00000 0.00016 0.00011 1.77515 A25 2.09403 0.00255 0.00000 0.00272 0.00292 2.09695 A26 0.99551 0.00493 0.00000 -0.00234 -0.00243 0.99308 A27 1.67002 -0.01196 0.00000 -0.00543 -0.00545 1.66456 A28 1.71356 0.02500 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-1.48897 -0.00916 0.00000 0.00425 0.00409 -1.48488 D138 2.36094 -0.00496 0.00000 -0.01074 -0.01133 2.34962 D139 0.01514 0.01012 0.00000 0.00299 0.00307 0.01821 D140 -1.22717 0.01473 0.00000 0.00500 0.00508 -1.22209 D141 1.31432 -0.01803 0.00000 0.00677 0.00681 1.32113 D142 0.07200 -0.01342 0.00000 0.00877 0.00882 0.08083 D143 -1.89988 0.00195 0.00000 0.00295 0.00326 -1.89661 D144 3.14100 0.00656 0.00000 0.00496 0.00528 -3.13691 D145 -0.34449 0.00441 0.00000 0.00159 0.00155 -0.34294 D146 -1.58680 0.00902 0.00000 0.00360 0.00357 -1.58324 D147 -0.81592 -0.00045 0.00000 0.00134 0.00139 -0.81453 D148 -2.05823 0.00416 0.00000 0.00334 0.00341 -2.05483 D149 2.61140 0.01423 0.00000 -0.00147 -0.00193 2.60947 D150 -2.61561 0.00329 0.00000 -0.00256 -0.00298 -2.61859 D151 0.15733 -0.02286 0.00000 -0.00540 -0.00538 0.15195 D152 -1.13437 0.01910 0.00000 -0.00444 -0.00436 -1.13873 D153 2.06735 0.00542 0.00000 0.00089 0.00087 2.06822 D154 1.23593 -0.02572 0.00000 -0.00506 -0.00501 1.23092 D155 -0.05578 0.01623 0.00000 -0.00410 -0.00399 -0.05977 D156 -3.13724 0.00256 0.00000 0.00123 0.00124 -3.13600 D157 -0.86570 0.01300 0.00000 0.01367 0.01361 -0.85209 D158 -3.04525 0.01489 0.00000 0.00763 0.00766 -3.03759 D159 -2.75980 -0.01036 0.00000 -0.00210 -0.00224 -2.76204 D160 1.34383 -0.00848 0.00000 -0.00814 -0.00818 1.33565 D161 1.29309 0.01150 0.00000 -0.00069 -0.00074 1.29235 D162 -0.88646 0.01339 0.00000 -0.00673 -0.00669 -0.89315 D163 0.75880 -0.00823 0.00000 -0.01358 -0.01366 0.74514 D164 3.03869 -0.01658 0.00000 -0.00575 -0.00565 3.03304 D165 2.68168 0.01350 0.00000 0.00908 0.00853 2.69021 D166 -1.32162 0.00515 0.00000 0.01691 0.01655 -1.30507 D167 -1.40086 0.00378 0.00000 0.00221 0.00213 -1.39873 D168 0.87902 -0.00457 0.00000 0.01004 0.01015 0.88917 D169 -1.97221 0.00750 0.00000 0.00414 0.00418 -1.96803 D170 1.25679 -0.01764 0.00000 0.00866 0.00846 1.26525 D171 1.75897 -0.00795 0.00000 -0.00219 -0.00238 1.75658 D172 -1.45750 0.00891 0.00000 -0.00897 -0.00904 -1.46654 D173 1.93439 0.00704 0.00000 -0.09681 -0.09809 1.83629 D174 -1.59522 -0.00293 0.00000 -0.06806 -0.06671 -1.66193 D175 0.42959 -0.00631 0.00000 -0.06858 -0.06893 0.36067 Item Value Threshold Converged? Maximum Force 0.244069 0.000450 NO RMS Force 0.023909 0.000300 NO Maximum Displacement 0.186248 0.001800 NO RMS Displacement 0.016632 0.001200 NO Predicted change in Energy= 1.686815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682197 0.731404 2.526201 2 6 0 -0.982750 1.969831 2.453328 3 6 0 0.427908 1.915939 2.363977 4 6 0 1.089110 0.656364 2.342639 5 6 0 0.452055 0.056518 0.648583 6 6 0 -1.140852 0.036003 0.594266 7 6 0 -0.960554 -0.092718 3.622080 8 6 0 0.529980 -0.136406 3.540315 9 6 0 0.749774 1.265777 0.470026 10 8 0 -0.411404 2.040230 0.219833 11 6 0 -1.527865 1.173585 0.368975 12 8 0 -2.631344 1.676250 0.181295 13 1 0 -1.790064 -0.833408 0.686030 14 1 0 1.139512 -0.768745 0.821885 15 8 0 1.824861 1.843259 0.393843 16 1 0 -2.780716 0.752195 2.589535 17 1 0 -1.381725 -0.899825 4.203484 18 1 0 0.981338 -1.090718 3.776450 19 1 0 2.186870 0.629688 2.250559 20 1 0 1.011129 2.847823 2.300580 21 1 0 -1.527026 2.924983 2.469350 22 1 0 -1.144849 0.833702 4.161972 23 1 0 0.778065 0.529529 4.344660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424162 0.000000 3 C 2.425279 1.414511 0.000000 4 C 2.778393 2.455616 1.422734 0.000000 5 C 2.921636 2.996087 2.529942 1.906694 0.000000 6 C 2.123443 2.687155 3.021100 2.900756 1.593965 7 C 1.549483 2.370777 2.746880 2.529667 3.295364 8 C 2.583650 2.811784 2.367765 1.541278 2.899208 9 C 3.229225 2.725953 2.028142 1.998302 1.258104 10 O 2.940625 2.306489 2.305915 2.944984 2.205561 11 C 2.207480 2.296886 2.890704 3.318346 2.290437 12 O 2.700407 2.822444 3.765710 4.421917 3.514148 13 H 2.417955 3.410755 3.910731 3.640525 2.412565 14 H 3.621765 3.829543 3.176784 2.084746 1.087975 15 O 4.252368 3.484276 2.416234 2.397468 2.267583 16 H 1.100540 2.175747 3.420591 3.878878 3.834328 17 H 2.358913 3.384842 3.819304 3.462585 4.112744 18 H 3.460877 3.869787 3.367693 2.262681 3.373403 19 H 3.880206 3.447258 2.182029 1.101938 2.429904 20 H 3.432804 2.183977 1.101170 2.193249 3.291358 21 H 2.199795 1.099459 2.202507 3.465091 3.931926 22 H 1.724805 2.058283 2.622516 2.886520 3.936753 23 H 3.066013 2.958391 2.442918 2.030006 3.740456 6 7 8 9 10 6 C 0.000000 7 C 3.035908 0.000000 8 C 3.391255 1.493414 0.000000 9 C 2.258815 3.834863 3.382470 0.000000 10 O 2.165461 4.052940 4.080386 1.417995 0.000000 11 C 1.222549 3.536673 4.001025 2.281743 1.421197 12 O 2.254444 4.214236 4.956078 3.418159 2.249910 13 H 1.088932 3.139602 3.743710 3.302123 3.221155 14 H 2.428887 3.564882 2.856789 2.101185 3.264682 15 O 3.478764 4.682740 3.936506 1.222744 2.251657 16 H 2.680146 2.256771 3.557289 4.149753 3.590008 17 H 3.736341 1.080203 2.162688 4.813712 5.045287 18 H 3.987417 2.188785 1.081756 4.066833 4.938835 19 H 3.764240 3.508449 2.235096 2.374900 3.586713 20 H 3.930504 3.778979 3.267120 2.433537 2.646756 21 H 3.465729 3.279664 3.840618 3.454574 2.662278 22 H 3.655799 1.087981 2.032885 4.172140 4.187376 23 H 4.241611 1.982954 1.073306 3.944065 4.550962 11 12 13 14 15 11 C 0.000000 12 O 1.227013 0.000000 13 H 2.048730 2.694604 0.000000 14 H 3.330567 4.539571 2.933438 0.000000 15 O 3.419043 4.464396 4.507506 2.734134 0.000000 16 H 2.584200 2.583759 2.668119 4.561363 5.217550 17 H 4.361633 4.937176 3.541699 4.220074 5.685074 18 H 4.799381 5.799373 4.159036 2.976263 4.556510 19 H 4.199457 5.347179 4.517124 2.256919 2.247487 20 H 3.602868 4.373964 4.899482 3.909294 2.303682 21 H 2.734771 2.830910 4.168324 4.844398 4.088154 22 H 3.827408 4.331899 3.908674 4.352278 4.902773 23 H 4.640926 5.502058 4.673164 3.771750 4.293090 16 17 18 19 20 16 H 0.000000 17 H 2.700218 0.000000 18 H 4.354096 2.408914 0.000000 19 H 4.980645 4.346055 2.596430 0.000000 20 H 4.342032 4.836493 4.206090 2.510974 0.000000 21 H 2.511413 4.202082 4.911849 4.371415 2.544930 22 H 2.270520 1.750129 2.893561 3.846488 3.488511 23 H 3.974288 2.593777 1.728983 2.525870 3.099528 21 22 23 21 H 0.000000 22 H 2.717441 0.000000 23 H 3.816862 1.955376 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 -0.421616 -1.621983 -0.160463 2 6 0 -0.171456 -0.738930 -1.249443 3 6 0 -0.632535 0.592645 -1.126339 4 6 0 -1.309472 1.001796 0.056253 5 6 0 0.162622 0.863300 1.260097 6 6 0 0.787214 -0.603193 1.257214 7 6 0 -1.922897 -1.449153 0.181858 8 6 0 -2.416174 -0.044084 0.294759 9 6 0 0.640604 1.402590 0.228823 10 8 0 1.560035 0.535741 -0.414550 11 6 0 1.531177 -0.697239 0.291657 12 8 0 2.278185 -1.576782 -0.125409 13 1 0 0.634885 -1.383472 2.001347 14 1 0 -0.535005 1.306376 1.967692 15 8 0 0.518244 2.524420 -0.241951 16 1 0 -0.064805 -2.660445 -0.234416 17 1 0 -2.556727 -2.167321 0.681187 18 1 0 -3.127281 0.137149 1.089540 19 1 0 -1.643456 2.047976 0.146965 20 1 0 -0.457862 1.312826 -1.940835 21 1 0 0.357767 -1.089003 -2.147318 22 1 0 -1.985716 -1.641032 -0.887225 23 1 0 -2.958294 0.035414 -0.628155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2877311 1.1477449 0.7952823 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 492.1489197829 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=895364. SCF Done: E(RAM1) = 0.309122189519 A.U. after 14 cycles Convg = 0.6635D-08 -V/T = 1.0065 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 0.014807810 -0.049510917 0.029553544 2 6 0.056557187 0.032876190 0.030261017 3 6 -0.066461192 0.068336943 0.081276818 4 6 -0.018762358 -0.063213188 0.083722197 5 6 -0.122056418 -0.295066301 0.097122679 6 6 0.153799448 -0.349196275 0.122082801 7 6 -0.016640251 0.021195074 -0.034668979 8 6 0.004316975 0.003546974 -0.040884534 9 6 0.061457090 0.249019267 -0.175157139 10 8 0.000610367 0.059856063 -0.048372623 11 6 -0.105850859 0.291125154 -0.134941812 12 8 -0.035511875 0.035895175 -0.011486032 13 1 0.008459762 -0.016079530 -0.008795734 14 1 -0.005626973 -0.023908203 -0.025974977 15 8 0.056335321 0.050893183 -0.038226159 16 1 -0.002031566 -0.006895203 -0.010173363 17 1 -0.015732269 -0.023046932 -0.009353084 18 1 0.007766847 -0.022942335 -0.009107085 19 1 0.005844557 -0.003197571 0.000044348 20 1 -0.000866682 0.004444225 0.001998332 21 1 0.001645626 0.000204022 -0.005225859 22 1 -0.007209063 0.016904321 0.066335554 23 1 0.025148516 0.018759863 0.039970092 ------------------------------------------------------------------- Cartesian Forces: Max 0.349196275 RMS 0.089164542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.276813816 RMS 0.026348148 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 --- 0.00656 0.01242 0.01839 0.02268 0.02759 Eigenvalues --- 0.03009 0.03045 0.03264 0.03445 0.03525 Eigenvalues --- 0.03623 0.03733 0.04208 0.04364 0.04583 Eigenvalues --- 0.04678 0.04878 0.05053 0.05105 0.05713 Eigenvalues --- 0.05934 0.06043 0.06303 0.06533 0.06903 Eigenvalues --- 0.07081 0.07449 0.07549 0.07880 0.08149 Eigenvalues --- 0.08403 0.09119 0.09672 0.09755 0.10357 Eigenvalues --- 0.10861 0.12145 0.12513 0.14155 0.16716 Eigenvalues --- 0.18248 0.19436 0.20486 0.21075 0.22890 Eigenvalues --- 0.24077 0.25400 0.25755 0.26393 0.27289 Eigenvalues --- 0.28131 0.29822 0.32162 0.33709 0.33717 Eigenvalues --- 0.35108 0.35523 0.37150 0.37230 0.37955 Eigenvalues --- 0.41080 0.67917 0.968711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D25 D21 D29 D135 D17 1 0.25217 0.22851 0.22444 -0.21775 0.21528 D26 D33 D137 D136 D22 1 0.20815 0.20607 -0.18506 -0.18485 0.18449 QST in optimization variable space. Eigenvectors 1 and 41 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.05555 0.05555 0.27266 0.18248 2 R2 -0.00979 0.00979 -0.01694 0.01242 3 R3 0.03244 -0.03244 -0.00183 0.01839 4 R4 -0.08556 0.08556 0.00216 0.02268 5 R5 -0.02148 0.02148 -0.00074 0.02759 6 R6 -0.00143 0.00143 0.00152 0.03009 7 R7 0.03231 -0.03231 0.00682 0.03045 8 R8 -0.05426 0.05426 0.01589 0.03264 9 R9 -0.05128 0.05128 -0.00066 0.03445 10 R10 0.00041 -0.00041 0.00283 0.03525 11 R11 -0.04988 0.04988 0.00166 0.03623 12 R12 -0.05831 0.05831 0.00335 0.03733 13 R13 -0.05963 0.05963 0.00156 0.04208 14 R14 -0.05920 0.05920 0.00646 0.04364 15 R15 -0.00288 0.00288 -0.02531 0.04583 16 R16 -0.02454 0.02454 -0.00549 0.04678 17 R17 0.00750 -0.00750 -0.01451 0.04878 18 R18 -0.08155 0.08155 -0.00059 0.05053 19 R19 -0.04430 0.04430 0.01776 0.05105 20 R20 -0.08856 0.08856 0.01397 0.05713 21 R21 -0.00426 0.00426 -0.00884 0.05934 22 R22 0.16828 -0.16828 0.01823 0.06043 23 R23 -0.27826 0.27826 0.00489 0.06303 24 R24 0.00520 -0.00520 0.02127 0.06533 25 R25 -0.31651 0.31651 0.00786 0.06903 26 R26 0.00283 -0.00283 -0.00130 0.07081 27 R27 -0.02968 0.02968 0.01038 0.07449 28 R28 -0.01878 0.01878 0.01293 0.07549 29 R29 -0.03285 0.03285 -0.00386 0.07880 30 R30 0.20341 -0.20341 0.00449 0.08149 31 R31 -0.02164 0.02164 0.01527 0.08403 32 R32 -0.00340 0.00340 -0.00372 0.09119 33 R33 -0.01542 0.01542 0.00383 0.09672 34 R34 -0.01116 0.01116 -0.00303 0.09755 35 R35 -0.02848 0.02848 0.00635 0.10357 36 R36 -0.02222 0.02222 0.00021 0.10861 37 R37 -0.02161 0.02161 -0.00866 0.12145 38 R38 -0.01926 0.01926 0.00466 0.12513 39 R39 -0.04141 0.04141 -0.00949 0.14155 40 R40 -0.02532 0.02532 0.00588 0.16716 41 R41 -0.12760 0.12760 0.01052 0.00656 42 A1 -0.03313 0.03313 0.00927 0.19436 43 A2 0.00243 -0.00243 -0.02865 0.20486 44 A3 -0.03027 0.03027 0.00623 0.21075 45 A4 -0.00429 0.00429 0.01042 0.22890 46 A5 0.01227 -0.01227 0.00590 0.24077 47 A6 -0.00726 0.00726 -0.02361 0.25400 48 A7 -0.05274 0.05274 0.01172 0.25755 49 A8 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0.000001000.00000 282 D148 -0.00727 0.00727 0.000001000.00000 283 D149 -0.00319 0.00319 0.000001000.00000 284 D150 0.00025 -0.00025 0.000001000.00000 285 D151 0.01567 -0.01567 0.000001000.00000 286 D152 -0.04464 0.04464 0.000001000.00000 287 D153 -0.00494 0.00494 0.000001000.00000 288 D154 0.01514 -0.01514 0.000001000.00000 289 D155 -0.04517 0.04517 0.000001000.00000 290 D156 -0.00547 0.00547 0.000001000.00000 291 D157 0.00202 -0.00202 0.000001000.00000 292 D158 0.00660 -0.00660 0.000001000.00000 293 D159 0.01073 -0.01073 0.000001000.00000 294 D160 0.01530 -0.01530 0.000001000.00000 295 D161 -0.02070 0.02070 0.000001000.00000 296 D162 -0.01613 0.01613 0.000001000.00000 297 D163 -0.01582 0.01582 0.000001000.00000 298 D164 0.00203 -0.00203 0.000001000.00000 299 D165 -0.01242 0.01242 0.000001000.00000 300 D166 0.00544 -0.00544 0.000001000.00000 301 D167 -0.01670 0.01670 0.000001000.00000 302 D168 0.00115 -0.00115 0.000001000.00000 303 D169 -0.01089 0.01089 0.000001000.00000 304 D170 0.04720 -0.04720 0.000001000.00000 305 D171 0.01381 -0.01381 0.000001000.00000 306 D172 -0.03416 0.03416 0.000001000.00000 307 D173 -0.18642 0.18642 0.000001000.00000 308 D174 -0.08872 0.08872 0.000001000.00000 309 D175 -0.07994 0.07994 0.000001000.00000 RFO step: Lambda0=3.787605174D-01 Lambda=-9.67687954D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.01727579 RMS(Int)= 0.00110770 Iteration 2 RMS(Cart)= 0.00076855 RMS(Int)= 0.00050489 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00050488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69128 0.07294 0.00000 -0.00856 -0.00891 2.68236 R2 4.01273 0.01249 0.00000 0.00221 0.00217 4.01490 R3 2.92810 -0.02353 0.00000 0.00538 0.00540 2.93350 R4 4.17153 0.05932 0.00000 -0.00748 -0.00750 4.16404 R5 4.56927 0.01787 0.00000 0.00189 0.00191 4.57118 R6 2.07972 0.00131 0.00000 -0.00025 -0.00025 2.07946 R7 2.67304 -0.02578 0.00000 0.00598 0.00599 2.67903 R8 4.35863 0.01782 0.00000 -0.00517 -0.00510 4.35354 R9 4.34049 0.01762 0.00000 -0.01043 -0.01034 4.33015 R10 2.07768 -0.00071 0.00000 -0.00030 -0.00030 2.07738 R11 2.68858 0.06132 0.00000 -0.00521 -0.00495 2.68363 R12 3.83263 0.02126 0.00000 -0.00851 -0.00833 3.82430 R13 4.35755 0.02376 0.00000 -0.01051 -0.01054 4.34701 R14 4.56602 0.03084 0.00000 -0.00766 -0.00794 4.55808 R15 2.08091 0.00312 0.00000 -0.00015 -0.00022 2.08069 R16 3.60313 0.01925 0.00000 -0.00189 -0.00186 3.60127 R17 2.91259 -0.01240 0.00000 -0.00217 -0.00205 2.91054 R18 3.77624 0.04949 0.00000 -0.00970 -0.00970 3.76655 R19 3.93960 0.02628 0.00000 -0.00270 -0.00274 3.93686 R20 4.53056 0.05923 0.00000 -0.00600 -0.00578 4.52478 R21 2.08236 0.00368 0.00000 0.00100 0.00102 2.08338 R22 3.01216 -0.07280 0.00000 0.07068 0.07074 3.08289 R23 2.37747 0.21495 0.00000 -0.07382 -0.07380 2.30367 R24 2.05598 -0.02098 0.00000 -0.00084 -0.00078 2.05519 R25 2.31028 0.27681 0.00000 -0.08139 -0.08157 2.22872 R26 2.05778 -0.01597 0.00000 -0.00116 -0.00119 2.05659 R27 2.82214 0.00891 0.00000 -0.01269 -0.01228 2.80987 R28 2.04129 0.01832 0.00000 -0.00334 -0.00334 2.03794 R29 2.05599 0.03639 0.00000 -0.00244 -0.00227 2.05371 R30 3.74724 0.01869 0.00000 0.14817 0.14589 3.89313 R31 2.04422 0.02149 0.00000 -0.00348 -0.00348 2.04074 R32 2.02825 0.02733 0.00000 0.01407 0.01759 2.04585 R33 2.67962 0.03627 0.00000 0.00090 0.00116 2.68079 R34 2.31065 0.01380 0.00000 0.00077 0.00060 2.31125 R35 4.48791 0.01297 0.00000 -0.00636 -0.00653 4.48138 R36 4.59872 -0.00272 0.00000 -0.00677 -0.00658 4.59214 R37 2.68567 0.03286 0.00000 -0.00001 0.00008 2.68575 R38 2.31872 0.04840 0.00000 -0.00076 -0.00076 2.31795 R39 4.24714 0.01568 0.00000 -0.00548 -0.00516 4.24198 R40 4.35333 0.00367 0.00000 -0.00825 -0.00860 4.34473 R41 3.25941 0.02593 0.00000 -0.04861 -0.04898 3.21043 A1 1.68405 0.02648 0.00000 -0.01007 -0.01015 1.67391 A2 1.84415 0.01966 0.00000 0.01362 0.01379 1.85794 A3 2.14806 0.01955 0.00000 -0.01098 -0.01108 2.13698 A4 2.06774 -0.01321 0.00000 -0.00592 -0.00609 2.06165 A5 1.92896 -0.03248 0.00000 -0.00458 -0.00460 1.92436 A6 1.88916 0.00412 0.00000 -0.00752 -0.00750 1.88166 A7 2.44204 0.02690 0.00000 -0.02159 -0.02164 2.42040 A8 1.78731 -0.03035 0.00000 -0.00459 -0.00468 1.78263 A9 2.01997 -0.00323 0.00000 0.01032 0.01015 2.03012 A10 0.91351 0.05169 0.00000 -0.01779 -0.01781 0.89570 A11 1.69334 -0.01538 0.00000 -0.00041 -0.00045 1.69290 A12 1.58229 0.00266 0.00000 -0.00468 -0.00466 1.57763 A13 2.04867 -0.01493 0.00000 -0.00500 -0.00502 2.04365 A14 1.76986 0.01020 0.00000 0.00109 0.00107 1.77093 A15 2.10781 0.01644 0.00000 -0.00036 -0.00032 2.10749 A16 1.73772 0.01155 0.00000 -0.00235 -0.00236 1.73536 A17 2.12670 -0.00152 0.00000 0.00536 0.00534 2.13204 A18 1.68124 -0.01779 0.00000 0.00217 0.00220 1.68344 A19 1.76899 -0.01799 0.00000 -0.00073 -0.00072 1.76827 A20 2.09226 -0.01112 0.00000 0.00193 0.00189 2.09415 A21 1.80233 0.00469 0.00000 0.00275 0.00285 1.80517 A22 2.25136 0.00675 0.00000 0.00263 0.00259 2.25395 A23 2.09392 0.00787 0.00000 -0.00325 -0.00336 2.09056 A24 1.77515 0.00855 0.00000 0.00111 0.00108 1.77622 A25 2.09695 0.00322 0.00000 0.00135 0.00148 2.09843 A26 0.99308 0.00471 0.00000 0.00188 0.00181 0.99489 A27 1.66456 -0.01324 0.00000 -0.00053 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-0.04479 1.26991 D101 1.00849 -0.00537 0.00000 0.02286 0.02244 1.03093 D102 2.04619 -0.00339 0.00000 0.02219 0.02169 2.06788 D103 2.24578 -0.01269 0.00000 0.01410 0.01419 2.25996 D104 -2.99971 -0.01071 0.00000 0.01343 0.01344 -2.98627 D105 2.30999 0.01660 0.00000 -0.00151 -0.00157 2.30842 D106 1.87283 -0.00372 0.00000 0.17391 0.17410 2.04693 D107 2.84935 0.00155 0.00000 0.00204 0.00207 2.85142 D108 0.00562 0.00394 0.00000 -0.00129 -0.00119 0.00444 D109 1.41443 -0.01846 0.00000 0.00587 0.00589 1.42031 D110 -1.77916 -0.02037 0.00000 0.00570 0.00571 -1.77345 D111 -1.38057 0.02623 0.00000 -0.00470 -0.00460 -1.38517 D112 0.02823 0.00382 0.00000 0.00246 0.00248 0.03071 D113 3.11784 0.00191 0.00000 0.00229 0.00230 3.12013 D114 1.73856 0.02344 0.00000 -0.01437 -0.01422 1.72434 D115 -3.13582 0.00103 0.00000 -0.00721 -0.00714 3.14022 D116 -0.04622 -0.00088 0.00000 -0.00738 -0.00732 -0.05354 D117 1.40731 -0.00441 0.00000 -0.00631 -0.00627 1.40104 D118 -0.06489 0.00575 0.00000 -0.01070 -0.01067 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1.22996 D155 -0.05977 0.01779 0.00000 -0.01371 -0.01367 -0.07344 D156 -3.13600 0.00251 0.00000 -0.00081 -0.00076 -3.13676 D157 -0.85209 0.01392 0.00000 0.01000 0.00993 -0.84217 D158 -3.03759 0.01662 0.00000 0.00779 0.00779 -3.02980 D159 -2.76204 -0.01102 0.00000 0.00061 0.00036 -2.76167 D160 1.33565 -0.00831 0.00000 -0.00160 -0.00177 1.33388 D161 1.29235 0.01304 0.00000 -0.00388 -0.00394 1.28841 D162 -0.89315 0.01574 0.00000 -0.00610 -0.00607 -0.89923 D163 0.74514 -0.00796 0.00000 -0.01255 -0.01259 0.73255 D164 3.03304 -0.01830 0.00000 -0.00468 -0.00460 3.02844 D165 2.69021 0.01427 0.00000 0.00324 0.00284 2.69306 D166 -1.30507 0.00393 0.00000 0.01111 0.01083 -1.29424 D167 -1.39873 0.00391 0.00000 -0.00373 -0.00380 -1.40253 D168 0.88917 -0.00643 0.00000 0.00414 0.00419 0.89336 D169 -1.96803 0.00902 0.00000 0.00099 0.00097 -1.96706 D170 1.26525 -0.01854 0.00000 0.01740 0.01726 1.28251 D171 1.75658 -0.00849 0.00000 0.00236 0.00230 1.75888 D172 -1.46654 0.01042 0.00000 -0.01342 -0.01344 -1.47998 D173 1.83629 0.01124 0.00000 -0.10618 -0.10790 1.72839 D174 -1.66193 0.00136 0.00000 -0.05748 -0.05633 -1.71827 D175 0.36067 -0.00387 0.00000 -0.05960 -0.06028 0.30039 Item Value Threshold Converged? Maximum Force 0.276814 0.000450 NO RMS Force 0.026348 0.000300 NO Maximum Displacement 0.168437 0.001800 NO RMS Displacement 0.017721 0.001200 NO Predicted change in Energy= 7.634090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685161 0.730763 2.533317 2 6 0 -0.992786 1.967373 2.454327 3 6 0 0.421104 1.911291 2.367191 4 6 0 1.082133 0.654467 2.354476 5 6 0 0.471612 0.076490 0.644233 6 6 0 -1.158709 0.060672 0.587110 7 6 0 -0.952880 -0.115146 3.609402 8 6 0 0.532508 -0.146468 3.549719 9 6 0 0.750044 1.252216 0.482272 10 8 0 -0.411462 2.025262 0.225837 11 6 0 -1.529157 1.160627 0.377777 12 8 0 -2.632052 1.662197 0.186418 13 1 0 -1.807056 -0.809301 0.671939 14 1 0 1.156780 -0.750100 0.817677 15 8 0 1.823811 1.832881 0.406538 16 1 0 -2.783553 0.754324 2.595528 17 1 0 -1.419774 -0.893261 4.192125 18 1 0 0.948107 -1.104906 3.823379 19 1 0 2.180982 0.630714 2.268300 20 1 0 1.002356 2.844071 2.300927 21 1 0 -1.541075 2.920135 2.463795 22 1 0 -1.113715 0.824927 4.130438 23 1 0 0.867198 0.572033 4.287143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419446 0.000000 3 C 2.420247 1.417682 0.000000 4 C 2.774116 2.457434 1.420115 0.000000 5 C 2.940813 2.999391 2.517465 1.905709 0.000000 6 C 2.124593 2.673863 3.014844 2.915056 1.631398 7 C 1.552339 2.381739 2.745427 2.511657 3.295168 8 C 2.592424 2.827495 2.375953 1.540191 2.914664 9 C 3.226286 2.727253 2.023734 1.993172 1.219052 10 O 2.936409 2.303792 2.300337 2.939559 2.180043 11 C 2.203513 2.291417 2.885269 3.313966 2.291163 12 O 2.696684 2.814913 3.760263 4.417144 3.515223 13 H 2.418963 3.398510 3.903869 3.649789 2.444938 14 H 3.634969 3.831960 3.166261 2.083298 1.087561 15 O 4.248616 3.484931 2.412031 2.394412 2.229316 16 H 1.100405 2.167550 3.414752 3.874481 3.855271 17 H 2.336563 3.374239 3.818995 3.468710 4.135855 18 H 3.459486 3.883332 3.390525 2.295873 3.424867 19 H 3.876507 3.448778 2.178722 1.102479 2.422128 20 H 3.426780 2.184656 1.101056 2.191711 3.268919 21 H 2.195210 1.099302 2.208449 3.467913 3.930399 22 H 1.698886 2.032032 2.577770 2.829284 3.902185 23 H 3.100909 2.960697 2.383029 1.946328 3.697681 6 7 8 9 10 6 C 0.000000 7 C 3.034391 0.000000 8 C 3.417627 1.486917 0.000000 9 C 2.252577 3.814259 3.378293 0.000000 10 O 2.132723 4.040172 4.081137 1.418611 0.000000 11 C 1.179387 3.521802 4.002521 2.283433 1.421238 12 O 2.212731 4.206589 4.959587 3.419677 2.250420 13 H 1.088303 3.136903 3.767562 3.290074 3.190836 14 H 2.464143 3.556341 2.866729 2.070555 3.242266 15 O 3.474011 4.665101 3.932540 1.223062 2.250802 16 H 2.674886 2.266116 3.566254 4.147295 3.585740 17 H 3.738219 1.078433 2.186731 4.803560 5.026520 18 H 4.033694 2.153872 1.079915 4.093684 4.958698 19 H 3.782180 3.489407 2.227894 2.371443 3.582902 20 H 3.918505 3.780479 3.274684 2.430055 2.641085 21 H 3.441610 3.297169 3.857853 3.457978 2.661819 22 H 3.625092 1.086777 1.997723 4.118894 4.144861 23 H 4.249239 2.060154 1.082615 3.866964 4.499006 11 12 13 14 15 11 C 0.000000 12 O 1.226609 0.000000 13 H 2.011064 2.650406 0.000000 14 H 3.325454 4.535737 2.968007 0.000000 15 O 3.419816 4.464560 4.498306 2.699213 0.000000 16 H 2.580118 2.578953 2.664332 4.577146 5.213709 17 H 4.333551 4.903638 3.542421 4.248061 5.681844 18 H 4.810577 5.805332 4.196413 3.033756 4.590452 19 H 4.197620 5.344482 4.530614 2.249432 2.244757 20 H 3.597366 4.367710 4.888100 3.891265 2.299131 21 H 2.729007 2.821185 4.146105 4.843423 4.091074 22 H 3.790482 4.308325 3.887499 4.313959 4.848965 23 H 4.622997 5.499923 4.704192 3.724122 4.190936 16 17 18 19 20 16 H 0.000000 17 H 2.668998 0.000000 18 H 4.346221 2.405748 0.000000 19 H 4.976843 4.357642 2.636405 0.000000 20 H 4.334390 4.838490 4.232638 2.507823 0.000000 21 H 2.500368 4.188535 4.923967 4.374172 2.549775 22 H 2.269205 1.746324 2.840713 3.789500 3.449900 23 H 4.027751 2.717785 1.741766 2.409398 3.020841 21 22 23 21 H 0.000000 22 H 2.711131 0.000000 23 H 3.825959 2.003130 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 -0.372614 -1.636634 -0.166070 2 6 0 -0.144387 -0.749980 -1.250776 3 6 0 -0.650204 0.568360 -1.124476 4 6 0 -1.343787 0.952625 0.053661 5 6 0 0.144815 0.892776 1.242025 6 6 0 0.833365 -0.586165 1.232510 7 6 0 -1.873053 -1.497842 0.206996 8 6 0 -2.421747 -0.119120 0.301763 9 6 0 0.585903 1.417869 0.234153 10 8 0 1.535590 0.582113 -0.407769 11 6 0 1.544929 -0.653533 0.294378 12 8 0 2.320621 -1.507525 -0.122238 13 1 0 0.711855 -1.368280 1.979460 14 1 0 -0.564697 1.311038 1.952264 15 8 0 0.429341 2.534979 -0.238537 16 1 0 0.017937 -2.662471 -0.243650 17 1 0 -2.456308 -2.272918 0.678258 18 1 0 -3.155912 -0.007512 1.085831 19 1 0 -1.714264 1.987323 0.140889 20 1 0 -0.495748 1.293670 -1.938351 21 1 0 0.400229 -1.084523 -2.145169 22 1 0 -1.920177 -1.659993 -0.866583 23 1 0 -2.926647 0.056985 -0.639575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929739 1.1523159 0.7960010 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 492.9447516831 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=895364. SCF Done: E(RAM1) = 0.386876410252 A.U. after 14 cycles Convg = 0.6880D-08 -V/T = 1.0081 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 0.012682297 -0.053301949 0.027743859 2 6 0.061859881 0.036228031 0.031576350 3 6 -0.071984607 0.073318291 0.082946495 4 6 -0.013349666 -0.069444751 0.076946810 5 6 -0.146047762 -0.380176549 0.107304096 6 6 0.189383300 -0.453055906 0.138038683 7 6 -0.020520114 0.030092604 -0.029332633 8 6 0.007330200 0.006153469 -0.041275381 9 6 0.076807255 0.321911426 -0.187048203 10 8 0.002282727 0.073837534 -0.049851489 11 6 -0.131411915 0.377041447 -0.152470540 12 8 -0.045832504 0.045144718 -0.013354801 13 1 0.009189421 -0.019213718 -0.008175084 14 1 -0.006109346 -0.026035074 -0.026096902 15 8 0.063825112 0.059181930 -0.038793676 16 1 -0.002381574 -0.007807886 -0.009397546 17 1 -0.013003275 -0.024824930 -0.008349271 18 1 0.011662201 -0.022957597 -0.009671048 19 1 0.006566996 -0.002782849 -0.000257329 20 1 -0.000606979 0.004644851 0.001969398 21 1 0.002122436 0.000578186 -0.005277881 22 1 -0.008144316 0.019178133 0.071396225 23 1 0.015680231 0.012290589 0.041429870 ------------------------------------------------------------------- Cartesian Forces: Max 0.453055906 RMS 0.110320742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.352846775 RMS 0.032888905 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 --- -0.02350 0.00711 0.01313 0.01861 0.02352 Eigenvalues --- 0.02779 0.03009 0.03040 0.03410 0.03511 Eigenvalues --- 0.03551 0.03669 0.03740 0.04217 0.04400 Eigenvalues --- 0.04698 0.04797 0.05004 0.05023 0.05247 Eigenvalues --- 0.05738 0.05916 0.06143 0.06304 0.06607 Eigenvalues --- 0.06935 0.07098 0.07440 0.07586 0.07877 Eigenvalues --- 0.08205 0.08587 0.09198 0.09673 0.09707 Eigenvalues --- 0.10349 0.10610 0.12231 0.12467 0.14514 Eigenvalues --- 0.16633 0.19588 0.20842 0.21037 0.23103 Eigenvalues --- 0.24038 0.25371 0.25722 0.26628 0.27336 Eigenvalues --- 0.28245 0.30262 0.33709 0.33717 0.34525 Eigenvalues --- 0.35297 0.35916 0.37230 0.37243 0.39254 Eigenvalues --- 0.56198 0.66805 0.970271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D97 D96 D106 D95 R30 1 0.47714 0.42146 -0.41475 0.40478 -0.18280 D173 A93 A61 D88 D91 1 0.12096 -0.11588 0.11106 0.09509 0.09323 QST in optimization variable space. Eigenvectors 1 and 61 swapped, overlap= 0.7616 Tangent TS vect // Eig F Eigenval 1 R1 -0.10347 0.15654 0.54033 0.56198 2 R2 -0.03070 0.02542 0.00642 0.00711 3 R3 0.05995 0.00084 -0.02380 0.01313 4 R4 -0.17521 0.07996 0.00195 0.01861 5 R5 -0.05504 0.02676 -0.00825 0.02352 6 R6 -0.00269 0.00133 -0.01694 0.02779 7 R7 0.05591 0.02349 0.00977 0.03009 8 R8 -0.11333 -0.01814 0.01028 0.03040 9 R9 -0.09291 -0.00691 -0.01392 0.03410 10 R10 0.00158 0.00098 -0.00234 0.03511 11 R11 -0.10524 0.11679 0.00650 0.03551 12 R12 -0.11381 -0.00566 0.01462 0.03669 13 R13 -0.11188 0.03027 -0.00157 0.03740 14 R14 -0.11383 0.03731 0.00218 0.04217 15 R15 -0.00598 0.00679 -0.00280 0.04400 16 R16 -0.05309 0.01926 0.00285 0.04698 17 R17 0.02616 0.02099 0.00027 0.04797 18 R18 -0.16248 0.03121 -0.02491 0.05004 19 R19 -0.09432 0.02019 -0.02005 0.05023 20 R20 -0.18993 0.06831 0.02996 0.05247 21 R21 -0.01188 -0.00248 0.02241 0.05738 22 R22 0.16453 -0.07711 -0.01273 0.05916 23 R23 -0.40055 0.40255 0.03131 0.06143 24 R24 0.01258 -0.07590 -0.00287 0.06304 25 R25 -0.46162 0.66809 0.03604 0.06607 26 R26 0.00907 -0.06375 0.02164 0.06935 27 R27 -0.03021 0.02872 -0.00463 0.07098 28 R28 -0.03525 0.00015 -0.00682 0.07440 29 R29 -0.06966 0.00320 0.04141 0.07586 30 R30 0.00833 -0.04414 -0.00601 0.07877 31 R31 -0.04145 0.00004 0.00486 0.08205 32 R32 -0.04855 -0.02665 0.04103 0.08587 33 R33 -0.03829 0.17795 -0.00422 0.09198 34 R34 -0.02754 0.07409 -0.00134 0.09673 35 R35 -0.04906 0.00028 -0.01432 0.09707 36 R36 -0.03725 -0.01821 0.01332 0.10349 37 R37 -0.04922 0.04991 0.00280 0.10610 38 R38 -0.04203 -0.02325 0.00895 0.12231 39 R39 -0.08534 -0.00263 0.01287 0.12467 40 R40 -0.03497 -0.00828 -0.01837 0.14514 41 R41 -0.14967 0.01326 0.01074 0.16633 42 A1 -0.04418 0.06772 0.00229 0.19588 43 A2 -0.03420 0.03242 -0.02853 0.20842 44 A3 -0.03514 0.04609 0.02319 0.21037 45 A4 0.00748 -0.03366 0.00854 0.23103 46 A5 0.03878 -0.08148 0.01783 0.24038 47 A6 0.00701 0.02152 -0.02188 0.25371 48 A7 -0.05482 0.06530 0.01173 0.25722 49 A8 0.04807 -0.06495 0.03307 0.26628 50 A9 0.01892 -0.00278 0.01989 0.27336 51 A10 -0.08636 0.12168 0.01681 0.28245 52 A11 0.02878 -0.03249 0.00568 0.30262 53 A12 0.00647 0.01682 0.00089 0.33709 54 A13 0.01623 -0.04038 -0.00092 0.33717 55 A14 -0.01959 0.01681 -0.05649 0.34525 56 A15 -0.02750 0.03278 -0.05465 0.35297 57 A16 -0.01249 0.02856 0.06214 0.35916 58 A17 0.01128 0.00760 0.00305 0.37230 59 A18 0.03525 -0.03299 0.02901 0.37243 60 A19 0.03054 -0.04233 0.05907 0.39254 61 A20 0.03086 -0.00620 -0.07279 -0.02350 62 A21 -0.00198 0.01386 -0.03804 0.66805 63 A22 0.00242 0.02790 0.07323 0.97027 64 A23 -0.02278 0.00586 0.000001000.00000 65 A24 -0.00429 0.03637 0.000001000.00000 66 A25 -0.00793 0.00038 0.000001000.00000 67 A26 0.01754 0.04833 0.000001000.00000 68 A27 0.03569 -0.01268 0.000001000.00000 69 A28 -0.05320 0.06232 0.000001000.00000 70 A29 -0.02463 0.01798 0.000001000.00000 71 A30 -0.03570 0.03537 0.000001000.00000 72 A31 0.04129 -0.03149 0.000001000.00000 73 A32 0.05948 -0.08217 0.000001000.00000 74 A33 -0.07328 0.10466 0.000001000.00000 75 A34 0.01993 0.01199 0.000001000.00000 76 A35 -0.02928 0.01100 0.000001000.00000 77 A36 0.05359 -0.05511 0.000001000.00000 78 A37 -0.01227 0.02184 0.000001000.00000 79 A38 -0.03535 0.01707 0.000001000.00000 80 A39 -0.06572 0.07265 0.000001000.00000 81 A40 -0.06616 0.07268 0.000001000.00000 82 A41 0.00253 0.01414 0.000001000.00000 83 A42 0.00007 0.00927 0.000001000.00000 84 A43 -0.01212 0.01636 0.000001000.00000 85 A44 0.00380 0.01687 0.000001000.00000 86 A45 0.00751 -0.03380 0.000001000.00000 87 A46 -0.01937 0.01956 0.000001000.00000 88 A47 0.02666 -0.03090 0.000001000.00000 89 A48 -0.00377 0.05787 0.000001000.00000 90 A49 -0.02097 -0.02594 0.000001000.00000 91 A50 0.02632 -0.00848 0.000001000.00000 92 A51 0.01268 0.01651 0.000001000.00000 93 A52 -0.09000 0.00609 0.000001000.00000 94 A53 -0.03087 0.00665 0.000001000.00000 95 A54 -0.01342 -0.01122 0.000001000.00000 96 A55 -0.02033 0.00344 0.000001000.00000 97 A56 0.03493 0.00212 0.000001000.00000 98 A57 0.00421 -0.02044 0.000001000.00000 99 A58 0.00164 0.00214 0.000001000.00000 100 A59 -0.00383 0.01069 0.000001000.00000 101 A60 0.07150 -0.02060 0.000001000.00000 102 A61 -0.09311 0.03040 0.000001000.00000 103 A62 -0.04469 0.01404 0.000001000.00000 104 A63 0.01693 -0.00346 0.000001000.00000 105 A64 0.06696 -0.01140 0.000001000.00000 106 A65 0.00458 0.01886 0.000001000.00000 107 A66 0.00164 0.00358 0.000001000.00000 108 A67 -0.00901 0.03164 0.000001000.00000 109 A68 -0.01868 0.03044 0.000001000.00000 110 A69 -0.00155 -0.03022 0.000001000.00000 111 A70 0.06191 -0.03784 0.000001000.00000 112 A71 0.06878 -0.01226 0.000001000.00000 113 A72 0.01313 0.00347 0.000001000.00000 114 A73 0.00333 -0.00372 0.000001000.00000 115 A74 0.00284 -0.02036 0.000001000.00000 116 A75 -0.00221 0.01865 0.000001000.00000 117 A76 0.02384 -0.01838 0.000001000.00000 118 A77 0.02616 0.00534 0.000001000.00000 119 A78 0.01802 0.00309 0.000001000.00000 120 A79 -0.00884 0.00692 0.000001000.00000 121 A80 -0.04723 0.04199 0.000001000.00000 122 A81 0.07423 -0.04272 0.000001000.00000 123 A82 -0.01665 0.02832 0.000001000.00000 124 A83 -0.01919 -0.01672 0.000001000.00000 125 A84 -0.01800 -0.00434 0.000001000.00000 126 A85 0.03241 0.02341 0.000001000.00000 127 A86 0.01017 0.01205 0.000001000.00000 128 A87 0.00029 0.02059 0.000001000.00000 129 A88 0.00341 0.01916 0.000001000.00000 130 A89 0.01446 -0.06355 0.000001000.00000 131 A90 -0.02901 0.01895 0.000001000.00000 132 A91 0.00229 -0.07824 0.000001000.00000 133 A92 -0.01771 0.01916 0.000001000.00000 134 A93 0.04868 -0.03497 0.000001000.00000 135 D1 -0.03076 0.05371 0.000001000.00000 136 D2 -0.05522 0.07530 0.000001000.00000 137 D3 -0.03539 0.05829 0.000001000.00000 138 D4 -0.01359 -0.00096 0.000001000.00000 139 D5 -0.03806 0.02063 0.000001000.00000 140 D6 -0.01823 0.00362 0.000001000.00000 141 D7 -0.02638 0.02906 0.000001000.00000 142 D8 -0.05085 0.05064 0.000001000.00000 143 D9 -0.03101 0.03364 0.000001000.00000 144 D10 -0.01385 -0.00273 0.000001000.00000 145 D11 -0.03832 0.01886 0.000001000.00000 146 D12 -0.01848 0.00185 0.000001000.00000 147 D13 0.00583 -0.02314 0.000001000.00000 148 D14 0.05277 -0.06783 0.000001000.00000 149 D15 -0.00330 -0.02310 0.000001000.00000 150 D16 0.03231 -0.01529 0.000001000.00000 151 D17 -0.05622 -0.00150 0.000001000.00000 152 D18 -0.03922 -0.00702 0.000001000.00000 153 D19 0.00636 -0.01051 0.000001000.00000 154 D20 -0.01803 0.04441 0.000001000.00000 155 D21 -0.10656 0.05820 0.000001000.00000 156 D22 -0.08957 0.05267 0.000001000.00000 157 D23 -0.04398 0.04919 0.000001000.00000 158 D24 0.03505 -0.04428 0.000001000.00000 159 D25 -0.05348 -0.03049 0.000001000.00000 160 D26 -0.03648 -0.03602 0.000001000.00000 161 D27 0.00910 -0.03950 0.000001000.00000 162 D28 0.00039 0.01902 0.000001000.00000 163 D29 -0.08813 0.03281 0.000001000.00000 164 D30 -0.07114 0.02728 0.000001000.00000 165 D31 -0.02556 0.02379 0.000001000.00000 166 D32 0.03811 0.00364 0.000001000.00000 167 D33 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0.000001000.00000 237 D103 0.03780 -0.01697 0.000001000.00000 238 D104 0.03162 -0.02075 0.000001000.00000 239 D105 -0.03649 0.02728 0.000001000.00000 240 D106 0.07793 -0.05270 0.000001000.00000 241 D107 -0.00413 -0.00746 0.000001000.00000 242 D108 -0.00466 0.02074 0.000001000.00000 243 D109 -0.00347 -0.06204 0.000001000.00000 244 D110 0.03565 -0.04218 0.000001000.00000 245 D111 -0.01621 0.08240 0.000001000.00000 246 D112 -0.01502 -0.00039 0.000001000.00000 247 D113 0.02411 0.01948 0.000001000.00000 248 D114 -0.04273 0.06351 0.000001000.00000 249 D115 -0.04154 -0.01928 0.000001000.00000 250 D116 -0.00242 0.00058 0.000001000.00000 251 D117 -0.00051 -0.01278 0.000001000.00000 252 D118 -0.02213 0.01227 0.000001000.00000 253 D119 0.06174 -0.03260 0.000001000.00000 254 D120 0.00043 -0.00107 0.000001000.00000 255 D121 -0.00091 0.00210 0.000001000.00000 256 D122 0.02564 0.00453 0.000001000.00000 257 D123 0.00402 0.02958 0.000001000.00000 258 D124 0.08788 -0.01529 0.000001000.00000 259 D125 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0.000001000.00000 282 D148 -0.01856 -0.00419 0.000001000.00000 283 D149 -0.00665 0.02969 0.000001000.00000 284 D150 0.00479 0.00558 0.000001000.00000 285 D151 0.03739 -0.04808 0.000001000.00000 286 D152 -0.06301 0.04394 0.000001000.00000 287 D153 -0.00984 0.01869 0.000001000.00000 288 D154 0.03675 -0.06829 0.000001000.00000 289 D155 -0.06366 0.02373 0.000001000.00000 290 D156 -0.01048 -0.00151 0.000001000.00000 291 D157 -0.02526 0.02484 0.000001000.00000 292 D158 -0.00766 0.04740 0.000001000.00000 293 D159 0.02168 -0.01985 0.000001000.00000 294 D160 0.03928 0.00272 0.000001000.00000 295 D161 -0.03439 0.02488 0.000001000.00000 296 D162 -0.01679 0.04744 0.000001000.00000 297 D163 0.00193 -0.01701 0.000001000.00000 298 D164 0.01752 -0.03843 0.000001000.00000 299 D165 -0.03652 0.01137 0.000001000.00000 300 D166 -0.02094 -0.01006 0.000001000.00000 301 D167 -0.02863 -0.01034 0.000001000.00000 302 D168 -0.01305 -0.03176 0.000001000.00000 303 D169 -0.02691 0.01633 0.000001000.00000 304 D170 0.05695 -0.02854 0.000001000.00000 305 D171 0.02547 -0.01264 0.000001000.00000 306 D172 -0.03744 0.02030 0.000001000.00000 307 D173 -0.11039 0.02832 0.000001000.00000 308 D174 -0.02495 0.02103 0.000001000.00000 309 D175 -0.00192 0.02076 0.000001000.00000 RFO step: Lambda0=8.900205408D-01 Lambda=-1.44951084D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.193 Iteration 1 RMS(Cart)= 0.01499351 RMS(Int)= 0.00061624 Iteration 2 RMS(Cart)= 0.00023789 RMS(Int)= 0.00015997 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68236 0.08727 0.00000 -0.04899 -0.04901 2.63336 R2 4.01490 0.01706 0.00000 -0.00099 -0.00005 4.01485 R3 2.93350 -0.02551 0.00000 -0.01138 -0.01136 2.92214 R4 4.16404 0.06870 0.00000 0.00230 0.00216 4.16620 R5 4.57118 0.02379 0.00000 0.00441 0.00435 4.57553 R6 2.07946 0.00168 0.00000 0.00007 0.00007 2.07953 R7 2.67903 -0.02558 0.00000 -0.02144 -0.02134 2.65769 R8 4.35354 0.01776 0.00000 0.03037 0.03001 4.38354 R9 4.33015 0.01605 0.00000 0.01808 0.01766 4.34781 R10 2.07738 -0.00060 0.00000 -0.00083 -0.00083 2.07655 R11 2.68363 0.07162 0.00000 -0.03119 -0.03120 2.65243 R12 3.82430 0.02093 0.00000 0.02296 0.02280 3.84710 R13 4.34701 0.02521 0.00000 0.00489 0.00489 4.35189 R14 4.55808 0.03352 0.00000 0.00594 0.00623 4.56431 R15 2.08069 0.00453 0.00000 -0.00145 -0.00146 2.07924 R16 3.60127 0.02335 0.00000 0.00425 0.00483 3.60610 R17 2.91054 -0.00835 0.00000 -0.01346 -0.01350 2.89704 R18 3.76655 0.05543 0.00000 0.01867 0.01859 3.78513 R19 3.93686 0.03242 0.00000 0.01385 0.01382 3.95068 R20 4.52478 0.06798 0.00000 0.01017 0.01011 4.53489 R21 2.08338 0.00414 0.00000 0.00454 0.00464 2.08803 R22 3.08289 -0.08354 0.00000 0.01804 0.01784 3.10074 R23 2.30367 0.27149 0.00000 -0.09866 -0.09886 2.20482 R24 2.05519 -0.02743 0.00000 0.03057 0.03051 2.08570 R25 2.22872 0.35285 0.00000 -0.20547 -0.20555 2.02317 R26 2.05659 -0.02024 0.00000 0.02645 0.02625 2.08284 R27 2.80987 0.01222 0.00000 -0.00831 -0.00831 2.80156 R28 2.03794 0.01903 0.00000 0.00663 0.00663 2.04457 R29 2.05371 0.03905 0.00000 0.01393 0.01393 2.06765 R30 3.89313 0.01413 0.00000 0.05799 0.05783 3.95096 R31 2.04074 0.02241 0.00000 0.00806 0.00806 2.04880 R32 2.04585 0.02321 0.00000 0.02736 0.02764 2.07349 R33 2.68079 0.04777 0.00000 -0.07060 -0.07063 2.61015 R34 2.31125 0.01548 0.00000 -0.02656 -0.02651 2.28475 R35 4.48138 0.01337 0.00000 0.00781 0.00776 4.48914 R36 4.59214 -0.00628 0.00000 0.01124 0.01107 4.60321 R37 2.68575 0.04222 0.00000 -0.00838 -0.00808 2.67768 R38 2.31795 0.06175 0.00000 0.02279 0.02279 2.34074 R39 4.24198 0.01715 0.00000 0.01705 0.01677 4.25874 R40 4.34473 0.00194 0.00000 0.00752 0.00780 4.35253 R41 3.21043 0.02890 0.00000 0.01227 0.01227 3.22270 A1 1.67391 0.03460 0.00000 -0.02209 -0.02190 1.65201 A2 1.85794 0.02295 0.00000 -0.00192 -0.00169 1.85624 A3 2.13698 0.02559 0.00000 -0.01507 -0.01497 2.12201 A4 2.06165 -0.01622 0.00000 0.01147 0.01128 2.07293 A5 1.92436 -0.04139 0.00000 0.02460 0.02452 1.94888 A6 1.88166 0.00630 0.00000 -0.01301 -0.01302 1.86864 A7 2.42040 0.03449 0.00000 -0.02235 -0.02232 2.39808 A8 1.78263 -0.03776 0.00000 0.01523 0.01499 1.79762 A9 2.03012 -0.00408 0.00000 -0.00059 -0.00067 2.02945 A10 0.89570 0.06594 0.00000 -0.03744 -0.03717 0.85853 A11 1.69290 -0.01865 0.00000 0.00802 0.00767 1.70057 A12 1.57763 0.00401 0.00000 -0.01020 -0.01005 1.56758 A13 2.04365 -0.01754 0.00000 0.01318 0.01302 2.05667 A14 1.77093 0.01382 0.00000 -0.00084 -0.00091 1.77003 A15 2.10749 0.01964 0.00000 -0.00825 -0.00812 2.09937 A16 1.73536 0.01452 0.00000 -0.01043 -0.01031 1.72505 A17 2.13204 -0.00210 0.00000 -0.00493 -0.00489 2.12715 A18 1.68344 -0.02202 0.00000 0.00661 0.00661 1.69005 A19 1.76827 -0.02263 0.00000 0.01105 0.01105 1.77932 A20 2.09415 -0.01271 0.00000 -0.00385 -0.00384 2.09031 A21 1.80517 0.00617 0.00000 -0.00407 -0.00402 1.80115 A22 2.25395 0.00858 0.00000 -0.01105 -0.01096 2.24298 A23 2.09056 0.00847 0.00000 0.00159 0.00160 2.09216 A24 1.77622 0.01196 0.00000 -0.01395 -0.01392 1.76231 A25 2.09843 0.00422 0.00000 0.00222 0.00219 2.10063 A26 0.99489 0.00708 0.00000 -0.02427 -0.02410 0.97080 A27 1.66400 -0.01614 0.00000 -0.00331 -0.00329 1.66071 A28 1.69847 0.03842 0.00000 -0.01619 -0.01611 1.68236 A29 1.86207 0.01730 0.00000 0.00186 0.00208 1.86415 A30 2.23949 0.02452 0.00000 -0.00863 -0.00862 2.23087 A31 2.07569 -0.02559 0.00000 0.00334 0.00325 2.07893 A32 2.00909 -0.04589 0.00000 0.02718 0.02721 2.03630 A33 1.06832 0.05733 0.00000 -0.03316 -0.03317 1.03515 A34 1.81587 -0.00052 0.00000 -0.01195 -0.01203 1.80384 A35 2.54177 0.01641 0.00000 0.00430 0.00431 2.54608 A36 1.80765 -0.03531 0.00000 0.01439 0.01422 1.82187 A37 3.07524 0.01135 0.00000 -0.00492 -0.00500 3.07024 A38 1.98792 0.01307 0.00000 -0.00333 -0.00350 1.98443 A39 1.06473 0.04875 0.00000 -0.01951 -0.01942 1.04531 A40 1.28761 0.04364 0.00000 -0.02089 -0.02090 1.26671 A41 1.46269 0.00345 0.00000 -0.00867 -0.00859 1.45409 A42 1.93319 0.00166 0.00000 -0.00902 -0.00896 1.92423 A43 1.80591 0.00605 0.00000 -0.00831 -0.00839 1.79752 A44 2.24952 0.01171 0.00000 -0.00637 -0.00626 2.24327 A45 2.22726 -0.01792 0.00000 0.01496 0.01488 2.24214 A46 1.78492 0.01175 0.00000 -0.00641 -0.00672 1.77820 A47 1.88711 -0.01731 0.00000 0.00632 0.00633 1.89345 A48 2.21476 0.02207 0.00000 -0.02491 -0.02496 2.18980 A49 2.18005 -0.00472 0.00000 0.01780 0.01771 2.19776 A50 2.04305 -0.00813 0.00000 0.00153 0.00145 2.04450 A51 2.16943 -0.00636 0.00000 -0.02086 -0.02082 2.14861 A52 1.36041 0.01704 0.00000 0.00812 0.00805 1.36847 A53 2.05222 0.00064 0.00000 -0.00797 -0.00805 2.04417 A54 2.02526 0.01170 0.00000 0.02124 0.02132 2.04659 A55 1.75718 -0.00207 0.00000 -0.00845 -0.00856 1.74862 A56 1.87653 -0.00911 0.00000 -0.00974 -0.00967 1.86687 A57 2.03241 0.00601 0.00000 0.02715 0.02717 2.05958 A58 1.24981 -0.00796 0.00000 -0.00643 -0.00624 1.24356 A59 1.95701 0.00105 0.00000 -0.00860 -0.00882 1.94818 A60 2.11864 -0.01314 0.00000 0.00938 0.00935 2.12799 A61 1.64401 0.01268 0.00000 -0.02231 -0.02195 1.62206 A62 1.97466 0.01114 0.00000 -0.00659 -0.00639 1.96826 A63 1.87280 -0.00334 0.00000 0.00019 0.00012 1.87292 A64 1.72463 -0.02142 0.00000 -0.00542 -0.00547 1.71917 A65 1.02623 0.00602 0.00000 -0.00938 -0.00931 1.01692 A66 2.05967 0.00276 0.00000 -0.00296 -0.00294 2.05674 A67 1.01946 0.01657 0.00000 -0.01124 -0.01115 1.00832 A68 1.94182 0.01722 0.00000 -0.00657 -0.00656 1.93526 A69 2.30048 -0.01554 0.00000 0.01068 0.01047 2.31095 A70 1.35410 -0.03102 0.00000 0.00446 0.00435 1.35845 A71 2.16045 -0.02098 0.00000 -0.00518 -0.00525 2.15520 A72 2.03634 0.00109 0.00000 -0.00458 -0.00438 2.03197 A73 2.45435 -0.00034 0.00000 -0.00021 -0.00019 2.45416 A74 1.43370 -0.00748 0.00000 0.00707 0.00710 1.44079 A75 1.09885 0.00871 0.00000 -0.00766 -0.00765 1.09120 A76 1.58885 -0.01258 0.00000 0.00396 0.00398 1.59283 A77 1.72640 -0.00918 0.00000 -0.00875 -0.00882 1.71757 A78 1.86821 -0.00515 0.00000 -0.00467 -0.00464 1.86357 A79 1.85348 0.00508 0.00000 -0.00130 -0.00147 1.85202 A80 1.74033 0.02746 0.00000 -0.00795 -0.00781 1.73252 A81 1.66492 -0.03007 0.00000 0.00697 0.00678 1.67171 A82 1.78021 0.01492 0.00000 -0.01045 -0.01035 1.76986 A83 1.91702 0.00100 0.00000 0.01292 0.01294 1.92997 A84 2.33433 0.00125 0.00000 0.00526 0.00534 2.33967 A85 2.02825 -0.00049 0.00000 -0.01846 -0.01856 2.00968 A86 0.97129 0.00325 0.00000 -0.00782 -0.00780 0.96349 A87 0.97093 0.00979 0.00000 -0.00895 -0.00895 0.96197 A88 1.16909 0.00747 0.00000 -0.00923 -0.00924 1.15985 A89 1.32178 -0.03066 0.00000 0.02452 0.02465 1.34643 A90 1.45610 0.01280 0.00000 -0.00136 -0.00165 1.45445 A91 1.35984 -0.03020 0.00000 0.03409 0.03430 1.39414 A92 1.60391 0.01011 0.00000 -0.00409 -0.00451 1.59939 A93 1.84160 -0.00919 0.00000 0.03198 0.03177 1.87338 D1 -1.14870 0.02533 0.00000 -0.02134 -0.02136 -1.17006 D2 0.16770 0.03878 0.00000 -0.02655 -0.02667 0.14103 D3 1.99546 0.02834 0.00000 -0.02206 -0.02219 1.97327 D4 0.82654 -0.00082 0.00000 -0.00357 -0.00350 0.82304 D5 2.14294 0.01264 0.00000 -0.00877 -0.00881 2.13413 D6 -2.31249 0.00220 0.00000 -0.00428 -0.00433 -2.31682 D7 -1.20817 0.01389 0.00000 -0.01272 -0.01255 -1.22072 D8 0.10822 0.02734 0.00000 -0.01792 -0.01786 0.09036 D9 1.93598 0.01690 0.00000 -0.01344 -0.01339 1.92260 D10 -3.13537 0.00173 0.00000 0.00400 0.00409 -3.13128 D11 -1.81897 0.01518 0.00000 -0.00120 -0.00122 -1.82019 D12 0.00879 0.00474 0.00000 0.00328 0.00325 0.01204 D13 1.01137 -0.00721 0.00000 0.01214 0.01190 1.02327 D14 -0.90814 -0.03708 0.00000 0.01774 0.01761 -0.89053 D15 -3.14124 -0.00764 0.00000 0.01073 0.01086 -3.13039 D16 -0.79190 -0.00840 0.00000 0.01029 0.01036 -0.78153 D17 2.68248 -0.00063 0.00000 -0.00082 -0.00084 2.68164 D18 0.88278 -0.00106 0.00000 0.00444 0.00440 0.88718 D19 -0.19243 -0.00290 0.00000 0.00250 0.00233 -0.19010 D20 1.00419 0.02504 0.00000 -0.00609 -0.00588 0.99831 D21 -1.80462 0.03281 0.00000 -0.01720 -0.01708 -1.82170 D22 2.67887 0.03238 0.00000 -0.01193 -0.01185 2.66702 D23 1.60366 0.03054 0.00000 -0.01388 -0.01391 1.58974 D24 0.70584 -0.01917 0.00000 0.02449 0.02443 0.73027 D25 -2.10298 -0.01140 0.00000 0.01338 0.01323 -2.08975 D26 2.38051 -0.01183 0.00000 0.01865 0.01846 2.39898 D27 1.30531 -0.01367 0.00000 0.01670 0.01640 1.32170 D28 1.46770 0.01228 0.00000 0.00025 0.00040 1.46810 D29 -1.34111 0.02005 0.00000 -0.01087 -0.01080 -1.35192 D30 -3.14081 0.01962 0.00000 -0.00560 -0.00557 3.13681 D31 2.06717 0.01778 0.00000 -0.00755 -0.00764 2.05953 D32 -3.13027 -0.00396 0.00000 -0.00367 -0.00351 -3.13378 D33 0.34410 0.00381 0.00000 -0.01479 -0.01471 0.32939 D34 -1.45559 0.00338 0.00000 -0.00952 -0.00948 -1.46507 D35 -2.53080 0.00154 0.00000 -0.01146 -0.01154 -2.54235 D36 -1.29143 0.02574 0.00000 -0.03234 -0.03206 -1.32349 D37 2.87840 0.01223 0.00000 -0.00791 -0.00767 2.87073 D38 -2.33552 0.04587 0.00000 -0.03454 -0.03511 -2.37062 D39 1.83432 0.03236 0.00000 -0.01011 -0.01071 1.82360 D40 2.46641 0.01261 0.00000 -0.00749 -0.00741 2.45900 D41 0.35306 -0.00090 0.00000 0.01695 0.01699 0.37004 D42 0.00595 0.00572 0.00000 0.00089 0.00076 0.00671 D43 1.26780 0.01535 0.00000 0.00392 0.00376 1.27156 D44 1.58976 0.01131 0.00000 -0.00098 -0.00117 1.58859 D45 3.13848 0.00341 0.00000 -0.00419 -0.00433 3.13416 D46 -1.22125 -0.01583 0.00000 0.00581 0.00595 -1.21530 D47 0.04060 -0.00620 0.00000 0.00884 0.00894 0.04955 D48 0.36256 -0.01024 0.00000 0.00394 0.00402 0.36658 D49 1.91129 -0.01814 0.00000 0.00074 0.00086 1.91214 D50 -3.13825 0.00270 0.00000 0.00161 0.00161 -3.13664 D51 -1.87639 0.01233 0.00000 0.00464 0.00460 -1.87179 D52 -1.55443 0.00829 0.00000 -0.00026 -0.00033 -1.55476 D53 -0.00571 0.00039 0.00000 -0.00347 -0.00348 -0.00919 D54 -1.47983 0.02750 0.00000 -0.01118 -0.01112 -1.49095 D55 2.65261 0.01006 0.00000 -0.00434 -0.00440 2.64821 D56 1.20135 0.01091 0.00000 0.01090 0.01095 1.21230 D57 -2.69253 0.00534 0.00000 0.01566 0.01572 -2.67680 D58 -2.88807 0.00607 0.00000 0.00562 0.00569 -2.88238 D59 -0.49876 0.00049 0.00000 0.01038 0.01047 -0.48829 D60 1.19414 -0.02676 0.00000 0.01821 0.01828 1.21242 D61 -0.88323 0.00193 0.00000 -0.00529 -0.00532 -0.88855 D62 1.26884 -0.01143 0.00000 0.01152 0.01144 1.28028 D63 3.12297 -0.01165 0.00000 -0.00523 -0.00517 3.11781 D64 -0.13398 -0.03473 0.00000 0.01105 0.01117 -0.12281 D65 -2.21135 -0.00604 0.00000 -0.01246 -0.01243 -2.22378 D66 -0.05928 -0.01941 0.00000 0.00435 0.00434 -0.05494 D67 1.79485 -0.01963 0.00000 -0.01240 -0.01227 1.78258 D68 -1.93835 -0.02446 0.00000 0.02332 0.02340 -1.91496 D69 2.26746 0.00423 0.00000 -0.00019 -0.00021 2.26726 D70 -1.86365 -0.00913 0.00000 0.01662 0.01656 -1.84709 D71 -0.00952 -0.00935 0.00000 -0.00013 -0.00005 -0.00957 D72 -1.32553 -0.00945 0.00000 0.00605 0.00599 -1.31954 D73 -2.54059 0.01136 0.00000 0.00040 0.00035 -2.54023 D74 1.35932 -0.00905 0.00000 -0.00143 -0.00156 1.35775 D75 2.39622 -0.00468 0.00000 0.00301 0.00307 2.39929 D76 -2.78735 -0.00665 0.00000 -0.00351 -0.00353 -2.79088 D77 -2.43029 0.01445 0.00000 -0.00141 -0.00142 -2.43171 D78 -2.48603 -0.00057 0.00000 0.00471 0.00477 -2.48127 D79 -0.99959 -0.00537 0.00000 0.00179 0.00206 -0.99754 D80 0.96091 0.02088 0.00000 0.00388 0.00419 0.96510 D81 -2.16175 0.01909 0.00000 0.00038 0.00022 -2.16152 D82 -3.13467 0.00785 0.00000 0.00801 0.00799 -3.12668 D83 0.84013 0.00318 0.00000 0.00275 0.00285 0.84297 D84 -3.03165 0.00707 0.00000 -0.00840 -0.00831 -3.03996 D85 -1.05575 0.00732 0.00000 -0.02048 -0.02037 -1.07612 D86 -1.02210 -0.03190 0.00000 0.00867 0.00852 -1.01358 D87 1.38931 -0.02801 0.00000 -0.00248 -0.00264 1.38667 D88 -2.91797 -0.02776 0.00000 -0.01456 -0.01470 -2.93268 D89 -0.54933 0.01147 0.00000 -0.01469 -0.01493 -0.56426 D90 1.86208 0.01536 0.00000 -0.02584 -0.02609 1.83599 D91 -2.44521 0.01561 0.00000 -0.03792 -0.03815 -2.48336 D92 -1.56104 -0.01428 0.00000 0.00206 0.00200 -1.55904 D93 0.85037 -0.01039 0.00000 -0.00909 -0.00916 0.84121 D94 2.82627 -0.01014 0.00000 -0.02117 -0.02122 2.80505 D95 -0.76920 -0.00403 0.00000 -0.06299 -0.06291 -0.83210 D96 1.64222 -0.00014 0.00000 -0.07414 -0.07407 1.56815 D97 -2.66507 0.00011 0.00000 -0.08622 -0.08613 -2.75120 D98 -3.11740 -0.00569 0.00000 0.00622 0.00625 -3.11114 D99 -0.70599 -0.00180 0.00000 -0.00493 -0.00491 -0.71089 D100 1.26991 -0.00155 0.00000 -0.01700 -0.01697 1.25295 D101 1.03093 -0.00911 0.00000 0.01225 0.01257 1.04350 D102 2.06788 -0.00713 0.00000 0.01509 0.01555 2.08342 D103 2.25996 -0.01581 0.00000 0.00342 0.00336 2.26332 D104 -2.98627 -0.01383 0.00000 0.00626 0.00634 -2.97994 D105 2.30842 0.02290 0.00000 -0.00293 -0.00304 2.30537 D106 2.04693 -0.00328 0.00000 0.06981 0.06978 2.11671 D107 2.85142 0.00290 0.00000 0.00580 0.00585 2.85727 D108 0.00444 0.00490 0.00000 -0.00921 -0.00916 -0.00472 D109 1.42031 -0.02671 0.00000 0.02628 0.02647 1.44678 D110 -1.77345 -0.02624 0.00000 0.01081 0.01106 -1.76239 D111 -1.38517 0.03576 0.00000 -0.03137 -0.03142 -1.41658 D112 0.03071 0.00415 0.00000 0.00412 0.00421 0.03492 D113 3.12013 0.00462 0.00000 -0.01135 -0.01120 3.10893 D114 1.72434 0.02992 0.00000 -0.02217 -0.02225 1.70209 D115 3.14022 -0.00169 0.00000 0.01332 0.01337 -3.12959 D116 -0.05354 -0.00122 0.00000 -0.00215 -0.00204 -0.05558 D117 1.40104 -0.00577 0.00000 0.00327 0.00328 1.40431 D118 -0.07556 0.00711 0.00000 -0.00381 -0.00374 -0.07930 D119 -3.10918 -0.02629 0.00000 0.00225 0.00228 -3.10690 D120 2.36419 -0.00182 0.00000 -0.00329 -0.00325 2.36094 D121 1.57919 0.00027 0.00000 -0.00167 -0.00158 1.57760 D122 -1.70903 -0.00076 0.00000 -0.00524 -0.00535 -1.71438 D123 3.09756 0.01212 0.00000 -0.01232 -0.01237 3.08519 D124 0.06394 -0.02128 0.00000 -0.00626 -0.00635 0.05759 D125 -0.74588 0.00319 0.00000 -0.01180 -0.01188 -0.75775 D126 -1.53088 0.00528 0.00000 -0.01019 -0.01021 -1.54109 D127 -1.25005 -0.00288 0.00000 -0.01193 -0.01196 -1.26202 D128 0.02885 -0.01695 0.00000 -0.00195 -0.00199 0.02686 D129 3.07318 0.00685 0.00000 -0.00665 -0.00668 3.06649 D130 1.94241 -0.00435 0.00000 0.00474 0.00513 1.94755 D131 -3.06187 -0.01842 0.00000 0.01473 0.01511 -3.04676 D132 -0.01754 0.00538 0.00000 0.01003 0.01042 -0.00713 D133 -0.03851 0.00562 0.00000 -0.00637 -0.00654 -0.04505 D134 -2.51238 0.01227 0.00000 -0.00328 -0.00349 -2.51586 D135 2.79802 -0.00462 0.00000 -0.00399 -0.00390 2.79412 D136 0.32415 0.00203 0.00000 -0.00090 -0.00085 0.32331 D137 -1.46651 -0.01165 0.00000 -0.01158 -0.01160 -1.47811 D138 2.34281 -0.00500 0.00000 -0.00849 -0.00855 2.33426 D139 0.01773 0.01086 0.00000 -0.00052 -0.00045 0.01727 D140 -1.22076 0.01894 0.00000 -0.00056 -0.00035 -1.22112 D141 1.33584 -0.02663 0.00000 0.00280 0.00266 1.33850 D142 0.09734 -0.01856 0.00000 0.00275 0.00276 0.10011 D143 -1.89577 -0.00013 0.00000 -0.00118 -0.00125 -1.89702 D144 -3.13426 0.00795 0.00000 -0.00122 -0.00115 -3.13541 D145 -0.34557 0.00325 0.00000 0.00383 0.00386 -0.34171 D146 -1.58406 0.01133 0.00000 0.00379 0.00397 -1.58010 D147 -0.81571 -0.00279 0.00000 0.00631 0.00626 -0.80945 D148 -2.05420 0.00529 0.00000 0.00627 0.00636 -2.04784 D149 2.61015 0.01932 0.00000 -0.00984 -0.00955 2.60060 D150 -2.61934 0.00492 0.00000 -0.00294 -0.00289 -2.62223 D151 0.15117 -0.02938 0.00000 0.01233 0.01212 0.16329 D152 -1.15224 0.02621 0.00000 -0.00980 -0.00964 -1.16188 D153 2.06763 0.00697 0.00000 -0.00713 -0.00702 2.06061 D154 1.22996 -0.03416 0.00000 0.02144 0.02116 1.25113 D155 -0.07344 0.02142 0.00000 -0.00069 -0.00060 -0.07404 D156 -3.13676 0.00218 0.00000 0.00198 0.00202 -3.13474 D157 -0.84217 0.01756 0.00000 -0.00103 -0.00124 -0.84341 D158 -3.02980 0.02147 0.00000 -0.01653 -0.01683 -3.04663 D159 -2.76167 -0.01231 0.00000 0.00456 0.00447 -2.75720 D160 1.33388 -0.00840 0.00000 -0.01094 -0.01112 1.32276 D161 1.28841 0.01713 0.00000 -0.00244 -0.00229 1.28612 D162 -0.89923 0.02103 0.00000 -0.01794 -0.01787 -0.91710 D163 0.73255 -0.00962 0.00000 0.00292 0.00299 0.73553 D164 3.02844 -0.02335 0.00000 0.01067 0.01082 3.03926 D165 2.69306 0.01662 0.00000 0.00501 0.00512 2.69817 D166 -1.29424 0.00289 0.00000 0.01276 0.01295 -1.28129 D167 -1.40253 0.00359 0.00000 0.00914 0.00891 -1.39362 D168 0.89336 -0.01014 0.00000 0.01689 0.01675 0.91011 D169 -1.96706 0.01167 0.00000 -0.00006 -0.00002 -1.96708 D170 1.28251 -0.02173 0.00000 0.00600 0.00600 1.28851 D171 1.75888 -0.01057 0.00000 0.00032 0.00035 1.75923 D172 -1.47998 0.01323 0.00000 -0.00439 -0.00434 -1.48432 D173 1.72839 0.01613 0.00000 -0.01989 -0.02015 1.70824 D174 -1.71827 0.00588 0.00000 -0.01751 -0.01751 -1.73577 D175 0.30039 -0.00115 0.00000 -0.02510 -0.02521 0.27518 Item Value Threshold Converged? Maximum Force 0.352847 0.000450 NO RMS Force 0.032889 0.000300 NO Maximum Displacement 0.110161 0.001800 NO RMS Displacement 0.015130 0.001200 NO Predicted change in Energy= 1.704211D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678019 0.735680 2.542240 2 6 0 -0.989500 1.944648 2.463417 3 6 0 0.413394 1.897024 2.376504 4 6 0 1.069029 0.656023 2.363456 5 6 0 0.470452 0.117689 0.633317 6 6 0 -1.169308 0.118967 0.573826 7 6 0 -0.949941 -0.111126 3.611800 8 6 0 0.531238 -0.142028 3.556828 9 6 0 0.739448 1.242139 0.476692 10 8 0 -0.394335 1.988722 0.221830 11 6 0 -1.501126 1.117885 0.378184 12 8 0 -2.609103 1.633227 0.175445 13 1 0 -1.812803 -0.772386 0.652771 14 1 0 1.151573 -0.733856 0.803944 15 8 0 1.796092 1.824370 0.397446 16 1 0 -2.776730 0.754743 2.600872 17 1 0 -1.440691 -0.884049 4.188295 18 1 0 0.941404 -1.106895 3.832938 19 1 0 2.169875 0.630524 2.271976 20 1 0 0.990102 2.831379 2.305668 21 1 0 -1.538422 2.896547 2.471679 22 1 0 -1.104190 0.831604 4.145311 23 1 0 0.900817 0.590431 4.285429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393513 0.000000 3 C 2.397957 1.406390 0.000000 4 C 2.754012 2.430655 1.403606 0.000000 5 C 2.939699 2.969597 2.491584 1.908266 0.000000 6 C 2.124565 2.633629 2.985981 2.915708 1.640839 7 C 1.546330 2.355113 2.723473 2.494618 3.307754 8 C 2.584681 2.803998 2.358979 1.533049 2.935655 9 C 3.219804 2.725776 2.035798 2.003007 1.166738 10 O 2.932962 2.319672 2.302923 2.916176 2.101890 11 C 2.204657 2.300761 2.875018 3.280292 2.225444 12 O 2.697078 2.820447 3.748299 4.389872 3.462682 13 H 2.421265 3.367276 3.879814 3.643041 2.450687 14 H 3.631501 3.809518 3.152679 2.090611 1.103707 15 O 4.225498 3.470191 2.415327 2.399761 2.173870 16 H 1.100439 2.151502 3.395886 3.854345 3.849844 17 H 2.321496 3.343696 3.801919 3.464182 4.158584 18 H 3.452877 3.862110 3.379871 2.298597 3.458176 19 H 3.858807 3.427130 2.167988 1.104935 2.415832 20 H 3.400998 2.174856 1.100285 2.177554 3.229691 21 H 2.166521 1.098861 2.194924 3.439543 3.890656 22 H 1.705379 2.020096 2.562588 2.815797 3.914496 23 H 3.116119 2.954137 2.364055 1.930434 3.707644 6 7 8 9 10 6 C 0.000000 7 C 3.054562 0.000000 8 C 3.443585 1.482521 0.000000 9 C 2.216822 3.809759 3.383269 0.000000 10 O 2.054378 4.026159 4.064356 1.381232 0.000000 11 C 1.070615 3.502934 3.977645 2.246177 1.416965 12 O 2.127135 4.195727 4.944394 3.384744 2.243597 13 H 1.102192 3.152404 3.784895 3.256271 3.133924 14 H 2.483294 3.562051 2.883305 2.044872 3.184513 15 O 3.425362 4.649614 3.930429 1.209036 2.203593 16 H 2.664007 2.260280 3.558188 4.136811 3.585854 17 H 3.760861 1.081939 2.199512 4.801009 5.008046 18 H 4.071812 2.148870 1.084178 4.101603 4.940359 19 H 3.780945 3.475403 2.220994 2.375551 3.552882 20 H 3.875501 3.758734 3.258390 2.435911 2.639909 21 H 3.384235 3.269906 3.833272 3.450468 2.682332 22 H 3.642471 1.094151 1.992209 4.126295 4.151689 23 H 4.275943 2.090756 1.097243 3.867459 4.488370 11 12 13 14 15 11 C 0.000000 12 O 1.238667 0.000000 13 H 1.935372 2.578548 0.000000 14 H 3.262978 4.487848 2.968478 0.000000 15 O 3.372111 4.414925 4.453364 2.669300 0.000000 16 H 2.588316 2.585059 2.656384 4.569074 5.187474 17 H 4.304456 4.879020 3.556806 4.265703 5.672992 18 H 4.780265 5.787196 4.220310 3.059107 4.596239 19 H 4.159353 5.314084 4.522356 2.248019 2.253629 20 H 3.585732 4.350597 4.855457 3.871969 2.303258 21 H 2.747318 2.831083 4.104240 4.816351 4.070748 22 H 3.798784 4.320556 3.908037 4.324796 4.841870 23 H 4.616719 5.504446 4.734681 3.733276 4.176186 16 17 18 19 20 16 H 0.000000 17 H 2.643966 0.000000 18 H 4.336843 2.418743 0.000000 19 H 4.959083 4.359175 2.639010 0.000000 20 H 4.311448 4.822597 4.224326 2.497351 0.000000 21 H 2.477382 4.153219 4.902052 4.350426 2.534805 22 H 2.277848 1.748870 2.835456 3.777476 3.430662 23 H 4.048343 2.768788 1.757075 2.380359 2.991533 21 22 23 21 H 0.000000 22 H 2.693249 0.000000 23 H 3.815461 2.024314 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 0.461124 -1.612773 0.167593 2 6 0 0.217392 -0.748085 1.232856 3 6 0 0.650587 0.584240 1.109631 4 6 0 1.297204 1.000985 -0.064388 5 6 0 -0.233564 0.895599 -1.198902 6 6 0 -0.861384 -0.620030 -1.166278 7 6 0 1.939782 -1.403510 -0.233550 8 6 0 2.422499 -0.005224 -0.331773 9 6 0 -0.663153 1.378389 -0.227488 10 8 0 -1.540399 0.518080 0.403472 11 6 0 -1.492561 -0.707573 -0.305948 12 8 0 -2.235651 -1.597490 0.130128 13 1 0 -0.711240 -1.391211 -1.939300 14 1 0 0.447641 1.341705 -1.943964 15 8 0 -0.561965 2.486248 0.245985 16 1 0 0.119926 -2.656212 0.243659 17 1 0 2.535877 -2.168422 -0.713313 18 1 0 3.139494 0.135945 -1.132668 19 1 0 1.612771 2.055670 -0.158940 20 1 0 0.469234 1.297344 1.927691 21 1 0 -0.296266 -1.110267 2.134230 22 1 0 2.025101 -1.562357 0.845642 23 1 0 2.934027 0.230981 0.609763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3184080 1.1642240 0.8015247 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 495.5692072153 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=895364. SCF Done: E(RAM1) = 0.575397687551 A.U. after 19 cycles Convg = 0.2967D-08 -V/T = 1.0120 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 -0.004098472 -0.068542094 0.038064010 2 6 0.058112962 0.063953291 0.027869914 3 6 -0.066223107 0.090171673 0.081476628 4 6 0.003120079 -0.082798675 0.072493484 5 6 -0.154729063 -0.540755670 0.133412874 6 6 0.278916554 -0.791777649 0.196423128 7 6 -0.024236440 0.027781948 -0.020866328 8 6 0.012638329 0.003914968 -0.032976705 9 6 0.110016097 0.413670557 -0.201908458 10 8 -0.016711821 0.131046073 -0.060063826 11 6 -0.264146185 0.675170454 -0.216487059 12 8 -0.048867586 0.054822846 -0.014908950 13 1 0.013091627 -0.018050429 -0.006582759 14 1 -0.012343813 -0.019397570 -0.026648203 15 8 0.108882400 0.085462265 -0.040360031 16 1 -0.003618991 -0.008096183 -0.010335819 17 1 -0.010237019 -0.023623754 -0.009030755 18 1 0.010899076 -0.019767342 -0.010005822 19 1 0.005980644 -0.002811801 -0.000497781 20 1 0.000196953 0.006282727 0.001598992 21 1 0.001464775 0.003089505 -0.005957891 22 1 -0.008544553 0.015259510 0.068883704 23 1 0.010437554 0.004995350 0.036407654 ------------------------------------------------------------------- Cartesian Forces: Max 0.791777649 RMS 0.169402211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.584667085 RMS 0.050912004 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 --- -0.11007 0.00727 0.01340 0.01874 0.02346 Eigenvalues --- 0.02696 0.03005 0.03040 0.03419 0.03490 Eigenvalues --- 0.03540 0.03634 0.03759 0.04242 0.04408 Eigenvalues --- 0.04694 0.04759 0.04867 0.05045 0.05265 Eigenvalues --- 0.05683 0.05916 0.06076 0.06270 0.06483 Eigenvalues --- 0.06897 0.07061 0.07392 0.07485 0.07875 Eigenvalues --- 0.08280 0.08499 0.09238 0.09646 0.09662 Eigenvalues --- 0.10398 0.10552 0.12227 0.12460 0.14512 Eigenvalues --- 0.16522 0.19308 0.20918 0.20962 0.23131 Eigenvalues --- 0.24082 0.25339 0.25770 0.26555 0.27347 Eigenvalues --- 0.28187 0.30372 0.33708 0.33717 0.34618 Eigenvalues --- 0.35451 0.35923 0.37229 0.37230 0.39315 Eigenvalues --- 0.66259 0.94004 1.124611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D97 D96 D106 D95 R30 1 0.44746 0.38645 -0.36291 0.34784 -0.23356 A93 D91 D88 D173 A61 1 -0.14235 0.12961 0.12129 0.12111 0.11550 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00569 0.00760 -0.08296 -0.11007 2 R2 -0.03717 -0.04329 0.00963 0.00727 3 R3 0.09237 0.00347 0.02949 0.01340 4 R4 -0.18976 -0.09164 -0.00137 0.01874 5 R5 -0.07079 -0.06786 -0.00839 0.02346 6 R6 -0.00306 -0.00223 0.01548 0.02696 7 R7 0.11137 0.00510 0.00852 0.03005 8 R8 -0.19331 -0.07013 0.00252 0.03040 9 R9 -0.14112 -0.02794 -0.01641 0.03419 10 R10 0.00370 -0.00152 0.00190 0.03490 11 R11 -0.03884 -0.00065 0.00667 0.03540 12 R12 -0.17768 -0.05384 0.00220 0.03634 13 R13 -0.13299 -0.03402 0.00254 0.03759 14 R14 -0.13887 -0.05619 0.00295 0.04242 15 R15 -0.00288 -0.00364 -0.00256 0.04408 16 R16 -0.07008 -0.03158 0.00741 0.04694 17 R17 0.06033 -0.00334 -0.01330 0.04759 18 R18 -0.21914 -0.07078 0.03116 0.04867 19 R19 -0.13463 -0.07294 -0.01261 0.05045 20 R20 -0.22902 -0.09469 0.03314 0.05265 21 R21 -0.02412 -0.01103 0.02430 0.05683 22 R22 0.13291 -0.09336 -0.01500 0.05916 23 R23 -0.19294 -0.04150 0.03298 0.06076 24 R24 -0.06004 -0.01180 0.00062 0.06270 25 R25 -0.00393 -0.03722 -0.02248 0.06483 26 R26 -0.05347 -0.01578 0.01985 0.06897 27 R27 -0.01188 -0.00155 -0.00150 0.07061 28 R28 -0.05387 -0.00373 0.03058 0.07392 29 R29 -0.10818 -0.01783 0.01641 0.07485 30 R30 -0.13465 -0.23356 0.00405 0.07875 31 R31 -0.06398 -0.00514 0.00343 0.08280 32 R32 -0.11840 -0.04406 0.02842 0.08499 33 R33 0.12782 0.00181 -0.00627 0.09238 34 R34 0.03419 -0.00260 -0.01654 0.09646 35 R35 -0.07107 -0.01121 0.01532 0.09662 36 R36 -0.06659 -0.00664 0.00688 0.10398 37 R37 -0.03470 -0.03888 0.00150 0.10552 38 R38 -0.09978 -0.03829 0.00643 0.12227 39 R39 -0.13193 -0.04294 -0.00539 0.12460 40 R40 -0.05694 -0.00873 -0.01248 0.14512 41 R41 -0.19020 -0.01587 0.01580 0.16522 42 A1 0.00524 0.00416 0.00273 0.19308 43 A2 -0.03342 -0.04073 -0.00320 0.20918 44 A3 -0.00139 0.00811 -0.05411 0.20962 45 A4 -0.01823 -0.00044 0.00318 0.23131 46 A5 -0.01676 0.01810 0.04317 0.24082 47 A6 0.03833 0.02583 -0.01506 0.25339 48 A7 -0.00560 0.01701 0.03152 0.25770 49 A8 0.01596 0.03014 0.02554 0.26555 50 A9 0.02169 -0.00155 0.01893 0.27347 51 A10 -0.00365 -0.00505 0.00834 0.28187 52 A11 0.01360 0.01019 -0.01700 0.30372 53 A12 0.03078 0.01925 -0.00062 0.33708 54 A13 -0.01338 0.00531 -0.00422 0.33717 55 A14 -0.01843 -0.02545 -0.06303 0.34618 56 A15 -0.01061 -0.00693 -0.07064 0.35451 57 A16 0.01095 0.00320 0.10141 0.35923 58 A17 0.02400 0.00163 0.02820 0.37229 59 A18 0.02220 0.01155 0.00267 0.37230 60 A19 0.00660 0.01537 0.06887 0.39315 61 A20 0.04250 0.01195 -0.00455 0.66259 62 A21 0.00683 -0.00876 -0.29556 0.94004 63 A22 0.02832 -0.00132 0.81510 1.12461 64 A23 -0.02829 -0.00663 0.000001000.00000 65 A24 0.02823 -0.00438 0.000001000.00000 66 A25 -0.01380 -0.00525 0.000001000.00000 67 A26 0.07588 0.01609 0.000001000.00000 68 A27 0.04677 0.02586 0.000001000.00000 69 A28 -0.01827 -0.01122 0.000001000.00000 70 A29 -0.03147 -0.03376 0.000001000.00000 71 A30 -0.01732 -0.00427 0.000001000.00000 72 A31 0.03712 0.02035 0.000001000.00000 73 A32 -0.00142 -0.01727 0.000001000.00000 74 A33 0.00095 0.01117 0.000001000.00000 75 A34 0.05107 0.03492 0.000001000.00000 76 A35 -0.04132 -0.02895 0.000001000.00000 77 A36 0.02347 0.00176 0.000001000.00000 78 A37 -0.00119 -0.01065 0.000001000.00000 79 A38 -0.02997 0.00608 0.000001000.00000 80 A39 -0.02397 0.00038 0.000001000.00000 81 A40 -0.02111 0.00675 0.000001000.00000 82 A41 0.02359 0.02049 0.000001000.00000 83 A42 0.02142 0.03707 0.000001000.00000 84 A43 0.00763 0.01765 0.000001000.00000 85 A44 0.01854 0.00635 0.000001000.00000 86 A45 -0.02727 -0.02396 0.000001000.00000 87 A46 -0.00427 0.00853 0.000001000.00000 88 A47 0.01466 0.02558 0.000001000.00000 89 A48 0.05486 0.01502 0.000001000.00000 90 A49 -0.06428 -0.03923 0.000001000.00000 91 A50 0.02432 -0.00692 0.000001000.00000 92 A51 0.06413 0.06941 0.000001000.00000 93 A52 -0.11562 -0.00565 0.000001000.00000 94 A53 -0.01251 0.04776 0.000001000.00000 95 A54 -0.06657 -0.08025 0.000001000.00000 96 A55 -0.00035 0.05021 0.000001000.00000 97 A56 0.05969 0.02663 0.000001000.00000 98 A57 -0.06275 -0.10883 0.000001000.00000 99 A58 0.01630 0.01864 0.000001000.00000 100 A59 0.01697 0.02633 0.000001000.00000 101 A60 0.05372 -0.05136 0.000001000.00000 102 A61 -0.04488 0.11550 0.000001000.00000 103 A62 -0.03117 0.03930 0.000001000.00000 104 A63 0.01854 -0.00265 0.000001000.00000 105 A64 0.08474 0.01287 0.000001000.00000 106 A65 0.02688 0.01133 0.000001000.00000 107 A66 0.00867 0.01478 0.000001000.00000 108 A67 0.01657 0.00485 0.000001000.00000 109 A68 -0.00496 -0.02482 0.000001000.00000 110 A69 -0.02702 0.00709 0.000001000.00000 111 A70 0.05644 0.01983 0.000001000.00000 112 A71 0.08636 0.01364 0.000001000.00000 113 A72 0.02507 0.01638 0.000001000.00000 114 A73 0.00426 0.01501 0.000001000.00000 115 A74 -0.01365 0.00792 0.000001000.00000 116 A75 0.01587 0.00741 0.000001000.00000 117 A76 0.01599 -0.00021 0.000001000.00000 118 A77 0.04945 0.01829 0.000001000.00000 119 A78 0.03053 0.00143 0.000001000.00000 120 A79 -0.00673 -0.00059 0.000001000.00000 121 A80 -0.03325 -0.01841 0.000001000.00000 122 A81 0.06478 0.01166 0.000001000.00000 123 A82 0.00529 0.01470 0.000001000.00000 124 A83 -0.05286 -0.01994 0.000001000.00000 125 A84 -0.03108 -0.01851 0.000001000.00000 126 A85 0.07924 0.03717 0.000001000.00000 127 A86 0.02946 0.01565 0.000001000.00000 128 A87 0.02157 0.01045 0.000001000.00000 129 A88 0.02575 0.01317 0.000001000.00000 130 A89 -0.04393 -0.01436 0.000001000.00000 131 A90 -0.02624 -0.02172 0.000001000.00000 132 A91 -0.08121 -0.02180 0.000001000.00000 133 A92 -0.00658 -0.01190 0.000001000.00000 134 A93 -0.02651 -0.14235 0.000001000.00000 135 D1 0.01778 0.02461 0.000001000.00000 136 D2 0.00414 0.02208 0.000001000.00000 137 D3 0.01508 0.01681 0.000001000.00000 138 D4 -0.00559 0.03637 0.000001000.00000 139 D5 -0.01922 0.03384 0.000001000.00000 140 D6 -0.00828 0.02858 0.000001000.00000 141 D7 0.00204 0.02503 0.000001000.00000 142 D8 -0.01159 0.02250 0.000001000.00000 143 D9 -0.00065 0.01724 0.000001000.00000 144 D10 -0.02514 -0.00843 0.000001000.00000 145 D11 -0.03878 -0.01095 0.000001000.00000 146 D12 -0.02784 -0.01622 0.000001000.00000 147 D13 -0.02377 -0.01588 0.000001000.00000 148 D14 0.01445 0.02292 0.000001000.00000 149 D15 -0.03034 -0.00720 0.000001000.00000 150 D16 0.00932 -0.05245 0.000001000.00000 151 D17 -0.05665 0.02680 0.000001000.00000 152 D18 -0.05210 0.00279 0.000001000.00000 153 D19 0.00145 0.00800 0.000001000.00000 154 D20 -0.00678 -0.05982 0.000001000.00000 155 D21 -0.07275 0.01943 0.000001000.00000 156 D22 -0.06820 -0.00458 0.000001000.00000 157 D23 -0.01465 0.00063 0.000001000.00000 158 D24 -0.02145 -0.06567 0.000001000.00000 159 D25 -0.08741 0.01358 0.000001000.00000 160 D26 -0.08287 -0.01043 0.000001000.00000 161 D27 -0.02932 -0.00522 0.000001000.00000 162 D28 -0.00115 -0.04770 0.000001000.00000 163 D29 -0.06711 0.03155 0.000001000.00000 164 D30 -0.06256 0.00754 0.000001000.00000 165 D31 -0.00901 0.01275 0.000001000.00000 166 D32 0.04886 -0.01023 0.000001000.00000 167 D33 -0.01710 0.06902 0.000001000.00000 168 D34 -0.01256 0.04501 0.000001000.00000 169 D35 0.04099 0.05022 0.000001000.00000 170 D36 0.06042 0.02547 0.000001000.00000 171 D37 -0.01014 -0.00734 0.000001000.00000 172 D38 0.02267 -0.00425 0.000001000.00000 173 D39 -0.04789 -0.03706 0.000001000.00000 174 D40 -0.00575 -0.01989 0.000001000.00000 175 D41 -0.07631 -0.05269 0.000001000.00000 176 D42 -0.01440 -0.00883 0.000001000.00000 177 D43 -0.04102 -0.02634 0.000001000.00000 178 D44 -0.02057 -0.02641 0.000001000.00000 179 D45 0.01857 -0.00400 0.000001000.00000 180 D46 0.01379 0.02111 0.000001000.00000 181 D47 -0.01283 0.00360 0.000001000.00000 182 D48 0.00763 0.00353 0.000001000.00000 183 D49 0.04677 0.02594 0.000001000.00000 184 D50 -0.01170 -0.00092 0.000001000.00000 185 D51 -0.03832 -0.01843 0.000001000.00000 186 D52 -0.01787 -0.01850 0.000001000.00000 187 D53 0.02127 0.00392 0.000001000.00000 188 D54 -0.01312 -0.02152 0.000001000.00000 189 D55 -0.00393 -0.01093 0.000001000.00000 190 D56 -0.07137 -0.03465 0.000001000.00000 191 D57 -0.07683 -0.04459 0.000001000.00000 192 D58 -0.03921 -0.02646 0.000001000.00000 193 D59 -0.04467 -0.03641 0.000001000.00000 194 D60 -0.00347 -0.03045 0.000001000.00000 195 D61 0.01533 0.00337 0.000001000.00000 196 D62 0.00019 -0.03638 0.000001000.00000 197 D63 0.05722 0.01029 0.000001000.00000 198 D64 0.03349 -0.00869 0.000001000.00000 199 D65 0.05229 0.02513 0.000001000.00000 200 D66 0.03715 -0.01462 0.000001000.00000 201 D67 0.09418 0.03205 0.000001000.00000 202 D68 -0.03649 -0.03530 0.000001000.00000 203 D69 -0.01769 -0.00148 0.000001000.00000 204 D70 -0.03283 -0.04123 0.000001000.00000 205 D71 0.02420 0.00544 0.000001000.00000 206 D72 -0.00768 0.01479 0.000001000.00000 207 D73 -0.02744 -0.00493 0.000001000.00000 208 D74 0.02911 -0.00176 0.000001000.00000 209 D75 -0.00413 -0.01337 0.000001000.00000 210 D76 0.03456 -0.00084 0.000001000.00000 211 D77 -0.02986 -0.00044 0.000001000.00000 212 D78 -0.02817 0.00109 0.000001000.00000 213 D79 0.00643 0.01368 0.000001000.00000 214 D80 -0.04151 -0.03799 0.000001000.00000 215 D81 -0.03705 -0.00926 0.000001000.00000 216 D82 -0.04103 -0.01387 0.000001000.00000 217 D83 -0.00736 -0.02057 0.000001000.00000 218 D84 0.02979 0.01804 0.000001000.00000 219 D85 0.03803 0.07906 0.000001000.00000 220 D86 0.03469 0.02167 0.000001000.00000 221 D87 0.07185 0.06028 0.000001000.00000 222 D88 0.08009 0.12129 0.000001000.00000 223 D89 0.03867 0.02999 0.000001000.00000 224 D90 0.07583 0.06860 0.000001000.00000 225 D91 0.08407 0.12961 0.000001000.00000 226 D92 0.01981 0.00758 0.000001000.00000 227 D93 0.05697 0.04618 0.000001000.00000 228 D94 0.06521 0.10720 0.000001000.00000 229 D95 0.08647 0.34784 0.000001000.00000 230 D96 0.12362 0.38645 0.000001000.00000 231 D97 0.13186 0.44746 0.000001000.00000 232 D98 -0.00936 -0.01764 0.000001000.00000 233 D99 0.02780 0.02097 0.000001000.00000 234 D100 0.03604 0.08198 0.000001000.00000 235 D101 -0.02169 -0.05316 0.000001000.00000 236 D102 -0.03541 -0.05161 0.000001000.00000 237 D103 0.03329 -0.01523 0.000001000.00000 238 D104 0.01956 -0.01368 0.000001000.00000 239 D105 -0.03326 -0.02312 0.000001000.00000 240 D106 -0.08717 -0.36291 0.000001000.00000 241 D107 -0.01811 -0.01554 0.000001000.00000 242 D108 0.01710 0.00163 0.000001000.00000 243 D109 -0.06847 -0.01461 0.000001000.00000 244 D110 0.00962 0.00505 0.000001000.00000 245 D111 0.05824 0.00473 0.000001000.00000 246 D112 -0.02733 -0.01151 0.000001000.00000 247 D113 0.05076 0.00815 0.000001000.00000 248 D114 0.00847 0.00668 0.000001000.00000 249 D115 -0.07710 -0.00956 0.000001000.00000 250 D116 0.00099 0.01010 0.000001000.00000 251 D117 -0.00847 0.01181 0.000001000.00000 252 D118 -0.01488 0.00599 0.000001000.00000 253 D119 0.06146 0.02068 0.000001000.00000 254 D120 0.00808 0.02590 0.000001000.00000 255 D121 0.00224 0.00481 0.000001000.00000 256 D122 0.04042 0.00931 0.000001000.00000 257 D123 0.03401 0.00349 0.000001000.00000 258 D124 0.11035 0.01818 0.000001000.00000 259 D125 0.05697 0.02340 0.000001000.00000 260 D126 0.05112 0.00231 0.000001000.00000 261 D127 0.06398 0.02309 0.000001000.00000 262 D128 0.05910 0.01261 0.000001000.00000 263 D129 0.00147 -0.00203 0.000001000.00000 264 D130 -0.02039 0.00065 0.000001000.00000 265 D131 -0.02527 -0.00982 0.000001000.00000 266 D132 -0.08290 -0.02447 0.000001000.00000 267 D133 -0.01133 0.04422 0.000001000.00000 268 D134 -0.08048 0.04924 0.000001000.00000 269 D135 0.07419 -0.00298 0.000001000.00000 270 D136 0.00504 0.00204 0.000001000.00000 271 D137 0.11672 0.02663 0.000001000.00000 272 D138 0.04757 0.03166 0.000001000.00000 273 D139 -0.01792 0.00407 0.000001000.00000 274 D140 -0.03110 -0.01232 0.000001000.00000 275 D141 0.06481 0.01617 0.000001000.00000 276 D142 0.05163 -0.00021 0.000001000.00000 277 D143 -0.00150 0.00393 0.000001000.00000 278 D144 -0.01468 -0.01245 0.000001000.00000 279 D145 -0.02473 0.00695 0.000001000.00000 280 D146 -0.03791 -0.00943 0.000001000.00000 281 D147 -0.02246 0.00088 0.000001000.00000 282 D148 -0.03563 -0.01550 0.000001000.00000 283 D149 0.01523 -0.00015 0.000001000.00000 284 D150 0.01299 0.00742 0.000001000.00000 285 D151 0.01201 0.01612 0.000001000.00000 286 D152 -0.04619 -0.00352 0.000001000.00000 287 D153 0.00494 0.01095 0.000001000.00000 288 D154 -0.01015 0.01015 0.000001000.00000 289 D155 -0.06835 -0.00949 0.000001000.00000 290 D156 -0.01723 0.00498 0.000001000.00000 291 D157 -0.02593 -0.03755 0.000001000.00000 292 D158 0.03059 -0.00199 0.000001000.00000 293 D159 0.01229 0.00125 0.000001000.00000 294 D160 0.06882 0.03681 0.000001000.00000 295 D161 -0.03250 -0.02887 0.000001000.00000 296 D162 0.02402 0.00669 0.000001000.00000 297 D163 -0.00377 0.02157 0.000001000.00000 298 D164 -0.00669 0.00967 0.000001000.00000 299 D165 -0.05172 -0.03010 0.000001000.00000 300 D166 -0.05463 -0.04200 0.000001000.00000 301 D167 -0.05124 -0.00598 0.000001000.00000 302 D168 -0.05415 -0.01788 0.000001000.00000 303 D169 -0.02851 -0.02722 0.000001000.00000 304 D170 0.04783 -0.01253 0.000001000.00000 305 D171 0.02757 0.01169 0.000001000.00000 306 D172 -0.03006 -0.00296 0.000001000.00000 307 D173 -0.06828 0.12111 0.000001000.00000 308 D174 0.01724 0.07390 0.000001000.00000 309 D175 0.05977 0.10352 0.000001000.00000 RFO step: Lambda0=4.451885212D-02 Lambda=-5.19324776D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.01559217 RMS(Int)= 0.00057915 Iteration 2 RMS(Cart)= 0.00032243 RMS(Int)= 0.00017162 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00017162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 0.13420 0.00000 0.04924 0.04924 2.68260 R2 4.01485 0.02450 0.00000 -0.00398 -0.00402 4.01083 R3 2.92214 -0.01883 0.00000 -0.01588 -0.01580 2.90634 R4 4.16620 0.09527 0.00000 0.01453 0.01488 4.18108 R5 4.57553 0.03780 0.00000 -0.00765 -0.00789 4.56764 R6 2.07953 0.00292 0.00000 -0.00008 -0.00008 2.07945 R7 2.65769 -0.00621 0.00000 -0.01448 -0.01431 2.64338 R8 4.38354 0.01476 0.00000 -0.00531 -0.00533 4.37821 R9 4.34781 0.01163 0.00000 0.00740 0.00745 4.35525 R10 2.07655 0.00190 0.00000 -0.00153 -0.00153 2.07502 R11 2.65243 0.10522 0.00000 0.04133 0.04129 2.69372 R12 3.84710 0.01983 0.00000 0.00172 0.00163 3.84873 R13 4.35189 0.03830 0.00000 0.01082 0.01075 4.36264 R14 4.56431 0.04652 0.00000 0.00705 0.00720 4.57151 R15 2.07924 0.00641 0.00000 0.00115 0.00116 2.08040 R16 3.60610 0.02520 0.00000 0.00485 0.00505 3.61115 R17 2.89704 0.00204 0.00000 -0.00679 -0.00688 2.89017 R18 3.78513 0.06520 0.00000 0.01475 0.01489 3.80003 R19 3.95068 0.03941 0.00000 -0.00149 -0.00159 3.94910 R20 4.53489 0.09044 0.00000 0.01685 0.01689 4.55178 R21 2.08803 0.00214 0.00000 -0.00062 -0.00049 2.08753 R22 3.10074 -0.08376 0.00000 -0.08245 -0.08281 3.01793 R23 2.20482 0.39337 0.00000 0.13721 0.13716 2.34198 R24 2.08570 -0.05110 0.00000 -0.01716 -0.01723 2.06847 R25 2.02317 0.58467 0.00000 0.17558 0.17542 2.19859 R26 2.08284 -0.03760 0.00000 -0.01604 -0.01610 2.06674 R27 2.80156 0.02207 0.00000 0.00801 0.00841 2.80996 R28 2.04457 0.01671 0.00000 0.00903 0.00903 2.05360 R29 2.06765 0.03408 0.00000 0.01596 0.01597 2.08361 R30 3.95096 0.01236 0.00000 -0.06638 -0.06715 3.88380 R31 2.04880 0.01917 0.00000 0.01057 0.01057 2.05937 R32 2.07349 0.01335 0.00000 -0.00074 0.00013 2.07362 R33 2.61015 0.11949 0.00000 0.02610 0.02628 2.63643 R34 2.28475 0.03887 0.00000 0.01343 0.01350 2.29825 R35 4.48914 0.01241 0.00000 0.00628 0.00625 4.49539 R36 4.60321 -0.01262 0.00000 -0.00107 -0.00123 4.60198 R37 2.67768 0.06648 0.00000 0.00536 0.00561 2.68329 R38 2.34074 0.06896 0.00000 -0.00058 -0.00058 2.34016 R39 4.25874 0.01711 0.00000 0.00078 0.00050 4.25924 R40 4.35253 -0.00108 0.00000 -0.00008 0.00008 4.35261 R41 3.22270 0.03017 0.00000 0.01923 0.01922 3.24192 A1 1.65201 0.05629 0.00000 0.01954 0.01955 1.67156 A2 1.85624 0.03348 0.00000 0.00066 0.00082 1.85706 A3 2.12201 0.04059 0.00000 0.01587 0.01588 2.13789 A4 2.07293 -0.02724 0.00000 -0.00851 -0.00861 2.06432 A5 1.94888 -0.06996 0.00000 -0.01530 -0.01532 1.93356 A6 1.86864 0.01319 0.00000 0.01041 0.01042 1.87906 A7 2.39808 0.05638 0.00000 0.02425 0.02429 2.42237 A8 1.79762 -0.05997 0.00000 -0.01042 -0.01056 1.78706 A9 2.02945 -0.00330 0.00000 -0.00379 -0.00392 2.02552 A10 0.85853 0.10726 0.00000 0.03253 0.03267 0.89120 A11 1.70057 -0.02986 0.00000 -0.00694 -0.00715 1.69342 A12 1.56758 0.00845 0.00000 0.00734 0.00742 1.57500 A13 2.05667 -0.03125 0.00000 -0.00768 -0.00779 2.04888 A14 1.77003 0.02278 0.00000 -0.00176 -0.00170 1.76832 A15 2.09937 0.03060 0.00000 0.00876 0.00882 2.10819 A16 1.72505 0.02525 0.00000 0.00750 0.00754 1.73259 A17 2.12715 0.00064 0.00000 -0.00107 -0.00103 2.12612 A18 1.69005 -0.03378 0.00000 -0.00890 -0.00892 1.68113 A19 1.77932 -0.03914 0.00000 -0.00721 -0.00723 1.77209 A20 2.09031 -0.01336 0.00000 -0.00456 -0.00456 2.08575 A21 1.80115 0.01167 0.00000 0.00006 0.00009 1.80125 A22 2.24298 0.01796 0.00000 0.00406 0.00414 2.24712 A23 2.09216 0.01001 0.00000 0.00341 0.00344 2.09560 A24 1.76231 0.02774 0.00000 0.00394 0.00397 1.76628 A25 2.10063 0.00335 0.00000 0.00113 0.00111 2.10173 A26 0.97080 0.02451 0.00000 0.00805 0.00818 0.97898 A27 1.66071 -0.02167 0.00000 -0.00126 -0.00124 1.65947 A28 1.68236 0.05767 0.00000 0.01696 0.01696 1.69932 A29 1.86415 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0.00924 0.00921 2.01889 A86 0.96349 0.00610 0.00000 0.00575 0.00575 0.96924 A87 0.96197 0.01510 0.00000 0.00791 0.00787 0.96984 A88 1.15985 0.01218 0.00000 0.00771 0.00770 1.16755 A89 1.34643 -0.04947 0.00000 -0.01957 -0.01956 1.32687 A90 1.45445 0.02089 0.00000 0.00086 0.00072 1.45516 A91 1.39414 -0.05791 0.00000 -0.01954 -0.01960 1.37454 A92 1.59939 0.01864 0.00000 0.00197 0.00188 1.60127 A93 1.87338 -0.01180 0.00000 -0.05185 -0.05214 1.82124 D1 -1.17006 0.04183 0.00000 0.02151 0.02144 -1.14861 D2 0.14103 0.06343 0.00000 0.02876 0.02869 0.16972 D3 1.97327 0.04859 0.00000 0.01999 0.01991 1.99317 D4 0.82304 -0.00513 0.00000 0.01236 0.01236 0.83540 D5 2.13413 0.01647 0.00000 0.01961 0.01960 2.15373 D6 -2.31682 0.00163 0.00000 0.01084 0.01082 -2.30600 D7 -1.22072 0.02088 0.00000 0.01554 0.01558 -1.20515 D8 0.09036 0.04248 0.00000 0.02279 0.02282 0.11318 D9 1.92260 0.02764 0.00000 0.01401 0.01404 1.93664 D10 -3.13128 -0.00053 0.00000 -0.00039 -0.00037 -3.13165 D11 -1.82019 0.02107 0.00000 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D103 2.26332 -0.01682 0.00000 -0.01606 -0.01598 2.24734 D104 -2.97994 -0.01880 0.00000 -0.01363 -0.01339 -2.99333 D105 2.30537 0.03400 0.00000 0.00486 0.00445 2.30982 D106 2.11671 -0.00472 0.00000 -0.12147 -0.12152 1.99519 D107 2.85727 0.00185 0.00000 -0.00495 -0.00494 2.85233 D108 -0.00472 0.01560 0.00000 0.00202 0.00208 -0.00264 D109 1.44678 -0.04586 0.00000 -0.01597 -0.01603 1.43075 D110 -1.76239 -0.03760 0.00000 -0.01302 -0.01313 -1.77553 D111 -1.41658 0.06481 0.00000 0.01796 0.01803 -1.39856 D112 0.03492 0.00336 0.00000 -0.00003 -0.00009 0.03483 D113 3.10893 0.01161 0.00000 0.00292 0.00281 3.11174 D114 1.70209 0.05204 0.00000 0.01792 0.01809 1.72018 D115 -3.12959 -0.00941 0.00000 -0.00007 -0.00003 -3.12962 D116 -0.05558 -0.00116 0.00000 0.00288 0.00287 -0.05271 D117 1.40431 -0.01098 0.00000 0.00138 0.00137 1.40568 D118 -0.07930 0.01106 0.00000 0.00643 0.00646 -0.07284 D119 -3.10690 -0.03770 0.00000 -0.01035 -0.01021 -3.11710 D120 2.36094 -0.00462 0.00000 0.00775 0.00778 2.36872 D121 1.57760 0.00126 0.00000 0.00159 0.00167 1.57927 D122 -1.71438 0.00107 0.00000 0.00098 0.00088 -1.71350 D123 3.08519 0.02311 0.00000 0.00603 0.00597 3.09117 D124 0.05759 -0.02565 0.00000 -0.01074 -0.01069 0.04690 D125 -0.75775 0.00743 0.00000 0.00735 0.00729 -0.75046 D126 -1.54109 0.01331 0.00000 0.00119 0.00118 -1.53991 D127 -1.26202 0.00192 0.00000 0.00309 0.00312 -1.25890 D128 0.02686 -0.02118 0.00000 -0.00779 -0.00776 0.01910 D129 3.06649 0.01476 0.00000 0.00245 0.00236 3.06885 D130 1.94755 -0.00918 0.00000 -0.00122 -0.00108 1.94647 D131 -3.04676 -0.03227 0.00000 -0.01211 -0.01195 -3.05871 D132 -0.00713 0.00366 0.00000 -0.00187 -0.00183 -0.00896 D133 -0.04505 0.00496 0.00000 0.01792 0.01768 -0.02737 D134 -2.51586 0.01022 0.00000 0.02728 0.02684 -2.48902 D135 2.79412 -0.00279 0.00000 -0.00745 -0.00704 2.78709 D136 0.32331 0.00247 0.00000 0.00191 0.00212 0.32543 D137 -1.47811 -0.01020 0.00000 -0.00376 -0.00363 -1.48174 D138 2.33426 -0.00495 0.00000 0.00560 0.00553 2.33979 D139 0.01727 0.00962 0.00000 0.00852 0.00860 0.02587 D140 -1.22112 0.02324 0.00000 0.00651 0.00657 -1.21455 D141 1.33850 -0.03850 0.00000 -0.01025 -0.01022 1.32828 D142 0.10011 -0.02487 0.00000 -0.01226 -0.01225 0.08786 D143 -1.89702 -0.00071 0.00000 0.00304 0.00302 -1.89400 D144 -3.13541 0.01291 0.00000 0.00103 0.00099 -3.13442 D145 -0.34171 -0.00264 0.00000 0.00598 0.00613 -0.33557 D146 -1.58010 0.01098 0.00000 0.00397 0.00411 -1.57599 D147 -0.80945 -0.00876 0.00000 0.00012 0.00011 -0.80934 D148 -2.04784 0.00487 0.00000 -0.00189 -0.00192 -2.04976 D149 2.60060 0.02816 0.00000 0.00819 0.00833 2.60893 D150 -2.62223 0.00546 0.00000 0.00402 0.00418 -2.61805 D151 0.16329 -0.04636 0.00000 -0.00965 -0.00974 0.15354 D152 -1.16188 0.04137 0.00000 0.01589 0.01579 -1.14609 D153 2.06061 0.01310 0.00000 0.00858 0.00849 2.06910 D154 1.25113 -0.05903 0.00000 -0.01383 -0.01391 1.23721 D155 -0.07404 0.02870 0.00000 0.01172 0.01163 -0.06242 D156 -3.13474 0.00043 0.00000 0.00440 0.00432 -3.13041 D157 -0.84341 0.02795 0.00000 -0.00114 -0.00128 -0.84469 D158 -3.04663 0.03954 0.00000 0.01087 0.01061 -3.03602 D159 -2.75720 -0.01828 0.00000 -0.00718 -0.00726 -2.76446 D160 1.32276 -0.00670 0.00000 0.00483 0.00463 1.32739 D161 1.28612 0.02544 0.00000 0.00070 0.00082 1.28695 D162 -0.91710 0.03702 0.00000 0.01271 0.01272 -0.90438 D163 0.73553 -0.01794 0.00000 0.00204 0.00209 0.73762 D164 3.03926 -0.03643 0.00000 -0.00897 -0.00880 3.03046 D165 2.69817 0.01926 0.00000 0.00081 0.00085 2.69902 D166 -1.28129 0.00077 0.00000 -0.01020 -0.01004 -1.29132 D167 -1.39362 -0.00139 0.00000 0.00255 0.00234 -1.39128 D168 0.91011 -0.01989 0.00000 -0.00846 -0.00854 0.90157 D169 -1.96708 0.01964 0.00000 -0.00231 -0.00226 -1.96934 D170 1.28851 -0.02912 0.00000 -0.01909 -0.01893 1.26958 D171 1.75923 -0.01587 0.00000 -0.00330 -0.00329 1.75594 D172 -1.48432 0.02006 0.00000 0.00694 0.00683 -1.47749 D173 1.70824 0.01567 0.00000 0.05316 0.05252 1.76076 D174 -1.73577 0.00792 0.00000 0.02779 0.02781 -1.70797 D175 0.27518 0.00051 0.00000 0.03148 0.03121 0.30639 Item Value Threshold Converged? Maximum Force 0.584667 0.000450 NO RMS Force 0.050912 0.000300 NO Maximum Displacement 0.098501 0.001800 NO RMS Displacement 0.015832 0.001200 NO Predicted change in Energy=-2.103467D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673275 0.728548 2.537023 2 6 0 -0.980034 1.964958 2.460309 3 6 0 0.415236 1.916163 2.373574 4 6 0 1.073812 0.652073 2.357002 5 6 0 0.450362 0.073511 0.645786 6 6 0 -1.145689 0.066842 0.590605 7 6 0 -0.954977 -0.106191 3.610616 8 6 0 0.530019 -0.144220 3.544141 9 6 0 0.740614 1.265651 0.471222 10 8 0 -0.402553 2.024033 0.217358 11 6 0 -1.510632 1.149524 0.371007 12 8 0 -2.623735 1.653325 0.169214 13 1 0 -1.792735 -0.810628 0.677186 14 1 0 1.136636 -0.761426 0.819075 15 8 0 1.807891 1.843992 0.396825 16 1 0 -2.771879 0.749677 2.596120 17 1 0 -1.430579 -0.894383 4.188121 18 1 0 0.960195 -1.111857 3.801496 19 1 0 2.174003 0.629811 2.260092 20 1 0 0.996525 2.848506 2.304137 21 1 0 -1.526535 2.917309 2.469578 22 1 0 -1.118396 0.837644 4.156689 23 1 0 0.854981 0.568399 4.312691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419570 0.000000 3 C 2.408116 1.398815 0.000000 4 C 2.754042 2.439801 1.425455 0.000000 5 C 2.918164 2.985984 2.526232 1.910937 0.000000 6 C 2.122438 2.669472 3.005903 2.896349 1.597019 7 C 1.537968 2.369282 2.738188 2.502499 3.285953 8 C 2.574979 2.811332 2.372463 1.529410 2.907613 9 C 3.222246 2.721420 2.036659 2.010887 1.239321 10 O 2.945141 2.316852 2.308610 2.939388 2.171531 11 C 2.212531 2.304701 2.882182 3.297117 2.253620 12 O 2.713872 2.836896 3.763460 4.411437 3.488983 13 H 2.417090 3.397630 3.897211 3.630202 2.411259 14 H 3.614826 3.821926 3.179052 2.089772 1.094587 15 O 4.235939 3.470609 2.419138 2.408699 2.244876 16 H 1.100395 2.169346 3.401165 3.854355 3.826727 17 H 2.327860 3.371077 3.820835 3.466482 4.125881 18 H 3.452701 3.876862 3.391879 2.282744 3.409330 19 H 3.858495 3.430839 2.181935 1.104674 2.426188 20 H 3.417059 2.170676 1.100900 2.198428 3.278569 21 H 2.194711 1.098053 2.186775 3.450474 3.914271 22 H 1.715550 2.041491 2.587418 2.842374 3.920630 23 H 3.093659 2.957868 2.402087 1.969673 3.722207 6 7 8 9 10 6 C 0.000000 7 C 3.030970 0.000000 8 C 3.402341 1.486969 0.000000 9 C 2.238198 3.822666 3.387465 0.000000 10 O 2.126536 4.044406 4.079031 1.395141 0.000000 11 C 1.163446 3.518613 3.988334 2.256465 1.419933 12 O 2.208872 4.209976 4.956557 3.400050 2.252418 13 H 1.093672 3.130987 3.749496 3.281952 3.190508 14 H 2.438695 3.549208 2.859181 2.094488 3.238819 15 O 3.452455 4.665308 3.935929 1.216180 2.225014 16 H 2.670739 2.250078 3.549694 4.137515 3.591127 17 H 3.734600 1.086717 2.195768 4.816136 5.033979 18 H 4.016702 2.171562 1.089772 4.097742 4.953476 19 H 3.758254 3.486564 2.224992 2.378856 3.571450 20 H 3.906779 3.774319 3.272865 2.435261 2.644205 21 H 3.435221 3.281798 3.841492 3.444033 2.670912 22 H 3.648539 1.102600 2.014086 4.149913 4.175916 23 H 4.255369 2.055220 1.097312 3.905910 4.524601 11 12 13 14 15 11 C 0.000000 12 O 1.238359 0.000000 13 H 2.003877 2.649464 0.000000 14 H 3.295530 4.515942 2.933218 0.000000 15 O 3.390508 4.441561 4.482199 2.723432 0.000000 16 H 2.588773 2.593915 2.659996 4.551683 5.196991 17 H 4.330626 4.905716 3.530558 4.237776 5.688612 18 H 4.794484 5.803813 4.175006 3.008117 4.587746 19 H 4.173161 5.332695 4.507268 2.255705 2.253894 20 H 3.592960 4.369512 4.880184 3.905977 2.303302 21 H 2.743960 2.844851 4.145002 4.832156 4.070222 22 H 3.818704 4.339508 3.908769 4.333805 4.869545 23 H 4.633649 5.517874 4.704148 3.748749 4.227196 16 17 18 19 20 16 H 0.000000 17 H 2.652638 0.000000 18 H 4.341269 2.431578 0.000000 19 H 4.958733 4.362736 2.623483 0.000000 20 H 4.323333 4.842462 4.234132 2.512171 0.000000 21 H 2.503103 4.182295 4.918537 4.355515 2.529414 22 H 2.275329 1.760216 2.871803 3.805281 3.456647 23 H 4.016665 2.716437 1.759446 2.440646 3.041910 21 22 23 21 H 0.000000 22 H 2.708861 0.000000 23 H 3.819170 1.997760 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 -0.459684 -1.608573 -0.170271 2 6 0 -0.197885 -0.728700 -1.253075 3 6 0 -0.632397 0.594863 -1.126338 4 6 0 -1.300197 1.003514 0.064867 5 6 0 0.194761 0.857421 1.246154 6 6 0 0.803182 -0.618913 1.219149 7 6 0 -1.939209 -1.412196 0.200926 8 6 0 -2.419076 -0.009246 0.312902 9 6 0 0.667651 1.383568 0.228578 10 8 0 1.560484 0.521240 -0.408334 11 6 0 1.507227 -0.709757 0.297371 12 8 0 2.253803 -1.602989 -0.124878 13 1 0 0.644273 -1.398374 1.969687 14 1 0 -0.494406 1.304805 1.969354 15 8 0 0.561327 2.501928 -0.237319 16 1 0 -0.115753 -2.650751 -0.250559 17 1 0 -2.551678 -2.169563 0.682829 18 1 0 -3.137870 0.150137 1.116353 19 1 0 -1.612367 2.058786 0.161073 20 1 0 -0.445602 1.316703 -1.936300 21 1 0 0.325768 -1.082637 -2.150982 22 1 0 -2.018279 -1.576889 -0.886433 23 1 0 -2.945243 0.174461 -0.632347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3021218 1.1510175 0.7990575 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 493.3727974746 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=895364. SCF Done: E(RAM1) = 0.367918124839 A.U. after 19 cycles Convg = 0.2660D-08 -V/T = 1.0077 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 0.006989650 -0.048918732 0.027200203 2 6 0.044151723 0.039291570 0.029450046 3 6 -0.051610037 0.066550522 0.079686110 4 6 -0.009880212 -0.061842687 0.070652933 5 6 -0.119706842 -0.345870374 0.107865387 6 6 0.192902382 -0.495982740 0.149083261 7 6 -0.021584280 0.027332726 -0.018714462 8 6 0.011336781 0.004075607 -0.027917979 9 6 0.076101753 0.270575526 -0.178312168 10 8 -0.011501565 0.085451281 -0.052740891 11 6 -0.176196433 0.424262592 -0.165783406 12 8 -0.026238990 0.036206627 -0.009951006 13 1 0.009544913 -0.016733253 -0.007994399 14 1 -0.008409233 -0.020702213 -0.026487300 15 8 0.076597996 0.061635117 -0.037503006 16 1 -0.002895397 -0.007150117 -0.010316223 17 1 -0.009732768 -0.020146683 -0.010872488 18 1 0.007433404 -0.016326994 -0.010268043 19 1 0.004805186 -0.002873603 -0.000153849 20 1 0.000376962 0.004397079 0.001961204 21 1 0.000153268 0.001500580 -0.005210882 22 1 -0.006810628 0.009881233 0.063815329 23 1 0.014172366 0.005386937 0.032511630 ------------------------------------------------------------------- Cartesian Forces: Max 0.495982740 RMS 0.111936932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.375811747 RMS 0.033318957 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02872 0.00599 0.01058 0.01893 0.02402 Eigenvalues --- 0.02748 0.02896 0.03028 0.03226 0.03501 Eigenvalues --- 0.03550 0.03711 0.03925 0.03960 0.04290 Eigenvalues --- 0.04441 0.04694 0.04842 0.05063 0.05366 Eigenvalues --- 0.05694 0.05896 0.06064 0.06378 0.06488 Eigenvalues --- 0.06876 0.07128 0.07315 0.07449 0.07873 Eigenvalues --- 0.08250 0.08329 0.09235 0.09672 0.09725 Eigenvalues --- 0.10369 0.10701 0.12254 0.12410 0.14307 Eigenvalues --- 0.16591 0.19417 0.20956 0.21545 0.23120 Eigenvalues --- 0.24273 0.25387 0.26000 0.26618 0.27355 Eigenvalues --- 0.28080 0.30195 0.33703 0.33715 0.34755 Eigenvalues --- 0.35455 0.36024 0.37230 0.37290 0.41838 Eigenvalues --- 0.67405 0.94115 1.163661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D97 D96 D95 D106 R22 1 0.47219 0.45233 0.42986 -0.42882 -0.12960 R30 D91 D88 R19 R5 1 -0.08957 0.08540 0.07750 -0.07726 -0.06978 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07658 0.01474 -0.00676 -0.02872 2 R2 -0.01468 -0.04356 0.04433 0.00599 3 R3 0.08848 -0.02401 -0.04129 0.01058 4 R4 -0.15576 -0.02027 -0.00843 0.01893 5 R5 -0.03414 -0.06978 0.00962 0.02402 6 R6 -0.00194 0.00128 -0.03638 0.02748 7 R7 0.09900 0.00803 0.01181 0.02896 8 R8 -0.12253 0.01820 0.00122 0.03028 9 R9 -0.10830 0.02894 0.02540 0.03226 10 R10 0.00497 0.00256 0.00510 0.03501 11 R11 -0.09216 0.02586 -0.00234 0.03550 12 R12 -0.12302 0.02413 -0.01232 0.03711 13 R13 -0.10738 0.06208 -0.00183 0.03925 14 R14 -0.10547 -0.00630 0.03634 0.03960 15 R15 -0.00391 -0.00193 0.02051 0.04290 16 R16 -0.05285 -0.03193 -0.01211 0.04441 17 R17 0.05158 -0.02157 0.00110 0.04694 18 R18 -0.17358 0.02589 -0.00592 0.04842 19 R19 -0.08814 -0.07726 0.00492 0.05063 20 R20 -0.18237 -0.01320 0.01761 0.05366 21 R21 -0.01564 -0.00364 -0.01443 0.05694 22 R22 0.23505 -0.12960 0.00891 0.05896 23 R23 -0.36573 -0.03112 -0.01588 0.06064 24 R24 -0.01245 0.00226 0.00405 0.06378 25 R25 -0.30100 -0.00480 -0.00586 0.06488 26 R26 -0.01020 -0.00125 0.00549 0.06876 27 R27 -0.02377 0.00263 0.00389 0.07128 28 R28 -0.05102 0.00730 0.00983 0.07315 29 R29 -0.09851 0.01021 0.00037 0.07449 30 R30 0.04112 -0.08957 0.00185 0.07873 31 R31 -0.06034 0.00669 0.00407 0.08250 32 R32 -0.07862 0.00431 0.00956 0.08329 33 R33 0.04404 0.00027 -0.00821 0.09235 34 R34 0.00152 -0.00383 -0.00098 0.09672 35 R35 -0.05841 0.02800 -0.01388 0.09725 36 R36 -0.04302 0.02380 0.00194 0.10369 37 R37 -0.03207 -0.01661 0.00005 0.10701 38 R38 -0.06655 -0.01709 -0.00390 0.12254 39 R39 -0.08966 -0.00594 -0.00324 0.12410 40 R40 -0.03888 0.00042 -0.00785 0.14307 41 R41 -0.16646 0.01824 0.01278 0.16591 42 A1 -0.02950 -0.00136 -0.01228 0.19417 43 A2 -0.02188 -0.01725 -0.00121 0.20956 44 A3 -0.02832 0.00632 -0.02558 0.21545 45 A4 0.00037 -0.01404 0.00343 0.23120 46 A5 0.01300 0.00784 0.02310 0.24273 47 A6 0.00808 0.01695 -0.01115 0.25387 48 A7 -0.04619 0.01789 0.01859 0.26000 49 A8 0.02742 0.01131 0.02201 0.26618 50 A9 0.02257 0.00812 0.01448 0.27355 51 A10 -0.05829 -0.00264 0.00773 0.28080 52 A11 0.02002 -0.01404 -0.00818 0.30195 53 A12 0.00828 0.01453 0.00302 0.33703 54 A13 0.00238 -0.00779 0.00082 0.33715 55 A14 -0.01054 -0.02295 -0.01005 0.34755 56 A15 -0.02095 0.00201 -0.02614 0.35455 57 A16 -0.00484 0.00574 0.06818 0.36024 58 A17 0.01856 0.00578 0.00051 0.37230 59 A18 0.02980 -0.00441 0.01677 0.37290 60 A19 0.01637 -0.00043 0.08147 0.41838 61 A20 0.03630 0.00384 0.00015 0.67405 62 A21 0.00477 -0.01690 -0.18905 0.94115 63 A22 0.01255 -0.01530 0.53151 1.16366 64 A23 -0.02515 0.00101 0.000001000.00000 65 A24 0.01239 -0.00957 0.000001000.00000 66 A25 -0.01082 -0.00509 0.000001000.00000 67 A26 0.03807 -0.00163 0.000001000.00000 68 A27 0.03357 0.00927 0.000001000.00000 69 A28 -0.04154 -0.01705 0.000001000.00000 70 A29 -0.01837 -0.02816 0.000001000.00000 71 A30 -0.03236 -0.00622 0.000001000.00000 72 A31 0.03845 0.00232 0.000001000.00000 73 A32 0.05110 -0.00073 0.000001000.00000 74 A33 -0.06041 -0.00266 0.000001000.00000 75 A34 0.01673 0.01285 0.000001000.00000 76 A35 -0.02811 -0.01838 0.000001000.00000 77 A36 0.04864 0.01285 0.000001000.00000 78 A37 -0.00572 -0.01233 0.000001000.00000 79 A38 -0.03830 0.02581 0.000001000.00000 80 A39 -0.06119 -0.00280 0.000001000.00000 81 A40 -0.06085 0.00043 0.000001000.00000 82 A41 0.00098 0.00604 0.000001000.00000 83 A42 -0.00837 0.02789 0.000001000.00000 84 A43 -0.01042 0.02012 0.000001000.00000 85 A44 0.00039 -0.00706 0.000001000.00000 86 A45 0.00927 -0.01246 0.000001000.00000 87 A46 -0.02017 0.01889 0.000001000.00000 88 A47 0.01164 0.03525 0.000001000.00000 89 A48 0.01344 0.01232 0.000001000.00000 90 A49 -0.02212 -0.04866 0.000001000.00000 91 A50 0.03209 -0.00598 0.000001000.00000 92 A51 0.01082 0.01691 0.000001000.00000 93 A52 -0.10268 0.01745 0.000001000.00000 94 A53 -0.04451 0.02274 0.000001000.00000 95 A54 -0.00922 -0.01180 0.000001000.00000 96 A55 -0.03111 0.00314 0.000001000.00000 97 A56 0.03881 -0.01479 0.000001000.00000 98 A57 0.01962 -0.04357 0.000001000.00000 99 A58 0.00595 -0.01475 0.000001000.00000 100 A59 -0.00407 0.01908 0.000001000.00000 101 A60 0.08834 -0.03412 0.000001000.00000 102 A61 -0.12571 0.05495 0.000001000.00000 103 A62 -0.06125 0.02343 0.000001000.00000 104 A63 0.01780 -0.00426 0.000001000.00000 105 A64 0.07435 -0.02469 0.000001000.00000 106 A65 0.00864 -0.00078 0.000001000.00000 107 A66 -0.00312 0.01730 0.000001000.00000 108 A67 -0.00394 -0.00216 0.000001000.00000 109 A68 -0.00254 -0.01689 0.000001000.00000 110 A69 -0.01154 0.00363 0.000001000.00000 111 A70 0.05677 -0.01145 0.000001000.00000 112 A71 0.07491 -0.02702 0.000001000.00000 113 A72 0.00797 0.01558 0.000001000.00000 114 A73 -0.00444 0.01767 0.000001000.00000 115 A74 -0.00839 0.02157 0.000001000.00000 116 A75 0.00035 -0.00226 0.000001000.00000 117 A76 0.02343 -0.00977 0.000001000.00000 118 A77 0.03244 -0.00083 0.000001000.00000 119 A78 0.02665 -0.00407 0.000001000.00000 120 A79 -0.00942 0.00382 0.000001000.00000 121 A80 -0.03772 0.00511 0.000001000.00000 122 A81 0.06830 -0.02879 0.000001000.00000 123 A82 -0.01707 0.03671 0.000001000.00000 124 A83 -0.02994 -0.03302 0.000001000.00000 125 A84 -0.01288 -0.00768 0.000001000.00000 126 A85 0.03877 0.03992 0.000001000.00000 127 A86 0.01086 0.00736 0.000001000.00000 128 A87 0.00241 0.00566 0.000001000.00000 129 A88 0.00525 0.00589 0.000001000.00000 130 A89 0.00474 0.02941 0.000001000.00000 131 A90 -0.02012 -0.02711 0.000001000.00000 132 A91 -0.01992 0.00903 0.000001000.00000 133 A92 -0.00891 -0.01672 0.000001000.00000 134 A93 0.08087 -0.06529 0.000001000.00000 135 D1 -0.02521 0.01801 0.000001000.00000 136 D2 -0.04653 0.02639 0.000001000.00000 137 D3 -0.02479 0.00643 0.000001000.00000 138 D4 -0.02733 0.02176 0.000001000.00000 139 D5 -0.04865 0.03014 0.000001000.00000 140 D6 -0.02691 0.01018 0.000001000.00000 141 D7 -0.02704 0.01723 0.000001000.00000 142 D8 -0.04836 0.02561 0.000001000.00000 143 D9 -0.02663 0.00565 0.000001000.00000 144 D10 -0.01631 0.00360 0.000001000.00000 145 D11 -0.03762 0.01197 0.000001000.00000 146 D12 -0.01589 -0.00798 0.000001000.00000 147 D13 -0.00207 -0.01236 0.000001000.00000 148 D14 0.03175 0.00525 0.000001000.00000 149 D15 -0.01205 -0.02294 0.000001000.00000 150 D16 0.04648 -0.03839 0.000001000.00000 151 D17 -0.06259 -0.03278 0.000001000.00000 152 D18 -0.04235 -0.02563 0.000001000.00000 153 D19 0.00067 -0.00827 0.000001000.00000 154 D20 0.00796 -0.04476 0.000001000.00000 155 D21 -0.10110 -0.03916 0.000001000.00000 156 D22 -0.08087 -0.03201 0.000001000.00000 157 D23 -0.03785 -0.01465 0.000001000.00000 158 D24 0.03963 -0.02941 0.000001000.00000 159 D25 -0.06943 -0.02380 0.000001000.00000 160 D26 -0.04919 -0.01665 0.000001000.00000 161 D27 -0.00618 0.00071 0.000001000.00000 162 D28 0.01726 -0.03375 0.000001000.00000 163 D29 -0.09181 -0.02814 0.000001000.00000 164 D30 -0.07157 -0.02100 0.000001000.00000 165 D31 -0.02855 -0.00363 0.000001000.00000 166 D32 0.04717 -0.00900 0.000001000.00000 167 D33 -0.06190 -0.00340 0.000001000.00000 168 D34 -0.04166 0.00375 0.000001000.00000 169 D35 0.00136 0.02112 0.000001000.00000 170 D36 0.00927 0.00333 0.000001000.00000 171 D37 -0.01346 -0.04455 0.000001000.00000 172 D38 -0.02067 0.01178 0.000001000.00000 173 D39 -0.04340 -0.03610 0.000001000.00000 174 D40 -0.00330 -0.01815 0.000001000.00000 175 D41 -0.02602 -0.06603 0.000001000.00000 176 D42 -0.01048 0.00444 0.000001000.00000 177 D43 -0.02828 -0.00451 0.000001000.00000 178 D44 -0.01137 -0.00964 0.000001000.00000 179 D45 0.01364 -0.01313 0.000001000.00000 180 D46 0.01333 0.02203 0.000001000.00000 181 D47 -0.00447 0.01308 0.000001000.00000 182 D48 0.01244 0.00795 0.000001000.00000 183 D49 0.03745 0.00446 0.000001000.00000 184 D50 -0.01090 0.01615 0.000001000.00000 185 D51 -0.02871 0.00720 0.000001000.00000 186 D52 -0.01179 0.00206 0.000001000.00000 187 D53 0.01322 -0.00143 0.000001000.00000 188 D54 -0.02084 -0.01024 0.000001000.00000 189 D55 -0.00529 -0.00494 0.000001000.00000 190 D56 -0.04379 -0.04362 0.000001000.00000 191 D57 -0.03606 -0.05060 0.000001000.00000 192 D58 -0.01992 -0.03545 0.000001000.00000 193 D59 -0.01218 -0.04243 0.000001000.00000 194 D60 0.04052 -0.02454 0.000001000.00000 195 D61 0.00781 -0.00783 0.000001000.00000 196 D62 0.03376 -0.02561 0.000001000.00000 197 D63 0.04730 -0.01920 0.000001000.00000 198 D64 0.06135 -0.00366 0.000001000.00000 199 D65 0.02864 0.01304 0.000001000.00000 200 D66 0.05459 -0.00474 0.000001000.00000 201 D67 0.06813 0.00168 0.000001000.00000 202 D68 0.01644 -0.00695 0.000001000.00000 203 D69 -0.01627 0.00975 0.000001000.00000 204 D70 0.00968 -0.00803 0.000001000.00000 205 D71 0.02322 -0.00162 0.000001000.00000 206 D72 -0.00735 -0.00203 0.000001000.00000 207 D73 -0.02819 -0.00499 0.000001000.00000 208 D74 0.03260 -0.00834 0.000001000.00000 209 D75 0.00907 -0.00893 0.000001000.00000 210 D76 0.03392 -0.01317 0.000001000.00000 211 D77 -0.03567 0.00235 0.000001000.00000 212 D78 -0.02364 0.00937 0.000001000.00000 213 D79 -0.00012 -0.01091 0.000001000.00000 214 D80 -0.02744 -0.05305 0.000001000.00000 215 D81 -0.03837 -0.01954 0.000001000.00000 216 D82 -0.03111 -0.01100 0.000001000.00000 217 D83 0.00369 -0.00170 0.000001000.00000 218 D84 0.00499 0.02077 0.000001000.00000 219 D85 -0.02688 0.04063 0.000001000.00000 220 D86 0.04060 0.03517 0.000001000.00000 221 D87 0.04191 0.05764 0.000001000.00000 222 D88 0.01004 0.07750 0.000001000.00000 223 D89 0.00170 0.04307 0.000001000.00000 224 D90 0.00301 0.06554 0.000001000.00000 225 D91 -0.02886 0.08540 0.000001000.00000 226 D92 0.02219 0.01614 0.000001000.00000 227 D93 0.02350 0.03861 0.000001000.00000 228 D94 -0.00837 0.05848 0.000001000.00000 229 D95 -0.14333 0.42986 0.000001000.00000 230 D96 -0.14202 0.45233 0.000001000.00000 231 D97 -0.17390 0.47219 0.000001000.00000 232 D98 0.00808 -0.00230 0.000001000.00000 233 D99 0.00938 0.02017 0.000001000.00000 234 D100 -0.02249 0.04003 0.000001000.00000 235 D101 0.02369 -0.06171 0.000001000.00000 236 D102 0.01019 -0.04859 0.000001000.00000 237 D103 0.04907 -0.01926 0.000001000.00000 238 D104 0.03558 -0.00614 0.000001000.00000 239 D105 -0.02851 -0.01900 0.000001000.00000 240 D106 0.15919 -0.42882 0.000001000.00000 241 D107 -0.00414 -0.00746 0.000001000.00000 242 D108 0.00809 0.02043 0.000001000.00000 243 D109 -0.01731 0.04209 0.000001000.00000 244 D110 0.03062 0.02246 0.000001000.00000 245 D111 0.00803 -0.02338 0.000001000.00000 246 D112 -0.01737 -0.00172 0.000001000.00000 247 D113 0.03056 -0.02134 0.000001000.00000 248 D114 -0.02690 0.00374 0.000001000.00000 249 D115 -0.05230 0.02540 0.000001000.00000 250 D116 -0.00437 0.00578 0.000001000.00000 251 D117 -0.00842 0.01996 0.000001000.00000 252 D118 -0.02158 0.01098 0.000001000.00000 253 D119 0.05861 -0.02034 0.000001000.00000 254 D120 -0.00831 0.02460 0.000001000.00000 255 D121 -0.00131 0.01506 0.000001000.00000 256 D122 0.02599 -0.00672 0.000001000.00000 257 D123 0.01282 -0.01569 0.000001000.00000 258 D124 0.09302 -0.04702 0.000001000.00000 259 D125 0.02609 -0.00207 0.000001000.00000 260 D126 0.03310 -0.01162 0.000001000.00000 261 D127 0.03815 0.00240 0.000001000.00000 262 D128 0.05328 -0.00733 0.000001000.00000 263 D129 -0.00353 -0.01697 0.000001000.00000 264 D130 -0.01073 0.01898 0.000001000.00000 265 D131 0.00440 0.00925 0.000001000.00000 266 D132 -0.05242 -0.00039 0.000001000.00000 267 D133 -0.03963 0.02035 0.000001000.00000 268 D134 -0.10466 0.02456 0.000001000.00000 269 D135 0.06412 0.02108 0.000001000.00000 270 D136 -0.00091 0.02529 0.000001000.00000 271 D137 0.08676 -0.00003 0.000001000.00000 272 D138 0.02173 0.00418 0.000001000.00000 273 D139 -0.02555 0.01513 0.000001000.00000 274 D140 -0.03076 0.00997 0.000001000.00000 275 D141 0.06176 -0.01127 0.000001000.00000 276 D142 0.05654 -0.01643 0.000001000.00000 277 D143 -0.00583 0.01431 0.000001000.00000 278 D144 -0.01105 0.00915 0.000001000.00000 279 D145 -0.02711 0.02042 0.000001000.00000 280 D146 -0.03233 0.01526 0.000001000.00000 281 D147 -0.01538 0.01127 0.000001000.00000 282 D148 -0.02059 0.00611 0.000001000.00000 283 D149 -0.00254 -0.00449 0.000001000.00000 284 D150 0.00122 0.00822 0.000001000.00000 285 D151 0.02330 0.00693 0.000001000.00000 286 D152 -0.05719 0.02508 0.000001000.00000 287 D153 -0.00942 0.03475 0.000001000.00000 288 D154 0.01478 -0.00356 0.000001000.00000 289 D155 -0.06570 0.01459 0.000001000.00000 290 D156 -0.01793 0.02426 0.000001000.00000 291 D157 -0.01356 -0.04767 0.000001000.00000 292 D158 0.00505 -0.00058 0.000001000.00000 293 D159 0.02026 -0.03006 0.000001000.00000 294 D160 0.03887 0.01703 0.000001000.00000 295 D161 -0.02354 -0.05826 0.000001000.00000 296 D162 -0.00493 -0.01116 0.000001000.00000 297 D163 -0.00823 0.01593 0.000001000.00000 298 D164 0.00890 0.00303 0.000001000.00000 299 D165 -0.03555 -0.02621 0.000001000.00000 300 D166 -0.01842 -0.03911 0.000001000.00000 301 D167 -0.03922 0.01584 0.000001000.00000 302 D168 -0.02209 0.00294 0.000001000.00000 303 D169 -0.01554 -0.01946 0.000001000.00000 304 D170 0.06465 -0.05078 0.000001000.00000 305 D171 0.02406 0.01039 0.000001000.00000 306 D172 -0.03276 0.00074 0.000001000.00000 307 D173 -0.14555 0.05858 0.000001000.00000 308 D174 -0.04180 0.05931 0.000001000.00000 309 D175 -0.01916 0.03821 0.000001000.00000 RFO step: Lambda0=1.511890971D-03 Lambda=-2.79901775D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.01615687 RMS(Int)= 0.00044194 Iteration 2 RMS(Cart)= 0.00020724 RMS(Int)= 0.00017837 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68260 0.08775 0.00000 0.04110 0.04102 2.72362 R2 4.01083 0.01653 0.00000 0.00648 0.00558 4.01641 R3 2.90634 -0.01744 0.00000 -0.02556 -0.02559 2.88075 R4 4.18108 0.07133 0.00000 0.05994 0.06086 4.24194 R5 4.56764 0.02457 0.00000 0.00734 0.00695 4.57459 R6 2.07945 0.00220 0.00000 0.00155 0.00155 2.08099 R7 2.64338 -0.00817 0.00000 -0.01451 -0.01440 2.62898 R8 4.37821 0.01727 0.00000 0.04307 0.04311 4.42133 R9 4.35525 0.01378 0.00000 0.03676 0.03703 4.39229 R10 2.07502 0.00118 0.00000 0.00003 0.00003 2.07505 R11 2.69372 0.07089 0.00000 0.04238 0.04227 2.73599 R12 3.84873 0.01990 0.00000 0.04289 0.04298 3.89171 R13 4.36264 0.03119 0.00000 0.04976 0.04985 4.41250 R14 4.57151 0.03575 0.00000 0.03795 0.03784 4.60935 R15 2.08040 0.00387 0.00000 0.00158 0.00159 2.08199 R16 3.61115 0.01864 0.00000 0.01177 0.01098 3.62213 R17 2.89017 -0.00239 0.00000 -0.01102 -0.01113 2.87904 R18 3.80003 0.05156 0.00000 0.05853 0.05900 3.85903 R19 3.94910 0.02818 0.00000 0.01512 0.01493 3.96402 R20 4.55178 0.06717 0.00000 0.06104 0.06118 4.61297 R21 2.08753 0.00254 0.00000 0.00408 0.00412 2.09165 R22 3.01793 -0.06791 0.00000 -0.08458 -0.08478 2.93315 R23 2.34198 0.25918 0.00000 0.12225 0.12258 2.46456 R24 2.06847 -0.03032 0.00000 -0.00477 -0.00473 2.06374 R25 2.19859 0.37581 0.00000 0.15319 0.15342 2.35202 R26 2.06674 -0.02198 0.00000 -0.00343 -0.00326 2.06348 R27 2.80996 0.01524 0.00000 0.01096 0.01098 2.82095 R28 2.05360 0.01309 0.00000 0.01159 0.01159 2.06519 R29 2.08361 0.02781 0.00000 0.02680 0.02674 2.11035 R30 3.88380 0.01233 0.00000 0.00199 0.00177 3.88557 R31 2.05937 0.01501 0.00000 0.01327 0.01327 2.07264 R32 2.07362 0.01547 0.00000 0.02105 0.02136 2.09498 R33 2.63643 0.07155 0.00000 0.01497 0.01507 2.65151 R34 2.29825 0.02553 0.00000 0.01270 0.01265 2.31090 R35 4.49539 0.01138 0.00000 0.02040 0.02042 4.51581 R36 4.60198 -0.00523 0.00000 0.01603 0.01604 4.61802 R37 2.68329 0.04107 0.00000 0.00882 0.00893 2.69221 R38 2.34016 0.03994 0.00000 0.00106 0.00106 2.34122 R39 4.25924 0.01474 0.00000 0.02360 0.02356 4.28281 R40 4.35261 0.00179 0.00000 0.00958 0.00951 4.36212 R41 3.24192 0.02798 0.00000 0.05161 0.05174 3.29366 A1 1.67156 0.03577 0.00000 0.01205 0.01194 1.68350 A2 1.85706 0.02399 0.00000 0.01441 0.01439 1.87145 A3 2.13789 0.02615 0.00000 0.01006 0.01003 2.14792 A4 2.06432 -0.01756 0.00000 -0.00649 -0.00646 2.05786 A5 1.93356 -0.04462 0.00000 -0.01477 -0.01472 1.91884 A6 1.87906 0.00745 0.00000 0.00031 0.00032 1.87938 A7 2.42237 0.03657 0.00000 0.01883 0.01880 2.44118 A8 1.78706 -0.03992 0.00000 -0.01762 -0.01760 1.76947 A9 2.02552 -0.00331 0.00000 -0.00444 -0.00450 2.02103 A10 0.89120 0.06944 0.00000 0.02696 0.02694 0.91814 A11 1.69342 -0.02034 0.00000 -0.01307 -0.01305 1.68037 A12 1.57500 0.00483 0.00000 0.00014 0.00015 1.57516 A13 2.04888 -0.02070 0.00000 -0.00995 -0.00985 2.03903 A14 1.76832 0.01453 0.00000 0.00208 0.00227 1.77060 A15 2.10819 0.02031 0.00000 0.00926 0.00918 2.11737 A16 1.73259 0.01544 0.00000 0.00354 0.00360 1.73618 A17 2.12612 0.00039 0.00000 0.00068 0.00067 2.12678 A18 1.68113 -0.02245 0.00000 -0.01222 -0.01223 1.66890 A19 1.77209 -0.02549 0.00000 -0.01193 -0.01199 1.76010 A20 2.08575 -0.01034 0.00000 -0.00993 -0.00985 2.07590 A21 1.80125 0.00661 0.00000 -0.00189 -0.00193 1.79932 A22 2.24712 0.01045 0.00000 -0.00196 -0.00198 2.24514 A23 2.09560 0.00806 0.00000 0.00910 0.00906 2.10466 A24 1.76628 0.01623 0.00000 -0.00060 -0.00044 1.76584 A25 2.10173 0.00226 0.00000 0.00069 0.00061 2.10234 A26 0.97898 0.01330 0.00000 -0.00456 -0.00446 0.97452 A27 1.65947 -0.01505 0.00000 -0.01006 -0.01004 1.64943 A28 1.69932 0.03736 0.00000 0.01376 0.01368 1.71299 A29 1.86337 0.01642 0.00000 0.00623 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-0.00038 0.30601 Item Value Threshold Converged? Maximum Force 0.375812 0.000450 NO RMS Force 0.033319 0.000300 NO Maximum Displacement 0.079474 0.001800 NO RMS Displacement 0.016190 0.001200 NO Predicted change in Energy=-1.311463D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664640 0.722864 2.544989 2 6 0 -0.974310 1.985372 2.462530 3 6 0 0.413431 1.937741 2.376895 4 6 0 1.070444 0.647690 2.359778 5 6 0 0.431179 0.039835 0.658081 6 6 0 -1.120240 0.026071 0.612273 7 6 0 -0.962223 -0.106787 3.613708 8 6 0 0.528217 -0.147564 3.540741 9 6 0 0.739954 1.289672 0.449582 10 8 0 -0.406647 2.056923 0.193903 11 6 0 -1.515922 1.177008 0.351710 12 8 0 -2.628726 1.679219 0.141040 13 1 0 -1.764523 -0.850353 0.707837 14 1 0 1.119103 -0.790085 0.833129 15 8 0 1.814717 1.869058 0.381603 16 1 0 -2.764500 0.739279 2.597060 17 1 0 -1.451243 -0.904849 4.177870 18 1 0 0.973677 -1.122380 3.773671 19 1 0 2.171338 0.631205 2.246260 20 1 0 1.002487 2.865510 2.298834 21 1 0 -1.522404 2.936865 2.466309 22 1 0 -1.124902 0.830441 4.198745 23 1 0 0.844988 0.548527 4.343322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441279 0.000000 3 C 2.412999 1.391197 0.000000 4 C 2.742379 2.445602 1.447823 0.000000 5 C 2.901622 3.002757 2.560602 1.916747 0.000000 6 C 2.125390 2.698816 3.020020 2.870415 1.552156 7 C 1.524425 2.387988 2.757213 2.504658 3.270901 8 C 2.560818 2.823038 2.390860 1.523520 2.890374 9 C 3.239456 2.733982 2.059405 2.042111 1.304188 10 O 2.981588 2.339665 2.334992 2.976366 2.232948 11 C 2.244736 2.324298 2.898706 3.316897 2.275572 12 O 2.760987 2.867079 3.784257 4.435168 3.509690 13 H 2.420767 3.427057 3.911868 3.606949 2.369814 14 H 3.601209 3.839334 3.212821 2.097670 1.092084 15 O 4.254401 3.481731 2.439161 2.441077 2.310124 16 H 1.101214 2.185321 3.403532 3.843370 3.802792 17 H 2.315445 3.394589 3.847186 3.474873 4.101811 18 H 3.446056 3.895108 3.410161 2.267510 3.369265 19 H 3.848684 3.431566 2.194160 1.106854 2.429030 20 H 3.430028 2.170061 1.101742 2.219698 3.317062 21 H 2.219960 1.098071 2.180299 3.460424 3.934330 22 H 1.742928 2.090690 2.629014 2.869624 3.947498 23 H 3.092350 2.985255 2.446015 1.998777 3.743127 6 7 8 9 10 6 C 0.000000 7 C 3.008527 0.000000 8 C 3.365038 1.492782 0.000000 9 C 2.254657 3.854763 3.415515 0.000000 10 O 2.192854 4.084773 4.115223 1.403117 0.000000 11 C 1.244634 3.548992 4.012844 2.260807 1.424657 12 O 2.287026 4.245760 4.986120 3.405135 2.254571 13 H 1.091949 3.104942 3.711592 3.304362 3.249648 14 H 2.393646 3.539835 2.844845 2.148547 3.292716 15 O 3.473295 4.697005 3.962574 1.222875 2.237181 16 H 2.674254 2.235533 3.538222 4.146781 3.615359 17 H 3.699954 1.092851 2.213070 4.849474 5.072994 18 H 3.962053 2.191968 1.096794 4.113659 4.982770 19 H 3.724324 3.497677 2.232041 2.389664 3.590383 20 H 3.925923 3.797832 3.293309 2.443751 2.658986 21 H 3.474465 3.300628 3.856573 3.449448 2.680119 22 H 3.675569 1.116749 2.030336 4.212458 4.249577 23 H 4.249212 2.056157 1.108613 3.965040 4.589066 11 12 13 14 15 11 C 0.000000 12 O 1.238923 0.000000 13 H 2.073359 2.732551 0.000000 14 H 3.323338 4.541219 2.886976 0.000000 15 O 3.401909 4.453997 4.506948 2.785461 0.000000 16 H 2.606175 2.633240 2.663841 4.531311 5.210938 17 H 4.356353 4.935572 3.484572 4.219851 5.724744 18 H 4.816130 5.832861 4.119597 2.962829 4.600236 19 H 4.181281 5.345175 4.478031 2.263671 2.266363 20 H 3.603431 4.387376 4.898495 3.940211 2.308334 21 H 2.751121 2.865746 4.182566 4.851287 4.077080 22 H 3.882355 4.409862 3.926910 4.357640 4.928554 23 H 4.679941 5.568153 4.688620 3.766759 4.287119 16 17 18 19 20 16 H 0.000000 17 H 2.631875 0.000000 18 H 4.338682 2.467982 0.000000 19 H 4.949469 4.383341 2.615805 0.000000 20 H 4.335895 4.875159 4.251969 2.522121 0.000000 21 H 2.527703 4.206337 4.941365 4.359842 2.531445 22 H 2.293903 1.765833 2.897970 3.836285 3.503848 23 H 4.014252 2.722564 1.770026 2.482681 3.094050 21 22 23 21 H 0.000000 22 H 2.756150 0.000000 23 H 3.851218 1.995205 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 -0.534899 -1.586673 -0.178155 2 6 0 -0.213715 -0.708055 -1.274583 3 6 0 -0.598703 0.622647 -1.146349 4 6 0 -1.272387 1.043550 0.064098 5 6 0 0.189323 0.813629 1.282483 6 6 0 0.718252 -0.645410 1.257436 7 6 0 -1.998883 -1.350844 0.175412 8 6 0 -2.425078 0.074714 0.295987 9 6 0 0.737232 1.363814 0.234628 10 8 0 1.610469 0.471380 -0.405494 11 6 0 1.499169 -0.763859 0.295536 12 8 0 2.223907 -1.679147 -0.119110 13 1 0 0.514438 -1.422339 1.997161 14 1 0 -0.490807 1.283970 1.995821 15 8 0 0.669514 2.493368 -0.228996 16 1 0 -0.223925 -2.640346 -0.253911 17 1 0 -2.631673 -2.098366 0.660294 18 1 0 -3.132306 0.276142 1.109751 19 1 0 -1.530130 2.115263 0.164711 20 1 0 -0.373484 1.350607 -1.942079 21 1 0 0.311108 -1.076195 -2.166095 22 1 0 -2.109000 -1.517673 -0.923301 23 1 0 -2.967206 0.263057 -0.652510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2889511 1.1291671 0.7921768 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 490.8062813884 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=895364. SCF Done: E(RAM1) = 0.231089075960 A.U. after 15 cycles Convg = 0.3834D-08 -V/T = 1.0048 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 0.012527992 -0.030206881 0.014435032 2 6 0.032016307 0.018419204 0.028106238 3 6 -0.037325019 0.042724177 0.072948036 4 6 -0.017591889 -0.039516056 0.062788292 5 6 -0.085594107 -0.209579401 0.092752228 6 6 0.125888048 -0.298965911 0.118783022 7 6 -0.017325864 0.030982946 -0.010353662 8 6 0.011392774 0.005165172 -0.019643690 9 6 0.056912331 0.173512514 -0.156973280 10 8 -0.009283911 0.048067333 -0.043481584 11 6 -0.119328256 0.262774521 -0.130026002 12 8 -0.007223198 0.019404287 -0.005099438 13 1 0.007474988 -0.012254624 -0.008804782 14 1 -0.006321228 -0.018241032 -0.026167815 15 8 0.048771972 0.040444376 -0.032557024 16 1 -0.001660264 -0.005981127 -0.010307111 17 1 -0.006394002 -0.017034225 -0.012940511 18 1 0.003720754 -0.011927752 -0.010272108 19 1 0.002227682 -0.003023784 0.000725039 20 1 0.000193421 0.002278011 0.002200274 21 1 -0.000769839 -0.000358585 -0.004638821 22 1 -0.005113264 0.002360685 0.054335420 23 1 0.012804571 0.000956155 0.024192245 ------------------------------------------------------------------- Cartesian Forces: Max 0.298965911 RMS 0.073515436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.234170397 RMS 0.021148598 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 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00891 0.00816 0.01544 0.01933 0.02330 Eigenvalues --- 0.02888 0.03012 0.03144 0.03410 0.03424 Eigenvalues --- 0.03498 0.03748 0.03889 0.04140 0.04386 Eigenvalues --- 0.04590 0.04719 0.04898 0.05176 0.05396 Eigenvalues --- 0.05613 0.05870 0.05976 0.06354 0.06826 Eigenvalues --- 0.07061 0.07332 0.07410 0.07685 0.07880 Eigenvalues --- 0.08144 0.08669 0.09346 0.09634 0.09894 Eigenvalues --- 0.10367 0.10741 0.12139 0.12387 0.14126 Eigenvalues --- 0.16784 0.19413 0.21030 0.21719 0.23080 Eigenvalues --- 0.24540 0.25388 0.26256 0.26829 0.27441 Eigenvalues --- 0.28122 0.30174 0.33705 0.33716 0.34366 Eigenvalues --- 0.35340 0.35659 0.37230 0.37299 0.42617 Eigenvalues --- 0.68085 0.90577 1.064131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D97 D96 D106 D95 D21 1 0.46893 0.46700 -0.43765 0.43105 -0.09224 D17 D25 D29 D174 R22 1 -0.08959 -0.08959 -0.08440 0.08145 -0.08019 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08423 0.01120 -0.00758 -0.00891 2 R2 -0.00949 -0.02746 0.00424 0.00816 3 R3 0.07649 -0.01041 0.01548 0.01544 4 R4 -0.15140 -0.03030 -0.00609 0.01933 5 R5 -0.02454 -0.04755 0.00161 0.02330 6 R6 -0.00258 -0.00008 0.00357 0.02888 7 R7 0.07237 0.00468 -0.00522 0.03012 8 R8 -0.11133 -0.00991 0.00096 0.03144 9 R9 -0.09845 0.01207 -0.01522 0.03410 10 R10 0.00285 0.00110 0.00887 0.03424 11 R11 -0.09158 0.01987 0.00569 0.03498 12 R12 -0.11214 -0.00138 -0.00082 0.03748 13 R13 -0.10966 0.02922 0.00852 0.03889 14 R14 -0.09758 -0.02397 0.01788 0.04140 15 R15 -0.00392 -0.00181 -0.00867 0.04386 16 R16 -0.03748 -0.02331 -0.02693 0.04590 17 R17 0.03931 -0.01535 0.01732 0.04719 18 R18 -0.15842 0.00454 -0.00879 0.04898 19 R19 -0.06458 -0.05820 0.00260 0.05176 20 R20 -0.16327 -0.01863 0.01127 0.05396 21 R21 -0.01308 -0.00435 -0.01745 0.05613 22 R22 0.23912 -0.08019 0.02346 0.05870 23 R23 -0.35436 -0.00963 -0.01356 0.05976 24 R24 -0.00261 -0.00206 0.01604 0.06354 25 R25 -0.34868 0.00672 0.00990 0.06826 26 R26 -0.00352 -0.00641 0.00868 0.07061 27 R27 -0.02712 -0.00087 0.01339 0.07332 28 R28 -0.04053 0.00476 0.01556 0.07410 29 R29 -0.08165 0.00200 0.04204 0.07685 30 R30 0.06817 -0.07227 -0.00320 0.07880 31 R31 -0.04753 0.00452 0.00767 0.08144 32 R32 -0.06096 -0.00906 0.03532 0.08669 33 R33 0.01199 0.00692 0.02490 0.09346 34 R34 -0.01063 -0.00096 -0.00226 0.09634 35 R35 -0.05365 0.01717 -0.03720 0.09894 36 R36 -0.03964 0.00848 0.01683 0.10367 37 R37 -0.02691 -0.01111 -0.00750 0.10741 38 R38 -0.03968 -0.01090 0.00354 0.12139 39 R39 -0.07305 -0.00271 -0.00836 0.12387 40 R40 -0.03264 -0.01375 -0.01519 0.14126 41 R41 -0.15839 -0.02818 0.01329 0.16784 42 A1 -0.03132 0.00326 -0.01284 0.19413 43 A2 -0.02223 -0.02013 0.00223 0.21030 44 A3 -0.02934 0.00697 -0.02761 0.21719 45 A4 0.00437 -0.01211 -0.00082 0.23080 46 A5 0.02075 0.00656 -0.01757 0.24540 47 A6 0.00188 0.01646 -0.01782 0.25388 48 A7 -0.05091 0.01508 0.01441 0.26256 49 A8 0.03170 0.01320 0.02788 0.26829 50 A9 0.02048 0.00753 0.02018 0.27441 51 A10 -0.06539 -0.00022 0.00924 0.28122 52 A11 0.02334 -0.00768 -0.00713 0.30174 53 A12 0.00311 0.01430 0.00313 0.33705 54 A13 0.00864 -0.00723 0.00097 0.33716 55 A14 -0.00935 -0.01645 -0.05634 0.34366 56 A15 -0.02027 0.00661 -0.01341 0.35340 57 A16 -0.00682 0.00552 0.05470 0.35659 58 A17 0.01163 0.00061 -0.00013 0.37230 59 A18 0.02968 -0.00572 0.01262 0.37299 60 A19 0.02127 0.00277 0.08314 0.42617 61 A20 0.03054 0.00709 -0.01090 0.68085 62 A21 0.00504 -0.01039 -0.20998 0.90577 63 A22 0.00909 -0.00941 0.25927 1.06413 64 A23 -0.02394 -0.00731 0.000001000.00000 65 A24 0.00679 -0.00375 0.000001000.00000 66 A25 -0.00608 0.00006 0.000001000.00000 67 A26 0.02570 0.00414 0.000001000.00000 68 A27 0.02889 0.01002 0.000001000.00000 69 A28 -0.04042 -0.00972 0.000001000.00000 70 A29 -0.01305 -0.02344 0.000001000.00000 71 A30 -0.03163 -0.00287 0.000001000.00000 72 A31 0.03558 0.00102 0.000001000.00000 73 A32 0.05355 0.00131 0.000001000.00000 74 A33 -0.06384 0.00410 0.000001000.00000 75 A34 0.00994 0.01372 0.000001000.00000 76 A35 -0.02223 -0.01088 0.000001000.00000 77 A36 0.04635 0.01300 0.000001000.00000 78 A37 -0.00562 -0.00500 0.000001000.00000 79 A38 -0.03842 0.01523 0.000001000.00000 80 A39 -0.05927 0.00253 0.000001000.00000 81 A40 -0.05981 0.00620 0.000001000.00000 82 A41 -0.00236 0.00724 0.000001000.00000 83 A42 -0.01314 0.01830 0.000001000.00000 84 A43 -0.01630 0.01185 0.000001000.00000 85 A44 0.00163 -0.00180 0.000001000.00000 86 A45 0.01434 -0.00997 0.000001000.00000 87 A46 -0.02494 0.01309 0.000001000.00000 88 A47 0.00829 0.02052 0.000001000.00000 89 A48 0.00358 0.01555 0.000001000.00000 90 A49 -0.00865 -0.03635 0.000001000.00000 91 A50 0.03237 -0.00105 0.000001000.00000 92 A51 0.00182 0.02522 0.000001000.00000 93 A52 -0.09681 -0.01159 0.000001000.00000 94 A53 -0.04810 0.01169 0.000001000.00000 95 A54 -0.00090 -0.00645 0.000001000.00000 96 A55 -0.03112 -0.01332 0.000001000.00000 97 A56 0.03697 -0.02018 0.000001000.00000 98 A57 0.03354 -0.04985 0.000001000.00000 99 A58 0.00455 -0.02018 0.000001000.00000 100 A59 -0.00835 0.01271 0.000001000.00000 101 A60 0.09030 -0.01454 0.000001000.00000 102 A61 -0.13498 0.01629 0.000001000.00000 103 A62 -0.06134 0.02234 0.000001000.00000 104 A63 0.01815 -0.00265 0.000001000.00000 105 A64 0.06872 -0.00949 0.000001000.00000 106 A65 0.00679 0.00158 0.000001000.00000 107 A66 -0.00373 0.01301 0.000001000.00000 108 A67 -0.00385 0.00268 0.000001000.00000 109 A68 -0.00238 -0.01149 0.000001000.00000 110 A69 -0.00489 0.00317 0.000001000.00000 111 A70 0.05335 -0.00573 0.000001000.00000 112 A71 0.07006 -0.01067 0.000001000.00000 113 A72 0.00319 0.00910 0.000001000.00000 114 A73 -0.00408 0.01312 0.000001000.00000 115 A74 -0.00838 0.01404 0.000001000.00000 116 A75 0.00074 0.00144 0.000001000.00000 117 A76 0.02241 -0.00579 0.000001000.00000 118 A77 0.02580 0.00287 0.000001000.00000 119 A78 0.02154 -0.00191 0.000001000.00000 120 A79 -0.00940 -0.00073 0.000001000.00000 121 A80 -0.03809 -0.00126 0.000001000.00000 122 A81 0.06834 -0.01162 0.000001000.00000 123 A82 -0.02152 0.02691 0.000001000.00000 124 A83 -0.01421 -0.01862 0.000001000.00000 125 A84 -0.01472 -0.01607 0.000001000.00000 126 A85 0.02594 0.03405 0.000001000.00000 127 A86 0.00805 0.00744 0.000001000.00000 128 A87 0.00108 0.00804 0.000001000.00000 129 A88 0.00339 0.00779 0.000001000.00000 130 A89 0.00765 0.01194 0.000001000.00000 131 A90 -0.01676 -0.01995 0.000001000.00000 132 A91 -0.00651 -0.00446 0.000001000.00000 133 A92 -0.00794 -0.01103 0.000001000.00000 134 A93 0.09088 -0.04402 0.000001000.00000 135 D1 -0.03206 0.01486 0.000001000.00000 136 D2 -0.05336 0.02261 0.000001000.00000 137 D3 -0.03062 0.00685 0.000001000.00000 138 D4 -0.02748 0.01803 0.000001000.00000 139 D5 -0.04878 0.02578 0.000001000.00000 140 D6 -0.02604 0.01002 0.000001000.00000 141 D7 -0.03150 0.01304 0.000001000.00000 142 D8 -0.05279 0.02079 0.000001000.00000 143 D9 -0.03006 0.00503 0.000001000.00000 144 D10 -0.01614 -0.00240 0.000001000.00000 145 D11 -0.03744 0.00536 0.000001000.00000 146 D12 -0.01470 -0.01040 0.000001000.00000 147 D13 0.00501 -0.01369 0.000001000.00000 148 D14 0.03748 0.00523 0.000001000.00000 149 D15 -0.00355 -0.02009 0.000001000.00000 150 D16 0.04612 -0.03750 0.000001000.00000 151 D17 -0.05544 -0.08959 0.000001000.00000 152 D18 -0.03739 -0.05777 0.000001000.00000 153 D19 0.00247 -0.01938 0.000001000.00000 154 D20 0.00892 -0.04014 0.000001000.00000 155 D21 -0.09265 -0.09224 0.000001000.00000 156 D22 -0.07460 -0.06042 0.000001000.00000 157 D23 -0.03474 -0.02203 0.000001000.00000 158 D24 0.04125 -0.03749 0.000001000.00000 159 D25 -0.06031 -0.08959 0.000001000.00000 160 D26 -0.04226 -0.05776 0.000001000.00000 161 D27 -0.00240 -0.01938 0.000001000.00000 162 D28 0.01833 -0.03231 0.000001000.00000 163 D29 -0.08324 -0.08440 0.000001000.00000 164 D30 -0.06519 -0.05258 0.000001000.00000 165 D31 -0.02533 -0.01419 0.000001000.00000 166 D32 0.04309 -0.00743 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0.000001000.00000 236 D102 0.01513 -0.04819 0.000001000.00000 237 D103 0.04441 -0.01505 0.000001000.00000 238 D104 0.03167 -0.00426 0.000001000.00000 239 D105 -0.02252 -0.01072 0.000001000.00000 240 D106 0.19040 -0.43765 0.000001000.00000 241 D107 -0.00180 -0.00462 0.000001000.00000 242 D108 0.00021 0.01886 0.000001000.00000 243 D109 -0.01279 0.02196 0.000001000.00000 244 D110 0.02928 0.01649 0.000001000.00000 245 D111 0.00004 -0.00168 0.000001000.00000 246 D112 -0.01296 0.00142 0.000001000.00000 247 D113 0.02911 -0.00405 0.000001000.00000 248 D114 -0.03375 0.00633 0.000001000.00000 249 D115 -0.04675 0.00943 0.000001000.00000 250 D116 -0.00468 0.00396 0.000001000.00000 251 D117 -0.00872 0.01115 0.000001000.00000 252 D118 -0.02260 0.00312 0.000001000.00000 253 D119 0.05796 -0.01259 0.000001000.00000 254 D120 -0.01107 0.01470 0.000001000.00000 255 D121 -0.00422 0.00864 0.000001000.00000 256 D122 0.02441 0.00326 0.000001000.00000 257 D123 0.01053 -0.00478 0.000001000.00000 258 D124 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281 D147 -0.01275 0.00886 0.000001000.00000 282 D148 -0.01757 0.00092 0.000001000.00000 283 D149 -0.00335 -0.00469 0.000001000.00000 284 D150 -0.00031 0.00458 0.000001000.00000 285 D151 0.02449 0.01061 0.000001000.00000 286 D152 -0.05701 0.01601 0.000001000.00000 287 D153 -0.01469 0.02571 0.000001000.00000 288 D154 0.02098 0.00113 0.000001000.00000 289 D155 -0.06053 0.00653 0.000001000.00000 290 D156 -0.01820 0.01623 0.000001000.00000 291 D157 -0.00582 -0.03232 0.000001000.00000 292 D158 0.00064 0.00204 0.000001000.00000 293 D159 0.02665 -0.01340 0.000001000.00000 294 D160 0.03311 0.02096 0.000001000.00000 295 D161 -0.01438 -0.03872 0.000001000.00000 296 D162 -0.00792 -0.00436 0.000001000.00000 297 D163 -0.00954 0.00640 0.000001000.00000 298 D164 0.01048 -0.00034 0.000001000.00000 299 D165 -0.02801 -0.02524 0.000001000.00000 300 D166 -0.00799 -0.03198 0.000001000.00000 301 D167 -0.03597 0.00459 0.000001000.00000 302 D168 -0.01595 -0.00215 0.000001000.00000 303 D169 -0.01311 -0.01602 0.000001000.00000 304 D170 0.06745 -0.03173 0.000001000.00000 305 D171 0.01863 0.00504 0.000001000.00000 306 D172 -0.03260 -0.00473 0.000001000.00000 307 D173 -0.14778 0.02598 0.000001000.00000 308 D174 -0.05324 0.08145 0.000001000.00000 309 D175 -0.02916 0.04553 0.000001000.00000 RFO step: Lambda0=4.336966123D-03 Lambda=-1.69393606D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.01472676 RMS(Int)= 0.00070634 Iteration 2 RMS(Cart)= 0.00019521 RMS(Int)= 0.00021641 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00021641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72362 0.05117 0.00000 0.02616 0.02575 2.74937 R2 4.01641 0.00733 0.00000 -0.01525 -0.01616 4.00025 R3 2.88075 -0.01427 0.00000 -0.02925 -0.02926 2.85149 R4 4.24194 0.05184 0.00000 0.05296 0.05378 4.29571 R5 4.57459 0.01360 0.00000 -0.01579 -0.01612 4.55847 R6 2.08099 0.00108 0.00000 0.00040 0.00040 2.08139 R7 2.62898 -0.00764 0.00000 -0.01344 -0.01342 2.61557 R8 4.42133 0.01721 0.00000 0.04867 0.04866 4.46998 R9 4.39229 0.01312 0.00000 0.04118 0.04175 4.43404 R10 2.07505 0.00006 0.00000 -0.00120 -0.00120 2.07385 R11 2.73599 0.04326 0.00000 0.03470 0.03461 2.77060 R12 3.89171 0.01853 0.00000 0.05022 0.05047 3.94218 R13 4.41250 0.02553 0.00000 0.06557 0.06564 4.47814 R14 4.60935 0.02590 0.00000 0.03681 0.03654 4.64589 R15 2.08199 0.00224 0.00000 -0.00003 -0.00009 2.08190 R16 3.62213 0.01062 0.00000 -0.00340 -0.00451 3.61762 R17 2.87904 -0.00499 0.00000 -0.02129 -0.02134 2.85769 R18 3.85903 0.04012 0.00000 0.06739 0.06785 3.92688 R19 3.96402 0.01854 0.00000 -0.00422 -0.00456 3.95946 R20 4.61297 0.04777 0.00000 0.06096 0.06125 4.67421 R21 2.09165 0.00194 0.00000 0.00205 0.00205 2.09370 R22 2.93315 -0.05108 0.00000 -0.10239 -0.10251 2.83064 R23 2.46456 0.16508 0.00000 0.10256 0.10292 2.56748 R24 2.06374 -0.01780 0.00000 -0.00303 -0.00287 2.06087 R25 2.35202 0.23417 0.00000 0.13311 0.13328 2.48529 R26 2.06348 -0.01331 0.00000 -0.00526 -0.00501 2.05847 R27 2.82095 0.00916 0.00000 0.00707 0.00701 2.82796 R28 2.06519 0.00862 0.00000 0.01033 0.01033 2.07552 R29 2.11035 0.01885 0.00000 0.02263 0.02266 2.13300 R30 3.88557 0.00868 0.00000 -0.01135 -0.01161 3.87396 R31 2.07264 0.00993 0.00000 0.01158 0.01158 2.08422 R32 2.09498 0.01205 0.00000 0.01713 0.01755 2.11253 R33 2.65151 0.04029 0.00000 0.00739 0.00759 2.65910 R34 2.31090 0.01280 0.00000 0.00424 0.00422 2.31512 R35 4.51581 0.00956 0.00000 0.02651 0.02649 4.54230 R36 4.61802 -0.00114 0.00000 0.01941 0.01962 4.63764 R37 2.69221 0.02219 0.00000 -0.00323 -0.00298 2.68923 R38 2.34122 0.01522 0.00000 -0.01283 -0.01283 2.32839 R39 4.28281 0.01258 0.00000 0.02810 0.02828 4.31108 R40 4.36212 0.00293 0.00000 0.00935 0.00903 4.37115 R41 3.29366 0.02450 0.00000 0.05177 0.05172 3.34538 A1 1.68350 0.02220 0.00000 0.01121 0.01097 1.69447 A2 1.87145 0.01553 0.00000 0.00589 0.00581 1.87726 A3 2.14792 0.01653 0.00000 0.01144 0.01130 2.15923 A4 2.05786 -0.01044 0.00000 -0.00707 -0.00703 2.05082 A5 1.91884 -0.02733 0.00000 -0.00996 -0.00976 1.90908 A6 1.87938 0.00346 0.00000 0.00125 0.00137 1.88075 A7 2.44118 0.02308 0.00000 0.02123 0.02134 2.46251 A8 1.76947 -0.02521 0.00000 -0.01135 -0.01117 1.75830 A9 2.02103 -0.00246 0.00000 -0.00041 -0.00044 2.02058 A10 0.91814 0.04309 0.00000 0.02307 0.02298 0.94111 A11 1.68037 -0.01360 0.00000 -0.01701 -0.01712 1.66326 A12 1.57516 0.00212 0.00000 0.00055 0.00064 1.57580 A13 2.03903 -0.01242 0.00000 -0.00874 -0.00868 2.03035 A14 1.77060 0.00897 0.00000 -0.00323 -0.00301 1.76759 A15 2.11737 0.01202 0.00000 0.00649 0.00639 2.12376 A16 1.73618 0.00913 0.00000 0.00462 0.00475 1.74094 A17 2.12678 0.00041 0.00000 0.00225 0.00227 2.12906 A18 1.66890 -0.01448 0.00000 -0.01321 -0.01327 1.65563 A19 1.76010 -0.01688 0.00000 -0.01375 -0.01385 1.74625 A20 2.07590 -0.00730 0.00000 -0.00778 -0.00773 2.06818 A21 1.79932 0.00322 0.00000 -0.00619 -0.00622 1.79310 A22 2.24514 0.00468 0.00000 -0.00851 -0.00856 2.23658 A23 2.10466 0.00597 0.00000 0.00790 0.00776 2.11242 A24 1.76584 0.00915 0.00000 -0.00312 -0.00296 1.76288 A25 2.10234 0.00128 0.00000 -0.00045 -0.00046 2.10189 A26 0.97452 0.00567 0.00000 -0.00808 -0.00798 0.96654 A27 1.64943 -0.01026 0.00000 -0.00805 -0.00805 1.64138 A28 1.71299 0.02328 0.00000 0.00846 0.00829 1.72128 A29 1.86966 0.01063 0.00000 -0.00116 -0.00127 1.86838 A30 2.25216 0.01483 0.00000 0.00785 0.00780 2.25997 A31 2.05537 -0.01567 0.00000 -0.01306 -0.01307 2.04231 A32 1.98663 -0.02770 0.00000 -0.01426 -0.01405 1.97257 A33 1.09383 0.03454 0.00000 0.01747 0.01746 1.11128 A34 1.80899 -0.00124 0.00000 -0.00321 -0.00309 1.80590 A35 2.55274 0.00983 0.00000 0.00465 0.00463 2.55737 A36 1.78710 -0.02154 0.00000 -0.00940 -0.00922 1.77788 A37 3.07593 0.00694 0.00000 -0.00067 -0.00139 3.07454 A38 2.01055 0.00906 0.00000 0.01966 0.01973 2.03028 A39 1.09106 0.02877 0.00000 0.01637 0.01630 1.10736 A40 1.31408 0.02608 0.00000 0.01717 0.01721 1.33129 A41 1.46267 0.00176 0.00000 0.00027 0.00037 1.46304 A42 1.94161 0.00063 0.00000 0.00756 0.00749 1.94909 A43 1.81360 0.00515 0.00000 0.01015 0.00999 1.82358 A44 2.24928 0.00405 0.00000 -0.00493 -0.00500 2.24427 A45 2.22026 -0.00921 0.00000 -0.00500 -0.00500 2.21526 A46 1.79905 0.00849 0.00000 0.01490 0.01511 1.81416 A47 1.89203 -0.01098 0.00000 0.00527 0.00493 1.89696 A48 2.20717 0.01453 0.00000 0.00545 0.00530 2.21247 A49 2.18089 -0.00373 0.00000 -0.01281 -0.01266 2.16824 A50 2.02712 -0.00529 0.00000 -0.00888 -0.00894 2.01818 A51 2.15695 -0.00558 0.00000 -0.00564 -0.00563 2.15131 A52 1.41355 0.01430 0.00000 0.03457 0.03453 1.44807 A53 2.07180 0.00191 0.00000 0.01388 0.01413 2.08593 A54 2.03986 0.00812 0.00000 0.01145 0.01150 2.05136 A55 1.76601 -0.00119 0.00000 -0.00392 -0.00377 1.76224 A56 1.85172 -0.00708 0.00000 -0.02348 -0.02344 1.82828 A57 2.02958 0.00446 0.00000 -0.00865 -0.00887 2.02070 A58 1.23943 -0.00435 0.00000 -0.01216 -0.01213 1.22731 A59 1.95949 0.00061 0.00000 0.00475 0.00461 1.96410 A60 2.07602 -0.01027 0.00000 -0.02807 -0.02804 2.04798 A61 1.70291 0.01072 0.00000 0.03313 0.03341 1.73632 A62 2.00359 0.00732 0.00000 0.01856 0.01858 2.02217 A63 1.86321 -0.00249 0.00000 -0.00706 -0.00672 1.85649 A64 1.68547 -0.01535 0.00000 -0.03421 -0.03377 1.65170 A65 1.02166 0.00237 0.00000 -0.00490 -0.00495 1.01671 A66 2.06531 0.00043 0.00000 0.00374 0.00350 2.06881 A67 1.02100 0.00810 0.00000 -0.00123 -0.00140 1.01960 A68 1.93873 0.01094 0.00000 -0.00287 -0.00294 1.93579 A69 2.30637 -0.01041 0.00000 0.00129 0.00085 2.30722 A70 1.32591 -0.02068 0.00000 -0.02555 -0.02527 1.30063 A71 2.12049 -0.01575 0.00000 -0.03593 -0.03556 2.08494 A72 2.03644 0.00067 0.00000 0.00365 0.00350 2.03994 A73 2.46094 -0.00149 0.00000 0.00436 0.00410 2.46504 A74 1.44352 -0.00412 0.00000 0.01053 0.01042 1.45394 A75 1.09774 0.00376 0.00000 -0.00332 -0.00338 1.09436 A76 1.57565 -0.00816 0.00000 -0.01017 -0.01003 1.56563 A77 1.70962 -0.00457 0.00000 -0.00823 -0.00793 1.70169 A78 1.85288 -0.00128 0.00000 -0.00229 -0.00214 1.85074 A79 1.85956 0.00268 0.00000 0.00411 0.00366 1.86323 A80 1.76058 0.01901 0.00000 0.01840 0.01804 1.77862 A81 1.62823 -0.02266 0.00000 -0.03821 -0.03760 1.59063 A82 1.79543 0.01053 0.00000 0.02241 0.02207 1.81749 A83 1.92495 -0.00304 0.00000 -0.00887 -0.00885 1.91609 A84 2.34060 0.00274 0.00000 0.00075 0.00076 2.34135 A85 2.01547 0.00121 0.00000 0.00893 0.00881 2.02429 A86 0.96763 0.00063 0.00000 -0.00354 -0.00356 0.96407 A87 0.97113 0.00422 0.00000 -0.00111 -0.00119 0.96994 A88 1.16776 0.00290 0.00000 -0.00264 -0.00266 1.16510 A89 1.32746 -0.01617 0.00000 0.01236 0.01202 1.33948 A90 1.45917 0.00903 0.00000 -0.00002 0.00026 1.45944 A91 1.37533 -0.01881 0.00000 0.00752 0.00698 1.38232 A92 1.60322 0.00742 0.00000 0.00019 0.00039 1.60361 A93 1.80570 -0.00518 0.00000 -0.01995 -0.02005 1.78565 D1 -1.13605 0.01613 0.00000 0.01471 0.01459 -1.12146 D2 0.19099 0.02541 0.00000 0.02565 0.02561 0.21660 D3 2.00433 0.01806 0.00000 0.00962 0.00958 2.01391 D4 0.84022 -0.00078 0.00000 0.00981 0.00986 0.85008 D5 2.16726 0.00850 0.00000 0.02075 0.02088 2.18814 D6 -2.30259 0.00116 0.00000 0.00472 0.00485 -2.29774 D7 -1.19559 0.00890 0.00000 0.01244 0.01237 -1.18323 D8 0.13144 0.01818 0.00000 0.02338 0.02339 0.15483 D9 1.94479 0.01083 0.00000 0.00735 0.00735 1.95214 D10 -3.12472 0.00178 0.00000 0.00870 0.00865 -3.11607 D11 -1.79768 0.01106 0.00000 0.01964 0.01966 -1.77802 D12 0.01566 0.00372 0.00000 0.00362 0.00363 0.01929 D13 1.01549 -0.00618 0.00000 -0.00581 -0.00606 1.00943 D14 -0.92155 -0.02566 0.00000 -0.01452 -0.01453 -0.93608 D15 -3.13777 -0.00660 0.00000 -0.00817 -0.00841 3.13701 D16 -0.81578 -0.00540 0.00000 -0.02143 -0.02132 -0.83710 D17 2.70103 0.00125 0.00000 -0.01451 -0.01455 2.68648 D18 0.89644 0.00051 0.00000 -0.00865 -0.00866 0.88778 D19 -0.19368 -0.00325 0.00000 -0.01143 -0.01162 -0.20530 D20 0.99507 0.01573 0.00000 -0.01007 -0.01025 0.98482 D21 -1.77131 0.02238 0.00000 -0.00316 -0.00348 -1.77479 D22 2.70729 0.02164 0.00000 0.00271 0.00241 2.70969 D23 1.61717 0.01787 0.00000 -0.00008 -0.00055 1.61662 D24 0.69255 -0.01091 0.00000 -0.01620 -0.01588 0.67667 D25 -2.07383 -0.00426 0.00000 -0.00928 -0.00911 -2.08294 D26 2.40477 -0.00500 0.00000 -0.00342 -0.00323 2.40155 D27 1.31465 -0.00877 0.00000 -0.00620 -0.00618 1.30847 D28 1.45620 0.00761 0.00000 -0.01146 -0.01149 1.44472 D29 -1.31017 0.01427 0.00000 -0.00455 -0.00472 -1.31489 D30 -3.11476 0.01352 0.00000 0.00132 0.00117 -3.11359 D31 2.07830 0.00976 0.00000 -0.00147 -0.00179 2.07652 D32 3.12943 -0.00336 0.00000 -0.01669 -0.01651 3.11292 D33 0.36306 0.00329 0.00000 -0.00977 -0.00975 0.35331 D34 -1.44153 0.00255 0.00000 -0.00391 -0.00386 -1.44539 D35 -2.53165 -0.00121 0.00000 -0.00669 -0.00682 -2.53847 D36 -1.30431 0.01817 0.00000 0.00491 0.00485 -1.29946 D37 2.86822 0.00697 0.00000 -0.01521 -0.01516 2.85306 D38 -2.32669 0.03210 0.00000 0.02194 0.02155 -2.30514 D39 1.84584 0.02090 0.00000 0.00181 0.00155 1.84739 D40 2.46435 0.01151 0.00000 0.00412 0.00429 2.46864 D41 0.35370 0.00031 0.00000 -0.01601 -0.01572 0.33798 D42 0.01248 0.00401 0.00000 0.00618 0.00618 0.01867 D43 1.28095 0.01019 0.00000 0.01042 0.01047 1.29142 D44 1.59305 0.00800 0.00000 0.00601 0.00623 1.59928 D45 3.12862 0.00144 0.00000 -0.00856 -0.00856 3.12006 D46 -1.22256 -0.01220 0.00000 -0.00158 -0.00169 -1.22425 D47 0.04591 -0.00602 0.00000 0.00266 0.00259 0.04850 D48 0.35800 -0.00821 0.00000 -0.00175 -0.00164 0.35636 D49 1.89357 -0.01477 0.00000 -0.01632 -0.01644 1.87714 D50 -3.12789 0.00205 0.00000 0.01129 0.01121 -3.11668 D51 -1.85942 0.00823 0.00000 0.01553 0.01550 -1.84393 D52 -1.54733 0.00604 0.00000 0.01112 0.01127 -1.53606 D53 -0.01175 -0.00052 0.00000 -0.00345 -0.00353 -0.01529 D54 -1.46964 0.01800 0.00000 0.00490 0.00487 -1.46476 D55 2.65703 0.00757 0.00000 0.00297 0.00291 2.65994 D56 1.21248 0.00557 0.00000 -0.00316 -0.00321 1.20927 D57 -2.68415 0.00302 0.00000 -0.01011 -0.01022 -2.69438 D58 -2.88511 0.00350 0.00000 -0.00379 -0.00380 -2.88891 D59 -0.49856 0.00095 0.00000 -0.01074 -0.01082 -0.50937 D60 1.17279 -0.01635 0.00000 -0.01846 -0.01846 1.15432 D61 -0.88855 0.00063 0.00000 -0.00605 -0.00616 -0.89471 D62 1.25147 -0.00758 0.00000 -0.01513 -0.01518 1.23629 D63 3.09553 -0.00896 0.00000 -0.02157 -0.02161 3.07392 D64 -0.16198 -0.01992 0.00000 -0.01572 -0.01567 -0.17766 D65 -2.22332 -0.00294 0.00000 -0.00331 -0.00337 -2.22669 D66 -0.08330 -0.01115 0.00000 -0.01240 -0.01238 -0.09569 D67 1.76076 -0.01253 0.00000 -0.01884 -0.01882 1.74194 D68 -1.94338 -0.01386 0.00000 -0.00387 -0.00393 -1.94732 D69 2.27846 0.00312 0.00000 0.00854 0.00837 2.28684 D70 -1.86470 -0.00508 0.00000 -0.00054 -0.00065 -1.86535 D71 -0.02064 -0.00647 0.00000 -0.00698 -0.00708 -0.02772 D72 -1.32109 -0.00719 0.00000 -0.00473 -0.00456 -1.32564 D73 -2.52726 0.00659 0.00000 0.00443 0.00450 -2.52276 D74 1.33974 -0.00411 0.00000 -0.00818 -0.00818 1.33156 D75 2.38918 -0.00177 0.00000 0.00018 0.00029 2.38946 D76 -2.80952 -0.00369 0.00000 -0.01160 -0.01152 -2.82104 D77 -2.41123 0.00870 0.00000 0.00805 0.00804 -2.40319 D78 -2.47081 -0.00082 0.00000 0.00960 0.00973 -2.46108 D79 -1.00234 -0.00503 0.00000 -0.00836 -0.00821 -1.01055 D80 0.96731 0.01024 0.00000 -0.00999 -0.01006 0.95725 D81 -2.14771 0.00813 0.00000 0.00095 0.00090 -2.14681 D82 -3.11883 0.00358 0.00000 0.00357 0.00377 -3.11506 D83 0.84108 0.00233 0.00000 0.00109 0.00119 0.84228 D84 -3.03162 0.00277 0.00000 0.00383 0.00382 -3.02781 D85 -1.04295 0.00286 0.00000 0.00634 0.00624 -1.03672 D86 -1.03247 -0.01846 0.00000 -0.00173 -0.00146 -1.03394 D87 1.37801 -0.01803 0.00000 0.00101 0.00116 1.37917 D88 -2.91651 -0.01794 0.00000 0.00352 0.00358 -2.91293 D89 -0.54468 0.00572 0.00000 0.01182 0.01210 -0.53259 D90 1.86580 0.00616 0.00000 0.01456 0.01472 1.88052 D91 -2.42872 0.00625 0.00000 0.01707 0.01714 -2.41158 D92 -1.56650 -0.00805 0.00000 -0.00128 -0.00119 -1.56769 D93 0.84398 -0.00761 0.00000 0.00146 0.00143 0.84541 D94 2.83265 -0.00752 0.00000 0.00397 0.00386 2.83650 D95 -0.66462 -0.00155 0.00000 0.15647 0.15652 -0.50810 D96 1.74587 -0.00111 0.00000 0.15921 0.15914 1.90501 D97 -2.54865 -0.00102 0.00000 0.16172 0.16156 -2.38709 D98 -3.11857 -0.00190 0.00000 -0.00134 -0.00126 -3.11983 D99 -0.70809 -0.00146 0.00000 0.00140 0.00136 -0.70672 D100 1.28058 -0.00137 0.00000 0.00390 0.00378 1.28436 D101 1.01284 -0.00373 0.00000 -0.02459 -0.02476 0.98808 D102 2.06054 -0.00256 0.00000 -0.01354 -0.01379 2.04676 D103 2.23313 -0.00868 0.00000 -0.02033 -0.02015 2.21298 D104 -3.00235 -0.00751 0.00000 -0.00928 -0.00917 -3.01153 D105 2.31694 0.01303 0.00000 0.00428 0.00400 2.32094 D106 1.93760 -0.00223 0.00000 -0.15826 -0.15818 1.77942 D107 2.85197 0.00170 0.00000 0.00042 0.00038 2.85235 D108 0.00194 0.00602 0.00000 0.01052 0.01062 0.01256 D109 1.43950 -0.01361 0.00000 0.02411 0.02375 1.46325 D110 -1.78354 -0.01632 0.00000 -0.00392 -0.00443 -1.78796 D111 -1.39800 0.02170 0.00000 -0.00790 -0.00751 -1.40552 D112 0.03956 0.00207 0.00000 0.00569 0.00562 0.04517 D113 3.09970 -0.00064 0.00000 -0.02234 -0.02255 3.07715 D114 1.73334 0.02123 0.00000 0.01455 0.01490 1.74824 D115 -3.11229 0.00159 0.00000 0.02814 0.02803 -3.08426 D116 -0.05214 -0.00111 0.00000 0.00011 -0.00014 -0.05228 D117 1.40875 -0.00322 0.00000 0.00785 0.00766 1.41641 D118 -0.06485 0.00582 0.00000 0.01091 0.01069 -0.05416 D119 -3.14129 -0.01824 0.00000 -0.03012 -0.03013 3.11176 D120 2.37263 -0.00126 0.00000 0.00770 0.00781 2.38044 D121 1.58267 0.00089 0.00000 0.00664 0.00651 1.58918 D122 -1.72282 -0.00286 0.00000 -0.01410 -0.01425 -1.73707 D123 3.08676 0.00618 0.00000 -0.01104 -0.01122 3.07554 D124 0.01032 -0.01788 0.00000 -0.05206 -0.05205 -0.04173 D125 -0.75894 -0.00090 0.00000 -0.01425 -0.01410 -0.77304 D126 -1.54890 0.00125 0.00000 -0.01531 -0.01540 -1.56430 D127 -1.26971 -0.00320 0.00000 -0.01415 -0.01416 -1.28388 D128 0.00218 -0.01159 0.00000 -0.02101 -0.02093 -0.01875 D129 3.06748 0.00431 0.00000 -0.00656 -0.00688 3.06060 D130 1.95180 -0.00162 0.00000 0.01231 0.01212 1.96392 D131 -3.05949 -0.01001 0.00000 0.00545 0.00535 -3.05414 D132 0.00581 0.00589 0.00000 0.01990 0.01940 0.02521 D133 -0.02172 0.00237 0.00000 0.01193 0.01168 -0.01004 D134 -2.46409 0.00958 0.00000 0.02963 0.02955 -2.43454 D135 2.77055 -0.00663 0.00000 0.00205 0.00183 2.77237 D136 0.32817 0.00058 0.00000 0.01975 0.01969 0.34787 D137 -1.51166 -0.01231 0.00000 -0.02369 -0.02386 -1.53552 D138 2.32916 -0.00509 0.00000 -0.00599 -0.00599 2.32317 D139 0.03479 0.00541 0.00000 0.01364 0.01347 0.04825 D140 -1.20312 0.01080 0.00000 0.01549 0.01512 -1.18800 D141 1.30676 -0.01903 0.00000 -0.02605 -0.02569 1.28107 D142 0.06885 -0.01364 0.00000 -0.02420 -0.02404 0.04481 D143 -1.88888 0.00039 0.00000 0.00793 0.00816 -1.88073 D144 -3.12679 0.00578 0.00000 0.00978 0.00981 -3.11698 D145 -0.32725 0.00209 0.00000 0.01785 0.01797 -0.30928 D146 -1.56515 0.00748 0.00000 0.01970 0.01962 -1.54553 D147 -0.80521 -0.00147 0.00000 0.00888 0.00886 -0.79635 D148 -2.04311 0.00393 0.00000 0.01073 0.01051 -2.03260 D149 2.61114 0.01015 0.00000 -0.00071 -0.00122 2.60992 D150 -2.61817 0.00218 0.00000 -0.00012 -0.00033 -2.61849 D151 0.14110 -0.01923 0.00000 -0.01003 -0.00989 0.13121 D152 -1.12257 0.01893 0.00000 0.03066 0.03008 -1.09249 D153 2.07969 0.00617 0.00000 0.01940 0.01908 2.09877 D154 1.22300 -0.02327 0.00000 -0.01348 -0.01324 1.20976 D155 -0.04067 0.01489 0.00000 0.02721 0.02673 -0.01395 D156 -3.12160 0.00213 0.00000 0.01595 0.01573 -3.10587 D157 -0.84373 0.00981 0.00000 -0.01060 -0.01053 -0.85426 D158 -3.03075 0.01338 0.00000 0.00331 0.00317 -3.02758 D159 -2.78077 -0.00967 0.00000 -0.01931 -0.01901 -2.79978 D160 1.31540 -0.00611 0.00000 -0.00539 -0.00531 1.31009 D161 1.28619 0.00939 0.00000 -0.01296 -0.01288 1.27331 D162 -0.90082 0.01296 0.00000 0.00095 0.00082 -0.90000 D163 0.73855 -0.00523 0.00000 0.00564 0.00563 0.74417 D164 3.02332 -0.01326 0.00000 -0.00430 -0.00420 3.01913 D165 2.70819 0.01004 0.00000 0.00400 0.00378 2.71197 D166 -1.29022 0.00202 0.00000 -0.00594 -0.00605 -1.29626 D167 -1.37795 0.00338 0.00000 0.01757 0.01761 -1.36034 D168 0.90683 -0.00464 0.00000 0.00762 0.00778 0.91461 D169 -1.96472 0.00894 0.00000 0.00262 0.00233 -1.96238 D170 1.24202 -0.01512 0.00000 -0.03841 -0.03849 1.20353 D171 1.75114 -0.00670 0.00000 -0.00364 -0.00340 1.74774 D172 -1.46675 0.00920 0.00000 0.01080 0.01066 -1.45609 D173 1.79595 0.01226 0.00000 0.04160 0.04145 1.83740 D174 -1.69497 0.00326 0.00000 0.03173 0.03160 -1.66337 D175 0.30601 -0.00242 0.00000 0.00598 0.00591 0.31193 Item Value Threshold Converged? Maximum Force 0.234170 0.000450 NO RMS Force 0.021149 0.000300 NO Maximum Displacement 0.064693 0.001800 NO RMS Displacement 0.014734 0.001200 NO Predicted change in Energy=-7.752662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654392 0.716301 2.548036 2 6 0 -0.968144 1.996742 2.468749 3 6 0 0.412724 1.949172 2.387100 4 6 0 1.067254 0.637475 2.362563 5 6 0 0.408931 0.019767 0.674419 6 6 0 -1.088401 -0.001978 0.638917 7 6 0 -0.969047 -0.102238 3.614435 8 6 0 0.524453 -0.150896 3.533317 9 6 0 0.735944 1.314907 0.426207 10 8 0 -0.414778 2.083369 0.170607 11 6 0 -1.520140 1.201611 0.331314 12 8 0 -2.632004 1.683689 0.108815 13 1 0 -1.730289 -0.876467 0.738003 14 1 0 1.097338 -0.808390 0.846428 15 8 0 1.813543 1.894751 0.367456 16 1 0 -2.754966 0.730732 2.588823 17 1 0 -1.472956 -0.897249 4.180415 18 1 0 0.985918 -1.130712 3.741769 19 1 0 2.167220 0.626310 2.230363 20 1 0 1.008844 2.871872 2.303479 21 1 0 -1.518170 2.946393 2.467814 22 1 0 -1.120327 0.830383 4.231996 23 1 0 0.830698 0.525721 4.368844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454906 0.000000 3 C 2.412227 1.384098 0.000000 4 C 2.729097 2.449842 1.466138 0.000000 5 C 2.872787 3.004062 2.579902 1.914362 0.000000 6 C 2.116839 2.712495 3.019356 2.833144 1.497911 7 C 1.508943 2.391299 2.761145 2.502175 3.249217 8 C 2.543654 2.823739 2.395116 1.512226 2.866317 9 C 3.251799 2.746050 2.086113 2.078017 1.358651 10 O 3.009600 2.365412 2.369729 3.015245 2.278328 11 C 2.273194 2.346393 2.919087 3.337488 2.288185 12 O 2.800244 2.904431 3.812012 4.456282 3.512241 13 H 2.412238 3.439720 3.911044 3.571759 2.320246 14 H 3.576615 3.842773 3.232107 2.095256 1.090566 15 O 4.262658 3.487638 2.458499 2.473488 2.362779 16 H 1.101424 2.193155 3.399933 3.830046 3.765722 17 H 2.302417 3.399973 3.856667 3.480320 4.083433 18 H 3.436232 3.901269 3.413116 2.243949 3.326432 19 H 3.835848 3.430075 2.202903 1.107938 2.424961 20 H 3.434985 2.168328 1.101693 2.235941 3.338897 21 H 2.235688 1.097437 2.174700 3.467938 3.936385 22 H 1.770300 2.119574 2.646805 2.884009 3.956272 23 H 3.086638 3.001682 2.475524 2.023267 3.752686 6 7 8 9 10 6 C 0.000000 7 C 2.979599 0.000000 8 C 3.316780 1.496493 0.000000 9 C 2.260015 3.883309 3.442011 0.000000 10 O 2.240928 4.116315 4.145108 1.407135 0.000000 11 C 1.315160 3.575278 4.032674 2.260919 1.423077 12 O 2.346315 4.271339 5.005611 3.402913 2.253809 13 H 1.089297 3.074538 3.663891 3.313856 3.288334 14 H 2.338978 3.525687 2.824867 2.194443 3.332492 15 O 3.477435 4.719496 3.983604 1.225109 2.244937 16 H 2.667665 2.221536 3.524759 4.147845 3.626827 17 H 3.673091 1.098317 2.228322 4.885381 5.107092 18 H 3.899298 2.212659 1.102924 4.127528 5.004544 19 H 3.677841 3.504655 2.236162 2.403684 3.610032 20 H 3.927877 3.804732 3.299130 2.454132 2.682831 21 H 3.496063 3.303093 3.860156 3.451222 2.690621 22 H 3.688369 1.128737 2.038716 4.261988 4.308441 23 H 4.227737 2.050011 1.117900 4.021962 4.647867 11 12 13 14 15 11 C 0.000000 12 O 1.232131 0.000000 13 H 2.127902 2.786282 0.000000 14 H 3.340156 4.545605 2.830524 0.000000 15 O 3.405171 4.458064 4.513945 2.837135 0.000000 16 H 2.615888 2.659640 2.656800 4.499454 5.211591 17 H 4.384407 4.958080 3.452079 4.210674 5.756300 18 H 4.832314 5.848809 4.057712 2.915357 4.606992 19 H 4.187360 5.352716 4.435770 2.262364 2.281327 20 H 3.615932 4.414081 4.899348 3.959186 2.313113 21 H 2.758423 2.898262 4.201368 4.854706 4.076490 22 H 3.938653 4.473692 3.936163 4.366428 4.967409 23 H 4.720690 5.610619 4.659162 3.776025 4.341812 16 17 18 19 20 16 H 0.000000 17 H 2.612860 0.000000 18 H 4.334566 2.508580 0.000000 19 H 4.936325 4.401683 2.601335 0.000000 20 H 4.339604 4.887585 4.253220 2.527791 0.000000 21 H 2.540366 4.208163 4.951384 4.361338 2.533448 22 H 2.319912 1.764007 2.919329 3.854367 3.524234 23 H 4.008427 2.714253 1.777944 2.523788 3.130797 21 22 23 21 H 0.000000 22 H 2.783544 0.000000 23 H 3.871789 1.979406 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 -0.594248 -1.562056 -0.184818 2 6 0 -0.234895 -0.687892 -1.290917 3 6 0 -0.582838 0.645143 -1.157949 4 6 0 -1.252793 1.073745 0.073725 5 6 0 0.183382 0.769548 1.302402 6 6 0 0.641458 -0.656356 1.275918 7 6 0 -2.041693 -1.299548 0.151190 8 6 0 -2.423257 0.140858 0.289509 9 6 0 0.800955 1.344686 0.237623 10 8 0 1.653302 0.427418 -0.404367 11 6 0 1.496699 -0.805930 0.288074 12 8 0 2.199281 -1.738673 -0.105012 13 1 0 0.406964 -1.430156 2.005860 14 1 0 -0.484063 1.256452 2.014284 15 8 0 0.760826 2.479304 -0.222728 16 1 0 -0.304599 -2.622089 -0.259435 17 1 0 -2.695487 -2.045522 0.622757 18 1 0 -3.114654 0.378234 1.115380 19 1 0 -1.460829 2.156491 0.182850 20 1 0 -0.330184 1.378805 -1.940019 21 1 0 0.288684 -1.066334 -2.178054 22 1 0 -2.183078 -1.453626 -0.958008 23 1 0 -2.986659 0.330156 -0.657299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2851501 1.1124446 0.7872825 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 489.2317536986 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=895364. SCF Done: E(RAM1) = 0.151266936361 A.U. after 14 cycles Convg = 0.8995D-08 -V/T = 1.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012419882 -0.017364929 0.003658987 2 6 0.023639877 0.006787905 0.024516641 3 6 -0.025075034 0.026348721 0.064568241 4 6 -0.022422346 -0.019208616 0.052745220 5 6 -0.045286918 -0.121351830 0.081575339 6 6 0.065325514 -0.172250048 0.095814179 7 6 -0.013721840 0.030212586 -0.000003970 8 6 0.012326386 0.001351730 -0.009396891 9 6 0.042987570 0.109373144 -0.137036238 10 8 -0.006184917 0.027241367 -0.036724695 11 6 -0.074030696 0.151801426 -0.100619997 12 8 -0.006380229 0.014219906 -0.004013696 13 1 0.004556587 -0.010509026 -0.009253884 14 1 -0.003804055 -0.016550373 -0.026155370 15 8 0.032471659 0.027610445 -0.029173837 16 1 -0.001239190 -0.005334854 -0.010191676 17 1 -0.003590363 -0.015201545 -0.014725765 18 1 0.000001170 -0.008820813 -0.009525834 19 1 0.000672282 -0.003280229 0.001550510 20 1 0.000273313 0.001019787 0.002527682 21 1 -0.001501042 -0.001098295 -0.004030046 22 1 -0.004182568 -0.002857669 0.046360362 23 1 0.012744958 -0.002138792 0.017534737 ------------------------------------------------------------------- Cartesian Forces: Max 0.172250048 RMS 0.048101709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.141574024 RMS 0.013353352 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 --- 0.00807 0.01050 0.01558 0.01967 0.02297 Eigenvalues --- 0.02880 0.02998 0.03161 0.03365 0.03419 Eigenvalues --- 0.03453 0.03742 0.03850 0.04133 0.04378 Eigenvalues --- 0.04613 0.04715 0.04890 0.05207 0.05386 Eigenvalues --- 0.05664 0.05877 0.05956 0.06375 0.06823 Eigenvalues --- 0.07050 0.07381 0.07529 0.07589 0.07878 Eigenvalues --- 0.08093 0.08561 0.09269 0.09637 0.09814 Eigenvalues --- 0.10415 0.10977 0.12176 0.12481 0.14075 Eigenvalues --- 0.16992 0.19706 0.21057 0.21851 0.22833 Eigenvalues --- 0.24557 0.25507 0.26430 0.26903 0.27453 Eigenvalues --- 0.28108 0.30116 0.33706 0.33716 0.34522 Eigenvalues --- 0.35216 0.35863 0.37230 0.37315 0.42169 Eigenvalues --- 0.69011 0.88047 1.029631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D25 D26 D135 D136 D21 1 0.20271 0.19349 -0.18772 -0.18515 0.18131 D29 D137 D138 D17 D22 1 0.18001 -0.17954 -0.17696 0.17455 0.17209 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.06527 0.00573 0.00745 0.00807 2 R2 0.00810 -0.03198 -0.01258 0.01050 3 R3 0.06278 -0.00811 -0.01664 0.01558 4 R4 -0.12247 -0.01065 -0.00475 0.01967 5 R5 -0.00329 -0.02345 0.00248 0.02297 6 R6 -0.00174 0.00004 0.00248 0.02880 7 R7 0.05187 0.00075 -0.00722 0.02998 8 R8 -0.09151 0.01184 0.00908 0.03161 9 R9 -0.08239 -0.00997 -0.02390 0.03365 10 R10 0.00234 0.00064 0.00265 0.03419 11 R11 -0.07100 -0.01189 0.00355 0.03453 12 R12 -0.09469 0.00751 0.00095 0.03742 13 R13 -0.10141 -0.00216 0.01627 0.03850 14 R14 -0.07844 0.02286 0.01257 0.04133 15 R15 -0.00221 0.00019 -0.01298 0.04378 16 R16 -0.01536 0.02753 -0.02159 0.04613 17 R17 0.03267 -0.00199 -0.02512 0.04715 18 R18 -0.13334 0.00787 -0.00334 0.04890 19 R19 -0.03474 0.01885 0.00004 0.05207 20 R20 -0.12950 -0.00669 0.00914 0.05386 21 R21 -0.00856 -0.00102 -0.00878 0.05664 22 R22 0.23139 -0.00020 0.02710 0.05877 23 R23 -0.30404 -0.00746 -0.01475 0.05956 24 R24 0.00016 -0.00008 0.01712 0.06375 25 R25 -0.32203 0.00015 0.01148 0.06823 26 R26 -0.00029 0.00043 0.00759 0.07050 27 R27 -0.02439 -0.00305 -0.01564 0.07381 28 R28 -0.02957 -0.00006 0.03940 0.07529 29 R29 -0.06010 -0.00209 -0.01614 0.07589 30 R30 0.11539 -0.01634 0.00221 0.07878 31 R31 -0.03437 -0.00036 0.00585 0.08093 32 R32 -0.03882 0.00340 0.02939 0.08561 33 R33 0.00334 0.00184 0.02650 0.09269 34 R34 -0.00721 -0.00066 -0.00257 0.09637 35 R35 -0.04724 0.00321 -0.02664 0.09814 36 R36 -0.03404 0.00868 0.01155 0.10415 37 R37 -0.01447 0.00206 0.00126 0.10977 38 R38 -0.01626 0.00053 0.00137 0.12176 39 R39 -0.05770 -0.01384 -0.00674 0.12481 40 R40 -0.02565 0.03867 -0.01221 0.14075 41 R41 -0.14012 0.00665 0.00876 0.16992 42 A1 -0.02875 0.00496 -0.00276 0.19706 43 A2 -0.01040 0.02877 0.01083 0.21057 44 A3 -0.02844 0.00652 0.01893 0.21851 45 A4 0.00378 -0.01263 -0.00781 0.22833 46 A5 0.01658 -0.02800 0.01289 0.24557 47 A6 -0.00387 0.00510 -0.01008 0.25507 48 A7 -0.05179 -0.01962 0.01015 0.26430 49 A8 0.02359 -0.02964 0.02029 0.26903 50 A9 0.01684 -0.00081 0.01290 0.27453 51 A10 -0.06047 0.00240 0.00804 0.28108 52 A11 0.02302 0.00289 -0.00240 0.30116 53 A12 -0.00113 0.00046 0.00138 0.33706 54 A13 0.00729 0.01044 -0.00066 0.33716 55 A14 -0.00506 -0.00532 -0.03325 0.34522 56 A15 -0.01497 -0.00444 0.00399 0.35216 57 A16 -0.00789 0.00632 -0.03981 0.35863 58 A17 0.00770 -0.00603 -0.00026 0.37230 59 A18 0.02628 0.00683 0.00997 0.37315 60 A19 0.02101 -0.00587 0.05851 0.42169 61 A20 0.02266 -0.01285 -0.00952 0.69011 62 A21 0.00717 -0.00390 -0.14776 0.88047 63 A22 0.01043 0.00328 0.12667 1.02963 64 A23 -0.01944 0.01201 0.000001000.00000 65 A24 0.00469 0.00698 0.000001000.00000 66 A25 -0.00243 0.00096 0.000001000.00000 67 A26 0.01907 -0.00051 0.000001000.00000 68 A27 0.02141 -0.00833 0.000001000.00000 69 A28 -0.03330 -0.00703 0.000001000.00000 70 A29 -0.00141 -0.00317 0.000001000.00000 71 A30 -0.02813 -0.00871 0.000001000.00000 72 A31 0.02706 0.01405 0.000001000.00000 73 A32 0.04840 0.00490 0.000001000.00000 74 A33 -0.05758 -0.00565 0.000001000.00000 75 A34 0.00198 -0.00425 0.000001000.00000 76 A35 -0.01427 0.00322 0.000001000.00000 77 A36 0.03772 0.00047 0.000001000.00000 78 A37 0.00032 0.00433 0.000001000.00000 79 A38 -0.03699 -0.00447 0.000001000.00000 80 A39 -0.05183 -0.00550 0.000001000.00000 81 A40 -0.05317 -0.00627 0.000001000.00000 82 A41 -0.00538 0.00017 0.000001000.00000 83 A42 -0.01831 0.01722 0.000001000.00000 84 A43 -0.01975 0.00008 0.000001000.00000 85 A44 0.00326 -0.00272 0.000001000.00000 86 A45 0.01690 0.00253 0.000001000.00000 87 A46 -0.02730 -0.01703 0.000001000.00000 88 A47 0.00401 0.00359 0.000001000.00000 89 A48 -0.00327 0.00385 0.000001000.00000 90 A49 0.00314 -0.00679 0.000001000.00000 91 A50 0.03143 0.00843 0.000001000.00000 92 A51 -0.01497 0.01580 0.000001000.00000 93 A52 -0.08683 0.00778 0.000001000.00000 94 A53 -0.05549 -0.05949 0.000001000.00000 95 A54 0.01389 -0.03766 0.000001000.00000 96 A55 -0.03204 0.03184 0.000001000.00000 97 A56 0.03435 0.00317 0.000001000.00000 98 A57 0.05890 0.05087 0.000001000.00000 99 A58 0.00317 0.00102 0.000001000.00000 100 A59 -0.01321 -0.00959 0.000001000.00000 101 A60 0.09277 -0.00032 0.000001000.00000 102 A61 -0.14586 0.03410 0.000001000.00000 103 A62 -0.06491 0.00807 0.000001000.00000 104 A63 0.01687 -0.02033 0.000001000.00000 105 A64 0.06376 -0.00076 0.000001000.00000 106 A65 0.00725 0.00035 0.000001000.00000 107 A66 -0.00330 -0.00198 0.000001000.00000 108 A67 -0.00024 -0.00479 0.000001000.00000 109 A68 0.00332 0.00115 0.000001000.00000 110 A69 -0.00258 -0.00685 0.000001000.00000 111 A70 0.04632 0.00680 0.000001000.00000 112 A71 0.06529 0.00087 0.000001000.00000 113 A72 -0.00216 0.00561 0.000001000.00000 114 A73 -0.00394 -0.00337 0.000001000.00000 115 A74 -0.01102 -0.01049 0.000001000.00000 116 A75 0.00290 0.00239 0.000001000.00000 117 A76 0.01884 -0.00507 0.000001000.00000 118 A77 0.01840 0.00251 0.000001000.00000 119 A78 0.01329 0.00115 0.000001000.00000 120 A79 -0.00703 0.00559 0.000001000.00000 121 A80 -0.03116 0.00549 0.000001000.00000 122 A81 0.06424 -0.00197 0.000001000.00000 123 A82 -0.02489 -0.00342 0.000001000.00000 124 A83 -0.00218 -0.00485 0.000001000.00000 125 A84 -0.01037 0.00328 0.000001000.00000 126 A85 0.01051 0.00147 0.000001000.00000 127 A86 0.00695 -0.00012 0.000001000.00000 128 A87 0.00227 -0.00547 0.000001000.00000 129 A88 0.00409 0.00042 0.000001000.00000 130 A89 0.00568 -0.00437 0.000001000.00000 131 A90 -0.01158 -0.00250 0.000001000.00000 132 A91 0.00044 0.00686 0.000001000.00000 133 A92 -0.00575 0.00270 0.000001000.00000 134 A93 0.10834 -0.01071 0.000001000.00000 135 D1 -0.03582 -0.00466 0.000001000.00000 136 D2 -0.05581 -0.01167 0.000001000.00000 137 D3 -0.03224 -0.00845 0.000001000.00000 138 D4 -0.03206 -0.02527 0.000001000.00000 139 D5 -0.05205 -0.03227 0.000001000.00000 140 D6 -0.02848 -0.02906 0.000001000.00000 141 D7 -0.03580 -0.01470 0.000001000.00000 142 D8 -0.05579 -0.02170 0.000001000.00000 143 D9 -0.03222 -0.01849 0.000001000.00000 144 D10 -0.01460 -0.00914 0.000001000.00000 145 D11 -0.03459 -0.01614 0.000001000.00000 146 D12 -0.01102 -0.01293 0.000001000.00000 147 D13 0.01408 0.01658 0.000001000.00000 148 D14 0.03322 -0.00941 0.000001000.00000 149 D15 0.00385 0.00664 0.000001000.00000 150 D16 0.05089 0.12677 0.000001000.00000 151 D17 -0.04204 0.17455 0.000001000.00000 152 D18 -0.02677 0.16533 0.000001000.00000 153 D19 0.00627 0.13292 0.000001000.00000 154 D20 0.02043 0.13353 0.000001000.00000 155 D21 -0.07251 0.18131 0.000001000.00000 156 D22 -0.05723 0.17209 0.000001000.00000 157 D23 -0.02419 0.13968 0.000001000.00000 158 D24 0.05011 0.15493 0.000001000.00000 159 D25 -0.04282 0.20271 0.000001000.00000 160 D26 -0.02754 0.19349 0.000001000.00000 161 D27 0.00550 0.16108 0.000001000.00000 162 D28 0.02583 0.13223 0.000001000.00000 163 D29 -0.06711 0.18001 0.000001000.00000 164 D30 -0.05183 0.17079 0.000001000.00000 165 D31 -0.01879 0.13838 0.000001000.00000 166 D32 0.04044 0.11763 0.000001000.00000 167 D33 -0.05250 0.16541 0.000001000.00000 168 D34 -0.03722 0.15619 0.000001000.00000 169 D35 -0.00418 0.12378 0.000001000.00000 170 D36 -0.01268 -0.02631 0.000001000.00000 171 D37 -0.00632 -0.03310 0.000001000.00000 172 D38 -0.03546 0.00464 0.000001000.00000 173 D39 -0.02909 -0.00215 0.000001000.00000 174 D40 -0.00880 0.00587 0.000001000.00000 175 D41 -0.00243 -0.00092 0.000001000.00000 176 D42 -0.00996 -0.02572 0.000001000.00000 177 D43 -0.02124 -0.02577 0.000001000.00000 178 D44 -0.00898 -0.04556 0.000001000.00000 179 D45 0.01227 -0.02242 0.000001000.00000 180 D46 0.00998 -0.02702 0.000001000.00000 181 D47 -0.00131 -0.02708 0.000001000.00000 182 D48 0.01096 -0.04687 0.000001000.00000 183 D49 0.03221 -0.02373 0.000001000.00000 184 D50 -0.01346 -0.02192 0.000001000.00000 185 D51 -0.02475 -0.02198 0.000001000.00000 186 D52 -0.01248 -0.04177 0.000001000.00000 187 D53 0.00877 -0.01862 0.000001000.00000 188 D54 -0.01427 0.01236 0.000001000.00000 189 D55 -0.00520 0.01623 0.000001000.00000 190 D56 -0.01551 0.02175 0.000001000.00000 191 D57 -0.00914 0.02351 0.000001000.00000 192 D58 -0.00290 0.01548 0.000001000.00000 193 D59 0.00347 0.01724 0.000001000.00000 194 D60 0.04644 -0.00164 0.000001000.00000 195 D61 0.00794 -0.00299 0.000001000.00000 196 D62 0.04064 -0.01361 0.000001000.00000 197 D63 0.03825 -0.00596 0.000001000.00000 198 D64 0.05272 -0.01045 0.000001000.00000 199 D65 0.01422 -0.01180 0.000001000.00000 200 D66 0.04692 -0.02241 0.000001000.00000 201 D67 0.04453 -0.01476 0.000001000.00000 202 D68 0.02476 -0.00519 0.000001000.00000 203 D69 -0.01373 -0.00654 0.000001000.00000 204 D70 0.01896 -0.01715 0.000001000.00000 205 D71 0.01657 -0.00950 0.000001000.00000 206 D72 -0.00319 0.02653 0.000001000.00000 207 D73 -0.01776 0.01757 0.000001000.00000 208 D74 0.02118 0.01298 0.000001000.00000 209 D75 0.00635 -0.00491 0.000001000.00000 210 D76 0.02548 0.01313 0.000001000.00000 211 D77 -0.02496 0.02638 0.000001000.00000 212 D78 -0.01652 -0.01369 0.000001000.00000 213 D79 0.00217 0.01549 0.000001000.00000 214 D80 -0.00032 0.00987 0.000001000.00000 215 D81 -0.01720 -0.00079 0.000001000.00000 216 D82 -0.01533 0.00430 0.000001000.00000 217 D83 0.00407 0.10343 0.000001000.00000 218 D84 -0.00769 0.10444 0.000001000.00000 219 D85 -0.04253 0.10178 0.000001000.00000 220 D86 0.02202 0.11120 0.000001000.00000 221 D87 0.01026 0.11221 0.000001000.00000 222 D88 -0.02458 0.10954 0.000001000.00000 223 D89 -0.01533 0.10400 0.000001000.00000 224 D90 -0.02710 0.10501 0.000001000.00000 225 D91 -0.06194 0.10235 0.000001000.00000 226 D92 0.01359 0.11595 0.000001000.00000 227 D93 0.00182 0.11695 0.000001000.00000 228 D94 -0.03302 0.11429 0.000001000.00000 229 D95 -0.25259 -0.01777 0.000001000.00000 230 D96 -0.26436 -0.01676 0.000001000.00000 231 D97 -0.29920 -0.01943 0.000001000.00000 232 D98 0.00860 0.11642 0.000001000.00000 233 D99 -0.00317 0.11743 0.000001000.00000 234 D100 -0.03801 0.11476 0.000001000.00000 235 D101 0.03971 0.01542 0.000001000.00000 236 D102 0.02603 -0.00319 0.000001000.00000 237 D103 0.04195 0.00310 0.000001000.00000 238 D104 0.02827 -0.01551 0.000001000.00000 239 D105 -0.01530 -0.01459 0.000001000.00000 240 D106 0.26456 0.11866 0.000001000.00000 241 D107 -0.00084 -0.01670 0.000001000.00000 242 D108 -0.00621 -0.02886 0.000001000.00000 243 D109 -0.01338 -0.02601 0.000001000.00000 244 D110 0.02532 -0.02002 0.000001000.00000 245 D111 -0.00161 -0.02755 0.000001000.00000 246 D112 -0.00878 -0.02471 0.000001000.00000 247 D113 0.02992 -0.01871 0.000001000.00000 248 D114 -0.03654 -0.01871 0.000001000.00000 249 D115 -0.04371 -0.01586 0.000001000.00000 250 D116 -0.00501 -0.00987 0.000001000.00000 251 D117 -0.01122 0.01344 0.000001000.00000 252 D118 -0.02309 0.01789 0.000001000.00000 253 D119 0.05238 0.02301 0.000001000.00000 254 D120 -0.01501 0.01610 0.000001000.00000 255 D121 -0.00692 0.00609 0.000001000.00000 256 D122 0.02282 0.00475 0.000001000.00000 257 D123 0.01095 0.00919 0.000001000.00000 258 D124 0.08642 0.01431 0.000001000.00000 259 D125 0.01903 0.00741 0.000001000.00000 260 D126 0.02712 -0.00260 0.000001000.00000 261 D127 0.02631 0.01412 0.000001000.00000 262 D128 0.04214 0.02192 0.000001000.00000 263 D129 -0.00086 0.01984 0.000001000.00000 264 D130 -0.01069 0.00752 0.000001000.00000 265 D131 0.00515 0.01532 0.000001000.00000 266 D132 -0.03785 0.01324 0.000001000.00000 267 D133 -0.03789 -0.15433 0.000001000.00000 268 D134 -0.09565 -0.15176 0.000001000.00000 269 D135 0.04257 -0.18772 0.000001000.00000 270 D136 -0.01519 -0.18515 0.000001000.00000 271 D137 0.06927 -0.17954 0.000001000.00000 272 D138 0.01151 -0.17696 0.000001000.00000 273 D139 -0.01955 -0.02646 0.000001000.00000 274 D140 -0.02255 -0.01655 0.000001000.00000 275 D141 0.05406 -0.01563 0.000001000.00000 276 D142 0.05106 -0.00573 0.000001000.00000 277 D143 -0.00865 -0.02007 0.000001000.00000 278 D144 -0.01164 -0.01017 0.000001000.00000 279 D145 -0.02484 -0.02692 0.000001000.00000 280 D146 -0.02784 -0.01702 0.000001000.00000 281 D147 -0.01218 -0.01275 0.000001000.00000 282 D148 -0.01518 -0.00285 0.000001000.00000 283 D149 -0.00105 0.00342 0.000001000.00000 284 D150 -0.00102 0.01897 0.000001000.00000 285 D151 0.01923 -0.02478 0.000001000.00000 286 D152 -0.05326 -0.01510 0.000001000.00000 287 D153 -0.01821 -0.01357 0.000001000.00000 288 D154 0.01867 -0.02058 0.000001000.00000 289 D155 -0.05381 -0.01091 0.000001000.00000 290 D156 -0.01876 -0.00938 0.000001000.00000 291 D157 0.00643 0.00935 0.000001000.00000 292 D158 0.00206 0.01749 0.000001000.00000 293 D159 0.02557 -0.01664 0.000001000.00000 294 D160 0.02120 -0.00851 0.000001000.00000 295 D161 -0.00380 -0.00059 0.000001000.00000 296 D162 -0.00817 0.00754 0.000001000.00000 297 D163 -0.01426 0.01115 0.000001000.00000 298 D164 0.00677 0.01642 0.000001000.00000 299 D165 -0.01674 0.00553 0.000001000.00000 300 D166 0.00428 0.01080 0.000001000.00000 301 D167 -0.03176 -0.00004 0.000001000.00000 302 D168 -0.01073 0.00524 0.000001000.00000 303 D169 -0.00819 0.00074 0.000001000.00000 304 D170 0.06728 0.00586 0.000001000.00000 305 D171 0.01274 0.00546 0.000001000.00000 306 D172 -0.03026 0.00338 0.000001000.00000 307 D173 -0.15473 -0.12418 0.000001000.00000 308 D174 -0.07427 -0.15757 0.000001000.00000 309 D175 -0.04756 -0.14938 0.000001000.00000 RFO step: Lambda0=1.250579562D-02 Lambda=-1.07599968D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.04020643 RMS(Int)= 0.00279182 Iteration 2 RMS(Cart)= 0.00217800 RMS(Int)= 0.00091403 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00091376 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00091376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74937 0.03006 0.00000 0.00597 0.00352 2.75289 R2 4.00025 0.00074 0.00000 0.00867 0.00789 4.00813 R3 2.85149 -0.00674 0.00000 -0.00292 -0.00356 2.84793 R4 4.29571 0.03791 0.00000 0.07357 0.07354 4.36926 R5 4.55847 0.00678 0.00000 0.01390 0.01421 4.57268 R6 2.08139 0.00079 0.00000 0.00072 0.00072 2.08211 R7 2.61557 -0.00433 0.00000 -0.00851 -0.00995 2.60562 R8 4.46998 0.01640 0.00000 0.04913 0.04907 4.51906 R9 4.43404 0.01282 0.00000 0.04998 0.05122 4.48526 R10 2.07385 -0.00019 0.00000 -0.00170 -0.00170 2.07216 R11 2.77060 0.02554 0.00000 0.02677 0.02640 2.79700 R12 3.94218 0.01670 0.00000 0.05047 0.05049 3.99267 R13 4.47814 0.02129 0.00000 0.06498 0.06521 4.54334 R14 4.64589 0.02014 0.00000 0.02896 0.02835 4.67424 R15 2.08190 0.00145 0.00000 0.00069 0.00069 2.08259 R16 3.61762 0.00412 0.00000 -0.03309 -0.03466 3.58296 R17 2.85769 -0.00028 0.00000 -0.00092 0.00073 2.85842 R18 3.92688 0.03143 0.00000 0.06250 0.06278 3.98967 R19 3.95946 0.01208 0.00000 -0.00624 -0.00672 3.95274 R20 4.67421 0.03495 0.00000 0.07665 0.07741 4.75163 R21 2.09370 0.00167 0.00000 0.00437 0.00460 2.09830 R22 2.83064 -0.02665 0.00000 -0.03347 -0.03355 2.79709 R23 2.56748 0.10343 0.00000 0.08167 0.08209 2.64957 R24 2.06087 -0.00964 0.00000 0.00206 0.00230 2.06317 R25 2.48529 0.14157 0.00000 0.09213 0.09211 2.57740 R26 2.05847 -0.00664 0.00000 0.00138 0.00121 2.05969 R27 2.82796 0.00733 0.00000 0.01134 0.00919 2.83715 R28 2.07552 0.00506 0.00000 0.00483 0.00483 2.08035 R29 2.13300 0.01129 0.00000 0.01571 0.01600 2.14900 R30 3.87396 0.00731 0.00000 0.03282 0.03245 3.90641 R31 2.08422 0.00604 0.00000 0.00611 0.00611 2.09033 R32 2.11253 0.00827 0.00000 0.01259 0.01703 2.12956 R33 2.65910 0.02350 0.00000 0.00008 0.00055 2.65965 R34 2.31512 0.00642 0.00000 0.00143 0.00193 2.31705 R35 4.54230 0.00809 0.00000 0.01925 0.01920 4.56150 R36 4.63764 0.00094 0.00000 0.01235 0.01275 4.65039 R37 2.68923 0.01535 0.00000 0.00101 0.00179 2.69102 R38 2.32839 0.01205 0.00000 -0.00443 -0.00443 2.32396 R39 4.31108 0.01059 0.00000 0.04720 0.04789 4.35898 R40 4.37115 0.00365 0.00000 -0.01784 -0.01821 4.35294 R41 3.34538 0.02302 0.00000 0.07033 0.06981 3.41519 A1 1.69447 0.01314 0.00000 0.00119 0.00174 1.69621 A2 1.87726 0.00953 0.00000 -0.01784 -0.01829 1.85897 A3 2.15923 0.01025 0.00000 0.00101 0.00138 2.16061 A4 2.05082 -0.00555 0.00000 0.01288 0.01265 2.06347 A5 1.90908 -0.01567 0.00000 0.01945 0.01808 1.92715 A6 1.88075 0.00062 0.00000 -0.01381 -0.01380 1.86695 A7 2.46251 0.01447 0.00000 0.03076 0.02888 2.49139 A8 1.75830 -0.01516 0.00000 0.01643 0.01553 1.77382 A9 2.02058 -0.00152 0.00000 0.00017 0.00153 2.02212 A10 0.94111 0.02624 0.00000 0.01466 0.01441 0.95552 A11 1.66326 -0.00935 0.00000 -0.01771 -0.01755 1.64570 A12 1.57580 -0.00011 0.00000 -0.00966 -0.00958 1.56622 A13 2.03035 -0.00644 0.00000 -0.01035 -0.01101 2.01934 A14 1.76759 0.00610 0.00000 0.00752 0.00745 1.77504 A15 2.12376 0.00654 0.00000 0.00325 0.00347 2.12724 A16 1.74094 0.00599 0.00000 -0.00210 -0.00192 1.73901 A17 2.12906 -0.00009 0.00000 0.00710 0.00754 2.13660 A18 1.65563 -0.00942 0.00000 -0.01559 -0.01536 1.64027 A19 1.74625 -0.01129 0.00000 -0.00959 -0.00937 1.73688 A20 2.06818 -0.00494 0.00000 0.00330 0.00319 2.07137 A21 1.79310 0.00157 0.00000 0.00025 0.00015 1.79325 A22 2.23658 0.00184 0.00000 -0.01102 -0.01130 2.22528 A23 2.11242 0.00453 0.00000 -0.00088 -0.00119 2.11123 A24 1.76288 0.00534 0.00000 -0.00911 -0.00894 1.75394 A25 2.10189 0.00031 0.00000 -0.00300 -0.00267 2.09921 A26 0.96654 0.00206 0.00000 -0.01155 -0.01135 0.95518 A27 1.64138 -0.00701 0.00000 -0.00327 -0.00323 1.63815 A28 1.72128 0.01418 0.00000 0.01362 0.01369 1.73497 A29 1.86838 0.00700 0.00000 0.00722 0.00664 1.87503 A30 2.25997 0.00935 0.00000 0.01450 0.01462 2.27458 A31 2.04231 -0.01001 0.00000 -0.02325 -0.02349 2.01882 A32 1.97257 -0.01631 0.00000 -0.01144 -0.01190 1.96067 A33 1.11128 0.02031 0.00000 0.01249 0.01257 1.12386 A34 1.80590 -0.00201 0.00000 -0.00691 -0.00688 1.79902 A35 2.55737 0.00697 0.00000 0.00546 0.00443 2.56180 A36 1.77788 -0.01330 0.00000 -0.00828 -0.00842 1.76947 A37 3.07454 0.00423 0.00000 -0.00411 -0.00562 3.06892 A38 2.03028 0.00627 0.00000 0.01817 0.01933 2.04960 A39 1.10736 0.01764 0.00000 0.01427 0.01430 1.12166 A40 1.33129 0.01559 0.00000 0.01425 0.01459 1.34587 A41 1.46304 0.00028 0.00000 -0.00564 -0.00544 1.45759 A42 1.94909 -0.00036 0.00000 -0.01752 -0.01824 1.93085 A43 1.82358 0.00273 0.00000 0.00421 0.00432 1.82790 A44 2.24427 0.00177 0.00000 -0.00475 -0.00498 2.23930 A45 2.21526 -0.00452 0.00000 0.00031 0.00024 2.21550 A46 1.81416 0.00522 0.00000 0.02376 0.02312 1.83729 A47 1.89696 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0.00000 -0.04948 -0.05070 3.06106 D120 2.38044 -0.00084 0.00000 -0.01230 -0.01267 2.36777 D121 1.58918 0.00079 0.00000 -0.00111 -0.00202 1.58716 D122 -1.73707 -0.00415 0.00000 -0.02765 -0.02773 -1.76481 D123 3.07554 0.00196 0.00000 -0.02548 -0.02564 3.04990 D124 -0.04173 -0.01549 0.00000 -0.06959 -0.07021 -0.11194 D125 -0.77304 -0.00328 0.00000 -0.03241 -0.03218 -0.80522 D126 -1.56430 -0.00165 0.00000 -0.02122 -0.02153 -1.58584 D127 -1.28388 -0.00338 0.00000 -0.03108 -0.03039 -1.31426 D128 -0.01875 -0.00878 0.00000 -0.04111 -0.04117 -0.05992 D129 3.06060 0.00218 0.00000 -0.01960 -0.01943 3.04118 D130 1.96392 0.00088 0.00000 0.00971 0.01006 1.97398 D131 -3.05414 -0.00451 0.00000 -0.00032 -0.00072 -3.05487 D132 0.02521 0.00644 0.00000 0.02119 0.02102 0.04623 D133 -0.01004 0.00169 0.00000 0.14187 0.13958 0.12955 D134 -2.43454 0.00821 0.00000 0.16677 0.16564 -2.26890 D135 2.77237 -0.00674 0.00000 0.13659 0.13616 2.90853 D136 0.34787 -0.00022 0.00000 0.16150 0.16222 0.51009 D137 -1.53552 -0.01126 0.00000 0.11684 0.11544 -1.42008 D138 2.32317 -0.00474 0.00000 0.14175 0.14150 2.46466 D139 0.04825 0.00381 0.00000 0.03187 0.03184 0.08009 D140 -1.18800 0.00744 0.00000 0.02891 0.02863 -1.15937 D141 1.28107 -0.01397 0.00000 -0.01572 -0.01523 1.26584 D142 0.04481 -0.01034 0.00000 -0.01868 -0.01844 0.02638 D143 -1.88073 0.00039 0.00000 0.02108 0.02164 -1.85908 D144 -3.11698 0.00401 0.00000 0.01813 0.01843 -3.09855 D145 -0.30928 0.00314 0.00000 0.03891 0.03915 -0.27012 D146 -1.54553 0.00676 0.00000 0.03595 0.03595 -1.50959 D147 -0.79635 -0.00004 0.00000 0.01910 0.01931 -0.77703 D148 -2.03260 0.00359 0.00000 0.01614 0.01611 -2.01650 D149 2.60992 0.00567 0.00000 -0.00607 -0.00680 2.60312 D150 -2.61849 0.00117 0.00000 -0.02171 -0.02232 -2.64081 D151 0.13121 -0.01201 0.00000 0.00988 0.00993 0.14115 D152 -1.09249 0.01315 0.00000 0.04053 0.04031 -1.05218 D153 2.09877 0.00433 0.00000 0.02315 0.02281 2.12159 D154 1.20976 -0.01413 0.00000 0.00636 0.00618 1.21594 D155 -0.01395 0.01104 0.00000 0.03701 0.03656 0.02261 D156 -3.10587 0.00222 0.00000 0.01963 0.01906 -3.08681 D157 -0.85426 0.00595 0.00000 -0.00977 -0.00982 -0.86408 D158 -3.02758 0.00689 0.00000 -0.01723 -0.01720 -3.04478 D159 -2.79978 -0.00582 0.00000 0.00396 0.00457 -2.79521 D160 1.31009 -0.00488 0.00000 -0.00350 -0.00282 1.30727 D161 1.27331 0.00601 0.00000 0.00024 0.00016 1.27347 D162 -0.90000 0.00695 0.00000 -0.00722 -0.00722 -0.90722 D163 0.74417 -0.00262 0.00000 -0.00485 -0.00514 0.73904 D164 3.01913 -0.00760 0.00000 -0.01690 -0.01662 3.00251 D165 2.71197 0.00721 0.00000 0.00660 0.00540 2.71737 D166 -1.29626 0.00223 0.00000 -0.00546 -0.00608 -1.30234 D167 -1.36034 0.00358 0.00000 0.01736 0.01735 -1.34299 D168 0.91461 -0.00140 0.00000 0.00530 0.00587 0.92048 D169 -1.96238 0.00666 0.00000 0.00931 0.00912 -1.95326 D170 1.20353 -0.01079 0.00000 -0.03480 -0.03544 1.16809 D171 1.74774 -0.00492 0.00000 -0.01079 -0.01185 1.73590 D172 -1.45609 0.00603 0.00000 0.01072 0.00990 -1.44619 D173 1.83740 0.01024 0.00000 0.14658 0.14580 1.98321 D174 -1.66337 0.00182 0.00000 0.14130 0.14238 -1.52099 D175 0.31193 -0.00270 0.00000 0.12155 0.12166 0.43358 Item Value Threshold Converged? Maximum Force 0.141574 0.000450 NO RMS Force 0.013353 0.000300 NO Maximum Displacement 0.256968 0.001800 NO RMS Displacement 0.040148 0.001200 NO Predicted change in Energy=-3.758151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660040 0.706719 2.555773 2 6 0 -0.985534 1.995303 2.473505 3 6 0 0.390842 1.946585 2.407211 4 6 0 1.053533 0.623839 2.363515 5 6 0 0.425793 0.018203 0.680056 6 6 0 -1.053415 -0.031653 0.662229 7 6 0 -0.982613 -0.061512 3.661278 8 6 0 0.505092 -0.195838 3.510393 9 6 0 0.740686 1.357242 0.408628 10 8 0 -0.425355 2.102149 0.151117 11 6 0 -1.516416 1.199452 0.301345 12 8 0 -2.629502 1.660231 0.054180 13 1 0 -1.672965 -0.922296 0.766536 14 1 0 1.128717 -0.802602 0.835506 15 8 0 1.802271 1.969920 0.376070 16 1 0 -2.761719 0.694986 2.567590 17 1 0 -1.539263 -0.761268 4.303463 18 1 0 0.910971 -1.219228 3.617698 19 1 0 2.155564 0.642184 2.228915 20 1 0 0.988019 2.869915 2.333873 21 1 0 -1.541575 2.940324 2.461243 22 1 0 -1.023091 0.920407 4.233494 23 1 0 0.899256 0.408199 4.376249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456769 0.000000 3 C 2.401137 1.378833 0.000000 4 C 2.721638 2.459839 1.480110 0.000000 5 C 2.888437 3.019475 2.589004 1.896019 0.000000 6 C 2.121013 2.719169 3.007368 2.786265 1.480155 7 C 1.507060 2.375142 2.737063 2.509937 3.298128 8 C 2.532529 2.845734 2.412475 1.512609 2.839526 9 C 3.285863 2.765985 2.112830 2.111240 1.402090 10 O 3.042046 2.391381 2.404234 3.044210 2.312371 11 C 2.312111 2.373498 2.937774 3.344924 2.304549 12 O 2.847281 2.944153 3.839432 4.468992 3.524600 13 H 2.419757 3.449447 3.896356 3.517765 2.301478 14 H 3.607566 3.870578 3.251575 2.091698 1.091782 15 O 4.281866 3.488801 2.473501 2.514454 2.407550 16 H 1.101805 2.203295 3.395713 3.821369 3.765774 17 H 2.285606 3.354705 3.827995 3.522004 4.195009 18 H 3.383350 3.903732 3.429021 2.233875 3.224341 19 H 3.830122 3.428885 2.201702 1.110371 2.404251 20 H 3.426496 2.163182 1.102060 2.247227 3.344170 21 H 2.238742 1.096539 2.173631 3.479977 3.947399 22 H 1.807239 2.062613 2.527362 2.810186 3.942101 23 H 3.154876 3.113161 2.549946 2.030123 3.746746 6 7 8 9 10 6 C 0.000000 7 C 3.000033 0.000000 8 C 3.250836 1.501357 0.000000 9 C 2.283011 3.944915 3.476853 0.000000 10 O 2.282281 4.160913 4.175070 1.407427 0.000000 11 C 1.363902 3.628240 4.041202 2.265152 1.424024 12 O 2.390868 4.322939 5.021561 3.402294 2.250101 13 H 1.089939 3.097914 3.577768 3.339177 3.329044 14 H 2.320794 3.604430 2.812844 2.235557 3.364685 15 O 3.499017 4.761815 4.024569 1.226130 2.242856 16 H 2.660208 2.221185 3.514896 4.167318 3.643906 17 H 3.745260 1.100872 2.264522 4.985578 5.165455 18 H 3.742184 2.219880 1.106156 4.118899 4.983423 19 H 3.634020 3.520654 2.251338 2.413842 3.620758 20 H 3.921854 3.773414 3.319075 2.460878 2.711368 21 H 3.508191 3.280784 3.889096 3.453707 2.699105 22 H 3.696115 1.137204 2.025887 4.234540 4.291807 23 H 4.219044 2.067182 1.126913 4.082627 4.740865 11 12 13 14 15 11 C 0.000000 12 O 1.229785 0.000000 13 H 2.177779 2.844620 0.000000 14 H 3.360100 4.560727 2.805086 0.000000 15 O 3.407768 4.454226 4.538131 2.889919 0.000000 16 H 2.634603 2.695627 2.654201 4.514242 5.220940 17 H 4.456668 5.010856 3.543115 4.375678 5.835208 18 H 4.768692 5.790069 3.859278 2.821628 4.633922 19 H 4.184436 5.353760 4.386774 2.254642 2.306672 20 H 3.632329 4.443736 4.890628 3.968914 2.303474 21 H 2.774244 2.935332 4.220087 4.876779 4.058440 22 H 3.972786 4.538123 3.979659 4.375541 4.895290 23 H 4.802748 5.718391 4.627804 3.749073 4.388147 16 17 18 19 20 16 H 0.000000 17 H 2.574554 0.000000 18 H 4.272657 2.585276 0.000000 19 H 4.929215 4.463762 2.634878 0.000000 20 H 4.341137 4.842719 4.286635 2.517333 0.000000 21 H 2.557657 4.134678 4.965305 4.359387 2.533776 22 H 2.418445 1.760499 2.949210 3.768235 3.384332 23 H 4.093438 2.705426 1.795566 2.498819 3.199879 21 22 23 21 H 0.000000 22 H 2.736744 0.000000 23 H 4.004568 1.994531 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 -0.682496 -1.536157 -0.194420 2 6 0 -0.270344 -0.678366 -1.297371 3 6 0 -0.566910 0.660800 -1.156437 4 6 0 -1.207415 1.118436 0.096978 5 6 0 0.202861 0.762923 1.313374 6 6 0 0.560643 -0.673176 1.291705 7 6 0 -2.129423 -1.215956 0.079627 8 6 0 -2.411617 0.235651 0.339004 9 6 0 0.890466 1.318116 0.224882 10 8 0 1.695236 0.349722 -0.403932 11 6 0 1.475498 -0.868919 0.299257 12 8 0 2.147022 -1.829573 -0.072993 13 1 0 0.271146 -1.424163 2.026672 14 1 0 -0.427865 1.292430 2.030169 15 8 0 0.899568 2.442093 -0.265006 16 1 0 -0.428361 -2.607104 -0.244037 17 1 0 -2.836898 -1.987051 0.421405 18 1 0 -3.006271 0.457700 1.244908 19 1 0 -1.350104 2.215538 0.191485 20 1 0 -0.286640 1.388620 -1.935066 21 1 0 0.246019 -1.076495 -2.178994 22 1 0 -2.243226 -1.227738 -1.051807 23 1 0 -3.039974 0.530218 -0.548876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2799574 1.0931654 0.7799275 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 487.5765933571 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=895364. SCF Done: E(RAM1) = 0.110529141243 A.U. after 14 cycles Convg = 0.9235D-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 0.007632470 -0.017028998 -0.001846662 2 6 0.020015604 0.005265312 0.016754663 3 6 -0.016866490 0.016464474 0.057286423 4 6 -0.029488734 -0.009500041 0.041998072 5 6 -0.021020192 -0.065236375 0.078676175 6 6 0.035443477 -0.099802704 0.080538611 7 6 -0.006534248 0.034525325 -0.000644744 8 6 0.014695595 -0.000609660 -0.003421752 9 6 0.029899052 0.069473843 -0.119543903 10 8 -0.006130803 0.011630486 -0.031201011 11 6 -0.049572204 0.092466031 -0.079300393 12 8 -0.002844722 0.008787155 -0.002328658 13 1 0.003556935 -0.006804416 -0.009780867 14 1 -0.003263933 -0.013895991 -0.027077177 15 8 0.022373803 0.018167571 -0.025682955 16 1 0.000207255 -0.004302070 -0.009647868 17 1 -0.000396860 -0.016737405 -0.014146181 18 1 -0.001728617 -0.005671665 -0.008354306 19 1 -0.001002811 -0.004377986 0.003495869 20 1 0.000524351 -0.000035585 0.002996236 21 1 -0.001547315 -0.000751471 -0.003567559 22 1 -0.003611094 -0.004640678 0.042940094 23 1 0.009659481 -0.007385152 0.011857894 ------------------------------------------------------------------- Cartesian Forces: Max 0.119543903 RMS 0.034414994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087991857 RMS 0.008857688 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 --- 0.00432 0.01084 0.01560 0.01964 0.02260 Eigenvalues --- 0.02879 0.02992 0.03143 0.03356 0.03397 Eigenvalues --- 0.03449 0.03737 0.03826 0.04086 0.04390 Eigenvalues --- 0.04605 0.04699 0.04889 0.05228 0.05401 Eigenvalues --- 0.05632 0.05847 0.05892 0.06408 0.06855 Eigenvalues --- 0.07035 0.07416 0.07636 0.07678 0.07853 Eigenvalues --- 0.08032 0.08533 0.09194 0.09624 0.09728 Eigenvalues --- 0.10454 0.11147 0.12226 0.12515 0.14089 Eigenvalues --- 0.17173 0.19579 0.21198 0.22032 0.22677 Eigenvalues --- 0.24570 0.25496 0.26607 0.26943 0.27400 Eigenvalues --- 0.28114 0.30091 0.33706 0.33716 0.34599 Eigenvalues --- 0.35088 0.35885 0.37230 0.37318 0.42223 Eigenvalues --- 0.69033 0.87669 1.027261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D134 D27 D24 D173 D26 1 0.19578 -0.19212 -0.17196 0.16855 -0.16837 D136 D138 D23 D133 D93 1 0.16829 0.16748 -0.15918 0.15828 -0.15820 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04232 0.00226 0.00694 0.00432 2 R2 0.00582 0.00622 -0.01426 0.01084 3 R3 0.04593 0.00917 0.01811 0.01560 4 R4 -0.11027 0.01969 -0.00310 0.01964 5 R5 -0.00678 0.01113 0.00201 0.02260 6 R6 -0.00142 -0.00221 0.00281 0.02879 7 R7 0.04213 -0.00219 -0.00647 0.02992 8 R8 -0.07733 -0.00591 0.00848 0.03143 9 R9 -0.07629 -0.00284 -0.02677 0.03356 10 R10 0.00218 0.00059 0.00697 0.03397 11 R11 -0.05559 0.00964 -0.00100 0.03449 12 R12 -0.08207 0.00448 0.00187 0.03737 13 R13 -0.09255 0.01247 0.01534 0.03826 14 R14 -0.06149 -0.00949 0.01104 0.04086 15 R15 -0.00157 0.00050 -0.01554 0.04390 16 R16 0.00901 -0.06088 -0.01923 0.04605 17 R17 0.01684 -0.00053 -0.02574 0.04699 18 R18 -0.11428 0.00630 -0.00266 0.04889 19 R19 -0.01901 -0.01791 0.00050 0.05228 20 R20 -0.11560 0.02917 0.01089 0.05401 21 R21 -0.00706 0.00042 -0.00957 0.05632 22 R22 0.20067 0.00601 -0.02664 0.05847 23 R23 -0.27323 0.01368 -0.00796 0.05892 24 R24 -0.00092 0.00106 0.01512 0.06408 25 R25 -0.29230 0.01472 0.00687 0.06855 26 R26 -0.00090 -0.00286 0.00150 0.07035 27 R27 -0.02031 -0.00579 0.02575 0.07416 28 R28 -0.02140 -0.00148 0.02445 0.07636 29 R29 -0.04590 -0.00230 -0.00299 0.07678 30 R30 0.13793 0.01153 -0.00011 0.07853 31 R31 -0.02507 0.00035 0.00345 0.08032 32 R32 -0.03183 -0.00005 0.02119 0.08533 33 R33 0.00228 -0.00475 0.02161 0.09194 34 R34 -0.00434 -0.00056 -0.00606 0.09624 35 R35 -0.03920 0.00932 -0.02092 0.09728 36 R36 -0.02810 -0.00297 0.00990 0.10454 37 R37 -0.01097 -0.00468 -0.00061 0.11147 38 R38 -0.00917 0.00004 -0.00245 0.12226 39 R39 -0.05715 0.04038 -0.00380 0.12515 40 R40 -0.01026 -0.03145 -0.00641 0.14089 41 R41 -0.13694 0.06184 0.00467 0.17173 42 A1 -0.02508 -0.00925 -0.00074 0.19579 43 A2 0.00653 -0.02827 -0.00719 0.21198 44 A3 -0.02498 -0.01049 0.01024 0.22032 45 A4 -0.00480 0.01994 -0.00897 0.22677 46 A5 0.00397 0.02774 0.00752 0.24570 47 A6 -0.00169 -0.01275 -0.00522 0.25496 48 A7 -0.05401 0.01989 0.00570 0.26607 49 A8 0.00907 0.03127 0.01364 0.26943 50 A9 0.01464 0.00374 0.00781 0.27400 51 A10 -0.05464 0.00239 0.00442 0.28114 52 A11 0.02116 -0.00566 -0.00124 0.30091 53 A12 0.00002 -0.01041 -0.00009 0.33706 54 A13 0.00676 -0.01492 -0.00004 0.33716 55 A14 -0.00675 0.00928 -0.02028 0.34599 56 A15 -0.01080 0.00905 0.00492 0.35088 57 A16 -0.00627 -0.00252 -0.02667 0.35885 58 A17 0.00404 0.00591 -0.00063 0.37230 59 A18 0.02442 -0.00710 0.00644 0.37318 60 A19 0.01800 0.00285 0.03658 0.42223 61 A20 0.01456 0.00686 -0.00554 0.69033 62 A21 0.00583 0.00048 0.09126 0.87669 63 A22 0.01197 -0.00898 0.07414 1.02726 64 A23 -0.01301 -0.00610 0.000001000.00000 65 A24 0.00554 -0.00858 0.000001000.00000 66 A25 -0.00055 -0.00107 0.000001000.00000 67 A26 0.01680 -0.00325 0.000001000.00000 68 A27 0.01525 0.00871 0.000001000.00000 69 A28 -0.03301 0.01086 0.000001000.00000 70 A29 0.00382 0.01064 0.000001000.00000 71 A30 -0.03029 0.01272 0.000001000.00000 72 A31 0.02604 -0.01651 0.000001000.00000 73 A32 0.04726 -0.00375 0.000001000.00000 74 A33 -0.05459 0.00451 0.000001000.00000 75 A34 -0.00216 0.00422 0.000001000.00000 76 A35 -0.00813 0.00273 0.000001000.00000 77 A36 0.03385 -0.00164 0.000001000.00000 78 A37 0.00790 -0.00188 0.000001000.00000 79 A38 -0.03769 -0.00368 0.000001000.00000 80 A39 -0.04857 0.00662 0.000001000.00000 81 A40 -0.05091 0.00464 0.000001000.00000 82 A41 -0.00585 -0.00319 0.000001000.00000 83 A42 -0.01121 -0.01972 0.000001000.00000 84 A43 -0.01951 -0.00385 0.000001000.00000 85 A44 0.00353 0.00047 0.000001000.00000 86 A45 0.01694 0.00265 0.000001000.00000 87 A46 -0.03066 0.01556 0.000001000.00000 88 A47 0.00680 -0.00405 0.000001000.00000 89 A48 -0.00231 -0.01065 0.000001000.00000 90 A49 0.00082 0.01163 0.000001000.00000 91 A50 0.03666 -0.01316 0.000001000.00000 92 A51 -0.02118 -0.01198 0.000001000.00000 93 A52 -0.08244 0.03136 0.000001000.00000 94 A53 -0.08267 0.07806 0.000001000.00000 95 A54 0.01223 0.01649 0.000001000.00000 96 A55 -0.02508 -0.00988 0.000001000.00000 97 A56 0.02876 -0.00063 0.000001000.00000 98 A57 0.09064 -0.05617 0.000001000.00000 99 A58 -0.00578 0.02632 0.000001000.00000 100 A59 -0.01423 -0.00216 0.000001000.00000 101 A60 0.09508 -0.01635 0.000001000.00000 102 A61 -0.15207 0.00486 0.000001000.00000 103 A62 -0.06405 -0.00769 0.000001000.00000 104 A63 0.01025 0.01963 0.000001000.00000 105 A64 0.05998 -0.01544 0.000001000.00000 106 A65 0.00854 -0.00519 0.000001000.00000 107 A66 -0.00104 -0.00222 0.000001000.00000 108 A67 0.00166 0.00198 0.000001000.00000 109 A68 0.00630 0.00253 0.000001000.00000 110 A69 -0.00538 0.00315 0.000001000.00000 111 A70 0.04346 -0.02320 0.000001000.00000 112 A71 0.06204 -0.01902 0.000001000.00000 113 A72 0.00023 -0.00604 0.000001000.00000 114 A73 -0.00248 -0.00101 0.000001000.00000 115 A74 -0.01422 0.01343 0.000001000.00000 116 A75 0.00573 -0.00664 0.000001000.00000 117 A76 0.01441 0.00472 0.000001000.00000 118 A77 0.01480 -0.00790 0.000001000.00000 119 A78 0.00752 0.00223 0.000001000.00000 120 A79 -0.00181 0.00077 0.000001000.00000 121 A80 -0.02473 0.00026 0.000001000.00000 122 A81 0.05929 -0.00788 0.000001000.00000 123 A82 -0.02318 0.00331 0.000001000.00000 124 A83 0.00010 0.00185 0.000001000.00000 125 A84 -0.00943 0.00167 0.000001000.00000 126 A85 0.00803 -0.00330 0.000001000.00000 127 A86 0.00816 -0.00582 0.000001000.00000 128 A87 0.00343 0.00112 0.000001000.00000 129 A88 0.00682 -0.00767 0.000001000.00000 130 A89 0.00404 0.01979 0.000001000.00000 131 A90 -0.01414 0.01809 0.000001000.00000 132 A91 0.00450 0.00357 0.000001000.00000 133 A92 -0.00640 0.00385 0.000001000.00000 134 A93 0.11775 0.01092 0.000001000.00000 135 D1 -0.03586 -0.00281 0.000001000.00000 136 D2 -0.05629 0.00785 0.000001000.00000 137 D3 -0.03465 0.00860 0.000001000.00000 138 D4 -0.03935 0.01595 0.000001000.00000 139 D5 -0.05978 0.02662 0.000001000.00000 140 D6 -0.03814 0.02737 0.000001000.00000 141 D7 -0.04096 0.00536 0.000001000.00000 142 D8 -0.06140 0.01602 0.000001000.00000 143 D9 -0.03976 0.01677 0.000001000.00000 144 D10 -0.01595 0.01092 0.000001000.00000 145 D11 -0.03639 0.02158 0.000001000.00000 146 D12 -0.01475 0.02233 0.000001000.00000 147 D13 0.02402 -0.00826 0.000001000.00000 148 D14 0.02690 0.01937 0.000001000.00000 149 D15 0.00708 0.00521 0.000001000.00000 150 D16 0.08514 -0.12660 0.000001000.00000 151 D17 0.00167 -0.10518 0.000001000.00000 152 D18 0.01947 -0.12300 0.000001000.00000 153 D19 0.05503 -0.14675 0.000001000.00000 154 D20 0.06115 -0.13902 0.000001000.00000 155 D21 -0.02232 -0.11760 0.000001000.00000 156 D22 -0.00453 -0.13543 0.000001000.00000 157 D23 0.03104 -0.15918 0.000001000.00000 158 D24 0.10089 -0.17196 0.000001000.00000 159 D25 0.01742 -0.15054 0.000001000.00000 160 D26 0.03521 -0.16837 0.000001000.00000 161 D27 0.07078 -0.19212 0.000001000.00000 162 D28 0.06455 -0.13598 0.000001000.00000 163 D29 -0.01892 -0.11457 0.000001000.00000 164 D30 -0.00112 -0.13239 0.000001000.00000 165 D31 0.03444 -0.15614 0.000001000.00000 166 D32 0.07287 -0.13106 0.000001000.00000 167 D33 -0.01060 -0.10965 0.000001000.00000 168 D34 0.00720 -0.12747 0.000001000.00000 169 D35 0.04276 -0.15122 0.000001000.00000 170 D36 -0.02973 0.05070 0.000001000.00000 171 D37 -0.02584 0.05398 0.000001000.00000 172 D38 -0.03113 0.00584 0.000001000.00000 173 D39 -0.02724 0.00912 0.000001000.00000 174 D40 -0.00971 0.01433 0.000001000.00000 175 D41 -0.00582 0.01761 0.000001000.00000 176 D42 -0.01660 0.03290 0.000001000.00000 177 D43 -0.02696 0.03344 0.000001000.00000 178 D44 -0.02293 0.05086 0.000001000.00000 179 D45 0.00380 0.02649 0.000001000.00000 180 D46 0.00166 0.02540 0.000001000.00000 181 D47 -0.00870 0.02595 0.000001000.00000 182 D48 -0.00467 0.04336 0.000001000.00000 183 D49 0.02205 0.01900 0.000001000.00000 184 D50 -0.01777 0.02141 0.000001000.00000 185 D51 -0.02813 0.02195 0.000001000.00000 186 D52 -0.02410 0.03937 0.000001000.00000 187 D53 0.00262 0.01500 0.000001000.00000 188 D54 -0.00356 -0.00662 0.000001000.00000 189 D55 0.00200 -0.01604 0.000001000.00000 190 D56 -0.00698 -0.01880 0.000001000.00000 191 D57 -0.00090 -0.01911 0.000001000.00000 192 D58 0.00118 -0.01239 0.000001000.00000 193 D59 0.00725 -0.01270 0.000001000.00000 194 D60 0.04375 0.00169 0.000001000.00000 195 D61 0.00469 -0.00261 0.000001000.00000 196 D62 0.03574 0.01924 0.000001000.00000 197 D63 0.03147 0.00706 0.000001000.00000 198 D64 0.04548 0.01292 0.000001000.00000 199 D65 0.00643 0.00862 0.000001000.00000 200 D66 0.03748 0.03047 0.000001000.00000 201 D67 0.03321 0.01829 0.000001000.00000 202 D68 0.02392 0.00822 0.000001000.00000 203 D69 -0.01513 0.00392 0.000001000.00000 204 D70 0.01591 0.02577 0.000001000.00000 205 D71 0.01165 0.01359 0.000001000.00000 206 D72 0.00486 -0.03224 0.000001000.00000 207 D73 -0.00884 -0.01310 0.000001000.00000 208 D74 0.01943 -0.01174 0.000001000.00000 209 D75 0.00016 0.01144 0.000001000.00000 210 D76 0.02389 -0.01225 0.000001000.00000 211 D77 -0.01172 -0.02288 0.000001000.00000 212 D78 -0.01868 0.01611 0.000001000.00000 213 D79 0.00479 -0.01908 0.000001000.00000 214 D80 0.00892 -0.00267 0.000001000.00000 215 D81 -0.01411 0.00163 0.000001000.00000 216 D82 -0.01066 -0.00658 0.000001000.00000 217 D83 0.03976 -0.10274 0.000001000.00000 218 D84 0.02980 -0.13644 0.000001000.00000 219 D85 -0.01310 -0.11680 0.000001000.00000 220 D86 0.05452 -0.11948 0.000001000.00000 221 D87 0.04457 -0.15318 0.000001000.00000 222 D88 0.00166 -0.13355 0.000001000.00000 223 D89 0.01774 -0.11616 0.000001000.00000 224 D90 0.00779 -0.14986 0.000001000.00000 225 D91 -0.03512 -0.13023 0.000001000.00000 226 D92 0.05080 -0.12450 0.000001000.00000 227 D93 0.04085 -0.15820 0.000001000.00000 228 D94 -0.00206 -0.13857 0.000001000.00000 229 D95 -0.24284 -0.07051 0.000001000.00000 230 D96 -0.25279 -0.10421 0.000001000.00000 231 D97 -0.29570 -0.08457 0.000001000.00000 232 D98 0.04718 -0.11932 0.000001000.00000 233 D99 0.03723 -0.15302 0.000001000.00000 234 D100 -0.00568 -0.13339 0.000001000.00000 235 D101 0.04634 -0.00770 0.000001000.00000 236 D102 0.02753 0.01655 0.000001000.00000 237 D103 0.03921 -0.00217 0.000001000.00000 238 D104 0.02040 0.02208 0.000001000.00000 239 D105 -0.01817 0.02189 0.000001000.00000 240 D106 0.28626 -0.02865 0.000001000.00000 241 D107 -0.00762 0.02581 0.000001000.00000 242 D108 -0.01638 0.02428 0.000001000.00000 243 D109 -0.01916 0.03186 0.000001000.00000 244 D110 0.01877 0.01121 0.000001000.00000 245 D111 -0.01163 0.00829 0.000001000.00000 246 D112 -0.01441 0.01587 0.000001000.00000 247 D113 0.02352 -0.00478 0.000001000.00000 248 D114 -0.04365 0.03235 0.000001000.00000 249 D115 -0.04643 0.03993 0.000001000.00000 250 D116 -0.00850 0.01928 0.000001000.00000 251 D117 -0.00523 -0.00795 0.000001000.00000 252 D118 -0.01548 -0.00728 0.000001000.00000 253 D119 0.05799 -0.03089 0.000001000.00000 254 D120 -0.00880 -0.01356 0.000001000.00000 255 D121 -0.00305 0.00224 0.000001000.00000 256 D122 0.02590 -0.03161 0.000001000.00000 257 D123 0.01565 -0.03094 0.000001000.00000 258 D124 0.08912 -0.05456 0.000001000.00000 259 D125 0.02233 -0.03723 0.000001000.00000 260 D126 0.02808 -0.02142 0.000001000.00000 261 D127 0.02822 -0.01508 0.000001000.00000 262 D128 0.04634 -0.01926 0.000001000.00000 263 D129 0.00344 -0.01226 0.000001000.00000 264 D130 -0.00854 0.00747 0.000001000.00000 265 D131 0.00958 0.00329 0.000001000.00000 266 D132 -0.03333 0.01029 0.000001000.00000 267 D133 -0.08372 0.15828 0.000001000.00000 268 D134 -0.14542 0.19578 0.000001000.00000 269 D135 -0.00934 0.13080 0.000001000.00000 270 D136 -0.07104 0.16829 0.000001000.00000 271 D137 0.01362 0.12998 0.000001000.00000 272 D138 -0.04807 0.16748 0.000001000.00000 273 D139 -0.02369 0.02854 0.000001000.00000 274 D140 -0.02345 0.02595 0.000001000.00000 275 D141 0.04670 -0.00127 0.000001000.00000 276 D142 0.04694 -0.00386 0.000001000.00000 277 D143 -0.01371 0.01807 0.000001000.00000 278 D144 -0.01347 0.01548 0.000001000.00000 279 D145 -0.03128 0.03386 0.000001000.00000 280 D146 -0.03104 0.03127 0.000001000.00000 281 D147 -0.01504 0.01388 0.000001000.00000 282 D148 -0.01480 0.01129 0.000001000.00000 283 D149 0.00346 -0.00269 0.000001000.00000 284 D150 0.00804 -0.02562 0.000001000.00000 285 D151 0.00829 0.01408 0.000001000.00000 286 D152 -0.05359 0.01880 0.000001000.00000 287 D153 -0.01909 0.01314 0.000001000.00000 288 D154 0.00930 0.00991 0.000001000.00000 289 D155 -0.05258 0.01463 0.000001000.00000 290 D156 -0.01808 0.00897 0.000001000.00000 291 D157 0.01266 -0.00323 0.000001000.00000 292 D158 0.01096 -0.01406 0.000001000.00000 293 D159 0.01553 0.02441 0.000001000.00000 294 D160 0.01383 0.01358 0.000001000.00000 295 D161 -0.00429 0.01024 0.000001000.00000 296 D162 -0.00599 -0.00059 0.000001000.00000 297 D163 -0.01328 -0.01370 0.000001000.00000 298 D164 0.00863 -0.02342 0.000001000.00000 299 D165 -0.00915 0.00271 0.000001000.00000 300 D166 0.01276 -0.00701 0.000001000.00000 301 D167 -0.02873 -0.00120 0.000001000.00000 302 D168 -0.00682 -0.01092 0.000001000.00000 303 D169 -0.00727 0.00869 0.000001000.00000 304 D170 0.06620 -0.01492 0.000001000.00000 305 D171 0.01451 -0.00131 0.000001000.00000 306 D172 -0.02840 0.00569 0.000001000.00000 307 D173 -0.20328 0.16855 0.000001000.00000 308 D174 -0.12890 0.14106 0.000001000.00000 309 D175 -0.10593 0.14025 0.000001000.00000 RFO step: Lambda0=9.427490453D-03 Lambda=-7.59924670D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.04085855 RMS(Int)= 0.00260109 Iteration 2 RMS(Cart)= 0.00240539 RMS(Int)= 0.00069881 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00069876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75289 0.02020 0.00000 0.01054 0.00921 2.76210 R2 4.00813 -0.00355 0.00000 -0.04882 -0.05058 3.95755 R3 2.84793 -0.00314 0.00000 -0.01348 -0.01411 2.83382 R4 4.36926 0.02775 0.00000 0.05438 0.05467 4.42393 R5 4.57268 0.00141 0.00000 -0.03314 -0.03345 4.53923 R6 2.08211 -0.00026 0.00000 0.00149 0.00149 2.08360 R7 2.60562 -0.00361 0.00000 -0.00323 -0.00466 2.60096 R8 4.51906 0.01367 0.00000 0.07865 0.07865 4.59771 R9 4.48526 0.01109 0.00000 0.04826 0.04932 4.53458 R10 2.07216 0.00018 0.00000 -0.00055 -0.00055 2.07161 R11 2.79700 0.01643 0.00000 0.00403 0.00283 2.79984 R12 3.99267 0.01449 0.00000 0.06859 0.06881 4.06148 R13 4.54334 0.01793 0.00000 0.06979 0.06986 4.61320 R14 4.67424 0.01531 0.00000 0.06976 0.06973 4.74397 R15 2.08259 0.00053 0.00000 0.00053 0.00048 2.08308 R16 3.58296 -0.00183 0.00000 0.02312 0.02285 3.60581 R17 2.85842 0.00038 0.00000 -0.00151 -0.00028 2.85814 R18 3.98967 0.02461 0.00000 0.07902 0.07906 4.06873 R19 3.95274 0.00627 0.00000 0.01777 0.01806 3.97080 R20 4.75163 0.02619 0.00000 0.06000 0.06010 4.81173 R21 2.09830 0.00051 0.00000 0.00205 0.00246 2.10076 R22 2.79709 -0.01612 0.00000 -0.03058 -0.03087 2.76622 R23 2.64957 0.06416 0.00000 0.05078 0.05116 2.70073 R24 2.06317 -0.00530 0.00000 0.00287 0.00286 2.06602 R25 2.57740 0.08799 0.00000 0.07386 0.07424 2.65164 R26 2.05969 -0.00443 0.00000 0.00402 0.00418 2.06387 R27 2.83715 0.00404 0.00000 0.01045 0.00943 2.84658 R28 2.08035 0.00259 0.00000 0.00402 0.00402 2.08437 R29 2.14900 0.00581 0.00000 0.01116 0.01102 2.16002 R30 3.90641 0.00396 0.00000 0.00697 0.00688 3.91329 R31 2.09033 0.00380 0.00000 0.00406 0.00406 2.09440 R32 2.12956 0.00512 0.00000 0.01384 0.01663 2.14618 R33 2.65965 0.01340 0.00000 0.00326 0.00386 2.66351 R34 2.31705 0.00314 0.00000 -0.00070 -0.00068 2.31637 R35 4.56150 0.00693 0.00000 0.02114 0.02103 4.58253 R36 4.65039 0.00237 0.00000 0.03048 0.03076 4.68115 R37 2.69102 0.00779 0.00000 0.00374 0.00415 2.69516 R38 2.32396 0.00634 0.00000 -0.00451 -0.00451 2.31944 R39 4.35898 0.00961 0.00000 0.01263 0.01260 4.37158 R40 4.35294 0.00362 0.00000 0.05082 0.05092 4.40385 R41 3.41519 0.02141 0.00000 0.05414 0.05438 3.46957 A1 1.69621 0.00744 0.00000 0.01017 0.01069 1.70690 A2 1.85897 0.00625 0.00000 0.03237 0.03216 1.89113 A3 2.16061 0.00592 0.00000 0.01416 0.01474 2.17535 A4 2.06347 -0.00289 0.00000 -0.01271 -0.01311 2.05036 A5 1.92715 -0.00924 0.00000 -0.02873 -0.03035 1.89680 A6 1.86695 -0.00081 0.00000 -0.00294 -0.00286 1.86409 A7 2.49139 0.00902 0.00000 -0.00422 -0.00655 2.48484 A8 1.77382 -0.00936 0.00000 -0.03678 -0.03800 1.73582 A9 2.02212 -0.00065 0.00000 -0.00061 0.00044 2.02256 A10 0.95552 0.01621 0.00000 0.01413 0.01403 0.96955 A11 1.64570 -0.00658 0.00000 -0.01462 -0.01455 1.63116 A12 1.56622 -0.00116 0.00000 -0.00555 -0.00542 1.56079 A13 2.01934 -0.00436 0.00000 0.01199 0.01164 2.03098 A14 1.77504 0.00338 0.00000 -0.00652 -0.00667 1.76837 A15 2.12724 0.00407 0.00000 -0.01026 -0.01002 2.11722 A16 1.73901 0.00395 0.00000 0.00757 0.00747 1.74648 A17 2.13660 0.00029 0.00000 -0.00177 -0.00172 2.13488 A18 1.64027 -0.00608 0.00000 -0.00332 -0.00309 1.63719 A19 1.73688 -0.00764 0.00000 -0.02029 -0.01998 1.71690 A20 2.07137 -0.00341 0.00000 -0.01553 -0.01579 2.05558 A21 1.79325 0.00029 0.00000 -0.00633 -0.00611 1.78714 A22 2.22528 -0.00001 0.00000 -0.00481 -0.00474 2.22054 A23 2.11123 0.00330 0.00000 0.01719 0.01726 2.12848 A24 1.75394 0.00277 0.00000 0.00262 0.00285 1.75678 A25 2.09921 -0.00002 0.00000 -0.00225 -0.00211 2.09710 A26 0.95518 0.00014 0.00000 -0.01289 -0.01254 0.94264 A27 1.63815 -0.00452 0.00000 -0.01899 -0.01890 1.61925 A28 1.73497 0.00860 0.00000 -0.00462 -0.00460 1.73037 A29 1.87503 0.00500 0.00000 -0.00498 -0.00526 1.86976 A30 2.27458 0.00599 0.00000 -0.00482 -0.00495 2.26963 A31 2.01882 -0.00680 0.00000 0.00368 0.00350 2.02231 A32 1.96067 -0.00920 0.00000 0.00179 0.00124 1.96191 A33 1.12386 0.01171 0.00000 -0.00192 -0.00190 1.12195 A34 1.79902 -0.00199 0.00000 -0.01688 -0.01688 1.78213 A35 2.56180 0.00516 0.00000 0.00834 0.00756 2.56936 A36 1.76947 -0.00816 0.00000 -0.00294 -0.00315 1.76632 A37 3.06892 0.00283 0.00000 0.00165 0.00092 3.06984 A38 2.04960 0.00401 0.00000 0.01709 0.01779 2.06739 A39 1.12166 0.01087 0.00000 0.00043 0.00043 1.12209 A40 1.34587 0.00937 0.00000 0.00112 0.00110 1.34697 A41 1.45759 -0.00026 0.00000 -0.00528 -0.00518 1.45241 A42 1.93085 -0.00058 0.00000 0.01439 0.01412 1.94497 A43 1.82790 0.00138 0.00000 0.00830 0.00826 1.83616 A44 2.23930 -0.00018 0.00000 -0.01307 -0.01345 2.22585 A45 2.21550 -0.00135 0.00000 0.00395 0.00403 2.21953 A46 1.83729 0.00362 0.00000 -0.00339 -0.00416 1.83312 A47 1.88813 -0.00493 0.00000 -0.00273 -0.00264 1.88549 A48 2.20736 0.00383 0.00000 0.00605 0.00559 2.21295 A49 2.17724 0.00022 0.00000 -0.00791 -0.00797 2.16927 A50 2.00127 -0.00225 0.00000 0.00471 0.00230 2.00357 A51 2.12309 -0.00261 0.00000 -0.00322 -0.00189 2.12120 A52 1.48365 0.01155 0.00000 0.03273 0.03335 1.51699 A53 2.14968 0.00325 0.00000 -0.04857 -0.05096 2.09872 A54 2.09763 0.00231 0.00000 -0.01184 -0.01104 2.08659 A55 1.73462 0.00046 0.00000 0.01832 0.01685 1.75147 A56 1.81040 -0.00499 0.00000 -0.01904 -0.01897 1.79143 A57 1.98558 0.00073 0.00000 0.05409 0.05562 2.04120 A58 1.22619 -0.00137 0.00000 -0.01988 -0.01681 1.20938 A59 1.96817 -0.00116 0.00000 0.00053 -0.00338 1.96479 A60 2.02847 -0.00680 0.00000 -0.01394 -0.01249 2.01598 A61 1.73684 0.00952 0.00000 0.03981 0.04190 1.77874 A62 2.02263 0.00428 0.00000 0.01073 0.01247 2.03510 A63 1.86819 -0.00238 0.00000 -0.02687 -0.02736 1.84083 A64 1.61690 -0.01024 0.00000 -0.03451 -0.03426 1.58264 A65 1.00789 -0.00083 0.00000 -0.00760 -0.00783 1.00006 A66 2.06694 -0.00061 0.00000 -0.00324 -0.00362 2.06332 A67 1.01718 0.00132 0.00000 -0.01228 -0.01245 1.00473 A68 1.93352 0.00365 0.00000 -0.00460 -0.00468 1.92884 A69 2.31421 -0.00502 0.00000 -0.00294 -0.00328 2.31092 A70 1.26898 -0.01124 0.00000 -0.01468 -0.01454 1.25444 A71 2.04673 -0.01095 0.00000 -0.03441 -0.03433 2.01240 A72 2.03530 0.00116 0.00000 0.00703 0.00705 2.04235 A73 2.46608 -0.00109 0.00000 -0.00214 -0.00264 2.46344 A74 1.47171 0.00022 0.00000 0.00064 0.00045 1.47216 A75 1.08514 -0.00014 0.00000 -0.00467 -0.00492 1.08022 A76 1.56353 -0.00334 0.00000 -0.01037 -0.01060 1.55293 A77 1.69118 -0.00202 0.00000 -0.00312 -0.00330 1.68788 A78 1.85456 0.00108 0.00000 0.00789 0.00761 1.86217 A79 1.86038 0.00102 0.00000 0.00572 0.00479 1.86516 A80 1.79219 0.00885 0.00000 0.02137 0.02162 1.81381 A81 1.55537 -0.01197 0.00000 -0.04037 -0.04015 1.51522 A82 1.83459 0.00562 0.00000 0.01500 0.01508 1.84967 A83 1.91772 -0.00125 0.00000 -0.00802 -0.00807 1.90965 A84 2.34429 0.00127 0.00000 0.00601 0.00598 2.35027 A85 2.02057 0.00021 0.00000 0.00251 0.00249 2.02306 A86 0.95497 -0.00135 0.00000 -0.00783 -0.00806 0.94691 A87 0.96685 -0.00005 0.00000 -0.01262 -0.01271 0.95415 A88 1.15526 -0.00083 0.00000 -0.00720 -0.00745 1.14782 A89 1.36174 -0.00199 0.00000 0.01597 0.01576 1.37751 A90 1.47119 0.00544 0.00000 -0.00173 -0.00145 1.46974 A91 1.39479 -0.00306 0.00000 0.02681 0.02669 1.42148 A92 1.60726 0.00372 0.00000 0.00472 0.00535 1.61261 A93 1.79407 -0.00204 0.00000 -0.00772 -0.00844 1.78562 D1 -1.11320 0.00494 0.00000 0.00457 0.00416 -1.10903 D2 0.23942 0.00938 0.00000 0.00520 0.00469 0.24411 D3 2.02417 0.00563 0.00000 -0.00688 -0.00694 2.01722 D4 0.87362 -0.00051 0.00000 -0.01381 -0.01555 0.85807 D5 2.22623 0.00393 0.00000 -0.01318 -0.01502 2.21121 D6 -2.27221 0.00018 0.00000 -0.02527 -0.02666 -2.29886 D7 -1.16558 0.00277 0.00000 -0.00177 -0.00227 -1.16784 D8 0.18704 0.00722 0.00000 -0.00114 -0.00174 0.18530 D9 1.97178 0.00347 0.00000 -0.01322 -0.01337 1.95841 D10 -3.09719 0.00221 0.00000 0.00630 0.00570 -3.09149 D11 -1.74458 0.00666 0.00000 0.00694 0.00623 -1.73835 D12 0.04017 0.00291 0.00000 -0.00515 -0.00541 0.03476 D13 0.99049 -0.00260 0.00000 0.00259 0.00295 0.99343 D14 -0.94065 -0.01026 0.00000 -0.02970 -0.02846 -0.96910 D15 3.12804 -0.00277 0.00000 -0.00792 -0.00776 3.12028 D16 -0.95406 -0.00140 0.00000 0.10993 0.11133 -0.84273 D17 2.55598 0.00544 0.00000 0.14224 0.14313 2.69911 D18 0.75723 0.00437 0.00000 0.14475 0.14507 0.90230 D19 -0.33307 -0.00150 0.00000 0.12311 0.12165 -0.21142 D20 0.86897 0.00624 0.00000 0.12488 0.12530 0.99427 D21 -1.90419 0.01308 0.00000 0.15720 0.15710 -1.74708 D22 2.58025 0.01201 0.00000 0.15971 0.15904 2.73930 D23 1.48995 0.00615 0.00000 0.13807 0.13562 1.62557 D24 0.53720 -0.00339 0.00000 0.15149 0.15250 0.68969 D25 -2.23596 0.00345 0.00000 0.18381 0.18430 -2.05166 D26 2.24848 0.00238 0.00000 0.18632 0.18624 2.43472 D27 1.15818 -0.00348 0.00000 0.16468 0.16281 1.32100 D28 1.32870 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-0.00997 -0.00979 3.05126 D120 2.36777 -0.00021 0.00000 0.01706 0.01689 2.38466 D121 1.58716 0.00122 0.00000 0.00620 0.00644 1.59360 D122 -1.76481 -0.00538 0.00000 -0.01158 -0.01164 -1.77645 D123 3.04990 -0.00137 0.00000 -0.00425 -0.00424 3.04566 D124 -0.11194 -0.01473 0.00000 -0.03663 -0.03651 -0.14845 D125 -0.80522 -0.00514 0.00000 -0.00960 -0.00983 -0.81505 D126 -1.58584 -0.00372 0.00000 -0.02045 -0.02028 -1.60612 D127 -1.31426 -0.00293 0.00000 -0.00810 -0.00732 -1.32158 D128 -0.05992 -0.00647 0.00000 -0.00672 -0.00621 -0.06613 D129 3.04118 0.00094 0.00000 0.01005 0.01054 3.05171 D130 1.97398 0.00292 0.00000 0.02327 0.02340 1.99738 D131 -3.05487 -0.00063 0.00000 0.02464 0.02451 -3.03035 D132 0.04623 0.00678 0.00000 0.04142 0.04126 0.08749 D133 0.12955 -0.00005 0.00000 -0.14166 -0.14212 -0.01257 D134 -2.26890 0.00727 0.00000 -0.13232 -0.13246 -2.40136 D135 2.90853 -0.00789 0.00000 -0.17156 -0.17122 2.73731 D136 0.51009 -0.00057 0.00000 -0.16222 -0.16156 0.34852 D137 -1.42008 -0.01274 0.00000 -0.18712 -0.18747 -1.60754 D138 2.46466 -0.00542 0.00000 -0.17778 -0.17781 2.28685 D139 0.08009 0.00319 0.00000 -0.01518 -0.01504 0.06505 D140 -1.15937 0.00531 0.00000 -0.00403 -0.00403 -1.16340 D141 1.26584 -0.01042 0.00000 -0.03890 -0.03851 1.22733 D142 0.02638 -0.00830 0.00000 -0.02775 -0.02750 -0.00113 D143 -1.85908 0.00066 0.00000 -0.01214 -0.01166 -1.87074 D144 -3.09855 0.00279 0.00000 -0.00099 -0.00065 -3.09920 D145 -0.27012 0.00380 0.00000 -0.00852 -0.00827 -0.27840 D146 -1.50959 0.00593 0.00000 0.00263 0.00273 -1.50685 D147 -0.77703 0.00095 0.00000 -0.00185 -0.00156 -0.77859 D148 -2.01650 0.00307 0.00000 0.00930 0.00945 -2.00705 D149 2.60312 0.00314 0.00000 -0.00358 -0.00353 2.59960 D150 -2.64081 0.00021 0.00000 0.01444 0.01446 -2.62635 D151 0.14115 -0.00817 0.00000 -0.02848 -0.02854 0.11261 D152 -1.05218 0.00943 0.00000 0.01643 0.01621 -1.03597 D153 2.12159 0.00351 0.00000 0.00296 0.00282 2.12440 D154 1.21594 -0.00935 0.00000 -0.02495 -0.02513 1.19081 D155 0.02261 0.00825 0.00000 0.01996 0.01962 0.04223 D156 -3.08681 0.00232 0.00000 0.00649 0.00623 -3.08058 D157 -0.86408 0.00364 0.00000 -0.00116 -0.00093 -0.86501 D158 -3.04478 0.00388 0.00000 0.00995 0.00984 -3.03494 D159 -2.79521 -0.00403 0.00000 -0.03345 -0.03233 -2.82755 D160 1.30727 -0.00378 0.00000 -0.02234 -0.02156 1.28571 D161 1.27347 0.00347 0.00000 -0.01166 -0.01164 1.26184 D162 -0.90722 0.00371 0.00000 -0.00055 -0.00086 -0.90809 D163 0.73904 -0.00163 0.00000 0.01872 0.01861 0.75765 D164 3.00251 -0.00441 0.00000 0.01867 0.01868 3.02118 D165 2.71737 0.00523 0.00000 0.01128 0.01068 2.72805 D166 -1.30234 0.00245 0.00000 0.01124 0.01074 -1.29160 D167 -1.34299 0.00324 0.00000 0.02183 0.02173 -1.32126 D168 0.92048 0.00046 0.00000 0.02178 0.02180 0.94227 D169 -1.95326 0.00477 0.00000 0.00523 0.00543 -1.94783 D170 1.16809 -0.00859 0.00000 -0.02715 -0.02684 1.14125 D171 1.73590 -0.00302 0.00000 -0.00208 -0.00242 1.73348 D172 -1.44619 0.00439 0.00000 0.01470 0.01433 -1.43187 D173 1.98321 0.00938 0.00000 -0.09988 -0.09973 1.88348 D174 -1.52099 0.00154 0.00000 -0.12978 -0.12883 -1.64982 D175 0.43358 -0.00331 0.00000 -0.14534 -0.14508 0.28851 Item Value Threshold Converged? Maximum Force 0.087992 0.000450 NO RMS Force 0.008858 0.000300 NO Maximum Displacement 0.271301 0.001800 NO RMS Displacement 0.041059 0.001200 NO Predicted change in Energy=-3.240703D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642734 0.715240 2.562827 2 6 0 -0.958840 2.004496 2.482211 3 6 0 0.414615 1.963939 2.402432 4 6 0 1.065489 0.633291 2.372330 5 6 0 0.393529 0.004833 0.700685 6 6 0 -1.069889 -0.027855 0.690521 7 6 0 -0.979562 -0.105246 3.628562 8 6 0 0.523631 -0.154278 3.544365 9 6 0 0.740692 1.350797 0.368475 10 8 0 -0.418252 2.110989 0.112417 11 6 0 -1.529670 1.233577 0.282691 12 8 0 -2.632734 1.710544 0.033186 13 1 0 -1.705203 -0.910019 0.795197 14 1 0 1.077290 -0.832018 0.866341 15 8 0 1.814833 1.939257 0.318954 16 1 0 -2.745177 0.724265 2.578502 17 1 0 -1.520958 -0.904834 4.161625 18 1 0 0.998460 -1.140741 3.716904 19 1 0 2.163236 0.634126 2.196927 20 1 0 1.020173 2.879071 2.297871 21 1 0 -1.518987 2.946770 2.471441 22 1 0 -1.117308 0.794242 4.320281 23 1 0 0.836621 0.490814 4.425123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461641 0.000000 3 C 2.411983 1.376367 0.000000 4 C 2.716151 2.447486 1.481610 0.000000 5 C 2.849319 3.000232 2.595088 1.908111 0.000000 6 C 2.094247 2.711630 3.016892 2.797398 1.463819 7 C 1.499595 2.401158 2.780044 2.511132 3.235731 8 C 2.532314 2.825985 2.408886 1.512461 2.851097 9 C 3.301489 2.789912 2.149244 2.153077 1.429162 10 O 3.074407 2.433002 2.441200 3.080955 2.332583 11 C 2.341042 2.399595 2.967655 3.385527 2.320179 12 O 2.893063 2.980949 3.868317 4.506543 3.537411 13 H 2.402058 3.449272 3.916180 3.542018 2.291411 14 H 3.559579 3.847424 3.258234 2.101255 1.093293 15 O 4.299762 3.518124 2.510399 2.546255 2.430601 16 H 1.102591 2.199833 3.398834 3.817323 3.727633 17 H 2.279391 3.405967 3.882146 3.501016 4.058430 18 H 3.428187 3.904870 3.421659 2.227007 3.282660 19 H 3.824378 3.421500 2.206425 1.111672 2.401377 20 H 3.441430 2.171487 1.102316 2.247471 3.347377 21 H 2.236827 1.096249 2.170147 3.470091 3.930431 22 H 1.836017 2.206429 2.719030 2.930021 4.000909 23 H 3.108973 3.047921 2.537609 2.070419 3.782055 6 7 8 9 10 6 C 0.000000 7 C 2.940447 0.000000 8 C 3.271041 1.506347 0.000000 9 C 2.298391 3.963268 3.521170 0.000000 10 O 2.309435 4.194048 4.218630 1.409471 0.000000 11 C 1.403188 3.645534 4.096426 2.275005 1.426217 12 O 2.428293 4.353941 5.076276 3.409082 2.251792 13 H 1.092151 3.033508 3.618946 3.357944 3.353941 14 H 2.299559 3.519759 2.817389 2.264034 3.386198 15 O 3.511298 4.789795 4.056274 1.225772 2.249181 16 H 2.633770 2.215426 3.519919 4.174690 3.663216 17 H 3.608478 1.102999 2.263777 4.958923 5.167904 18 H 3.830872 2.234418 1.108306 4.181648 5.056990 19 H 3.627751 3.531774 2.263951 2.424971 3.631857 20 H 3.924558 3.830904 3.316852 2.477156 2.726761 21 H 3.495963 3.308279 3.865223 3.475017 2.734070 22 H 3.721996 1.143035 2.048028 4.402123 4.464148 23 H 4.225050 2.070825 1.135712 4.147910 4.774840 11 12 13 14 15 11 C 0.000000 12 O 1.227395 0.000000 13 H 2.210991 2.882417 0.000000 14 H 3.376918 4.574172 2.784495 0.000000 15 O 3.418333 4.462603 4.553662 2.919515 0.000000 16 H 2.647188 2.732036 2.632984 4.468195 5.232155 17 H 4.429335 5.012011 3.371470 4.197034 5.829449 18 H 4.880845 5.906368 3.987405 2.868316 4.658210 19 H 4.202523 5.370455 4.394776 2.258167 2.313338 20 H 3.642843 4.453985 4.903357 3.978030 2.330418 21 H 2.779527 2.951910 4.209429 4.857596 4.094220 22 H 4.082303 4.638460 3.959337 4.403486 5.091083 23 H 4.828124 5.728287 4.647533 3.804305 4.462679 16 17 18 19 20 16 H 0.000000 17 H 2.580495 0.000000 18 H 4.334631 2.569221 0.000000 19 H 4.924047 4.449912 2.610974 0.000000 20 H 4.347390 4.924313 4.262982 2.521222 0.000000 21 H 2.540577 4.206136 4.959483 4.356886 2.545986 22 H 2.385089 1.753558 2.929966 3.911041 3.606311 23 H 4.036556 2.752353 1.785984 2.597171 3.203539 21 22 23 21 H 0.000000 22 H 2.865822 0.000000 23 H 3.923963 1.980126 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 -0.709417 -1.519968 -0.203059 2 6 0 -0.289366 -0.658588 -1.306677 3 6 0 -0.559938 0.684108 -1.171233 4 6 0 -1.214279 1.133832 0.079668 5 6 0 0.179096 0.720843 1.316127 6 6 0 0.521769 -0.701854 1.280430 7 6 0 -2.136885 -1.201176 0.127838 8 6 0 -2.437619 0.267086 0.278987 9 6 0 0.924567 1.312796 0.250121 10 8 0 1.727238 0.345656 -0.387819 11 6 0 1.491976 -0.890048 0.284329 12 8 0 2.163450 -1.844215 -0.096704 13 1 0 0.230061 -1.463363 2.006932 14 1 0 -0.461181 1.233780 2.038782 15 8 0 0.947111 2.447875 -0.212052 16 1 0 -0.458646 -2.591560 -0.270228 17 1 0 -2.798202 -1.943889 0.604960 18 1 0 -3.093762 0.554817 1.124582 19 1 0 -1.318324 2.233576 0.204380 20 1 0 -0.248231 1.421373 -1.929112 21 1 0 0.225965 -1.067064 -2.183799 22 1 0 -2.361783 -1.343535 -0.983775 23 1 0 -3.037718 0.489152 -0.659314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2779764 1.0749727 0.7687108 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 485.7758918717 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=895364. SCF Done: E(RAM1) = 0.740648414510E-01 A.U. after 13 cycles Convg = 0.7757D-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 0.013432119 -0.011679052 -0.010148382 2 6 0.017315144 -0.000560425 0.017523118 3 6 -0.014876401 0.009910413 0.049472664 4 6 -0.027592529 -0.003676530 0.037769001 5 6 -0.005939967 -0.035889046 0.071892144 6 6 0.009611867 -0.054044907 0.070608257 7 6 -0.007277935 0.034502461 0.010491796 8 6 0.013215757 0.002417545 -0.002206806 9 6 0.019377051 0.042632790 -0.103436993 10 8 -0.005395426 0.002370245 -0.025459003 11 6 -0.027131618 0.056067132 -0.063166941 12 8 -0.000049949 0.005366062 -0.001218125 13 1 0.003895545 -0.004432065 -0.010318443 14 1 -0.003162143 -0.011654342 -0.026539934 15 8 0.015887631 0.013426310 -0.023238682 16 1 0.000293612 -0.004214777 -0.008772051 17 1 0.001350114 -0.014409956 -0.016048463 18 1 -0.003421452 -0.006030496 -0.008682421 19 1 -0.002519835 -0.004251877 0.005024059 20 1 -0.000582616 -0.000450251 0.003143561 21 1 -0.001709470 -0.000545911 -0.003241261 22 1 -0.003873178 -0.008097869 0.031884824 23 1 0.009153680 -0.006755452 0.004668080 ------------------------------------------------------------------- Cartesian Forces: Max 0.103436993 RMS 0.026229663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053566192 RMS 0.006046366 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 --- 0.00315 0.01089 0.01591 0.02007 0.02281 Eigenvalues --- 0.02896 0.02982 0.03181 0.03301 0.03369 Eigenvalues --- 0.03448 0.03740 0.03828 0.04070 0.04341 Eigenvalues --- 0.04520 0.04614 0.04893 0.05177 0.05353 Eigenvalues --- 0.05614 0.05781 0.05910 0.06418 0.06781 Eigenvalues --- 0.07025 0.07360 0.07489 0.07680 0.07833 Eigenvalues --- 0.08030 0.08544 0.09114 0.09594 0.09682 Eigenvalues --- 0.10584 0.11073 0.12211 0.12569 0.13895 Eigenvalues --- 0.17090 0.19860 0.21013 0.22201 0.22681 Eigenvalues --- 0.24757 0.25577 0.26757 0.27048 0.27486 Eigenvalues --- 0.28131 0.30218 0.33706 0.33716 0.34630 Eigenvalues --- 0.35021 0.35964 0.37230 0.37323 0.42217 Eigenvalues --- 0.69890 0.87270 1.024921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D134 D136 D173 D138 D174 1 0.19064 0.18326 0.17654 0.17385 0.16916 D27 D24 D25 D175 D26 1 -0.16870 -0.16421 -0.16053 0.15976 -0.15908 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04232 0.00611 -0.00636 0.00315 2 R2 0.02658 0.05494 -0.01477 0.01089 3 R3 0.04367 0.01748 0.01825 0.01591 4 R4 -0.11730 -0.00237 -0.00494 0.02007 5 R5 0.00777 0.03271 0.00315 0.02281 6 R6 -0.00170 -0.00131 0.00295 0.02896 7 R7 0.03746 0.00814 -0.00949 0.02982 8 R8 -0.09208 -0.03497 -0.02033 0.03181 9 R9 -0.08238 -0.02703 -0.02545 0.03301 10 R10 0.00206 -0.00035 -0.00104 0.03369 11 R11 -0.04705 0.00810 0.00046 0.03448 12 R12 -0.09454 -0.02476 0.00485 0.03740 13 R13 -0.10205 -0.01403 0.01287 0.03828 14 R14 -0.07662 -0.04358 -0.00977 0.04070 15 R15 -0.00138 0.00158 -0.02063 0.04341 16 R16 0.00238 -0.04238 -0.01897 0.04520 17 R17 0.01528 0.01680 -0.01413 0.04614 18 R18 -0.12578 -0.02097 -0.00159 0.04893 19 R19 -0.02251 -0.02716 0.00045 0.05177 20 R20 -0.11832 -0.00701 0.00514 0.05353 21 R21 -0.00674 0.00218 -0.00782 0.05614 22 R22 0.19906 0.00269 -0.02221 0.05781 23 R23 -0.27225 -0.01149 0.00253 0.05910 24 R24 -0.00182 0.00345 0.00929 0.06418 25 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282 D148 -0.01519 0.00712 0.000001000.00000 283 D149 0.00469 -0.00180 0.000001000.00000 284 D150 0.00169 -0.02175 0.000001000.00000 285 D151 0.01538 0.02025 0.000001000.00000 286 D152 -0.05204 -0.00325 0.000001000.00000 287 D153 -0.01725 0.00485 0.000001000.00000 288 D154 0.01451 0.01362 0.000001000.00000 289 D155 -0.05291 -0.00988 0.000001000.00000 290 D156 -0.01813 -0.00177 0.000001000.00000 291 D157 0.01290 -0.00916 0.000001000.00000 292 D158 0.00819 -0.01861 0.000001000.00000 293 D159 0.02277 0.01743 0.000001000.00000 294 D160 0.01807 0.00797 0.000001000.00000 295 D161 -0.00140 0.00123 0.000001000.00000 296 D162 -0.00611 -0.00823 0.000001000.00000 297 D163 -0.02001 -0.01565 0.000001000.00000 298 D164 0.00105 -0.02203 0.000001000.00000 299 D165 -0.01121 -0.00115 0.000001000.00000 300 D166 0.00985 -0.00753 0.000001000.00000 301 D167 -0.03250 -0.00273 0.000001000.00000 302 D168 -0.01144 -0.00911 0.000001000.00000 303 D169 -0.00716 0.00037 0.000001000.00000 304 D170 0.06824 -0.00706 0.000001000.00000 305 D171 0.01141 0.01041 0.000001000.00000 306 D172 -0.03225 0.00004 0.000001000.00000 307 D173 -0.16675 0.17654 0.000001000.00000 308 D174 -0.08208 0.16916 0.000001000.00000 309 D175 -0.05766 0.15976 0.000001000.00000 RFO step: Lambda0=8.124260261D-03 Lambda=-5.82501137D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.03361677 RMS(Int)= 0.00204741 Iteration 2 RMS(Cart)= 0.00172203 RMS(Int)= 0.00093881 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00093878 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76210 0.00979 0.00000 0.00725 0.00558 2.76768 R2 3.95755 -0.00738 0.00000 -0.01685 -0.01766 3.93990 R3 2.83382 -0.00321 0.00000 0.00788 0.00759 2.84141 R4 4.42393 0.01975 0.00000 0.05406 0.05383 4.47776 R5 4.53923 -0.00178 0.00000 -0.00695 -0.00682 4.53241 R6 2.08360 -0.00045 0.00000 -0.00162 -0.00162 2.08197 R7 2.60096 -0.00544 0.00000 -0.00116 -0.00263 2.59833 R8 4.59771 0.01198 0.00000 0.04004 0.03973 4.63744 R9 4.53458 0.00964 0.00000 0.01926 0.02014 4.55472 R10 2.07161 0.00044 0.00000 0.00066 0.00066 2.07227 R11 2.79984 0.00897 0.00000 0.01145 0.01070 2.81054 R12 4.06148 0.01265 0.00000 0.04742 0.04732 4.10880 R13 4.61320 0.01442 0.00000 0.06145 0.06143 4.67463 R14 4.74397 0.01245 0.00000 0.02483 0.02455 4.76851 R15 2.08308 -0.00012 0.00000 0.00120 0.00121 2.08428 R16 3.60581 -0.00373 0.00000 -0.06984 -0.07045 3.53536 R17 2.85814 -0.00459 0.00000 0.00054 0.00214 2.86028 R18 4.06873 0.01903 0.00000 0.05628 0.05638 4.12510 R19 3.97080 0.00361 0.00000 -0.02203 -0.02217 3.94863 R20 4.81173 0.01981 0.00000 0.07004 0.07030 4.88203 R21 2.10076 -0.00049 0.00000 0.00161 0.00154 2.10230 R22 2.76622 -0.00867 0.00000 -0.00653 -0.00603 2.76019 R23 2.70073 0.04098 0.00000 0.03558 0.03633 2.73705 R24 2.06602 -0.00386 0.00000 0.00427 0.00463 2.07065 R25 2.65164 0.05357 0.00000 0.05488 0.05507 2.70671 R26 2.06387 -0.00363 0.00000 -0.00002 0.00009 2.06396 R27 2.84658 0.00210 0.00000 -0.00168 -0.00418 2.84241 R28 2.08437 0.00203 0.00000 -0.00030 -0.00030 2.08407 R29 2.16002 0.00381 0.00000 0.00177 0.00256 2.16258 R30 3.91329 0.00215 0.00000 0.01758 0.01665 3.92994 R31 2.09440 0.00255 0.00000 0.00173 0.00173 2.09613 R32 2.14618 0.00146 0.00000 0.00460 0.01014 2.15632 R33 2.66351 0.00516 0.00000 -0.00476 -0.00439 2.65913 R34 2.31637 0.00137 0.00000 -0.00202 -0.00159 2.31478 R35 4.58253 0.00555 0.00000 0.02478 0.02498 4.60751 R36 4.68115 0.00293 0.00000 0.01345 0.01366 4.69480 R37 2.69516 0.00191 0.00000 -0.00293 -0.00229 2.69287 R38 2.31944 0.00238 0.00000 -0.00226 -0.00226 2.31718 R39 4.37158 0.00875 0.00000 0.05632 0.05671 4.42829 R40 4.40385 0.00388 0.00000 -0.01755 -0.01748 4.38637 R41 3.46957 0.01656 0.00000 0.12255 0.12127 3.59084 A1 1.70690 0.00531 0.00000 -0.01119 -0.01066 1.69624 A2 1.89113 0.00326 0.00000 -0.01568 -0.01555 1.87559 A3 2.17535 0.00443 0.00000 -0.00953 -0.00909 2.16626 A4 2.05036 -0.00142 0.00000 0.01934 0.01873 2.06909 A5 1.89680 -0.00537 0.00000 0.02007 0.01823 1.91503 A6 1.86409 -0.00178 0.00000 -0.01858 -0.01821 1.84589 A7 2.48484 0.00554 0.00000 0.02458 0.02250 2.50734 A8 1.73582 -0.00559 0.00000 0.01750 0.01608 1.75190 A9 2.02256 0.00001 0.00000 0.00462 0.00587 2.02842 A10 0.96955 0.00997 0.00000 0.00971 0.00959 0.97914 A11 1.63116 -0.00469 0.00000 -0.01865 -0.01828 1.61287 A12 1.56079 -0.00179 0.00000 -0.01547 -0.01513 1.54566 A13 2.03098 -0.00221 0.00000 -0.00861 -0.00906 2.02191 A14 1.76837 0.00150 0.00000 0.00949 0.00939 1.77776 A15 2.11722 0.00235 0.00000 0.00314 0.00331 2.12053 A16 1.74648 0.00221 0.00000 0.00335 0.00363 1.75011 A17 2.13488 -0.00014 0.00000 0.00563 0.00586 2.14074 A18 1.63719 -0.00398 0.00000 -0.00974 -0.00959 1.62759 A19 1.71690 -0.00505 0.00000 -0.00752 -0.00737 1.70953 A20 2.05558 -0.00219 0.00000 0.00066 0.00065 2.05623 A21 1.78714 -0.00012 0.00000 -0.00369 -0.00376 1.78338 A22 2.22054 -0.00085 0.00000 -0.01450 -0.01470 2.20584 A23 2.12848 0.00210 0.00000 0.00215 0.00186 2.13034 A24 1.75678 0.00102 0.00000 -0.00973 -0.00953 1.74725 A25 2.09710 -0.00005 0.00000 -0.00380 -0.00360 2.09350 A26 0.94264 -0.00137 0.00000 -0.01122 -0.01100 0.93164 A27 1.61925 -0.00336 0.00000 0.00067 0.00065 1.61990 A28 1.73037 0.00554 0.00000 0.00757 0.00743 1.73780 A29 1.86976 0.00294 0.00000 0.01013 0.00988 1.87965 A30 2.26963 0.00394 0.00000 0.01173 0.01156 2.28119 A31 2.02231 -0.00424 0.00000 -0.01922 -0.01937 2.00295 A32 1.96191 -0.00508 0.00000 -0.00068 -0.00095 1.96096 A33 1.12195 0.00673 0.00000 0.00234 0.00207 1.12402 A34 1.78213 -0.00206 0.00000 -0.00408 -0.00413 1.77800 A35 2.56936 0.00375 0.00000 0.00838 0.00750 2.57687 A36 1.76632 -0.00468 0.00000 -0.00125 -0.00150 1.76482 A37 3.06984 0.00179 0.00000 -0.00107 -0.00193 3.06791 A38 2.06739 0.00268 0.00000 0.00587 0.00655 2.07394 A39 1.12209 0.00657 0.00000 0.00612 0.00594 1.12803 A40 1.34697 0.00555 0.00000 0.00509 0.00515 1.35212 A41 1.45241 -0.00070 0.00000 -0.00711 -0.00691 1.44550 A42 1.94497 -0.00092 0.00000 -0.01483 -0.01537 1.92960 A43 1.83616 -0.00018 0.00000 0.00307 0.00315 1.83931 A44 2.22585 -0.00029 0.00000 -0.00951 -0.00967 2.21618 A45 2.21953 0.00015 0.00000 0.00365 0.00260 2.22213 A46 1.83312 0.00202 0.00000 0.01882 0.01811 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0.00000 0.04350 0.04210 -1.56545 D138 2.28685 -0.00381 0.00000 0.10742 0.10725 2.39410 D139 0.06505 0.00253 0.00000 0.02919 0.02909 0.09414 D140 -1.16340 0.00378 0.00000 0.03578 0.03552 -1.12788 D141 1.22733 -0.00778 0.00000 -0.02474 -0.02424 1.20309 D142 -0.00113 -0.00653 0.00000 -0.01815 -0.01781 -0.01894 D143 -1.87074 0.00081 0.00000 0.01909 0.01955 -1.85120 D144 -3.09920 0.00206 0.00000 0.02569 0.02598 -3.07322 D145 -0.27840 0.00383 0.00000 0.04138 0.04139 -0.23701 D146 -1.50685 0.00508 0.00000 0.04797 0.04782 -1.45903 D147 -0.77859 0.00172 0.00000 0.01750 0.01781 -0.76078 D148 -2.00705 0.00296 0.00000 0.02410 0.02424 -1.98281 D149 2.59960 0.00128 0.00000 -0.00791 -0.00823 2.59136 D150 -2.62635 -0.00023 0.00000 -0.02478 -0.02525 -2.65160 D151 0.11261 -0.00531 0.00000 0.00144 0.00147 0.11407 D152 -1.03597 0.00730 0.00000 0.02895 0.02895 -1.00702 D153 2.12440 0.00281 0.00000 0.01747 0.01744 2.14184 D154 1.19081 -0.00572 0.00000 -0.00348 -0.00383 1.18698 D155 0.04223 0.00689 0.00000 0.02404 0.02365 0.06588 D156 -3.08058 0.00240 0.00000 0.01256 0.01214 -3.06844 D157 -0.86501 0.00263 0.00000 -0.00985 -0.00985 -0.87486 D158 -3.03494 0.00169 0.00000 -0.01668 -0.01647 -3.05140 D159 -2.82755 -0.00163 0.00000 0.00626 0.00661 -2.82093 D160 1.28571 -0.00257 0.00000 -0.00057 -0.00001 1.28570 D161 1.26184 0.00278 0.00000 0.00004 -0.00006 1.26178 D162 -0.90809 0.00184 0.00000 -0.00679 -0.00668 -0.91477 D163 0.75765 -0.00094 0.00000 -0.00486 -0.00522 0.75243 D164 3.02118 -0.00252 0.00000 -0.01899 -0.01857 3.00262 D165 2.72805 0.00349 0.00000 0.01032 0.00956 2.73761 D166 -1.29160 0.00191 0.00000 -0.00381 -0.00379 -1.29539 D167 -1.32126 0.00236 0.00000 0.01434 0.01422 -1.30704 D168 0.94227 0.00078 0.00000 0.00022 0.00087 0.94314 D169 -1.94783 0.00358 0.00000 0.01189 0.01160 -1.93623 D170 1.14125 -0.00660 0.00000 -0.04123 -0.04165 1.09959 D171 1.73348 -0.00283 0.00000 0.00443 0.00379 1.73727 D172 -1.43187 0.00284 0.00000 0.01875 0.01826 -1.41360 D173 1.88348 0.00697 0.00000 0.17038 0.16957 2.05306 D174 -1.64982 -0.00057 0.00000 0.10705 0.10753 -1.54229 D175 0.28851 -0.00349 0.00000 0.09566 0.09574 0.38425 Item Value Threshold Converged? Maximum Force 0.053566 0.000450 NO RMS Force 0.006046 0.000300 NO Maximum Displacement 0.249371 0.001800 NO RMS Displacement 0.033718 0.001200 NO Predicted change in Energy=-2.281847D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650252 0.714853 2.569992 2 6 0 -0.973441 2.009923 2.471199 3 6 0 0.399435 1.965656 2.409451 4 6 0 1.049705 0.628562 2.373254 5 6 0 0.415467 0.018887 0.722178 6 6 0 -1.044061 -0.037870 0.722627 7 6 0 -0.986160 -0.058160 3.675559 8 6 0 0.506279 -0.178859 3.532446 9 6 0 0.747069 1.377497 0.345297 10 8 0 -0.424446 2.111005 0.081505 11 6 0 -1.528648 1.228084 0.259912 12 8 0 -2.631747 1.690428 -0.010230 13 1 0 -1.655169 -0.936628 0.830698 14 1 0 1.107655 -0.818157 0.866685 15 8 0 1.805299 1.993643 0.314157 16 1 0 -2.751681 0.693839 2.554881 17 1 0 -1.548977 -0.821173 4.238861 18 1 0 0.916983 -1.207909 3.584943 19 1 0 2.148836 0.649450 2.202652 20 1 0 1.010623 2.878123 2.307648 21 1 0 -1.536889 2.950344 2.445459 22 1 0 -1.060304 0.847330 4.371417 23 1 0 0.893680 0.362392 4.459280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464595 0.000000 3 C 2.406553 1.374977 0.000000 4 C 2.708490 2.451708 1.487273 0.000000 5 C 2.857618 2.992050 2.576249 1.870832 0.000000 6 C 2.084903 2.693686 2.990514 2.748191 1.460630 7 C 1.503611 2.393243 2.760206 2.512436 3.270009 8 C 2.525008 2.847206 2.423113 1.513594 2.818680 9 C 3.336992 2.807058 2.174284 2.182911 1.448386 10 O 3.105544 2.454027 2.473709 3.102075 2.343689 11 C 2.369527 2.410252 2.980274 3.387262 2.335686 12 O 2.927904 3.001590 3.888273 4.512387 3.551898 13 H 2.398449 3.440662 3.890644 3.485059 2.283049 14 H 3.585726 3.860500 3.260570 2.089523 1.095741 15 O 4.320293 3.517739 2.523389 2.583457 2.449036 16 H 1.101733 2.213869 3.401206 3.806282 3.720912 17 H 2.270409 3.386883 3.861278 3.512174 4.114826 18 H 3.364199 3.894685 3.423616 2.204184 3.154674 19 H 3.817367 3.416375 2.198992 1.112489 2.365161 20 H 3.439305 2.171873 1.102955 2.250857 3.323125 21 H 2.241825 1.096598 2.172616 3.476543 3.921076 22 H 1.900190 2.229349 2.689016 2.914216 4.022582 23 H 3.188295 3.186372 2.648874 2.108719 3.783201 6 7 8 9 10 6 C 0.000000 7 C 2.953570 0.000000 8 C 3.212245 1.504136 0.000000 9 C 2.313825 4.019433 3.555016 0.000000 10 O 2.326504 4.235331 4.244846 1.407149 0.000000 11 C 1.432329 3.689900 4.102425 2.282215 1.425006 12 O 2.458625 4.398927 5.088417 3.411851 2.248883 13 H 1.092199 3.051641 3.541964 3.370688 3.371058 14 H 2.293356 3.584890 2.806535 2.285337 3.397622 15 O 3.523172 4.827128 4.094460 1.224931 2.244919 16 H 2.609314 2.222270 3.511629 4.194151 3.679941 17 H 3.637638 1.102841 2.266201 5.026511 5.210167 18 H 3.661630 2.225328 1.109223 4.148312 5.008861 19 H 3.585732 3.535304 2.269899 2.438190 3.641042 20 H 3.903464 3.805271 3.331611 2.484383 2.757463 21 H 3.484315 3.296596 3.892042 3.478648 2.744138 22 H 3.754666 1.144389 2.052101 4.444920 4.517138 23 H 4.228194 2.079635 1.141075 4.239904 4.894897 11 12 13 14 15 11 C 0.000000 12 O 1.226200 0.000000 13 H 2.242271 2.926138 0.000000 14 H 3.391956 4.587494 2.765597 0.000000 15 O 3.421144 4.459208 4.563785 2.949274 0.000000 16 H 2.654827 2.754517 2.614109 4.475557 5.241793 17 H 4.475700 5.053246 3.411771 4.292933 5.880277 18 H 4.792806 5.824011 3.778283 2.752669 4.662304 19 H 4.199160 5.369772 4.343772 2.241147 2.343349 20 H 3.655646 4.477727 4.882638 3.968410 2.321168 21 H 2.782600 2.969261 4.210700 4.867005 4.077737 22 H 4.155573 4.730653 4.009122 4.444890 5.097752 23 H 4.924610 5.845411 4.620680 3.787641 4.546875 16 17 18 19 20 16 H 0.000000 17 H 2.564673 0.000000 18 H 4.258728 2.580335 0.000000 19 H 4.913360 4.470202 2.622589 0.000000 20 H 4.357425 4.895500 4.282045 2.504703 0.000000 21 H 2.565055 4.176215 4.960945 4.351740 2.552259 22 H 2.486789 1.743637 2.958414 3.878310 3.559776 23 H 4.126166 2.723230 1.797457 2.598113 3.312416 21 22 23 21 H 0.000000 22 H 2.891214 0.000000 23 H 4.081744 2.015177 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 -0.774395 -1.500097 -0.209080 2 6 0 -0.304492 -0.652437 -1.307124 3 6 0 -0.543988 0.694497 -1.169377 4 6 0 -1.177771 1.161145 0.092582 5 6 0 0.182327 0.728557 1.302134 6 6 0 0.453689 -0.706427 1.277096 7 6 0 -2.206021 -1.131076 0.064993 8 6 0 -2.427478 0.335968 0.312311 9 6 0 0.995908 1.291989 0.244565 10 8 0 1.761562 0.285074 -0.371849 11 6 0 1.471607 -0.939489 0.296742 12 8 0 2.120646 -1.913992 -0.067477 13 1 0 0.120793 -1.439399 2.015221 14 1 0 -0.421401 1.272439 2.037221 15 8 0 1.056751 2.412763 -0.245966 16 1 0 -0.547072 -2.577641 -0.241309 17 1 0 -2.901325 -1.872815 0.492350 18 1 0 -2.968976 0.594300 1.245275 19 1 0 -1.238654 2.266526 0.202385 20 1 0 -0.211227 1.428328 -1.922552 21 1 0 0.208443 -1.076109 -2.178862 22 1 0 -2.450887 -1.197726 -1.050903 23 1 0 -3.117680 0.635560 -0.545545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2792515 1.0617174 0.7617213 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 484.7758960144 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=895364. SCF Done: E(RAM1) = 0.489618468604E-01 A.U. after 14 cycles Convg = 0.4778D-08 -V/T = 1.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015541946 -0.011955028 -0.011386544 2 6 0.017386219 -0.001189316 0.016964565 3 6 -0.015133034 0.008103985 0.044977696 4 6 -0.031002124 0.000727416 0.028831317 5 6 0.005315028 -0.018280363 0.075481418 6 6 -0.005831543 -0.025087250 0.063883893 7 6 -0.007745914 0.035425757 0.006705159 8 6 0.017199786 -0.000828230 0.000353180 9 6 0.012677358 0.028892618 -0.090841807 10 8 -0.005776428 -0.000318170 -0.023827565 11 6 -0.015227461 0.030528522 -0.051637701 12 8 0.002037971 0.002282877 -0.000043990 13 1 0.003070924 -0.002847139 -0.011034604 14 1 -0.003651969 -0.010269629 -0.027733139 15 8 0.013280805 0.009783469 -0.022028632 16 1 0.001076338 -0.002870373 -0.007359354 17 1 0.001151954 -0.015901976 -0.014669035 18 1 -0.003393854 -0.005118112 -0.006156368 19 1 -0.002200799 -0.004782455 0.006620175 20 1 -0.001006252 -0.001078670 0.003658316 21 1 -0.001273528 -0.001017317 -0.002860253 22 1 -0.003590967 -0.006627013 0.024472540 23 1 0.007095545 -0.007573601 -0.002369267 ------------------------------------------------------------------- Cartesian Forces: Max 0.090841807 RMS 0.022401454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032282169 RMS 0.004575846 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 --- 0.00167 0.01090 0.01620 0.02041 0.02273 Eigenvalues --- 0.02907 0.02945 0.03052 0.03208 0.03333 Eigenvalues --- 0.03452 0.03724 0.03783 0.03988 0.04255 Eigenvalues --- 0.04494 0.04532 0.04876 0.05138 0.05381 Eigenvalues --- 0.05568 0.05740 0.05879 0.06468 0.06792 Eigenvalues --- 0.06996 0.07338 0.07633 0.07719 0.07804 Eigenvalues --- 0.07990 0.08573 0.09067 0.09352 0.09652 Eigenvalues --- 0.10681 0.11104 0.12197 0.12601 0.13550 Eigenvalues --- 0.17057 0.19597 0.21003 0.22288 0.22648 Eigenvalues --- 0.24785 0.25564 0.26824 0.27033 0.27414 Eigenvalues --- 0.28139 0.30179 0.33706 0.33716 0.34602 Eigenvalues --- 0.34890 0.35964 0.37230 0.37317 0.42130 Eigenvalues --- 0.69995 0.87026 1.023921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D27 D134 D136 D24 D26 1 0.18994 -0.17857 -0.16708 0.16406 0.16318 D23 D173 D25 D31 D138 1 0.16173 -0.15846 0.15813 0.15624 -0.15281 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03245 -0.00661 -0.00944 0.00167 2 R2 0.02919 0.02943 -0.01670 0.01090 3 R3 0.03364 -0.00010 0.02148 0.01620 4 R4 -0.10850 -0.00983 -0.00403 0.02041 5 R5 0.00864 0.01052 0.00229 0.02273 6 R6 -0.00094 0.00355 0.01178 0.02907 7 R7 0.03401 0.00683 -0.02302 0.02945 8 R8 -0.08180 -0.00035 0.02798 0.03052 9 R9 -0.07289 -0.00248 -0.01009 0.03208 10 R10 0.00147 0.00156 0.00041 0.03333 11 R11 -0.03846 -0.01415 0.00058 0.03452 12 R12 -0.08811 -0.00922 0.00419 0.03724 13 R13 -0.09703 -0.03214 0.00693 0.03783 14 R14 -0.06623 -0.00074 0.00855 0.03988 15 R15 -0.00102 -0.00025 -0.02041 0.04255 16 R16 0.02639 0.10725 0.01014 0.04494 17 R17 0.00772 -0.00096 -0.00571 0.04532 18 R18 -0.11668 -0.00937 -0.00073 0.04876 19 R19 -0.01095 0.03405 -0.00088 0.05138 20 R20 -0.11246 -0.03978 0.00493 0.05381 21 R21 -0.00499 -0.00216 -0.00172 0.05568 22 R22 0.18367 -0.00876 -0.01542 0.05740 23 R23 -0.25516 -0.01719 0.00259 0.05879 24 R24 -0.00329 -0.00195 0.00678 0.06468 25 R25 -0.28217 -0.01161 0.00473 0.06792 26 R26 -0.00393 0.00280 -0.00201 0.06996 27 R27 -0.01918 0.00143 0.01485 0.07338 28 R28 -0.01565 -0.00264 0.00577 0.07633 29 R29 -0.03618 0.00064 0.00342 0.07719 30 R30 0.17007 -0.01426 0.00081 0.07804 31 R31 -0.01869 -0.00468 -0.00056 0.07990 32 R32 -0.02697 0.00347 0.00815 0.08573 33 R33 0.00249 0.00131 0.01249 0.09067 34 R34 -0.00038 -0.00052 -0.00874 0.09352 35 R35 -0.03990 -0.01946 0.00141 0.09652 36 R36 -0.03150 0.00215 0.00588 0.10681 37 R37 -0.00718 0.00353 0.00004 0.11104 38 R38 -0.00460 0.00224 -0.00269 0.12197 39 R39 -0.05697 -0.05609 -0.00259 0.12601 40 R40 -0.01599 0.02484 0.00194 0.13550 41 R41 -0.15640 -0.04876 -0.00260 0.17057 42 A1 -0.02136 0.00696 0.00270 0.19597 43 A2 0.00629 0.02859 -0.00637 0.21003 44 A3 -0.02367 0.00621 -0.00234 0.22288 45 A4 -0.00789 -0.01343 0.00788 0.22648 46 A5 0.00489 -0.02441 0.00258 0.24785 47 A6 -0.00120 0.01060 -0.00656 0.25564 48 A7 -0.05210 -0.02024 -0.00225 0.26824 49 A8 0.01071 -0.02921 0.00714 0.27033 50 A9 0.01361 -0.00929 -0.00165 0.27414 51 A10 -0.05369 -0.00257 0.00433 0.28139 52 A11 0.02170 0.01082 -0.00548 0.30179 53 A12 0.00187 0.00952 -0.00069 0.33706 54 A13 0.00090 0.01478 0.00014 0.33716 55 A14 -0.00676 -0.00448 -0.00797 0.34602 56 A15 -0.00499 -0.00853 0.01054 0.34890 57 A16 -0.00825 -0.00158 -0.01327 0.35964 58 A17 0.00409 -0.00628 0.00022 0.37230 59 A18 0.02169 0.00917 0.00512 0.37317 60 A19 0.02021 -0.00343 0.01717 0.42130 61 A20 0.01432 -0.00385 -0.00160 0.69995 62 A21 0.00716 0.00346 0.03163 0.87026 63 A22 0.01353 0.01352 0.02131 1.02392 64 A23 -0.01449 0.00348 0.000001000.00000 65 A24 0.00415 0.01271 0.000001000.00000 66 A25 0.00173 0.00133 0.000001000.00000 67 A26 0.01713 0.00401 0.000001000.00000 68 A27 0.01542 -0.01060 0.000001000.00000 69 A28 -0.02855 -0.01256 0.000001000.00000 70 A29 0.00817 -0.01199 0.000001000.00000 71 A30 -0.02817 -0.01668 0.000001000.00000 72 A31 0.02072 0.02012 0.000001000.00000 73 A32 0.04232 0.00153 0.000001000.00000 74 A33 -0.04953 -0.00526 0.000001000.00000 75 A34 -0.00287 -0.01089 0.000001000.00000 76 A35 -0.00825 -0.00745 0.000001000.00000 77 A36 0.02976 -0.00183 0.000001000.00000 78 A37 0.00819 -0.00192 0.000001000.00000 79 A38 -0.03631 0.00995 0.000001000.00000 80 A39 -0.04380 -0.00772 0.000001000.00000 81 A40 -0.04663 -0.00279 0.000001000.00000 82 A41 -0.00572 0.00247 0.000001000.00000 83 A42 -0.01485 0.01387 0.000001000.00000 84 A43 -0.02146 0.00386 0.000001000.00000 85 A44 0.00845 -0.00032 0.000001000.00000 86 A45 0.01743 0.00306 0.000001000.00000 87 A46 -0.02969 -0.01404 0.000001000.00000 88 A47 0.00891 0.00448 0.000001000.00000 89 A48 -0.00265 0.00494 0.000001000.00000 90 A49 0.00249 -0.00131 0.000001000.00000 91 A50 0.03575 0.00597 0.000001000.00000 92 A51 -0.02649 0.00887 0.000001000.00000 93 A52 -0.09416 -0.02868 0.000001000.00000 94 A53 -0.08930 -0.07786 0.000001000.00000 95 A54 0.03627 -0.01085 0.000001000.00000 96 A55 -0.04191 0.01063 0.000001000.00000 97 A56 0.02976 0.00937 0.000001000.00000 98 A57 0.10412 0.06424 0.000001000.00000 99 A58 -0.00938 -0.02194 0.000001000.00000 100 A59 -0.01644 0.01017 0.000001000.00000 101 A60 0.10353 0.01097 0.000001000.00000 102 A61 -0.18322 -0.00301 0.000001000.00000 103 A62 -0.06192 -0.00155 0.000001000.00000 104 A63 0.01083 -0.00972 0.000001000.00000 105 A64 0.06379 0.03027 0.000001000.00000 106 A65 0.01170 0.00689 0.000001000.00000 107 A66 0.00287 -0.00091 0.000001000.00000 108 A67 0.00734 -0.00240 0.000001000.00000 109 A68 0.01061 -0.00178 0.000001000.00000 110 A69 -0.00241 0.00295 0.000001000.00000 111 A70 0.04282 0.03644 0.000001000.00000 112 A71 0.06621 0.03498 0.000001000.00000 113 A72 -0.00184 0.00153 0.000001000.00000 114 A73 0.00159 -0.00265 0.000001000.00000 115 A74 -0.01448 -0.02169 0.000001000.00000 116 A75 0.00925 0.00858 0.000001000.00000 117 A76 0.01227 0.00122 0.000001000.00000 118 A77 0.01259 0.01121 0.000001000.00000 119 A78 -0.00038 -0.00027 0.000001000.00000 120 A79 -0.00264 -0.00391 0.000001000.00000 121 A80 -0.02366 -0.00178 0.000001000.00000 122 A81 0.06141 0.01770 0.000001000.00000 123 A82 -0.02289 -0.01144 0.000001000.00000 124 A83 0.00551 -0.00454 0.000001000.00000 125 A84 -0.01144 0.00483 0.000001000.00000 126 A85 0.00564 -0.00036 0.000001000.00000 127 A86 0.01092 0.00823 0.000001000.00000 128 A87 0.00822 0.00032 0.000001000.00000 129 A88 0.01083 0.01160 0.000001000.00000 130 A89 -0.00039 -0.03504 0.000001000.00000 131 A90 -0.01730 -0.03058 0.000001000.00000 132 A91 0.00260 -0.01174 0.000001000.00000 133 A92 -0.00860 -0.00953 0.000001000.00000 134 A93 0.13505 -0.01178 0.000001000.00000 135 D1 -0.03540 0.00071 0.000001000.00000 136 D2 -0.05538 -0.01482 0.000001000.00000 137 D3 -0.03511 -0.00950 0.000001000.00000 138 D4 -0.03686 -0.01515 0.000001000.00000 139 D5 -0.05685 -0.03069 0.000001000.00000 140 D6 -0.03657 -0.02537 0.000001000.00000 141 D7 -0.04126 -0.00486 0.000001000.00000 142 D8 -0.06125 -0.02039 0.000001000.00000 143 D9 -0.04097 -0.01507 0.000001000.00000 144 D10 -0.01746 -0.01157 0.000001000.00000 145 D11 -0.03744 -0.02710 0.000001000.00000 146 D12 -0.01716 -0.02178 0.000001000.00000 147 D13 0.02755 0.01250 0.000001000.00000 148 D14 0.02858 -0.01516 0.000001000.00000 149 D15 0.00971 0.00423 0.000001000.00000 150 D16 0.06570 0.12518 0.000001000.00000 151 D17 -0.04665 0.11925 0.000001000.00000 152 D18 -0.02006 0.12430 0.000001000.00000 153 D19 0.03710 0.15106 0.000001000.00000 154 D20 0.04621 0.13585 0.000001000.00000 155 D21 -0.06614 0.12992 0.000001000.00000 156 D22 -0.03955 0.13497 0.000001000.00000 157 D23 0.01761 0.16173 0.000001000.00000 158 D24 0.07958 0.16406 0.000001000.00000 159 D25 -0.03277 0.15813 0.000001000.00000 160 D26 -0.00618 0.16318 0.000001000.00000 161 D27 0.05098 0.18994 0.000001000.00000 162 D28 0.04745 0.13036 0.000001000.00000 163 D29 -0.06490 0.12442 0.000001000.00000 164 D30 -0.03831 0.12947 0.000001000.00000 165 D31 0.01885 0.15624 0.000001000.00000 166 D32 0.05790 0.12443 0.000001000.00000 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0.000001000.00000 237 D103 0.03855 0.00567 0.000001000.00000 238 D104 0.02072 -0.02816 0.000001000.00000 239 D105 -0.01410 -0.02283 0.000001000.00000 240 D106 0.27590 0.02527 0.000001000.00000 241 D107 -0.00646 -0.03189 0.000001000.00000 242 D108 -0.01563 -0.02897 0.000001000.00000 243 D109 -0.01943 -0.04475 0.000001000.00000 244 D110 0.02224 -0.00688 0.000001000.00000 245 D111 -0.00380 0.00462 0.000001000.00000 246 D112 -0.00760 -0.01116 0.000001000.00000 247 D113 0.03407 0.02671 0.000001000.00000 248 D114 -0.04703 -0.05898 0.000001000.00000 249 D115 -0.05083 -0.07476 0.000001000.00000 250 D116 -0.00916 -0.03689 0.000001000.00000 251 D117 -0.00924 -0.00083 0.000001000.00000 252 D118 -0.02069 -0.00078 0.000001000.00000 253 D119 0.05684 0.03204 0.000001000.00000 254 D120 -0.01440 0.00178 0.000001000.00000 255 D121 -0.00638 -0.01269 0.000001000.00000 256 D122 0.03343 0.06278 0.000001000.00000 257 D123 0.02198 0.06284 0.000001000.00000 258 D124 0.09952 0.09565 0.000001000.00000 259 D125 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0.000001000.00000 282 D148 -0.01728 -0.01639 0.000001000.00000 283 D149 0.00729 -0.00330 0.000001000.00000 284 D150 0.00830 0.02905 0.000001000.00000 285 D151 0.01105 -0.01670 0.000001000.00000 286 D152 -0.05050 -0.03050 0.000001000.00000 287 D153 -0.01718 -0.02185 0.000001000.00000 288 D154 0.01152 -0.00654 0.000001000.00000 289 D155 -0.05003 -0.02034 0.000001000.00000 290 D156 -0.01671 -0.01168 0.000001000.00000 291 D157 0.01599 0.01015 0.000001000.00000 292 D158 0.01246 0.00983 0.000001000.00000 293 D159 0.01703 -0.01751 0.000001000.00000 294 D160 0.01350 -0.01783 0.000001000.00000 295 D161 -0.00185 0.00188 0.000001000.00000 296 D162 -0.00538 0.00157 0.000001000.00000 297 D163 -0.01862 0.01349 0.000001000.00000 298 D164 0.00416 0.03289 0.000001000.00000 299 D165 -0.00880 -0.00621 0.000001000.00000 300 D166 0.01399 0.01319 0.000001000.00000 301 D167 -0.03048 -0.00055 0.000001000.00000 302 D168 -0.00770 0.01885 0.000001000.00000 303 D169 -0.00665 -0.00661 0.000001000.00000 304 D170 0.07088 0.02621 0.000001000.00000 305 D171 0.00866 0.00142 0.000001000.00000 306 D172 -0.03372 -0.00967 0.000001000.00000 307 D173 -0.20712 -0.15846 0.000001000.00000 308 D174 -0.11314 -0.14697 0.000001000.00000 309 D175 -0.09027 -0.13271 0.000001000.00000 RFO step: Lambda0=1.031705002D-02 Lambda=-5.03482787D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.03935975 RMS(Int)= 0.00260910 Iteration 2 RMS(Cart)= 0.00239774 RMS(Int)= 0.00060140 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00060129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76768 0.00549 0.00000 -0.00484 -0.00603 2.76165 R2 3.93990 -0.01027 0.00000 -0.07487 -0.07610 3.86380 R3 2.84141 -0.00502 0.00000 -0.01419 -0.01452 2.82689 R4 4.47776 0.01348 0.00000 0.04783 0.04805 4.52580 R5 4.53241 -0.00414 0.00000 -0.04575 -0.04604 4.48638 R6 2.08197 -0.00092 0.00000 0.00097 0.00097 2.08294 R7 2.59833 -0.00746 0.00000 -0.00957 -0.01089 2.58744 R8 4.63744 0.01040 0.00000 0.08162 0.08148 4.71892 R9 4.55472 0.00868 0.00000 0.04611 0.04702 4.60174 R10 2.07227 -0.00015 0.00000 0.00143 0.00143 2.07370 R11 2.81054 0.00621 0.00000 -0.00575 -0.00692 2.80362 R12 4.10880 0.01093 0.00000 0.07338 0.07347 4.18227 R13 4.67463 0.01237 0.00000 0.06497 0.06503 4.73966 R14 4.76851 0.01094 0.00000 0.07440 0.07439 4.84290 R15 2.08428 -0.00067 0.00000 -0.00148 -0.00153 2.08275 R16 3.53536 -0.00705 0.00000 0.01599 0.01571 3.55107 R17 2.86028 -0.00610 0.00000 -0.02225 -0.02132 2.83896 R18 4.12510 0.01495 0.00000 0.07480 0.07473 4.19984 R19 3.94863 0.00068 0.00000 0.01544 0.01560 3.96423 R20 4.88203 0.01590 0.00000 0.05960 0.05971 4.94173 R21 2.10230 -0.00056 0.00000 -0.00202 -0.00165 2.10065 R22 2.76019 -0.00334 0.00000 -0.00511 -0.00521 2.75498 R23 2.73705 0.02787 0.00000 0.03573 0.03607 2.77313 R24 2.07065 -0.00250 0.00000 -0.00053 -0.00048 2.07017 R25 2.70671 0.03228 0.00000 0.05600 0.05646 2.76317 R26 2.06396 -0.00283 0.00000 0.00005 0.00023 2.06418 R27 2.84241 0.00225 0.00000 0.00394 0.00298 2.84538 R28 2.08407 0.00292 0.00000 0.00297 0.00297 2.08703 R29 2.16258 0.00309 0.00000 0.00550 0.00535 2.16793 R30 3.92994 0.00118 0.00000 0.01391 0.01392 3.94386 R31 2.09613 0.00320 0.00000 0.00147 0.00147 2.09760 R32 2.15632 -0.00226 0.00000 0.00203 0.00452 2.16084 R33 2.65913 0.00134 0.00000 -0.00658 -0.00626 2.65287 R34 2.31478 0.00131 0.00000 -0.00208 -0.00208 2.31270 R35 4.60751 0.00505 0.00000 0.01833 0.01828 4.62579 R36 4.69480 0.00302 0.00000 0.03692 0.03717 4.73197 R37 2.69287 -0.00003 0.00000 -0.00613 -0.00590 2.68697 R38 2.31718 -0.00096 0.00000 -0.00479 -0.00479 2.31239 R39 4.42829 0.00811 0.00000 0.01965 0.01969 4.44798 R40 4.38637 0.00424 0.00000 0.05848 0.05857 4.44495 R41 3.59084 0.01109 0.00000 0.05662 0.05685 3.64769 A1 1.69624 0.00400 0.00000 0.01360 0.01399 1.71024 A2 1.87559 0.00154 0.00000 0.02387 0.02385 1.89944 A3 2.16626 0.00364 0.00000 0.01809 0.01855 2.18481 A4 2.06909 -0.00074 0.00000 -0.00698 -0.00733 2.06176 A5 1.91503 -0.00309 0.00000 -0.02273 -0.02411 1.89092 A6 1.84589 -0.00214 0.00000 -0.00946 -0.00941 1.83648 A7 2.50734 0.00329 0.00000 -0.00561 -0.00762 2.49972 A8 1.75190 -0.00340 0.00000 -0.03007 -0.03120 1.72070 A9 2.02842 0.00045 0.00000 -0.00060 0.00009 2.02852 A10 0.97914 0.00621 0.00000 0.01278 0.01261 0.99176 A11 1.61287 -0.00343 0.00000 -0.01264 -0.01243 1.60044 A12 1.54566 -0.00210 0.00000 -0.01273 -0.01259 1.53308 A13 2.02191 -0.00098 0.00000 0.01148 0.01130 2.03322 A14 1.77776 0.00020 0.00000 -0.00931 -0.00943 1.76833 A15 2.12053 0.00131 0.00000 -0.01077 -0.01065 2.10988 A16 1.75011 0.00162 0.00000 0.00382 0.00367 1.75378 A17 2.14074 -0.00033 0.00000 -0.00075 -0.00079 2.13995 A18 1.62759 -0.00282 0.00000 -0.00083 -0.00062 1.62697 A19 1.70953 -0.00327 0.00000 -0.01931 -0.01895 1.69058 A20 2.05623 -0.00159 0.00000 -0.01140 -0.01165 2.04458 A21 1.78338 -0.00033 0.00000 -0.00418 -0.00405 1.77932 A22 2.20584 -0.00100 0.00000 -0.00523 -0.00514 2.20070 A23 2.13034 0.00160 0.00000 0.01254 0.01265 2.14299 A24 1.74725 -0.00009 0.00000 0.00086 0.00100 1.74825 A25 2.09350 -0.00018 0.00000 -0.00198 -0.00189 2.09162 A26 0.93164 -0.00178 0.00000 -0.01664 -0.01632 0.91532 A27 1.61990 -0.00245 0.00000 -0.01993 -0.01982 1.60008 A28 1.73780 0.00393 0.00000 -0.00428 -0.00425 1.73355 A29 1.87965 0.00208 0.00000 -0.00789 -0.00809 1.87155 A30 2.28119 0.00315 0.00000 -0.00461 -0.00475 2.27643 A31 2.00295 -0.00290 0.00000 0.00888 0.00871 2.01166 A32 1.96096 -0.00279 0.00000 0.00308 0.00251 1.96347 A33 1.12402 0.00430 0.00000 -0.00562 -0.00559 1.11843 A34 1.77800 -0.00158 0.00000 -0.01934 -0.01930 1.75870 A35 2.57687 0.00323 0.00000 0.00556 0.00483 2.58169 A36 1.76482 -0.00304 0.00000 -0.00213 -0.00240 1.76242 A37 3.06791 0.00178 0.00000 -0.00093 -0.00162 3.06628 A38 2.07394 0.00131 0.00000 0.01575 0.01636 2.09030 A39 1.12803 0.00457 0.00000 -0.00290 -0.00286 1.12517 A40 1.35212 0.00376 0.00000 -0.00119 -0.00121 1.35092 A41 1.44550 -0.00072 0.00000 -0.00756 -0.00745 1.43805 A42 1.92960 -0.00077 0.00000 0.00620 0.00582 1.93542 A43 1.83931 -0.00122 0.00000 0.00267 0.00273 1.84204 A44 2.21618 -0.00022 0.00000 -0.01236 -0.01264 2.20354 A45 2.22213 0.00071 0.00000 0.00716 0.00714 2.22927 A46 1.85123 0.00081 0.00000 -0.00179 -0.00244 1.84879 A47 1.87929 -0.00345 0.00000 -0.00922 -0.00920 1.87009 A48 2.20322 0.00021 0.00000 -0.00043 -0.00090 2.20232 A49 2.17727 0.00159 0.00000 -0.00047 -0.00101 2.17626 A50 1.99273 -0.00068 0.00000 0.00113 -0.00096 1.99177 A51 2.10116 -0.00209 0.00000 -0.01275 -0.01270 2.08846 A52 1.58249 0.00772 0.00000 0.03774 0.03845 1.62094 A53 2.18018 0.00161 0.00000 -0.04848 -0.05017 2.13001 A54 2.09375 0.00015 0.00000 -0.01698 -0.01697 2.07678 A55 1.75751 0.00006 0.00000 0.02104 0.01973 1.77724 A56 1.77602 -0.00184 0.00000 0.00559 0.00600 1.78202 A57 1.99186 0.00143 0.00000 0.06803 0.06883 2.06069 A58 1.23386 0.00006 0.00000 -0.00748 -0.00371 1.23016 A59 1.96741 -0.00173 0.00000 0.00355 0.00059 1.96801 A60 1.98035 -0.00348 0.00000 -0.01333 -0.01249 1.96786 A61 1.82052 0.00420 0.00000 0.02486 0.02660 1.84712 A62 2.02342 0.00197 0.00000 -0.00659 -0.00548 2.01793 A63 1.85032 -0.00059 0.00000 -0.00911 -0.00938 1.84094 A64 1.54090 -0.00760 0.00000 -0.03437 -0.03416 1.50674 A65 0.98784 -0.00149 0.00000 -0.00877 -0.00900 0.97884 A66 2.05830 -0.00013 0.00000 -0.00470 -0.00499 2.05332 A67 0.99884 -0.00064 0.00000 -0.01515 -0.01524 0.98360 A68 1.92531 0.00203 0.00000 -0.00067 -0.00077 1.92454 A69 2.31343 -0.00324 0.00000 -0.00210 -0.00239 2.31104 A70 1.21676 -0.00772 0.00000 -0.01612 -0.01600 1.20076 A71 1.96637 -0.00849 0.00000 -0.03563 -0.03555 1.93082 A72 2.04011 0.00052 0.00000 0.00005 -0.00001 2.04010 A73 2.46085 -0.00042 0.00000 -0.00512 -0.00555 2.45530 A74 1.49225 0.00137 0.00000 -0.00302 -0.00315 1.48910 A75 1.06748 -0.00106 0.00000 -0.00551 -0.00579 1.06169 A76 1.55302 -0.00240 0.00000 -0.00753 -0.00776 1.54526 A77 1.67483 -0.00193 0.00000 -0.00473 -0.00494 1.66989 A78 1.87410 0.00050 0.00000 0.00892 0.00866 1.88276 A79 1.87132 0.00053 0.00000 0.00541 0.00463 1.87596 A80 1.82377 0.00501 0.00000 0.02318 0.02338 1.84714 A81 1.48307 -0.00773 0.00000 -0.04216 -0.04198 1.44109 A82 1.86193 0.00384 0.00000 0.01303 0.01319 1.87512 A83 1.90277 0.00177 0.00000 -0.00266 -0.00272 1.90005 A84 2.35857 -0.00068 0.00000 0.00513 0.00512 2.36369 A85 2.02181 -0.00105 0.00000 -0.00233 -0.00241 2.01940 A86 0.93495 -0.00181 0.00000 -0.01005 -0.01025 0.92469 A87 0.94801 -0.00131 0.00000 -0.01528 -0.01532 0.93269 A88 1.13365 -0.00183 0.00000 -0.00952 -0.00977 1.12387 A89 1.41653 0.00235 0.00000 0.01886 0.01871 1.43524 A90 1.48910 0.00424 0.00000 0.00111 0.00131 1.49041 A91 1.43919 0.00251 0.00000 0.03405 0.03398 1.47318 A92 1.61755 0.00358 0.00000 0.01166 0.01207 1.62962 A93 1.79417 0.00058 0.00000 0.00601 0.00539 1.79956 D1 -1.11095 0.00140 0.00000 0.00283 0.00244 -1.10852 D2 0.25844 0.00397 0.00000 -0.00057 -0.00108 0.25736 D3 2.02721 0.00110 0.00000 -0.01142 -0.01152 2.01569 D4 0.86728 0.00006 0.00000 -0.00988 -0.01132 0.85596 D5 2.23668 0.00263 0.00000 -0.01327 -0.01483 2.22184 D6 -2.27774 -0.00024 0.00000 -0.02412 -0.02527 -2.30301 D7 -1.16046 0.00090 0.00000 -0.00221 -0.00267 -1.16313 D8 0.20894 0.00346 0.00000 -0.00561 -0.00618 0.20275 D9 1.97770 0.00060 0.00000 -0.01646 -0.01662 1.96109 D10 -3.07187 0.00166 0.00000 0.00793 0.00741 -3.06446 D11 -1.70247 0.00423 0.00000 0.00454 0.00390 -1.69858 D12 0.06630 0.00136 0.00000 -0.00631 -0.00654 0.05976 D13 0.98035 -0.00117 0.00000 0.00346 0.00382 0.98418 D14 -0.96572 -0.00374 0.00000 -0.02237 -0.02141 -0.98713 D15 3.11699 -0.00102 0.00000 -0.00162 -0.00153 3.11546 D16 -0.93484 -0.00089 0.00000 0.09702 0.09808 -0.83676 D17 2.66261 0.00488 0.00000 0.16518 0.16571 2.82832 D18 0.84624 0.00267 0.00000 0.13773 0.13773 0.98397 D19 -0.31846 -0.00277 0.00000 0.10468 0.10335 -0.21511 D20 0.89082 0.00308 0.00000 0.11384 0.11427 1.00510 D21 -1.79491 0.00885 0.00000 0.18200 0.18190 -1.61300 D22 2.67191 0.00664 0.00000 0.15455 0.15392 2.82583 D23 1.50721 0.00119 0.00000 0.12150 0.11954 1.62675 D24 0.56642 -0.00077 0.00000 0.13356 0.13433 0.70075 D25 -2.11931 0.00500 0.00000 0.20171 0.20196 -1.91735 D26 2.34751 0.00279 0.00000 0.17427 0.17398 2.52149 D27 1.18281 -0.00265 0.00000 0.14122 0.13960 1.32240 D28 1.35063 0.00219 0.00000 0.11316 0.11377 1.46440 D29 -1.33510 0.00796 0.00000 0.18131 0.18140 -1.15370 D30 3.13172 0.00575 0.00000 0.15387 0.15342 -2.99805 D31 1.96702 0.00031 0.00000 0.12082 0.11903 2.08605 D32 2.98317 -0.00181 0.00000 0.08340 0.08391 3.06709 D33 0.29744 0.00396 0.00000 0.15155 0.15155 0.44899 D34 -1.51893 0.00175 0.00000 0.12411 0.12356 -1.39536 D35 -2.68363 -0.00369 0.00000 0.09106 0.08918 -2.59445 D36 -1.26556 0.00194 0.00000 -0.02311 -0.02298 -1.28854 D37 2.86272 0.00017 0.00000 -0.03575 -0.03566 2.82706 D38 -2.25732 0.00282 0.00000 0.01288 0.01262 -2.24470 D39 1.87097 0.00106 0.00000 0.00024 -0.00007 1.87090 D40 2.51370 0.00253 0.00000 0.01868 0.01850 2.53220 D41 0.35880 0.00077 0.00000 0.00603 0.00582 0.36461 D42 0.05711 0.00078 0.00000 -0.02359 -0.02375 0.03336 D43 1.34931 0.00240 0.00000 -0.01766 -0.01782 1.33149 D44 1.66015 0.00147 0.00000 -0.03524 -0.03525 1.62490 D45 3.11392 -0.00163 0.00000 -0.03517 -0.03519 3.07873 D46 -1.22320 -0.00196 0.00000 -0.03074 -0.03075 -1.25395 D47 0.06901 -0.00034 0.00000 -0.02481 -0.02482 0.04418 D48 0.37985 -0.00126 0.00000 -0.04239 -0.04225 0.33760 D49 1.83362 -0.00436 0.00000 -0.04232 -0.04219 1.79143 D50 -3.08101 0.00108 0.00000 -0.00915 -0.00952 -3.09053 D51 -1.78881 0.00270 0.00000 -0.00321 -0.00359 -1.79240 D52 -1.47797 0.00177 0.00000 -0.02080 -0.02102 -1.49898 D53 -0.02420 -0.00133 0.00000 -0.02073 -0.02095 -0.04516 D54 -1.48362 0.00062 0.00000 0.00491 0.00534 -1.47828 D55 2.65041 0.00002 0.00000 0.01828 0.01847 2.66888 D56 1.22077 0.00450 0.00000 0.03784 0.03764 1.25841 D57 -2.69296 0.00185 0.00000 0.03134 0.03140 -2.66156 D58 -2.87411 0.00358 0.00000 0.03198 0.03188 -2.84222 D59 -0.50465 0.00093 0.00000 0.02548 0.02564 -0.47901 D60 1.13783 -0.00266 0.00000 -0.00617 -0.00589 1.13193 D61 -0.90944 -0.00206 0.00000 -0.00488 -0.00398 -0.91342 D62 1.23348 -0.00147 0.00000 -0.02231 -0.02196 1.21152 D63 3.02119 -0.00330 0.00000 -0.02779 -0.02758 2.99361 D64 -0.18907 -0.00341 0.00000 -0.01924 -0.01893 -0.20800 D65 -2.23634 -0.00281 0.00000 -0.01795 -0.01701 -2.25335 D66 -0.09342 -0.00222 0.00000 -0.03539 -0.03499 -0.12842 D67 1.69429 -0.00405 0.00000 -0.04086 -0.04062 1.65367 D68 -1.92084 -0.00040 0.00000 0.00441 0.00444 -1.91641 D69 2.31507 0.00020 0.00000 0.00570 0.00635 2.32143 D70 -1.82519 0.00079 0.00000 -0.01174 -0.01163 -1.83682 D71 -0.03748 -0.00104 0.00000 -0.01721 -0.01725 -0.05473 D72 -1.36069 -0.00307 0.00000 0.01768 0.01802 -1.34267 D73 -2.52461 0.00139 0.00000 0.01538 0.01566 -2.50895 D74 1.33009 -0.00033 0.00000 0.02038 0.02023 1.35032 D75 2.42990 0.00120 0.00000 0.00980 0.00961 2.43950 D76 -2.83957 -0.00112 0.00000 0.01375 0.01384 -2.82572 D77 -2.40762 0.00163 0.00000 0.02356 0.02361 -2.38401 D78 -2.42445 0.00156 0.00000 -0.00278 -0.00300 -2.42745 D79 -1.04883 -0.00014 0.00000 0.01063 0.01036 -1.03847 D80 0.93635 0.00328 0.00000 0.00051 -0.00018 0.93617 D81 -2.15361 0.00214 0.00000 -0.00114 -0.00146 -2.15507 D82 -3.10830 0.00215 0.00000 0.00842 0.00816 -3.10015 D83 0.77838 0.00141 0.00000 0.08829 0.08811 0.86649 D84 3.12273 -0.00093 0.00000 0.06865 0.06829 -3.09217 D85 -1.15498 -0.00081 0.00000 0.06620 0.06673 -1.08825 D86 -1.11802 -0.00304 0.00000 0.09616 0.09632 -1.02170 D87 1.22633 -0.00538 0.00000 0.07652 0.07649 1.30282 D88 -3.05138 -0.00525 0.00000 0.07407 0.07493 -2.97644 D89 -0.61560 -0.00009 0.00000 0.08759 0.08770 -0.52790 D90 1.72875 -0.00243 0.00000 0.06795 0.06788 1.79662 D91 -2.54896 -0.00231 0.00000 0.06550 0.06632 -2.48264 D92 -1.65620 -0.00174 0.00000 0.10091 0.10106 -1.55514 D93 0.68816 -0.00408 0.00000 0.08128 0.08123 0.76938 D94 2.69363 -0.00395 0.00000 0.07882 0.07967 2.77331 D95 -0.43370 0.00030 0.00000 0.05765 0.05757 -0.37613 D96 1.91065 -0.00204 0.00000 0.03801 0.03774 1.94839 D97 -2.36705 -0.00192 0.00000 0.03555 0.03618 -2.33087 D98 3.09343 0.00051 0.00000 0.10802 0.10820 -3.08155 D99 -0.84541 -0.00183 0.00000 0.08839 0.08838 -0.75703 D100 1.16007 -0.00170 0.00000 0.08593 0.08682 1.24689 D101 0.95540 -0.00075 0.00000 0.00773 0.00780 0.96320 D102 2.06287 0.00085 0.00000 -0.00602 -0.00604 2.05683 D103 2.16893 -0.00237 0.00000 -0.00838 -0.00820 2.16073 D104 -3.00678 -0.00077 0.00000 -0.02213 -0.02204 -3.02882 D105 2.34863 0.00264 0.00000 -0.01073 -0.01067 2.33796 D106 1.64331 -0.00006 0.00000 0.02824 0.02841 1.67173 D107 2.88035 0.00139 0.00000 -0.01510 -0.01504 2.86531 D108 0.05733 0.00065 0.00000 -0.01490 -0.01495 0.04238 D109 1.57657 0.00268 0.00000 0.01896 0.01859 1.59516 D110 -1.78828 -0.00492 0.00000 -0.02878 -0.02861 -1.81690 D111 -1.44640 -0.00131 0.00000 -0.03810 -0.03801 -1.48440 D112 0.07284 0.00072 0.00000 -0.00424 -0.00446 0.06838 D113 2.99117 -0.00688 0.00000 -0.05198 -0.05167 2.93951 D114 1.80230 0.00563 0.00000 -0.01459 -0.01492 1.78738 D115 -2.96165 0.00766 0.00000 0.01927 0.01862 -2.94303 D116 -0.04332 0.00006 0.00000 -0.02848 -0.02858 -0.07190 D117 1.42332 0.00062 0.00000 0.00927 0.00906 1.43238 D118 -0.03359 0.00238 0.00000 0.01862 0.01856 -0.01503 D119 3.00224 -0.00580 0.00000 -0.01453 -0.01459 2.98764 D120 2.38016 0.00055 0.00000 0.01093 0.01059 2.39075 D121 1.60115 0.00149 0.00000 0.00068 0.00069 1.60184 D122 -1.82586 -0.00642 0.00000 -0.01594 -0.01610 -1.84196 D123 3.00042 -0.00466 0.00000 -0.00659 -0.00660 2.99382 D124 -0.24694 -0.01284 0.00000 -0.03974 -0.03976 -0.28670 D125 -0.86902 -0.00650 0.00000 -0.01428 -0.01457 -0.88359 D126 -1.64803 -0.00555 0.00000 -0.02453 -0.02447 -1.67250 D127 -1.34132 -0.00243 0.00000 -0.01563 -0.01471 -1.35602 D128 -0.08708 -0.00446 0.00000 -0.01241 -0.01191 -0.09899 D129 3.04524 0.00018 0.00000 0.00782 0.00834 3.05357 D130 2.01937 0.00523 0.00000 0.03120 0.03157 2.05094 D131 -3.00957 0.00321 0.00000 0.03441 0.03437 -2.97521 D132 0.12274 0.00785 0.00000 0.05465 0.05461 0.17735 D133 0.10336 -0.00007 0.00000 -0.12641 -0.12700 -0.02365 D134 -2.22028 0.00500 0.00000 -0.10318 -0.10333 -2.32361 D135 2.79119 -0.00646 0.00000 -0.19307 -0.19297 2.59822 D136 0.46755 -0.00138 0.00000 -0.16984 -0.16929 0.29826 D137 -1.56545 -0.00860 0.00000 -0.17886 -0.17945 -1.74489 D138 2.39410 -0.00352 0.00000 -0.15563 -0.15577 2.23833 D139 0.09414 0.00243 0.00000 -0.01892 -0.01873 0.07541 D140 -1.12788 0.00329 0.00000 -0.00709 -0.00700 -1.13488 D141 1.20309 -0.00631 0.00000 -0.03930 -0.03899 1.16410 D142 -0.01894 -0.00546 0.00000 -0.02747 -0.02726 -0.04619 D143 -1.85120 0.00072 0.00000 -0.01180 -0.01141 -1.86261 D144 -3.07322 0.00157 0.00000 0.00003 0.00032 -3.07290 D145 -0.23701 0.00371 0.00000 -0.01158 -0.01146 -0.24847 D146 -1.45903 0.00457 0.00000 0.00025 0.00027 -1.45876 D147 -0.76078 0.00211 0.00000 -0.00008 0.00017 -0.76061 D148 -1.98281 0.00297 0.00000 0.01175 0.01190 -1.97091 D149 2.59136 0.00079 0.00000 -0.00918 -0.00897 2.58239 D150 -2.65160 -0.00050 0.00000 0.01109 0.01110 -2.64050 D151 0.11407 -0.00347 0.00000 -0.02935 -0.02928 0.08480 D152 -1.00702 0.00620 0.00000 0.01804 0.01783 -0.98919 D153 2.14184 0.00257 0.00000 0.00213 0.00202 2.14386 D154 1.18698 -0.00384 0.00000 -0.02311 -0.02322 1.16375 D155 0.06588 0.00584 0.00000 0.02427 0.02389 0.08977 D156 -3.06844 0.00220 0.00000 0.00836 0.00807 -3.06037 D157 -0.87486 0.00181 0.00000 0.00407 0.00431 -0.87055 D158 -3.05140 0.00075 0.00000 0.00723 0.00709 -3.04431 D159 -2.82093 -0.00076 0.00000 -0.02176 -0.02093 -2.84186 D160 1.28570 -0.00182 0.00000 -0.01860 -0.01814 1.26756 D161 1.26178 0.00196 0.00000 -0.00101 -0.00104 1.26074 D162 -0.91477 0.00090 0.00000 0.00215 0.00174 -0.91303 D163 0.75243 -0.00056 0.00000 0.01962 0.01956 0.77199 D164 3.00262 -0.00150 0.00000 0.02241 0.02245 3.02507 D165 2.73761 0.00285 0.00000 0.00950 0.00902 2.74663 D166 -1.29539 0.00192 0.00000 0.01229 0.01191 -1.28348 D167 -1.30704 0.00172 0.00000 0.01741 0.01735 -1.28969 D168 0.94314 0.00078 0.00000 0.02020 0.02024 0.96339 D169 -1.93623 0.00254 0.00000 0.00789 0.00814 -1.92809 D170 1.09959 -0.00564 0.00000 -0.02526 -0.02502 1.07458 D171 1.73727 -0.00269 0.00000 -0.00375 -0.00414 1.73312 D172 -1.41360 0.00195 0.00000 0.01648 0.01610 -1.39750 D173 2.05306 0.00439 0.00000 -0.09287 -0.09281 1.96024 D174 -1.54229 -0.00199 0.00000 -0.15953 -0.15878 -1.70107 D175 0.38425 -0.00413 0.00000 -0.14531 -0.14525 0.23900 Item Value Threshold Converged? Maximum Force 0.032282 0.000450 NO RMS Force 0.004576 0.000300 NO Maximum Displacement 0.302708 0.001800 NO RMS Displacement 0.039556 0.001200 NO Predicted change in Energy=-2.212499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632289 0.725607 2.577380 2 6 0 -0.949726 2.014389 2.483346 3 6 0 0.416970 1.977768 2.408882 4 6 0 1.058097 0.640011 2.387244 5 6 0 0.388669 0.007991 0.749071 6 6 0 -1.068711 -0.027573 0.761994 7 6 0 -0.979418 -0.089505 3.648428 8 6 0 0.523289 -0.128873 3.561868 9 6 0 0.745043 1.361699 0.308667 10 8 0 -0.414222 2.108650 0.046116 11 6 0 -1.535929 1.257614 0.244253 12 8 0 -2.624985 1.741780 -0.033042 13 1 0 -1.691128 -0.919129 0.866334 14 1 0 1.058895 -0.844408 0.904957 15 8 0 1.811761 1.959530 0.259015 16 1 0 -2.734431 0.719051 2.563906 17 1 0 -1.513657 -0.955068 4.078675 18 1 0 0.983674 -1.133858 3.662636 19 1 0 2.150028 0.640628 2.178990 20 1 0 1.031924 2.882837 2.276943 21 1 0 -1.518458 2.952513 2.457790 22 1 0 -1.147962 0.717816 4.445887 23 1 0 0.851822 0.451791 4.490529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461402 0.000000 3 C 2.407439 1.369213 0.000000 4 C 2.698454 2.435056 1.483612 0.000000 5 C 2.818148 2.970630 2.576004 1.879147 0.000000 6 C 2.044633 2.673353 2.990131 2.758698 1.457871 7 C 1.495925 2.405134 2.785676 2.504844 3.207403 8 C 2.519101 2.815414 2.403875 1.502312 2.819340 9 C 3.347145 2.833280 2.213160 2.222458 1.467476 10 O 3.131101 2.497146 2.508121 3.131374 2.356172 11 C 2.394952 2.435134 3.003008 3.420937 2.349570 12 O 2.971928 3.035295 3.907963 4.542771 3.563683 13 H 2.374088 3.430733 3.900711 3.507467 2.280100 14 H 3.536158 3.833874 3.261677 2.097779 1.095485 15 O 4.331150 3.546331 2.562753 2.615052 2.464518 16 H 1.102243 2.206708 3.397018 3.797462 3.681438 17 H 2.256685 3.417714 3.888066 3.466862 3.953807 18 H 3.388016 3.878172 3.402245 2.186041 3.185390 19 H 3.804190 3.404163 2.200974 1.111614 2.355267 20 H 3.441212 2.173417 1.102146 2.245689 3.318571 21 H 2.233019 1.097354 2.167580 3.462842 3.902187 22 H 1.930273 2.360502 2.861099 3.018404 4.065899 23 H 3.147368 3.117062 2.617434 2.121741 3.796048 6 7 8 9 10 6 C 0.000000 7 C 2.888478 0.000000 8 C 3.222424 1.505713 0.000000 9 C 2.329225 4.029114 3.585289 0.000000 10 O 2.346122 4.257697 4.271527 1.403838 0.000000 11 C 1.462209 3.703085 4.143584 2.284254 1.421882 12 O 2.486902 4.428850 5.131700 3.408565 2.242395 13 H 1.092319 2.989122 3.576877 3.383504 3.386841 14 H 2.283499 3.500175 2.803219 2.306724 3.410020 15 O 3.535348 4.845342 4.114659 1.223828 2.241107 16 H 2.564948 2.215857 3.511074 4.195931 3.695081 17 H 3.472548 1.104411 2.258060 4.968108 5.182341 18 H 3.721541 2.223646 1.110002 4.187345 5.054422 19 H 3.579756 3.533521 2.269529 2.447864 3.644121 20 H 3.895924 3.842042 3.313629 2.504051 2.768987 21 H 3.458165 3.310900 3.857805 3.503263 2.783453 22 H 3.759382 1.147221 2.071583 4.595068 4.672342 23 H 4.221399 2.087002 1.143467 4.281041 4.909263 11 12 13 14 15 11 C 0.000000 12 O 1.223663 0.000000 13 H 2.269202 2.959967 0.000000 14 H 3.404136 4.597737 2.751309 0.000000 15 O 3.420517 4.451677 4.574466 2.974243 0.000000 16 H 2.665942 2.793222 2.579509 4.425589 5.245872 17 H 4.427103 5.041255 3.217440 4.086900 5.843208 18 H 4.873692 5.911831 3.875561 2.773847 4.673266 19 H 4.208344 5.376465 4.348608 2.240327 2.353770 20 H 3.656097 4.473368 4.884647 3.971830 2.352164 21 H 2.787962 2.982368 4.189529 4.844651 4.112296 22 H 4.253896 4.826065 3.973389 4.455216 5.275577 23 H 4.937770 5.849355 4.634740 3.818290 4.593525 16 17 18 19 20 16 H 0.000000 17 H 2.566610 0.000000 18 H 4.297067 2.538053 0.000000 19 H 4.900230 4.424662 2.590442 0.000000 20 H 4.353131 4.945274 4.249272 2.507440 0.000000 21 H 2.545232 4.230423 4.940723 4.345150 2.557735 22 H 2.461450 1.751319 2.930196 4.002690 3.760790 23 H 4.079769 2.782871 1.793621 2.657858 3.292778 21 22 23 21 H 0.000000 22 H 3.013913 0.000000 23 H 4.000484 2.017895 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 -0.791615 -1.485530 -0.213029 2 6 0 -0.326291 -0.640197 -1.310563 3 6 0 -0.545717 0.705073 -1.180785 4 6 0 -1.190030 1.167991 0.072878 5 6 0 0.154527 0.696888 1.298203 6 6 0 0.418053 -0.736325 1.255277 7 6 0 -2.205922 -1.121282 0.110780 8 6 0 -2.442635 0.358735 0.254613 9 6 0 1.020413 1.286818 0.270726 10 8 0 1.784866 0.288151 -0.353001 11 6 0 1.489141 -0.948794 0.282815 12 8 0 2.147478 -1.909396 -0.092935 13 1 0 0.090840 -1.474500 1.990933 14 1 0 -0.459722 1.220736 2.038723 15 8 0 1.092737 2.414201 -0.199944 16 1 0 -0.563379 -2.563097 -0.254245 17 1 0 -2.831687 -1.822326 0.691019 18 1 0 -3.027109 0.666853 1.146553 19 1 0 -1.220324 2.270504 0.211557 20 1 0 -0.186921 1.442084 -1.917540 21 1 0 0.185622 -1.074891 -2.178418 22 1 0 -2.561952 -1.313134 -0.962790 23 1 0 -3.105569 0.603871 -0.644244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2847223 1.0484802 0.7539611 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 483.8434494485 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=895364. SCF Done: E(RAM1) = 0.244844440281E-01 A.U. after 13 cycles Convg = 0.7691D-08 -V/T = 1.0005 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 0.015629431 -0.013412182 -0.020209766 2 6 0.012451089 0.002723895 0.016227585 3 6 -0.010106825 0.008437586 0.036564639 4 6 -0.026793172 0.005348761 0.016533911 5 6 0.011038545 -0.001503651 0.069712840 6 6 -0.015253545 0.001220515 0.057701871 7 6 -0.010842714 0.029714370 0.016914649 8 6 0.014839793 -0.005285414 0.004650588 9 6 0.007575599 0.011118245 -0.073984913 10 8 -0.006199670 -0.002661436 -0.021087748 11 6 -0.003860227 0.009773668 -0.039032699 12 8 0.000791008 0.000553033 0.000209388 13 1 0.002730387 -0.002195389 -0.011799138 14 1 -0.003234308 -0.009499542 -0.027466629 15 8 0.011558979 0.007337663 -0.020083348 16 1 0.000616284 -0.002533540 -0.006030359 17 1 0.002520175 -0.012439846 -0.014586206 18 1 -0.003448307 -0.006208327 -0.005090620 19 1 -0.001551737 -0.004035205 0.007754007 20 1 -0.001235209 -0.000536383 0.003811589 21 1 -0.001029274 -0.000770930 -0.002469381 22 1 -0.003274295 -0.008702267 0.016479511 23 1 0.007077992 -0.006443623 -0.004719772 ------------------------------------------------------------------- Cartesian Forces: Max 0.073984913 RMS 0.018781021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015422705 RMS 0.003424645 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 --- 0.00202 0.01112 0.01623 0.02106 0.02290 Eigenvalues --- 0.02632 0.02935 0.03005 0.03248 0.03325 Eigenvalues --- 0.03453 0.03722 0.03800 0.03956 0.04171 Eigenvalues --- 0.04453 0.04460 0.04869 0.05052 0.05346 Eigenvalues --- 0.05541 0.05687 0.05893 0.06490 0.06717 Eigenvalues --- 0.06978 0.07312 0.07555 0.07665 0.07768 Eigenvalues --- 0.07986 0.08609 0.08987 0.09231 0.09681 Eigenvalues --- 0.10848 0.11004 0.12148 0.12660 0.13177 Eigenvalues --- 0.16946 0.19696 0.20826 0.22390 0.22767 Eigenvalues --- 0.24952 0.25631 0.26840 0.27121 0.27477 Eigenvalues --- 0.28185 0.30297 0.33706 0.33716 0.34627 Eigenvalues --- 0.34911 0.36095 0.37230 0.37315 0.42144 Eigenvalues --- 0.70857 0.86851 1.022941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D134 D27 D136 D24 D138 1 0.18168 -0.17879 0.17551 -0.16722 0.16603 D173 D26 D25 D174 D133 1 0.16599 -0.16487 -0.16468 0.15982 0.15589 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02732 -0.00294 -0.00311 0.00202 2 R2 0.04531 0.05637 -0.01896 0.01112 3 R3 0.02942 -0.00353 -0.02638 0.01623 4 R4 -0.10323 -0.00123 -0.00862 0.02106 5 R5 0.01943 0.03303 0.00400 0.02290 6 R6 -0.00097 -0.00311 -0.03450 0.02632 7 R7 0.03037 -0.00301 -0.00069 0.02935 8 R8 -0.08333 -0.03191 0.00510 0.03005 9 R9 -0.07034 -0.02508 0.00285 0.03248 10 R10 0.00091 -0.00174 -0.00126 0.03325 11 R11 -0.02775 0.00300 0.00052 0.03453 12 R12 -0.08871 -0.01700 0.00231 0.03722 13 R13 -0.09233 -0.00733 0.00430 0.03800 14 R14 -0.07035 -0.03420 -0.00649 0.03956 15 R15 -0.00027 0.00104 -0.01270 0.04171 16 R16 0.02151 -0.05609 0.00459 0.04453 17 R17 0.01023 -0.01105 0.00171 0.04460 18 R18 -0.11219 -0.01674 0.00003 0.04869 19 R19 -0.01236 -0.02502 0.00005 0.05052 20 R20 -0.10328 -0.00451 0.00067 0.05346 21 R21 -0.00340 0.00190 -0.00131 0.05541 22 R22 0.17428 0.00415 -0.00995 0.05687 23 R23 -0.24412 -0.00528 0.00078 0.05893 24 R24 -0.00267 0.00277 0.00329 0.06490 25 R25 -0.27310 -0.00718 0.00372 0.06717 26 R26 -0.00495 -0.00061 0.00198 0.06978 27 R27 -0.02213 -0.00745 0.00903 0.07312 28 R28 -0.01339 -0.00210 0.00304 0.07555 29 R29 -0.03100 0.00129 -0.00059 0.07665 30 R30 0.18589 0.00688 0.00138 0.07768 31 R31 -0.01557 -0.00209 -0.00155 0.07986 32 R32 -0.01352 -0.00024 0.00373 0.08609 33 R33 0.00467 -0.00132 0.00914 0.08987 34 R34 0.00162 -0.00090 -0.00398 0.09231 35 R35 -0.03691 0.00408 -0.00008 0.09681 36 R36 -0.03366 -0.01871 0.00443 0.10848 37 R37 -0.00269 0.00308 0.00027 0.11004 38 R38 -0.00277 0.00007 -0.00252 0.12148 39 R39 -0.05019 0.01588 -0.00197 0.12660 40 R40 -0.02577 -0.05264 0.00132 0.13177 41 R41 -0.15166 0.02395 -0.00171 0.16946 42 A1 -0.02239 -0.01738 0.00278 0.19696 43 A2 0.00427 -0.02921 0.00549 0.20826 44 A3 -0.02611 -0.01996 -0.00063 0.22390 45 A4 -0.00751 0.01661 0.00572 0.22767 46 A5 0.00720 0.02584 -0.00342 0.24952 47 A6 -0.00211 -0.00499 -0.00034 0.25631 48 A7 -0.04948 0.01551 -0.00316 0.26840 49 A8 0.01353 0.02987 0.00462 0.27121 50 A9 0.01496 0.00901 0.00042 0.27477 51 A10 -0.05317 -0.00299 0.00083 0.28185 52 A11 0.01954 -0.00280 -0.00613 0.30297 53 A12 0.00249 0.00121 -0.00044 0.33706 54 A13 -0.00397 -0.00846 -0.00002 0.33716 55 A14 -0.00485 0.01562 -0.00100 0.34627 56 A15 -0.00132 0.00495 0.00290 0.34911 57 A16 -0.00722 0.00191 -0.00845 0.36095 58 A17 0.00534 0.00385 -0.00002 0.37230 59 A18 0.01902 -0.00529 0.00488 0.37315 60 A19 0.02094 0.00784 0.01081 0.42144 61 A20 0.01464 0.00865 0.00083 0.70857 62 A21 0.00689 0.00018 0.01284 0.86851 63 A22 0.01213 -0.00501 0.00880 1.02294 64 A23 -0.01543 -0.00644 0.000001000.00000 65 A24 0.00273 -0.00662 0.000001000.00000 66 A25 0.00248 -0.00269 0.000001000.00000 67 A26 0.01720 0.00389 0.000001000.00000 68 A27 0.01701 0.01074 0.000001000.00000 69 A28 -0.02515 0.00866 0.000001000.00000 70 A29 0.01245 0.01096 0.000001000.00000 71 A30 -0.02490 0.01191 0.000001000.00000 72 A31 0.01394 -0.01502 0.000001000.00000 73 A32 0.03916 -0.00039 0.000001000.00000 74 A33 -0.04667 0.00396 0.000001000.00000 75 A34 -0.00241 0.00990 0.000001000.00000 76 A35 -0.00837 0.00283 0.000001000.00000 77 A36 0.02747 0.00088 0.000001000.00000 78 A37 0.00634 0.00251 0.000001000.00000 79 A38 -0.03455 -0.01059 0.000001000.00000 80 A39 -0.04071 0.00457 0.000001000.00000 81 A40 -0.04384 0.00291 0.000001000.00000 82 A41 -0.00594 0.00003 0.000001000.00000 83 A42 -0.01846 -0.01023 0.000001000.00000 84 A43 -0.02149 0.00059 0.000001000.00000 85 A44 0.00947 0.00055 0.000001000.00000 86 A45 0.01731 -0.00353 0.000001000.00000 87 A46 -0.02759 0.00643 0.000001000.00000 88 A47 0.01054 0.00025 0.000001000.00000 89 A48 -0.00304 -0.00309 0.000001000.00000 90 A49 0.00324 0.00927 0.000001000.00000 91 A50 0.03417 0.00158 0.000001000.00000 92 A51 -0.02847 -0.00746 0.000001000.00000 93 A52 -0.09280 0.01548 0.000001000.00000 94 A53 -0.07418 0.08930 0.000001000.00000 95 A54 0.05408 0.00384 0.000001000.00000 96 A55 -0.05279 -0.00474 0.000001000.00000 97 A56 0.02391 -0.00650 0.000001000.00000 98 A57 0.09483 -0.08030 0.000001000.00000 99 A58 -0.00768 0.01741 0.000001000.00000 100 A59 -0.01970 0.00506 0.000001000.00000 101 A60 0.10275 -0.01760 0.000001000.00000 102 A61 -0.18754 0.00253 0.000001000.00000 103 A62 -0.05948 -0.00481 0.000001000.00000 104 A63 0.01159 0.01028 0.000001000.00000 105 A64 0.06153 -0.00416 0.000001000.00000 106 A65 0.01165 -0.00279 0.000001000.00000 107 A66 0.00396 -0.00174 0.000001000.00000 108 A67 0.00986 0.00441 0.000001000.00000 109 A68 0.01145 -0.00053 0.000001000.00000 110 A69 -0.00120 -0.00087 0.000001000.00000 111 A70 0.03847 -0.01274 0.000001000.00000 112 A71 0.06372 -0.00578 0.000001000.00000 113 A72 -0.00229 -0.00019 0.000001000.00000 114 A73 0.00328 -0.00035 0.000001000.00000 115 A74 -0.01076 0.01283 0.000001000.00000 116 A75 0.00905 -0.00541 0.000001000.00000 117 A76 0.01079 0.00504 0.000001000.00000 118 A77 0.01052 -0.00696 0.000001000.00000 119 A78 -0.00223 0.00082 0.000001000.00000 120 A79 -0.00343 0.00129 0.000001000.00000 121 A80 -0.02297 -0.01275 0.000001000.00000 122 A81 0.05999 0.01334 0.000001000.00000 123 A82 -0.02118 -0.00638 0.000001000.00000 124 A83 0.00590 -0.00046 0.000001000.00000 125 A84 -0.01119 0.00539 0.000001000.00000 126 A85 0.00563 -0.00488 0.000001000.00000 127 A86 0.01102 -0.00075 0.000001000.00000 128 A87 0.01024 0.00515 0.000001000.00000 129 A88 0.01098 -0.00267 0.000001000.00000 130 A89 0.00208 0.01229 0.000001000.00000 131 A90 -0.01597 0.01170 0.000001000.00000 132 A91 0.00204 -0.01798 0.000001000.00000 133 A92 -0.01031 -0.00943 0.000001000.00000 134 A93 0.14109 0.00879 0.000001000.00000 135 D1 -0.03633 -0.00518 0.000001000.00000 136 D2 -0.05255 0.01060 0.000001000.00000 137 D3 -0.03314 0.01587 0.000001000.00000 138 D4 -0.03675 0.00714 0.000001000.00000 139 D5 -0.05298 0.02292 0.000001000.00000 140 D6 -0.03356 0.02820 0.000001000.00000 141 D7 -0.04126 0.00675 0.000001000.00000 142 D8 -0.05748 0.02253 0.000001000.00000 143 D9 -0.03807 0.02780 0.000001000.00000 144 D10 -0.01685 0.00566 0.000001000.00000 145 D11 -0.03308 0.02144 0.000001000.00000 146 D12 -0.01367 0.02672 0.000001000.00000 147 D13 0.02729 -0.01395 0.000001000.00000 148 D14 0.02990 0.01772 0.000001000.00000 149 D15 0.00923 -0.00464 0.000001000.00000 150 D16 0.04565 -0.11803 0.000001000.00000 151 D17 -0.08550 -0.11548 0.000001000.00000 152 D18 -0.05125 -0.11567 0.000001000.00000 153 D19 0.00434 -0.12959 0.000001000.00000 154 D20 0.02512 -0.13920 0.000001000.00000 155 D21 -0.10603 -0.13666 0.000001000.00000 156 D22 -0.07178 -0.13685 0.000001000.00000 157 D23 -0.01619 -0.15077 0.000001000.00000 158 D24 0.05156 -0.16722 0.000001000.00000 159 D25 -0.07959 -0.16468 0.000001000.00000 160 D26 -0.04534 -0.16487 0.000001000.00000 161 D27 0.01025 -0.17879 0.000001000.00000 162 D28 0.02524 -0.13856 0.000001000.00000 163 D29 -0.10592 -0.13602 0.000001000.00000 164 D30 -0.07166 -0.13620 0.000001000.00000 165 D31 -0.01607 -0.15012 0.000001000.00000 166 D32 0.03727 -0.12083 0.000001000.00000 167 D33 -0.09388 -0.11829 0.000001000.00000 168 D34 -0.05963 -0.11847 0.000001000.00000 169 D35 -0.00404 -0.13239 0.000001000.00000 170 D36 -0.02546 0.04210 0.000001000.00000 171 D37 -0.01706 0.05449 0.000001000.00000 172 D38 -0.03286 0.00331 0.000001000.00000 173 D39 -0.02446 0.01570 0.000001000.00000 174 D40 -0.01917 0.00023 0.000001000.00000 175 D41 -0.01077 0.01262 0.000001000.00000 176 D42 -0.00707 0.03863 0.000001000.00000 177 D43 -0.01717 0.03743 0.000001000.00000 178 D44 -0.00787 0.05410 0.000001000.00000 179 D45 0.01346 0.03280 0.000001000.00000 180 D46 0.01256 0.02968 0.000001000.00000 181 D47 0.00247 0.02848 0.000001000.00000 182 D48 0.01176 0.04514 0.000001000.00000 183 D49 0.03309 0.02385 0.000001000.00000 184 D50 -0.01025 0.01717 0.000001000.00000 185 D51 -0.02035 0.01597 0.000001000.00000 186 D52 -0.01105 0.03263 0.000001000.00000 187 D53 0.01028 0.01134 0.000001000.00000 188 D54 0.00148 -0.01387 0.000001000.00000 189 D55 -0.00139 -0.02058 0.000001000.00000 190 D56 -0.01613 -0.03130 0.000001000.00000 191 D57 -0.01187 -0.02225 0.000001000.00000 192 D58 -0.00600 -0.02429 0.000001000.00000 193 D59 -0.00174 -0.01523 0.000001000.00000 194 D60 0.04486 0.00281 0.000001000.00000 195 D61 0.00831 -0.00428 0.000001000.00000 196 D62 0.04459 0.02081 0.000001000.00000 197 D63 0.03283 0.01418 0.000001000.00000 198 D64 0.04843 0.01669 0.000001000.00000 199 D65 0.01188 0.00960 0.000001000.00000 200 D66 0.04815 0.03470 0.000001000.00000 201 D67 0.03640 0.02807 0.000001000.00000 202 D68 0.02603 0.00870 0.000001000.00000 203 D69 -0.01052 0.00161 0.000001000.00000 204 D70 0.02576 0.02670 0.000001000.00000 205 D71 0.01400 0.02008 0.000001000.00000 206 D72 -0.00619 -0.02937 0.000001000.00000 207 D73 -0.01252 -0.01609 0.000001000.00000 208 D74 0.00508 -0.01361 0.000001000.00000 209 D75 -0.00589 0.00728 0.000001000.00000 210 D76 0.01186 -0.01488 0.000001000.00000 211 D77 -0.01668 -0.02480 0.000001000.00000 212 D78 -0.01302 0.01221 0.000001000.00000 213 D79 -0.00188 -0.02067 0.000001000.00000 214 D80 0.01314 -0.00381 0.000001000.00000 215 D81 -0.00799 -0.00328 0.000001000.00000 216 D82 -0.00831 -0.01026 0.000001000.00000 217 D83 0.00328 -0.10415 0.000001000.00000 218 D84 -0.00275 -0.12330 0.000001000.00000 219 D85 -0.04808 -0.11840 0.000001000.00000 220 D86 0.00807 -0.12006 0.000001000.00000 221 D87 0.00205 -0.13920 0.000001000.00000 222 D88 -0.04329 -0.13431 0.000001000.00000 223 D89 -0.02129 -0.11783 0.000001000.00000 224 D90 -0.02731 -0.13698 0.000001000.00000 225 D91 -0.07264 -0.13208 0.000001000.00000 226 D92 0.00687 -0.12652 0.000001000.00000 227 D93 0.00085 -0.14567 0.000001000.00000 228 D94 -0.04449 -0.14077 0.000001000.00000 229 D95 -0.26151 -0.08559 0.000001000.00000 230 D96 -0.26754 -0.10474 0.000001000.00000 231 D97 -0.31287 -0.09984 0.000001000.00000 232 D98 0.00413 -0.12526 0.000001000.00000 233 D99 -0.00190 -0.14441 0.000001000.00000 234 D100 -0.04723 -0.13952 0.000001000.00000 235 D101 0.04361 -0.00706 0.000001000.00000 236 D102 0.03240 0.01835 0.000001000.00000 237 D103 0.03620 0.00034 0.000001000.00000 238 D104 0.02500 0.02575 0.000001000.00000 239 D105 -0.00900 0.01885 0.000001000.00000 240 D106 0.26727 -0.01573 0.000001000.00000 241 D107 -0.00132 0.02487 0.000001000.00000 242 D108 -0.01045 0.02746 0.000001000.00000 243 D109 -0.01366 0.01000 0.000001000.00000 244 D110 0.02833 0.03625 0.000001000.00000 245 D111 0.00003 0.01637 0.000001000.00000 246 D112 -0.00318 -0.00109 0.000001000.00000 247 D113 0.03881 0.02516 0.000001000.00000 248 D114 -0.04201 0.03516 0.000001000.00000 249 D115 -0.04521 0.01770 0.000001000.00000 250 D116 -0.00322 0.04395 0.000001000.00000 251 D117 -0.01121 -0.00159 0.000001000.00000 252 D118 -0.02372 -0.00348 0.000001000.00000 253 D119 0.04978 -0.01811 0.000001000.00000 254 D120 -0.01744 -0.00532 0.000001000.00000 255 D121 -0.00677 0.00866 0.000001000.00000 256 D122 0.03080 -0.02034 0.000001000.00000 257 D123 0.01829 -0.02223 0.000001000.00000 258 D124 0.09179 -0.03685 0.000001000.00000 259 D125 0.02457 -0.02407 0.000001000.00000 260 D126 0.03524 -0.01009 0.000001000.00000 261 D127 0.02221 0.00519 0.000001000.00000 262 D128 0.03467 0.00553 0.000001000.00000 263 D129 -0.00671 -0.00027 0.000001000.00000 264 D130 -0.01774 -0.01818 0.000001000.00000 265 D131 -0.00528 -0.01784 0.000001000.00000 266 D132 -0.04665 -0.02364 0.000001000.00000 267 D133 -0.03381 0.15589 0.000001000.00000 268 D134 -0.10763 0.18168 0.000001000.00000 269 D135 0.06978 0.14972 0.000001000.00000 270 D136 -0.00405 0.17551 0.000001000.00000 271 D137 0.08715 0.14024 0.000001000.00000 272 D138 0.01333 0.16603 0.000001000.00000 273 D139 -0.00970 0.02714 0.000001000.00000 274 D140 -0.01379 0.02516 0.000001000.00000 275 D141 0.05313 0.00899 0.000001000.00000 276 D142 0.04904 0.00702 0.000001000.00000 277 D143 -0.00753 0.02114 0.000001000.00000 278 D144 -0.01162 0.01917 0.000001000.00000 279 D145 -0.02204 0.02991 0.000001000.00000 280 D146 -0.02613 0.02793 0.000001000.00000 281 D147 -0.01152 0.01052 0.000001000.00000 282 D148 -0.01561 0.00854 0.000001000.00000 283 D149 0.00861 0.00001 0.000001000.00000 284 D150 0.00398 -0.02039 0.000001000.00000 285 D151 0.01397 0.02175 0.000001000.00000 286 D152 -0.04624 -0.00106 0.000001000.00000 287 D153 -0.01414 0.00352 0.000001000.00000 288 D154 0.01242 0.01522 0.000001000.00000 289 D155 -0.04779 -0.00758 0.000001000.00000 290 D156 -0.01569 -0.00301 0.000001000.00000 291 D157 0.01526 -0.00925 0.000001000.00000 292 D158 0.01119 -0.01923 0.000001000.00000 293 D159 0.01787 0.02242 0.000001000.00000 294 D160 0.01380 0.01243 0.000001000.00000 295 D161 -0.00280 0.00006 0.000001000.00000 296 D162 -0.00687 -0.00993 0.000001000.00000 297 D163 -0.02329 -0.01513 0.000001000.00000 298 D164 -0.00201 -0.02423 0.000001000.00000 299 D165 -0.00827 0.00172 0.000001000.00000 300 D166 0.01300 -0.00738 0.000001000.00000 301 D167 -0.02971 -0.00472 0.000001000.00000 302 D168 -0.00844 -0.01383 0.000001000.00000 303 D169 -0.00603 0.00414 0.000001000.00000 304 D170 0.06746 -0.01049 0.000001000.00000 305 D171 0.00619 0.00698 0.000001000.00000 306 D172 -0.03518 0.00119 0.000001000.00000 307 D173 -0.18276 0.16599 0.000001000.00000 308 D174 -0.07917 0.15982 0.000001000.00000 309 D175 -0.06179 0.15034 0.000001000.00000 RFO step: Lambda0=4.277458554D-03 Lambda=-4.41489417D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.03273704 RMS(Int)= 0.00192414 Iteration 2 RMS(Cart)= 0.00160985 RMS(Int)= 0.00088432 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00088430 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76165 0.00544 0.00000 0.00300 0.00121 2.76286 R2 3.86380 -0.01192 0.00000 -0.05398 -0.05474 3.80906 R3 2.82689 -0.00086 0.00000 -0.00558 -0.00594 2.82095 R4 4.52580 0.00840 0.00000 0.03210 0.03180 4.55761 R5 4.48638 -0.00606 0.00000 -0.02831 -0.02816 4.45822 R6 2.08294 -0.00053 0.00000 -0.00335 -0.00335 2.07959 R7 2.58744 -0.00472 0.00000 -0.00985 -0.01137 2.57607 R8 4.71892 0.00870 0.00000 0.03672 0.03659 4.75551 R9 4.60174 0.00722 0.00000 0.01628 0.01699 4.61873 R10 2.07370 -0.00007 0.00000 -0.00096 -0.00096 2.07274 R11 2.80362 0.00530 0.00000 0.01002 0.00934 2.81296 R12 4.18227 0.00880 0.00000 0.04534 0.04526 4.22753 R13 4.73966 0.01005 0.00000 0.06313 0.06305 4.80271 R14 4.84290 0.00900 0.00000 0.03200 0.03171 4.87461 R15 2.08275 -0.00087 0.00000 -0.00023 -0.00028 2.08248 R16 3.55107 -0.00813 0.00000 -0.11104 -0.11186 3.43921 R17 2.83896 0.00036 0.00000 -0.01126 -0.00970 2.82926 R18 4.19984 0.01044 0.00000 0.04301 0.04289 4.24272 R19 3.96423 -0.00100 0.00000 -0.03319 -0.03317 3.93106 R20 4.94173 0.01241 0.00000 0.06658 0.06655 5.00829 R21 2.10065 -0.00035 0.00000 0.00152 0.00133 2.10198 R22 2.75498 0.00068 0.00000 0.01127 0.01197 2.76694 R23 2.77313 0.01542 0.00000 0.02825 0.02932 2.80245 R24 2.07017 -0.00092 0.00000 0.00284 0.00345 2.07362 R25 2.76317 0.01470 0.00000 0.03501 0.03538 2.79856 R26 2.06418 -0.00114 0.00000 -0.00201 -0.00189 2.06230 R27 2.84538 0.00257 0.00000 -0.00133 -0.00377 2.84162 R28 2.08703 0.00285 0.00000 0.00320 0.00320 2.09023 R29 2.16793 0.00002 0.00000 0.00040 0.00116 2.16909 R30 3.94386 0.00140 0.00000 0.02808 0.02758 3.97144 R31 2.09760 0.00373 0.00000 0.00450 0.00450 2.10210 R32 2.16084 -0.00361 0.00000 -0.00417 0.00045 2.16129 R33 2.65287 -0.00052 0.00000 -0.00574 -0.00548 2.64739 R34 2.31270 0.00195 0.00000 -0.00080 -0.00028 2.31242 R35 4.62579 0.00410 0.00000 0.02890 0.02921 4.65500 R36 4.73197 0.00341 0.00000 0.01395 0.01426 4.74624 R37 2.68697 -0.00128 0.00000 -0.00555 -0.00507 2.68190 R38 2.31239 -0.00053 0.00000 -0.00380 -0.00380 2.30859 R39 4.44798 0.00753 0.00000 0.06725 0.06761 4.51559 R40 4.44495 0.00414 0.00000 -0.00674 -0.00659 4.43835 R41 3.64769 0.00915 0.00000 0.08810 0.08696 3.73464 A1 1.71024 0.00212 0.00000 -0.00634 -0.00586 1.70437 A2 1.89944 0.00096 0.00000 -0.02142 -0.02131 1.87812 A3 2.18481 0.00243 0.00000 -0.00323 -0.00283 2.18198 A4 2.06176 -0.00026 0.00000 0.01436 0.01386 2.07562 A5 1.89092 -0.00087 0.00000 0.01961 0.01780 1.90872 A6 1.83648 -0.00199 0.00000 -0.01706 -0.01677 1.81971 A7 2.49972 0.00194 0.00000 0.02132 0.01924 2.51895 A8 1.72070 -0.00155 0.00000 0.01961 0.01822 1.73892 A9 2.02852 0.00006 0.00000 0.01014 0.01135 2.03987 A10 0.99176 0.00320 0.00000 0.00805 0.00789 0.99965 A11 1.60044 -0.00217 0.00000 -0.01816 -0.01795 1.58250 A12 1.53308 -0.00209 0.00000 -0.01537 -0.01508 1.51800 A13 2.03322 -0.00059 0.00000 -0.00862 -0.00912 2.02410 A14 1.76833 -0.00099 0.00000 0.00401 0.00390 1.77223 A15 2.10988 0.00082 0.00000 0.00205 0.00225 2.11213 A16 1.75378 0.00058 0.00000 0.00409 0.00424 1.75802 A17 2.13995 -0.00024 0.00000 0.00671 0.00697 2.14692 A18 1.62697 -0.00146 0.00000 -0.00932 -0.00913 1.61784 A19 1.69058 -0.00149 0.00000 -0.00456 -0.00436 1.68622 A20 2.04458 -0.00118 0.00000 0.00039 0.00041 2.04499 A21 1.77932 -0.00051 0.00000 -0.00516 -0.00519 1.77413 A22 2.20070 -0.00109 0.00000 -0.01652 -0.01665 2.18405 A23 2.14299 0.00112 0.00000 0.00146 0.00117 2.14416 A24 1.74825 -0.00106 0.00000 -0.01392 -0.01382 1.73443 A25 2.09162 -0.00013 0.00000 -0.00362 -0.00352 2.08810 A26 0.91532 -0.00168 0.00000 -0.01178 -0.01155 0.90377 A27 1.60008 -0.00129 0.00000 0.00169 0.00172 1.60180 A28 1.73355 0.00210 0.00000 0.01073 0.01057 1.74412 A29 1.87155 0.00146 0.00000 0.01009 0.00984 1.88139 A30 2.27643 0.00206 0.00000 0.01620 0.01578 2.29221 A31 2.01166 -0.00208 0.00000 -0.01744 -0.01763 1.99403 A32 1.96347 -0.00116 0.00000 0.00089 0.00058 1.96405 A33 1.11843 0.00222 0.00000 0.00198 0.00153 1.11996 A34 1.75870 -0.00089 0.00000 0.00314 0.00312 1.76182 A35 2.58169 0.00217 0.00000 0.01049 0.00941 2.59110 A36 1.76242 -0.00162 0.00000 0.00108 0.00073 1.76314 A37 3.06628 0.00126 0.00000 0.00231 0.00138 3.06767 A38 2.09030 0.00061 0.00000 -0.00471 -0.00404 2.08626 A39 1.12517 0.00257 0.00000 0.00535 0.00494 1.13012 A40 1.35092 0.00217 0.00000 0.00197 0.00190 1.35282 A41 1.43805 -0.00051 0.00000 -0.00607 -0.00571 1.43234 A42 1.93542 -0.00049 0.00000 -0.01211 -0.01271 1.92271 A43 1.84204 -0.00159 0.00000 -0.00126 -0.00142 1.84062 A44 2.20354 -0.00015 0.00000 -0.00704 -0.00760 2.19594 A45 2.22927 0.00079 0.00000 -0.00196 -0.00434 2.22493 A46 1.84879 0.00089 0.00000 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-0.00504 D119 2.98764 -0.00435 0.00000 -0.04389 -0.04419 2.94345 D120 2.39075 0.00094 0.00000 0.00390 0.00423 2.39499 D121 1.60184 0.00132 0.00000 0.01420 0.01360 1.61544 D122 -1.84196 -0.00687 0.00000 -0.07677 -0.07683 -1.91879 D123 2.99382 -0.00588 0.00000 -0.07139 -0.07132 2.92249 D124 -0.28670 -0.01189 0.00000 -0.12563 -0.12551 -0.41220 D125 -0.88359 -0.00661 0.00000 -0.07784 -0.07708 -0.96067 D126 -1.67250 -0.00623 0.00000 -0.06753 -0.06771 -1.74021 D127 -1.35602 -0.00232 0.00000 -0.01689 -0.01601 -1.37204 D128 -0.09899 -0.00385 0.00000 -0.02044 -0.02019 -0.11918 D129 3.05357 -0.00052 0.00000 -0.00213 -0.00166 3.05191 D130 2.05094 0.00630 0.00000 0.03666 0.03718 2.08813 D131 -2.97521 0.00477 0.00000 0.03311 0.03301 -2.94220 D132 0.17735 0.00810 0.00000 0.05142 0.05154 0.22889 D133 -0.02365 0.00025 0.00000 0.11992 0.11797 0.09432 D134 -2.32361 0.00417 0.00000 0.16931 0.16849 -2.15512 D135 2.59822 -0.00562 0.00000 0.05464 0.05379 2.65201 D136 0.29826 -0.00170 0.00000 0.10402 0.10430 0.40256 D137 -1.74489 -0.00639 0.00000 0.05546 0.05427 -1.69062 D138 2.23833 -0.00248 0.00000 0.10485 0.10479 2.34312 D139 0.07541 0.00230 0.00000 0.03025 0.03018 0.10559 D140 -1.13488 0.00275 0.00000 0.03734 0.03720 -1.09768 D141 1.16410 -0.00465 0.00000 -0.03095 -0.03051 1.13359 D142 -0.04619 -0.00419 0.00000 -0.02386 -0.02348 -0.06968 D143 -1.86261 0.00052 0.00000 0.01402 0.01454 -1.84807 D144 -3.07290 0.00098 0.00000 0.02111 0.02157 -3.05134 D145 -0.24847 0.00331 0.00000 0.04129 0.04126 -0.20721 D146 -1.45876 0.00376 0.00000 0.04838 0.04828 -1.41048 D147 -0.76061 0.00193 0.00000 0.01845 0.01875 -0.74187 D148 -1.97091 0.00238 0.00000 0.02554 0.02577 -1.94514 D149 2.58239 0.00026 0.00000 -0.00318 -0.00344 2.57895 D150 -2.64050 -0.00116 0.00000 -0.02765 -0.02808 -2.66858 D151 0.08480 -0.00199 0.00000 0.00557 0.00558 0.09037 D152 -0.98919 0.00518 0.00000 0.03550 0.03551 -0.95368 D153 2.14386 0.00258 0.00000 0.02127 0.02117 2.16503 D154 1.16375 -0.00227 0.00000 -0.00238 -0.00269 1.16106 D155 0.08977 0.00490 0.00000 0.02755 0.02724 0.11701 D156 -3.06037 0.00230 0.00000 0.01331 0.01290 -3.04747 D157 -0.87055 0.00120 0.00000 -0.01065 -0.01068 -0.88123 D158 -3.04431 0.00016 0.00000 -0.01321 -0.01301 -3.05732 D159 -2.84186 -0.00049 0.00000 0.00969 0.01002 -2.83184 D160 1.26756 -0.00153 0.00000 0.00713 0.00769 1.27526 D161 1.26074 0.00112 0.00000 -0.00334 -0.00349 1.25724 D162 -0.91303 0.00008 0.00000 -0.00590 -0.00581 -0.91884 D163 0.77199 -0.00028 0.00000 -0.00478 -0.00519 0.76680 D164 3.02507 -0.00105 0.00000 -0.02497 -0.02429 3.00078 D165 2.74663 0.00206 0.00000 0.01262 0.01183 2.75846 D166 -1.28348 0.00129 0.00000 -0.00758 -0.00727 -1.29074 D167 -1.28969 0.00154 0.00000 0.00951 0.00934 -1.28035 D168 0.96339 0.00077 0.00000 -0.01069 -0.00975 0.95363 D169 -1.92809 0.00124 0.00000 0.01104 0.01088 -1.91722 D170 1.07458 -0.00478 0.00000 -0.04320 -0.04331 1.03127 D171 1.73312 -0.00161 0.00000 0.00257 0.00181 1.73494 D172 -1.39750 0.00172 0.00000 0.02088 0.02034 -1.37716 D173 1.96024 0.00320 0.00000 0.14923 0.14866 2.10891 D174 -1.70107 -0.00267 0.00000 0.08395 0.08448 -1.61659 D175 0.23900 -0.00344 0.00000 0.08477 0.08497 0.32397 Item Value Threshold Converged? Maximum Force 0.015423 0.000450 NO RMS Force 0.003425 0.000300 NO Maximum Displacement 0.235607 0.001800 NO RMS Displacement 0.032887 0.001200 NO Predicted change in Energy=-1.831152D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638335 0.724058 2.579565 2 6 0 -0.962921 2.016569 2.475629 3 6 0 0.398605 1.976050 2.421636 4 6 0 1.037793 0.632152 2.387389 5 6 0 0.414286 0.028717 0.787597 6 6 0 -1.048609 -0.030395 0.805888 7 6 0 -0.985275 -0.039222 3.683788 8 6 0 0.507359 -0.156444 3.544242 9 6 0 0.748909 1.385942 0.292381 10 8 0 -0.421624 2.105736 0.019646 11 6 0 -1.530555 1.244719 0.227122 12 8 0 -2.619845 1.709229 -0.073077 13 1 0 -1.648604 -0.936687 0.903978 14 1 0 1.093002 -0.825566 0.904367 15 8 0 1.800218 2.011114 0.256402 16 1 0 -2.737482 0.692821 2.535494 17 1 0 -1.543299 -0.875842 4.144375 18 1 0 0.899218 -1.197501 3.537958 19 1 0 2.132881 0.651931 2.193382 20 1 0 1.018936 2.877973 2.294645 21 1 0 -1.534925 2.951632 2.436362 22 1 0 -1.088752 0.784008 4.476953 23 1 0 0.918275 0.330266 4.494147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462044 0.000000 3 C 2.396153 1.363198 0.000000 4 C 2.684593 2.434595 1.488555 0.000000 5 C 2.812099 2.949188 2.542132 1.819954 0.000000 6 C 2.015665 2.642998 2.954808 2.700591 1.464203 7 C 1.492781 2.384623 2.751267 2.494834 3.217345 8 C 2.511949 2.832956 2.412385 1.497181 2.764424 9 C 3.371681 2.845105 2.237111 2.245153 1.482994 10 O 3.153190 2.516507 2.541486 3.147627 2.366961 11 C 2.411782 2.444124 3.012042 3.411511 2.361186 12 O 2.995068 3.055447 3.925025 4.537874 3.573630 13 H 2.359188 3.414962 3.870191 3.446519 2.280584 14 H 3.559189 3.843621 3.260881 2.080227 1.097311 15 O 4.344796 3.544000 2.579533 2.650271 2.476465 16 H 1.100473 2.214714 3.390380 3.778665 3.664672 17 H 2.239943 3.389335 3.856437 3.467431 3.989777 18 H 3.324167 3.863464 3.401207 2.165789 3.050124 19 H 3.791625 3.394981 2.193880 1.112317 2.306122 20 H 3.432436 2.168532 1.101999 2.247813 3.279490 21 H 2.234567 1.096847 2.165760 3.464284 3.880887 22 H 1.976289 2.353792 2.803127 2.985218 4.054742 23 H 3.218223 3.233718 2.697029 2.131630 3.752793 6 7 8 9 10 6 C 0.000000 7 C 2.878611 0.000000 8 C 3.152064 1.503718 0.000000 9 C 2.345372 4.066956 3.607201 0.000000 10 O 2.361005 4.283047 4.289900 1.400941 0.000000 11 C 1.480932 3.727517 4.137588 2.284766 1.419199 12 O 2.503528 4.454541 5.132751 3.403906 2.235619 13 H 1.091320 2.995462 3.496848 3.393630 3.397626 14 H 2.286591 3.558477 2.785613 2.320279 3.416044 15 O 3.547607 4.869274 4.144838 1.223678 2.236423 16 H 2.523266 2.219166 3.502544 4.203200 3.699867 17 H 3.479223 1.106103 2.254527 5.020731 5.211656 18 H 3.552517 2.216798 1.112382 4.150968 5.003451 19 H 3.537314 3.524472 2.262878 2.463322 3.655705 20 H 3.866490 3.802184 3.321278 2.511599 2.801283 21 H 3.433284 3.286852 3.880523 3.501991 2.792042 22 H 3.760529 1.147834 2.074118 4.609768 4.696766 23 H 4.195470 2.101596 1.143704 4.335663 4.996878 11 12 13 14 15 11 C 0.000000 12 O 1.221655 0.000000 13 H 2.287051 2.983088 0.000000 14 H 3.409955 4.600632 2.743858 0.000000 15 O 3.417934 4.442595 4.582932 2.994456 0.000000 16 H 2.662676 2.802064 2.550057 4.431556 5.246225 17 H 4.454415 5.062454 3.242678 4.177351 5.884723 18 H 4.778062 5.820005 3.673863 2.666775 4.677138 19 H 4.199803 5.370579 4.299523 2.219438 2.389548 20 H 3.666344 4.495865 4.858122 3.956584 2.348676 21 H 2.791830 3.002983 4.180927 4.849767 4.093896 22 H 4.297500 4.889075 4.005043 4.484880 5.259752 23 H 5.004048 5.939644 4.591661 3.775314 4.643443 16 17 18 19 20 16 H 0.000000 17 H 2.544656 0.000000 18 H 4.219460 2.537144 0.000000 19 H 4.882535 4.433370 2.598116 0.000000 20 H 4.352421 4.906901 4.262586 2.491263 0.000000 21 H 2.560898 4.191293 4.934964 4.335951 2.558851 22 H 2.548703 1.752804 2.959749 3.951083 3.686395 23 H 4.163211 2.763401 1.802424 2.621499 3.367306 21 22 23 21 H 0.000000 22 H 3.010262 0.000000 23 H 4.138144 2.057750 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 -0.831147 -1.469646 -0.219222 2 6 0 -0.334992 -0.633556 -1.311172 3 6 0 -0.541459 0.707285 -1.177659 4 6 0 -1.164623 1.176114 0.090277 5 6 0 0.138199 0.708593 1.271933 6 6 0 0.354324 -0.739178 1.238166 7 6 0 -2.245148 -1.072177 0.047261 8 6 0 -2.428681 0.399892 0.293226 9 6 0 1.071608 1.271181 0.266192 10 8 0 1.811958 0.245830 -0.336446 11 6 0 1.472777 -0.977876 0.297292 12 8 0 2.120617 -1.950791 -0.057924 13 1 0 0.005936 -1.453142 1.986404 14 1 0 -0.430103 1.255414 2.034895 15 8 0 1.171757 2.385940 -0.228449 16 1 0 -0.611522 -2.547900 -0.232389 17 1 0 -2.898378 -1.786022 0.583153 18 1 0 -2.911499 0.658763 1.261351 19 1 0 -1.174325 2.281588 0.213081 20 1 0 -0.172439 1.444666 -1.908752 21 1 0 0.177570 -1.076222 -2.173959 22 1 0 -2.607451 -1.181955 -1.036349 23 1 0 -3.157609 0.733186 -0.522640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2921724 1.0420536 0.7505987 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 483.6918445395 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=895364. SCF Done: E(RAM1) = 0.468383437783E-02 A.U. after 14 cycles Convg = 0.3593D-08 -V/T = 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015301271 -0.015628456 -0.026369774 2 6 0.009517029 0.007818905 0.014808667 3 6 -0.006168078 0.010398398 0.031958863 4 6 -0.026263611 0.007210975 0.001635899 5 6 0.016634263 0.008918598 0.073697401 6 6 -0.021186547 0.016062967 0.054401684 7 6 -0.010205799 0.023513664 0.019340224 8 6 0.016818250 -0.010881424 0.007934666 9 6 0.005399723 0.004662653 -0.062015539 10 8 -0.005308887 -0.004571862 -0.020667236 11 6 0.002214765 -0.002436693 -0.030967752 12 8 -0.001381362 -0.000040828 0.000012982 13 1 0.002189002 -0.002465421 -0.012701492 14 1 -0.004136421 -0.009231239 -0.028741698 15 8 0.009319621 0.004335656 -0.019494273 16 1 -0.000139110 -0.001436090 -0.004234724 17 1 0.002602840 -0.012461785 -0.012690664 18 1 -0.003727095 -0.005000835 -0.002987771 19 1 -0.000207740 -0.003752467 0.008959680 20 1 -0.000957568 -0.000630678 0.004503134 21 1 -0.001016238 -0.000402294 -0.001806198 22 1 -0.003630566 -0.007601911 0.012142230 23 1 0.004332258 -0.006379831 -0.006718307 ------------------------------------------------------------------- Cartesian Forces: Max 0.073697401 RMS 0.017925589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013570016 RMS 0.003138838 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00023 0.01084 0.01517 0.02100 0.02319 Eigenvalues --- 0.02430 0.02948 0.03004 0.03211 0.03285 Eigenvalues --- 0.03449 0.03704 0.03777 0.03891 0.04152 Eigenvalues --- 0.04406 0.04447 0.04837 0.04997 0.05367 Eigenvalues --- 0.05477 0.05686 0.05883 0.06539 0.06738 Eigenvalues --- 0.06941 0.07318 0.07575 0.07711 0.07776 Eigenvalues --- 0.07970 0.08643 0.08949 0.09052 0.09673 Eigenvalues --- 0.10977 0.11009 0.12053 0.12645 0.12995 Eigenvalues --- 0.16897 0.19403 0.20842 0.22312 0.22869 Eigenvalues --- 0.24918 0.25574 0.26729 0.27028 0.27433 Eigenvalues --- 0.28230 0.30337 0.33706 0.33716 0.34516 Eigenvalues --- 0.34898 0.36107 0.37230 0.37312 0.42022 Eigenvalues --- 0.71090 0.86590 1.021761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D27 D134 D23 D173 D136 1 0.18397 -0.17193 0.16173 -0.15918 -0.15597 D31 R16 D19 D24 D138 1 0.15403 0.15316 0.15259 0.14996 -0.14875 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.6210 Tangent TS vect // Eig F Eigenval 1 R1 -0.02150 0.00760 0.02898 0.01517 2 R2 0.05357 -0.12954 -0.02467 0.01084 3 R3 0.02682 0.00515 -0.01514 0.00023 4 R4 -0.09836 -0.00206 -0.00831 0.02100 5 R5 0.02292 -0.07382 0.00115 0.02319 6 R6 -0.00024 0.00038 -0.02543 0.02430 7 R7 0.03190 -0.00602 0.00019 0.02948 8 R8 -0.07937 0.02771 -0.00186 0.03004 9 R9 -0.06716 0.00482 -0.00196 0.03211 10 R10 0.00097 0.00214 -0.00030 0.03285 11 R11 -0.02444 0.00981 0.00055 0.03449 12 R12 -0.08765 0.02327 0.00021 0.03704 13 R13 -0.09305 0.05082 0.00142 0.03777 14 R14 -0.06717 0.01304 0.00356 0.03891 15 R15 0.00035 -0.00249 -0.00876 0.04152 16 R16 0.04616 -0.11365 -0.00218 0.04406 17 R17 0.00779 0.00083 -0.00199 0.04447 18 R18 -0.10920 0.02694 0.00026 0.04837 19 R19 -0.00383 -0.04330 -0.00026 0.04997 20 R20 -0.10355 0.04648 -0.00032 0.05367 21 R21 -0.00222 -0.00114 -0.00046 0.05477 22 R22 0.16514 0.01378 -0.00687 0.05686 23 R23 -0.23863 0.03121 -0.00218 0.05883 24 R24 -0.00418 0.00485 0.00252 0.06539 25 R25 -0.26547 0.05825 -0.00171 0.06738 26 R26 -0.00486 0.00053 0.00253 0.06941 27 R27 -0.01612 -0.00235 0.00582 0.07318 28 R28 -0.01235 0.00491 0.00055 0.07575 29 R29 -0.02954 -0.01142 -0.00271 0.07711 30 R30 0.19293 0.01232 -0.00015 0.07776 31 R31 -0.01449 0.00551 -0.00152 0.07970 32 R32 -0.01836 -0.01241 -0.00151 0.08643 33 R33 0.00532 -0.00014 0.00575 0.08949 34 R34 0.00235 -0.00137 -0.00253 0.09052 35 R35 -0.03911 0.03896 0.00029 0.09673 36 R36 -0.03325 0.02740 0.00032 0.10977 37 R37 -0.00119 -0.00712 0.00372 0.11009 38 R38 -0.00174 -0.00364 -0.00135 0.12053 39 R39 -0.05682 0.06785 0.00294 0.12645 40 R40 -0.02161 0.01388 0.00099 0.12995 41 R41 -0.15439 0.10561 -0.00074 0.16897 42 A1 -0.02054 0.00883 0.00497 0.19403 43 A2 0.00949 -0.00191 0.00329 0.20842 44 A3 -0.02454 0.01563 0.00232 0.22312 45 A4 -0.01012 -0.01838 0.00389 0.22869 46 A5 0.00398 0.00496 -0.00300 0.24918 47 A6 -0.00141 0.00876 0.00519 0.25574 48 A7 -0.04999 0.02443 -0.00133 0.26729 49 A8 0.00929 0.00924 0.00337 0.27028 50 A9 0.01272 0.00191 0.00296 0.27433 51 A10 -0.05200 0.01369 -0.00309 0.28230 52 A11 0.01979 -0.01319 -0.00734 0.30337 53 A12 0.00315 0.00015 0.00027 0.33706 54 A13 -0.00233 -0.00712 -0.00002 0.33716 55 A14 -0.00533 -0.00855 -0.00055 0.34516 56 A15 -0.00149 0.00404 0.00522 0.34898 57 A16 -0.00790 0.00891 -0.00627 0.36107 58 A17 0.00382 0.00309 0.00024 0.37230 59 A18 0.01896 -0.00252 0.00388 0.37312 60 A19 0.01954 -0.00540 0.00837 0.42022 61 A20 0.01305 -0.00326 0.00110 0.71090 62 A21 0.00737 -0.00599 0.00350 0.86590 63 A22 0.01387 -0.01348 0.00434 1.02176 64 A23 -0.01372 -0.00148 0.000001000.00000 65 A24 0.00405 -0.00883 0.000001000.00000 66 A25 0.00281 0.00468 0.000001000.00000 67 A26 0.01704 -0.00790 0.000001000.00000 68 A27 0.01484 0.01219 0.000001000.00000 69 A28 -0.02641 0.00369 0.000001000.00000 70 A29 0.01159 -0.01137 0.000001000.00000 71 A30 -0.02741 0.00923 0.000001000.00000 72 A31 0.01531 -0.01680 0.000001000.00000 73 A32 0.03954 0.00756 0.000001000.00000 74 A33 -0.04641 0.00700 0.000001000.00000 75 A34 -0.00562 0.02374 0.000001000.00000 76 A35 -0.00771 0.00999 0.000001000.00000 77 A36 0.02692 0.02316 0.000001000.00000 78 A37 0.00748 0.00000 0.000001000.00000 79 A38 -0.03227 -0.00227 0.000001000.00000 80 A39 -0.04008 0.00251 0.000001000.00000 81 A40 -0.04317 -0.00024 0.000001000.00000 82 A41 -0.00635 0.00525 0.000001000.00000 83 A42 -0.01663 -0.00338 0.000001000.00000 84 A43 -0.02063 0.00244 0.000001000.00000 85 A44 0.01104 0.00866 0.000001000.00000 86 A45 0.02009 -0.02821 0.000001000.00000 87 A46 -0.02880 0.01380 0.000001000.00000 88 A47 0.01105 -0.01171 0.000001000.00000 89 A48 -0.00120 0.01863 0.000001000.00000 90 A49 0.00403 -0.03191 0.000001000.00000 91 A50 0.03575 -0.01604 0.000001000.00000 92 A51 -0.02443 -0.02825 0.000001000.00000 93 A52 -0.09623 0.06687 0.000001000.00000 94 A53 -0.09014 0.02086 0.000001000.00000 95 A54 0.05910 -0.07901 0.000001000.00000 96 A55 -0.05244 0.05703 0.000001000.00000 97 A56 0.02139 0.08924 0.000001000.00000 98 A57 0.11323 0.01044 0.000001000.00000 99 A58 -0.01052 0.05852 0.000001000.00000 100 A59 -0.01781 0.00666 0.000001000.00000 101 A60 0.10511 -0.02616 0.000001000.00000 102 A61 -0.19554 0.04373 0.000001000.00000 103 A62 -0.05742 -0.04880 0.000001000.00000 104 A63 0.00708 0.02171 0.000001000.00000 105 A64 0.06331 -0.04597 0.000001000.00000 106 A65 0.01312 -0.01129 0.000001000.00000 107 A66 0.00491 0.00384 0.000001000.00000 108 A67 0.01045 -0.00330 0.000001000.00000 109 A68 0.01216 -0.00266 0.000001000.00000 110 A69 0.00091 -0.00028 0.000001000.00000 111 A70 0.04101 -0.03661 0.000001000.00000 112 A71 0.06619 -0.05145 0.000001000.00000 113 A72 -0.00155 -0.00447 0.000001000.00000 114 A73 0.00455 0.00119 0.000001000.00000 115 A74 -0.01306 0.01900 0.000001000.00000 116 A75 0.01103 -0.01193 0.000001000.00000 117 A76 0.01033 -0.00822 0.000001000.00000 118 A77 0.01138 -0.00977 0.000001000.00000 119 A78 -0.00300 0.01326 0.000001000.00000 120 A79 -0.00304 0.00907 0.000001000.00000 121 A80 -0.02159 0.01650 0.000001000.00000 122 A81 0.05972 -0.04418 0.000001000.00000 123 A82 -0.02120 0.02487 0.000001000.00000 124 A83 0.00602 -0.00450 0.000001000.00000 125 A84 -0.01087 -0.01014 0.000001000.00000 126 A85 0.00575 0.01428 0.000001000.00000 127 A86 0.01230 -0.01089 0.000001000.00000 128 A87 0.01096 -0.00426 0.000001000.00000 129 A88 0.01323 -0.01552 0.000001000.00000 130 A89 -0.00142 0.04159 0.000001000.00000 131 A90 -0.02264 0.02811 0.000001000.00000 132 A91 0.00256 0.02922 0.000001000.00000 133 A92 -0.01256 0.02323 0.000001000.00000 134 A93 0.14669 0.01552 0.000001000.00000 135 D1 -0.03581 0.00652 0.000001000.00000 136 D2 -0.05408 0.01487 0.000001000.00000 137 D3 -0.03508 0.00756 0.000001000.00000 138 D4 -0.03708 0.01493 0.000001000.00000 139 D5 -0.05535 0.02328 0.000001000.00000 140 D6 -0.03635 0.01597 0.000001000.00000 141 D7 -0.04196 -0.00709 0.000001000.00000 142 D8 -0.06023 0.00126 0.000001000.00000 143 D9 -0.04124 -0.00605 0.000001000.00000 144 D10 -0.01730 -0.00310 0.000001000.00000 145 D11 -0.03557 0.00525 0.000001000.00000 146 D12 -0.01658 -0.00206 0.000001000.00000 147 D13 0.02961 -0.01347 0.000001000.00000 148 D14 0.02693 -0.01661 0.000001000.00000 149 D15 0.01026 -0.02710 0.000001000.00000 150 D16 0.05832 -0.02118 0.000001000.00000 151 D17 -0.07839 0.20812 0.000001000.00000 152 D18 -0.03924 0.07175 0.000001000.00000 153 D19 0.03326 -0.04784 0.000001000.00000 154 D20 0.04083 -0.00987 0.000001000.00000 155 D21 -0.09589 0.21944 0.000001000.00000 156 D22 -0.05674 0.08307 0.000001000.00000 157 D23 0.01577 -0.03653 0.000001000.00000 158 D24 0.07329 -0.01550 0.000001000.00000 159 D25 -0.06342 0.21380 0.000001000.00000 160 D26 -0.02427 0.07743 0.000001000.00000 161 D27 0.04823 -0.04216 0.000001000.00000 162 D28 0.03988 0.00139 0.000001000.00000 163 D29 -0.09684 0.23070 0.000001000.00000 164 D30 -0.05769 0.09432 0.000001000.00000 165 D31 0.01482 -0.02527 0.000001000.00000 166 D32 0.05053 0.00663 0.000001000.00000 167 D33 -0.08618 0.23593 0.000001000.00000 168 D34 -0.04704 0.09956 0.000001000.00000 169 D35 0.02547 -0.02003 0.000001000.00000 170 D36 -0.03375 0.01562 0.000001000.00000 171 D37 -0.02604 -0.01661 0.000001000.00000 172 D38 -0.03185 0.00605 0.000001000.00000 173 D39 -0.02413 -0.02618 0.000001000.00000 174 D40 -0.01986 -0.00342 0.000001000.00000 175 D41 -0.01215 -0.03565 0.000001000.00000 176 D42 -0.01144 0.00942 0.000001000.00000 177 D43 -0.02090 0.00868 0.000001000.00000 178 D44 -0.01433 0.01610 0.000001000.00000 179 D45 0.00999 0.00917 0.000001000.00000 180 D46 0.00796 0.00923 0.000001000.00000 181 D47 -0.00150 0.00849 0.000001000.00000 182 D48 0.00507 0.01590 0.000001000.00000 183 D49 0.02939 0.00898 0.000001000.00000 184 D50 -0.01215 0.00835 0.000001000.00000 185 D51 -0.02161 0.00762 0.000001000.00000 186 D52 -0.01504 0.01503 0.000001000.00000 187 D53 0.00928 0.00810 0.000001000.00000 188 D54 0.00461 -0.01109 0.000001000.00000 189 D55 0.00199 -0.01302 0.000001000.00000 190 D56 -0.01186 0.00572 0.000001000.00000 191 D57 -0.00741 -0.01591 0.000001000.00000 192 D58 -0.00386 0.00975 0.000001000.00000 193 D59 0.00059 -0.01188 0.000001000.00000 194 D60 0.04465 -0.01148 0.000001000.00000 195 D61 0.00843 -0.01740 0.000001000.00000 196 D62 0.04093 0.01518 0.000001000.00000 197 D63 0.02930 0.01221 0.000001000.00000 198 D64 0.04568 -0.00062 0.000001000.00000 199 D65 0.00946 -0.00654 0.000001000.00000 200 D66 0.04196 0.02604 0.000001000.00000 201 D67 0.03032 0.02307 0.000001000.00000 202 D68 0.02514 -0.01082 0.000001000.00000 203 D69 -0.01108 -0.01675 0.000001000.00000 204 D70 0.02142 0.01584 0.000001000.00000 205 D71 0.00978 0.01286 0.000001000.00000 206 D72 -0.00163 -0.01876 0.000001000.00000 207 D73 -0.00981 -0.00408 0.000001000.00000 208 D74 0.00683 0.00362 0.000001000.00000 209 D75 -0.00793 0.02453 0.000001000.00000 210 D76 0.01336 0.00979 0.000001000.00000 211 D77 -0.01228 -0.01222 0.000001000.00000 212 D78 -0.01502 0.01073 0.000001000.00000 213 D79 0.00031 -0.01431 0.000001000.00000 214 D80 0.01446 -0.02253 0.000001000.00000 215 D81 -0.00699 -0.00269 0.000001000.00000 216 D82 -0.00613 -0.00467 0.000001000.00000 217 D83 0.01762 0.00941 0.000001000.00000 218 D84 0.01511 -0.07573 0.000001000.00000 219 D85 -0.03433 -0.03825 0.000001000.00000 220 D86 0.02340 0.00764 0.000001000.00000 221 D87 0.02088 -0.07750 0.000001000.00000 222 D88 -0.02855 -0.04003 0.000001000.00000 223 D89 -0.00429 0.02756 0.000001000.00000 224 D90 -0.00680 -0.05758 0.000001000.00000 225 D91 -0.05624 -0.02011 0.000001000.00000 226 D92 0.02424 -0.01140 0.000001000.00000 227 D93 0.02173 -0.09654 0.000001000.00000 228 D94 -0.02771 -0.05907 0.000001000.00000 229 D95 -0.24721 0.31777 0.000001000.00000 230 D96 -0.24973 0.23263 0.000001000.00000 231 D97 -0.29916 0.27011 0.000001000.00000 232 D98 0.02197 -0.03003 0.000001000.00000 233 D99 0.01945 -0.11517 0.000001000.00000 234 D100 -0.02998 -0.07769 0.000001000.00000 235 D101 0.04433 -0.05069 0.000001000.00000 236 D102 0.02920 -0.02891 0.000001000.00000 237 D103 0.03560 -0.00566 0.000001000.00000 238 D104 0.02048 0.01611 0.000001000.00000 239 D105 -0.01132 0.00904 0.000001000.00000 240 D106 0.26609 -0.30923 0.000001000.00000 241 D107 -0.00574 0.02255 0.000001000.00000 242 D108 -0.01467 0.02059 0.000001000.00000 243 D109 -0.01719 0.05294 0.000001000.00000 244 D110 0.02750 -0.03274 0.000001000.00000 245 D111 -0.00087 -0.02516 0.000001000.00000 246 D112 -0.00339 0.00719 0.000001000.00000 247 D113 0.04129 -0.07849 0.000001000.00000 248 D114 -0.05274 0.06005 0.000001000.00000 249 D115 -0.05526 0.09240 0.000001000.00000 250 D116 -0.01057 0.00672 0.000001000.00000 251 D117 -0.01076 0.00447 0.000001000.00000 252 D118 -0.02293 0.00725 0.000001000.00000 253 D119 0.05299 -0.04211 0.000001000.00000 254 D120 -0.01830 0.00681 0.000001000.00000 255 D121 -0.00791 0.00774 0.000001000.00000 256 D122 0.04068 -0.07662 0.000001000.00000 257 D123 0.02850 -0.07385 0.000001000.00000 258 D124 0.10442 -0.12321 0.000001000.00000 259 D125 0.03314 -0.07428 0.000001000.00000 260 D126 0.04352 -0.07335 0.000001000.00000 261 D127 0.02142 -0.01435 0.000001000.00000 262 D128 0.03469 -0.02017 0.000001000.00000 263 D129 -0.00730 -0.00390 0.000001000.00000 264 D130 -0.02152 0.05855 0.000001000.00000 265 D131 -0.00824 0.05273 0.000001000.00000 266 D132 -0.05024 0.06900 0.000001000.00000 267 D133 -0.05215 0.00609 0.000001000.00000 268 D134 -0.13362 0.08158 0.000001000.00000 269 D135 0.05525 -0.20597 0.000001000.00000 270 D136 -0.02622 -0.13048 0.000001000.00000 271 D137 0.07237 -0.09353 0.000001000.00000 272 D138 -0.00909 -0.01804 0.000001000.00000 273 D139 -0.01305 0.02241 0.000001000.00000 274 D140 -0.01709 0.03430 0.000001000.00000 275 D141 0.05278 -0.03365 0.000001000.00000 276 D142 0.04875 -0.02176 0.000001000.00000 277 D143 -0.01010 0.00675 0.000001000.00000 278 D144 -0.01414 0.01864 0.000001000.00000 279 D145 -0.02653 0.02713 0.000001000.00000 280 D146 -0.03056 0.03902 0.000001000.00000 281 D147 -0.01370 0.01441 0.000001000.00000 282 D148 -0.01774 0.02630 0.000001000.00000 283 D149 0.00918 0.00470 0.000001000.00000 284 D150 0.00887 -0.02149 0.000001000.00000 285 D151 0.01072 -0.01149 0.000001000.00000 286 D152 -0.04765 0.03817 0.000001000.00000 287 D153 -0.01538 0.02516 0.000001000.00000 288 D154 0.01058 -0.02351 0.000001000.00000 289 D155 -0.04778 0.02615 0.000001000.00000 290 D156 -0.01551 0.01313 0.000001000.00000 291 D157 0.01760 -0.00991 0.000001000.00000 292 D158 0.01296 0.02201 0.000001000.00000 293 D159 0.01493 -0.01305 0.000001000.00000 294 D160 0.01028 0.01887 0.000001000.00000 295 D161 -0.00174 -0.02354 0.000001000.00000 296 D162 -0.00638 0.00838 0.000001000.00000 297 D163 -0.02226 0.00310 0.000001000.00000 298 D164 0.00161 -0.03495 0.000001000.00000 299 D165 -0.00812 -0.00511 0.000001000.00000 300 D166 0.01575 -0.04317 0.000001000.00000 301 D167 -0.02871 0.01274 0.000001000.00000 302 D168 -0.00484 -0.02531 0.000001000.00000 303 D169 -0.00520 -0.00017 0.000001000.00000 304 D170 0.07072 -0.04953 0.000001000.00000 305 D171 0.00549 0.00255 0.000001000.00000 306 D172 -0.03650 0.01882 0.000001000.00000 307 D173 -0.20709 0.07000 0.000001000.00000 308 D174 -0.09968 -0.14206 0.000001000.00000 309 D175 -0.08256 -0.02962 0.000001000.00000 RFO step: Lambda0=3.753545006D-02 Lambda=-3.55969129D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.02357774 RMS(Int)= 0.02683841 Iteration 2 RMS(Cart)= 0.00391348 RMS(Int)= 0.00489393 Iteration 3 RMS(Cart)= 0.00057910 RMS(Int)= 0.00131370 Iteration 4 RMS(Cart)= 0.00001573 RMS(Int)= 0.00131359 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00131359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76286 0.00791 0.00000 0.01215 0.01218 2.77504 R2 3.80906 -0.01357 0.00000 -0.01320 -0.01237 3.79668 R3 2.82095 0.00343 0.00000 0.00555 0.00807 2.82902 R4 4.55761 0.00529 0.00000 0.04114 0.04150 4.59911 R5 4.45822 -0.00745 0.00000 -0.00277 -0.00316 4.45506 R6 2.07959 0.00035 0.00000 0.00033 0.00033 2.07992 R7 2.57607 -0.00229 0.00000 0.00346 0.00290 2.57897 R8 4.75551 0.00762 0.00000 0.05763 0.05785 4.81336 R9 4.61873 0.00629 0.00000 0.04771 0.04751 4.66623 R10 2.07274 0.00025 0.00000 -0.00145 -0.00145 2.07129 R11 2.81296 0.00613 0.00000 0.00801 0.00722 2.82018 R12 4.22753 0.00718 0.00000 0.05380 0.05375 4.28128 R13 4.80271 0.00851 0.00000 0.04211 0.04165 4.84436 R14 4.87461 0.00753 0.00000 0.07619 0.07751 4.95212 R15 2.08248 -0.00123 0.00000 0.00181 0.00211 2.08458 R16 3.43921 -0.01085 0.00000 -0.00263 -0.00303 3.43618 R17 2.82926 0.00639 0.00000 0.01993 0.01867 2.84793 R18 4.24272 0.00709 0.00000 0.03490 0.03441 4.27713 R19 3.93106 -0.00290 0.00000 0.02065 0.02023 3.95129 R20 5.00829 0.00982 0.00000 0.04724 0.04688 5.05517 R21 2.10198 0.00031 0.00000 0.00471 0.00530 2.10727 R22 2.76694 0.00362 0.00000 0.00272 0.00164 2.76858 R23 2.80245 0.00938 0.00000 0.00598 0.00638 2.80883 R24 2.07362 0.00066 0.00000 -0.00249 -0.00222 2.07140 R25 2.79856 0.00585 0.00000 -0.02584 -0.02549 2.77306 R26 2.06230 0.00056 0.00000 -0.00044 -0.00038 2.06192 R27 2.84162 0.00317 0.00000 0.01369 0.01496 2.85657 R28 2.09023 0.00283 0.00000 0.00237 0.00237 2.09260 R29 2.16909 -0.00188 0.00000 0.01132 0.01117 2.18026 R30 3.97144 0.00114 0.00000 0.01961 0.01960 3.99104 R31 2.10210 0.00338 0.00000 0.00306 0.00306 2.10516 R32 2.16129 -0.00461 0.00000 0.00765 0.00831 2.16959 R33 2.64739 -0.00133 0.00000 -0.00696 -0.00721 2.64018 R34 2.31242 0.00143 0.00000 0.00145 0.00288 2.31529 R35 4.65500 0.00364 0.00000 -0.01094 -0.01137 4.64364 R36 4.74624 0.00349 0.00000 0.00754 0.00686 4.75309 R37 2.68190 -0.00099 0.00000 -0.00203 -0.00221 2.67968 R38 2.30859 0.00121 0.00000 0.00217 0.00217 2.31076 R39 4.51559 0.00717 0.00000 0.00791 0.00631 4.52190 R40 4.43835 0.00436 0.00000 0.04042 0.04107 4.47943 R41 3.73464 0.00779 0.00000 -0.03961 -0.03938 3.69527 A1 1.70437 0.00096 0.00000 -0.00174 -0.00191 1.70247 A2 1.87812 0.00104 0.00000 0.00333 0.00383 1.88195 A3 2.18198 0.00186 0.00000 -0.00051 -0.00079 2.18119 A4 2.07562 -0.00029 0.00000 0.02595 0.02577 2.10140 A5 1.90872 0.00018 0.00000 -0.00228 -0.00189 1.90683 A6 1.81971 -0.00150 0.00000 -0.03066 -0.03073 1.78899 A7 2.51895 0.00129 0.00000 -0.01374 -0.01341 2.50555 A8 1.73892 -0.00083 0.00000 -0.01380 -0.01363 1.72529 A9 2.03987 -0.00030 0.00000 0.00032 -0.00074 2.03914 A10 0.99965 0.00186 0.00000 -0.00287 -0.00299 0.99665 A11 1.58250 -0.00136 0.00000 -0.00764 -0.00782 1.57468 A12 1.51800 -0.00188 0.00000 -0.02567 -0.02571 1.49229 A13 2.02410 -0.00071 0.00000 0.00146 0.00113 2.02523 A14 1.77223 -0.00185 0.00000 -0.00641 -0.00625 1.76598 A15 2.11213 0.00075 0.00000 -0.00545 -0.00526 2.10687 A16 1.75802 0.00005 0.00000 -0.00898 -0.00921 1.74882 A17 2.14692 -0.00004 0.00000 0.00387 0.00390 2.15082 A18 1.61784 -0.00045 0.00000 -0.00257 -0.00261 1.61523 A19 1.68622 -0.00031 0.00000 -0.00499 -0.00498 1.68124 A20 2.04499 -0.00106 0.00000 -0.00680 -0.00699 2.03800 A21 1.77413 -0.00062 0.00000 -0.00134 -0.00101 1.77312 A22 2.18405 -0.00127 0.00000 -0.00448 -0.00367 2.18039 A23 2.14416 0.00102 0.00000 0.01298 0.01320 2.15736 A24 1.73443 -0.00191 0.00000 -0.00874 -0.00884 1.72560 A25 2.08810 -0.00019 0.00000 -0.00913 -0.00952 2.07858 A26 0.90377 -0.00165 0.00000 -0.01272 -0.01209 0.89168 A27 1.60180 -0.00035 0.00000 -0.02094 -0.02109 1.58071 A28 1.74412 0.00136 0.00000 0.00411 0.00449 1.74861 A29 1.88139 0.00120 0.00000 0.02019 0.02091 1.90230 A30 2.29221 0.00200 0.00000 0.00346 0.00362 2.29583 A31 1.99403 -0.00193 0.00000 0.00912 0.00912 2.00315 A32 1.96405 -0.00051 0.00000 -0.00913 -0.00848 1.95556 A33 1.11996 0.00122 0.00000 -0.01047 -0.01019 1.10976 A34 1.76182 0.00003 0.00000 -0.02908 -0.02903 1.73279 A35 2.59110 0.00165 0.00000 0.00062 0.00124 2.59234 A36 1.76314 -0.00122 0.00000 -0.03104 -0.03075 1.73239 A37 3.06767 0.00091 0.00000 0.00181 -0.00431 3.06336 A38 2.08626 -0.00001 0.00000 0.00080 -0.00155 2.08470 A39 1.13012 0.00198 0.00000 0.00080 0.00087 1.13099 A40 1.35282 0.00157 0.00000 -0.00060 -0.00078 1.35204 A41 1.43234 -0.00012 0.00000 -0.01225 -0.01227 1.42008 A42 1.92271 0.00009 0.00000 0.00053 0.00026 1.92297 A43 1.84062 -0.00184 0.00000 -0.00891 -0.00870 1.83191 A44 2.19594 -0.00023 0.00000 -0.02418 -0.02425 2.17170 A45 2.22493 0.00028 0.00000 0.02828 0.02792 2.25285 A46 1.86313 0.00104 0.00000 0.00074 0.00051 1.86364 A47 1.86033 -0.00183 0.00000 0.00096 0.00079 1.86112 A48 2.19438 -0.00170 0.00000 -0.03815 -0.03814 2.15624 A49 2.17882 0.00063 0.00000 0.02916 0.02899 2.20781 A50 1.98829 -0.00068 0.00000 0.01145 0.00967 1.99796 A51 2.06468 -0.00100 0.00000 0.01461 -0.00098 2.06371 A52 1.67598 0.00382 0.00000 -0.03167 -0.03232 1.64367 A53 2.20382 0.00010 0.00000 -0.01432 -0.01679 2.18703 A54 2.07197 -0.00089 0.00000 0.09456 0.08883 2.16081 A55 1.78188 0.00075 0.00000 -0.06266 -0.06200 1.71988 A56 1.78160 -0.00002 0.00000 -0.11335 -0.10972 1.67188 A57 2.01459 0.00099 0.00000 -0.00316 -0.00754 2.00705 A58 1.25467 0.00190 0.00000 -0.05750 -0.05724 1.19743 A59 1.96310 -0.00216 0.00000 -0.02131 -0.02095 1.94215 A60 1.94312 -0.00065 0.00000 0.02369 0.02388 1.96699 A61 1.86535 0.00248 0.00000 -0.03709 -0.03878 1.82657 A62 2.00772 -0.00008 0.00000 0.05086 0.04973 2.05745 A63 1.85084 -0.00023 0.00000 -0.02787 -0.02708 1.82376 A64 1.45881 -0.00499 0.00000 -0.01430 -0.01433 1.44448 A65 0.96680 -0.00040 0.00000 0.00206 0.00194 0.96874 A66 2.05067 0.00087 0.00000 -0.00249 -0.00285 2.04783 A67 0.97849 -0.00008 0.00000 -0.00496 -0.00507 0.97342 A68 1.92485 0.00094 0.00000 0.00546 0.00527 1.93012 A69 2.30668 -0.00148 0.00000 -0.00664 -0.00764 2.29904 A70 1.15531 -0.00520 0.00000 -0.01429 -0.01428 1.14103 A71 1.87730 -0.00598 0.00000 -0.01485 -0.01489 1.86240 A72 2.03714 -0.00017 0.00000 0.00125 0.00246 2.03960 A73 2.45398 0.00083 0.00000 0.00229 0.00198 2.45596 A74 1.51057 0.00178 0.00000 -0.00148 -0.00152 1.50905 A75 1.04880 -0.00047 0.00000 0.00318 0.00303 1.05183 A76 1.54231 -0.00101 0.00000 0.00006 0.00011 1.54242 A77 1.65394 -0.00116 0.00000 -0.00431 -0.00456 1.64939 A78 1.88882 -0.00003 0.00000 -0.01093 -0.01111 1.87771 A79 1.88440 0.00186 0.00000 0.00475 0.00487 1.88927 A80 1.85659 0.00281 0.00000 0.00812 0.00831 1.86490 A81 1.40686 -0.00462 0.00000 -0.01405 -0.01403 1.39283 A82 1.88922 0.00264 0.00000 -0.00016 -0.00003 1.88919 A83 1.90204 0.00225 0.00000 0.01115 0.01124 1.91328 A84 2.36541 -0.00125 0.00000 0.00600 0.00592 2.37133 A85 2.01541 -0.00105 0.00000 -0.01747 -0.01754 1.99787 A86 0.91157 -0.00079 0.00000 -0.00453 -0.00468 0.90690 A87 0.92549 -0.00061 0.00000 -0.01000 -0.01014 0.91535 A88 1.10714 -0.00117 0.00000 -0.00355 -0.00372 1.10342 A89 1.48347 0.00430 0.00000 0.01474 0.01458 1.49805 A90 1.52346 0.00332 0.00000 0.01330 0.01323 1.53669 A91 1.49713 0.00548 0.00000 0.02823 0.02839 1.52553 A92 1.64175 0.00245 0.00000 0.00521 0.00457 1.64631 A93 1.81975 0.00118 0.00000 0.00164 0.00060 1.82035 D1 -1.10960 0.00046 0.00000 -0.00081 -0.00090 -1.11049 D2 0.27298 0.00073 0.00000 -0.00726 -0.00757 0.26541 D3 2.02352 -0.00077 0.00000 -0.01626 -0.01637 2.00715 D4 0.86575 0.00133 0.00000 -0.00305 -0.00265 0.86310 D5 2.24832 0.00160 0.00000 -0.00950 -0.00932 2.23900 D6 -2.28433 0.00010 0.00000 -0.01850 -0.01811 -2.30244 D7 -1.15704 0.00023 0.00000 0.01357 0.01344 -1.14360 D8 0.22553 0.00050 0.00000 0.00711 0.00677 0.23230 D9 1.97608 -0.00101 0.00000 -0.00188 -0.00203 1.97405 D10 -3.04678 0.00174 0.00000 0.02776 0.02827 -3.01851 D11 -1.66421 0.00201 0.00000 0.02130 0.02160 -1.64261 D12 0.08633 0.00050 0.00000 0.01231 0.01281 0.09914 D13 0.96998 0.00058 0.00000 0.01374 0.01413 0.98410 D14 -0.98063 -0.00103 0.00000 0.01149 0.01128 -0.96935 D15 3.10845 0.00016 0.00000 0.03126 0.03148 3.13993 D16 -0.93283 -0.00080 0.00000 -0.00068 -0.00070 -0.93354 D17 2.79006 0.00373 0.00000 -0.23104 -0.22917 2.56089 D18 0.91896 0.00176 0.00000 -0.08369 -0.08354 0.83541 D19 -0.33636 -0.00342 0.00000 0.00953 0.00863 -0.32773 D20 0.90060 0.00084 0.00000 -0.00213 -0.00197 0.89864 D21 -1.65969 0.00537 0.00000 -0.23250 -0.23043 -1.89012 D22 2.75239 0.00339 0.00000 -0.08515 -0.08480 2.66759 D23 1.49708 -0.00179 0.00000 0.00807 0.00737 1.50445 D24 0.57479 0.00055 0.00000 0.00744 0.00756 0.58235 D25 -1.98551 0.00508 0.00000 -0.22293 -0.22091 -2.20641 D26 2.42658 0.00310 0.00000 -0.07558 -0.07528 2.35130 D27 1.17126 -0.00208 0.00000 0.01764 0.01689 1.18816 D28 1.36483 0.00143 0.00000 -0.00753 -0.00748 1.35735 D29 -1.19547 0.00596 0.00000 -0.23789 -0.23594 -1.43141 D30 -3.06657 0.00399 0.00000 -0.09054 -0.09032 3.12630 D31 1.96130 -0.00120 0.00000 0.00268 0.00185 1.96316 D32 2.96164 -0.00119 0.00000 -0.04368 -0.04366 2.91797 D33 0.40134 0.00334 0.00000 -0.27404 -0.27213 0.12921 D34 -1.46976 0.00137 0.00000 -0.12669 -0.12650 -1.59626 D35 -2.72507 -0.00381 0.00000 -0.03347 -0.03433 -2.75940 D36 -1.25159 -0.00061 0.00000 -0.01397 -0.01405 -1.26564 D37 2.85846 -0.00210 0.00000 -0.00059 -0.00075 2.85770 D38 -2.23519 -0.00034 0.00000 0.00202 0.00216 -2.23303 D39 1.87486 -0.00183 0.00000 0.01539 0.01545 1.89031 D40 2.54751 0.00092 0.00000 0.02780 0.02791 2.57543 D41 0.37437 -0.00057 0.00000 0.04118 0.04121 0.41558 D42 0.06540 0.00028 0.00000 -0.00506 -0.00497 0.06043 D43 1.36302 -0.00034 0.00000 -0.01032 -0.01016 1.35286 D44 1.66705 -0.00041 0.00000 -0.02203 -0.02211 1.64494 D45 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D118 -0.00504 0.00152 0.00000 0.01235 0.01235 0.00731 D119 2.94345 -0.00308 0.00000 0.01327 0.01358 2.95703 D120 2.39499 0.00185 0.00000 0.01256 0.01229 2.40727 D121 1.61544 0.00151 0.00000 0.00680 0.00660 1.62204 D122 -1.91879 -0.00786 0.00000 -0.02143 -0.02201 -1.94081 D123 2.92249 -0.00724 0.00000 -0.01524 -0.01553 2.90696 D124 -0.41220 -0.01184 0.00000 -0.01432 -0.01430 -0.42650 D125 -0.96067 -0.00690 0.00000 -0.01503 -0.01559 -0.97626 D126 -1.74021 -0.00724 0.00000 -0.02079 -0.02128 -1.76149 D127 -1.37204 -0.00192 0.00000 -0.01264 -0.01263 -1.38467 D128 -0.11918 -0.00332 0.00000 -0.01373 -0.01379 -0.13296 D129 3.05191 -0.00085 0.00000 0.00106 0.00099 3.05290 D130 2.08813 0.00749 0.00000 0.02080 0.02147 2.10959 D131 -2.94220 0.00609 0.00000 0.01971 0.02031 -2.92189 D132 0.22889 0.00856 0.00000 0.03449 0.03509 0.26398 D133 0.09432 -0.00054 0.00000 0.00730 0.00692 0.10124 D134 -2.15512 0.00248 0.00000 -0.05285 -0.05482 -2.20995 D135 2.65201 -0.00513 0.00000 0.20994 0.21573 2.86774 D136 0.40256 -0.00211 0.00000 0.14979 0.15399 0.55655 D137 -1.69062 -0.00505 0.00000 0.07111 0.07124 -1.61938 D138 2.34312 -0.00204 0.00000 0.01097 0.00950 2.35262 D139 0.10559 0.00251 0.00000 -0.00802 -0.00791 0.09768 D140 -1.09768 0.00282 0.00000 -0.00975 -0.00947 -1.10715 D141 1.13359 -0.00393 0.00000 -0.01816 -0.01820 1.11539 D142 -0.06968 -0.00363 0.00000 -0.01989 -0.01976 -0.08943 D143 -1.84807 0.00007 0.00000 -0.01785 -0.01791 -1.86597 D144 -3.05134 0.00037 0.00000 -0.01958 -0.01946 -3.07080 D145 -0.20721 0.00310 0.00000 -0.00219 -0.00195 -0.20916 D146 -1.41048 0.00341 0.00000 -0.00392 -0.00351 -1.41399 D147 -0.74187 0.00175 0.00000 -0.00206 -0.00198 -0.74385 D148 -1.94514 0.00205 0.00000 -0.00379 -0.00354 -1.94868 D149 2.57895 0.00055 0.00000 -0.00432 -0.00330 2.57565 D150 -2.66858 -0.00183 0.00000 0.00113 0.00209 -2.66649 D151 0.09037 -0.00152 0.00000 -0.00013 -0.00024 0.09013 D152 -0.95368 0.00468 0.00000 0.01375 0.01369 -0.93999 D153 2.16503 0.00274 0.00000 0.00261 0.00271 2.16774 D154 1.16106 -0.00183 0.00000 0.00706 0.00698 1.16805 D155 0.11701 0.00437 0.00000 0.02094 0.02092 0.13793 D156 -3.04747 0.00244 0.00000 0.00980 0.00994 -3.03753 D157 -0.88123 0.00088 0.00000 0.00449 0.00487 -0.87637 D158 -3.05732 0.00016 0.00000 -0.02555 -0.02547 -3.08279 D159 -2.83184 -0.00073 0.00000 0.00224 0.00202 -2.82982 D160 1.27526 -0.00145 0.00000 -0.02781 -0.02831 1.24695 D161 1.25724 0.00046 0.00000 0.02202 0.02222 1.27947 D162 -0.91884 -0.00026 0.00000 -0.00803 -0.00811 -0.92695 D163 0.76680 -0.00018 0.00000 0.00532 0.00527 0.77207 D164 3.00078 -0.00094 0.00000 0.03008 0.02998 3.03076 D165 2.75846 0.00173 0.00000 0.02722 0.02839 2.78685 D166 -1.29074 0.00097 0.00000 0.05198 0.05310 -1.23765 D167 -1.28035 0.00144 0.00000 0.00300 0.00279 -1.27756 D168 0.95363 0.00068 0.00000 0.02776 0.02750 0.98113 D169 -1.91722 0.00031 0.00000 0.00798 0.00839 -1.90883 D170 1.03127 -0.00429 0.00000 0.00890 0.00962 1.04089 D171 1.73494 -0.00067 0.00000 -0.00480 -0.00491 1.73003 D172 -1.37716 0.00180 0.00000 0.00999 0.00987 -1.36729 D173 2.10891 0.00204 0.00000 -0.04583 -0.04769 2.06122 D174 -1.61659 -0.00254 0.00000 0.15681 0.16112 -1.45547 D175 0.32397 -0.00247 0.00000 0.01798 0.01663 0.34060 Item Value Threshold Converged? Maximum Force 0.013570 0.000450 NO RMS Force 0.003139 0.000300 NO Maximum Displacement 0.224957 0.001800 NO RMS Displacement 0.025478 0.001200 NO Predicted change in Energy= 1.158874D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646190 0.707132 2.578698 2 6 0 -0.975538 2.010938 2.496427 3 6 0 0.387835 1.981015 2.443368 4 6 0 1.029202 0.634371 2.394572 5 6 0 0.412830 0.042541 0.789513 6 6 0 -1.051332 -0.008309 0.798011 7 6 0 -0.989033 -0.078216 3.670732 8 6 0 0.512289 -0.196919 3.540431 9 6 0 0.746723 1.399584 0.283304 10 8 0 -0.417388 2.123569 0.013769 11 6 0 -1.518854 1.252378 0.210238 12 8 0 -2.601653 1.726300 -0.103120 13 1 0 -1.621956 -0.934108 0.886476 14 1 0 1.063982 -0.831740 0.904171 15 8 0 1.804664 2.015965 0.239136 16 1 0 -2.742502 0.639291 2.508534 17 1 0 -1.613023 -0.775068 4.263417 18 1 0 0.958463 -1.217325 3.566852 19 1 0 2.122351 0.645164 2.174563 20 1 0 1.013153 2.878442 2.300322 21 1 0 -1.557991 2.938637 2.457518 22 1 0 -1.027033 0.788098 4.431770 23 1 0 0.920260 0.319522 4.481166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468487 0.000000 3 C 2.403820 1.364732 0.000000 4 C 2.682707 2.433986 1.492375 0.000000 5 C 2.807566 2.952237 2.548243 1.818348 0.000000 6 C 2.009118 2.639643 2.955641 2.700123 1.465070 7 C 1.497052 2.396610 2.764529 2.491914 3.206435 8 C 2.530074 2.859756 2.441810 1.507062 2.763111 9 C 3.387382 2.870165 2.265555 2.263360 1.486370 10 O 3.177281 2.547118 2.563525 3.158886 2.371016 11 C 2.433745 2.469265 3.025434 3.412600 2.351737 12 O 3.023866 3.079435 3.935292 4.540252 3.566363 13 H 2.357514 3.418054 3.867960 3.429740 2.259115 14 H 3.537966 3.843922 3.276873 2.090930 1.096136 15 O 4.369782 3.581188 2.620547 2.675079 2.476796 16 H 1.100647 2.236901 3.406388 3.773428 3.642425 17 H 2.244169 3.360129 3.861606 3.529936 4.103726 18 H 3.385882 3.912524 3.437617 2.192720 3.098158 19 H 3.790656 3.400860 2.205743 1.115122 2.281223 20 H 3.444443 2.178511 1.103114 2.246107 3.268832 21 H 2.236533 1.096081 2.168751 3.465137 3.879916 22 H 1.955450 2.289878 2.716366 2.898604 3.986865 23 H 3.218120 3.223992 2.682658 2.113024 3.736643 6 7 8 9 10 6 C 0.000000 7 C 2.874246 0.000000 8 C 3.162491 1.511634 0.000000 9 C 2.340959 4.083064 3.634922 0.000000 10 O 2.358352 4.306741 4.322767 1.397125 0.000000 11 C 1.467442 3.745158 4.161273 2.271530 1.418028 12 O 2.494875 4.483167 5.164385 3.386398 2.223174 13 H 1.091120 2.980809 3.484527 3.379434 3.400293 14 H 2.272414 3.526547 2.767171 2.337721 3.423613 15 O 3.544960 4.895528 4.179191 1.225200 2.236042 16 H 2.491049 2.222650 3.515355 4.207657 3.719286 17 H 3.593390 1.107357 2.318170 5.112612 5.281207 18 H 3.628701 2.258561 1.114000 4.204132 5.067439 19 H 3.520538 3.527395 2.273104 2.457308 3.647600 20 H 3.853877 3.824735 3.353592 2.515227 2.800823 21 H 3.419818 3.301061 3.910304 3.522442 2.817308 22 H 3.720088 1.153743 2.033287 4.553009 4.655522 23 H 4.190498 2.111966 1.148100 4.338052 5.000153 11 12 13 14 15 11 C 0.000000 12 O 1.222804 0.000000 13 H 2.290993 3.002812 0.000000 14 H 3.390595 4.582040 2.687946 0.000000 15 O 3.410231 4.429072 4.567680 3.016671 0.000000 16 H 2.674949 2.832342 2.522356 4.384887 5.265179 17 H 4.532953 5.128438 3.380696 4.295824 5.972042 18 H 4.848029 5.899834 3.731378 2.692523 4.716345 19 H 4.181586 5.354709 4.262992 2.217045 2.392885 20 H 3.663823 4.491190 4.845441 3.964502 2.370411 21 H 2.809852 3.019248 4.179763 4.848028 4.132795 22 H 4.275368 4.891306 3.986105 4.409101 5.206183 23 H 5.006029 5.949670 4.577799 3.760446 4.653484 16 17 18 19 20 16 H 0.000000 17 H 2.521061 0.000000 18 H 4.273663 2.700617 0.000000 19 H 4.876307 4.509256 2.600379 0.000000 20 H 4.377453 4.909039 4.287469 2.496731 0.000000 21 H 2.587017 4.129879 4.983491 4.345688 2.576648 22 H 2.581436 1.677859 2.951609 3.877375 3.615932 23 H 4.172452 2.768224 1.788666 2.621352 3.363448 21 22 23 21 H 0.000000 22 H 2.967222 0.000000 23 H 4.134809 2.003486 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 0.859239 -1.468315 0.209272 2 6 0 0.359657 -0.645363 1.318154 3 6 0 0.544850 0.701178 1.195582 4 6 0 1.156578 1.182367 -0.077772 5 6 0 -0.141570 0.705749 -1.258466 6 6 0 -0.349977 -0.743974 -1.222399 7 6 0 2.267707 -1.048109 -0.075000 8 6 0 2.442251 0.433632 -0.317932 9 6 0 -1.098034 1.255809 -0.262519 10 8 0 -1.824982 0.226595 0.340989 11 6 0 -1.469835 -0.984681 -0.305141 12 8 0 -2.120509 -1.957450 0.049250 13 1 0 0.016464 -1.425098 -1.992031 14 1 0 0.424934 1.231269 -2.035908 15 8 0 -1.219089 2.375567 0.219769 16 1 0 0.646687 -2.547762 0.177007 17 1 0 2.984365 -1.817876 -0.421555 18 1 0 2.956252 0.751128 -1.253878 19 1 0 1.131492 2.288151 -0.219576 20 1 0 0.149883 1.439682 1.913546 21 1 0 -0.149618 -1.106391 2.172253 22 1 0 2.589811 -1.079315 1.032428 23 1 0 3.141182 0.778762 0.524988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954096 1.0292383 0.7446459 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 482.9194360737 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=895364. SCF Done: E(RAM1) = 0.103259332581E-01 A.U. after 18 cycles Convg = 0.2648D-08 -V/T = 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019527678 -0.018397398 -0.030371027 2 6 0.009165076 0.003084660 0.011255758 3 6 -0.007152174 0.002263378 0.027295784 4 6 -0.026977478 0.001366942 -0.002132130 5 6 0.015570905 0.012244723 0.073354670 6 6 -0.017029895 0.005736376 0.058520194 7 6 -0.003741981 0.039160715 0.024746575 8 6 0.014332346 -0.003105049 0.004556707 9 6 0.013948029 0.003771740 -0.055612961 10 8 -0.003053217 -0.005725624 -0.018906295 11 6 -0.008035767 0.007443244 -0.031186292 12 8 -0.002209000 -0.001502730 0.000267459 13 1 -0.000489138 -0.001692923 -0.013053842 14 1 -0.002018764 -0.007894077 -0.028690402 15 8 0.005918481 0.002949864 -0.017269312 16 1 0.000575778 0.001388422 -0.002544073 17 1 0.005556834 -0.022599355 -0.017906104 18 1 -0.007574693 -0.003538005 -0.006191358 19 1 -0.001382672 -0.002290423 0.011537145 20 1 -0.002302189 -0.001083128 0.005461998 21 1 -0.000947438 -0.000110475 -0.001455017 22 1 -0.004016674 -0.003267521 0.014268483 23 1 0.002335951 -0.008203354 -0.005945959 ------------------------------------------------------------------- Cartesian Forces: Max 0.073354670 RMS 0.018264457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014660334 RMS 0.003150911 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 --- 0.00070 0.00286 0.01258 0.02030 0.02327 Eigenvalues --- 0.02405 0.02968 0.03058 0.03275 0.03318 Eigenvalues --- 0.03466 0.03732 0.03814 0.03925 0.04151 Eigenvalues --- 0.04406 0.04455 0.04855 0.04971 0.05382 Eigenvalues --- 0.05451 0.05653 0.05829 0.06538 0.06677 Eigenvalues --- 0.06920 0.07034 0.07398 0.07649 0.07751 Eigenvalues --- 0.07941 0.08862 0.08940 0.09275 0.09803 Eigenvalues --- 0.10170 0.11136 0.11626 0.12751 0.14026 Eigenvalues --- 0.16701 0.19633 0.20929 0.22731 0.23023 Eigenvalues --- 0.25066 0.25576 0.26749 0.27146 0.27443 Eigenvalues --- 0.28458 0.30491 0.33706 0.33716 0.34518 Eigenvalues --- 0.34983 0.36190 0.37229 0.37315 0.42003 Eigenvalues --- 0.70268 0.86513 1.021341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D96 D97 D95 D134 D136 1 0.23192 0.22192 0.21462 -0.15809 -0.15576 D27 D173 D174 D138 R16 1 0.15178 -0.14860 -0.14627 -0.13887 0.13590 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03082 -0.01324 -0.01491 0.00070 2 R2 0.07450 0.07195 -0.00721 0.00286 3 R3 0.03613 -0.00572 -0.04041 0.01258 4 R4 -0.14525 -0.00891 -0.00334 0.02030 5 R5 0.03099 0.03214 -0.01792 0.02327 6 R6 -0.00042 0.00168 0.01693 0.02405 7 R7 0.03991 0.00455 0.00131 0.02968 8 R8 -0.12745 -0.02451 -0.00098 0.03058 9 R9 -0.10477 -0.01449 -0.00395 0.03275 10 R10 0.00173 0.00026 -0.00047 0.03318 11 R11 -0.03786 -0.01457 0.00214 0.03466 12 R12 -0.13550 -0.02417 0.00035 0.03732 13 R13 -0.14046 -0.04882 0.00129 0.03814 14 R14 -0.11345 -0.04217 -0.00443 0.03925 15 R15 -0.00025 0.00027 -0.00715 0.04151 16 R16 0.06063 0.13590 0.00038 0.04406 17 R17 0.01117 -0.00894 0.00029 0.04455 18 R18 -0.15919 -0.00900 0.00228 0.04855 19 R19 -0.00961 0.03612 0.00023 0.04971 20 R20 -0.15704 -0.05320 -0.00364 0.05382 21 R21 -0.00565 -0.00371 0.00593 0.05451 22 R22 0.17770 -0.01762 0.00641 0.05653 23 R23 -0.27732 -0.01724 0.00037 0.05829 24 R24 -0.00607 -0.00595 0.00116 0.06538 25 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0.000001000.00000 283 D149 0.01317 -0.01405 0.000001000.00000 284 D150 0.01211 0.02849 0.000001000.00000 285 D151 0.01483 -0.00743 0.000001000.00000 286 D152 -0.06372 -0.03617 0.000001000.00000 287 D153 -0.02319 -0.02284 0.000001000.00000 288 D154 0.01326 0.00337 0.000001000.00000 289 D155 -0.06529 -0.02538 0.000001000.00000 290 D156 -0.02477 -0.01204 0.000001000.00000 291 D157 0.01699 0.01205 0.000001000.00000 292 D158 0.02029 0.01031 0.000001000.00000 293 D159 0.01915 -0.00720 0.000001000.00000 294 D160 0.02245 -0.00895 0.000001000.00000 295 D161 -0.00423 0.00441 0.000001000.00000 296 D162 -0.00093 0.00266 0.000001000.00000 297 D163 -0.02336 0.00380 0.000001000.00000 298 D164 -0.00338 0.02604 0.000001000.00000 299 D165 -0.02093 -0.01366 0.000001000.00000 300 D166 -0.00095 0.00859 0.000001000.00000 301 D167 -0.03935 -0.00394 0.000001000.00000 302 D168 -0.01937 0.01830 0.000001000.00000 303 D169 -0.01065 -0.00369 0.000001000.00000 304 D170 0.08448 0.02131 0.000001000.00000 305 D171 0.00915 -0.00095 0.000001000.00000 306 D172 -0.04479 -0.01823 0.000001000.00000 307 D173 -0.21324 -0.14860 0.000001000.00000 308 D174 -0.13297 -0.14627 0.000001000.00000 309 D175 -0.08098 -0.12938 0.000001000.00000 RFO step: Lambda0=1.526619431D-02 Lambda=-4.31529145D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.04150989 RMS(Int)= 0.00866435 Iteration 2 RMS(Cart)= 0.00581156 RMS(Int)= 0.00084597 Iteration 3 RMS(Cart)= 0.00011137 RMS(Int)= 0.00083675 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00083675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77504 0.00400 0.00000 -0.00124 -0.00194 2.77310 R2 3.79668 -0.01466 0.00000 -0.11387 -0.11544 3.68124 R3 2.82902 -0.00082 0.00000 -0.00622 -0.00562 2.82340 R4 4.59911 0.00419 0.00000 0.01749 0.01798 4.61709 R5 4.45506 -0.00748 0.00000 -0.07069 -0.07085 4.38420 R6 2.07992 -0.00050 0.00000 0.00116 0.00116 2.08109 R7 2.57897 -0.00241 0.00000 -0.00358 -0.00540 2.57357 R8 4.81336 0.00636 0.00000 0.05944 0.05941 4.87276 R9 4.66623 0.00531 0.00000 0.03050 0.03123 4.69747 R10 2.07129 0.00046 0.00000 0.00240 0.00240 2.07369 R11 2.82018 0.00233 0.00000 -0.00308 -0.00489 2.81529 R12 4.28128 0.00596 0.00000 0.05043 0.05031 4.33159 R13 4.84436 0.00818 0.00000 0.05002 0.04988 4.89424 R14 4.95212 0.00650 0.00000 0.04322 0.04400 4.99611 R15 2.08458 -0.00133 0.00000 -0.00291 -0.00284 2.08175 R16 3.43618 -0.01105 0.00000 -0.00012 -0.00057 3.43561 R17 2.84793 -0.00159 0.00000 -0.00982 -0.00958 2.83836 R18 4.27713 0.00561 0.00000 0.05406 0.05376 4.33089 R19 3.95129 -0.00333 0.00000 -0.00264 -0.00227 3.94902 R20 5.05517 0.00720 0.00000 0.04166 0.04138 5.09655 R21 2.10727 -0.00093 0.00000 -0.00475 -0.00436 2.10292 R22 2.76858 0.00429 0.00000 0.00493 0.00446 2.77304 R23 2.80883 0.00842 0.00000 0.02658 0.02676 2.83559 R24 2.07140 0.00073 0.00000 -0.00073 -0.00079 2.07061 R25 2.77306 0.01076 0.00000 0.05394 0.05443 2.82749 R26 2.06192 0.00056 0.00000 -0.00025 -0.00005 2.06187 R27 2.85657 -0.00148 0.00000 0.00103 0.00024 2.85682 R28 2.09260 0.00151 0.00000 0.00350 0.00350 2.09610 R29 2.18026 0.00207 0.00000 -0.00414 -0.00454 2.17572 R30 3.99104 -0.00308 0.00000 0.01682 0.01706 4.00810 R31 2.10516 0.00006 0.00000 0.00322 0.00322 2.10838 R32 2.16959 -0.00366 0.00000 -0.00796 -0.00511 2.16448 R33 2.64018 0.00168 0.00000 -0.00039 -0.00009 2.64009 R34 2.31529 -0.00317 0.00000 -0.00198 -0.00154 2.31376 R35 4.64364 0.00283 0.00000 0.01802 0.01805 4.66169 R36 4.75309 0.00241 0.00000 0.03682 0.03667 4.78976 R37 2.67968 0.00088 0.00000 -0.00715 -0.00682 2.67286 R38 2.31076 0.00131 0.00000 -0.00406 -0.00406 2.30671 R39 4.52190 0.00709 0.00000 0.02181 0.02104 4.54293 R40 4.47943 0.00535 0.00000 0.04366 0.04448 4.52390 R41 3.69527 0.00778 0.00000 0.06120 0.06180 3.75706 A1 1.70247 0.00182 0.00000 0.01717 0.01746 1.71993 A2 1.88195 0.00017 0.00000 0.02207 0.02218 1.90413 A3 2.18119 0.00268 0.00000 0.02394 0.02418 2.20538 A4 2.10140 -0.00046 0.00000 -0.01681 -0.01720 2.08420 A5 1.90683 -0.00051 0.00000 -0.01861 -0.02016 1.88666 A6 1.78899 -0.00133 0.00000 -0.00070 -0.00053 1.78846 A7 2.50555 0.00190 0.00000 0.00085 -0.00134 2.50421 A8 1.72529 -0.00085 0.00000 -0.02181 -0.02314 1.70215 A9 2.03914 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-3.09999 0.00058 0.00000 0.00550 0.00496 -3.09503 D83 0.79247 0.00007 0.00000 0.09785 0.09770 0.89017 D84 -3.13479 -0.00268 0.00000 0.06210 0.06197 -3.07281 D85 -1.16357 -0.00183 0.00000 0.07011 0.07119 -1.09238 D86 -1.12653 -0.00066 0.00000 0.10988 0.10977 -1.01676 D87 1.22940 -0.00340 0.00000 0.07412 0.07404 1.30344 D88 -3.08256 -0.00255 0.00000 0.08214 0.08326 -2.99931 D89 -0.67561 -0.00091 0.00000 0.11632 0.11548 -0.56014 D90 1.68032 -0.00366 0.00000 0.08056 0.07975 1.76007 D91 -2.63165 -0.00281 0.00000 0.08858 0.08896 -2.54269 D92 -1.65204 -0.00143 0.00000 0.10678 0.10679 -1.54525 D93 0.70389 -0.00418 0.00000 0.07102 0.07107 0.77496 D94 2.67511 -0.00332 0.00000 0.07904 0.08028 2.75539 D95 -0.90537 0.00049 0.00000 0.25495 0.25500 -0.65037 D96 1.45056 -0.00226 0.00000 0.21920 0.21927 1.66983 D97 -2.86140 -0.00140 0.00000 0.22722 0.22848 -2.63292 D98 -3.14007 -0.00039 0.00000 0.10137 0.10158 -3.03849 D99 -0.78414 -0.00314 0.00000 0.06562 0.06585 -0.71829 D100 1.18708 -0.00229 0.00000 0.07364 0.07507 1.26215 D101 1.01453 -0.00077 0.00000 -0.01785 -0.01682 0.99770 D102 2.13460 0.00057 0.00000 -0.02993 -0.02867 2.10592 D103 2.14288 -0.00114 0.00000 -0.00524 -0.00520 2.13768 D104 -3.02023 0.00020 0.00000 -0.01732 -0.01705 -3.03729 D105 2.35537 0.00122 0.00000 -0.01141 -0.01147 2.34389 D106 2.12634 -0.00009 0.00000 -0.16096 -0.16092 1.96542 D107 2.88331 0.00198 0.00000 -0.01171 -0.01166 2.87165 D108 0.05188 0.00015 0.00000 -0.01015 -0.01042 0.04146 D109 1.66344 0.00452 0.00000 0.02524 0.02490 1.68833 D110 -1.81779 -0.00389 0.00000 -0.04178 -0.04218 -1.85997 D111 -1.53697 -0.00395 0.00000 -0.03093 -0.03118 -1.56815 D112 0.07459 0.00043 0.00000 0.00446 0.00413 0.07872 D113 2.87655 -0.00799 0.00000 -0.06256 -0.06295 2.81360 D114 1.83206 0.00421 0.00000 -0.01084 -0.01116 1.82091 D115 -2.83956 0.00859 0.00000 0.02455 0.02416 -2.81541 D116 -0.03760 0.00018 0.00000 -0.04247 -0.04292 -0.08052 D117 1.44272 0.00064 0.00000 0.00173 0.00156 1.44429 D118 0.00731 0.00178 0.00000 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0.00000 -0.24006 -0.23823 0.31833 D137 -1.61938 -0.00430 0.00000 -0.19858 -0.19901 -1.81838 D138 2.35262 -0.00132 0.00000 -0.17132 -0.17190 2.18072 D139 0.09768 0.00183 0.00000 -0.01415 -0.01397 0.08371 D140 -1.10715 0.00259 0.00000 -0.00281 -0.00259 -1.10974 D141 1.11539 -0.00445 0.00000 -0.03263 -0.03249 1.08291 D142 -0.08943 -0.00369 0.00000 -0.02129 -0.02111 -0.11054 D143 -1.86597 -0.00097 0.00000 -0.00569 -0.00565 -1.87162 D144 -3.07080 -0.00021 0.00000 0.00565 0.00573 -3.06507 D145 -0.20916 0.00285 0.00000 -0.00935 -0.00913 -0.21829 D146 -1.41399 0.00360 0.00000 0.00199 0.00225 -1.41174 D147 -0.74385 0.00177 0.00000 0.00047 0.00067 -0.74318 D148 -1.94868 0.00252 0.00000 0.01181 0.01205 -1.93663 D149 2.57565 0.00103 0.00000 -0.01054 -0.00972 2.56593 D150 -2.66649 -0.00190 0.00000 0.00607 0.00673 -2.65976 D151 0.09013 -0.00238 0.00000 -0.02825 -0.02847 0.06166 D152 -0.93999 0.00474 0.00000 0.02204 0.02181 -0.91817 D153 2.16774 0.00274 0.00000 0.00952 0.00923 2.17697 D154 1.16805 -0.00317 0.00000 -0.02645 -0.02687 1.14118 D155 0.13793 0.00395 0.00000 0.02384 0.02342 0.16135 D156 -3.03753 0.00194 0.00000 0.01132 0.01084 -3.02669 D157 -0.87637 -0.00018 0.00000 0.00177 0.00216 -0.87420 D158 -3.08279 0.00080 0.00000 0.02165 0.02136 -3.06143 D159 -2.82982 -0.00100 0.00000 -0.02454 -0.02363 -2.85345 D160 1.24695 -0.00003 0.00000 -0.00466 -0.00444 1.24250 D161 1.27947 -0.00043 0.00000 -0.01034 -0.01019 1.26928 D162 -0.92695 0.00054 0.00000 0.00955 0.00900 -0.91795 D163 0.77207 0.00075 0.00000 0.01801 0.01800 0.79008 D164 3.03076 -0.00107 0.00000 0.01014 0.01001 3.04078 D165 2.78685 0.00099 0.00000 -0.00043 -0.00016 2.78669 D166 -1.23765 -0.00083 0.00000 -0.00830 -0.00815 -1.24580 D167 -1.27756 0.00126 0.00000 0.01562 0.01559 -1.26196 D168 0.98113 -0.00055 0.00000 0.00775 0.00760 0.98874 D169 -1.90883 0.00079 0.00000 0.00171 0.00203 -1.90680 D170 1.04089 -0.00324 0.00000 -0.03164 -0.03109 1.00980 D171 1.73003 -0.00106 0.00000 -0.00250 -0.00279 1.72724 D172 -1.36729 0.00150 0.00000 0.01345 0.01310 -1.35418 D173 2.06122 0.00361 0.00000 -0.10444 -0.10465 1.95656 D174 -1.45547 -0.00337 0.00000 -0.23778 -0.23559 -1.69106 D175 0.34060 -0.00158 0.00000 -0.16903 -0.16926 0.17134 Item Value Threshold Converged? Maximum Force 0.014660 0.000450 NO RMS Force 0.003151 0.000300 NO Maximum Displacement 0.374767 0.001800 NO RMS Displacement 0.045388 0.001200 NO Predicted change in Energy=-1.955142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624090 0.721689 2.580153 2 6 0 -0.946506 2.021054 2.502903 3 6 0 0.413331 1.991907 2.434363 4 6 0 1.042308 0.641810 2.401283 5 6 0 0.386697 0.034212 0.818154 6 6 0 -1.080139 0.008342 0.850969 7 6 0 -0.979436 -0.103204 3.646098 8 6 0 0.530319 -0.139740 3.577307 9 6 0 0.743864 1.376793 0.251142 10 8 0 -0.411170 2.115333 -0.017708 11 6 0 -1.530716 1.279660 0.203295 12 8 0 -2.605497 1.762118 -0.116205 13 1 0 -1.673535 -0.904208 0.925913 14 1 0 1.022425 -0.850120 0.938163 15 8 0 1.807664 1.979690 0.188140 16 1 0 -2.722901 0.680237 2.519513 17 1 0 -1.560706 -0.949910 4.065099 18 1 0 1.009628 -1.143489 3.664176 19 1 0 2.127059 0.632061 2.153128 20 1 0 1.040738 2.882100 2.268635 21 1 0 -1.530593 2.949203 2.463414 22 1 0 -1.134372 0.647021 4.505601 23 1 0 0.884883 0.428701 4.506332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467460 0.000000 3 C 2.405368 1.361875 0.000000 4 C 2.673584 2.422400 1.489788 0.000000 5 C 2.760531 2.926320 2.538781 1.818048 0.000000 6 C 1.948030 2.607250 2.944846 2.703615 1.467431 7 C 1.494077 2.412561 2.792417 2.488385 3.143640 8 C 2.525441 2.829202 2.421554 1.501994 2.768359 9 C 3.385360 2.888399 2.292177 2.291806 1.500532 10 O 3.187836 2.578556 2.589921 3.183612 2.380403 11 C 2.443257 2.485792 3.043728 3.443611 2.367628 12 O 3.052212 3.111113 3.958728 4.571577 3.579373 13 H 2.320020 3.401856 3.875295 3.455820 2.266451 14 H 3.488661 3.816902 3.269056 2.089730 1.095717 15 O 4.368207 3.597956 2.643829 2.696979 2.490171 16 H 1.101263 2.225679 3.400541 3.767260 3.602994 17 H 2.236811 3.412378 3.900052 3.475275 3.911972 18 H 3.404478 3.897351 3.420338 2.187066 3.142430 19 H 3.776440 3.390936 2.205706 1.112817 2.273420 20 H 3.444667 2.178399 1.101612 2.244214 3.262228 21 H 2.232530 1.097351 2.167050 3.456551 3.857468 22 H 1.988152 2.435993 2.914469 3.027559 4.035648 23 H 3.176626 3.146951 2.637997 2.121657 3.742522 6 7 8 9 10 6 C 0.000000 7 C 2.799166 0.000000 8 C 3.169925 1.511763 0.000000 9 C 2.357846 4.084836 3.661810 0.000000 10 O 2.375191 4.320684 4.346940 1.397077 0.000000 11 C 1.496245 3.750882 4.200776 2.277155 1.414417 12 O 2.517513 4.503157 5.205039 3.391407 2.224755 13 H 1.091092 2.919381 3.531469 3.391475 3.406114 14 H 2.272738 3.449384 2.777029 2.347070 3.429693 15 O 3.558787 4.905492 4.196433 1.224387 2.232487 16 H 2.436010 2.218703 3.517773 4.201090 3.720362 17 H 3.388188 1.109210 2.294930 5.027013 5.233207 18 H 3.688899 2.244749 1.115704 4.251030 5.118091 19 H 3.517209 3.524186 2.274542 2.466862 3.654481 20 H 3.842705 3.858828 3.332366 2.534633 2.814842 21 H 3.384014 3.319594 3.876814 3.541155 2.846825 22 H 3.710416 1.151342 2.062018 4.707522 4.810331 23 H 4.171294 2.120993 1.145394 4.361813 4.999142 11 12 13 14 15 11 C 0.000000 12 O 1.220656 0.000000 13 H 2.304745 3.010624 0.000000 14 H 3.405073 4.593179 2.696530 0.000000 15 O 3.411019 4.428990 4.580385 3.031000 0.000000 16 H 2.673103 2.851536 2.480160 4.343976 5.258317 17 H 4.459306 5.092149 3.141545 4.057124 5.912638 18 H 4.929776 5.983558 3.841185 2.741784 4.740668 19 H 4.195301 5.368798 4.279099 2.212062 2.404017 20 H 3.666854 4.498539 4.848331 3.962318 2.393946 21 H 2.809896 3.036284 4.151279 4.824848 4.154611 22 H 4.366596 4.976820 3.938423 4.429427 5.391851 23 H 5.007532 5.943787 4.597994 3.792906 4.680158 16 17 18 19 20 16 H 0.000000 17 H 2.529211 0.000000 18 H 4.309060 2.608607 0.000000 19 H 4.864018 4.444983 2.585439 0.000000 20 H 4.367622 4.967806 4.260736 2.501222 0.000000 21 H 2.563777 4.215374 4.964341 4.340950 2.579572 22 H 2.543437 1.710553 2.917303 4.021353 3.838059 23 H 4.126357 2.841859 1.787895 2.668694 3.324266 21 22 23 21 H 0.000000 22 H 3.102831 0.000000 23 H 4.044870 2.031023 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 0.852451 -1.455653 0.215737 2 6 0 0.367216 -0.626219 1.324802 3 6 0 0.547299 0.717896 1.199791 4 6 0 1.174936 1.183124 -0.068713 5 6 0 -0.108079 0.675537 -1.252575 6 6 0 -0.315826 -0.775631 -1.186946 7 6 0 2.254340 -1.058488 -0.114767 8 6 0 2.462534 0.432359 -0.254261 9 6 0 -1.104457 1.259290 -0.294421 10 8 0 -1.842194 0.244435 0.320103 11 6 0 -1.491909 -0.984646 -0.285896 12 8 0 -2.157004 -1.943837 0.071318 13 1 0 0.023669 -1.476556 -1.951099 14 1 0 0.467926 1.181796 -2.035209 15 8 0 -1.227393 2.385364 0.170301 16 1 0 0.629380 -2.534066 0.208990 17 1 0 2.877674 -1.785170 -0.674887 18 1 0 3.031132 0.775032 -1.150959 19 1 0 1.139498 2.282452 -0.237777 20 1 0 0.141227 1.461661 1.903687 21 1 0 -0.145714 -1.087140 2.178403 22 1 0 2.693041 -1.236499 0.934729 23 1 0 3.123861 0.725366 0.633839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008389 1.0212463 0.7383159 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 482.3390090347 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=895364. SCF Done: E(RAM1) = -0.116371112164E-01 A.U. after 13 cycles Convg = 0.9339D-08 -V/T = 0.9998 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 0.021220064 -0.020446381 -0.038023949 2 6 0.008024956 0.006504543 0.012378435 3 6 -0.006579156 0.004397303 0.023284814 4 6 -0.025829273 0.003226542 -0.009514646 5 6 0.019829720 0.021751711 0.068929900 6 6 -0.022338069 0.026244271 0.053300440 7 6 -0.009596701 0.028929489 0.031186018 8 6 0.013021965 -0.006422028 0.003219860 9 6 0.007473254 -0.005868834 -0.042314511 10 8 -0.003832699 -0.006930367 -0.018396761 11 6 0.001526340 -0.008131342 -0.020410353 12 8 -0.002659554 -0.001558413 0.000105249 13 1 0.000344294 -0.002756165 -0.013850981 14 1 -0.002598475 -0.008615420 -0.028811723 15 8 0.005045097 0.000799599 -0.016798410 16 1 -0.000469453 0.001264592 -0.000663793 17 1 0.007206657 -0.014634836 -0.017104890 18 1 -0.006615720 -0.003499403 -0.005580715 19 1 0.000273839 -0.001756046 0.012011741 20 1 -0.001899919 -0.000328418 0.005546811 21 1 -0.000441891 -0.000466950 -0.000833362 22 1 -0.003694792 -0.005160498 0.008348556 23 1 0.002589518 -0.006542946 -0.006007730 ------------------------------------------------------------------- Cartesian Forces: Max 0.068929900 RMS 0.017419926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015720199 RMS 0.002876070 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 --- 0.00123 0.00274 0.00979 0.02091 0.02246 Eigenvalues --- 0.02384 0.02963 0.03072 0.03255 0.03341 Eigenvalues --- 0.03446 0.03722 0.03823 0.03918 0.04150 Eigenvalues --- 0.04364 0.04403 0.04839 0.04878 0.05314 Eigenvalues --- 0.05455 0.05644 0.05851 0.06558 0.06617 Eigenvalues --- 0.06896 0.07266 0.07365 0.07587 0.07654 Eigenvalues --- 0.07937 0.08837 0.08884 0.09111 0.09743 Eigenvalues --- 0.10523 0.11321 0.11768 0.12841 0.13214 Eigenvalues --- 0.16651 0.19633 0.20749 0.22690 0.23057 Eigenvalues --- 0.25093 0.25649 0.26658 0.27083 0.27563 Eigenvalues --- 0.28452 0.30597 0.33706 0.33716 0.34488 Eigenvalues --- 0.35009 0.36282 0.37229 0.37318 0.42006 Eigenvalues --- 0.71925 0.86182 1.019901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D97 D96 D95 D136 D174 1 0.25634 0.25595 0.24968 -0.17267 -0.16663 D106 D135 D25 D134 D138 1 -0.15916 -0.15903 0.15816 -0.14786 -0.14730 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02594 0.00081 0.00102 0.00123 2 R2 0.08886 -0.05167 -0.01036 0.00274 3 R3 0.02774 -0.00023 -0.04388 0.00979 4 R4 -0.12359 -0.01282 0.00744 0.02091 5 R5 0.04178 -0.02901 0.01181 0.02246 6 R6 -0.00057 0.00333 -0.00495 0.02384 7 R7 0.03333 -0.00042 0.00086 0.02963 8 R8 -0.11163 0.01155 -0.00045 0.03072 9 R9 -0.09029 0.00775 0.00233 0.03255 10 R10 0.00088 0.00025 -0.00212 0.03341 11 R11 -0.02564 -0.00420 0.00139 0.03446 12 R12 -0.11816 0.00006 -0.00037 0.03722 13 R13 -0.11992 -0.00565 0.00047 0.03823 14 R14 -0.09942 0.00200 -0.00273 0.03918 15 R15 0.00066 -0.00073 -0.00420 0.04150 16 R16 0.05257 0.05255 -0.00007 0.04364 17 R17 0.01013 -0.00312 -0.00043 0.04403 18 R18 -0.13767 0.00290 0.00220 0.04839 19 R19 -0.00758 0.01413 0.00058 0.04878 20 R20 -0.13080 -0.01457 0.00413 0.05314 21 R21 -0.00310 -0.00249 0.00194 0.05455 22 R22 0.16577 -0.00670 -0.00343 0.05644 23 R23 -0.25554 -0.00049 0.00076 0.05851 24 R24 -0.00488 -0.00244 0.00023 0.06558 25 R25 -0.28200 0.01031 -0.00005 0.06617 26 R26 -0.00712 0.00197 -0.00229 0.06896 27 R27 -0.02113 0.00340 0.00003 0.07266 28 R28 -0.01477 -0.00044 0.00100 0.07365 29 R29 -0.03258 -0.00720 0.00154 0.07587 30 R30 0.17358 -0.00199 -0.00434 0.07654 31 R31 -0.01721 -0.00001 -0.00071 0.07937 32 R32 -0.01152 -0.00167 -0.00285 0.08837 33 R33 0.00920 0.00338 0.00003 0.08884 34 R34 0.00054 0.00093 -0.00178 0.09111 35 R35 -0.04424 -0.00572 0.00133 0.09743 36 R36 -0.04519 0.01348 0.00193 0.10523 37 R37 0.00230 -0.00433 0.00240 0.11321 38 R38 -0.00154 -0.00102 0.00052 0.11768 39 R39 -0.06674 -0.02401 -0.00212 0.12841 40 R40 -0.04077 0.02461 0.00224 0.13214 41 R41 -0.16944 -0.01374 -0.00543 0.16651 42 A1 -0.02211 0.01591 0.00569 0.19633 43 A2 0.00379 0.01854 0.00065 0.20749 44 A3 -0.02866 0.01845 -0.00040 0.22690 45 A4 -0.01273 -0.01800 0.00060 0.23057 46 A5 0.00719 -0.01729 0.00091 0.25093 47 A6 0.00666 0.01246 -0.00084 0.25649 48 A7 -0.04899 -0.00823 0.00004 0.26658 49 A8 0.01635 -0.01701 -0.00065 0.27083 50 A9 0.01326 -0.00908 0.00121 0.27563 51 A10 -0.05472 0.00365 -0.00001 0.28452 52 A11 0.02421 0.00742 -0.00221 0.30597 53 A12 0.01172 0.00493 0.00031 0.33706 54 A13 -0.00388 0.00597 -0.00033 0.33716 55 A14 -0.00265 -0.01284 0.00090 0.34488 56 A15 0.00117 -0.00329 0.00618 0.35009 57 A16 -0.00606 -0.00015 -0.00355 0.36282 58 A17 0.00299 -0.00328 0.00080 0.37229 59 A18 0.02099 0.00468 0.00002 0.37318 60 A19 0.02527 -0.00577 0.00138 0.42006 61 A20 0.01769 -0.00690 -0.00187 0.71925 62 A21 0.00841 0.00047 -0.00591 0.86182 63 A22 0.01540 0.00667 -0.00138 1.01990 64 A23 -0.01891 0.00375 0.000001000.00000 65 A24 0.00569 0.00731 0.000001000.00000 66 A25 0.00502 0.00463 0.000001000.00000 67 A26 0.02208 0.00081 0.000001000.00000 68 A27 0.02276 -0.00373 0.000001000.00000 69 A28 -0.02478 -0.00737 0.000001000.00000 70 A29 0.00856 -0.01681 0.000001000.00000 71 A30 -0.02596 -0.00961 0.000001000.00000 72 A31 0.01364 0.01055 0.000001000.00000 73 A32 0.03675 0.01032 0.000001000.00000 74 A33 -0.04398 0.00047 0.000001000.00000 75 A34 0.00301 -0.00361 0.000001000.00000 76 A35 -0.01354 0.00447 0.000001000.00000 77 A36 0.02983 0.01276 0.000001000.00000 78 A37 -0.00167 0.00753 0.000001000.00000 79 A38 -0.03342 0.00678 0.000001000.00000 80 A39 -0.03976 -0.00294 0.000001000.00000 81 A40 -0.04286 -0.00008 0.000001000.00000 82 A41 -0.00297 0.00127 0.000001000.00000 83 A42 -0.01637 0.00436 0.000001000.00000 84 A43 -0.02028 0.00196 0.000001000.00000 85 A44 0.01836 0.00550 0.000001000.00000 86 A45 0.01776 0.00070 0.000001000.00000 87 A46 -0.03250 -0.00257 0.000001000.00000 88 A47 0.01514 -0.00119 0.000001000.00000 89 A48 0.00761 0.00785 0.000001000.00000 90 A49 0.00419 -0.01496 0.000001000.00000 91 A50 0.03284 -0.00209 0.000001000.00000 92 A51 -0.02589 -0.00025 0.000001000.00000 93 A52 -0.10495 -0.00540 0.000001000.00000 94 A53 -0.07410 -0.07534 0.000001000.00000 95 A54 0.04773 -0.00975 0.000001000.00000 96 A55 -0.04892 0.01227 0.000001000.00000 97 A56 0.03693 0.01667 0.000001000.00000 98 A57 0.09055 0.07701 0.000001000.00000 99 A58 -0.00249 -0.00119 0.000001000.00000 100 A59 -0.01341 -0.00323 0.000001000.00000 101 A60 0.10284 0.01251 0.000001000.00000 102 A61 -0.18817 -0.00405 0.000001000.00000 103 A62 -0.06223 -0.00156 0.000001000.00000 104 A63 0.01365 -0.00285 0.000001000.00000 105 A64 0.07388 0.01006 0.000001000.00000 106 A65 0.01575 0.00273 0.000001000.00000 107 A66 0.00648 0.00222 0.000001000.00000 108 A67 0.01490 -0.00181 0.000001000.00000 109 A68 0.01274 -0.00004 0.000001000.00000 110 A69 0.00461 0.00302 0.000001000.00000 111 A70 0.04840 0.01552 0.000001000.00000 112 A71 0.07802 0.01178 0.000001000.00000 113 A72 -0.00219 -0.00114 0.000001000.00000 114 A73 0.00624 0.00046 0.000001000.00000 115 A74 -0.01318 -0.01088 0.000001000.00000 116 A75 0.01282 0.00468 0.000001000.00000 117 A76 0.01127 -0.00463 0.000001000.00000 118 A77 0.01380 0.00604 0.000001000.00000 119 A78 -0.00267 -0.00024 0.000001000.00000 120 A79 -0.00544 -0.00151 0.000001000.00000 121 A80 -0.02900 0.00969 0.000001000.00000 122 A81 0.07188 -0.00759 0.000001000.00000 123 A82 -0.02611 0.00552 0.000001000.00000 124 A83 0.00465 -0.00100 0.000001000.00000 125 A84 -0.01179 -0.00560 0.000001000.00000 126 A85 0.00922 0.00658 0.000001000.00000 127 A86 0.01573 0.00354 0.000001000.00000 128 A87 0.01584 0.00026 0.000001000.00000 129 A88 0.01650 0.00601 0.000001000.00000 130 A89 -0.00955 -0.01628 0.000001000.00000 131 A90 -0.02774 -0.01635 0.000001000.00000 132 A91 -0.01048 0.00967 0.000001000.00000 133 A92 -0.01905 0.00903 0.000001000.00000 134 A93 0.13424 -0.00247 0.000001000.00000 135 D1 -0.03638 0.00439 0.000001000.00000 136 D2 -0.05279 -0.00813 0.000001000.00000 137 D3 -0.02910 -0.01146 0.000001000.00000 138 D4 -0.03697 -0.00200 0.000001000.00000 139 D5 -0.05338 -0.01452 0.000001000.00000 140 D6 -0.02969 -0.01785 0.000001000.00000 141 D7 -0.04329 -0.00910 0.000001000.00000 142 D8 -0.05970 -0.02161 0.000001000.00000 143 D9 -0.03601 -0.02495 0.000001000.00000 144 D10 -0.02539 -0.01449 0.000001000.00000 145 D11 -0.04181 -0.02701 0.000001000.00000 146 D12 -0.01811 -0.03034 0.000001000.00000 147 D13 0.02656 0.00968 0.000001000.00000 148 D14 0.02952 -0.01206 0.000001000.00000 149 D15 0.00708 0.00009 0.000001000.00000 150 D16 0.04575 0.09741 0.000001000.00000 151 D17 -0.07653 0.12413 0.000001000.00000 152 D18 -0.05359 0.10799 0.000001000.00000 153 D19 0.00707 0.10495 0.000001000.00000 154 D20 0.02535 0.11595 0.000001000.00000 155 D21 -0.09693 0.14267 0.000001000.00000 156 D22 -0.07399 0.12654 0.000001000.00000 157 D23 -0.01333 0.12350 0.000001000.00000 158 D24 0.04777 0.13144 0.000001000.00000 159 D25 -0.07451 0.15816 0.000001000.00000 160 D26 -0.05158 0.14203 0.000001000.00000 161 D27 0.00908 0.13899 0.000001000.00000 162 D28 0.02381 0.11817 0.000001000.00000 163 D29 -0.09847 0.14489 0.000001000.00000 164 D30 -0.07553 0.12875 0.000001000.00000 165 D31 -0.01487 0.12571 0.000001000.00000 166 D32 0.04669 0.11418 0.000001000.00000 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-0.00905 0.000001000.00000 282 D148 -0.02076 -0.00695 0.000001000.00000 283 D149 0.01270 -0.00294 0.000001000.00000 284 D150 0.00711 0.01758 0.000001000.00000 285 D151 0.01615 -0.01844 0.000001000.00000 286 D152 -0.05553 -0.00217 0.000001000.00000 287 D153 -0.01920 -0.00263 0.000001000.00000 288 D154 0.01383 -0.01459 0.000001000.00000 289 D155 -0.05785 0.00168 0.000001000.00000 290 D156 -0.02151 0.00123 0.000001000.00000 291 D157 0.01659 0.00808 0.000001000.00000 292 D158 0.01450 0.02161 0.000001000.00000 293 D159 0.01955 -0.01366 0.000001000.00000 294 D160 0.01746 -0.00012 0.000001000.00000 295 D161 -0.00290 -0.00150 0.000001000.00000 296 D162 -0.00498 0.01203 0.000001000.00000 297 D163 -0.02700 0.01049 0.000001000.00000 298 D164 -0.00551 0.01429 0.000001000.00000 299 D165 -0.01655 -0.00885 0.000001000.00000 300 D166 0.00495 -0.00504 0.000001000.00000 301 D167 -0.03554 0.00237 0.000001000.00000 302 D168 -0.01404 0.00618 0.000001000.00000 303 D169 -0.00704 -0.00507 0.000001000.00000 304 D170 0.07787 0.00502 0.000001000.00000 305 D171 0.00559 -0.00470 0.000001000.00000 306 D172 -0.04248 -0.00464 0.000001000.00000 307 D173 -0.18551 -0.14182 0.000001000.00000 308 D174 -0.08090 -0.16663 0.000001000.00000 309 D175 -0.05130 -0.14126 0.000001000.00000 RFO step: Lambda0=1.804174919D-03 Lambda=-4.35519501D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.03337782 RMS(Int)= 0.00331464 Iteration 2 RMS(Cart)= 0.00166364 RMS(Int)= 0.00089478 Iteration 3 RMS(Cart)= 0.00000870 RMS(Int)= 0.00089473 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00089473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77310 0.00454 0.00000 0.01082 0.00976 2.78286 R2 3.68124 -0.01572 0.00000 -0.07498 -0.07591 3.60533 R3 2.82340 0.00117 0.00000 0.00437 0.00419 2.82759 R4 4.61709 0.00026 0.00000 0.01531 0.01497 4.63206 R5 4.38420 -0.00808 0.00000 -0.03794 -0.03792 4.34628 R6 2.08109 0.00046 0.00000 -0.00171 -0.00171 2.07937 R7 2.57357 -0.00294 0.00000 -0.00429 -0.00593 2.56764 R8 4.87276 0.00537 0.00000 0.03389 0.03386 4.90663 R9 4.69747 0.00436 0.00000 0.01657 0.01702 4.71448 R10 2.07369 -0.00013 0.00000 0.00020 0.00020 2.07390 R11 2.81529 0.00260 0.00000 0.01319 0.01180 2.82709 R12 4.33159 0.00452 0.00000 0.03544 0.03525 4.36683 R13 4.89424 0.00651 0.00000 0.05718 0.05702 4.95126 R14 4.99611 0.00560 0.00000 0.04520 0.04572 5.04184 R15 2.08175 -0.00118 0.00000 -0.00078 -0.00070 2.08104 R16 3.43561 -0.01206 0.00000 -0.13488 -0.13577 3.29984 R17 2.83836 0.00069 0.00000 0.00697 0.00808 2.84644 R18 4.33089 0.00217 0.00000 0.02107 0.02076 4.35164 R19 3.94902 -0.00415 0.00000 -0.03743 -0.03682 3.91220 R20 5.09655 0.00517 0.00000 0.06128 0.06067 5.15722 R21 2.10292 -0.00004 0.00000 0.00301 0.00291 2.10583 R22 2.77304 0.00521 0.00000 0.02083 0.02128 2.79432 R23 2.83559 0.00085 0.00000 0.02033 0.02145 2.85705 R24 2.07061 0.00197 0.00000 0.00594 0.00651 2.07711 R25 2.82749 -0.00125 0.00000 0.01736 0.01794 2.84544 R26 2.06187 0.00239 0.00000 0.00148 0.00166 2.06353 R27 2.85682 -0.00083 0.00000 -0.00390 -0.00588 2.85093 R28 2.09610 0.00093 0.00000 0.00381 0.00381 2.09992 R29 2.17572 -0.00058 0.00000 0.00326 0.00359 2.17931 R30 4.00810 -0.00233 0.00000 0.00816 0.00790 4.01600 R31 2.10838 -0.00013 0.00000 0.00250 0.00250 2.11087 R32 2.16448 -0.00336 0.00000 -0.00461 -0.00046 2.16402 R33 2.64009 -0.00074 0.00000 -0.00437 -0.00419 2.63590 R34 2.31376 -0.00201 0.00000 -0.00244 -0.00140 2.31236 R35 4.66169 0.00216 0.00000 0.02545 0.02583 4.68752 R36 4.78976 0.00284 0.00000 0.01178 0.01170 4.80147 R37 2.67286 -0.00067 0.00000 -0.00126 -0.00091 2.67195 R38 2.30671 0.00170 0.00000 0.00061 0.00061 2.30732 R39 4.54293 0.00667 0.00000 0.07362 0.07304 4.61597 R40 4.52390 0.00535 0.00000 0.01723 0.01810 4.54200 R41 3.75706 0.00593 0.00000 0.06333 0.06284 3.81991 A1 1.71993 0.00067 0.00000 -0.00541 -0.00506 1.71487 A2 1.90413 -0.00026 0.00000 -0.01641 -0.01627 1.88785 A3 2.20538 0.00212 0.00000 -0.00067 -0.00038 2.20500 A4 2.08420 -0.00006 0.00000 0.01199 0.01146 2.09566 A5 1.88666 0.00132 0.00000 0.01879 0.01701 1.90367 A6 1.78846 -0.00100 0.00000 -0.01525 -0.01498 1.77348 A7 2.50421 0.00120 0.00000 0.01978 0.01782 2.52203 A8 1.70215 0.00042 0.00000 0.01587 0.01449 1.71664 A9 2.03646 -0.00030 0.00000 0.00660 0.00783 2.04429 A10 1.00890 0.00074 0.00000 0.00536 0.00521 1.01412 A11 1.56396 -0.00104 0.00000 -0.01738 -0.01722 1.54674 A12 1.48378 -0.00181 0.00000 -0.01437 -0.01404 1.46974 A13 2.03169 -0.00067 0.00000 -0.01059 -0.01121 2.02048 A14 1.75147 -0.00246 0.00000 -0.00217 -0.00235 1.74912 A15 2.10023 0.00037 0.00000 0.00404 0.00438 2.10462 A16 1.75354 0.00042 0.00000 0.00283 0.00287 1.75641 A17 2.15049 0.00025 0.00000 0.00675 0.00702 2.15750 A18 1.61521 0.00028 0.00000 -0.00476 -0.00452 1.61070 A19 1.66482 0.00019 0.00000 0.00065 0.00088 1.66569 A20 2.02871 -0.00021 0.00000 0.00141 0.00132 2.03003 A21 1.76977 -0.00030 0.00000 -0.00433 -0.00426 1.76551 A22 2.17664 -0.00162 0.00000 -0.01656 -0.01620 2.16045 A23 2.16393 0.00039 0.00000 0.00066 0.00070 2.16462 A24 1.72801 -0.00195 0.00000 -0.01740 -0.01727 1.71074 A25 2.08119 -0.00038 0.00000 -0.00488 -0.00498 2.07620 A26 0.88114 -0.00186 0.00000 -0.01171 -0.01119 0.86995 A27 1.57116 0.00032 0.00000 0.00400 0.00402 1.57518 A28 1.74158 0.00045 0.00000 0.01050 0.01040 1.75198 A29 1.88625 -0.00022 0.00000 0.01263 0.01324 1.89950 A30 2.28965 0.00169 0.00000 0.01726 0.01662 2.30627 A31 2.00913 -0.00058 0.00000 -0.01433 -0.01448 1.99466 A32 1.96598 -0.00049 0.00000 -0.01019 -0.01043 1.95555 A33 1.10801 -0.00063 0.00000 -0.00036 -0.00092 1.10709 A34 1.72582 0.00098 0.00000 0.01141 0.01140 1.73723 A35 2.60033 -0.00015 0.00000 0.00026 -0.00051 2.59983 A36 1.74514 -0.00060 0.00000 -0.00932 -0.00984 1.73530 A37 3.06902 -0.00121 0.00000 -0.00816 -0.00914 3.05988 A38 2.09707 0.00002 0.00000 -0.00770 -0.00790 2.08917 A39 1.12725 0.00068 0.00000 0.00443 0.00373 1.13097 A40 1.35136 -0.00006 0.00000 -0.00154 -0.00211 1.34924 A41 1.41708 -0.00004 0.00000 -0.00075 -0.00029 1.41679 A42 1.92504 0.00005 0.00000 -0.00493 -0.00545 1.91959 A43 1.83605 -0.00128 0.00000 -0.00425 -0.00454 1.83151 A44 2.16915 -0.00014 0.00000 -0.00751 -0.00896 2.16018 A45 2.24645 -0.00076 0.00000 -0.01332 -0.01665 2.22981 A46 1.86765 0.00050 0.00000 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0.96125 -0.00035 0.00000 -0.00800 -0.00838 0.95287 A66 2.04624 0.00087 0.00000 0.00186 0.00131 2.04756 A67 0.96239 -0.00036 0.00000 -0.00223 -0.00251 0.95988 A68 1.92721 0.00036 0.00000 0.00059 0.00068 1.92789 A69 2.30074 -0.00015 0.00000 -0.00461 -0.00586 2.29488 A70 1.12852 -0.00390 0.00000 -0.04375 -0.04367 1.08485 A71 1.83225 -0.00519 0.00000 -0.05208 -0.05216 1.78009 A72 2.03545 -0.00067 0.00000 -0.00239 -0.00172 2.03373 A73 2.45204 0.00088 0.00000 0.00329 0.00267 2.45471 A74 1.50681 0.00169 0.00000 0.02177 0.02186 1.52867 A75 1.04710 -0.00057 0.00000 -0.01007 -0.01048 1.03662 A76 1.53499 -0.00119 0.00000 -0.00324 -0.00371 1.53128 A77 1.64676 -0.00105 0.00000 -0.01404 -0.01421 1.63255 A78 1.88809 0.00037 0.00000 0.00437 0.00415 1.89224 A79 1.89355 0.00119 0.00000 0.00976 0.00925 1.90280 A80 1.88730 0.00250 0.00000 0.00831 0.00870 1.89600 A81 1.35124 -0.00448 0.00000 -0.03275 -0.03280 1.31844 A82 1.90836 0.00288 0.00000 0.01483 0.01499 1.92336 A83 1.90846 0.00084 0.00000 0.00160 0.00165 1.91011 A84 2.36639 -0.00103 0.00000 -0.00130 -0.00128 2.36511 A85 2.00701 0.00011 0.00000 -0.00107 -0.00126 2.00575 A86 0.89977 -0.00086 0.00000 -0.01248 -0.01272 0.88704 A87 0.90578 -0.00085 0.00000 -0.00783 -0.00810 0.89767 A88 1.09676 -0.00158 0.00000 -0.01819 -0.01851 1.07825 A89 1.51495 0.00480 0.00000 0.04930 0.04975 1.56470 A90 1.53592 0.00286 0.00000 0.04139 0.04231 1.57823 A91 1.55981 0.00597 0.00000 0.02844 0.02859 1.58839 A92 1.66437 0.00261 0.00000 0.01595 0.01644 1.68081 A93 1.83407 0.00055 0.00000 0.00996 0.00893 1.84300 D1 -1.10550 -0.00006 0.00000 0.00147 0.00112 -1.10439 D2 0.26442 -0.00006 0.00000 0.01273 0.01233 0.27676 D3 1.99509 -0.00115 0.00000 0.00684 0.00669 2.00178 D4 0.85990 0.00161 0.00000 0.01477 0.01269 0.87259 D5 2.22983 0.00161 0.00000 0.02603 0.02391 2.25374 D6 -2.32269 0.00051 0.00000 0.02014 0.01826 -2.30443 D7 -1.15208 -0.00029 0.00000 0.00844 0.00801 -1.14407 D8 0.21785 -0.00029 0.00000 0.01970 0.01923 0.23708 D9 1.94851 -0.00138 0.00000 0.01381 0.01359 1.96210 D10 -3.01834 0.00073 0.00000 0.01903 0.01843 -2.99991 D11 -1.64841 0.00073 0.00000 0.03029 0.02965 -1.61877 D12 0.08225 -0.00036 0.00000 0.02440 0.02400 0.10625 D13 0.98628 0.00057 0.00000 -0.01001 -0.00936 0.97692 D14 -0.99297 0.00018 0.00000 0.00450 0.00551 -0.98745 D15 3.12976 0.00043 0.00000 -0.00399 -0.00358 3.12618 D16 -0.83674 -0.00178 0.00000 -0.09909 -0.09696 -0.93370 D17 2.79065 0.00502 0.00000 -0.05544 -0.05480 2.73585 D18 0.99251 0.00110 0.00000 -0.07850 -0.07797 0.91454 D19 -0.23052 -0.00322 0.00000 -0.11448 -0.11772 -0.34825 D20 1.01637 -0.00053 0.00000 -0.10397 -0.10242 0.91395 D21 -1.63943 0.00627 0.00000 -0.06032 -0.06026 -1.69968 D22 2.84562 0.00235 0.00000 -0.08338 -0.08343 2.76219 D23 1.62259 -0.00197 0.00000 -0.11935 -0.12318 1.49941 D24 0.71962 0.00000 0.00000 -0.11440 -0.11277 0.60685 D25 -1.93618 0.00680 0.00000 -0.07074 -0.07061 -2.00679 D26 2.54887 0.00288 0.00000 -0.09381 -0.09378 2.45509 D27 1.32583 -0.00144 0.00000 -0.12978 -0.13353 1.19231 D28 1.47987 0.00082 0.00000 -0.09866 -0.09705 1.38282 D29 -1.17593 0.00762 0.00000 -0.05501 -0.05488 -1.23081 D30 -2.97406 0.00369 0.00000 -0.07807 -0.07806 -3.05212 D31 2.08609 -0.00062 0.00000 -0.11404 -0.11781 1.96828 D32 3.01895 -0.00104 0.00000 -0.10615 -0.10465 2.91430 D33 0.36315 0.00576 0.00000 -0.06249 -0.06248 0.30067 D34 -1.43499 0.00184 0.00000 -0.08556 -0.08566 -1.52065 D35 -2.65802 -0.00248 0.00000 -0.12153 -0.12541 -2.78343 D36 -1.28566 0.00001 0.00000 0.02363 0.02360 -1.26206 D37 2.81003 -0.00249 0.00000 0.01338 0.01343 2.82347 D38 -2.22521 -0.00045 0.00000 0.00847 0.00832 -2.21688 D39 1.87049 -0.00296 0.00000 -0.00178 -0.00185 1.86864 D40 2.58573 0.00099 0.00000 0.01418 0.01384 2.59958 D41 0.39824 -0.00152 0.00000 0.00394 0.00367 0.40192 D42 0.03379 -0.00006 0.00000 0.02861 0.02827 0.06205 D43 1.33068 -0.00115 0.00000 0.02206 0.02187 1.35255 D44 1.61276 -0.00120 0.00000 0.03067 0.03003 1.64279 D45 3.02719 -0.00174 0.00000 0.00615 0.00611 3.03330 D46 -1.25738 0.00169 0.00000 0.02835 0.02825 -1.22913 D47 0.03951 0.00060 0.00000 0.02180 0.02185 0.06136 D48 0.32159 0.00055 0.00000 0.03042 0.03001 0.35160 D49 1.73602 0.00001 0.00000 0.00589 0.00609 1.74212 D50 -3.06551 0.00107 0.00000 0.02316 0.02260 -3.04291 D51 -1.76862 -0.00003 0.00000 0.01660 0.01620 -1.75242 D52 -1.48653 -0.00007 0.00000 0.02522 0.02435 -1.46218 D53 -0.07210 -0.00061 0.00000 0.00069 0.00044 -0.07166 D54 -1.47909 -0.00082 0.00000 -0.01327 -0.01297 -1.49205 D55 2.68407 -0.00087 0.00000 -0.01593 -0.01602 2.66805 D56 1.29916 0.00183 0.00000 -0.00852 -0.00869 1.29047 D57 -2.64162 -0.00040 0.00000 -0.01837 -0.01863 -2.66025 D58 -2.79825 0.00225 0.00000 -0.00056 -0.00037 -2.79862 D59 -0.45584 0.00002 0.00000 -0.01042 -0.01031 -0.46615 D60 1.12111 -0.00102 0.00000 -0.00836 -0.00757 1.11354 D61 -0.93584 -0.00061 0.00000 -0.00648 -0.00578 -0.94161 D62 1.19125 -0.00029 0.00000 0.01001 0.01070 1.20195 D63 2.94861 0.00017 0.00000 0.00595 0.00645 2.95506 D64 -0.21961 -0.00033 0.00000 0.00613 0.00674 -0.21287 D65 -2.27656 0.00009 0.00000 0.00801 0.00853 -2.26803 D66 -0.14948 0.00041 0.00000 0.02450 0.02501 -0.12447 D67 1.60788 0.00086 0.00000 0.02044 0.02076 1.62864 D68 -1.87971 0.00051 0.00000 0.01251 0.01293 -1.86677 D69 2.34653 0.00092 0.00000 0.01439 0.01472 2.36125 D70 -1.80957 0.00124 0.00000 0.03088 0.03120 -1.77837 D71 -0.05221 0.00170 0.00000 0.02683 0.02696 -0.02526 D72 -1.35534 -0.00172 0.00000 -0.03145 -0.03156 -1.38690 D73 -2.49335 0.00006 0.00000 -0.00894 -0.00899 -2.50234 D74 1.35626 0.00027 0.00000 -0.00729 -0.00749 1.34877 D75 2.45667 0.00093 0.00000 0.01335 0.01313 2.46980 D76 -2.83867 -0.00024 0.00000 -0.01310 -0.01336 -2.85202 D77 -2.36143 -0.00022 0.00000 -0.01542 -0.01526 -2.37669 D78 -2.40423 0.00089 0.00000 0.01558 0.01538 -2.38885 D79 -1.04299 0.00040 0.00000 -0.01495 -0.01517 -1.05816 D80 0.95362 0.00021 0.00000 0.00131 0.00157 0.95519 D81 -2.15894 0.00070 0.00000 -0.00378 -0.00434 -2.16328 D82 -3.09503 0.00061 0.00000 -0.00587 -0.00603 -3.10106 D83 0.89017 0.00049 0.00000 -0.07464 -0.07473 0.81544 D84 -3.07281 -0.00208 0.00000 -0.10626 -0.10644 3.10393 D85 -1.09238 -0.00110 0.00000 -0.09651 -0.09530 -1.18768 D86 -1.01676 0.00031 0.00000 -0.08915 -0.08925 -1.10601 D87 1.30344 -0.00225 0.00000 -0.12077 -0.12097 1.18248 D88 -2.99931 -0.00127 0.00000 -0.11102 -0.10982 -3.10913 D89 -0.56014 -0.00057 0.00000 -0.10596 -0.10728 -0.66741 D90 1.76007 -0.00314 0.00000 -0.13758 -0.13899 1.62107 D91 -2.54269 -0.00216 0.00000 -0.12783 -0.12785 -2.67054 D92 -1.54525 -0.00103 0.00000 -0.09767 -0.09716 -1.64240 D93 0.77496 -0.00359 0.00000 -0.12929 -0.12887 0.64608 D94 2.75539 -0.00261 0.00000 -0.11954 -0.11773 2.63766 D95 -0.65037 0.00036 0.00000 -0.19957 -0.19944 -0.84981 D96 1.66983 -0.00220 0.00000 -0.23119 -0.23116 1.43868 D97 -2.63292 -0.00123 0.00000 -0.22144 -0.22001 -2.85293 D98 -3.03849 -0.00064 0.00000 -0.09047 -0.09029 -3.12878 D99 -0.71829 -0.00320 0.00000 -0.12210 -0.12200 -0.84029 D100 1.26215 -0.00222 0.00000 -0.11235 -0.11086 1.15129 D101 0.99770 -0.00096 0.00000 0.00363 0.00501 1.00271 D102 2.10592 0.00038 0.00000 0.03293 0.03462 2.14054 D103 2.13768 -0.00078 0.00000 -0.00934 -0.00965 2.12803 D104 -3.03729 0.00056 0.00000 0.01996 0.01997 -3.01732 D105 2.34389 0.00052 0.00000 0.01569 0.01568 2.35957 D106 1.96542 0.00026 0.00000 0.12836 0.12843 2.09385 D107 2.87165 0.00183 0.00000 0.02659 0.02624 2.89789 D108 0.04146 -0.00066 0.00000 0.02090 0.02104 0.06250 D109 1.68833 0.00573 0.00000 0.05376 0.05390 1.74223 D110 -1.85997 -0.00358 0.00000 -0.00337 -0.00273 -1.86270 D111 -1.56815 -0.00548 0.00000 -0.03050 -0.03057 -1.59873 D112 0.07872 0.00091 0.00000 0.00236 0.00228 0.08100 D113 2.81360 -0.00839 0.00000 -0.05477 -0.05435 2.75926 D114 1.82091 0.00306 0.00000 0.06772 0.06786 1.88876 D115 -2.81541 0.00945 0.00000 0.10058 0.10071 -2.71470 D116 -0.08052 0.00015 0.00000 0.04344 0.04408 -0.03644 D117 1.44429 0.00063 0.00000 0.00776 0.00738 1.45166 D118 0.01606 0.00104 0.00000 0.01273 0.01255 0.02861 D119 2.93266 -0.00159 0.00000 -0.02340 -0.02315 2.90951 D120 2.41194 0.00176 0.00000 0.01463 0.01502 2.42696 D121 1.61585 0.00102 0.00000 0.01711 0.01686 1.63271 D122 -1.95969 -0.00832 0.00000 -0.09516 -0.09475 -2.05443 D123 2.89527 -0.00791 0.00000 -0.09018 -0.08957 2.80570 D124 -0.47131 -0.01054 0.00000 -0.12631 -0.12528 -0.59659 D125 -0.99203 -0.00719 0.00000 -0.08829 -0.08711 -1.07914 D126 -1.78812 -0.00792 0.00000 -0.08581 -0.08527 -1.87339 D127 -1.40013 -0.00120 0.00000 -0.01106 -0.01027 -1.41040 D128 -0.14953 -0.00263 0.00000 -0.01714 -0.01686 -0.16639 D129 3.05223 -0.00080 0.00000 0.00044 0.00083 3.05306 D130 2.15425 0.00837 0.00000 0.04952 0.04999 2.20424 D131 -2.87833 0.00694 0.00000 0.04344 0.04341 -2.83493 D132 0.32343 0.00877 0.00000 0.06102 0.06109 0.38452 D133 -0.03316 0.00096 0.00000 0.12040 0.11864 0.08548 D134 -2.31724 0.00340 0.00000 0.15688 0.15592 -2.16132 D135 2.60240 -0.00509 0.00000 0.07562 0.07537 2.67778 D136 0.31833 -0.00265 0.00000 0.11211 0.11266 0.43098 D137 -1.81838 -0.00310 0.00000 0.07997 0.07918 -1.73920 D138 2.18072 -0.00065 0.00000 0.11645 0.11647 2.29719 D139 0.08371 0.00204 0.00000 0.02917 0.02919 0.11290 D140 -1.10974 0.00256 0.00000 0.03591 0.03596 -1.07378 D141 1.08291 -0.00321 0.00000 -0.03107 -0.03083 1.05208 D142 -0.11054 -0.00270 0.00000 -0.02433 -0.02406 -0.13460 D143 -1.87162 -0.00108 0.00000 -0.00063 -0.00038 -1.87200 D144 -3.06507 -0.00056 0.00000 0.00611 0.00639 -3.05868 D145 -0.21829 0.00247 0.00000 0.03689 0.03713 -0.18116 D146 -1.41174 0.00298 0.00000 0.04362 0.04389 -1.36784 D147 -0.74318 0.00170 0.00000 0.01650 0.01675 -0.72643 D148 -1.93663 0.00222 0.00000 0.02323 0.02352 -1.91312 D149 2.56593 0.00080 0.00000 0.00770 0.00822 2.57416 D150 -2.65976 -0.00245 0.00000 -0.03007 -0.02951 -2.68928 D151 0.06166 -0.00147 0.00000 0.00542 0.00522 0.06688 D152 -0.91817 0.00420 0.00000 0.03633 0.03634 -0.88183 D153 2.17697 0.00273 0.00000 0.02273 0.02266 2.19963 D154 1.14118 -0.00221 0.00000 -0.00462 -0.00510 1.13609 D155 0.16135 0.00345 0.00000 0.02630 0.02603 0.18738 D156 -3.02669 0.00199 0.00000 0.01270 0.01234 -3.01435 D157 -0.87420 -0.00047 0.00000 -0.01326 -0.01317 -0.88738 D158 -3.06143 0.00005 0.00000 -0.01261 -0.01239 -3.07382 D159 -2.85345 -0.00087 0.00000 0.00126 0.00170 -2.85175 D160 1.24250 -0.00035 0.00000 0.00191 0.00248 1.24499 D161 1.26928 -0.00062 0.00000 -0.00724 -0.00740 1.26188 D162 -0.91795 -0.00010 0.00000 -0.00659 -0.00662 -0.92457 D163 0.79008 0.00079 0.00000 -0.00155 -0.00189 0.78818 D164 3.04078 -0.00069 0.00000 -0.02353 -0.02281 3.01797 D165 2.78669 0.00060 0.00000 0.01472 0.01485 2.80154 D166 -1.24580 -0.00088 0.00000 -0.00726 -0.00607 -1.25186 D167 -1.26196 0.00101 0.00000 0.00754 0.00725 -1.25471 D168 0.98874 -0.00048 0.00000 -0.01444 -0.01366 0.97507 D169 -1.90680 -0.00025 0.00000 0.00476 0.00480 -1.90200 D170 1.00980 -0.00288 0.00000 -0.03137 -0.03091 0.97890 D171 1.72724 -0.00040 0.00000 0.00403 0.00356 1.73080 D172 -1.35418 0.00143 0.00000 0.02161 0.02124 -1.33294 D173 1.95656 0.00293 0.00000 0.14638 0.14550 2.10207 D174 -1.69106 -0.00312 0.00000 0.10160 0.10224 -1.58882 D175 0.17134 -0.00112 0.00000 0.10595 0.10605 0.27739 Item Value Threshold Converged? Maximum Force 0.015720 0.000450 NO RMS Force 0.002876 0.000300 NO Maximum Displacement 0.248318 0.001800 NO RMS Displacement 0.033371 0.001200 NO Predicted change in Energy=-1.791512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629905 0.720254 2.578586 2 6 0 -0.960488 2.029314 2.495719 3 6 0 0.396930 1.996418 2.445671 4 6 0 1.026077 0.639946 2.398060 5 6 0 0.414873 0.063166 0.867381 6 6 0 -1.062724 0.015717 0.898745 7 6 0 -0.987408 -0.063405 3.679486 8 6 0 0.511964 -0.175401 3.555536 9 6 0 0.748721 1.398305 0.241487 10 8 0 -0.417473 2.109089 -0.042087 11 6 0 -1.524965 1.261313 0.190170 12 8 0 -2.603672 1.718105 -0.154100 13 1 0 -1.630862 -0.914737 0.960998 14 1 0 1.056353 -0.826655 0.937206 15 8 0 1.798936 2.022851 0.175862 16 1 0 -2.724553 0.654039 2.488324 17 1 0 -1.585848 -0.876353 4.144041 18 1 0 0.925680 -1.212867 3.539826 19 1 0 2.116803 0.648376 2.169953 20 1 0 1.029246 2.883407 2.283931 21 1 0 -1.548141 2.954727 2.443857 22 1 0 -1.076133 0.718357 4.522660 23 1 0 0.935844 0.297297 4.508556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472626 0.000000 3 C 2.398817 1.358739 0.000000 4 C 2.663321 2.426175 1.496032 0.000000 5 C 2.746108 2.899800 2.495753 1.746202 0.000000 6 C 1.907861 2.572032 2.906328 2.645882 1.478691 7 C 1.496296 2.404475 2.771563 2.488147 3.144892 8 C 2.518776 2.855188 2.441686 1.506271 2.700466 9 C 3.402888 2.898470 2.310828 2.302790 1.511884 10 O 3.204182 2.596476 2.620093 3.193201 2.388668 11 C 2.451181 2.494797 3.053087 3.430552 2.378475 12 O 3.067818 3.133439 3.979935 4.566292 3.590802 13 H 2.299954 3.387065 3.845909 3.397280 2.269382 14 H 3.507569 3.827946 3.268034 2.070248 1.099160 15 O 4.384837 3.605024 2.668024 2.729085 2.496837 16 H 1.100357 2.236819 3.398155 3.751742 3.582259 17 H 2.236457 3.398668 3.881840 3.488518 3.952477 18 H 3.345438 3.893524 3.431656 2.178675 3.005186 19 H 3.769611 3.388633 2.202544 1.114355 2.221650 20 H 3.440514 2.175631 1.101241 2.246364 3.215248 21 H 2.240025 1.097458 2.168331 3.462212 3.834036 22 H 2.021407 2.416707 2.849076 2.989876 4.001680 23 H 3.238324 3.263047 2.726341 2.140034 3.685700 6 7 8 9 10 6 C 0.000000 7 C 2.782885 0.000000 8 C 3.094302 1.508650 0.000000 9 C 2.371680 4.119535 3.676346 0.000000 10 O 2.384055 4.346799 4.361839 1.394861 0.000000 11 C 1.505741 3.770831 4.187949 2.278387 1.413933 12 O 2.526090 4.525756 5.201341 3.390766 2.223709 13 H 1.091972 2.920441 3.445279 3.395626 3.409108 14 H 2.280692 3.504227 2.752479 2.351405 3.427794 15 O 3.569348 4.938781 4.232116 1.223649 2.228768 16 H 2.386607 2.225144 3.507414 4.203075 3.720587 17 H 3.406081 1.111228 2.288774 5.084703 5.272725 18 H 3.526822 2.236219 1.117025 4.210531 5.066513 19 H 3.482185 3.524407 2.274633 2.480529 3.667337 20 H 3.810344 3.833819 3.352740 2.540826 2.846563 21 H 3.355709 3.309127 3.908653 3.542380 2.858921 22 H 3.691428 1.153242 2.063053 4.703282 4.817145 23 H 4.135734 2.125173 1.145148 4.410795 5.081576 11 12 13 14 15 11 C 0.000000 12 O 1.220979 0.000000 13 H 2.310971 3.020209 0.000000 14 H 3.403068 4.589394 2.688764 0.000000 15 O 3.410053 4.425460 4.583599 3.041506 0.000000 16 H 2.662574 2.851185 2.447436 4.346685 5.261471 17 H 4.495155 5.122616 3.183592 4.155416 5.967293 18 H 4.831917 5.889993 3.643506 2.634362 4.748547 19 H 4.190191 5.369211 4.236731 2.195435 2.442667 20 H 3.679540 4.527694 4.822056 3.947018 2.403525 21 H 2.819094 3.064761 4.144692 4.832415 4.149111 22 H 4.389387 5.020453 3.957291 4.448600 5.372372 23 H 5.062940 6.023889 4.543366 3.745975 4.742858 16 17 18 19 20 16 H 0.000000 17 H 2.525895 0.000000 18 H 4.232634 2.605012 0.000000 19 H 4.851816 4.464464 2.599914 0.000000 20 H 4.370682 4.943129 4.285727 2.488199 0.000000 21 H 2.584393 4.191566 4.968882 4.338905 2.583329 22 H 2.619150 1.716468 2.950059 3.966733 3.759251 23 H 4.196082 2.805219 1.794195 2.643291 3.412572 21 22 23 21 H 0.000000 22 H 3.089589 0.000000 23 H 4.182715 2.055613 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 0.884319 -1.439373 0.221505 2 6 0 0.371656 -0.619516 1.332197 3 6 0 0.540416 0.722458 1.202597 4 6 0 1.146718 1.193630 -0.081345 5 6 0 -0.084566 0.692125 -1.213446 6 6 0 -0.254926 -0.775652 -1.157455 7 6 0 2.291349 -1.015500 -0.060454 8 6 0 2.446984 0.465689 -0.301033 9 6 0 -1.146176 1.243233 -0.288753 10 8 0 -1.864995 0.204256 0.302400 11 6 0 -1.471705 -1.011737 -0.302489 12 8 0 -2.128075 -1.986741 0.028170 13 1 0 0.098857 -1.449920 -1.940144 14 1 0 0.437870 1.215993 -2.026328 15 8 0 -1.306396 2.358840 0.187762 16 1 0 0.668701 -2.517846 0.187003 17 1 0 2.954547 -1.750387 -0.565367 18 1 0 2.919377 0.757164 -1.270378 19 1 0 1.098918 2.296556 -0.233193 20 1 0 0.124390 1.466035 1.900269 21 1 0 -0.141266 -1.088136 2.181739 22 1 0 2.716513 -1.106165 1.007713 23 1 0 3.173409 0.833721 0.504092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3071137 1.0168348 0.7349348 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 482.2689005633 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=895364. SCF Done: E(RAM1) = -0.304217398514E-01 A.U. after 13 cycles Convg = 0.5428D-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 0.023449982 -0.022226119 -0.042561988 2 6 0.006483188 0.007516705 0.012595625 3 6 -0.004929225 0.005234405 0.021405885 4 6 -0.027605094 0.002154085 -0.015523522 5 6 0.020265929 0.024355791 0.068340781 6 6 -0.023819706 0.030681067 0.051965757 7 6 -0.009226640 0.027716039 0.029514640 8 6 0.016553294 -0.007164014 0.004046957 9 6 0.005238706 -0.008102545 -0.033475829 10 8 -0.004572456 -0.008491170 -0.018713105 11 6 0.002608797 -0.010570022 -0.015783876 12 8 -0.000691980 -0.002926638 0.000587725 13 1 0.000691210 -0.002959247 -0.014623378 14 1 -0.004478695 -0.007977541 -0.029419317 15 8 0.004830005 -0.000515164 -0.016382075 16 1 -0.001481821 0.002768303 0.001603668 17 1 0.006518279 -0.014030875 -0.016319029 18 1 -0.006218800 -0.002153148 -0.004161648 19 1 0.001248779 -0.001252810 0.013759672 20 1 -0.001626063 -0.000316727 0.006140756 21 1 -0.000205049 -0.000871896 -0.000143623 22 1 -0.004281321 -0.004999184 0.005081280 23 1 0.001248681 -0.005869295 -0.007935355 ------------------------------------------------------------------- Cartesian Forces: Max 0.068340781 RMS 0.017469898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016939593 RMS 0.002897116 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00029 0.00287 0.00852 0.02080 0.02261 Eigenvalues --- 0.02402 0.02966 0.03086 0.03260 0.03310 Eigenvalues --- 0.03445 0.03691 0.03801 0.03861 0.04184 Eigenvalues --- 0.04326 0.04367 0.04797 0.04851 0.05313 Eigenvalues --- 0.05404 0.05649 0.05806 0.06577 0.06641 Eigenvalues --- 0.06859 0.07059 0.07316 0.07537 0.07756 Eigenvalues --- 0.07912 0.08794 0.08908 0.09011 0.09745 Eigenvalues --- 0.10350 0.11504 0.11593 0.12897 0.13003 Eigenvalues --- 0.16535 0.19351 0.20764 0.22661 0.23140 Eigenvalues --- 0.25088 0.25573 0.26481 0.26966 0.27544 Eigenvalues --- 0.28523 0.30666 0.33706 0.33716 0.34415 Eigenvalues --- 0.34960 0.36282 0.37229 0.37316 0.41812 Eigenvalues --- 0.71313 0.85794 1.018291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D96 D97 D95 D106 D136 1 0.32334 0.32057 0.31525 -0.24479 -0.13834 D134 D174 D27 D90 D138 1 -0.13203 -0.12845 0.12487 0.12404 -0.12271 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02290 -0.00741 -0.01401 0.00029 2 R2 0.10223 0.07107 -0.01438 0.00287 3 R3 0.02611 0.00302 0.04100 0.00852 4 R4 -0.12181 0.00644 0.00613 0.02080 5 R5 0.04705 0.02612 0.01000 0.02261 6 R6 -0.00021 0.00008 -0.00200 0.02402 7 R7 0.03538 0.00421 0.00069 0.02966 8 R8 -0.11256 -0.02619 0.00069 0.03086 9 R9 -0.09105 -0.01425 0.00186 0.03260 10 R10 0.00080 0.00164 -0.00185 0.03310 11 R11 -0.02595 -0.00905 0.00157 0.03445 12 R12 -0.12081 -0.02331 -0.00095 0.03691 13 R13 -0.12541 -0.04564 -0.00072 0.03801 14 R14 -0.10195 -0.05155 0.00142 0.03861 15 R15 0.00153 -0.00011 -0.00237 0.04184 16 R16 0.08254 0.11499 -0.00011 0.04326 17 R17 0.00616 0.00092 -0.00084 0.04367 18 R18 -0.13710 -0.00147 0.00143 0.04797 19 R19 0.00066 0.01356 0.00136 0.04851 20 R20 -0.13741 -0.04306 -0.00412 0.05313 21 R21 -0.00229 -0.00440 0.00276 0.05404 22 R22 0.15620 -0.01208 -0.00218 0.05649 23 R23 -0.25473 -0.01117 -0.00083 0.05806 24 R24 -0.00789 -0.00641 -0.00074 0.06577 25 R25 -0.27885 0.00053 0.00049 0.06641 26 R26 -0.00826 -0.00257 -0.00321 0.06859 27 R27 -0.01433 0.00305 -0.00065 0.07059 28 R28 -0.01479 -0.00032 -0.00119 0.07316 29 R29 -0.03372 -0.00425 0.00280 0.07537 30 R30 0.17842 -0.00284 -0.00364 0.07756 31 R31 -0.01687 -0.00065 0.00005 0.07912 32 R32 -0.01987 0.00073 -0.00158 0.08794 33 R33 0.01004 0.00325 -0.00491 0.08908 34 R34 0.00091 0.00182 -0.00027 0.09011 35 R35 -0.04790 -0.02527 0.00138 0.09745 36 R36 -0.04700 -0.00801 0.00209 0.10350 37 R37 0.00277 0.00064 0.00200 0.11504 38 R38 -0.00159 0.00041 0.00127 0.11593 39 R39 -0.07889 -0.06402 0.00352 0.12897 40 R40 -0.04111 -0.03697 -0.00003 0.13003 41 R41 -0.17374 -0.02187 -0.00532 0.16535 42 A1 -0.02041 -0.00092 0.00444 0.19351 43 A2 0.00744 0.01853 -0.00034 0.20764 44 A3 -0.02760 -0.00399 -0.00128 0.22661 45 A4 -0.01455 -0.00723 0.00049 0.23140 46 A5 0.00428 -0.01277 -0.00002 0.25088 47 A6 0.00762 0.00654 -0.00156 0.25573 48 A7 -0.05058 -0.01168 0.00012 0.26481 49 A8 0.01323 -0.01259 0.00075 0.26966 50 A9 0.01133 -0.00653 0.00184 0.27544 51 A10 -0.05395 -0.00222 -0.00002 0.28523 52 A11 0.02579 0.00923 -0.00388 0.30666 53 A12 0.01264 0.00596 0.00093 0.33706 54 A13 -0.00157 0.00953 -0.00085 0.33716 55 A14 -0.00237 0.00828 0.00040 0.34415 56 A15 0.00036 -0.00311 0.00700 0.34960 57 A16 -0.00679 -0.00169 -0.00348 0.36282 58 A17 0.00139 -0.00649 0.00010 0.37229 59 A18 0.02108 -0.00021 -0.00054 0.37316 60 A19 0.02402 -0.00540 -0.00043 0.41812 61 A20 0.01677 -0.00032 -0.00174 0.71313 62 A21 0.00911 0.00468 -0.00795 0.85794 63 A22 0.01796 0.01400 -0.00525 1.01829 64 A23 -0.01746 -0.00193 0.000001000.00000 65 A24 0.00824 0.01720 0.000001000.00000 66 A25 0.00538 0.00534 0.000001000.00000 67 A26 0.02313 0.00923 0.000001000.00000 68 A27 0.02119 -0.00396 0.000001000.00000 69 A28 -0.02621 -0.01038 0.000001000.00000 70 A29 0.00752 -0.01708 0.000001000.00000 71 A30 -0.02858 -0.01232 0.000001000.00000 72 A31 0.01597 0.01022 0.000001000.00000 73 A32 0.03845 0.02113 0.000001000.00000 74 A33 -0.04353 0.00230 0.000001000.00000 75 A34 -0.00044 -0.01864 0.000001000.00000 76 A35 -0.01190 0.00956 0.000001000.00000 77 A36 0.03047 0.01775 0.000001000.00000 78 A37 -0.00104 0.01921 0.000001000.00000 79 A38 -0.03249 0.01274 0.000001000.00000 80 A39 -0.03908 0.00064 0.000001000.00000 81 A40 -0.04240 0.00886 0.000001000.00000 82 A41 -0.00412 -0.00617 0.000001000.00000 83 A42 -0.01527 -0.00062 0.000001000.00000 84 A43 -0.01845 0.00493 0.000001000.00000 85 A44 0.02190 0.00711 0.000001000.00000 86 A45 0.02412 0.02229 0.000001000.00000 87 A46 -0.03426 -0.00712 0.000001000.00000 88 A47 0.01567 0.00250 0.000001000.00000 89 A48 0.01118 0.01514 0.000001000.00000 90 A49 0.00743 0.00707 0.000001000.00000 91 A50 0.03550 0.00513 0.000001000.00000 92 A51 -0.02359 -0.00156 0.000001000.00000 93 A52 -0.10804 -0.01346 0.000001000.00000 94 A53 -0.08944 -0.05713 0.000001000.00000 95 A54 0.05014 -0.00686 0.000001000.00000 96 A55 -0.04800 0.00866 0.000001000.00000 97 A56 0.03485 0.01002 0.000001000.00000 98 A57 0.10802 0.05796 0.000001000.00000 99 A58 -0.00468 -0.00939 0.000001000.00000 100 A59 -0.01262 0.00535 0.000001000.00000 101 A60 0.10578 0.01040 0.000001000.00000 102 A61 -0.19617 -0.00574 0.000001000.00000 103 A62 -0.05909 -0.00396 0.000001000.00000 104 A63 0.00973 -0.00404 0.000001000.00000 105 A64 0.07763 0.03455 0.000001000.00000 106 A65 0.01715 0.00603 0.000001000.00000 107 A66 0.00672 -0.00435 0.000001000.00000 108 A67 0.01524 0.00077 0.000001000.00000 109 A68 0.01273 -0.00163 0.000001000.00000 110 A69 0.00559 0.00649 0.000001000.00000 111 A70 0.05259 0.03145 0.000001000.00000 112 A71 0.08282 0.03881 0.000001000.00000 113 A72 -0.00008 -0.00277 0.000001000.00000 114 A73 0.00678 -0.00466 0.000001000.00000 115 A74 -0.01617 -0.01880 0.000001000.00000 116 A75 0.01477 0.00851 0.000001000.00000 117 A76 0.01157 0.00544 0.000001000.00000 118 A77 0.01528 0.01151 0.000001000.00000 119 A78 -0.00303 0.00149 0.000001000.00000 120 A79 -0.00553 -0.00815 0.000001000.00000 121 A80 -0.02902 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168 D34 -0.03726 0.09351 0.000001000.00000 169 D35 0.03907 0.11064 0.000001000.00000 170 D36 -0.02899 -0.01867 0.000001000.00000 171 D37 -0.01777 -0.01246 0.000001000.00000 172 D38 -0.03385 -0.00343 0.000001000.00000 173 D39 -0.02263 0.00279 0.000001000.00000 174 D40 -0.03047 -0.00461 0.000001000.00000 175 D41 -0.01925 0.00160 0.000001000.00000 176 D42 -0.01176 -0.01948 0.000001000.00000 177 D43 -0.02046 -0.00909 0.000001000.00000 178 D44 -0.01230 -0.01101 0.000001000.00000 179 D45 0.02119 0.00220 0.000001000.00000 180 D46 0.00827 -0.02764 0.000001000.00000 181 D47 -0.00044 -0.01724 0.000001000.00000 182 D48 0.00772 -0.01917 0.000001000.00000 183 D49 0.04121 -0.00596 0.000001000.00000 184 D50 -0.01736 -0.01731 0.000001000.00000 185 D51 -0.02606 -0.00692 0.000001000.00000 186 D52 -0.01790 -0.00885 0.000001000.00000 187 D53 0.01559 0.00436 0.000001000.00000 188 D54 0.00346 0.00941 0.000001000.00000 189 D55 -0.00151 0.01134 0.000001000.00000 190 D56 -0.01810 0.00729 0.000001000.00000 191 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-0.00877 0.000001000.00000 215 D81 -0.00556 0.00594 0.000001000.00000 216 D82 -0.00861 0.00564 0.000001000.00000 217 D83 0.01329 0.07586 0.000001000.00000 218 D84 0.01199 0.08395 0.000001000.00000 219 D85 -0.03376 0.08118 0.000001000.00000 220 D86 0.02075 0.08694 0.000001000.00000 221 D87 0.01944 0.09503 0.000001000.00000 222 D88 -0.02630 0.09226 0.000001000.00000 223 D89 0.00622 0.11595 0.000001000.00000 224 D90 0.00492 0.12404 0.000001000.00000 225 D91 -0.04083 0.12127 0.000001000.00000 226 D92 0.02144 0.08979 0.000001000.00000 227 D93 0.02013 0.09788 0.000001000.00000 228 D94 -0.02561 0.09511 0.000001000.00000 229 D95 -0.17015 0.31525 0.000001000.00000 230 D96 -0.17146 0.32334 0.000001000.00000 231 D97 -0.21720 0.32057 0.000001000.00000 232 D98 0.01304 0.08551 0.000001000.00000 233 D99 0.01173 0.09359 0.000001000.00000 234 D100 -0.03402 0.09083 0.000001000.00000 235 D101 0.03359 -0.02302 0.000001000.00000 236 D102 0.01595 -0.04638 0.000001000.00000 237 D103 0.03990 0.00733 0.000001000.00000 238 D104 0.02226 -0.01603 0.000001000.00000 239 D105 -0.01064 -0.01023 0.000001000.00000 240 D106 0.18601 -0.24479 0.000001000.00000 241 D107 -0.00535 -0.01923 0.000001000.00000 242 D108 -0.01434 -0.01404 0.000001000.00000 243 D109 -0.03326 -0.04017 0.000001000.00000 244 D110 0.03718 0.01040 0.000001000.00000 245 D111 0.01443 0.02553 0.000001000.00000 246 D112 -0.00448 -0.00060 0.000001000.00000 247 D113 0.06595 0.04997 0.000001000.00000 248 D114 -0.06341 -0.07135 0.000001000.00000 249 D115 -0.08232 -0.09748 0.000001000.00000 250 D116 -0.01188 -0.04691 0.000001000.00000 251 D117 -0.01225 -0.00878 0.000001000.00000 252 D118 -0.02738 -0.01029 0.000001000.00000 253 D119 0.06034 -0.00094 0.000001000.00000 254 D120 -0.02570 -0.01569 0.000001000.00000 255 D121 -0.01065 -0.01640 0.000001000.00000 256 D122 0.06862 0.08903 0.000001000.00000 257 D123 0.05349 0.08752 0.000001000.00000 258 D124 0.14121 0.09686 0.000001000.00000 259 D125 0.05517 0.08212 0.000001000.00000 260 D126 0.07022 0.08140 0.000001000.00000 261 D127 0.02668 0.00565 0.000001000.00000 262 D128 0.04250 0.01160 0.000001000.00000 263 D129 -0.00709 -0.00147 0.000001000.00000 264 D130 -0.04658 -0.04871 0.000001000.00000 265 D131 -0.03075 -0.04276 0.000001000.00000 266 D132 -0.08035 -0.05583 0.000001000.00000 267 D133 -0.05036 -0.11573 0.000001000.00000 268 D134 -0.13665 -0.13203 0.000001000.00000 269 D135 0.05682 -0.12204 0.000001000.00000 270 D136 -0.02946 -0.13834 0.000001000.00000 271 D137 0.08580 -0.10641 0.000001000.00000 272 D138 -0.00048 -0.12271 0.000001000.00000 273 D139 -0.01384 -0.02240 0.000001000.00000 274 D140 -0.02021 -0.02736 0.000001000.00000 275 D141 0.06547 0.02253 0.000001000.00000 276 D142 0.05910 0.01757 0.000001000.00000 277 D143 -0.00830 0.01322 0.000001000.00000 278 D144 -0.01467 0.00825 0.000001000.00000 279 D145 -0.03204 -0.02533 0.000001000.00000 280 D146 -0.03841 -0.03029 0.000001000.00000 281 D147 -0.01741 -0.01185 0.000001000.00000 282 D148 -0.02378 -0.01681 0.000001000.00000 283 D149 0.01272 -0.02109 0.000001000.00000 284 D150 0.01367 0.02080 0.000001000.00000 285 D151 0.01373 -0.00574 0.000001000.00000 286 D152 -0.05907 -0.02846 0.000001000.00000 287 D153 -0.02175 -0.01834 0.000001000.00000 288 D154 0.01322 0.00418 0.000001000.00000 289 D155 -0.05957 -0.01854 0.000001000.00000 290 D156 -0.02226 -0.00842 0.000001000.00000 291 D157 0.01951 0.01245 0.000001000.00000 292 D158 0.01607 0.01070 0.000001000.00000 293 D159 0.01891 -0.00369 0.000001000.00000 294 D160 0.01547 -0.00545 0.000001000.00000 295 D161 -0.00061 0.00645 0.000001000.00000 296 D162 -0.00405 0.00469 0.000001000.00000 297 D163 -0.02626 -0.00077 0.000001000.00000 298 D164 -0.00214 0.02143 0.000001000.00000 299 D165 -0.01647 -0.01761 0.000001000.00000 300 D166 0.00765 0.00459 0.000001000.00000 301 D167 -0.03558 -0.00320 0.000001000.00000 302 D168 -0.01147 0.01900 0.000001000.00000 303 D169 -0.00543 0.00046 0.000001000.00000 304 D170 0.08228 0.00980 0.000001000.00000 305 D171 0.00475 -0.00238 0.000001000.00000 306 D172 -0.04485 -0.01545 0.000001000.00000 307 D173 -0.21019 -0.12214 0.000001000.00000 308 D174 -0.10300 -0.12845 0.000001000.00000 309 D175 -0.07402 -0.11282 0.000001000.00000 RFO step: Lambda0=1.415431237D-02 Lambda=-4.19495050D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.03358412 RMS(Int)= 0.00735792 Iteration 2 RMS(Cart)= 0.00271463 RMS(Int)= 0.00085862 Iteration 3 RMS(Cart)= 0.00004949 RMS(Int)= 0.00084108 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00084108 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78286 0.00425 0.00000 0.01441 0.01504 2.79790 R2 3.60533 -0.01694 0.00000 -0.15223 -0.15401 3.45133 R3 2.82759 0.00079 0.00000 0.00776 0.00880 2.83639 R4 4.63206 -0.00228 0.00000 -0.00462 -0.00423 4.62783 R5 4.34628 -0.00840 0.00000 -0.08707 -0.08738 4.25890 R6 2.07937 0.00118 0.00000 0.00414 0.00414 2.08351 R7 2.56764 -0.00249 0.00000 -0.00309 -0.00428 2.56336 R8 4.90663 0.00462 0.00000 0.04480 0.04492 4.95155 R9 4.71448 0.00363 0.00000 0.02344 0.02361 4.73810 R10 2.07390 -0.00062 0.00000 0.00082 0.00082 2.07472 R11 2.82709 0.00242 0.00000 0.00949 0.00732 2.83441 R12 4.36683 0.00347 0.00000 0.03044 0.03024 4.39707 R13 4.95126 0.00608 0.00000 0.04498 0.04473 4.99599 R14 5.04184 0.00484 0.00000 0.02728 0.02893 5.07077 R15 2.08104 -0.00127 0.00000 -0.00263 -0.00245 2.07859 R16 3.29984 -0.01249 0.00000 -0.05491 -0.05516 3.24468 R17 2.84644 -0.00037 0.00000 0.00496 0.00426 2.85070 R18 4.35164 0.00033 0.00000 0.02536 0.02522 4.37687 R19 3.91220 -0.00415 0.00000 -0.02966 -0.02897 3.88323 R20 5.15722 0.00359 0.00000 0.03356 0.03266 5.18989 R21 2.10583 0.00019 0.00000 -0.00174 -0.00159 2.10424 R22 2.79432 0.00453 0.00000 0.01234 0.01209 2.80641 R23 2.85705 -0.00137 0.00000 0.02149 0.02171 2.87876 R24 2.07711 0.00245 0.00000 0.00198 0.00187 2.07898 R25 2.84544 -0.00400 0.00000 0.04046 0.04132 2.88676 R26 2.06353 0.00292 0.00000 0.00461 0.00506 2.06859 R27 2.85093 -0.00013 0.00000 0.00286 0.00288 2.85381 R28 2.09992 -0.00007 0.00000 0.00334 0.00334 2.10326 R29 2.17931 -0.00179 0.00000 -0.01221 -0.01287 2.16644 R30 4.01600 -0.00225 0.00000 0.00801 0.00849 4.02448 R31 2.11087 -0.00024 0.00000 0.00343 0.00343 2.11430 R32 2.16402 -0.00434 0.00000 -0.01234 -0.01128 2.15274 R33 2.63590 -0.00127 0.00000 0.00085 0.00050 2.63641 R34 2.31236 -0.00222 0.00000 -0.00115 -0.00092 2.31144 R35 4.68752 0.00226 0.00000 0.01403 0.01433 4.70185 R36 4.80147 0.00293 0.00000 0.03295 0.03230 4.83377 R37 2.67195 -0.00199 0.00000 -0.01069 -0.01090 2.66104 R38 2.30732 -0.00065 0.00000 -0.00168 -0.00168 2.30563 R39 4.61597 0.00655 0.00000 0.03328 0.03148 4.64745 R40 4.54200 0.00579 0.00000 0.03469 0.03654 4.57854 R41 3.81991 0.00359 0.00000 0.05076 0.05171 3.87162 A1 1.71487 0.00082 0.00000 0.01657 0.01632 1.73119 A2 1.88785 -0.00059 0.00000 0.01367 0.01398 1.90184 A3 2.20500 0.00243 0.00000 0.02606 0.02582 2.23082 A4 2.09566 -0.00024 0.00000 -0.01548 -0.01581 2.07984 A5 1.90367 0.00136 0.00000 -0.00501 -0.00609 1.89758 A6 1.77348 -0.00044 0.00000 0.00428 0.00454 1.77802 A7 2.52203 0.00084 0.00000 0.01171 0.01007 2.53210 A8 1.71664 0.00052 0.00000 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1.57518 0.00082 0.00000 0.00154 0.00156 1.57674 A28 1.75198 0.00014 0.00000 -0.00254 -0.00258 1.74939 A29 1.89950 -0.00022 0.00000 -0.01941 -0.01777 1.88172 A30 2.30627 0.00145 0.00000 0.00264 0.00246 2.30873 A31 1.99466 -0.00053 0.00000 -0.00046 -0.00039 1.99426 A32 1.95555 -0.00044 0.00000 0.01548 0.01452 1.97007 A33 1.10709 -0.00102 0.00000 0.00231 0.00189 1.10898 A34 1.73723 0.00181 0.00000 0.00510 0.00531 1.74253 A35 2.59983 -0.00053 0.00000 0.01330 0.01284 2.61266 A36 1.73530 -0.00046 0.00000 0.01957 0.01824 1.75354 A37 3.05988 -0.00151 0.00000 0.01336 0.01073 3.07061 A38 2.08917 -0.00048 0.00000 0.00492 0.00365 2.09282 A39 1.13097 0.00019 0.00000 0.00174 0.00132 1.13230 A40 1.34924 -0.00054 0.00000 0.00377 0.00274 1.35198 A41 1.41679 0.00048 0.00000 0.00114 0.00125 1.41804 A42 1.91959 0.00054 0.00000 0.00063 0.00042 1.92001 A43 1.83151 -0.00141 0.00000 -0.00119 -0.00057 1.83094 A44 2.16018 -0.00009 0.00000 0.00087 0.00028 2.16047 A45 2.22981 -0.00180 0.00000 -0.01330 -0.01421 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0.00057 0.00000 0.00425 0.00355 -3.09750 D83 0.81544 0.00073 0.00000 0.08362 0.08327 0.89871 D84 3.10393 -0.00158 0.00000 0.04957 0.04960 -3.12966 D85 -1.18768 -0.00067 0.00000 0.06280 0.06357 -1.12410 D86 -1.10601 0.00091 0.00000 0.08954 0.08901 -1.01700 D87 1.18248 -0.00140 0.00000 0.05549 0.05534 1.23782 D88 -3.10913 -0.00049 0.00000 0.06872 0.06931 -3.03982 D89 -0.66741 -0.00056 0.00000 0.10749 0.10486 -0.56255 D90 1.62107 -0.00287 0.00000 0.07344 0.07119 1.69226 D91 -2.67054 -0.00196 0.00000 0.08667 0.08516 -2.58537 D92 -1.64240 -0.00059 0.00000 0.07898 0.07885 -1.56355 D93 0.64608 -0.00290 0.00000 0.04493 0.04518 0.69126 D94 2.63766 -0.00199 0.00000 0.05816 0.05916 2.69682 D95 -0.84981 0.00023 0.00000 0.31760 0.31802 -0.53179 D96 1.43868 -0.00208 0.00000 0.28355 0.28436 1.72303 D97 -2.85293 -0.00117 0.00000 0.29679 0.29833 -2.55460 D98 -3.12878 -0.00083 0.00000 0.06616 0.06669 -3.06208 D99 -0.84029 -0.00314 0.00000 0.03211 0.03302 -0.80727 D100 1.15129 -0.00223 0.00000 0.04534 0.04700 1.19828 D101 1.00271 -0.00081 0.00000 -0.03865 -0.03581 0.96690 D102 2.14054 0.00067 0.00000 -0.03898 -0.03563 2.10491 D103 2.12803 -0.00079 0.00000 -0.00669 -0.00684 2.12120 D104 -3.01732 0.00069 0.00000 -0.00702 -0.00666 -3.02398 D105 2.35957 0.00026 0.00000 -0.00450 -0.00500 2.35458 D106 2.09385 0.00079 0.00000 -0.23944 -0.23992 1.85393 D107 2.89789 0.00183 0.00000 0.00046 0.00026 2.89814 D108 0.06250 -0.00074 0.00000 -0.00648 -0.00700 0.05550 D109 1.74223 0.00592 0.00000 0.03845 0.03818 1.78041 D110 -1.86270 -0.00383 0.00000 -0.05118 -0.05169 -1.91439 D111 -1.59873 -0.00579 0.00000 -0.03314 -0.03391 -1.63263 D112 0.08100 0.00087 0.00000 0.01179 0.01127 0.09227 D113 2.75926 -0.00888 0.00000 -0.07784 -0.07860 2.68066 D114 1.88876 0.00350 0.00000 0.00643 0.00616 1.89492 D115 -2.71470 0.01017 0.00000 0.05136 0.05134 -2.66336 D116 -0.03644 0.00041 0.00000 -0.03827 -0.03853 -0.07497 D117 1.45166 0.00088 0.00000 -0.00049 -0.00052 1.45114 D118 0.02861 0.00081 0.00000 0.00264 0.00266 0.03127 D119 2.90951 -0.00080 0.00000 -0.02760 -0.02635 2.88316 D120 2.42696 0.00222 0.00000 0.00833 0.00829 2.43525 D121 1.63271 0.00125 0.00000 -0.00300 -0.00281 1.62990 D122 -2.05443 -0.00845 0.00000 -0.03823 -0.03826 -2.09269 D123 2.80570 -0.00852 0.00000 -0.03510 -0.03507 2.77063 D124 -0.59659 -0.01013 0.00000 -0.06534 -0.06408 -0.66067 D125 -1.07914 -0.00710 0.00000 -0.02942 -0.02944 -1.10858 D126 -1.87339 -0.00808 0.00000 -0.04075 -0.04054 -1.91393 D127 -1.41040 -0.00106 0.00000 -0.01764 -0.01683 -1.42723 D128 -0.16639 -0.00236 0.00000 -0.02414 -0.02353 -0.18991 D129 3.05306 -0.00097 0.00000 -0.00938 -0.00896 3.04410 D130 2.20424 0.00885 0.00000 0.06260 0.06191 2.26615 D131 -2.83493 0.00755 0.00000 0.05611 0.05521 -2.77972 D132 0.38452 0.00894 0.00000 0.07087 0.06977 0.45429 D133 0.08548 0.00068 0.00000 -0.09871 -0.09801 -0.01254 D134 -2.16132 0.00266 0.00000 -0.07577 -0.07576 -2.23708 D135 2.67778 -0.00467 0.00000 -0.21042 -0.20877 2.46901 D136 0.43098 -0.00269 0.00000 -0.18748 -0.18651 0.24447 D137 -1.73920 -0.00260 0.00000 -0.15036 -0.14984 -1.88904 D138 2.29719 -0.00062 0.00000 -0.12742 -0.12759 2.16960 D139 0.11290 0.00208 0.00000 -0.00050 -0.00049 0.11241 D140 -1.07378 0.00254 0.00000 0.00916 0.00934 -1.06444 D141 1.05208 -0.00273 0.00000 -0.02919 -0.02924 1.02284 D142 -0.13460 -0.00226 0.00000 -0.01954 -0.01941 -0.15401 D143 -1.87200 -0.00150 0.00000 -0.00574 -0.00634 -1.87834 D144 -3.05868 -0.00103 0.00000 0.00391 0.00350 -3.05519 D145 -0.18116 0.00218 0.00000 0.00140 0.00162 -0.17954 D146 -1.36784 0.00265 0.00000 0.01106 0.01145 -1.35639 D147 -0.72643 0.00160 0.00000 0.00319 0.00324 -0.72319 D148 -1.91312 0.00207 0.00000 0.01285 0.01307 -1.90004 D149 2.57416 0.00124 0.00000 -0.00617 -0.00435 2.56981 D150 -2.68928 -0.00262 0.00000 -0.00792 -0.00641 -2.69568 D151 0.06688 -0.00127 0.00000 -0.02224 -0.02263 0.04424 D152 -0.88183 0.00402 0.00000 0.03232 0.03208 -0.84975 D153 2.19963 0.00288 0.00000 0.02000 0.01977 2.21940 D154 1.13609 -0.00225 0.00000 -0.02726 -0.02780 1.10829 D155 0.18738 0.00304 0.00000 0.02731 0.02691 0.21429 D156 -3.01435 0.00190 0.00000 0.01499 0.01460 -2.99975 D157 -0.88738 -0.00077 0.00000 -0.00202 -0.00164 -0.88901 D158 -3.07382 0.00011 0.00000 0.02133 0.02092 -3.05291 D159 -2.85175 -0.00089 0.00000 -0.02275 -0.02229 -2.87404 D160 1.24499 -0.00001 0.00000 0.00060 0.00026 1.24525 D161 1.26188 -0.00088 0.00000 -0.01157 -0.01145 1.25043 D162 -0.92457 0.00000 0.00000 0.01178 0.01110 -0.91347 D163 0.78818 0.00097 0.00000 0.01248 0.01266 0.80085 D164 3.01797 -0.00081 0.00000 -0.00073 -0.00090 3.01707 D165 2.80154 0.00061 0.00000 -0.00508 -0.00349 2.79804 D166 -1.25186 -0.00117 0.00000 -0.01828 -0.01706 -1.26892 D167 -1.25471 0.00096 0.00000 0.01219 0.01226 -1.24245 D168 0.97507 -0.00082 0.00000 -0.00101 -0.00130 0.97378 D169 -1.90200 -0.00101 0.00000 -0.00479 -0.00472 -1.90672 D170 0.97890 -0.00262 0.00000 -0.03503 -0.03373 0.94516 D171 1.73080 -0.00007 0.00000 -0.00092 -0.00070 1.73010 D172 -1.33294 0.00133 0.00000 0.01384 0.01387 -1.31907 D173 2.10207 0.00203 0.00000 -0.07603 -0.07605 2.02602 D174 -1.58882 -0.00332 0.00000 -0.18774 -0.18680 -1.77562 D175 0.27739 -0.00124 0.00000 -0.12768 -0.12787 0.14952 Item Value Threshold Converged? Maximum Force 0.016940 0.000450 NO RMS Force 0.002897 0.000300 NO Maximum Displacement 0.299613 0.001800 NO RMS Displacement 0.035156 0.001200 NO Predicted change in Energy=-1.885400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610471 0.726184 2.571318 2 6 0 -0.936036 2.042289 2.499630 3 6 0 0.418528 2.005276 2.437992 4 6 0 1.033399 0.637902 2.393983 5 6 0 0.398051 0.065533 0.905071 6 6 0 -1.085769 0.041475 0.961516 7 6 0 -0.982738 -0.084613 3.667409 8 6 0 0.524313 -0.135602 3.584852 9 6 0 0.742818 1.381694 0.219856 10 8 0 -0.417806 2.100273 -0.068203 11 6 0 -1.533401 1.279761 0.187007 12 8 0 -2.609568 1.730799 -0.169426 13 1 0 -1.669508 -0.883917 0.995467 14 1 0 1.027102 -0.835277 0.961366 15 8 0 1.794357 2.000609 0.134222 16 1 0 -2.709065 0.680259 2.490130 17 1 0 -1.535226 -0.996942 3.985492 18 1 0 0.957924 -1.166500 3.617038 19 1 0 2.120231 0.632497 2.151733 20 1 0 1.055841 2.885038 2.265565 21 1 0 -1.522982 2.968689 2.448144 22 1 0 -1.161513 0.603793 4.566543 23 1 0 0.910774 0.382043 4.523162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480586 0.000000 3 C 2.402226 1.356471 0.000000 4 C 2.651281 2.421186 1.499905 0.000000 5 C 2.692025 2.868793 2.472422 1.717012 0.000000 6 C 1.826363 2.528136 2.880868 2.626510 1.485088 7 C 1.500952 2.426851 2.800474 2.491677 3.091866 8 C 2.515398 2.837876 2.431016 1.508525 2.690283 9 C 3.390728 2.907285 2.326832 2.316137 1.523374 10 O 3.205876 2.620246 2.643764 3.210433 2.398552 11 C 2.448944 2.507293 3.066485 3.445459 2.391751 12 O 3.085308 3.165690 4.005413 4.586578 3.601865 13 H 2.253712 3.370930 3.845544 3.402570 2.276934 14 H 3.462210 3.807960 3.258762 2.054918 1.100151 15 O 4.376808 3.612747 2.683334 2.746370 2.507669 16 H 1.102547 2.235810 3.397091 3.743939 3.541818 17 H 2.230407 3.435657 3.901951 3.435615 3.788853 18 H 3.357445 3.889989 3.426553 2.181153 3.030862 19 H 3.755392 3.383684 2.205053 1.113516 2.200345 20 H 3.444322 2.175451 1.099945 2.250914 3.198944 21 H 2.247588 1.097894 2.167424 3.459853 3.807855 22 H 2.048772 2.528288 2.998569 3.088498 4.016010 23 H 3.206993 3.203406 2.687960 2.148001 3.667921 6 7 8 9 10 6 C 0.000000 7 C 2.710788 0.000000 8 C 3.083117 1.510172 0.000000 9 C 2.385368 4.124710 3.697721 0.000000 10 O 2.396903 4.364364 4.385378 1.395128 0.000000 11 C 1.527609 3.778617 4.216965 2.278737 1.408163 12 O 2.540631 4.545723 5.234431 3.392920 2.224989 13 H 1.094649 2.872249 3.475304 3.399101 3.406397 14 H 2.287557 3.453350 2.761345 2.354913 3.430047 15 O 3.580188 4.954173 4.252442 1.223161 2.223640 16 H 2.319439 2.225134 3.509812 4.190663 3.716366 17 H 3.228739 1.112997 2.268064 5.002741 5.222433 18 H 3.561977 2.222428 1.118841 4.252107 5.113261 19 H 3.470498 3.527030 2.278325 2.488114 3.677515 20 H 3.791159 3.865204 3.338759 2.557920 2.869489 21 H 3.312068 3.331835 3.888463 3.552136 2.882284 22 H 3.649405 1.146431 2.086248 4.808877 4.926806 23 H 4.097254 2.129665 1.139182 4.421081 5.079180 11 12 13 14 15 11 C 0.000000 12 O 1.220088 0.000000 13 H 2.313792 3.012877 0.000000 14 H 3.410160 4.592255 2.697264 0.000000 15 O 3.405346 4.422619 4.589183 3.052065 0.000000 16 H 2.654424 2.861253 2.400280 4.311950 5.251137 17 H 4.428529 5.085088 2.995172 3.966989 5.907937 18 H 4.894487 5.954717 3.722350 2.677143 4.781236 19 H 4.198586 5.381918 4.242474 2.183178 2.459324 20 H 3.688020 4.549360 4.821379 3.942399 2.422859 21 H 2.822292 3.092688 4.119989 4.814934 4.158865 22 H 4.446973 5.079016 3.901784 4.456261 5.507607 23 H 5.057878 6.019330 4.550291 3.765873 4.760596 16 17 18 19 20 16 H 0.000000 17 H 2.535155 0.000000 18 H 4.257611 2.525926 0.000000 19 H 4.841373 4.402284 2.595085 0.000000 20 H 4.368752 4.974087 4.272122 2.493958 0.000000 21 H 2.577881 4.253212 4.961955 4.338047 2.586631 22 H 2.590802 1.743454 2.920190 4.074552 3.926224 23 H 4.162378 2.858952 1.794789 2.673797 3.373836 21 22 23 21 H 0.000000 22 H 3.195467 0.000000 23 H 4.113345 2.084569 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 0.872879 -1.425091 0.222498 2 6 0 0.372721 -0.596940 1.343275 3 6 0 0.539914 0.741978 1.204147 4 6 0 1.154492 1.192886 -0.087632 5 6 0 -0.047466 0.669359 -1.196391 6 6 0 -0.214117 -0.803646 -1.107105 7 6 0 2.286838 -1.026628 -0.085405 8 6 0 2.464298 0.463464 -0.254969 9 6 0 -1.149915 1.242559 -0.315077 10 8 0 -1.881025 0.215075 0.281696 11 6 0 -1.486347 -1.011036 -0.287342 12 8 0 -2.156447 -1.978815 0.033570 13 1 0 0.105985 -1.492099 -1.895662 14 1 0 0.468419 1.177593 -2.024577 15 8 0 -1.319337 2.362379 0.146899 16 1 0 0.650406 -2.504901 0.211275 17 1 0 2.861910 -1.715249 -0.744082 18 1 0 2.981842 0.766382 -1.199529 19 1 0 1.105302 2.292092 -0.258640 20 1 0 0.122167 1.493772 1.889838 21 1 0 -0.142870 -1.061184 2.194167 22 1 0 2.786167 -1.225033 0.927320 23 1 0 3.155365 0.798086 0.586571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3152728 1.0118033 0.7302262 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 482.1111731343 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=895364. SCF Done: E(RAM1) = -0.507736302254E-01 A.U. after 13 cycles Convg = 0.5805D-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 0.026897903 -0.022416996 -0.048364704 2 6 0.005078041 0.005978876 0.014128007 3 6 -0.004657115 0.005879132 0.019898251 4 6 -0.028699803 0.004388652 -0.016668967 5 6 0.023784627 0.028022622 0.063777989 6 6 -0.027637321 0.039631923 0.048702044 7 6 -0.012355676 0.021387065 0.026216789 8 6 0.014921277 -0.008815532 0.000435178 9 6 0.001818888 -0.011611452 -0.024383344 10 8 -0.004216174 -0.008881196 -0.019233522 11 6 0.004997087 -0.018175937 -0.007808591 12 8 -0.000154181 -0.002995483 0.000449375 13 1 0.002352066 -0.003658334 -0.015338845 14 1 -0.006107887 -0.008849353 -0.029979881 15 8 0.004375972 -0.002596843 -0.016094676 16 1 -0.001959918 0.003512056 0.004042973 17 1 0.006634216 -0.008109256 -0.013981481 18 1 -0.005034408 -0.001318731 -0.003798749 19 1 0.002555236 -0.000712987 0.014526265 20 1 -0.001136756 -0.000025431 0.006346415 21 1 -0.000162264 -0.001523849 0.000713629 22 1 -0.003616657 -0.005049811 0.002858918 23 1 0.002322847 -0.004059135 -0.006443074 ------------------------------------------------------------------- Cartesian Forces: Max 0.063777989 RMS 0.017467338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017659592 RMS 0.002945657 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 --- 0.00014 0.00262 0.00636 0.02097 0.02339 Eigenvalues --- 0.02388 0.02960 0.03078 0.03244 0.03327 Eigenvalues --- 0.03427 0.03667 0.03793 0.03846 0.04228 Eigenvalues --- 0.04297 0.04308 0.04749 0.04816 0.05232 Eigenvalues --- 0.05393 0.05628 0.05843 0.06538 0.06626 Eigenvalues --- 0.06807 0.07206 0.07367 0.07522 0.07698 Eigenvalues --- 0.07924 0.08711 0.08821 0.08868 0.09624 Eigenvalues --- 0.10811 0.11759 0.11810 0.12352 0.13188 Eigenvalues --- 0.16598 0.19285 0.20619 0.22334 0.23248 Eigenvalues --- 0.25011 0.25555 0.26300 0.26757 0.27626 Eigenvalues --- 0.28580 0.30706 0.33706 0.33716 0.34400 Eigenvalues --- 0.34936 0.36319 0.37229 0.37316 0.41724 Eigenvalues --- 0.72739 0.85184 1.015921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D97 D95 D96 D106 D174 1 0.34898 0.34606 0.34370 -0.26225 -0.14538 D136 D135 D33 D25 D29 1 -0.14430 -0.14068 0.13041 0.12836 0.12642 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01994 0.00420 0.00452 0.00014 2 R2 0.10081 -0.08031 -0.02112 0.00262 3 R3 0.01553 0.00336 -0.04000 0.00636 4 R4 -0.09135 -0.02075 -0.00518 0.02097 5 R5 0.04788 -0.03816 0.00413 0.02339 6 R6 -0.00069 0.00391 -0.00328 0.02388 7 R7 0.02772 -0.00197 0.00050 0.02960 8 R8 -0.08318 0.01125 0.00095 0.03078 9 R9 -0.06855 0.00334 -0.00083 0.03244 10 R10 0.00044 -0.00071 -0.00171 0.03327 11 R11 -0.01470 0.00006 0.00168 0.03427 12 R12 -0.08983 -0.00333 -0.00114 0.03667 13 R13 -0.09267 0.00023 -0.00088 0.03793 14 R14 -0.07623 -0.00714 0.00089 0.03846 15 R15 0.00181 -0.00095 -0.00046 0.04228 16 R16 0.07280 0.01752 0.00009 0.04297 17 R17 0.00181 -0.00638 0.00083 0.04308 18 R18 -0.10187 -0.00661 0.00007 0.04749 19 R19 0.00375 0.00042 0.00186 0.04816 20 R20 -0.09867 -0.01845 0.00454 0.05232 21 R21 -0.00039 -0.00088 0.00114 0.05393 22 R22 0.14647 0.00080 -0.00066 0.05628 23 R23 -0.22597 0.00123 -0.00018 0.05843 24 R24 -0.00640 -0.00095 -0.00100 0.06538 25 R25 -0.24967 0.01297 0.00005 0.06626 26 R26 -0.00910 0.00415 -0.00555 0.06807 27 R27 -0.01574 0.00311 -0.00137 0.07206 28 R28 -0.01068 0.00004 0.00055 0.07367 29 R29 -0.02276 -0.00941 0.00139 0.07522 30 R30 0.20969 0.00189 -0.00350 0.07698 31 R31 -0.01213 -0.00037 0.00020 0.07924 32 R32 -0.00152 -0.00432 0.00279 0.08711 33 R33 0.00906 0.00374 -0.00454 0.08821 34 R34 0.00365 0.00142 -0.00469 0.08868 35 R35 -0.03680 -0.00746 0.00090 0.09624 36 R36 -0.03702 0.01451 0.00106 0.10811 37 R37 0.00631 -0.00396 0.00134 0.11759 38 R38 -0.00088 -0.00053 -0.00153 0.11810 39 R39 -0.05747 -0.02219 -0.00290 0.12352 40 R40 -0.03553 0.01487 -0.00200 0.13188 41 R41 -0.14797 -0.00115 -0.00502 0.16598 42 A1 -0.02038 0.01738 0.00301 0.19285 43 A2 0.01011 0.01033 0.00031 0.20619 44 A3 -0.02793 0.02090 -0.00024 0.22334 45 A4 -0.01200 -0.01873 0.00025 0.23248 46 A5 0.00228 -0.00593 -0.00001 0.25011 47 A6 -0.00121 0.01581 -0.00363 0.25555 48 A7 -0.05001 0.00259 -0.00059 0.26300 49 A8 0.00889 -0.00579 -0.00037 0.26757 50 A9 0.01476 -0.01222 0.00214 0.27626 51 A10 -0.05031 0.00576 0.00170 0.28580 52 A11 0.01800 0.00990 -0.00171 0.30706 53 A12 0.00648 0.00730 0.00125 0.33706 54 A13 -0.00352 0.00088 -0.00132 0.33716 55 A14 -0.00076 -0.01479 0.00010 0.34400 56 A15 0.00042 -0.00201 0.00695 0.34936 57 A16 -0.00527 0.00134 -0.00187 0.36319 58 A17 0.00339 0.00051 0.00002 0.37229 59 A18 0.01653 0.00676 -0.00147 0.37316 60 A19 0.01878 -0.00367 -0.00108 0.41724 61 A20 0.01409 -0.00879 0.00084 0.72739 62 A21 0.00752 0.00025 -0.01434 0.85184 63 A22 0.01345 0.00602 -0.00909 1.01592 64 A23 -0.01476 0.00563 0.000001000.00000 65 A24 0.00549 0.00157 0.000001000.00000 66 A25 0.00397 0.00478 0.000001000.00000 67 A26 0.01725 0.00161 0.000001000.00000 68 A27 0.01504 0.00299 0.000001000.00000 69 A28 -0.02330 -0.00218 0.000001000.00000 70 A29 0.01326 -0.01875 0.000001000.00000 71 A30 -0.02565 -0.00183 0.000001000.00000 72 A31 0.00940 0.00481 0.000001000.00000 73 A32 0.03615 0.02051 0.000001000.00000 74 A33 -0.04353 0.00466 0.000001000.00000 75 A34 -0.00843 0.00218 0.000001000.00000 76 A35 -0.00995 0.01705 0.000001000.00000 77 A36 0.02524 0.02143 0.000001000.00000 78 A37 0.00105 0.01897 0.000001000.00000 79 A38 -0.02614 -0.00261 0.000001000.00000 80 A39 -0.03654 0.00112 0.000001000.00000 81 A40 -0.03978 0.00371 0.000001000.00000 82 A41 -0.00787 0.00290 0.000001000.00000 83 A42 -0.01935 0.00005 0.000001000.00000 84 A43 -0.01844 0.00230 0.000001000.00000 85 A44 0.01674 0.00531 0.000001000.00000 86 A45 0.02604 -0.00028 0.000001000.00000 87 A46 -0.03226 0.00081 0.000001000.00000 88 A47 0.01362 -0.00393 0.000001000.00000 89 A48 0.00832 0.00079 0.000001000.00000 90 A49 0.01106 -0.01823 0.000001000.00000 91 A50 0.03583 -0.00235 0.000001000.00000 92 A51 -0.02724 -0.00612 0.000001000.00000 93 A52 -0.09303 0.00165 0.000001000.00000 94 A53 -0.07747 -0.06152 0.000001000.00000 95 A54 0.07458 -0.00974 0.000001000.00000 96 A55 -0.06023 0.01252 0.000001000.00000 97 A56 0.01999 0.01360 0.000001000.00000 98 A57 0.11010 0.06652 0.000001000.00000 99 A58 -0.00784 0.00444 0.000001000.00000 100 A59 -0.01740 -0.00736 0.000001000.00000 101 A60 0.10030 0.00887 0.000001000.00000 102 A61 -0.19723 -0.00152 0.000001000.00000 103 A62 -0.05689 -0.00265 0.000001000.00000 104 A63 0.00912 0.00120 0.000001000.00000 105 A64 0.06256 0.00457 0.000001000.00000 106 A65 0.01329 0.00268 0.000001000.00000 107 A66 0.00541 0.00421 0.000001000.00000 108 A67 0.01257 -0.00008 0.000001000.00000 109 A68 0.01311 -0.00045 0.000001000.00000 110 A69 0.00475 0.00122 0.000001000.00000 111 A70 0.03905 0.00839 0.000001000.00000 112 A71 0.06598 0.00496 0.000001000.00000 113 A72 -0.00172 -0.00005 0.000001000.00000 114 A73 0.00561 0.00381 0.000001000.00000 115 A74 -0.01186 -0.00375 0.000001000.00000 116 A75 0.01145 0.00325 0.000001000.00000 117 A76 0.00906 -0.00640 0.000001000.00000 118 A77 0.01007 0.00279 0.000001000.00000 119 A78 -0.00259 0.00121 0.000001000.00000 120 A79 -0.00456 0.00038 0.000001000.00000 121 A80 -0.02111 0.01234 0.000001000.00000 122 A81 0.05928 -0.01268 0.000001000.00000 123 A82 -0.02111 0.00911 0.000001000.00000 124 A83 0.00487 -0.00029 0.000001000.00000 125 A84 -0.00806 -0.00740 0.000001000.00000 126 A85 0.00595 0.00765 0.000001000.00000 127 A86 0.01313 0.00386 0.000001000.00000 128 A87 0.01329 0.00241 0.000001000.00000 129 A88 0.01480 0.00543 0.000001000.00000 130 A89 -0.00236 -0.00967 0.000001000.00000 131 A90 -0.03122 -0.00798 0.000001000.00000 132 A91 -0.00164 0.01556 0.000001000.00000 133 A92 -0.02111 0.01793 0.000001000.00000 134 A93 0.15298 0.00162 0.000001000.00000 135 D1 -0.03845 0.00274 0.000001000.00000 136 D2 -0.05171 -0.00802 0.000001000.00000 137 D3 -0.03244 -0.00965 0.000001000.00000 138 D4 -0.04171 0.00729 0.000001000.00000 139 D5 -0.05497 -0.00347 0.000001000.00000 140 D6 -0.03570 -0.00510 0.000001000.00000 141 D7 -0.04381 -0.01104 0.000001000.00000 142 D8 -0.05707 -0.02180 0.000001000.00000 143 D9 -0.03780 -0.02343 0.000001000.00000 144 D10 -0.01942 -0.02066 0.000001000.00000 145 D11 -0.03267 -0.03143 0.000001000.00000 146 D12 -0.01341 -0.03306 0.000001000.00000 147 D13 0.02804 0.00959 0.000001000.00000 148 D14 0.02512 -0.00756 0.000001000.00000 149 D15 0.00758 0.00080 0.000001000.00000 150 D16 0.05079 0.07075 0.000001000.00000 151 D17 -0.09429 0.09980 0.000001000.00000 152 D18 -0.05392 0.08509 0.000001000.00000 153 D19 0.01544 0.08010 0.000001000.00000 154 D20 0.03300 0.09280 0.000001000.00000 155 D21 -0.11208 0.12185 0.000001000.00000 156 D22 -0.07170 0.10714 0.000001000.00000 157 D23 -0.00235 0.10215 0.000001000.00000 158 D24 0.05648 0.09931 0.000001000.00000 159 D25 -0.08860 0.12836 0.000001000.00000 160 D26 -0.04823 0.11366 0.000001000.00000 161 D27 0.02112 0.10867 0.000001000.00000 162 D28 0.02860 0.09737 0.000001000.00000 163 D29 -0.11648 0.12642 0.000001000.00000 164 D30 -0.07611 0.11172 0.000001000.00000 165 D31 -0.00676 0.10673 0.000001000.00000 166 D32 0.04191 0.10136 0.000001000.00000 167 D33 -0.10317 0.13041 0.000001000.00000 168 D34 -0.06279 0.11570 0.000001000.00000 169 D35 0.00656 0.11072 0.000001000.00000 170 D36 -0.02829 -0.00805 0.000001000.00000 171 D37 -0.01725 -0.02716 0.000001000.00000 172 D38 -0.02902 -0.00164 0.000001000.00000 173 D39 -0.01797 -0.02076 0.000001000.00000 174 D40 -0.02396 -0.00436 0.000001000.00000 175 D41 -0.01292 -0.02348 0.000001000.00000 176 D42 -0.00595 -0.02507 0.000001000.00000 177 D43 -0.01255 -0.02714 0.000001000.00000 178 D44 -0.00423 -0.03393 0.000001000.00000 179 D45 0.01721 -0.01368 0.000001000.00000 180 D46 0.00884 -0.01559 0.000001000.00000 181 D47 0.00224 -0.01767 0.000001000.00000 182 D48 0.01056 -0.02445 0.000001000.00000 183 D49 0.03199 -0.00421 0.000001000.00000 184 D50 -0.01206 -0.01216 0.000001000.00000 185 D51 -0.01866 -0.01423 0.000001000.00000 186 D52 -0.01033 -0.02102 0.000001000.00000 187 D53 0.01110 -0.00077 0.000001000.00000 188 D54 0.00270 0.01055 0.000001000.00000 189 D55 -0.00112 0.01332 0.000001000.00000 190 D56 -0.01627 0.02134 0.000001000.00000 191 D57 -0.00862 0.00965 0.000001000.00000 192 D58 -0.00842 0.02111 0.000001000.00000 193 D59 -0.00076 0.00942 0.000001000.00000 194 D60 0.04637 -0.00299 0.000001000.00000 195 D61 0.01178 -0.01780 0.000001000.00000 196 D62 0.04598 -0.00815 0.000001000.00000 197 D63 0.02761 -0.00012 0.000001000.00000 198 D64 0.04779 -0.00869 0.000001000.00000 199 D65 0.01320 -0.02350 0.000001000.00000 200 D66 0.04740 -0.01386 0.000001000.00000 201 D67 0.02903 -0.00582 0.000001000.00000 202 D68 0.02650 -0.01393 0.000001000.00000 203 D69 -0.00809 -0.02874 0.000001000.00000 204 D70 0.02611 -0.01909 0.000001000.00000 205 D71 0.00774 -0.01106 0.000001000.00000 206 D72 -0.00598 0.01895 0.000001000.00000 207 D73 -0.01266 0.01147 0.000001000.00000 208 D74 0.00532 0.00780 0.000001000.00000 209 D75 -0.00624 0.00049 0.000001000.00000 210 D76 0.01220 0.01324 0.000001000.00000 211 D77 -0.01566 0.01565 0.000001000.00000 212 D78 -0.01390 -0.00376 0.000001000.00000 213 D79 -0.00459 0.00905 0.000001000.00000 214 D80 0.01208 -0.00576 0.000001000.00000 215 D81 -0.00481 0.00184 0.000001000.00000 216 D82 -0.00538 0.00397 0.000001000.00000 217 D83 0.00265 0.09288 0.000001000.00000 218 D84 -0.00620 0.09053 0.000001000.00000 219 D85 -0.05610 0.09580 0.000001000.00000 220 D86 0.00513 0.09593 0.000001000.00000 221 D87 -0.00372 0.09358 0.000001000.00000 222 D88 -0.05362 0.09886 0.000001000.00000 223 D89 -0.01511 0.12078 0.000001000.00000 224 D90 -0.02396 0.11843 0.000001000.00000 225 D91 -0.07386 0.12370 0.000001000.00000 226 D92 0.00706 0.09228 0.000001000.00000 227 D93 -0.00180 0.08993 0.000001000.00000 228 D94 -0.05169 0.09521 0.000001000.00000 229 D95 -0.23939 0.34606 0.000001000.00000 230 D96 -0.24825 0.34370 0.000001000.00000 231 D97 -0.29814 0.34898 0.000001000.00000 232 D98 0.00574 0.07721 0.000001000.00000 233 D99 -0.00312 0.07486 0.000001000.00000 234 D100 -0.05301 0.08014 0.000001000.00000 235 D101 0.03898 -0.03193 0.000001000.00000 236 D102 0.02677 -0.04201 0.000001000.00000 237 D103 0.03507 -0.00080 0.000001000.00000 238 D104 0.02286 -0.01089 0.000001000.00000 239 D105 -0.00591 -0.00869 0.000001000.00000 240 D106 0.24433 -0.26225 0.000001000.00000 241 D107 -0.00204 -0.00938 0.000001000.00000 242 D108 -0.00992 -0.01561 0.000001000.00000 243 D109 -0.01706 0.00032 0.000001000.00000 244 D110 0.04079 -0.04107 0.000001000.00000 245 D111 0.00605 -0.00582 0.000001000.00000 246 D112 -0.00109 0.01011 0.000001000.00000 247 D113 0.05676 -0.03129 0.000001000.00000 248 D114 -0.05735 -0.02318 0.000001000.00000 249 D115 -0.06449 -0.00725 0.000001000.00000 250 D116 -0.00663 -0.04864 0.000001000.00000 251 D117 -0.01141 -0.00655 0.000001000.00000 252 D118 -0.02353 -0.00918 0.000001000.00000 253 D119 0.04623 -0.00613 0.000001000.00000 254 D120 -0.02462 -0.00509 0.000001000.00000 255 D121 -0.00894 -0.01146 0.000001000.00000 256 D122 0.05140 0.01323 0.000001000.00000 257 D123 0.03928 0.01060 0.000001000.00000 258 D124 0.10904 0.01364 0.000001000.00000 259 D125 0.03818 0.01469 0.000001000.00000 260 D126 0.05386 0.00832 0.000001000.00000 261 D127 0.01971 -0.00751 0.000001000.00000 262 D128 0.03340 -0.00893 0.000001000.00000 263 D129 -0.00746 -0.00881 0.000001000.00000 264 D130 -0.03689 0.02614 0.000001000.00000 265 D131 -0.02320 0.02472 0.000001000.00000 266 D132 -0.06406 0.02484 0.000001000.00000 267 D133 -0.03719 -0.11236 0.000001000.00000 268 D134 -0.11300 -0.11598 0.000001000.00000 269 D135 0.07089 -0.14068 0.000001000.00000 270 D136 -0.00491 -0.14430 0.000001000.00000 271 D137 0.08800 -0.11993 0.000001000.00000 272 D138 0.01220 -0.12354 0.000001000.00000 273 D139 -0.00805 -0.01078 0.000001000.00000 274 D140 -0.01244 -0.00582 0.000001000.00000 275 D141 0.05431 -0.00182 0.000001000.00000 276 D142 0.04992 0.00314 0.000001000.00000 277 D143 -0.00430 -0.00460 0.000001000.00000 278 D144 -0.00868 0.00036 0.000001000.00000 279 D145 -0.02265 -0.01432 0.000001000.00000 280 D146 -0.02704 -0.00937 0.000001000.00000 281 D147 -0.01211 -0.00571 0.000001000.00000 282 D148 -0.01650 -0.00075 0.000001000.00000 283 D149 0.00937 -0.00200 0.000001000.00000 284 D150 0.00827 0.01043 0.000001000.00000 285 D151 0.01154 -0.01933 0.000001000.00000 286 D152 -0.04725 0.00425 0.000001000.00000 287 D153 -0.01604 0.00335 0.000001000.00000 288 D154 0.01077 -0.01999 0.000001000.00000 289 D155 -0.04802 0.00358 0.000001000.00000 290 D156 -0.01682 0.00269 0.000001000.00000 291 D157 0.01939 0.00797 0.000001000.00000 292 D158 0.01188 0.02048 0.000001000.00000 293 D159 0.01648 -0.00917 0.000001000.00000 294 D160 0.00897 0.00333 0.000001000.00000 295 D161 -0.00106 -0.00082 0.000001000.00000 296 D162 -0.00857 0.01169 0.000001000.00000 297 D163 -0.02768 0.00781 0.000001000.00000 298 D164 -0.00282 0.00690 0.000001000.00000 299 D165 -0.01101 -0.00700 0.000001000.00000 300 D166 0.01386 -0.00791 0.000001000.00000 301 D167 -0.02847 0.00272 0.000001000.00000 302 D168 -0.00360 0.00181 0.000001000.00000 303 D169 -0.00042 -0.00669 0.000001000.00000 304 D170 0.06933 -0.00364 0.000001000.00000 305 D171 0.00127 -0.00391 0.000001000.00000 306 D172 -0.03959 -0.00379 0.000001000.00000 307 D173 -0.19245 -0.11706 0.000001000.00000 308 D174 -0.08436 -0.14538 0.000001000.00000 309 D175 -0.06725 -0.12463 0.000001000.00000 RFO step: Lambda0=4.587941330D-03 Lambda=-4.40944241D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.02260043 RMS(Int)= 0.00315262 Iteration 2 RMS(Cart)= 0.00084442 RMS(Int)= 0.00063911 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00063900 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00063900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79790 0.00147 0.00000 0.01041 0.01035 2.80825 R2 3.45133 -0.01766 0.00000 -0.11909 -0.12002 3.33131 R3 2.83639 -0.00047 0.00000 -0.00133 -0.00120 2.83518 R4 4.62783 -0.00554 0.00000 -0.00867 -0.00899 4.61884 R5 4.25890 -0.00777 0.00000 -0.05578 -0.05577 4.20313 R6 2.08351 0.00151 0.00000 0.00160 0.00160 2.08512 R7 2.56336 -0.00335 0.00000 -0.00532 -0.00610 2.55726 R8 4.95155 0.00435 0.00000 0.04058 0.04071 4.99226 R9 4.73810 0.00296 0.00000 0.02214 0.02211 4.76021 R10 2.07472 -0.00123 0.00000 -0.00144 -0.00144 2.07328 R11 2.83441 0.00127 0.00000 0.01230 0.01120 2.84561 R12 4.39707 0.00255 0.00000 0.03378 0.03364 4.43071 R13 4.99599 0.00532 0.00000 0.05978 0.05960 5.05559 R14 5.07077 0.00457 0.00000 0.05565 0.05643 5.12720 R15 2.07859 -0.00096 0.00000 -0.00098 -0.00091 2.07768 R16 3.24468 -0.01270 0.00000 -0.13115 -0.13207 3.11261 R17 2.85070 -0.00269 0.00000 0.00055 0.00077 2.85147 R18 4.37687 -0.00196 0.00000 0.01102 0.01071 4.38758 R19 3.88323 -0.00369 0.00000 -0.02666 -0.02576 3.85747 R20 5.18989 0.00228 0.00000 0.05483 0.05395 5.24383 R21 2.10424 0.00108 0.00000 0.00389 0.00371 2.10795 R22 2.80641 0.00481 0.00000 0.01837 0.01915 2.82556 R23 2.87876 -0.00472 0.00000 0.01817 0.01916 2.89792 R24 2.07898 0.00290 0.00000 0.00721 0.00786 2.08685 R25 2.88676 -0.00953 0.00000 0.01401 0.01489 2.90165 R26 2.06859 0.00332 0.00000 0.00433 0.00470 2.07328 R27 2.85381 -0.00018 0.00000 -0.00172 -0.00250 2.85131 R28 2.10326 -0.00064 0.00000 0.00128 0.00128 2.10454 R29 2.16644 -0.00173 0.00000 -0.00072 -0.00059 2.16585 R30 4.02448 -0.00112 0.00000 0.00919 0.00908 4.03356 R31 2.11430 -0.00085 0.00000 0.00161 0.00161 2.11591 R32 2.15274 -0.00322 0.00000 -0.00564 -0.00396 2.14878 R33 2.63641 -0.00227 0.00000 -0.00337 -0.00377 2.63264 R34 2.31144 -0.00076 0.00000 -0.00177 -0.00098 2.31046 R35 4.70185 0.00179 0.00000 0.02890 0.02920 4.73105 R36 4.83377 0.00296 0.00000 0.01965 0.01941 4.85318 R37 2.66104 -0.00174 0.00000 -0.00445 -0.00474 2.65631 R38 2.30563 -0.00110 0.00000 -0.00092 -0.00092 2.30471 R39 4.64745 0.00590 0.00000 0.07613 0.07530 4.72275 R40 4.57854 0.00561 0.00000 0.04197 0.04303 4.62157 R41 3.87162 0.00217 0.00000 0.04169 0.04150 3.91311 A1 1.73119 0.00102 0.00000 0.00549 0.00539 1.73658 A2 1.90184 -0.00149 0.00000 -0.01196 -0.01182 1.89001 A3 2.23082 0.00267 0.00000 0.01202 0.01183 2.24264 A4 2.07984 -0.00009 0.00000 0.00316 0.00296 2.08280 A5 1.89758 0.00248 0.00000 0.01174 0.01110 1.90868 A6 1.77802 -0.00024 0.00000 -0.00671 -0.00658 1.77143 A7 2.53210 0.00079 0.00000 0.01669 0.01587 2.54797 A8 1.70687 0.00142 0.00000 0.00811 0.00759 1.71446 A9 2.03532 -0.00074 0.00000 0.00163 0.00211 2.03743 A10 1.02576 -0.00063 0.00000 0.00579 0.00549 1.03125 A11 1.53987 -0.00001 0.00000 -0.01349 -0.01345 1.52643 A12 1.46324 -0.00108 0.00000 -0.00896 -0.00869 1.45455 A13 2.01842 -0.00042 0.00000 -0.00922 -0.00966 2.00876 A14 1.72866 -0.00373 0.00000 -0.01470 -0.01485 1.71381 A15 2.10459 -0.00003 0.00000 0.00272 0.00300 2.10759 A16 1.75962 0.00012 0.00000 0.00260 0.00245 1.76207 A17 2.15886 0.00037 0.00000 0.00627 0.00642 2.16528 A18 1.61191 0.00123 0.00000 -0.00041 -0.00028 1.61164 A19 1.65690 0.00131 0.00000 0.00205 0.00220 1.65909 A20 2.02147 -0.00042 0.00000 -0.00174 -0.00184 2.01963 A21 1.76176 -0.00054 0.00000 -0.00577 -0.00572 1.75604 A22 2.15444 -0.00149 0.00000 -0.01647 -0.01604 2.13841 A23 2.16988 0.00056 0.00000 0.00264 0.00281 2.17269 A24 1.70583 -0.00282 0.00000 -0.01838 -0.01835 1.68748 A25 2.07948 -0.00037 0.00000 -0.00391 -0.00414 2.07534 A26 0.86109 -0.00172 0.00000 -0.01267 -0.01226 0.84883 A27 1.57674 0.00115 0.00000 0.00434 0.00432 1.58107 A28 1.74939 0.00008 0.00000 0.00821 0.00803 1.75742 A29 1.88172 -0.00080 0.00000 0.00721 0.00826 1.88998 A30 2.30873 0.00147 0.00000 0.01246 0.01156 2.32028 A31 1.99426 -0.00018 0.00000 -0.01006 -0.01019 1.98407 A32 1.97007 0.00093 0.00000 -0.01241 -0.01236 1.95772 A33 1.10898 -0.00125 0.00000 -0.00178 -0.00239 1.10658 A34 1.74253 0.00209 0.00000 0.01883 0.01881 1.76135 A35 2.61266 0.00020 0.00000 -0.00387 -0.00409 2.60857 A36 1.75354 0.00062 0.00000 -0.00797 -0.00836 1.74518 A37 3.07061 -0.00032 0.00000 -0.01057 -0.01123 3.05937 A38 2.09282 -0.00152 0.00000 -0.00903 -0.00982 2.08300 A39 1.13230 -0.00030 0.00000 -0.00028 -0.00120 1.13110 A40 1.35198 -0.00075 0.00000 -0.00577 -0.00663 1.34535 A41 1.41804 0.00065 0.00000 0.00621 0.00681 1.42485 A42 1.92001 0.00027 0.00000 0.00031 0.00006 1.92006 A43 1.83094 -0.00150 0.00000 -0.00548 -0.00590 1.82503 A44 2.16047 -0.00029 0.00000 -0.00844 -0.01051 2.14996 A45 2.21560 -0.00189 0.00000 -0.02732 -0.03072 2.18488 A46 1.89070 0.00008 0.00000 0.01202 0.01179 1.90249 A47 1.83421 -0.00037 0.00000 -0.00649 -0.00678 1.82743 A48 2.15039 -0.00302 0.00000 -0.01706 -0.01816 2.13223 A49 2.14686 -0.00245 0.00000 -0.01980 -0.02162 2.12525 A50 1.97760 -0.00105 0.00000 -0.00819 -0.00862 1.96898 A51 2.03074 -0.00046 0.00000 -0.01012 -0.01049 2.02024 A52 1.75499 0.00241 0.00000 0.02775 0.02774 1.78272 A53 2.14948 -0.00023 0.00000 0.03911 0.03781 2.18728 A54 2.07524 -0.00164 0.00000 -0.01135 -0.01140 2.06384 A55 1.79135 0.00118 0.00000 0.00784 0.00746 1.79881 A56 1.76263 0.00131 0.00000 0.01073 0.01088 1.77351 A57 2.10149 0.00035 0.00000 -0.03217 -0.03225 2.06924 A58 1.25763 0.00195 0.00000 0.01710 0.01703 1.27466 A59 1.94187 -0.00007 0.00000 0.00086 -0.00094 1.94093 A60 1.94376 -0.00078 0.00000 -0.01327 -0.01301 1.93075 A61 1.87837 0.00033 0.00000 0.00928 0.01036 1.88873 A62 2.00016 -0.00098 0.00000 -0.01051 -0.00978 1.99038 A63 1.83746 0.00079 0.00000 0.00670 0.00665 1.84411 A64 1.33996 -0.00351 0.00000 -0.04347 -0.04349 1.29648 A65 0.94922 -0.00005 0.00000 -0.00681 -0.00712 0.94210 A66 2.05284 0.00147 0.00000 0.00594 0.00562 2.05845 A67 0.95534 -0.00024 0.00000 -0.00226 -0.00249 0.95284 A68 1.92794 0.00030 0.00000 0.00212 0.00248 1.93042 A69 2.29591 0.00038 0.00000 -0.00332 -0.00465 2.29127 A70 1.06545 -0.00269 0.00000 -0.03734 -0.03746 1.02800 A71 1.74746 -0.00421 0.00000 -0.04874 -0.04884 1.69862 A72 2.02652 -0.00089 0.00000 -0.00420 -0.00334 2.02318 A73 2.45902 0.00172 0.00000 0.00610 0.00575 2.46476 A74 1.53501 0.00221 0.00000 0.02022 0.02042 1.55543 A75 1.03359 -0.00053 0.00000 -0.00898 -0.00931 1.02427 A76 1.52157 -0.00157 0.00000 -0.00802 -0.00821 1.51336 A77 1.62870 -0.00127 0.00000 -0.01254 -0.01274 1.61596 A78 1.89814 -0.00040 0.00000 0.00037 0.00014 1.89828 A79 1.91038 0.00134 0.00000 0.01046 0.01048 1.92086 A80 1.91796 0.00213 0.00000 0.01267 0.01273 1.93069 A81 1.27559 -0.00392 0.00000 -0.03702 -0.03694 1.23865 A82 1.94677 0.00264 0.00000 0.01864 0.01856 1.96532 A83 1.90929 0.00137 0.00000 0.00367 0.00394 1.91322 A84 2.35497 -0.00103 0.00000 -0.00454 -0.00454 2.35042 A85 2.01577 -0.00042 0.00000 -0.00031 -0.00069 2.01508 A86 0.88227 -0.00060 0.00000 -0.01225 -0.01241 0.86986 A87 0.89291 -0.00070 0.00000 -0.00858 -0.00874 0.88417 A88 1.07220 -0.00143 0.00000 -0.01869 -0.01884 1.05336 A89 1.58909 0.00505 0.00000 0.04576 0.04630 1.63539 A90 1.58780 0.00314 0.00000 0.04615 0.04745 1.63525 A91 1.62964 0.00681 0.00000 0.03497 0.03526 1.66489 A92 1.70762 0.00345 0.00000 0.02772 0.02828 1.73589 A93 1.85269 0.00095 0.00000 0.01009 0.00967 1.86236 D1 -1.09667 -0.00018 0.00000 0.00709 0.00683 -1.08984 D2 0.27812 -0.00080 0.00000 0.01149 0.01117 0.28929 D3 1.99184 -0.00165 0.00000 0.00256 0.00234 1.99418 D4 0.88504 0.00253 0.00000 0.01863 0.01759 0.90263 D5 2.25983 0.00191 0.00000 0.02302 0.02193 2.28176 D6 -2.30963 0.00106 0.00000 0.01409 0.01310 -2.29654 D7 -1.15064 -0.00009 0.00000 0.00974 0.00954 -1.14110 D8 0.22415 -0.00071 0.00000 0.01414 0.01388 0.23803 D9 1.93787 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0.01058 0.01051 0.04179 D119 2.88316 -0.00090 0.00000 -0.01322 -0.01259 2.87057 D120 2.43525 0.00213 0.00000 0.01870 0.01913 2.45438 D121 1.62990 0.00101 0.00000 0.01446 0.01446 1.64435 D122 -2.09269 -0.00859 0.00000 -0.09644 -0.09558 -2.18826 D123 2.77063 -0.00908 0.00000 -0.09348 -0.09237 2.67826 D124 -0.66067 -0.01013 0.00000 -0.11727 -0.11548 -0.77615 D125 -1.10858 -0.00709 0.00000 -0.08535 -0.08376 -1.19234 D126 -1.91393 -0.00822 0.00000 -0.08959 -0.08843 -2.00236 D127 -1.42723 -0.00113 0.00000 -0.01087 -0.01028 -1.43750 D128 -0.18991 -0.00250 0.00000 -0.01946 -0.01924 -0.20916 D129 3.04410 -0.00120 0.00000 -0.00228 -0.00207 3.04203 D130 2.26615 0.00929 0.00000 0.06474 0.06472 2.33088 D131 -2.77972 0.00793 0.00000 0.05615 0.05575 -2.72396 D132 0.45429 0.00923 0.00000 0.07333 0.07293 0.52722 D133 -0.01254 0.00067 0.00000 0.07495 0.07434 0.06181 D134 -2.23708 0.00263 0.00000 0.10140 0.10101 -2.13607 D135 2.46901 -0.00401 0.00000 0.02859 0.02858 2.49759 D136 0.24447 -0.00205 0.00000 0.05504 0.05525 0.29971 D137 -1.88904 -0.00234 0.00000 0.04197 0.04176 -1.84728 D138 2.16960 -0.00037 0.00000 0.06842 0.06843 2.23803 D139 0.11241 0.00203 0.00000 0.02192 0.02192 0.13433 D140 -1.06444 0.00272 0.00000 0.02983 0.02995 -1.03449 D141 1.02284 -0.00220 0.00000 -0.03154 -0.03150 0.99134 D142 -0.15401 -0.00151 0.00000 -0.02363 -0.02347 -0.17748 D143 -1.87834 -0.00153 0.00000 -0.01175 -0.01186 -1.89020 D144 -3.05519 -0.00084 0.00000 -0.00384 -0.00384 -3.05902 D145 -0.17954 0.00184 0.00000 0.02570 0.02596 -0.15358 D146 -1.35639 0.00253 0.00000 0.03361 0.03399 -1.32240 D147 -0.72319 0.00146 0.00000 0.01291 0.01294 -0.71025 D148 -1.90004 0.00215 0.00000 0.02081 0.02097 -1.87907 D149 2.56981 0.00106 0.00000 0.01371 0.01447 2.58428 D150 -2.69568 -0.00271 0.00000 -0.02603 -0.02512 -2.72081 D151 0.04424 -0.00079 0.00000 -0.00047 -0.00062 0.04362 D152 -0.84975 0.00392 0.00000 0.03869 0.03867 -0.81108 D153 2.21940 0.00285 0.00000 0.02492 0.02487 2.24426 D154 1.10829 -0.00194 0.00000 -0.01179 -0.01209 1.09619 D155 0.21429 0.00277 0.00000 0.02737 0.02720 0.24149 D156 -2.99975 0.00170 0.00000 0.01360 0.01340 -2.98635 D157 -0.88901 -0.00114 0.00000 -0.01472 -0.01470 -0.90372 D158 -3.05291 -0.00060 0.00000 -0.00621 -0.00616 -3.05907 D159 -2.87404 -0.00075 0.00000 -0.00775 -0.00767 -2.88172 D160 1.24525 -0.00021 0.00000 0.00076 0.00087 1.24612 D161 1.25043 -0.00095 0.00000 -0.01159 -0.01180 1.23863 D162 -0.91347 -0.00041 0.00000 -0.00307 -0.00326 -0.91672 D163 0.80085 0.00113 0.00000 0.00500 0.00482 0.80567 D164 3.01707 -0.00047 0.00000 -0.01909 -0.01845 2.99862 D165 2.79804 0.00061 0.00000 0.01296 0.01382 2.81186 D166 -1.26892 -0.00099 0.00000 -0.01113 -0.00945 -1.27837 D167 -1.24245 0.00069 0.00000 0.00777 0.00757 -1.23488 D168 0.97378 -0.00091 0.00000 -0.01632 -0.01570 0.95808 D169 -1.90672 -0.00143 0.00000 -0.00245 -0.00251 -1.90923 D170 0.94516 -0.00248 0.00000 -0.02625 -0.02561 0.91955 D171 1.73010 -0.00036 0.00000 0.00288 0.00295 1.73305 D172 -1.31907 0.00093 0.00000 0.02006 0.02012 -1.29895 D173 2.02602 0.00158 0.00000 0.09234 0.09195 2.11797 D174 -1.77562 -0.00310 0.00000 0.04598 0.04619 -1.72943 D175 0.14952 -0.00143 0.00000 0.05936 0.05937 0.20889 Item Value Threshold Converged? Maximum Force 0.017660 0.000450 NO RMS Force 0.002946 0.000300 NO Maximum Displacement 0.162427 0.001800 NO RMS Displacement 0.022702 0.001200 NO Predicted change in Energy=-2.001322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607356 0.725445 2.563932 2 6 0 -0.940600 2.051988 2.499899 3 6 0 0.411155 2.013055 2.449814 4 6 0 1.023547 0.638587 2.391941 5 6 0 0.415671 0.093149 0.961556 6 6 0 -1.078012 0.058964 1.020154 7 6 0 -0.988251 -0.059175 3.682871 8 6 0 0.513025 -0.157141 3.567980 9 6 0 0.742705 1.391310 0.213565 10 8 0 -0.424062 2.089122 -0.090633 11 6 0 -1.528647 1.263288 0.180957 12 8 0 -2.606792 1.688040 -0.199327 13 1 0 -1.640872 -0.882753 1.027817 14 1 0 1.041497 -0.816712 0.960640 15 8 0 1.784994 2.022027 0.110175 16 1 0 -2.704658 0.666577 2.464201 17 1 0 -1.551884 -0.962153 4.010313 18 1 0 0.900166 -1.207144 3.531612 19 1 0 2.116436 0.644121 2.168664 20 1 0 1.053174 2.888674 2.276846 21 1 0 -1.531370 2.974602 2.441009 22 1 0 -1.134401 0.641302 4.578171 23 1 0 0.943791 0.296091 4.517711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486061 0.000000 3 C 2.396945 1.353242 0.000000 4 C 2.637949 2.422236 1.505833 0.000000 5 C 2.657075 2.836022 2.429192 1.647124 0.000000 6 C 1.762853 2.486095 2.842537 2.575715 1.495223 7 C 1.500315 2.420476 2.787993 2.490121 3.065903 8 C 2.506609 2.852029 2.443445 1.508935 2.620223 9 C 3.389747 2.915018 2.344632 2.321806 1.533514 10 O 3.210376 2.641788 2.675303 3.219130 2.407522 11 C 2.444184 2.518995 3.077774 3.434005 2.399778 12 O 3.092097 3.192879 4.028845 4.582072 3.609240 13 H 2.224202 3.357098 3.823427 3.357743 2.277311 14 H 3.459077 3.811491 3.259226 2.041284 1.104312 15 O 4.382931 3.624988 2.713195 2.774917 2.514054 16 H 1.103396 2.243332 3.394333 3.729010 3.510444 17 H 2.223305 3.426378 3.891085 3.437200 3.778870 18 H 3.310434 3.882627 3.432070 2.172740 2.920734 19 H 3.745594 3.381904 2.204770 1.115478 2.157147 20 H 3.440987 2.173690 1.099461 2.253223 3.154577 21 H 2.253795 1.097130 2.167499 3.462221 3.779223 22 H 2.070731 2.519287 2.966539 3.071865 3.972796 23 H 3.241905 3.271951 2.740048 2.154661 3.600880 6 7 8 9 10 6 C 0.000000 7 C 2.666848 0.000000 8 C 3.011564 1.508850 0.000000 9 C 2.395984 4.139589 3.701696 0.000000 10 O 2.404795 4.378678 4.394233 1.393135 0.000000 11 C 1.535487 3.782108 4.202138 2.275190 1.405656 12 O 2.545230 4.554548 5.227864 3.387870 2.221934 13 H 1.097133 2.855435 3.408550 3.393495 3.400529 14 H 2.294050 3.479121 2.740901 2.350055 3.420075 15 O 3.588660 4.978599 4.280549 1.222644 2.219179 16 H 2.258416 2.226640 3.500046 4.180300 3.708359 17 H 3.195041 1.113674 2.259989 5.021874 5.234503 18 H 3.438552 2.215137 1.119691 4.217368 5.073422 19 H 3.444703 3.525128 2.273990 2.503565 3.694128 20 H 3.758788 3.851511 3.351981 2.568193 2.902838 21 H 3.274952 3.322801 3.906076 3.555241 2.901623 22 H 3.605799 1.146120 2.090936 4.809972 4.939484 23 H 4.046828 2.134469 1.137087 4.445853 5.130577 11 12 13 14 15 11 C 0.000000 12 O 1.219602 0.000000 13 H 2.309818 3.007967 0.000000 14 H 3.397049 4.574858 2.684023 0.000000 15 O 3.400134 4.415328 4.584362 3.055245 0.000000 16 H 2.636716 2.854356 2.365431 4.300525 5.247443 17 H 4.429119 5.085020 2.984879 4.005906 5.937269 18 H 4.819653 5.882241 3.582051 2.604287 4.787139 19 H 4.197734 5.385725 4.213103 2.179185 2.499172 20 H 3.701409 4.579117 4.800168 3.932228 2.445629 21 H 2.834862 3.127803 4.109537 4.815101 4.163948 22 H 4.458451 5.107650 3.896700 4.466192 5.512918 23 H 5.084865 6.065856 4.499946 3.728355 4.807583 16 17 18 19 20 16 H 0.000000 17 H 2.524304 0.000000 18 H 4.200589 2.510323 0.000000 19 H 4.830196 4.407761 2.600793 0.000000 20 H 4.369681 4.961865 4.286441 2.486010 0.000000 21 H 2.589232 4.238063 4.958708 4.337257 2.591177 22 H 2.633479 1.751521 2.941344 4.046440 3.890021 23 H 4.203015 2.840602 1.798335 2.648441 3.428545 21 22 23 21 H 0.000000 22 H 3.188939 0.000000 23 H 4.196848 2.107536 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 0.887086 -1.407002 0.224687 2 6 0 0.379922 -0.585744 1.354598 3 6 0 0.539660 0.750240 1.210054 4 6 0 1.135327 1.199340 -0.098007 5 6 0 -0.016365 0.677312 -1.153522 6 6 0 -0.158358 -0.808355 -1.062294 7 6 0 2.303581 -0.999306 -0.055085 8 6 0 2.449932 0.483931 -0.290068 9 6 0 -1.176161 1.227833 -0.314794 10 8 0 -1.899029 0.187508 0.264870 11 6 0 -1.470732 -1.028130 -0.296072 12 8 0 -2.138122 -2.005432 -0.001285 13 1 0 0.155083 -1.476053 -1.874474 14 1 0 0.442488 1.188671 -2.018086 15 8 0 -1.381681 2.342176 0.144402 16 1 0 0.667833 -2.488138 0.201107 17 1 0 2.889423 -1.695122 -0.697657 18 1 0 2.900775 0.746510 -1.280774 19 1 0 1.084513 2.302076 -0.258262 20 1 0 0.115263 1.504868 1.887725 21 1 0 -0.133175 -1.054998 2.203260 22 1 0 2.803935 -1.150630 0.964885 23 1 0 3.181159 0.868088 0.491403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3241772 1.0107544 0.7287742 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 482.4712079803 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=895364. SCF Done: E(RAM1) = -0.706235263572E-01 A.U. after 13 cycles Convg = 0.3385D-08 -V/T = 0.9985 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 0.026632832 -0.021722435 -0.052283495 2 6 0.002775324 0.007552448 0.014342779 3 6 -0.001665034 0.007415680 0.018631586 4 6 -0.024906375 0.007863005 -0.014222214 5 6 0.022044354 0.023882423 0.049742516 6 6 -0.028674480 0.038208228 0.043474093 7 6 -0.011391905 0.018108974 0.026631969 8 6 0.016298520 -0.009991788 0.002988583 9 6 0.001602650 -0.011363487 -0.016794203 10 8 -0.004038810 -0.010021796 -0.019580523 11 6 0.004608097 -0.018047105 -0.003447565 12 8 -0.000567771 -0.003394595 0.000128903 13 1 0.003112627 -0.003903318 -0.015353550 14 1 -0.008221107 -0.007810221 -0.029007651 15 8 0.004437445 -0.003836925 -0.015383363 16 1 -0.003319812 0.005126442 0.006687470 17 1 0.006034444 -0.007560149 -0.012462979 18 1 -0.004455257 -0.000795086 -0.002641290 19 1 0.003218161 -0.000048054 0.015555055 20 1 -0.000862924 0.000037549 0.006903836 21 1 -0.000293005 -0.001384959 0.001401851 22 1 -0.003944251 -0.004897348 0.000994023 23 1 0.001576274 -0.003417483 -0.006305832 ------------------------------------------------------------------- Cartesian Forces: Max 0.052283495 RMS 0.016268793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016209169 RMS 0.002758056 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00202 0.00415 0.00766 0.02086 0.02382 Eigenvalues --- 0.02412 0.02964 0.03070 0.03265 0.03314 Eigenvalues --- 0.03452 0.03639 0.03765 0.03825 0.04230 Eigenvalues --- 0.04273 0.04354 0.04699 0.04815 0.05187 Eigenvalues --- 0.05365 0.05588 0.05819 0.06477 0.06650 Eigenvalues --- 0.06771 0.07118 0.07202 0.07487 0.07759 Eigenvalues --- 0.07910 0.08655 0.08791 0.08892 0.09614 Eigenvalues --- 0.10733 0.11638 0.12007 0.12091 0.13244 Eigenvalues --- 0.16457 0.19074 0.20602 0.22301 0.23305 Eigenvalues --- 0.24969 0.25390 0.26187 0.26661 0.27615 Eigenvalues --- 0.28685 0.30852 0.33707 0.33716 0.34357 Eigenvalues --- 0.34881 0.36319 0.37229 0.37314 0.41517 Eigenvalues --- 0.72358 0.84653 1.014141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D95 D97 D96 D106 D135 1 0.43068 0.41818 0.41159 -0.36827 -0.13721 D174 D136 D29 D25 D89 1 -0.12876 -0.12518 0.11325 0.11099 0.11073 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01797 0.00331 0.00380 -0.00202 2 R2 0.11911 -0.06384 0.00254 0.00415 3 R3 0.01591 -0.00248 -0.04215 0.00766 4 R4 -0.09136 -0.00480 -0.00432 0.02086 5 R5 0.05494 -0.05206 0.00398 0.02382 6 R6 -0.00090 -0.00028 0.00033 0.02412 7 R7 0.03024 -0.00387 -0.00014 0.02964 8 R8 -0.08890 -0.00545 0.00064 0.03070 9 R9 -0.07286 -0.00924 0.00042 0.03265 10 R10 0.00063 0.00020 -0.00053 0.03314 11 R11 -0.01607 0.00493 0.00129 0.03452 12 R12 -0.09558 -0.01139 -0.00134 0.03639 13 R13 -0.10082 -0.00721 0.00099 0.03765 14 R14 -0.08224 -0.03059 -0.00059 0.03825 15 R15 0.00258 -0.00017 -0.00020 0.04230 16 R16 0.09527 -0.03750 0.00071 0.04273 17 R17 0.00100 -0.00605 0.00034 0.04354 18 R18 -0.10433 -0.00427 0.00006 0.04699 19 R19 0.00771 -0.05266 0.00134 0.04815 20 R20 -0.10750 -0.00718 0.00358 0.05187 21 R21 -0.00010 -0.00202 0.00165 0.05365 22 R22 0.13946 -0.00476 -0.00036 0.05588 23 R23 -0.22815 0.01414 0.00008 0.05819 24 R24 -0.00960 -0.00137 -0.00199 0.06477 25 R25 -0.25069 0.02927 0.00073 0.06650 26 R26 -0.01084 -0.00091 -0.00551 0.06771 27 R27 -0.01072 0.00148 -0.00078 0.07118 28 R28 -0.01087 0.00169 -0.00008 0.07202 29 R29 -0.02434 -0.00708 0.00045 0.07487 30 R30 0.20930 0.01338 0.00262 0.07759 31 R31 -0.01237 0.00252 0.00068 0.07910 32 R32 -0.00812 -0.00282 -0.00026 0.08655 33 R33 0.01025 0.00157 -0.00241 0.08791 34 R34 0.00314 0.00183 -0.00437 0.08892 35 R35 -0.04064 -0.01755 0.00159 0.09614 36 R36 -0.04121 -0.00013 0.00182 0.10733 37 R37 0.00765 -0.00666 -0.00144 0.11638 38 R38 -0.00076 -0.00210 0.00108 0.12007 39 R39 -0.06910 -0.01568 0.00217 0.12091 40 R40 -0.03943 -0.02630 -0.00134 0.13244 41 R41 -0.15140 0.02007 -0.00316 0.16457 42 A1 -0.02050 0.00345 0.00290 0.19074 43 A2 0.01179 0.00898 -0.00047 0.20602 44 A3 -0.02882 0.00901 0.00010 0.22301 45 A4 -0.01219 -0.01091 0.00013 0.23305 46 A5 0.00085 -0.00398 0.00017 0.24969 47 A6 -0.00093 0.00669 0.00132 0.25390 48 A7 -0.05180 0.00586 -0.00024 0.26187 49 A8 0.00770 -0.00372 -0.00132 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0.000001000.00000 282 D148 -0.01895 0.00135 0.000001000.00000 283 D149 0.00993 -0.01284 0.000001000.00000 284 D150 0.01317 -0.00399 0.000001000.00000 285 D151 0.01109 -0.00757 0.000001000.00000 286 D152 -0.05102 0.01385 0.000001000.00000 287 D153 -0.01849 0.00988 0.000001000.00000 288 D154 0.01158 -0.00982 0.000001000.00000 289 D155 -0.05052 0.01160 0.000001000.00000 290 D156 -0.01799 0.00763 0.000001000.00000 291 D157 0.02183 0.00122 0.000001000.00000 292 D158 0.01228 0.01601 0.000001000.00000 293 D159 0.01777 -0.00900 0.000001000.00000 294 D160 0.00822 0.00579 0.000001000.00000 295 D161 0.00129 -0.00706 0.000001000.00000 296 D162 -0.00826 0.00773 0.000001000.00000 297 D163 -0.02824 0.00054 0.000001000.00000 298 D164 -0.00148 -0.00128 0.000001000.00000 299 D165 -0.01109 -0.01226 0.000001000.00000 300 D166 0.01566 -0.01407 0.000001000.00000 301 D167 -0.02936 0.00653 0.000001000.00000 302 D168 -0.00261 0.00471 0.000001000.00000 303 D169 0.00145 -0.00109 0.000001000.00000 304 D170 0.07448 -0.02734 0.000001000.00000 305 D171 0.00085 -0.00102 0.000001000.00000 306 D172 -0.04173 0.00295 0.000001000.00000 307 D173 -0.20228 -0.07327 0.000001000.00000 308 D174 -0.09176 -0.12876 0.000001000.00000 309 D175 -0.07465 -0.10100 0.000001000.00000 RFO step: Lambda0=2.918540583D-03 Lambda=-3.98009213D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.01518024 RMS(Int)= 0.00477912 Iteration 2 RMS(Cart)= 0.00082564 RMS(Int)= 0.00083025 Iteration 3 RMS(Cart)= 0.00003207 RMS(Int)= 0.00082954 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00082954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80825 0.00246 0.00000 0.01442 0.01502 2.82327 R2 3.33131 -0.01621 0.00000 -0.14152 -0.14265 3.18866 R3 2.83518 0.00209 0.00000 0.00990 0.01084 2.84603 R4 4.61884 -0.00666 0.00000 -0.03132 -0.03165 4.58719 R5 4.20313 -0.00622 0.00000 -0.04560 -0.04575 4.15739 R6 2.08512 0.00242 0.00000 0.00711 0.00711 2.09223 R7 2.55726 -0.00116 0.00000 -0.00045 -0.00131 2.55595 R8 4.99226 0.00403 0.00000 0.05211 0.05248 5.04474 R9 4.76021 0.00314 0.00000 0.03321 0.03299 4.79320 R10 2.07328 -0.00108 0.00000 -0.00219 -0.00219 2.07109 R11 2.84561 0.00156 0.00000 0.01093 0.00947 2.85508 R12 4.43071 0.00250 0.00000 0.03782 0.03765 4.46837 R13 5.05559 0.00558 0.00000 0.06909 0.06879 5.12438 R14 5.12720 0.00377 0.00000 0.06533 0.06709 5.19429 R15 2.07768 -0.00124 0.00000 -0.00218 -0.00193 2.07575 R16 3.11261 -0.00881 0.00000 -0.08316 -0.08396 3.02865 R17 2.85147 0.00015 0.00000 0.00630 0.00577 2.85724 R18 4.38758 -0.00196 0.00000 0.00667 0.00636 4.39394 R19 3.85747 -0.00071 0.00000 0.02350 0.02426 3.88173 R20 5.24383 0.00127 0.00000 0.04082 0.03965 5.28348 R21 2.10795 0.00102 0.00000 0.00494 0.00509 2.11303 R22 2.82556 0.00557 0.00000 0.02571 0.02585 2.85141 R23 2.89792 -0.00580 0.00000 0.00762 0.00813 2.90605 R24 2.08685 0.00243 0.00000 0.00778 0.00850 2.09534 R25 2.90165 -0.01018 0.00000 0.00229 0.00330 2.90495 R26 2.07328 0.00328 0.00000 0.00929 0.00998 2.08326 R27 2.85131 0.00050 0.00000 0.00123 0.00150 2.85282 R28 2.10454 -0.00059 0.00000 0.00002 0.00002 2.10455 R29 2.16585 -0.00312 0.00000 -0.00645 -0.00665 2.15921 R30 4.03356 -0.00054 0.00000 0.00343 0.00381 4.03738 R31 2.11591 -0.00071 0.00000 -0.00034 -0.00034 2.11557 R32 2.14878 -0.00338 0.00000 -0.00880 -0.00848 2.14030 R33 2.63264 -0.00162 0.00000 -0.00035 -0.00079 2.63186 R34 2.31046 -0.00123 0.00000 -0.00200 -0.00003 2.31044 R35 4.73105 0.00258 0.00000 0.04286 0.04307 4.77412 R36 4.85318 0.00348 0.00000 0.03535 0.03464 4.88783 R37 2.65631 -0.00122 0.00000 -0.00264 -0.00294 2.65337 R38 2.30471 -0.00072 0.00000 0.00049 0.00049 2.30521 R39 4.72275 0.00573 0.00000 0.07453 0.07246 4.79521 R40 4.62157 0.00567 0.00000 0.07067 0.07197 4.69354 R41 3.91311 0.00200 0.00000 0.02589 0.02617 3.93928 A1 1.73658 0.00118 0.00000 0.01911 0.01902 1.75560 A2 1.89001 -0.00175 0.00000 -0.01373 -0.01370 1.87632 A3 2.24264 0.00257 0.00000 0.02357 0.02306 2.26571 A4 2.08280 -0.00022 0.00000 -0.00598 -0.00645 2.07635 A5 1.90868 0.00276 0.00000 0.01342 0.01310 1.92178 A6 1.77143 0.00025 0.00000 0.00560 0.00561 1.77705 A7 2.54797 0.00094 0.00000 0.01844 0.01786 2.56582 A8 1.71446 0.00178 0.00000 0.00998 0.00974 1.72420 A9 2.03743 -0.00106 0.00000 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1.75742 -0.00035 0.00000 0.00592 0.00598 1.76341 A29 1.88998 -0.00070 0.00000 0.00564 0.00764 1.89762 A30 2.32028 0.00031 0.00000 0.00076 -0.00010 2.32018 A31 1.98407 -0.00030 0.00000 -0.00437 -0.00458 1.97949 A32 1.95772 0.00077 0.00000 -0.01672 -0.01622 1.94150 A33 1.10658 -0.00170 0.00000 -0.00495 -0.00510 1.10149 A34 1.76135 0.00246 0.00000 0.02652 0.02648 1.78782 A35 2.60857 -0.00042 0.00000 -0.01059 -0.00967 2.59890 A36 1.74518 0.00097 0.00000 -0.00706 -0.00757 1.73761 A37 3.05937 -0.00094 0.00000 -0.01756 -0.01775 3.04163 A38 2.08300 -0.00142 0.00000 -0.01373 -0.01591 2.06709 A39 1.13110 -0.00137 0.00000 -0.01162 -0.01252 1.11858 A40 1.34535 -0.00160 0.00000 -0.01569 -0.01672 1.32863 A41 1.42485 0.00135 0.00000 0.01720 0.01792 1.44277 A42 1.92006 0.00032 0.00000 0.00120 0.00090 1.92096 A43 1.82503 -0.00119 0.00000 -0.00425 -0.00416 1.82088 A44 2.14996 -0.00039 0.00000 -0.00936 -0.01160 2.13836 A45 2.18488 -0.00266 0.00000 -0.03508 -0.03809 2.14678 A46 1.90249 0.00022 0.00000 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0.00000 -0.00308 -0.00369 -3.10546 D83 0.85581 0.00138 0.00000 -0.02100 -0.02076 0.83505 D84 3.08636 -0.00056 0.00000 -0.03633 -0.03579 3.05057 D85 -1.18433 0.00020 0.00000 -0.02995 -0.02896 -1.21329 D86 -1.06795 0.00180 0.00000 -0.02278 -0.02388 -1.09183 D87 1.16260 -0.00014 0.00000 -0.03811 -0.03891 1.12370 D88 -3.10808 0.00063 0.00000 -0.03174 -0.03208 -3.14017 D89 -0.63452 0.00003 0.00000 -0.04967 -0.05278 -0.68730 D90 1.59604 -0.00191 0.00000 -0.06500 -0.06781 1.52823 D91 -2.67465 -0.00115 0.00000 -0.05862 -0.06099 -2.73564 D92 -1.62056 0.00074 0.00000 -0.02057 -0.02026 -1.64081 D93 0.61000 -0.00119 0.00000 -0.03590 -0.03528 0.57471 D94 2.62250 -0.00043 0.00000 -0.02953 -0.02846 2.59404 D95 -0.72616 0.00006 0.00000 -0.20495 -0.20408 -0.93025 D96 1.50439 -0.00188 0.00000 -0.22028 -0.21911 1.28528 D97 -2.76630 -0.00112 0.00000 -0.21390 -0.21229 -2.97858 D98 -3.12094 -0.00116 0.00000 -0.03467 -0.03458 3.12766 D99 -0.89039 -0.00310 0.00000 -0.05000 -0.04961 -0.94000 D100 1.12211 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-0.02214 -0.02258 1.07362 D155 0.24149 0.00213 0.00000 0.01914 0.01906 0.26055 D156 -2.98635 0.00145 0.00000 0.00956 0.00937 -2.97698 D157 -0.90372 -0.00129 0.00000 -0.01188 -0.01155 -0.91526 D158 -3.05907 -0.00065 0.00000 -0.00210 -0.00215 -3.06121 D159 -2.88172 -0.00080 0.00000 -0.00979 -0.00966 -2.89138 D160 1.24612 -0.00016 0.00000 -0.00001 -0.00026 1.24585 D161 1.23863 -0.00104 0.00000 -0.00976 -0.00973 1.22890 D162 -0.91672 -0.00039 0.00000 0.00001 -0.00033 -0.91705 D163 0.80567 0.00113 0.00000 0.01041 0.01037 0.81604 D164 2.99862 -0.00062 0.00000 -0.01445 -0.01428 2.98434 D165 2.81186 0.00044 0.00000 0.01343 0.01584 2.82770 D166 -1.27837 -0.00131 0.00000 -0.01143 -0.00881 -1.28718 D167 -1.23488 0.00079 0.00000 0.00501 0.00479 -1.23008 D168 0.95808 -0.00096 0.00000 -0.01985 -0.01986 0.93822 D169 -1.90923 -0.00201 0.00000 -0.01180 -0.01165 -1.92088 D170 0.91955 -0.00200 0.00000 -0.01110 -0.00975 0.90980 D171 1.73305 -0.00010 0.00000 0.00137 0.00140 1.73445 D172 -1.29895 0.00066 0.00000 0.01264 0.01274 -1.28620 D173 2.11797 0.00122 0.00000 0.05476 0.05443 2.17240 D174 -1.72943 -0.00276 0.00000 0.02280 0.02279 -1.70664 D175 0.20889 -0.00094 0.00000 0.03686 0.03679 0.24568 Item Value Threshold Converged? Maximum Force 0.016209 0.000450 NO RMS Force 0.002758 0.000300 NO Maximum Displacement 0.100271 0.001800 NO RMS Displacement 0.015337 0.001200 NO Predicted change in Energy=-1.924858D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598651 0.723009 2.546679 2 6 0 -0.940172 2.063491 2.507004 3 6 0 0.411198 2.026424 2.464412 4 6 0 1.021857 0.646208 2.395533 5 6 0 0.422549 0.114498 1.007461 6 6 0 -1.084553 0.081283 1.073215 7 6 0 -0.988950 -0.047599 3.688006 8 6 0 0.510413 -0.169594 3.561291 9 6 0 0.740697 1.390842 0.210836 10 8 0 -0.429546 2.072873 -0.113250 11 6 0 -1.528832 1.249324 0.178014 12 8 0 -2.608369 1.651286 -0.223352 13 1 0 -1.627282 -0.877623 1.037662 14 1 0 1.036825 -0.806367 0.943216 15 8 0 1.781359 2.019441 0.081567 16 1 0 -2.699799 0.663406 2.448097 17 1 0 -1.555641 -0.949282 4.013762 18 1 0 0.871443 -1.226509 3.484505 19 1 0 2.121795 0.656455 2.194703 20 1 0 1.057812 2.896987 2.289558 21 1 0 -1.537612 2.980506 2.449513 22 1 0 -1.126391 0.658150 4.576021 23 1 0 0.959104 0.244053 4.515414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494008 0.000000 3 C 2.396904 1.352549 0.000000 4 C 2.625986 2.422947 1.510842 0.000000 5 C 2.612417 2.811442 2.403808 1.602694 0.000000 6 C 1.687366 2.450662 2.820687 2.550418 1.508901 7 C 1.506054 2.419472 2.785528 2.489016 3.033797 8 C 2.504861 2.863981 2.456722 1.511986 2.571085 9 C 3.372642 2.924066 2.364558 2.325173 1.537818 10 O 3.203773 2.669561 2.711705 3.230470 2.411906 11 C 2.427438 2.536451 3.097614 3.433242 2.404932 12 O 3.091003 3.226087 4.059875 4.587731 3.614288 13 H 2.199994 3.358755 3.824200 3.344221 2.277504 14 H 3.443227 3.819690 3.275691 2.054123 1.108808 15 O 4.379723 3.645739 2.748698 2.795899 2.516436 16 H 1.107158 2.249443 3.396525 3.722067 3.482210 17 H 2.225025 3.424313 3.888929 3.436241 3.752693 18 H 3.283519 3.880922 3.440056 2.171533 2.852289 19 H 3.737651 3.384217 2.208099 1.118168 2.142592 20 H 3.442251 2.175762 1.098437 2.253559 3.128830 21 H 2.260412 1.095973 2.169874 3.464497 3.759753 22 H 2.084578 2.508086 2.948771 3.060987 3.928027 23 H 3.263040 3.309277 2.771942 2.158603 3.551114 6 7 8 9 10 6 C 0.000000 7 C 2.619710 0.000000 8 C 2.966038 1.509645 0.000000 9 C 2.406280 4.141437 3.703180 0.000000 10 O 2.408976 4.388494 4.406181 1.392719 0.000000 11 C 1.537234 3.780678 4.197429 2.274174 1.404100 12 O 2.543228 4.561518 5.231245 3.387121 2.221965 13 H 1.102415 2.849689 3.382269 3.381849 3.385941 14 H 2.303273 3.494762 2.745343 2.334909 3.399468 15 O 3.599066 4.995365 4.302983 1.222630 2.220114 16 H 2.199588 2.229329 3.498364 4.167915 3.701506 17 H 3.151317 1.113682 2.254157 5.021115 5.237722 18 H 3.369060 2.211855 1.119512 4.193391 5.051963 19 H 3.445174 3.521701 2.268584 2.526358 3.720514 20 H 3.741311 3.849088 3.364651 2.586526 2.943617 21 H 3.241135 3.317275 3.918365 3.567828 2.935875 22 H 3.550236 1.142603 2.096179 4.803925 4.947353 23 H 4.006465 2.136488 1.132598 4.460070 5.166959 11 12 13 14 15 11 C 0.000000 12 O 1.219864 0.000000 13 H 2.296212 2.991332 0.000000 14 H 3.375499 4.548447 2.666732 0.000000 15 O 3.399962 4.415679 4.574487 3.046631 0.000000 16 H 2.620637 2.849720 2.348274 4.288036 5.245958 17 H 4.421261 5.081763 2.977824 4.021138 5.950718 18 H 4.777442 5.842858 3.514597 2.581089 4.790003 19 H 4.212553 5.404732 4.212804 2.209803 2.537513 20 H 3.723458 4.615990 4.798401 3.940547 2.483713 21 H 2.856008 3.171365 4.109322 4.820484 4.188840 22 H 4.455773 5.120211 3.889662 4.474549 5.523427 23 H 5.100337 6.096152 4.476864 3.724248 4.846350 16 17 18 19 20 16 H 0.000000 17 H 2.522135 0.000000 18 H 4.171294 2.499541 0.000000 19 H 4.828253 4.405780 2.602407 0.000000 20 H 4.374204 4.959516 4.297191 2.482145 0.000000 21 H 2.592226 4.229708 4.957189 4.342511 2.601689 22 H 2.646451 1.756197 2.955450 4.027579 3.874410 23 H 4.223414 2.828364 1.798057 2.628236 3.464425 21 22 23 21 H 0.000000 22 H 3.175606 0.000000 23 H 4.241428 2.127073 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 0.877093 -1.393662 0.218278 2 6 0 0.389929 -0.576114 1.369949 3 6 0 0.552686 0.758473 1.222382 4 6 0 1.132711 1.200293 -0.100876 5 6 0 0.010093 0.676960 -1.117970 6 6 0 -0.124768 -0.822258 -1.013377 7 6 0 2.304678 -0.994919 -0.048565 8 6 0 2.446119 0.483615 -0.318673 9 6 0 -1.182441 1.223270 -0.315291 10 8 0 -1.912569 0.181410 0.251370 11 6 0 -1.467729 -1.032852 -0.295607 12 8 0 -2.141973 -2.011779 -0.021443 13 1 0 0.156034 -1.471761 -1.858726 14 1 0 0.409056 1.177842 -2.023177 15 8 0 -1.410061 2.340303 0.126581 16 1 0 0.660277 -2.479255 0.201634 17 1 0 2.885713 -1.695867 -0.689938 18 1 0 2.853850 0.718957 -1.334387 19 1 0 1.098608 2.307469 -0.253519 20 1 0 0.131688 1.520077 1.892669 21 1 0 -0.115224 -1.049128 2.219794 22 1 0 2.803239 -1.130141 0.970598 23 1 0 3.203365 0.885503 0.421492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3287619 1.0092137 0.7268247 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 482.5753414032 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=895364. SCF Done: E(RAM1) = -0.896010869954E-01 A.U. after 13 cycles Convg = 0.2576D-08 -V/T = 0.9981 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 0.024422388 -0.020070041 -0.046873005 2 6 0.003113587 0.006861284 0.013204648 3 6 -0.001754412 0.006494546 0.016770908 4 6 -0.020048714 0.009201580 -0.006956647 5 6 0.018606810 0.017748073 0.033524114 6 6 -0.023319405 0.030831963 0.035050636 7 6 -0.010801624 0.016614704 0.023643405 8 6 0.014952459 -0.008798265 0.003027721 9 6 0.001139221 -0.009918352 -0.012332454 10 8 -0.003482300 -0.010374675 -0.019180014 11 6 0.002958235 -0.014283485 -0.002272176 12 8 0.000503164 -0.003596953 -0.000006224 13 1 0.004302625 -0.002610681 -0.013842732 14 1 -0.010387131 -0.005205035 -0.025354024 15 8 0.002846983 -0.004580449 -0.014225273 16 1 -0.003176333 0.006338157 0.008928126 17 1 0.005437032 -0.006984757 -0.011568772 18 1 -0.003922674 -0.000733275 -0.002262846 19 1 0.001900533 0.000343409 0.014821640 20 1 -0.000724471 0.000441258 0.007426412 21 1 -0.000404596 -0.001144381 0.001942975 22 1 -0.004026936 -0.004164793 0.001149850 23 1 0.001865559 -0.002409833 -0.004616270 ------------------------------------------------------------------- Cartesian Forces: Max 0.046873005 RMS 0.013709648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012671354 RMS 0.002386965 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00431 0.00418 0.01138 0.02079 0.02425 Eigenvalues --- 0.02458 0.02971 0.03057 0.03276 0.03301 Eigenvalues --- 0.03505 0.03628 0.03743 0.03826 0.04171 Eigenvalues --- 0.04254 0.04448 0.04666 0.04811 0.05137 Eigenvalues --- 0.05322 0.05515 0.05778 0.06414 0.06631 Eigenvalues --- 0.06709 0.06854 0.07164 0.07460 0.07766 Eigenvalues --- 0.07905 0.08569 0.08734 0.08995 0.09634 Eigenvalues --- 0.10567 0.11565 0.11874 0.12263 0.13296 Eigenvalues --- 0.16332 0.18918 0.20580 0.22203 0.23393 Eigenvalues --- 0.24911 0.25149 0.26150 0.26601 0.27591 Eigenvalues --- 0.28705 0.31034 0.33706 0.33715 0.34351 Eigenvalues --- 0.34799 0.36336 0.37229 0.37313 0.41357 Eigenvalues --- 0.70986 0.84074 1.012451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D95 D97 D96 D106 D135 1 0.44398 0.42158 0.41796 -0.38822 -0.12965 D89 D174 D136 D137 D29 1 0.11965 -0.11361 -0.11145 -0.10615 0.09909 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01715 0.00115 0.00135 -0.00431 2 R2 0.13874 -0.06568 0.00808 0.00418 3 R3 0.01557 -0.00509 -0.03556 0.01138 4 R4 -0.08730 -0.00288 0.00452 0.02079 5 R5 0.06003 -0.07051 0.00534 0.02425 6 R6 -0.00182 -0.00212 -0.00058 0.02458 7 R7 0.03090 -0.00111 -0.00113 0.02971 8 R8 -0.09475 -0.02005 -0.00029 0.03057 9 R9 -0.07727 -0.01762 0.00084 0.03276 10 R10 0.00091 0.00065 -0.00046 0.03301 11 R11 -0.01726 0.01053 -0.00052 0.03505 12 R12 -0.10035 -0.01850 -0.00229 0.03628 13 R13 -0.10865 -0.01556 0.00116 0.03743 14 R14 -0.08768 -0.04586 -0.00060 0.03826 15 R15 0.00359 0.00026 0.00028 0.04171 16 R16 0.10849 -0.07448 0.00062 0.04254 17 R17 -0.00058 -0.00354 0.00009 0.04448 18 R18 -0.10427 -0.00574 0.00024 0.04666 19 R19 0.00483 -0.08737 0.00059 0.04811 20 R20 -0.11254 0.00027 -0.00254 0.05137 21 R21 0.00006 -0.00016 -0.00103 0.05322 22 R22 0.13078 -0.00153 0.00059 0.05515 23 R23 -0.22769 0.02590 -0.00004 0.05778 24 R24 -0.01314 0.00251 -0.00220 0.06414 25 R25 -0.24922 0.03582 0.00186 0.06631 26 R26 -0.01346 -0.00273 -0.00366 0.06709 27 R27 -0.00566 0.00008 -0.00101 0.06854 28 R28 -0.01073 0.00286 0.00016 0.07164 29 R29 -0.02440 -0.00453 -0.00014 0.07460 30 R30 0.21075 0.01983 0.00167 0.07766 31 R31 -0.01216 0.00380 0.00057 0.07905 32 R32 -0.01196 -0.00155 -0.00023 0.08569 33 R33 0.01145 0.00138 -0.00247 0.08734 34 R34 0.00438 0.00263 -0.00128 0.08995 35 R35 -0.04553 -0.02410 0.00146 0.09634 36 R36 -0.04702 -0.01569 0.00161 0.10567 37 R37 0.00934 -0.00608 -0.00134 0.11565 38 R38 -0.00081 -0.00180 0.00052 0.11874 39 R39 -0.08003 -0.00860 0.00134 0.12263 40 R40 -0.04644 -0.05779 -0.00072 0.13296 41 R41 -0.15207 0.02712 -0.00136 0.16332 42 A1 -0.02259 -0.00321 0.00101 0.18918 43 A2 0.01427 0.00862 -0.00116 0.20580 44 A3 -0.03089 0.00583 -0.00048 0.22203 45 A4 -0.01100 -0.00313 0.00037 0.23393 46 A5 -0.00099 -0.00612 -0.00081 0.24911 47 A6 -0.00237 -0.00452 0.00030 0.25149 48 A7 -0.05408 0.00534 -0.00074 0.26150 49 A8 0.00579 -0.00697 0.00216 0.26601 50 A9 0.01539 0.00504 -0.00025 0.27591 51 A10 -0.04918 0.01081 -0.00061 0.28705 52 A11 0.02022 -0.01347 -0.00193 0.31034 53 A12 0.00601 -0.01240 0.00155 0.33706 54 A13 -0.00097 -0.00276 -0.00099 0.33715 55 A14 0.00444 0.00471 -0.00148 0.34351 56 A15 -0.00012 0.00271 0.00658 0.34799 57 A16 -0.00597 0.00077 -0.00160 0.36336 58 A17 0.00155 -0.00040 -0.00009 0.37229 59 A18 0.01535 -0.01129 -0.00069 0.37313 60 A19 0.01730 -0.00956 -0.00239 0.41357 61 A20 0.01547 -0.00425 -0.00145 0.70986 62 A21 0.00958 0.00076 -0.01315 0.84074 63 A22 0.01825 -0.00001 -0.00844 1.01245 64 A23 -0.01454 -0.00196 0.000001000.00000 65 A24 0.01039 0.00106 0.000001000.00000 66 A25 0.00390 0.00665 0.000001000.00000 67 A26 0.02091 0.00254 0.000001000.00000 68 A27 0.01379 0.00231 0.000001000.00000 69 A28 -0.02426 -0.00114 0.000001000.00000 70 A29 0.01488 -0.02871 0.000001000.00000 71 A30 -0.02527 0.01432 0.000001000.00000 72 A31 0.01220 -0.00837 0.000001000.00000 73 A32 0.03796 0.03505 0.000001000.00000 74 A33 -0.04222 0.01309 0.000001000.00000 75 A34 -0.01436 -0.00176 0.000001000.00000 76 A35 -0.00767 0.03099 0.000001000.00000 77 A36 0.02370 0.03449 0.000001000.00000 78 A37 -0.00096 0.04242 0.000001000.00000 79 A38 -0.02614 0.00856 0.000001000.00000 80 A39 -0.03241 0.01863 0.000001000.00000 81 A40 -0.03755 0.02385 0.000001000.00000 82 A41 -0.01252 -0.00893 0.000001000.00000 83 A42 -0.01883 -0.00037 0.000001000.00000 84 A43 -0.01431 -0.00045 0.000001000.00000 85 A44 0.02649 0.00530 0.000001000.00000 86 A45 0.03931 -0.00297 0.000001000.00000 87 A46 -0.03592 0.01185 0.000001000.00000 88 A47 0.01564 -0.00490 0.000001000.00000 89 A48 0.02037 0.01017 0.000001000.00000 90 A49 0.02268 -0.01707 0.000001000.00000 91 A50 0.04042 -0.00351 0.000001000.00000 92 A51 -0.01898 -0.01989 0.000001000.00000 93 A52 -0.09729 0.02279 0.000001000.00000 94 A53 -0.08508 -0.03289 0.000001000.00000 95 A54 0.07797 -0.01547 0.000001000.00000 96 A55 -0.06071 0.01305 0.000001000.00000 97 A56 0.01648 0.01809 0.000001000.00000 98 A57 0.12185 0.04506 0.000001000.00000 99 A58 -0.01010 0.00745 0.000001000.00000 100 A59 -0.01739 0.00375 0.000001000.00000 101 A60 0.10303 -0.00463 0.000001000.00000 102 A61 -0.20303 0.00440 0.000001000.00000 103 A62 -0.05147 -0.01937 0.000001000.00000 104 A63 0.00491 0.00304 0.000001000.00000 105 A64 0.06786 -0.01726 0.000001000.00000 106 A65 0.01540 0.00428 0.000001000.00000 107 A66 0.00406 -0.00073 0.000001000.00000 108 A67 0.01355 0.00696 0.000001000.00000 109 A68 0.01085 -0.00100 0.000001000.00000 110 A69 0.00306 0.00289 0.000001000.00000 111 A70 0.04394 -0.01727 0.000001000.00000 112 A71 0.07301 -0.01644 0.000001000.00000 113 A72 0.00418 -0.01291 0.000001000.00000 114 A73 0.00487 0.00307 0.000001000.00000 115 A74 -0.01604 0.00140 0.000001000.00000 116 A75 0.01420 0.00609 0.000001000.00000 117 A76 0.01147 0.00061 0.000001000.00000 118 A77 0.01235 0.00078 0.000001000.00000 119 A78 -0.00166 0.00252 0.000001000.00000 120 A79 -0.00541 0.00042 0.000001000.00000 121 A80 -0.02369 0.00416 0.000001000.00000 122 A81 0.06480 -0.01880 0.000001000.00000 123 A82 -0.02411 0.01067 0.000001000.00000 124 A83 0.00321 -0.00173 0.000001000.00000 125 A84 -0.00674 -0.00657 0.000001000.00000 126 A85 0.00739 0.00722 0.000001000.00000 127 A86 0.01573 0.00523 0.000001000.00000 128 A87 0.01486 0.00793 0.000001000.00000 129 A88 0.01893 0.00936 0.000001000.00000 130 A89 -0.01017 0.01579 0.000001000.00000 131 A90 -0.04833 -0.01607 0.000001000.00000 132 A91 -0.00733 0.01114 0.000001000.00000 133 A92 -0.03328 -0.00733 0.000001000.00000 134 A93 0.15523 0.01446 0.000001000.00000 135 D1 -0.04049 0.00608 0.000001000.00000 136 D2 -0.05402 0.00912 0.000001000.00000 137 D3 -0.03321 -0.00078 0.000001000.00000 138 D4 -0.04638 0.00097 0.000001000.00000 139 D5 -0.05991 0.00401 0.000001000.00000 140 D6 -0.03909 -0.00590 0.000001000.00000 141 D7 -0.04632 -0.00265 0.000001000.00000 142 D8 -0.05985 0.00039 0.000001000.00000 143 D9 -0.03903 -0.00952 0.000001000.00000 144 D10 -0.01838 0.01492 0.000001000.00000 145 D11 -0.03191 0.01796 0.000001000.00000 146 D12 -0.01110 0.00805 0.000001000.00000 147 D13 0.02895 -0.00231 0.000001000.00000 148 D14 0.02407 -0.00826 0.000001000.00000 149 D15 0.00784 -0.00850 0.000001000.00000 150 D16 0.06084 0.03947 0.000001000.00000 151 D17 -0.09049 0.09168 0.000001000.00000 152 D18 -0.04416 0.06511 0.000001000.00000 153 D19 0.04543 0.04296 0.000001000.00000 154 D20 0.04125 0.03721 0.000001000.00000 155 D21 -0.11007 0.08942 0.000001000.00000 156 D22 -0.06375 0.06285 0.000001000.00000 157 D23 0.02585 0.04070 0.000001000.00000 158 D24 0.06326 0.04366 0.000001000.00000 159 D25 -0.08806 0.09588 0.000001000.00000 160 D26 -0.04174 0.06930 0.000001000.00000 161 D27 0.04785 0.04716 0.000001000.00000 162 D28 0.03573 0.04687 0.000001000.00000 163 D29 -0.11560 0.09909 0.000001000.00000 164 D30 -0.06927 0.07251 0.000001000.00000 165 D31 0.02032 0.05037 0.000001000.00000 166 D32 0.04727 0.03022 0.000001000.00000 167 D33 -0.10405 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0.000001000.00000 237 D103 0.03983 -0.00272 0.000001000.00000 238 D104 0.02343 0.00630 0.000001000.00000 239 D105 -0.00820 0.00299 0.000001000.00000 240 D106 0.19724 -0.38822 0.000001000.00000 241 D107 -0.00306 0.01322 0.000001000.00000 242 D108 -0.01265 0.00863 0.000001000.00000 243 D109 -0.02664 0.02309 0.000001000.00000 244 D110 0.04900 0.00122 0.000001000.00000 245 D111 0.01108 -0.00867 0.000001000.00000 246 D112 -0.00291 0.00578 0.000001000.00000 247 D113 0.07272 -0.01609 0.000001000.00000 248 D114 -0.07660 -0.00998 0.000001000.00000 249 D115 -0.09060 0.00448 0.000001000.00000 250 D116 -0.01496 -0.01739 0.000001000.00000 251 D117 -0.01089 -0.00228 0.000001000.00000 252 D118 -0.02204 0.00493 0.000001000.00000 253 D119 0.05120 -0.04147 0.000001000.00000 254 D120 -0.02863 0.01174 0.000001000.00000 255 D121 -0.01024 0.00005 0.000001000.00000 256 D122 0.07163 0.00264 0.000001000.00000 257 D123 0.06048 0.00985 0.000001000.00000 258 D124 0.13371 -0.03655 0.000001000.00000 259 D125 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0.000001000.00000 282 D148 -0.02083 -0.00001 0.000001000.00000 283 D149 0.00949 -0.02280 0.000001000.00000 284 D150 0.01715 -0.01414 0.000001000.00000 285 D151 0.01165 0.00081 0.000001000.00000 286 D152 -0.05323 0.02303 0.000001000.00000 287 D153 -0.02001 0.01313 0.000001000.00000 288 D154 0.01352 -0.00140 0.000001000.00000 289 D155 -0.05137 0.02082 0.000001000.00000 290 D156 -0.01814 0.01092 0.000001000.00000 291 D157 0.02411 -0.00462 0.000001000.00000 292 D158 0.01233 0.01194 0.000001000.00000 293 D159 0.01922 -0.01057 0.000001000.00000 294 D160 0.00745 0.00599 0.000001000.00000 295 D161 0.00300 -0.01081 0.000001000.00000 296 D162 -0.00877 0.00575 0.000001000.00000 297 D163 -0.02937 -0.00110 0.000001000.00000 298 D164 -0.00072 -0.00401 0.000001000.00000 299 D165 -0.00984 -0.02057 0.000001000.00000 300 D166 0.01881 -0.02348 0.000001000.00000 301 D167 -0.02927 0.00889 0.000001000.00000 302 D168 -0.00062 0.00598 0.000001000.00000 303 D169 0.00400 0.00043 0.000001000.00000 304 D170 0.07723 -0.04597 0.000001000.00000 305 D171 0.00051 -0.00157 0.000001000.00000 306 D172 -0.04268 0.00974 0.000001000.00000 307 D173 -0.20777 -0.05831 0.000001000.00000 308 D174 -0.09646 -0.11361 0.000001000.00000 309 D175 -0.07982 -0.09011 0.000001000.00000 RFO step: Lambda0=3.887267547D-04 Lambda=-3.25536762D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.01289364 RMS(Int)= 0.00153817 Iteration 2 RMS(Cart)= 0.00042018 RMS(Int)= 0.00049416 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00049415 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82327 0.00238 0.00000 0.01612 0.01657 2.83983 R2 3.18866 -0.01267 0.00000 -0.14291 -0.14372 3.04494 R3 2.84603 0.00145 0.00000 0.00865 0.00919 2.85522 R4 4.58719 -0.00547 0.00000 -0.03320 -0.03364 4.55356 R5 4.15739 -0.00430 0.00000 -0.03978 -0.03984 4.11755 R6 2.09223 0.00202 0.00000 0.00768 0.00768 2.09991 R7 2.55595 -0.00166 0.00000 -0.00330 -0.00372 2.55223 R8 5.04474 0.00409 0.00000 0.05916 0.05947 5.10421 R9 4.79320 0.00344 0.00000 0.03792 0.03778 4.83097 R10 2.07109 -0.00084 0.00000 -0.00209 -0.00209 2.06900 R11 2.85508 0.00072 0.00000 0.00812 0.00735 2.86243 R12 4.46837 0.00276 0.00000 0.03923 0.03925 4.50762 R13 5.12438 0.00568 0.00000 0.07425 0.07409 5.19847 R14 5.19429 0.00305 0.00000 0.05960 0.06033 5.25462 R15 2.07575 -0.00121 0.00000 -0.00268 -0.00258 2.07317 R16 3.02865 -0.00455 0.00000 -0.05544 -0.05593 2.97273 R17 2.85724 0.00042 0.00000 0.00490 0.00444 2.86168 R18 4.39394 -0.00097 0.00000 0.01020 0.00992 4.40386 R19 3.88173 0.00140 0.00000 0.03923 0.03961 3.92135 R20 5.28348 0.00055 0.00000 0.03298 0.03235 5.31583 R21 2.11303 -0.00013 0.00000 0.00108 0.00121 2.11424 R22 2.85141 0.00292 0.00000 0.01874 0.01926 2.87067 R23 2.90605 -0.00622 0.00000 0.00237 0.00260 2.90866 R24 2.09534 0.00063 0.00000 0.00232 0.00300 2.09835 R25 2.90495 -0.00875 0.00000 0.00740 0.00833 2.91328 R26 2.08326 0.00214 0.00000 0.00854 0.00935 2.09261 R27 2.85282 0.00012 0.00000 0.00161 0.00168 2.85450 R28 2.10455 -0.00050 0.00000 -0.00028 -0.00028 2.10428 R29 2.15921 -0.00242 0.00000 -0.00919 -0.00930 2.14991 R30 4.03738 -0.00003 0.00000 0.00516 0.00535 4.04272 R31 2.11557 -0.00042 0.00000 -0.00014 -0.00014 2.11543 R32 2.14030 -0.00216 0.00000 -0.00855 -0.00850 2.13180 R33 2.63186 -0.00206 0.00000 -0.00088 -0.00133 2.63052 R34 2.31044 -0.00264 0.00000 -0.00324 -0.00227 2.30817 R35 4.77412 0.00284 0.00000 0.04709 0.04704 4.82117 R36 4.88783 0.00384 0.00000 0.04747 0.04727 4.93509 R37 2.65337 -0.00218 0.00000 -0.00616 -0.00657 2.64680 R38 2.30521 -0.00163 0.00000 -0.00091 -0.00091 2.30430 R39 4.79521 0.00532 0.00000 0.06947 0.06869 4.86389 R40 4.69354 0.00572 0.00000 0.07810 0.07855 4.77209 R41 3.93928 0.00173 0.00000 0.02556 0.02571 3.96499 A1 1.75560 0.00100 0.00000 0.02300 0.02300 1.77861 A2 1.87632 -0.00160 0.00000 -0.01272 -0.01308 1.86324 A3 2.26571 0.00177 0.00000 0.02445 0.02379 2.28950 A4 2.07635 -0.00037 0.00000 -0.01452 -0.01523 2.06112 A5 1.92178 0.00283 0.00000 0.01556 0.01567 1.93745 A6 1.77705 0.00083 0.00000 0.01760 0.01770 1.79475 A7 2.56582 0.00110 0.00000 0.02193 0.02178 2.58760 A8 1.72420 0.00204 0.00000 0.01298 0.01322 1.73742 A9 2.02926 -0.00158 0.00000 -0.01650 -0.01697 2.01229 A10 1.03423 -0.00138 0.00000 0.00103 0.00040 1.03463 A11 1.52417 0.00091 0.00000 0.00614 0.00638 1.53055 A12 1.45737 0.00043 0.00000 0.01471 0.01531 1.47268 A13 2.00051 -0.00050 0.00000 -0.00752 -0.00772 1.99279 A14 1.68457 -0.00398 0.00000 -0.03332 -0.03334 1.65122 A15 2.10815 -0.00020 0.00000 -0.00084 -0.00062 2.10753 A16 1.76620 0.00018 0.00000 0.00481 0.00458 1.77079 A17 2.17235 0.00062 0.00000 0.00769 0.00762 2.17997 A18 1.62066 0.00156 0.00000 0.01277 0.01275 1.63341 A19 1.66483 0.00139 0.00000 0.00643 0.00647 1.67130 A20 2.01563 -0.00016 0.00000 -0.00542 -0.00559 2.01004 A21 1.74833 -0.00098 0.00000 -0.00865 -0.00851 1.73982 A22 2.12399 -0.00201 0.00000 -0.01425 -0.01371 2.11028 A23 2.17906 0.00052 0.00000 0.00692 0.00722 2.18628 A24 1.66858 -0.00228 0.00000 -0.01727 -0.01731 1.65127 A25 2.07013 -0.00055 0.00000 -0.00309 -0.00324 2.06689 A26 0.83732 -0.00181 0.00000 -0.01225 -0.01187 0.82545 A27 1.58842 0.00144 0.00000 0.01098 0.01094 1.59935 A28 1.76341 -0.00062 0.00000 0.00392 0.00405 1.76745 A29 1.89762 -0.00041 0.00000 0.00187 0.00263 1.90025 A30 2.32018 -0.00093 0.00000 -0.00685 -0.00741 2.31277 A31 1.97949 -0.00025 0.00000 -0.00397 -0.00423 1.97526 A32 1.94150 0.00068 0.00000 -0.01007 -0.00963 1.93187 A33 1.10149 -0.00232 0.00000 -0.00705 -0.00713 1.09436 A34 1.78782 0.00206 0.00000 0.02617 0.02604 1.81387 A35 2.59890 -0.00086 0.00000 -0.00840 -0.00793 2.59097 A36 1.73761 0.00119 0.00000 0.00098 0.00092 1.73853 A37 3.04163 -0.00163 0.00000 -0.01580 -0.01571 3.02592 A38 2.06709 -0.00117 0.00000 -0.01430 -0.01527 2.05182 A39 1.11858 -0.00239 0.00000 -0.01764 -0.01824 1.10034 A40 1.32863 -0.00251 0.00000 -0.01935 -0.01982 1.30881 A41 1.44277 0.00172 0.00000 0.02207 0.02278 1.46555 A42 1.92096 0.00004 0.00000 -0.00111 -0.00139 1.91958 A43 1.82088 -0.00073 0.00000 -0.00246 -0.00248 1.81840 A44 2.13836 -0.00080 0.00000 -0.01277 -0.01446 2.12390 A45 2.14678 -0.00268 0.00000 -0.03610 -0.03830 2.10848 A46 1.91133 0.00032 0.00000 0.00906 0.00886 1.92020 A47 1.81993 -0.00044 0.00000 -0.00789 -0.00856 1.81137 A48 2.10536 -0.00296 0.00000 -0.02768 -0.02953 2.07583 A49 2.09423 -0.00323 0.00000 -0.03746 -0.04007 2.05416 A50 1.96039 -0.00084 0.00000 -0.00969 -0.00962 1.95078 A51 2.01522 -0.00077 0.00000 -0.01121 -0.01213 2.00310 A52 1.79695 0.00146 0.00000 0.01629 0.01624 1.81319 A53 2.20529 -0.00038 0.00000 0.00419 0.00392 2.20921 A54 2.05387 -0.00130 0.00000 -0.01546 -0.01599 2.03788 A55 1.80762 0.00127 0.00000 0.01569 0.01573 1.82335 A56 1.78396 0.00130 0.00000 0.01833 0.01864 1.80260 A57 2.05016 0.00036 0.00000 -0.00219 -0.00273 2.04742 A58 1.29156 0.00191 0.00000 0.02050 0.02055 1.31211 A59 1.93593 -0.00033 0.00000 -0.00438 -0.00518 1.93074 A60 1.92561 -0.00002 0.00000 -0.00361 -0.00345 1.92217 A61 1.89489 -0.00002 0.00000 0.00455 0.00480 1.89969 A62 1.98487 -0.00112 0.00000 -0.00864 -0.00837 1.97650 A63 1.84920 0.00060 0.00000 0.00667 0.00661 1.85581 A64 1.26668 -0.00155 0.00000 -0.02275 -0.02290 1.24378 A65 0.93466 -0.00057 0.00000 -0.00888 -0.00901 0.92565 A66 2.06812 0.00149 0.00000 0.01216 0.01197 2.08008 A67 0.94781 -0.00067 0.00000 -0.00689 -0.00701 0.94080 A68 1.93174 0.00012 0.00000 0.00254 0.00289 1.93462 A69 2.28840 0.00094 0.00000 -0.00073 -0.00168 2.28672 A70 1.00634 -0.00088 0.00000 -0.01527 -0.01561 0.99074 A71 1.66327 -0.00229 0.00000 -0.02896 -0.02909 1.63418 A72 2.02508 -0.00079 0.00000 -0.00005 0.00057 2.02565 A73 2.47258 0.00127 0.00000 0.00847 0.00834 2.48092 A74 1.57567 0.00223 0.00000 0.02051 0.02066 1.59632 A75 1.01355 -0.00109 0.00000 -0.01215 -0.01226 1.00129 A76 1.50134 -0.00137 0.00000 -0.01517 -0.01516 1.48618 A77 1.60631 -0.00066 0.00000 -0.00906 -0.00929 1.59702 A78 1.89900 -0.00022 0.00000 0.00038 0.00015 1.89916 A79 1.93062 0.00116 0.00000 0.00968 0.00972 1.94034 A80 1.94663 0.00148 0.00000 0.01789 0.01764 1.96427 A81 1.20479 -0.00250 0.00000 -0.03249 -0.03244 1.17235 A82 1.98420 0.00199 0.00000 0.02065 0.02031 2.00450 A83 1.91792 0.00089 0.00000 0.00369 0.00414 1.92206 A84 2.34304 -0.00080 0.00000 -0.00806 -0.00808 2.33496 A85 2.01676 -0.00011 0.00000 0.00393 0.00348 2.02024 A86 0.85836 -0.00068 0.00000 -0.01106 -0.01113 0.84723 A87 0.87454 -0.00068 0.00000 -0.00898 -0.00905 0.86549 A88 1.03393 -0.00165 0.00000 -0.01896 -0.01886 1.01506 A89 1.66688 0.00350 0.00000 0.02518 0.02545 1.69233 A90 1.68962 0.00299 0.00000 0.05210 0.05330 1.74292 A91 1.70267 0.00536 0.00000 0.03630 0.03666 1.73934 A92 1.78132 0.00341 0.00000 0.05065 0.05170 1.83302 A93 1.86841 0.00100 0.00000 0.00697 0.00706 1.87547 D1 -1.08291 -0.00032 0.00000 0.00698 0.00673 -1.07618 D2 0.29332 -0.00095 0.00000 0.00250 0.00222 0.29553 D3 1.99093 -0.00159 0.00000 -0.00310 -0.00330 1.98763 D4 0.92764 0.00267 0.00000 0.02973 0.02937 0.95702 D5 2.30387 0.00205 0.00000 0.02525 0.02486 2.32873 D6 -2.28170 0.00141 0.00000 0.01966 0.01935 -2.26235 D7 -1.13416 -0.00008 0.00000 0.00439 0.00427 -1.12989 D8 0.24207 -0.00070 0.00000 -0.00008 -0.00024 0.24183 D9 1.93968 -0.00134 0.00000 -0.00568 -0.00575 1.93393 D10 -3.00234 -0.00183 0.00000 -0.02364 -0.02347 -3.02581 D11 -1.62611 -0.00246 0.00000 -0.02811 -0.02799 -1.65409 D12 0.07151 -0.00310 0.00000 -0.03371 -0.03350 0.03801 D13 0.97165 0.00063 0.00000 -0.00149 -0.00125 0.97040 D14 -1.00447 0.00094 0.00000 -0.00381 -0.00372 -1.00819 D15 3.11581 0.00090 0.00000 -0.00241 -0.00226 3.11355 D16 -0.99319 -0.00223 0.00000 -0.03457 -0.03424 -1.02743 D17 2.86859 0.00176 0.00000 0.01488 0.01504 2.88364 D18 0.94022 -0.00033 0.00000 -0.01179 -0.01147 0.92875 D19 -0.44773 -0.00370 0.00000 -0.04924 -0.04914 -0.49687 D20 0.90404 -0.00057 0.00000 -0.00708 -0.00692 0.89712 D21 -1.51736 0.00342 0.00000 0.04237 0.04236 -1.47500 D22 2.83745 0.00133 0.00000 0.01570 0.01585 2.85331 D23 1.44950 -0.00204 0.00000 -0.02175 -0.02182 1.42768 D24 0.61452 0.00072 0.00000 -0.00390 -0.00359 0.61093 D25 -1.80688 0.00471 0.00000 0.04554 0.04569 -1.76118 D26 2.54794 0.00262 0.00000 0.01888 0.01918 2.56712 D27 1.15998 -0.00075 0.00000 -0.01857 -0.01849 1.14149 D28 1.39323 0.00025 0.00000 -0.00452 -0.00498 1.38825 D29 -1.02817 0.00424 0.00000 0.04493 0.04430 -0.98387 D30 -2.95654 0.00215 0.00000 0.01826 0.01779 -2.93875 D31 1.93869 -0.00122 0.00000 -0.01919 -0.01988 1.91881 D32 2.91259 0.00152 0.00000 0.01618 0.01606 2.92865 D33 0.49119 0.00551 0.00000 0.06563 0.06535 0.55654 D34 -1.43718 0.00342 0.00000 0.03896 0.03883 -1.39835 D35 -2.82514 0.00005 0.00000 0.00151 0.00117 -2.82397 D36 -1.26181 -0.00069 0.00000 0.00395 0.00388 -1.25793 D37 2.75105 -0.00272 0.00000 -0.02416 -0.02443 2.72662 D38 -2.20189 -0.00073 0.00000 0.00839 0.00903 -2.19286 D39 1.81097 -0.00276 0.00000 -0.01972 -0.01928 1.79169 D40 2.61478 -0.00067 0.00000 -0.00511 -0.00501 2.60976 D41 0.34445 -0.00270 0.00000 -0.03321 -0.03332 0.31113 D42 0.05031 -0.00121 0.00000 -0.01224 -0.01234 0.03796 D43 1.31312 -0.00302 0.00000 -0.02576 -0.02573 1.28740 D44 1.59866 -0.00329 0.00000 -0.03151 -0.03166 1.56701 D45 2.98339 -0.00239 0.00000 -0.02168 -0.02172 2.96167 D46 -1.19518 0.00229 0.00000 0.01346 0.01337 -1.18182 D47 0.06763 0.00048 0.00000 -0.00006 -0.00002 0.06762 D48 0.35318 0.00021 0.00000 -0.00581 -0.00595 0.34722 D49 1.73790 0.00111 0.00000 0.00401 0.00399 1.74188 D50 -3.02069 0.00015 0.00000 -0.00133 -0.00143 -3.02212 D51 -1.75787 -0.00166 0.00000 -0.01485 -0.01482 -1.77269 D52 -1.47233 -0.00193 0.00000 -0.02060 -0.02075 -1.49308 D53 -0.08761 -0.00103 0.00000 -0.01077 -0.01081 -0.09842 D54 -1.50279 -0.00099 0.00000 -0.00321 -0.00298 -1.50578 D55 2.66094 -0.00053 0.00000 -0.00019 -0.00007 2.66087 D56 1.32628 0.00102 0.00000 0.01220 0.01256 1.33884 D57 -2.68136 -0.00075 0.00000 -0.00747 -0.00755 -2.68892 D58 -2.74494 0.00215 0.00000 0.02362 0.02396 -2.72098 D59 -0.46940 0.00039 0.00000 0.00395 0.00385 -0.46555 D60 1.07741 -0.00062 0.00000 -0.01336 -0.01288 1.06453 D61 -0.96670 -0.00093 0.00000 -0.00463 -0.00500 -0.97170 D62 1.19232 -0.00040 0.00000 -0.00748 -0.00750 1.18482 D63 2.97767 0.00132 0.00000 0.01728 0.01762 2.99529 D64 -0.22492 0.00067 0.00000 -0.00323 -0.00299 -0.22790 D65 -2.26903 0.00036 0.00000 0.00550 0.00489 -2.26414 D66 -0.11001 0.00088 0.00000 0.00264 0.00239 -0.10762 D67 1.67534 0.00261 0.00000 0.02741 0.02751 1.70285 D68 -1.86945 0.00035 0.00000 -0.00583 -0.00554 -1.87499 D69 2.36963 0.00004 0.00000 0.00290 0.00233 2.37196 D70 -1.75455 0.00057 0.00000 0.00004 -0.00016 -1.75471 D71 0.03081 0.00229 0.00000 0.02481 0.02496 0.05576 D72 -1.41320 -0.00044 0.00000 -0.00350 -0.00364 -1.41684 D73 -2.50011 -0.00036 0.00000 0.00056 0.00069 -2.49942 D74 1.35457 0.00013 0.00000 0.00428 0.00415 1.35872 D75 2.49465 0.00035 0.00000 0.00506 0.00482 2.49946 D76 -2.85381 -0.00042 0.00000 0.00122 0.00084 -2.85297 D77 -2.37994 -0.00058 0.00000 -0.00162 -0.00138 -2.38132 D78 -2.37465 0.00018 0.00000 -0.00171 -0.00167 -2.37632 D79 -1.05934 0.00026 0.00000 0.00247 0.00228 -1.05705 D80 0.95233 -0.00026 0.00000 0.00263 0.00354 0.95586 D81 -2.17126 -0.00012 0.00000 -0.00460 -0.00527 -2.17653 D82 -3.10546 0.00007 0.00000 -0.00333 -0.00356 -3.10902 D83 0.83505 0.00097 0.00000 -0.00059 -0.00035 0.83470 D84 3.05057 -0.00075 0.00000 -0.01791 -0.01761 3.03296 D85 -1.21329 -0.00005 0.00000 -0.00929 -0.00883 -1.22212 D86 -1.09183 0.00159 0.00000 -0.00115 -0.00167 -1.09350 D87 1.12370 -0.00014 0.00000 -0.01846 -0.01894 1.10475 D88 -3.14017 0.00057 0.00000 -0.00985 -0.01016 3.13286 D89 -0.68730 -0.00052 0.00000 -0.02214 -0.02333 -0.71063 D90 1.52823 -0.00224 0.00000 -0.03946 -0.04060 1.48763 D91 -2.73564 -0.00154 0.00000 -0.03084 -0.03181 -2.76745 D92 -1.64081 0.00154 0.00000 0.00604 0.00651 -1.63431 D93 0.57471 -0.00019 0.00000 -0.01128 -0.01076 0.56395 D94 2.59404 0.00052 0.00000 -0.00266 -0.00198 2.59206 D95 -0.93025 0.00002 0.00000 -0.09287 -0.09241 -1.02266 D96 1.28528 -0.00170 0.00000 -0.11019 -0.10968 1.17560 D97 -2.97858 -0.00100 0.00000 -0.10157 -0.10089 -3.07948 D98 3.12766 -0.00091 0.00000 -0.01778 -0.01776 3.10990 D99 -0.94000 -0.00263 0.00000 -0.03510 -0.03503 -0.97503 D100 1.07933 -0.00192 0.00000 -0.02648 -0.02624 1.05308 D101 0.98981 -0.00024 0.00000 0.00719 0.00836 0.99817 D102 2.16739 0.00106 0.00000 0.02001 0.02152 2.18891 D103 2.09601 -0.00123 0.00000 -0.01596 -0.01668 2.07933 D104 -3.00960 0.00007 0.00000 -0.00314 -0.00352 -3.01312 D105 2.36510 0.00008 0.00000 0.00178 0.00153 2.36663 D106 2.19617 0.00156 0.00000 0.09648 0.09587 2.29204 D107 2.92038 0.00038 0.00000 -0.00112 -0.00202 2.91835 D108 0.07148 -0.00060 0.00000 0.00035 0.00021 0.07168 D109 1.87857 0.00531 0.00000 0.04066 0.04064 1.91921 D110 -1.98571 -0.00341 0.00000 -0.05673 -0.05638 -2.04209 D111 -1.69935 -0.00421 0.00000 -0.02634 -0.02669 -1.72604 D112 0.10774 0.00170 0.00000 0.01397 0.01374 0.12148 D113 2.52665 -0.00702 0.00000 -0.08341 -0.08328 2.44337 D114 2.03479 0.00296 0.00000 0.06169 0.06184 2.09663 D115 -2.44131 0.00887 0.00000 0.10200 0.10227 -2.33903 D116 -0.02240 0.00014 0.00000 0.00461 0.00525 -0.01715 D117 1.46166 0.00039 0.00000 0.00092 0.00081 1.46247 D118 0.04007 -0.00103 0.00000 -0.00862 -0.00858 0.03149 D119 2.87075 -0.00013 0.00000 -0.00151 -0.00112 2.86962 D120 2.46407 0.00055 0.00000 0.00246 0.00245 2.46653 D121 1.65111 0.00051 0.00000 0.00265 0.00273 1.65384 D122 -2.27615 -0.00600 0.00000 -0.07741 -0.07653 -2.35268 D123 2.58545 -0.00742 0.00000 -0.08695 -0.08592 2.49953 D124 -0.86706 -0.00652 0.00000 -0.07985 -0.07847 -0.94552 D125 -1.27373 -0.00584 0.00000 -0.07588 -0.07489 -1.34862 D126 -2.08669 -0.00589 0.00000 -0.07569 -0.07461 -2.16130 D127 -1.44826 -0.00097 0.00000 -0.01180 -0.01140 -1.45965 D128 -0.22766 -0.00184 0.00000 -0.01696 -0.01680 -0.24446 D129 3.03488 -0.00162 0.00000 -0.01257 -0.01226 3.02261 D130 2.41032 0.00756 0.00000 0.07992 0.07897 2.48929 D131 -2.65227 0.00669 0.00000 0.07476 0.07357 -2.57870 D132 0.61026 0.00691 0.00000 0.07915 0.07811 0.68837 D133 0.10794 0.00083 0.00000 0.02167 0.02165 0.12958 D134 -2.07457 0.00198 0.00000 0.03673 0.03669 -2.03788 D135 2.51208 -0.00302 0.00000 -0.02701 -0.02692 2.48517 D136 0.32957 -0.00186 0.00000 -0.01195 -0.01187 0.31770 D137 -1.81878 -0.00119 0.00000 -0.00147 -0.00144 -1.82022 D138 2.28190 -0.00004 0.00000 0.01359 0.01360 2.29550 D139 0.14832 0.00139 0.00000 0.01027 0.01027 0.15859 D140 -1.01089 0.00175 0.00000 0.02125 0.02148 -0.98941 D141 0.97151 -0.00029 0.00000 -0.01334 -0.01352 0.95800 D142 -0.18770 0.00008 0.00000 -0.00236 -0.00230 -0.19000 D143 -1.91069 -0.00135 0.00000 -0.01905 -0.01923 -1.92991 D144 -3.06990 -0.00099 0.00000 -0.00807 -0.00801 -3.07791 D145 -0.13866 0.00126 0.00000 0.01012 0.01034 -0.12832 D146 -1.29787 0.00163 0.00000 0.02110 0.02156 -1.27632 D147 -0.69999 0.00131 0.00000 0.00973 0.00959 -0.69040 D148 -1.85921 0.00167 0.00000 0.02071 0.02081 -1.83840 D149 2.60727 0.00122 0.00000 0.02068 0.02110 2.62838 D150 -2.73601 -0.00232 0.00000 -0.01299 -0.01213 -2.74813 D151 0.03332 -0.00084 0.00000 -0.01520 -0.01530 0.01802 D152 -0.77974 0.00242 0.00000 0.02623 0.02629 -0.75345 D153 2.26591 0.00217 0.00000 0.02182 0.02174 2.28765 D154 1.07362 -0.00189 0.00000 -0.02858 -0.02879 1.04483 D155 0.26055 0.00137 0.00000 0.01285 0.01280 0.27336 D156 -2.97698 0.00113 0.00000 0.00843 0.00826 -2.96872 D157 -0.91526 -0.00120 0.00000 -0.01030 -0.01005 -0.92531 D158 -3.06121 -0.00060 0.00000 0.00218 0.00202 -3.05919 D159 -2.89138 -0.00090 0.00000 -0.01262 -0.01251 -2.90389 D160 1.24585 -0.00030 0.00000 -0.00014 -0.00044 1.24541 D161 1.22890 -0.00093 0.00000 -0.01122 -0.01105 1.21785 D162 -0.91705 -0.00033 0.00000 0.00127 0.00102 -0.91603 D163 0.81604 0.00092 0.00000 0.00996 0.00988 0.82592 D164 2.98434 -0.00050 0.00000 -0.01149 -0.01132 2.97302 D165 2.82770 0.00040 0.00000 0.01012 0.01114 2.83884 D166 -1.28718 -0.00103 0.00000 -0.01133 -0.01007 -1.29725 D167 -1.23008 0.00073 0.00000 0.00416 0.00404 -1.22605 D168 0.93822 -0.00070 0.00000 -0.01730 -0.01717 0.92105 D169 -1.92088 -0.00203 0.00000 -0.01489 -0.01472 -1.93560 D170 0.90980 -0.00113 0.00000 -0.00778 -0.00726 0.90254 D171 1.73445 0.00016 0.00000 0.00267 0.00264 1.73708 D172 -1.28620 0.00038 0.00000 0.00706 0.00718 -1.27903 D173 2.17240 0.00122 0.00000 0.02891 0.02877 2.20117 D174 -1.70664 -0.00262 0.00000 -0.01978 -0.01979 -1.72643 D175 0.24568 -0.00080 0.00000 0.00576 0.00569 0.25137 Item Value Threshold Converged? Maximum Force 0.012671 0.000450 NO RMS Force 0.002387 0.000300 NO Maximum Displacement 0.092384 0.001800 NO RMS Displacement 0.013007 0.001200 NO Predicted change in Energy=-1.668333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584079 0.719734 2.527840 2 6 0 -0.933249 2.074220 2.516637 3 6 0 0.416317 2.039169 2.477748 4 6 0 1.022730 0.653262 2.400671 5 6 0 0.423242 0.130489 1.043482 6 6 0 -1.093577 0.103584 1.122103 7 6 0 -0.988127 -0.040284 3.689768 8 6 0 0.511504 -0.170593 3.563909 9 6 0 0.735412 1.383928 0.206486 10 8 0 -0.435229 2.053722 -0.138006 11 6 0 -1.530649 1.239138 0.175452 12 8 0 -2.610685 1.619176 -0.244058 13 1 0 -1.617372 -0.868280 1.036276 14 1 0 1.017466 -0.799188 0.918664 15 8 0 1.775020 2.006190 0.051906 16 1 0 -2.691190 0.670444 2.446015 17 1 0 -1.548087 -0.956630 3.984240 18 1 0 0.856132 -1.231136 3.465833 19 1 0 2.126868 0.665200 2.220479 20 1 0 1.067650 2.904595 2.303468 21 1 0 -1.537987 2.985507 2.465858 22 1 0 -1.139555 0.655094 4.577373 23 1 0 0.966702 0.223922 4.517727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502776 0.000000 3 C 2.396873 1.350581 0.000000 4 C 2.610755 2.420418 1.514734 0.000000 5 C 2.565124 2.790760 2.387515 1.573098 0.000000 6 C 1.611313 2.419470 2.804290 2.532911 1.519093 7 C 1.510915 2.418754 2.786679 2.487231 3.003989 8 C 2.501518 2.867626 2.464114 1.514335 2.539881 9 C 3.348115 2.932189 2.385328 2.330423 1.539196 10 O 3.194701 2.701032 2.750911 3.245276 2.414895 11 C 2.409639 2.556442 3.119502 3.437236 2.408375 12 O 3.089714 3.262253 4.092354 4.596660 3.616443 13 H 2.178912 3.364193 3.829751 3.338682 2.271937 14 H 3.415349 3.822994 3.293690 2.075086 1.110397 15 O 4.366779 3.662547 2.780624 2.813015 2.515707 16 H 1.111224 2.250761 3.395734 3.714236 3.458082 17 H 2.220945 3.423147 3.886285 3.421774 3.703515 18 H 3.261956 3.876627 3.444509 2.171008 2.812330 19 H 3.724053 3.381917 2.209064 1.118809 2.138593 20 H 3.443200 2.176824 1.097074 2.253879 3.114240 21 H 2.267089 1.094865 2.171404 3.464230 3.744422 22 H 2.098182 2.510600 2.957166 3.068144 3.899478 23 H 3.272914 3.322315 2.785599 2.160879 3.517734 6 7 8 9 10 6 C 0.000000 7 C 2.573854 0.000000 8 C 2.934941 1.510535 0.000000 9 C 2.413055 4.139108 3.706611 0.000000 10 O 2.413366 4.398001 4.421320 1.392013 0.000000 11 C 1.541642 3.779109 4.199926 2.270895 1.400625 12 O 2.542643 4.567438 5.239462 3.384479 2.220965 13 H 1.107361 2.850008 3.377545 3.361040 3.363703 14 H 2.304971 3.503906 2.765584 2.313601 3.371346 15 O 3.604730 5.005704 4.320767 1.221429 2.218902 16 H 2.150916 2.225417 3.494894 4.155255 3.698646 17 H 3.085849 1.113535 2.244203 4.996399 5.224327 18 H 3.328050 2.206710 1.119436 4.180487 5.044360 19 H 3.448639 3.515638 2.261140 2.551252 3.748972 20 H 3.729904 3.849722 3.369688 2.611540 2.990556 21 H 3.210710 3.309941 3.920089 3.583037 2.977315 22 H 3.499310 1.137683 2.105912 4.811585 4.968605 23 H 3.973599 2.139316 1.128102 4.470560 5.195135 11 12 13 14 15 11 C 0.000000 12 O 1.219383 0.000000 13 H 2.278102 2.968731 0.000000 14 H 3.346645 4.512637 2.638367 0.000000 15 O 3.395744 4.412684 4.554106 3.032376 0.000000 16 H 2.612608 2.853605 2.346938 4.271621 5.240515 17 H 4.396426 5.063832 2.950101 4.000576 5.940084 18 H 4.756635 5.822919 3.486063 2.588567 4.793697 19 H 4.229536 5.424797 4.215831 2.251650 2.573861 20 H 3.748781 4.655356 4.801011 3.954518 2.525279 21 H 2.880246 3.218880 4.111165 4.821625 4.214527 22 H 4.457686 5.132239 3.884371 4.489302 5.549780 23 H 5.111044 6.117109 4.471112 3.742003 4.875799 16 17 18 19 20 16 H 0.000000 17 H 2.513999 0.000000 18 H 4.152051 2.474747 0.000000 19 H 4.823336 4.387081 2.600339 0.000000 20 H 4.375000 4.957432 4.301174 2.478653 0.000000 21 H 2.586462 4.224456 4.950942 4.344559 2.611945 22 H 2.636379 1.765321 2.962457 4.027974 3.886214 23 H 4.227475 2.828864 1.798860 2.611141 3.478382 21 22 23 21 H 0.000000 22 H 3.169869 0.000000 23 H 4.255583 2.150764 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 0.860514 -1.379242 0.207671 2 6 0 0.404270 -0.563633 1.384513 3 6 0 0.572447 0.767877 1.233291 4 6 0 1.137661 1.197908 -0.104627 5 6 0 0.029823 0.671734 -1.089754 6 6 0 -0.101220 -0.836609 -0.965763 7 6 0 2.299776 -1.000534 -0.053036 8 6 0 2.447942 0.475464 -0.337974 9 6 0 -1.182953 1.220530 -0.317019 10 8 0 -1.925642 0.183567 0.240496 11 6 0 -1.471912 -1.031714 -0.287681 12 8 0 -2.154942 -2.008753 -0.031240 13 1 0 0.133019 -1.468774 -1.844254 14 1 0 0.368976 1.152337 -2.031550 15 8 0 -1.424088 2.340832 0.105670 16 1 0 0.650359 -2.470394 0.214201 17 1 0 2.851869 -1.698335 -0.722534 18 1 0 2.828227 0.690460 -1.368652 19 1 0 1.124548 2.306864 -0.252194 20 1 0 0.162419 1.537714 1.898721 21 1 0 -0.088344 -1.039870 2.238480 22 1 0 2.807702 -1.148002 0.954231 23 1 0 3.220516 0.882146 0.376416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3344900 1.0066445 0.7251134 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 482.7057968155 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=895364. SCF Done: E(RAM1) = -0.105600076193 A.U. after 12 cycles Convg = 0.9240D-08 -V/T = 0.9978 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 0.017071939 -0.012254863 -0.030805887 2 6 0.001618504 0.005924283 0.011705832 3 6 -0.000392555 0.005328176 0.014789985 4 6 -0.014904311 0.010730118 0.000387893 5 6 0.015971913 0.012508013 0.018622392 6 6 -0.016529139 0.020517345 0.016151858 7 6 -0.010118828 0.012879465 0.020192261 8 6 0.013293108 -0.007925209 0.002639881 9 6 0.000070114 -0.009103699 -0.008441274 10 8 -0.002774601 -0.009514032 -0.018933544 11 6 0.001499751 -0.012376503 -0.000386416 12 8 -0.000079375 -0.003215640 -0.000562915 13 1 0.004738219 -0.001635862 -0.011307467 14 1 -0.010865083 -0.003812568 -0.020897710 15 8 0.004004295 -0.003760875 -0.013524171 16 1 -0.003010332 0.006928448 0.009934223 17 1 0.004712275 -0.005989729 -0.009762542 18 1 -0.003202755 -0.000656667 -0.001857948 19 1 0.001397490 0.000398529 0.013265897 20 1 -0.000401336 0.000982475 0.007737251 21 1 -0.000564539 -0.000944181 0.002327388 22 1 -0.003864994 -0.003434720 0.001531533 23 1 0.002330242 -0.001572304 -0.002806522 ------------------------------------------------------------------- Cartesian Forces: Max 0.030805887 RMS 0.010152656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008486633 RMS 0.001901943 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 --- -0.00751 0.00444 0.01415 0.02077 0.02488 Eigenvalues --- 0.02591 0.02987 0.03035 0.03250 0.03287 Eigenvalues --- 0.03545 0.03689 0.03720 0.03843 0.04138 Eigenvalues --- 0.04238 0.04536 0.04774 0.04880 0.05134 Eigenvalues --- 0.05288 0.05420 0.05762 0.06438 0.06567 Eigenvalues --- 0.06658 0.06799 0.07193 0.07442 0.07800 Eigenvalues --- 0.07915 0.08525 0.08677 0.09160 0.09633 Eigenvalues --- 0.10552 0.11588 0.11669 0.12498 0.13416 Eigenvalues --- 0.16327 0.18774 0.20544 0.22019 0.23505 Eigenvalues --- 0.24832 0.24944 0.26139 0.26532 0.27576 Eigenvalues --- 0.28756 0.31189 0.33708 0.33715 0.34347 Eigenvalues --- 0.34756 0.36351 0.37229 0.37313 0.41241 Eigenvalues --- 0.70189 0.83520 1.010811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D95 D96 D97 D106 D89 1 0.43743 0.41703 0.41502 -0.38506 0.12886 R19 D90 D91 D135 R40 1 -0.12582 0.10847 0.10646 -0.10092 -0.10059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01615 -0.00299 -0.00615 -0.00751 2 R2 0.14915 -0.06124 0.00459 0.00444 3 R3 0.01427 -0.01399 0.02533 0.01415 4 R4 -0.07899 -0.01045 0.00483 0.02077 5 R5 0.06098 -0.09696 0.00144 0.02488 6 R6 -0.00259 -0.00561 0.00817 0.02591 7 R7 0.03010 -0.00190 -0.00278 0.02987 8 R8 -0.09438 -0.05569 -0.00103 0.03035 9 R9 -0.07717 -0.04143 -0.00026 0.03250 10 R10 0.00109 0.00105 -0.00116 0.03287 11 R11 -0.01607 0.01134 -0.00042 0.03545 12 R12 -0.09856 -0.03757 -0.00410 0.03689 13 R13 -0.10925 -0.04820 0.00208 0.03720 14 R14 -0.08616 -0.07306 -0.00076 0.03843 15 R15 0.00447 0.00074 0.00138 0.04138 16 R16 0.11088 -0.07750 0.00095 0.04238 17 R17 -0.00230 -0.00720 0.00073 0.04536 18 R18 -0.09842 -0.01063 0.00120 0.04774 19 R19 0.00029 -0.12582 -0.00190 0.04880 20 R20 -0.10846 -0.00715 -0.00289 0.05134 21 R21 0.00087 -0.00007 0.00028 0.05288 22 R22 0.12382 -0.00801 -0.00058 0.05420 23 R23 -0.22154 0.03148 -0.00019 0.05762 24 R24 -0.01519 0.00377 -0.00218 0.06438 25 R25 -0.24283 0.03528 0.00230 0.06567 26 R26 -0.01565 -0.00500 0.00050 0.06658 27 R27 -0.00172 -0.00515 -0.00091 0.06799 28 R28 -0.00985 0.00262 -0.00004 0.07193 29 R29 -0.02274 0.00046 -0.00018 0.07442 30 R30 0.21721 0.01682 0.00097 0.07800 31 R31 -0.01118 0.00408 0.00016 0.07915 32 R32 -0.01211 0.00131 -0.00030 0.08525 33 R33 0.01237 -0.00059 -0.00149 0.08677 34 R34 0.00706 0.00214 0.00027 0.09160 35 R35 -0.04783 -0.04647 -0.00088 0.09633 36 R36 -0.05077 -0.04410 0.00112 0.10552 37 R37 0.01145 -0.00600 -0.00052 0.11588 38 R38 -0.00064 -0.00223 -0.00036 0.11669 39 R39 -0.08417 -0.03133 0.00084 0.12498 40 R40 -0.05111 -0.10059 0.00054 0.13416 41 R41 -0.14712 0.01450 0.00072 0.16327 42 A1 -0.02465 -0.00941 0.00046 0.18774 43 A2 0.01724 0.01159 -0.00127 0.20544 44 A3 -0.03188 0.00601 -0.00046 0.22019 45 A4 -0.00851 0.00831 0.00016 0.23505 46 A5 -0.00330 -0.01073 -0.00191 0.24832 47 A6 -0.00630 -0.01944 -0.00087 0.24944 48 A7 -0.05634 0.00208 -0.00011 0.26139 49 A8 0.00265 -0.01432 0.00165 0.26532 50 A9 0.01813 0.01328 -0.00104 0.27576 51 A10 -0.04721 0.01780 -0.00126 0.28756 52 A11 0.01833 -0.02434 -0.00106 0.31189 53 A12 0.00229 -0.03053 0.00137 0.33708 54 A13 -0.00072 -0.00195 -0.00084 0.33715 55 A14 0.00750 0.01365 -0.00156 0.34347 56 A15 -0.00009 0.00513 0.00610 0.34756 57 A16 -0.00607 0.00134 -0.00003 0.36351 58 A17 0.00137 -0.00376 0.00015 0.37229 59 A18 0.01318 -0.02019 -0.00028 0.37313 60 A19 0.01525 -0.01357 -0.00223 0.41241 61 A20 0.01560 -0.00186 -0.00024 0.70189 62 A21 0.01035 0.00080 -0.01227 0.83520 63 A22 0.01959 0.00037 -0.00682 1.01081 64 A23 -0.01423 -0.00509 0.000001000.00000 65 A24 0.01159 0.00783 0.000001000.00000 66 A25 0.00350 0.00665 0.000001000.00000 67 A26 0.02155 0.00564 0.000001000.00000 68 A27 0.01165 -0.00459 0.000001000.00000 69 A28 -0.02401 -0.00525 0.000001000.00000 70 A29 0.01726 -0.03112 0.000001000.00000 71 A30 -0.02268 0.01952 0.000001000.00000 72 A31 0.01194 -0.00743 0.000001000.00000 73 A32 0.03913 0.03343 0.000001000.00000 74 A33 -0.04108 0.01751 0.000001000.00000 75 A34 -0.01805 -0.01035 0.000001000.00000 76 A35 -0.00491 0.03010 0.000001000.00000 77 A36 0.02217 0.03011 0.000001000.00000 78 A37 -0.00032 0.04790 0.000001000.00000 79 A38 -0.02601 0.02085 0.000001000.00000 80 A39 -0.02911 0.02966 0.000001000.00000 81 A40 -0.03523 0.03582 0.000001000.00000 82 A41 -0.01626 -0.01948 0.000001000.00000 83 A42 -0.01914 0.00056 0.000001000.00000 84 A43 -0.01276 -0.00104 0.000001000.00000 85 A44 0.02983 0.01428 0.000001000.00000 86 A45 0.04405 0.00907 0.000001000.00000 87 A46 -0.03639 0.01579 0.000001000.00000 88 A47 0.01586 -0.00429 0.000001000.00000 89 A48 0.02603 0.01613 0.000001000.00000 90 A49 0.02821 -0.00597 0.000001000.00000 91 A50 0.04228 -0.00002 0.000001000.00000 92 A51 -0.01628 -0.01427 0.000001000.00000 93 A52 -0.09514 0.01734 0.000001000.00000 94 A53 -0.08423 -0.03018 0.000001000.00000 95 A54 0.08302 -0.00343 0.000001000.00000 96 A55 -0.06313 0.00094 0.000001000.00000 97 A56 0.01267 0.00506 0.000001000.00000 98 A57 0.12545 0.04087 0.000001000.00000 99 A58 -0.01139 -0.00476 0.000001000.00000 100 A59 -0.01915 0.00721 0.000001000.00000 101 A60 0.10272 -0.00474 0.000001000.00000 102 A61 -0.20376 0.00161 0.000001000.00000 103 A62 -0.04948 -0.01716 0.000001000.00000 104 A63 0.00347 -0.00023 0.000001000.00000 105 A64 0.06538 -0.01532 0.000001000.00000 106 A65 0.01551 0.00915 0.000001000.00000 107 A66 0.00264 -0.00445 0.000001000.00000 108 A67 0.01354 0.01139 0.000001000.00000 109 A68 0.00934 -0.00150 0.000001000.00000 110 A69 0.00077 0.00550 0.000001000.00000 111 A70 0.04192 -0.01633 0.000001000.00000 112 A71 0.07082 -0.01166 0.000001000.00000 113 A72 0.00651 -0.01780 0.000001000.00000 114 A73 0.00390 0.00141 0.000001000.00000 115 A74 -0.01689 -0.00609 0.000001000.00000 116 A75 0.01473 0.01222 0.000001000.00000 117 A76 0.01226 0.00676 0.000001000.00000 118 A77 0.01193 0.00429 0.000001000.00000 119 A78 -0.00118 0.00014 0.000001000.00000 120 A79 -0.00545 -0.00233 0.000001000.00000 121 A80 -0.02298 -0.00040 0.000001000.00000 122 A81 0.06282 -0.01509 0.000001000.00000 123 A82 -0.02345 0.00572 0.000001000.00000 124 A83 0.00235 -0.00142 0.000001000.00000 125 A84 -0.00583 -0.00493 0.000001000.00000 126 A85 0.00732 0.00436 0.000001000.00000 127 A86 0.01575 0.01004 0.000001000.00000 128 A87 0.01452 0.01192 0.000001000.00000 129 A88 0.01945 0.01709 0.000001000.00000 130 A89 -0.00908 0.01258 0.000001000.00000 131 A90 -0.05349 -0.03986 0.000001000.00000 132 A91 -0.00632 0.00549 0.000001000.00000 133 A92 -0.03881 -0.02684 0.000001000.00000 134 A93 0.15853 0.01414 0.000001000.00000 135 D1 -0.04166 0.00586 0.000001000.00000 136 D2 -0.05397 0.01244 0.000001000.00000 137 D3 -0.03394 -0.00215 0.000001000.00000 138 D4 -0.04956 -0.00577 0.000001000.00000 139 D5 -0.06187 0.00081 0.000001000.00000 140 D6 -0.04184 -0.01378 0.000001000.00000 141 D7 -0.04715 -0.00193 0.000001000.00000 142 D8 -0.05947 0.00466 0.000001000.00000 143 D9 -0.03944 -0.00994 0.000001000.00000 144 D10 -0.01403 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0.000001000.00000 168 D34 -0.06315 0.02043 0.000001000.00000 169 D35 0.03095 0.01827 0.000001000.00000 170 D36 -0.02829 -0.01020 0.000001000.00000 171 D37 -0.01321 -0.01385 0.000001000.00000 172 D38 -0.02873 -0.01094 0.000001000.00000 173 D39 -0.01365 -0.01460 0.000001000.00000 174 D40 -0.01990 0.00990 0.000001000.00000 175 D41 -0.00482 0.00624 0.000001000.00000 176 D42 -0.00532 0.00885 0.000001000.00000 177 D43 -0.00668 0.01557 0.000001000.00000 178 D44 -0.00134 0.03157 0.000001000.00000 179 D45 0.02169 0.00811 0.000001000.00000 180 D46 0.00208 -0.00112 0.000001000.00000 181 D47 0.00072 0.00561 0.000001000.00000 182 D48 0.00606 0.02161 0.000001000.00000 183 D49 0.02909 -0.00186 0.000001000.00000 184 D50 -0.01332 0.01678 0.000001000.00000 185 D51 -0.01468 0.02351 0.000001000.00000 186 D52 -0.00934 0.03950 0.000001000.00000 187 D53 0.01368 0.01604 0.000001000.00000 188 D54 0.00304 0.00080 0.000001000.00000 189 D55 0.00046 -0.00338 0.000001000.00000 190 D56 -0.01779 0.00063 0.000001000.00000 191 D57 -0.00444 -0.00965 0.000001000.00000 192 D58 -0.01298 -0.00748 0.000001000.00000 193 D59 0.00037 -0.01776 0.000001000.00000 194 D60 0.04963 -0.00343 0.000001000.00000 195 D61 0.01025 -0.02633 0.000001000.00000 196 D62 0.04767 0.00334 0.000001000.00000 197 D63 0.02054 -0.02091 0.000001000.00000 198 D64 0.04720 -0.00141 0.000001000.00000 199 D65 0.00783 -0.02431 0.000001000.00000 200 D66 0.04524 0.00536 0.000001000.00000 201 D67 0.01812 -0.01889 0.000001000.00000 202 D68 0.02709 -0.00127 0.000001000.00000 203 D69 -0.01228 -0.02417 0.000001000.00000 204 D70 0.02513 0.00549 0.000001000.00000 205 D71 -0.00199 -0.01875 0.000001000.00000 206 D72 -0.00221 -0.00881 0.000001000.00000 207 D73 -0.01099 0.00119 0.000001000.00000 208 D74 0.00711 -0.01162 0.000001000.00000 209 D75 -0.01012 0.01058 0.000001000.00000 210 D76 0.01277 -0.00482 0.000001000.00000 211 D77 -0.01201 0.00162 0.000001000.00000 212 D78 -0.01663 0.02203 0.000001000.00000 213 D79 -0.00768 -0.00664 0.000001000.00000 214 D80 0.01534 -0.03150 0.000001000.00000 215 D81 -0.00899 0.01232 0.000001000.00000 216 D82 -0.00508 0.00713 0.000001000.00000 217 D83 0.00963 0.06353 0.000001000.00000 218 D84 0.00689 0.04314 0.000001000.00000 219 D85 -0.04881 0.04112 0.000001000.00000 220 D86 0.00906 0.06935 0.000001000.00000 221 D87 0.00631 0.04895 0.000001000.00000 222 D88 -0.04938 0.04694 0.000001000.00000 223 D89 -0.00621 0.12886 0.000001000.00000 224 D90 -0.00895 0.10847 0.000001000.00000 225 D91 -0.06464 0.10646 0.000001000.00000 226 D92 0.00942 0.03767 0.000001000.00000 227 D93 0.00667 0.01727 0.000001000.00000 228 D94 -0.04902 0.01526 0.000001000.00000 229 D95 -0.18042 0.43743 0.000001000.00000 230 D96 -0.18316 0.41703 0.000001000.00000 231 D97 -0.23885 0.41502 0.000001000.00000 232 D98 0.02044 0.04109 0.000001000.00000 233 D99 0.01770 0.02070 0.000001000.00000 234 D100 -0.03799 0.01868 0.000001000.00000 235 D101 0.04322 -0.08818 0.000001000.00000 236 D102 0.02688 -0.08282 0.000001000.00000 237 D103 0.04180 0.00326 0.000001000.00000 238 D104 0.02546 0.00863 0.000001000.00000 239 D105 -0.00874 0.00094 0.000001000.00000 240 D106 0.19031 -0.38506 0.000001000.00000 241 D107 -0.00139 0.01667 0.000001000.00000 242 D108 -0.01213 0.01038 0.000001000.00000 243 D109 -0.02516 0.02028 0.000001000.00000 244 D110 0.05286 0.02128 0.000001000.00000 245 D111 0.01010 -0.00344 0.000001000.00000 246 D112 -0.00293 0.00647 0.000001000.00000 247 D113 0.07509 0.00746 0.000001000.00000 248 D114 -0.08095 -0.03371 0.000001000.00000 249 D115 -0.09397 -0.02381 0.000001000.00000 250 D116 -0.01596 -0.02281 0.000001000.00000 251 D117 -0.01027 -0.00462 0.000001000.00000 252 D118 -0.01962 0.00917 0.000001000.00000 253 D119 0.04980 -0.05060 0.000001000.00000 254 D120 -0.02776 0.01467 0.000001000.00000 255 D121 -0.00974 -0.00197 0.000001000.00000 256 D122 0.07312 0.02791 0.000001000.00000 257 D123 0.06377 0.04170 0.000001000.00000 258 D124 0.13320 -0.01807 0.000001000.00000 259 D125 0.05563 0.04720 0.000001000.00000 260 D126 0.07366 0.03056 0.000001000.00000 261 D127 0.01904 -0.00624 0.000001000.00000 262 D128 0.03621 -0.02249 0.000001000.00000 263 D129 -0.00496 -0.00192 0.000001000.00000 264 D130 -0.05662 -0.01981 0.000001000.00000 265 D131 -0.03946 -0.03606 0.000001000.00000 266 D132 -0.08063 -0.01548 0.000001000.00000 267 D133 -0.04683 -0.07516 0.000001000.00000 268 D134 -0.13062 -0.06168 0.000001000.00000 269 D135 0.06366 -0.10092 0.000001000.00000 270 D136 -0.02013 -0.08743 0.000001000.00000 271 D137 0.07888 -0.09581 0.000001000.00000 272 D138 -0.00491 -0.08232 0.000001000.00000 273 D139 -0.01137 0.00746 0.000001000.00000 274 D140 -0.01755 0.00162 0.000001000.00000 275 D141 0.05523 -0.01915 0.000001000.00000 276 D142 0.04905 -0.02499 0.000001000.00000 277 D143 -0.00161 0.02684 0.000001000.00000 278 D144 -0.00779 0.02100 0.000001000.00000 279 D145 -0.02461 0.00999 0.000001000.00000 280 D146 -0.03079 0.00415 0.000001000.00000 281 D147 -0.01469 -0.00424 0.000001000.00000 282 D148 -0.02087 -0.01008 0.000001000.00000 283 D149 0.00864 -0.03401 0.000001000.00000 284 D150 0.01904 -0.01533 0.000001000.00000 285 D151 0.01191 0.00776 0.000001000.00000 286 D152 -0.05163 0.02606 0.000001000.00000 287 D153 -0.01964 0.00893 0.000001000.00000 288 D154 0.01487 0.01101 0.000001000.00000 289 D155 -0.04867 0.02931 0.000001000.00000 290 D156 -0.01668 0.01218 0.000001000.00000 291 D157 0.02569 -0.00499 0.000001000.00000 292 D158 0.01173 0.00919 0.000001000.00000 293 D159 0.01985 -0.00919 0.000001000.00000 294 D160 0.00590 0.00500 0.000001000.00000 295 D161 0.00380 -0.00741 0.000001000.00000 296 D162 -0.01016 0.00677 0.000001000.00000 297 D163 -0.03014 -0.00234 0.000001000.00000 298 D164 -0.00044 0.00046 0.000001000.00000 299 D165 -0.00712 -0.02719 0.000001000.00000 300 D166 0.02258 -0.02439 0.000001000.00000 301 D167 -0.02755 0.01144 0.000001000.00000 302 D168 0.00215 0.01424 0.000001000.00000 303 D169 0.00663 0.00473 0.000001000.00000 304 D170 0.07605 -0.05503 0.000001000.00000 305 D171 -0.00026 -0.00497 0.000001000.00000 306 D172 -0.04143 0.01561 0.000001000.00000 307 D173 -0.20857 -0.06065 0.000001000.00000 308 D174 -0.09808 -0.08641 0.000001000.00000 309 D175 -0.08286 -0.08130 0.000001000.00000 RFO step: Lambda0=3.447363369D-03 Lambda=-2.19489354D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.01778062 RMS(Int)= 0.00204078 Iteration 2 RMS(Cart)= 0.00093892 RMS(Int)= 0.00061804 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00061795 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83983 0.00173 0.00000 0.01510 0.01573 2.85557 R2 3.04494 -0.00508 0.00000 -0.12487 -0.12583 2.91911 R3 2.85522 0.00214 0.00000 0.00990 0.01098 2.86620 R4 4.55356 -0.00271 0.00000 -0.01509 -0.01511 4.53845 R5 4.11755 -0.00032 0.00000 -0.03780 -0.03810 4.07944 R6 2.09991 0.00196 0.00000 0.00789 0.00789 2.10780 R7 2.55223 -0.00010 0.00000 0.00080 0.00012 2.55235 R8 5.10421 0.00490 0.00000 0.06241 0.06264 5.16685 R9 4.83097 0.00429 0.00000 0.04386 0.04380 4.87477 R10 2.06900 -0.00058 0.00000 -0.00141 -0.00141 2.06759 R11 2.86243 0.00018 0.00000 0.01294 0.01164 2.87407 R12 4.50762 0.00315 0.00000 0.03436 0.03425 4.54187 R13 5.19847 0.00577 0.00000 0.07602 0.07568 5.27415 R14 5.25462 0.00315 0.00000 0.03065 0.03175 5.28637 R15 2.07317 -0.00099 0.00000 -0.00254 -0.00239 2.07078 R16 2.97273 -0.00019 0.00000 -0.06817 -0.06865 2.90408 R17 2.86168 0.00137 0.00000 0.00829 0.00737 2.86905 R18 4.40386 -0.00015 0.00000 0.01234 0.01190 4.41576 R19 3.92135 0.00362 0.00000 0.01340 0.01380 3.93515 R20 5.31583 0.00063 0.00000 0.03223 0.03153 5.34736 R21 2.11424 -0.00048 0.00000 -0.00055 -0.00030 2.11395 R22 2.87067 0.00239 0.00000 0.01953 0.01974 2.89041 R23 2.90866 -0.00658 0.00000 0.01017 0.01052 2.91918 R24 2.09835 -0.00051 0.00000 0.00024 0.00078 2.09913 R25 2.91328 -0.00849 0.00000 0.02478 0.02574 2.93903 R26 2.09261 0.00047 0.00000 0.00445 0.00533 2.09794 R27 2.85450 0.00092 0.00000 0.00577 0.00629 2.86079 R28 2.10428 -0.00002 0.00000 0.00191 0.00191 2.10619 R29 2.14991 -0.00187 0.00000 -0.01308 -0.01344 2.13647 R30 4.04272 0.00082 0.00000 0.02028 0.02069 4.06341 R31 2.11543 -0.00020 0.00000 0.00180 0.00180 2.11723 R32 2.13180 -0.00112 0.00000 -0.00853 -0.00876 2.12305 R33 2.63052 -0.00123 0.00000 0.00265 0.00214 2.63266 R34 2.30817 -0.00145 0.00000 -0.00081 0.00021 2.30837 R35 4.82117 0.00296 0.00000 0.04399 0.04394 4.86511 R36 4.93509 0.00409 0.00000 0.05063 0.05020 4.98529 R37 2.64680 -0.00141 0.00000 -0.00803 -0.00833 2.63846 R38 2.30430 -0.00074 0.00000 -0.00103 -0.00103 2.30327 R39 4.86389 0.00455 0.00000 0.07177 0.07044 4.93433 R40 4.77209 0.00528 0.00000 0.04838 0.04938 4.82147 R41 3.96499 0.00207 0.00000 0.04336 0.04385 4.00884 A1 1.77861 0.00027 0.00000 0.01757 0.01742 1.79603 A2 1.86324 -0.00132 0.00000 -0.00828 -0.00844 1.85480 A3 2.28950 0.00009 0.00000 0.01665 0.01601 2.30551 A4 2.06112 -0.00038 0.00000 -0.02013 -0.02085 2.04027 A5 1.93745 0.00263 0.00000 0.01322 0.01323 1.95067 A6 1.79475 0.00129 0.00000 0.02463 0.02485 1.81959 A7 2.58760 0.00051 0.00000 0.02229 0.02197 2.60957 A8 1.73742 0.00231 0.00000 0.01311 0.01324 1.75066 A9 2.01229 -0.00172 0.00000 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1.76745 -0.00067 0.00000 0.00308 0.00325 1.77070 A29 1.90025 -0.00041 0.00000 -0.02171 -0.02063 1.87962 A30 2.31277 -0.00166 0.00000 -0.00501 -0.00550 2.30727 A31 1.97526 -0.00009 0.00000 -0.00799 -0.00833 1.96693 A32 1.93187 0.00097 0.00000 0.01682 0.01705 1.94891 A33 1.09436 -0.00235 0.00000 -0.00239 -0.00259 1.09176 A34 1.81387 0.00142 0.00000 0.02456 0.02460 1.83847 A35 2.59097 -0.00088 0.00000 0.01002 0.01043 2.60140 A36 1.73853 0.00151 0.00000 0.03049 0.03015 1.76869 A37 3.02592 -0.00138 0.00000 0.01309 0.01185 3.03776 A38 2.05182 -0.00102 0.00000 -0.00896 -0.01097 2.04085 A39 1.10034 -0.00297 0.00000 -0.01329 -0.01390 1.08643 A40 1.30881 -0.00276 0.00000 -0.00892 -0.00963 1.29918 A41 1.46555 0.00180 0.00000 0.02163 0.02235 1.48790 A42 1.91958 -0.00001 0.00000 -0.00121 -0.00151 1.91807 A43 1.81840 -0.00038 0.00000 -0.00254 -0.00239 1.81600 A44 2.12390 -0.00121 0.00000 -0.01578 -0.01720 2.10670 A45 2.10848 -0.00211 0.00000 -0.03580 -0.03785 2.07063 A46 1.92020 -0.00014 0.00000 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0.00000 -0.05224 -0.05049 0.94768 D102 2.18891 0.00111 0.00000 -0.03321 -0.03095 2.15796 D103 2.07933 -0.00133 0.00000 -0.02178 -0.02251 2.05681 D104 -3.01312 -0.00027 0.00000 -0.00275 -0.00297 -3.01609 D105 2.36663 0.00004 0.00000 0.00638 0.00611 2.37274 D106 2.29204 0.00132 0.00000 -0.16176 -0.16255 2.12949 D107 2.91835 -0.00040 0.00000 0.00236 0.00161 2.91996 D108 0.07168 -0.00058 0.00000 0.00666 0.00644 0.07812 D109 1.91921 0.00380 0.00000 0.04400 0.04386 1.96307 D110 -2.04209 -0.00220 0.00000 -0.04928 -0.04912 -2.09121 D111 -1.72604 -0.00321 0.00000 -0.02411 -0.02452 -1.75057 D112 0.12148 0.00117 0.00000 0.01323 0.01290 0.13438 D113 2.44337 -0.00484 0.00000 -0.08005 -0.08008 2.36328 D114 2.09663 0.00217 0.00000 0.05673 0.05674 2.15336 D115 -2.33903 0.00655 0.00000 0.09407 0.09416 -2.24488 D116 -0.01715 0.00054 0.00000 0.00080 0.00117 -0.01597 D117 1.46247 0.00055 0.00000 0.00163 0.00157 1.46403 D118 0.03149 -0.00106 0.00000 -0.00940 -0.00938 0.02211 D119 2.86962 0.00032 0.00000 -0.02304 -0.02234 2.84728 D120 2.46653 0.00000 0.00000 0.00516 0.00517 2.47169 D121 1.65384 0.00055 0.00000 0.00409 0.00420 1.65804 D122 -2.35268 -0.00434 0.00000 -0.06872 -0.06797 -2.42065 D123 2.49953 -0.00595 0.00000 -0.07975 -0.07891 2.42062 D124 -0.94552 -0.00457 0.00000 -0.09339 -0.09188 -1.03740 D125 -1.34862 -0.00489 0.00000 -0.06519 -0.06437 -1.41299 D126 -2.16130 -0.00434 0.00000 -0.06626 -0.06533 -2.22664 D127 -1.45965 -0.00061 0.00000 -0.01030 -0.00978 -1.46943 D128 -0.24446 -0.00078 0.00000 -0.01541 -0.01509 -0.25955 D129 3.02261 -0.00135 0.00000 -0.01690 -0.01657 3.00604 D130 2.48929 0.00501 0.00000 0.06631 0.06540 2.55469 D131 -2.57870 0.00484 0.00000 0.06120 0.06008 -2.51862 D132 0.68837 0.00427 0.00000 0.05971 0.05860 0.74698 D133 0.12958 0.00066 0.00000 -0.02927 -0.02890 0.10069 D134 -2.03788 0.00160 0.00000 -0.00465 -0.00456 -2.04244 D135 2.48517 -0.00264 0.00000 -0.11925 -0.11884 2.36633 D136 0.31770 -0.00171 0.00000 -0.09463 -0.09450 0.22320 D137 -1.82022 -0.00091 0.00000 -0.07283 -0.07263 -1.89284 D138 2.29550 0.00002 0.00000 -0.04821 -0.04829 2.24721 D139 0.15859 0.00091 0.00000 0.01682 0.01681 0.17540 D140 -0.98941 0.00119 0.00000 0.02790 0.02819 -0.96122 D141 0.95800 0.00051 0.00000 -0.01277 -0.01292 0.94508 D142 -0.19000 0.00079 0.00000 -0.00169 -0.00154 -0.19155 D143 -1.92991 -0.00089 0.00000 -0.00320 -0.00348 -1.93339 D144 -3.07791 -0.00062 0.00000 0.00787 0.00789 -3.07002 D145 -0.12832 0.00099 0.00000 0.02005 0.02025 -0.10806 D146 -1.27632 0.00126 0.00000 0.03112 0.03163 -1.24469 D147 -0.69040 0.00110 0.00000 0.01176 0.01159 -0.67881 D148 -1.83840 0.00138 0.00000 0.02283 0.02296 -1.81544 D149 2.62838 0.00084 0.00000 0.00362 0.00462 2.63299 D150 -2.74813 -0.00180 0.00000 -0.02213 -0.02113 -2.76926 D151 0.01802 -0.00035 0.00000 -0.01241 -0.01260 0.00542 D152 -0.75345 0.00111 0.00000 0.02753 0.02744 -0.72601 D153 2.28765 0.00152 0.00000 0.02728 0.02722 2.31488 D154 1.04483 -0.00123 0.00000 -0.02878 -0.02909 1.01573 D155 0.27336 0.00023 0.00000 0.01117 0.01094 0.28430 D156 -2.96872 0.00064 0.00000 0.01091 0.01073 -2.95800 D157 -0.92531 -0.00106 0.00000 -0.01432 -0.01400 -0.93931 D158 -3.05919 -0.00057 0.00000 0.00752 0.00743 -3.05176 D159 -2.90389 -0.00073 0.00000 -0.01904 -0.01883 -2.92272 D160 1.24541 -0.00024 0.00000 0.00280 0.00260 1.24801 D161 1.21785 -0.00086 0.00000 -0.01952 -0.01937 1.19848 D162 -0.91603 -0.00037 0.00000 0.00233 0.00206 -0.91397 D163 0.82592 0.00066 0.00000 0.00645 0.00640 0.83231 D164 2.97302 -0.00015 0.00000 -0.01103 -0.01093 2.96209 D165 2.83884 0.00024 0.00000 -0.01003 -0.00870 2.83014 D166 -1.29725 -0.00057 0.00000 -0.02751 -0.02602 -1.32327 D167 -1.22605 0.00051 0.00000 0.00527 0.00529 -1.22076 D168 0.92105 -0.00030 0.00000 -0.01221 -0.01203 0.90902 D169 -1.93560 -0.00178 0.00000 -0.01691 -0.01679 -1.95238 D170 0.90254 -0.00040 0.00000 -0.03055 -0.02975 0.87279 D171 1.73708 0.00042 0.00000 0.00501 0.00513 1.74221 D172 -1.27903 -0.00016 0.00000 0.00352 0.00365 -1.27538 D173 2.20117 0.00105 0.00000 -0.01202 -0.01204 2.18914 D174 -1.72643 -0.00226 0.00000 -0.10200 -0.10198 -1.82841 D175 0.25137 -0.00053 0.00000 -0.05557 -0.05577 0.19560 Item Value Threshold Converged? Maximum Force 0.008487 0.000450 NO RMS Force 0.001902 0.000300 NO Maximum Displacement 0.157931 0.001800 NO RMS Displacement 0.018370 0.001200 NO Predicted change in Energy=-1.145554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569557 0.719712 2.515565 2 6 0 -0.917892 2.083035 2.526223 3 6 0 0.431492 2.042185 2.484504 4 6 0 1.025566 0.645008 2.394564 5 6 0 0.424104 0.142170 1.072797 6 6 0 -1.102313 0.124512 1.168866 7 6 0 -0.991085 -0.037079 3.695860 8 6 0 0.514162 -0.151177 3.581829 9 6 0 0.730338 1.375667 0.194735 10 8 0 -0.442879 2.034702 -0.165946 11 6 0 -1.536718 1.234659 0.170008 12 8 0 -2.618860 1.590143 -0.263774 13 1 0 -1.615755 -0.850664 1.035031 14 1 0 0.991850 -0.795077 0.890780 15 8 0 1.763900 2.004250 0.025063 16 1 0 -2.683051 0.693095 2.456036 17 1 0 -1.521359 -0.995765 3.900666 18 1 0 0.847929 -1.217090 3.494053 19 1 0 2.132106 0.656194 2.230781 20 1 0 1.089975 2.901789 2.316340 21 1 0 -1.525882 2.991640 2.482789 22 1 0 -1.188528 0.612742 4.599709 23 1 0 0.971712 0.256612 4.523389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511102 0.000000 3 C 2.398769 1.350646 0.000000 4 C 2.599016 2.421215 1.520893 0.000000 5 C 2.527809 2.771346 2.367072 1.536773 0.000000 6 C 1.544726 2.390030 2.785845 2.510204 1.529540 7 C 1.516726 2.422455 2.795432 2.495094 2.985859 8 C 2.497449 2.856008 2.453934 1.518237 2.527727 9 C 3.332573 2.941575 2.403455 2.336722 1.544761 10 O 3.192037 2.734181 2.790962 3.262482 2.422358 11 C 2.401642 2.579619 3.143699 3.444072 2.419377 12 O 3.095708 3.304590 4.130620 4.608891 3.625283 13 H 2.158748 3.364113 3.828938 3.325950 2.268958 14 H 3.390474 3.821690 3.302123 2.082390 1.110809 15 O 4.354833 3.667971 2.797428 2.829702 2.521932 16 H 1.115402 2.247809 3.394293 3.709438 3.445473 17 H 2.205378 3.425241 3.879211 3.383387 3.616154 18 H 3.248520 3.865959 3.437365 2.169756 2.808861 19 H 3.713145 3.380185 2.208492 1.118652 2.126598 20 H 3.445905 2.178518 1.095810 2.259055 3.099239 21 H 2.272584 1.094121 2.175495 3.467614 3.729611 22 H 2.121387 2.556237 3.023551 3.125047 3.906550 23 H 3.271677 3.300772 2.763541 2.164635 3.495648 6 7 8 9 10 6 C 0.000000 7 C 2.534597 0.000000 8 C 2.917428 1.513866 0.000000 9 C 2.423413 4.149340 3.721611 0.000000 10 O 2.421859 4.416599 4.442950 1.393146 0.000000 11 C 1.555266 3.787699 4.215112 2.271572 1.396215 12 O 2.549597 4.579978 5.257060 3.387234 2.223082 13 H 1.110181 2.851692 3.392935 3.341677 3.338161 14 H 2.304017 3.517821 2.807941 2.294559 3.344065 15 O 3.613430 5.023118 4.342614 1.221538 2.215239 16 H 2.116323 2.221051 3.493190 4.150977 3.700414 17 H 2.982173 1.114547 2.226731 4.942444 5.184996 18 H 3.318107 2.194340 1.120391 4.197823 5.063193 19 H 3.445551 3.518722 2.257194 2.574506 3.778245 20 H 3.719690 3.856272 3.354643 2.638104 3.043555 21 H 3.182173 3.306159 3.904736 3.596815 3.017353 22 H 3.466480 1.130572 2.125748 4.864966 5.028859 23 H 3.946119 2.150263 1.123467 4.477475 5.210809 11 12 13 14 15 11 C 0.000000 12 O 1.218838 0.000000 13 H 2.259001 2.941200 0.000000 14 H 3.321596 4.478783 2.612183 0.000000 15 O 3.392249 4.411745 4.537911 3.030142 0.000000 16 H 2.614057 2.864643 2.354053 4.262578 5.234895 17 H 4.346589 5.023345 2.870859 3.926310 5.900282 18 H 4.769370 5.832705 3.500114 2.641181 4.821818 19 H 4.247550 5.446719 4.212708 2.280784 2.611135 20 H 3.779627 4.704557 4.800379 3.963417 2.551412 21 H 2.904488 3.271452 4.106991 4.817955 4.223508 22 H 4.486677 5.162812 3.876984 4.526826 5.619654 23 H 5.118664 6.130859 4.482152 3.781838 4.890474 16 17 18 19 20 16 H 0.000000 17 H 2.507735 0.000000 18 H 4.146578 2.414093 0.000000 19 H 4.820564 4.343420 2.598877 0.000000 20 H 4.374194 4.951776 4.290776 2.477106 0.000000 21 H 2.573531 4.231996 4.936703 4.347262 2.622687 22 H 2.614458 1.785141 2.952612 4.079255 3.955387 23 H 4.221583 2.858607 1.801846 2.600429 3.447030 21 22 23 21 H 0.000000 22 H 3.202236 0.000000 23 H 4.228759 2.190729 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 0.848641 -1.365311 0.203501 2 6 0 0.422329 -0.541456 1.396376 3 6 0 0.593922 0.787841 1.229731 4 6 0 1.140039 1.195711 -0.129870 5 6 0 0.045910 0.665501 -1.069780 6 6 0 -0.078897 -0.851546 -0.919841 7 6 0 2.299978 -1.012265 -0.060011 8 6 0 2.456575 0.468057 -0.335534 9 6 0 -1.188497 1.218861 -0.323911 10 8 0 -1.941199 0.185559 0.229787 11 6 0 -1.481659 -1.033143 -0.273208 12 8 0 -2.169917 -2.010023 -0.033269 13 1 0 0.104370 -1.475072 -1.819914 14 1 0 0.325788 1.117969 -2.044889 15 8 0 -1.438735 2.338826 0.094673 16 1 0 0.644958 -2.461046 0.248222 17 1 0 2.782664 -1.683525 -0.807433 18 1 0 2.838624 0.663313 -1.370516 19 1 0 1.145454 2.304512 -0.277903 20 1 0 0.201479 1.568676 1.890855 21 1 0 -0.057411 -1.015242 2.258047 22 1 0 2.841934 -1.209070 0.912483 23 1 0 3.220891 0.881079 0.376796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3394502 1.0015266 0.7212747 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 482.5645622119 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=895364. SCF Done: E(RAM1) = -0.115538333800 A.U. after 12 cycles Convg = 0.9119D-08 -V/T = 0.9976 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 0.007258284 0.002130004 -0.004418518 2 6 0.002684266 0.004495896 0.010782915 3 6 -0.001487013 0.005639182 0.012920478 4 6 -0.008864133 0.018952486 0.015728839 5 6 0.008846995 0.005890170 -0.001455259 6 6 -0.008178485 0.010449277 -0.015958412 7 6 -0.008058637 0.006839709 0.013077775 8 6 0.011129486 -0.009953797 -0.000024022 9 6 -0.001592805 -0.006357448 -0.002812093 10 8 -0.001645785 -0.009651447 -0.018752202 11 6 0.002571956 -0.014316376 0.005171034 12 8 0.000095272 -0.002769137 -0.000804442 13 1 0.004886695 -0.002124728 -0.008617476 14 1 -0.010653850 -0.003766393 -0.017428011 15 8 0.003319112 -0.005467539 -0.012995480 16 1 -0.002392246 0.006749709 0.009987107 17 1 0.003748927 -0.003675401 -0.006055940 18 1 -0.001901767 -0.000265038 -0.000970704 19 1 0.001820906 0.000058683 0.012150765 20 1 -0.000060340 0.001144336 0.007763369 21 1 -0.000352756 -0.000857819 0.002790666 22 1 -0.003454110 -0.002649423 0.001279899 23 1 0.002280026 -0.000494904 -0.001360287 ------------------------------------------------------------------- Cartesian Forces: Max 0.018952486 RMS 0.007723401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012808189 RMS 0.001952190 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 --- -0.00335 0.00287 0.00771 0.02045 0.02470 Eigenvalues --- 0.02693 0.02953 0.03019 0.03214 0.03238 Eigenvalues --- 0.03540 0.03690 0.03708 0.03848 0.04133 Eigenvalues --- 0.04227 0.04524 0.04803 0.04927 0.05237 Eigenvalues --- 0.05324 0.05496 0.05806 0.06460 0.06578 Eigenvalues --- 0.06834 0.06979 0.07329 0.07423 0.07871 Eigenvalues --- 0.07946 0.08482 0.08630 0.09455 0.09525 Eigenvalues --- 0.10823 0.11527 0.11791 0.12723 0.13681 Eigenvalues --- 0.16523 0.18650 0.20462 0.21771 0.23606 Eigenvalues --- 0.24675 0.24850 0.26112 0.26421 0.27643 Eigenvalues --- 0.28996 0.31311 0.33708 0.33715 0.34332 Eigenvalues --- 0.34708 0.36365 0.37229 0.37313 0.41156 Eigenvalues --- 0.72053 0.82993 1.009331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D95 D97 D96 D106 D89 1 0.44797 0.43628 0.43619 -0.40001 0.11460 D91 D90 D135 D136 D174 1 0.10292 0.10282 -0.09833 -0.09353 -0.09284 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01246 -0.00764 -0.00533 -0.00335 2 R2 0.13506 0.04497 0.01419 0.00287 3 R3 0.00836 -0.00554 0.01745 0.00771 4 R4 -0.06646 0.02136 0.00211 0.02045 5 R5 0.05363 -0.00627 0.00097 0.02470 6 R6 -0.00274 -0.00480 0.00300 0.02693 7 R7 0.02730 -0.00275 -0.00078 0.02953 8 R8 -0.07875 -0.03749 -0.00120 0.03019 9 R9 -0.06677 -0.02266 -0.00013 0.03214 10 R10 0.00097 0.00085 -0.00038 0.03238 11 R11 -0.01011 0.00519 0.00046 0.03540 12 R12 -0.08178 -0.03109 0.00049 0.03690 13 R13 -0.09168 -0.04190 0.00238 0.03708 14 R14 -0.07044 -0.07071 0.00018 0.03848 15 R15 0.00417 0.00038 0.00062 0.04133 16 R16 0.10136 -0.01753 0.00058 0.04227 17 R17 -0.00424 -0.00702 -0.00028 0.04524 18 R18 -0.08037 -0.01115 -0.00028 0.04803 19 R19 0.00035 -0.06169 0.00101 0.04927 20 R20 -0.08787 -0.02098 -0.00019 0.05237 21 R21 0.00135 0.00014 -0.00057 0.05324 22 R22 0.12166 -0.01274 0.00148 0.05496 23 R23 -0.20652 0.01527 -0.00087 0.05806 24 R24 -0.01485 -0.00076 0.00049 0.06460 25 R25 -0.22666 0.01849 -0.00094 0.06578 26 R26 -0.01576 -0.00818 -0.00152 0.06834 27 R27 -0.00268 -0.00015 -0.00214 0.06979 28 R28 -0.00781 0.00174 0.00339 0.07329 29 R29 -0.01820 -0.00211 -0.00134 0.07423 30 R30 0.23204 0.01166 0.00188 0.07871 31 R31 -0.00883 0.00207 -0.00309 0.07946 32 R32 -0.00483 -0.00029 -0.00141 0.08482 33 R33 0.01115 0.00100 -0.00119 0.08630 34 R34 0.00594 0.00242 0.00693 0.09455 35 R35 -0.04185 -0.02980 0.00472 0.09525 36 R36 -0.04493 -0.03013 0.00050 0.10823 37 R37 0.01181 -0.00278 -0.00189 0.11527 38 R38 -0.00040 -0.00125 0.00112 0.11791 39 R39 -0.07101 -0.03271 0.00041 0.12723 40 R40 -0.04439 -0.08639 0.00409 0.13681 41 R41 -0.13257 0.00759 0.00510 0.16523 42 A1 -0.02414 -0.01204 -0.00058 0.18650 43 A2 0.02017 0.01187 -0.00285 0.20462 44 A3 -0.02967 -0.00893 -0.00030 0.21771 45 A4 -0.00604 0.00675 0.00045 0.23606 46 A5 -0.00506 -0.01170 -0.00506 0.24675 47 A6 -0.01217 -0.01189 0.00264 0.24850 48 A7 -0.05679 -0.00799 -0.00034 0.26112 49 A8 -0.00141 -0.00910 0.00054 0.26421 50 A9 0.02082 0.01240 -0.00066 0.27643 51 A10 -0.04413 0.00442 -0.00124 0.28996 52 A11 0.01411 -0.01107 0.00008 0.31311 53 A12 -0.00321 -0.01544 0.00135 0.33708 54 A13 -0.00116 0.00226 -0.00092 0.33715 55 A14 0.00689 0.01847 -0.00201 0.34332 56 A15 -0.00034 0.00205 0.00535 0.34708 57 A16 -0.00527 -0.00199 -0.00039 0.36365 58 A17 0.00204 -0.00428 0.00043 0.37229 59 A18 0.01090 -0.01334 -0.00001 0.37313 60 A19 0.01223 -0.00889 -0.00120 0.41156 61 A20 0.01418 -0.00099 0.00059 0.72053 62 A21 0.00897 0.00509 -0.01740 0.82993 63 A22 0.01618 0.00698 -0.00868 1.00933 64 A23 -0.01290 -0.00397 0.000001000.00000 65 A24 0.01001 0.00661 0.000001000.00000 66 A25 0.00249 0.00638 0.000001000.00000 67 A26 0.01758 0.00717 0.000001000.00000 68 A27 0.00814 -0.00084 0.000001000.00000 69 A28 -0.02343 -0.00044 0.000001000.00000 70 A29 0.02058 -0.02725 0.000001000.00000 71 A30 -0.02094 0.01244 0.000001000.00000 72 A31 0.00965 -0.00393 0.000001000.00000 73 A32 0.03616 0.03799 0.000001000.00000 74 A33 -0.04216 0.01376 0.000001000.00000 75 A34 -0.02168 -0.00899 0.000001000.00000 76 A35 -0.00598 0.03247 0.000001000.00000 77 A36 0.01790 0.03589 0.000001000.00000 78 A37 -0.00045 0.04325 0.000001000.00000 79 A38 -0.02133 0.00443 0.000001000.00000 80 A39 -0.02778 0.01879 0.000001000.00000 81 A40 -0.03454 0.02495 0.000001000.00000 82 A41 -0.01865 -0.01450 0.000001000.00000 83 A42 -0.02076 0.00126 0.000001000.00000 84 A43 -0.01307 0.00154 0.000001000.00000 85 A44 0.02933 0.01110 0.000001000.00000 86 A45 0.04247 0.01616 0.000001000.00000 87 A46 -0.03452 -0.00053 0.000001000.00000 88 A47 0.01335 0.00136 0.000001000.00000 89 A48 0.02543 0.02507 0.000001000.00000 90 A49 0.02660 0.01216 0.000001000.00000 91 A50 0.04255 0.00200 0.000001000.00000 92 A51 -0.01395 -0.01136 0.000001000.00000 93 A52 -0.08601 0.00943 0.000001000.00000 94 A53 -0.07975 -0.03140 0.000001000.00000 95 A54 0.09456 -0.01081 0.000001000.00000 96 A55 -0.06785 0.00561 0.000001000.00000 97 A56 0.00578 0.00883 0.000001000.00000 98 A57 0.12824 0.03703 0.000001000.00000 99 A58 -0.01101 0.00084 0.000001000.00000 100 A59 -0.02036 0.00386 0.000001000.00000 101 A60 0.09949 0.00052 0.000001000.00000 102 A61 -0.20578 -0.00171 0.000001000.00000 103 A62 -0.04964 -0.01164 0.000001000.00000 104 A63 0.00386 0.00065 0.000001000.00000 105 A64 0.05578 0.00343 0.000001000.00000 106 A65 0.01360 0.00624 0.000001000.00000 107 A66 0.00249 -0.00525 0.000001000.00000 108 A67 0.01195 0.00803 0.000001000.00000 109 A68 0.00953 -0.00273 0.000001000.00000 110 A69 0.00050 0.00391 0.000001000.00000 111 A70 0.03384 -0.00174 0.000001000.00000 112 A71 0.06007 0.00617 0.000001000.00000 113 A72 0.00490 -0.00980 0.000001000.00000 114 A73 0.00357 -0.00137 0.000001000.00000 115 A74 -0.01494 -0.00625 0.000001000.00000 116 A75 0.01308 0.00863 0.000001000.00000 117 A76 0.01106 0.00567 0.000001000.00000 118 A77 0.00921 0.00536 0.000001000.00000 119 A78 -0.00086 0.00260 0.000001000.00000 120 A79 -0.00365 -0.00509 0.000001000.00000 121 A80 -0.01811 -0.00670 0.000001000.00000 122 A81 0.05282 0.00779 0.000001000.00000 123 A82 -0.01915 -0.00337 0.000001000.00000 124 A83 0.00281 -0.00273 0.000001000.00000 125 A84 -0.00493 -0.00115 0.000001000.00000 126 A85 0.00540 0.00384 0.000001000.00000 127 A86 0.01343 0.00948 0.000001000.00000 128 A87 0.01234 0.01107 0.000001000.00000 129 A88 0.01665 0.01520 0.000001000.00000 130 A89 -0.00010 -0.00500 0.000001000.00000 131 A90 -0.05018 -0.03055 0.000001000.00000 132 A91 0.00277 -0.01499 0.000001000.00000 133 A92 -0.03676 -0.02760 0.000001000.00000 134 A93 0.16771 0.00846 0.000001000.00000 135 D1 -0.04268 0.00017 0.000001000.00000 136 D2 -0.05305 0.00458 0.000001000.00000 137 D3 -0.03621 0.00036 0.000001000.00000 138 D4 -0.05090 -0.01346 0.000001000.00000 139 D5 -0.06127 -0.00905 0.000001000.00000 140 D6 -0.04443 -0.01327 0.000001000.00000 141 D7 -0.04722 -0.00550 0.000001000.00000 142 D8 -0.05759 -0.00109 0.000001000.00000 143 D9 -0.04075 -0.00531 0.000001000.00000 144 D10 -0.00927 0.01931 0.000001000.00000 145 D11 -0.01964 0.02372 0.000001000.00000 146 D12 -0.00280 0.01950 0.000001000.00000 147 D13 0.03015 -0.00244 0.000001000.00000 148 D14 0.02189 -0.00475 0.000001000.00000 149 D15 0.00733 -0.00542 0.000001000.00000 150 D16 0.05838 0.05028 0.000001000.00000 151 D17 -0.09926 0.07350 0.000001000.00000 152 D18 -0.04803 0.06302 0.000001000.00000 153 D19 0.04210 0.06225 0.000001000.00000 154 D20 0.03860 0.03708 0.000001000.00000 155 D21 -0.11904 0.06030 0.000001000.00000 156 D22 -0.06781 0.04981 0.000001000.00000 157 D23 0.02233 0.04904 0.000001000.00000 158 D24 0.06131 0.03842 0.000001000.00000 159 D25 -0.09633 0.06164 0.000001000.00000 160 D26 -0.04510 0.05115 0.000001000.00000 161 D27 0.04504 0.05039 0.000001000.00000 162 D28 0.03401 0.04079 0.000001000.00000 163 D29 -0.12363 0.06401 0.000001000.00000 164 D30 -0.07240 0.05353 0.000001000.00000 165 D31 0.01773 0.05276 0.000001000.00000 166 D32 0.03357 0.02178 0.000001000.00000 167 D33 -0.12406 0.04500 0.000001000.00000 168 D34 -0.07284 0.03452 0.000001000.00000 169 D35 0.01730 0.03375 0.000001000.00000 170 D36 -0.02904 -0.00683 0.000001000.00000 171 D37 -0.01588 -0.00097 0.000001000.00000 172 D38 -0.02686 -0.00877 0.000001000.00000 173 D39 -0.01369 -0.00290 0.000001000.00000 174 D40 -0.01437 0.00258 0.000001000.00000 175 D41 -0.00120 0.00844 0.000001000.00000 176 D42 -0.00376 0.01070 0.000001000.00000 177 D43 -0.00469 0.01772 0.000001000.00000 178 D44 0.00007 0.03020 0.000001000.00000 179 D45 0.01718 0.01915 0.000001000.00000 180 D46 0.00205 -0.00478 0.000001000.00000 181 D47 0.00112 0.00223 0.000001000.00000 182 D48 0.00589 0.01472 0.000001000.00000 183 D49 0.02299 0.00367 0.000001000.00000 184 D50 -0.01044 0.01011 0.000001000.00000 185 D51 -0.01137 0.01712 0.000001000.00000 186 D52 -0.00661 0.02961 0.000001000.00000 187 D53 0.01050 0.01856 0.000001000.00000 188 D54 0.00274 -0.00135 0.000001000.00000 189 D55 0.00115 -0.00417 0.000001000.00000 190 D56 -0.01485 -0.00494 0.000001000.00000 191 D57 -0.00254 -0.00349 0.000001000.00000 192 D58 -0.01004 -0.01311 0.000001000.00000 193 D59 0.00227 -0.01166 0.000001000.00000 194 D60 0.04863 0.00588 0.000001000.00000 195 D61 0.01088 -0.02578 0.000001000.00000 196 D62 0.04706 0.01138 0.000001000.00000 197 D63 0.01491 -0.00624 0.000001000.00000 198 D64 0.04657 0.00276 0.000001000.00000 199 D65 0.00881 -0.02890 0.000001000.00000 200 D66 0.04500 0.00825 0.000001000.00000 201 D67 0.01285 -0.00937 0.000001000.00000 202 D68 0.03149 -0.00063 0.000001000.00000 203 D69 -0.00627 -0.03229 0.000001000.00000 204 D70 0.02991 0.00487 0.000001000.00000 205 D71 -0.00224 -0.01275 0.000001000.00000 206 D72 -0.00488 -0.00230 0.000001000.00000 207 D73 -0.00997 0.00221 0.000001000.00000 208 D74 0.00701 -0.00737 0.000001000.00000 209 D75 -0.00816 0.00920 0.000001000.00000 210 D76 0.01117 -0.00046 0.000001000.00000 211 D77 -0.01068 0.00085 0.000001000.00000 212 D78 -0.01410 0.01599 0.000001000.00000 213 D79 -0.00979 -0.00756 0.000001000.00000 214 D80 0.01606 -0.02378 0.000001000.00000 215 D81 -0.00860 0.00936 0.000001000.00000 216 D82 -0.00261 0.00031 0.000001000.00000 217 D83 0.00539 0.05999 0.000001000.00000 218 D84 -0.00216 0.04821 0.000001000.00000 219 D85 -0.05944 0.04831 0.000001000.00000 220 D86 0.00419 0.05673 0.000001000.00000 221 D87 -0.00336 0.04495 0.000001000.00000 222 D88 -0.06063 0.04504 0.000001000.00000 223 D89 -0.01674 0.11460 0.000001000.00000 224 D90 -0.02429 0.10282 0.000001000.00000 225 D91 -0.08157 0.10292 0.000001000.00000 226 D92 0.00349 0.03639 0.000001000.00000 227 D93 -0.00406 0.02461 0.000001000.00000 228 D94 -0.06133 0.02471 0.000001000.00000 229 D95 -0.21886 0.44797 0.000001000.00000 230 D96 -0.22641 0.43619 0.000001000.00000 231 D97 -0.28369 0.43628 0.000001000.00000 232 D98 0.02000 0.03374 0.000001000.00000 233 D99 0.01245 0.02196 0.000001000.00000 234 D100 -0.04483 0.02205 0.000001000.00000 235 D101 0.04843 -0.07505 0.000001000.00000 236 D102 0.03373 -0.07217 0.000001000.00000 237 D103 0.04094 0.00520 0.000001000.00000 238 D104 0.02625 0.00809 0.000001000.00000 239 D105 -0.00709 0.00531 0.000001000.00000 240 D106 0.22526 -0.40001 0.000001000.00000 241 D107 0.00108 0.01195 0.000001000.00000 242 D108 -0.01101 0.00750 0.000001000.00000 243 D109 -0.01437 -0.00900 0.000001000.00000 244 D110 0.05021 0.02598 0.000001000.00000 245 D111 0.00221 0.01198 0.000001000.00000 246 D112 -0.00115 -0.00452 0.000001000.00000 247 D113 0.06342 0.03046 0.000001000.00000 248 D114 -0.07671 -0.02530 0.000001000.00000 249 D115 -0.08007 -0.04180 0.000001000.00000 250 D116 -0.01549 -0.00681 0.000001000.00000 251 D117 -0.00971 -0.00020 0.000001000.00000 252 D118 -0.01649 0.00501 0.000001000.00000 253 D119 0.04356 -0.03094 0.000001000.00000 254 D120 -0.02552 0.00538 0.000001000.00000 255 D121 -0.00877 0.00054 0.000001000.00000 256 D122 0.06091 0.03361 0.000001000.00000 257 D123 0.05413 0.03882 0.000001000.00000 258 D124 0.11418 0.00287 0.000001000.00000 259 D125 0.04510 0.03919 0.000001000.00000 260 D126 0.06185 0.03435 0.000001000.00000 261 D127 0.01513 0.00470 0.000001000.00000 262 D128 0.03050 0.00232 0.000001000.00000 263 D129 -0.00456 0.00245 0.000001000.00000 264 D130 -0.04679 -0.03731 0.000001000.00000 265 D131 -0.03142 -0.03969 0.000001000.00000 266 D132 -0.06648 -0.03955 0.000001000.00000 267 D133 -0.04179 -0.07450 0.000001000.00000 268 D134 -0.12025 -0.06970 0.000001000.00000 269 D135 0.06178 -0.09833 0.000001000.00000 270 D136 -0.01668 -0.09353 0.000001000.00000 271 D137 0.07602 -0.08967 0.000001000.00000 272 D138 -0.00244 -0.08487 0.000001000.00000 273 D139 -0.00928 0.00506 0.000001000.00000 274 D140 -0.01398 -0.00091 0.000001000.00000 275 D141 0.04717 0.00139 0.000001000.00000 276 D142 0.04247 -0.00458 0.000001000.00000 277 D143 -0.00171 0.02877 0.000001000.00000 278 D144 -0.00641 0.02281 0.000001000.00000 279 D145 -0.02085 0.00741 0.000001000.00000 280 D146 -0.02555 0.00144 0.000001000.00000 281 D147 -0.01218 -0.00263 0.000001000.00000 282 D148 -0.01688 -0.00860 0.000001000.00000 283 D149 0.00760 -0.02895 0.000001000.00000 284 D150 0.01610 -0.00775 0.000001000.00000 285 D151 0.00973 0.00800 0.000001000.00000 286 D152 -0.04334 -0.00302 0.000001000.00000 287 D153 -0.01565 -0.00344 0.000001000.00000 288 D154 0.01264 0.01175 0.000001000.00000 289 D155 -0.04043 0.00073 0.000001000.00000 290 D156 -0.01275 0.00032 0.000001000.00000 291 D157 0.02583 0.00324 0.000001000.00000 292 D158 0.01011 0.00875 0.000001000.00000 293 D159 0.01758 0.00093 0.000001000.00000 294 D160 0.00185 0.00644 0.000001000.00000 295 D161 0.00301 0.00027 0.000001000.00000 296 D162 -0.01271 0.00577 0.000001000.00000 297 D163 -0.03003 -0.00767 0.000001000.00000 298 D164 -0.00046 -0.00183 0.000001000.00000 299 D165 -0.00418 -0.02389 0.000001000.00000 300 D166 0.02538 -0.01805 0.000001000.00000 301 D167 -0.02285 0.00019 0.000001000.00000 302 D168 0.00671 0.00603 0.000001000.00000 303 D169 0.00923 0.00494 0.000001000.00000 304 D170 0.06927 -0.03101 0.000001000.00000 305 D171 -0.00136 -0.00311 0.000001000.00000 306 D172 -0.03642 -0.00297 0.000001000.00000 307 D173 -0.20121 -0.06901 0.000001000.00000 308 D174 -0.09764 -0.09284 0.000001000.00000 309 D175 -0.08340 -0.08418 0.000001000.00000 RFO step: Lambda0=3.912526562D-03 Lambda=-2.13224461D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.02010467 RMS(Int)= 0.00234638 Iteration 2 RMS(Cart)= 0.00131381 RMS(Int)= 0.00067325 Iteration 3 RMS(Cart)= 0.00001239 RMS(Int)= 0.00067308 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00067308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85557 0.00005 0.00000 0.00212 0.00288 2.85845 R2 2.91911 0.00725 0.00000 0.05358 0.05311 2.97221 R3 2.86620 0.00236 0.00000 0.01476 0.01571 2.88191 R4 4.53845 -0.00002 0.00000 0.03392 0.03424 4.57269 R5 4.07944 0.00647 0.00000 0.09628 0.09578 4.17522 R6 2.10780 0.00169 0.00000 0.00628 0.00628 2.11408 R7 2.55235 -0.00096 0.00000 -0.00097 -0.00165 2.55071 R8 5.16685 0.00587 0.00000 0.07852 0.07861 5.24546 R9 4.87477 0.00579 0.00000 0.06504 0.06501 4.93978 R10 2.06759 -0.00063 0.00000 -0.00114 -0.00114 2.06645 R11 2.87407 -0.00021 0.00000 0.00435 0.00311 2.87719 R12 4.54187 0.00407 0.00000 0.03852 0.03844 4.58031 R13 5.27415 0.00538 0.00000 0.07335 0.07321 5.34736 R14 5.28637 0.00264 0.00000 0.02014 0.02151 5.30788 R15 2.07078 -0.00111 0.00000 -0.00259 -0.00245 2.06834 R16 2.90408 0.00719 0.00000 0.02887 0.02902 2.93310 R17 2.86905 0.00124 0.00000 0.00734 0.00661 2.87566 R18 4.41576 0.00091 0.00000 0.01548 0.01563 4.43139 R19 3.93515 0.00793 0.00000 0.09646 0.09670 4.03185 R20 5.34736 0.00013 0.00000 0.01149 0.01064 5.35800 R21 2.11395 -0.00045 0.00000 -0.00013 0.00008 2.11402 R22 2.89041 -0.00011 0.00000 0.00869 0.00818 2.89859 R23 2.91918 -0.00841 0.00000 -0.00951 -0.00965 2.90952 R24 2.09913 -0.00171 0.00000 -0.00502 -0.00502 2.09411 R25 2.93903 -0.01281 0.00000 0.00121 0.00120 2.94022 R26 2.09794 -0.00205 0.00000 -0.00189 -0.00165 2.09629 R27 2.86079 0.00116 0.00000 0.01017 0.01079 2.87158 R28 2.10619 0.00026 0.00000 0.00079 0.00079 2.10698 R29 2.13647 -0.00116 0.00000 -0.01319 -0.01359 2.12288 R30 4.06341 0.00124 0.00000 0.01497 0.01537 4.07878 R31 2.11723 -0.00024 0.00000 -0.00097 -0.00097 2.11626 R32 2.12305 -0.00038 0.00000 -0.00801 -0.00814 2.11491 R33 2.63266 -0.00232 0.00000 0.00301 0.00280 2.63546 R34 2.30837 -0.00136 0.00000 -0.00041 0.00000 2.30837 R35 4.86511 0.00364 0.00000 0.06496 0.06528 4.93039 R36 4.98529 0.00462 0.00000 0.06451 0.06392 5.04922 R37 2.63846 -0.00128 0.00000 -0.00333 -0.00345 2.63501 R38 2.30327 -0.00061 0.00000 0.00023 0.00023 2.30350 R39 4.93433 0.00392 0.00000 0.06709 0.06536 4.99969 R40 4.82147 0.00445 0.00000 0.05085 0.05224 4.87371 R41 4.00884 0.00174 0.00000 0.02887 0.02942 4.03826 A1 1.79603 -0.00065 0.00000 0.01049 0.01030 1.80633 A2 1.85480 -0.00141 0.00000 -0.00652 -0.00602 1.84878 A3 2.30551 -0.00223 0.00000 -0.00975 -0.00958 2.29592 A4 2.04027 0.00005 0.00000 -0.02203 -0.02285 2.01742 A5 1.95067 0.00290 0.00000 0.00802 0.00743 1.95810 A6 1.81959 0.00114 0.00000 0.03105 0.03145 1.85104 A7 2.60957 -0.00083 0.00000 0.00447 0.00382 2.61339 A8 1.75066 0.00319 0.00000 0.01701 0.01625 1.76691 A9 1.99365 -0.00158 0.00000 -0.01623 -0.01659 1.97706 A10 1.03148 -0.00467 0.00000 -0.02234 -0.02202 1.00947 A11 1.53743 0.00232 0.00000 0.02120 0.02172 1.55915 A12 1.49540 0.00238 0.00000 0.04254 0.04289 1.53829 A13 1.98596 0.00068 0.00000 0.00258 0.00231 1.98827 A14 1.62285 -0.00217 0.00000 -0.01551 -0.01545 1.60739 A15 2.10518 -0.00122 0.00000 -0.00798 -0.00775 2.09742 A16 1.77369 -0.00064 0.00000 -0.00260 -0.00262 1.77107 A17 2.18837 0.00053 0.00000 0.00559 0.00563 2.19400 A18 1.64299 0.00178 0.00000 0.01521 0.01518 1.65817 A19 1.67453 0.00164 0.00000 0.00790 0.00788 1.68241 A20 2.00408 0.00016 0.00000 -0.00203 -0.00208 2.00200 A21 1.73355 -0.00031 0.00000 0.00087 0.00097 1.73452 A22 2.09835 -0.00087 0.00000 -0.00188 -0.00132 2.09702 A23 2.19120 0.00064 0.00000 0.00236 0.00266 2.19386 A24 1.63459 -0.00175 0.00000 -0.01421 -0.01405 1.62054 A25 2.06785 -0.00082 0.00000 0.00248 0.00216 2.07001 A26 0.81518 -0.00140 0.00000 -0.00741 -0.00692 0.80826 A27 1.61544 0.00113 0.00000 0.01921 0.01921 1.63464 A28 1.77070 -0.00085 0.00000 0.00810 0.00814 1.77884 A29 1.87962 -0.00072 0.00000 -0.02392 -0.02226 1.85736 A30 2.30727 -0.00272 0.00000 -0.01569 -0.01583 2.29144 A31 1.96693 0.00029 0.00000 -0.00153 -0.00216 1.96477 A32 1.94891 0.00192 0.00000 0.02596 0.02548 1.97439 A33 1.09176 -0.00283 0.00000 -0.00600 -0.00618 1.08559 A34 1.83847 0.00061 0.00000 0.02092 0.02122 1.85969 A35 2.60140 -0.00061 0.00000 0.01316 0.01317 2.61457 A36 1.76869 0.00248 0.00000 0.04223 0.04106 1.80974 A37 3.03776 -0.00091 0.00000 0.01580 0.01417 3.05193 A38 2.04085 -0.00111 0.00000 -0.02283 -0.02477 2.01608 A39 1.08643 -0.00396 0.00000 -0.02530 -0.02554 1.06090 A40 1.29918 -0.00332 0.00000 -0.01843 -0.01918 1.28000 A41 1.48790 0.00192 0.00000 0.02631 0.02712 1.51502 A42 1.91807 0.00013 0.00000 -0.00035 -0.00041 1.91766 A43 1.81600 -0.00014 0.00000 0.00026 0.00060 1.81660 A44 2.10670 -0.00141 0.00000 -0.02153 -0.02243 2.08427 A45 2.07063 -0.00086 0.00000 -0.02100 -0.02221 2.04842 A46 1.93068 -0.00147 0.00000 -0.01253 -0.01266 1.91802 A47 1.80304 0.00078 0.00000 0.00178 0.00153 1.80457 A48 2.05343 -0.00113 0.00000 -0.00440 -0.00442 2.04901 A49 2.00468 -0.00129 0.00000 -0.01823 -0.01829 1.98639 A50 1.93715 -0.00055 0.00000 -0.00934 -0.00951 1.92764 A51 1.97222 -0.00036 0.00000 -0.02603 -0.02877 1.94345 A52 1.84287 0.00038 0.00000 0.01751 0.01764 1.86051 A53 2.18889 -0.00041 0.00000 -0.02481 -0.02495 2.16393 A54 2.00653 -0.00104 0.00000 -0.03889 -0.03983 1.96671 A55 1.85166 0.00124 0.00000 0.03235 0.03202 1.88368 A56 1.83838 0.00067 0.00000 0.03748 0.03859 1.87696 A57 2.07266 -0.00011 0.00000 0.02283 0.02099 2.09365 A58 1.34204 0.00153 0.00000 0.03174 0.03264 1.37468 A59 1.93296 0.00004 0.00000 0.00580 0.00470 1.93766 A60 1.91485 -0.00015 0.00000 -0.00271 -0.00212 1.91273 A61 1.90482 -0.00011 0.00000 -0.00148 -0.00156 1.90326 A62 1.95391 -0.00053 0.00000 -0.01752 -0.01691 1.93700 A63 1.86467 0.00041 0.00000 0.00786 0.00782 1.87249 A64 1.21884 0.00115 0.00000 0.00468 0.00444 1.22328 A65 0.91695 -0.00084 0.00000 -0.01086 -0.01120 0.90576 A66 2.09214 0.00082 0.00000 0.00954 0.00922 2.10136 A67 0.93547 -0.00120 0.00000 -0.00871 -0.00895 0.92652 A68 1.93687 -0.00055 0.00000 0.00051 0.00011 1.93698 A69 2.28840 0.00152 0.00000 0.00392 0.00248 2.29088 A70 0.97068 0.00145 0.00000 0.00137 0.00142 0.97209 A71 1.60263 0.00054 0.00000 -0.00210 -0.00228 1.60035 A72 2.01879 -0.00035 0.00000 -0.00098 0.00105 2.01983 A73 2.49059 0.00046 0.00000 0.00493 0.00456 2.49515 A74 1.62017 0.00165 0.00000 0.01973 0.01994 1.64011 A75 0.99014 -0.00132 0.00000 -0.01284 -0.01324 0.97690 A76 1.47038 -0.00076 0.00000 -0.01431 -0.01436 1.45601 A77 1.58927 -0.00037 0.00000 -0.00474 -0.00487 1.58440 A78 1.90328 -0.00021 0.00000 0.00765 0.00764 1.91092 A79 1.94827 0.00045 0.00000 0.00206 0.00215 1.95042 A80 1.98011 -0.00054 0.00000 0.00271 0.00293 1.98304 A81 1.13859 0.00085 0.00000 0.00347 0.00346 1.14205 A82 2.02878 0.00017 0.00000 0.00830 0.00833 2.03712 A83 1.92274 0.00056 0.00000 -0.00171 -0.00182 1.92092 A84 2.32505 -0.00027 0.00000 -0.00299 -0.00307 2.32198 A85 2.02953 -0.00012 0.00000 0.00751 0.00737 2.03690 A86 0.83859 -0.00058 0.00000 -0.00654 -0.00692 0.83168 A87 0.86066 -0.00078 0.00000 -0.00370 -0.00402 0.85665 A88 1.00066 -0.00135 0.00000 -0.01192 -0.01234 0.98832 A89 1.72139 0.00098 0.00000 0.00045 0.00049 1.72188 A90 1.78951 0.00197 0.00000 0.04979 0.05051 1.84002 A91 1.77255 0.00233 0.00000 -0.00456 -0.00420 1.76835 A92 1.87933 0.00116 0.00000 0.03562 0.03558 1.91491 A93 1.89069 0.00037 0.00000 0.00853 0.00852 1.89921 D1 -1.06665 -0.00111 0.00000 0.00346 0.00327 -1.06338 D2 0.30193 -0.00187 0.00000 -0.00145 -0.00175 0.30017 D3 1.98774 -0.00125 0.00000 0.00602 0.00583 1.99357 D4 0.98571 0.00127 0.00000 0.01447 0.01373 0.99944 D5 2.35429 0.00051 0.00000 0.00956 0.00870 2.36300 D6 -2.24308 0.00113 0.00000 0.01703 0.01629 -2.22679 D7 -1.12593 -0.00016 0.00000 0.00370 0.00345 -1.12248 D8 0.24265 -0.00093 0.00000 -0.00121 -0.00157 0.24108 D9 1.92847 -0.00030 0.00000 0.00626 0.00601 1.93447 D10 -3.04842 -0.00209 0.00000 -0.03078 -0.03060 -3.07902 D11 -1.67984 -0.00286 0.00000 -0.03569 -0.03562 -1.71546 D12 0.00597 -0.00223 0.00000 -0.02822 -0.02804 -0.02207 D13 0.96564 0.00067 0.00000 -0.00844 -0.00820 0.95744 D14 -1.01777 0.00142 0.00000 -0.00992 -0.01002 -1.02779 D15 3.10343 0.00093 0.00000 -0.01495 -0.01507 3.08836 D16 -1.03099 -0.00049 0.00000 0.01558 0.01598 -1.01502 D17 2.96857 0.00176 0.00000 0.10089 0.10066 3.06923 D18 0.96804 0.00091 0.00000 0.05869 0.05889 1.02693 D19 -0.51214 -0.00117 0.00000 0.01243 0.01256 -0.49958 D20 0.91565 -0.00066 0.00000 0.02814 0.02830 0.94395 D21 -1.36798 0.00159 0.00000 0.11345 0.11299 -1.25499 D22 2.91468 0.00074 0.00000 0.07125 0.07122 2.98590 D23 1.43450 -0.00134 0.00000 0.02499 0.02488 1.45939 D24 0.64064 0.00116 0.00000 0.03461 0.03518 0.67582 D25 -1.64299 0.00341 0.00000 0.11992 0.11987 -1.52312 D26 2.63967 0.00256 0.00000 0.07772 0.07810 2.71777 D27 1.15949 0.00048 0.00000 0.03146 0.03177 1.19126 D28 1.40755 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-0.00067 0.00096 2.84824 D120 2.47169 -0.00075 0.00000 -0.00851 -0.00858 2.46311 D121 1.65804 0.00062 0.00000 0.00641 0.00671 1.66475 D122 -2.42065 -0.00216 0.00000 -0.04475 -0.04465 -2.46530 D123 2.42062 -0.00442 0.00000 -0.06607 -0.06599 2.35462 D124 -1.03740 -0.00211 0.00000 -0.05277 -0.05123 -1.08863 D125 -1.41299 -0.00384 0.00000 -0.06061 -0.06077 -1.47375 D126 -2.22664 -0.00247 0.00000 -0.04570 -0.04548 -2.27211 D127 -1.46943 0.00001 0.00000 0.00648 0.00671 -1.46272 D128 -0.25955 0.00081 0.00000 0.02140 0.02164 -0.23791 D129 3.00604 -0.00102 0.00000 -0.00880 -0.00855 2.99749 D130 2.55469 0.00174 0.00000 0.02331 0.02348 2.57817 D131 -2.51862 0.00254 0.00000 0.03823 0.03841 -2.48021 D132 0.74698 0.00071 0.00000 0.00803 0.00821 0.75519 D133 0.10069 0.00029 0.00000 -0.03850 -0.03793 0.06276 D134 -2.04244 0.00083 0.00000 -0.02676 -0.02666 -2.06910 D135 2.36633 -0.00164 0.00000 -0.11852 -0.11776 2.24857 D136 0.22320 -0.00110 0.00000 -0.10677 -0.10649 0.11671 D137 -1.89284 -0.00057 0.00000 -0.07236 -0.07196 -1.96480 D138 2.24721 -0.00003 0.00000 -0.06061 -0.06069 2.18652 D139 0.17540 0.00058 0.00000 0.01204 0.01195 0.18735 D140 -0.96122 0.00047 0.00000 0.02117 0.02145 -0.93977 D141 0.94508 0.00241 0.00000 0.01814 0.01788 0.96296 D142 -0.19155 0.00229 0.00000 0.02727 0.02738 -0.16416 D143 -1.93339 0.00010 0.00000 0.00615 0.00530 -1.92810 D144 -3.07002 -0.00002 0.00000 0.01528 0.01480 -3.05522 D145 -0.10806 0.00084 0.00000 0.01669 0.01676 -0.09130 D146 -1.24469 0.00072 0.00000 0.02582 0.02626 -1.21842 D147 -0.67881 0.00122 0.00000 0.01274 0.01260 -0.66622 D148 -1.81544 0.00111 0.00000 0.02187 0.02210 -1.79334 D149 2.63299 -0.00003 0.00000 0.00055 0.00238 2.63537 D150 -2.76926 -0.00150 0.00000 -0.01112 -0.00968 -2.77894 D151 0.00542 0.00062 0.00000 -0.00661 -0.00689 -0.00147 D152 -0.72601 -0.00130 0.00000 -0.01688 -0.01684 -0.74285 D153 2.31488 0.00016 0.00000 0.00694 0.00715 2.32203 D154 1.01573 0.00027 0.00000 -0.02020 -0.02069 0.99505 D155 0.28430 -0.00165 0.00000 -0.03047 -0.03064 0.25366 D156 -2.95800 -0.00019 0.00000 -0.00665 -0.00665 -2.96464 D157 -0.93931 -0.00079 0.00000 -0.00395 -0.00366 -0.94297 D158 -3.05176 -0.00099 0.00000 0.00365 0.00383 -3.04793 D159 -2.92272 -0.00005 0.00000 -0.00543 -0.00548 -2.92821 D160 1.24801 -0.00024 0.00000 0.00217 0.00201 1.25002 D161 1.19848 -0.00053 0.00000 -0.01046 -0.01053 1.18795 D162 -0.91397 -0.00073 0.00000 -0.00286 -0.00304 -0.91701 D163 0.83231 0.00036 0.00000 -0.00339 -0.00343 0.82888 D164 2.96209 0.00040 0.00000 -0.00993 -0.01046 2.95163 D165 2.83014 -0.00014 0.00000 -0.01613 -0.01427 2.81587 D166 -1.32327 -0.00010 0.00000 -0.02266 -0.02130 -1.34457 D167 -1.22076 0.00016 0.00000 -0.01286 -0.01274 -1.23349 D168 0.90902 0.00021 0.00000 -0.01939 -0.01977 0.88925 D169 -1.95238 -0.00176 0.00000 -0.01381 -0.01370 -1.96608 D170 0.87279 0.00055 0.00000 -0.00051 0.00107 0.87386 D171 1.74221 0.00031 0.00000 0.00684 0.00700 1.74922 D172 -1.27538 -0.00152 0.00000 -0.02337 -0.02319 -1.29857 D173 2.18914 0.00041 0.00000 -0.03152 -0.03161 2.15753 D174 -1.82841 -0.00153 0.00000 -0.11154 -0.11144 -1.93985 D175 0.19560 -0.00046 0.00000 -0.06538 -0.06564 0.12996 Item Value Threshold Converged? Maximum Force 0.012808 0.000450 NO RMS Force 0.001952 0.000300 NO Maximum Displacement 0.128561 0.001800 NO RMS Displacement 0.021170 0.001200 NO Predicted change in Energy=-9.855399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567516 0.728825 2.524609 2 6 0 -0.905901 2.088965 2.542556 3 6 0 0.442160 2.042511 2.492910 4 6 0 1.027384 0.640414 2.394073 5 6 0 0.422820 0.134187 1.057158 6 6 0 -1.108045 0.115255 1.151217 7 6 0 -0.993884 -0.031332 3.715767 8 6 0 0.518961 -0.124413 3.607426 9 6 0 0.729322 1.364475 0.183671 10 8 0 -0.445616 2.014125 -0.193771 11 6 0 -1.544025 1.230267 0.157491 12 8 0 -2.627615 1.578727 -0.278708 13 1 0 -1.617675 -0.856123 0.986100 14 1 0 0.965527 -0.803578 0.824632 15 8 0 1.761806 1.994791 0.013863 16 1 0 -2.685981 0.735808 2.501670 17 1 0 -1.478766 -1.028518 3.832635 18 1 0 0.851581 -1.191923 3.544851 19 1 0 2.137913 0.647128 2.259347 20 1 0 1.105480 2.899275 2.338225 21 1 0 -1.514770 2.996781 2.512105 22 1 0 -1.238497 0.573381 4.630356 23 1 0 0.974594 0.312234 4.531688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512627 0.000000 3 C 2.401161 1.349775 0.000000 4 C 2.599684 2.420318 1.522541 0.000000 5 C 2.543314 2.791606 2.388191 1.552129 0.000000 6 C 1.572828 2.423266 2.813822 2.525973 1.533869 7 C 1.525041 2.424836 2.803289 2.506720 3.017060 8 C 2.500779 2.839582 2.437951 1.521736 2.565148 9 C 3.340585 2.960267 2.423795 2.344991 1.539653 10 O 3.209399 2.775778 2.829700 3.279290 2.419332 11 C 2.419761 2.614019 3.171569 3.458665 2.424720 12 O 3.115241 3.344274 4.161788 4.624197 3.629929 13 H 2.209431 3.406277 3.862056 3.349380 2.269225 14 H 3.413867 3.849716 3.340253 2.133562 1.108153 15 O 4.357855 3.676931 2.808811 2.835333 2.518570 16 H 1.118722 2.236379 3.390106 3.716148 3.480403 17 H 2.192501 3.422160 3.862129 3.337002 3.559661 18 H 3.253028 3.854551 3.425750 2.170865 2.851494 19 H 3.715810 3.379928 2.208444 1.118692 2.156365 20 H 3.448261 2.178074 1.094516 2.260900 3.122959 21 H 2.268604 1.093516 2.177286 3.468276 3.750409 22 H 2.136957 2.601254 3.090571 3.184285 3.964923 23 H 3.265614 3.263386 2.726529 2.163305 3.522572 6 7 8 9 10 6 C 0.000000 7 C 2.571272 0.000000 8 C 2.955936 1.519573 0.000000 9 C 2.423347 4.170542 3.739404 0.000000 10 O 2.419402 4.446232 4.466861 1.394627 0.000000 11 C 1.555898 3.815183 4.241830 2.277455 1.394388 12 O 2.548631 4.606213 5.282391 3.395397 2.226635 13 H 1.109307 2.918986 3.460053 3.329165 3.317249 14 H 2.291422 3.576915 2.899074 2.273121 3.311785 15 O 3.614177 5.040149 4.353089 1.221539 2.217250 16 H 2.167646 2.219398 3.497761 4.175241 3.730781 17 H 2.938649 1.114965 2.204323 4.890501 5.151409 18 H 3.358323 2.186762 1.119879 4.224647 5.093010 19 H 3.470892 3.519890 2.243569 2.609051 3.815899 20 H 3.749593 3.859199 3.331301 2.671930 3.098450 21 H 3.212574 3.299939 3.882994 3.622427 3.070906 22 H 3.511596 1.123382 2.149875 4.926576 5.096724 23 H 3.975396 2.158396 1.119161 4.480248 5.219520 11 12 13 14 15 11 C 0.000000 12 O 1.218959 0.000000 13 H 2.246117 2.923732 0.000000 14 H 3.298401 4.450101 2.588776 0.000000 15 O 3.396122 4.418792 4.527013 3.020311 0.000000 16 H 2.654002 2.905928 2.443864 4.302984 5.249480 17 H 4.314284 5.002071 2.855132 3.882428 5.850190 18 H 4.804179 5.865228 3.571721 2.750161 4.842678 19 H 4.279546 5.479038 4.240916 2.353178 2.645723 20 H 3.815896 4.746386 4.831856 4.002709 2.579054 21 H 2.943744 3.322339 4.145377 4.841711 4.240419 22 H 4.531155 5.199930 3.932920 4.608392 5.686320 23 H 5.130285 6.141646 4.544900 3.871354 4.884818 16 17 18 19 20 16 H 0.000000 17 H 2.518269 0.000000 18 H 4.161577 2.353729 0.000000 19 H 4.830791 4.285253 2.586364 0.000000 20 H 4.368350 4.933472 4.272974 2.478771 0.000000 21 H 2.546339 4.236523 4.920510 4.350500 2.627823 22 H 2.579321 1.805593 2.943306 4.126412 4.019686 23 H 4.207161 2.881886 1.803182 2.574684 3.394288 21 22 23 21 H 0.000000 22 H 3.230508 0.000000 23 H 4.181201 2.230629 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 0.850452 -1.367509 0.206619 2 6 0 0.456071 -0.532100 1.404364 3 6 0 0.627587 0.794860 1.226455 4 6 0 1.148210 1.190534 -0.148509 5 6 0 0.024095 0.664433 -1.080545 6 6 0 -0.109368 -0.856147 -0.929622 7 6 0 2.310243 -1.029425 -0.077035 8 6 0 2.469861 0.459611 -0.334712 9 6 0 -1.190408 1.224653 -0.317875 10 8 0 -1.952924 0.194752 0.232453 11 6 0 -1.500761 -1.030696 -0.255548 12 8 0 -2.190883 -2.005570 -0.012212 13 1 0 0.027361 -1.473565 -1.841029 14 1 0 0.242344 1.095375 -2.077871 15 8 0 -1.428775 2.345414 0.105484 16 1 0 0.661241 -2.466124 0.300349 17 1 0 2.718449 -1.655201 -0.904633 18 1 0 2.861127 0.648270 -1.366917 19 1 0 1.186777 2.299536 -0.290279 20 1 0 0.263703 1.581214 1.895186 21 1 0 -0.001529 -1.005057 2.277686 22 1 0 2.885145 -1.282764 0.854250 23 1 0 3.220162 0.872259 0.385906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3330904 0.9894593 0.7153352 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 481.2878920165 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=895364. SCF Done: E(RAM1) = -0.123538691682 A.U. after 12 cycles Convg = 0.8977D-08 -V/T = 0.9974 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 0.010201394 -0.001674204 -0.010091768 2 6 0.001984417 -0.000756150 0.006053741 3 6 -0.001689232 0.002657018 0.008057031 4 6 -0.011835473 0.015528733 0.011360719 5 6 0.006984437 0.009622959 0.009064032 6 6 -0.009927807 0.021879678 0.000300188 7 6 -0.004503088 0.002096572 -0.001841295 8 6 0.005945000 -0.010347758 -0.004950300 9 6 -0.003141301 -0.004275047 -0.001716237 10 8 -0.000851649 -0.006761005 -0.017667179 11 6 0.004427302 -0.017592018 0.007214358 12 8 0.000989386 -0.001715969 -0.000252403 13 1 0.004162004 -0.000810638 -0.004251332 14 1 -0.008009795 -0.003062985 -0.012177335 15 8 0.002431560 -0.005229340 -0.012645483 16 1 0.001711571 0.003931952 0.005733639 17 1 0.001550450 -0.002004231 -0.002257887 18 1 -0.000855822 -0.000463251 -0.000523515 19 1 0.000136561 -0.000501930 0.008404646 20 1 0.000405270 0.001377300 0.007111460 21 1 -0.000111348 -0.000236920 0.002818333 22 1 -0.002637493 -0.002118221 0.001904626 23 1 0.002633658 0.000455457 0.000351959 ------------------------------------------------------------------- Cartesian Forces: Max 0.021879678 RMS 0.006888975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011440095 RMS 0.001512414 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 --- -0.00648 0.00367 0.01058 0.02035 0.02454 Eigenvalues --- 0.02860 0.02927 0.03023 0.03183 0.03205 Eigenvalues --- 0.03529 0.03682 0.03693 0.03838 0.04129 Eigenvalues --- 0.04246 0.04543 0.04814 0.04920 0.05187 Eigenvalues --- 0.05289 0.05626 0.05806 0.06483 0.06635 Eigenvalues --- 0.06890 0.07142 0.07395 0.07474 0.07864 Eigenvalues --- 0.08000 0.08417 0.08603 0.09397 0.09679 Eigenvalues --- 0.10792 0.11655 0.12055 0.12726 0.13949 Eigenvalues --- 0.16746 0.18599 0.20439 0.21673 0.23732 Eigenvalues --- 0.24631 0.24880 0.26089 0.26416 0.27673 Eigenvalues --- 0.29143 0.31343 0.33714 0.33725 0.34350 Eigenvalues --- 0.34751 0.36442 0.37230 0.37319 0.41257 Eigenvalues --- 0.73380 0.83105 1.009621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D95 D96 D97 D106 D89 1 0.45543 0.44655 0.44372 -0.39741 0.10603 D90 D91 D175 D137 D138 1 0.09714 0.09431 -0.09125 -0.09025 -0.08748 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00975 -0.00514 -0.00289 -0.00648 2 R2 0.10671 -0.02551 0.00748 0.00367 3 R3 0.00296 -0.01300 0.01502 0.01058 4 R4 -0.05938 0.00700 0.00172 0.02035 5 R5 0.03785 -0.06532 0.00032 0.02454 6 R6 -0.00256 -0.00985 0.00202 0.02860 7 R7 0.02455 -0.00640 0.00007 0.02927 8 R8 -0.06600 -0.01587 -0.00116 0.03023 9 R9 -0.05827 -0.02186 0.00022 0.03183 10 R10 0.00083 0.00096 0.00008 0.03205 11 R11 -0.00481 0.00456 -0.00003 0.03529 12 R12 -0.06764 -0.02485 0.00130 0.03682 13 R13 -0.07593 -0.01605 -0.00162 0.03693 14 R14 -0.05757 -0.04926 0.00045 0.03838 15 R15 0.00363 0.00134 0.00080 0.04129 16 R16 0.08313 -0.04881 -0.00045 0.04246 17 R17 -0.00551 -0.01738 -0.00080 0.04543 18 R18 -0.06599 -0.00610 0.00024 0.04814 19 R19 -0.00530 -0.07821 -0.00025 0.04920 20 R20 -0.06845 -0.00318 -0.00060 0.05187 21 R21 0.00162 -0.00195 -0.00016 0.05289 22 R22 0.12539 -0.01970 -0.00242 0.05626 23 R23 -0.19389 0.01964 0.00010 0.05806 24 R24 -0.01320 0.00017 -0.00031 0.06483 25 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0.000001000.00000 282 D148 -0.01356 0.00298 0.000001000.00000 283 D149 0.00507 -0.02047 0.000001000.00000 284 D150 0.01148 -0.01152 0.000001000.00000 285 D151 0.00775 0.00048 0.000001000.00000 286 D152 -0.03433 0.01030 0.000001000.00000 287 D153 -0.01123 0.00642 0.000001000.00000 288 D154 0.01028 -0.00496 0.000001000.00000 289 D155 -0.03179 0.00486 0.000001000.00000 290 D156 -0.00869 0.00098 0.000001000.00000 291 D157 0.02467 -0.00020 0.000001000.00000 292 D158 0.00938 0.00543 0.000001000.00000 293 D159 0.01424 -0.00879 0.000001000.00000 294 D160 -0.00106 -0.00316 0.000001000.00000 295 D161 0.00077 -0.00197 0.000001000.00000 296 D162 -0.01452 0.00365 0.000001000.00000 297 D163 -0.02928 -0.00302 0.000001000.00000 298 D164 0.00019 -0.00038 0.000001000.00000 299 D165 -0.00269 -0.00990 0.000001000.00000 300 D166 0.02678 -0.00726 0.000001000.00000 301 D167 -0.01735 0.00930 0.000001000.00000 302 D168 0.01212 0.01194 0.000001000.00000 303 D169 0.00957 -0.00400 0.000001000.00000 304 D170 0.05928 -0.03584 0.000001000.00000 305 D171 -0.00186 0.00229 0.000001000.00000 306 D172 -0.03073 0.00662 0.000001000.00000 307 D173 -0.19490 -0.08100 0.000001000.00000 308 D174 -0.10021 -0.08057 0.000001000.00000 309 D175 -0.08436 -0.09125 0.000001000.00000 RFO step: Lambda0=1.100669779D-03 Lambda=-1.36603816D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.01750081 RMS(Int)= 0.00055298 Iteration 2 RMS(Cart)= 0.00038365 RMS(Int)= 0.00025529 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00025529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85845 -0.00182 0.00000 0.00361 0.00374 2.86219 R2 2.97221 -0.00215 0.00000 -0.06618 -0.06629 2.90593 R3 2.88191 -0.00229 0.00000 -0.00378 -0.00364 2.87827 R4 4.57269 -0.00335 0.00000 0.00052 0.00035 4.57304 R5 4.17522 -0.00050 0.00000 -0.00561 -0.00574 4.16948 R6 2.11408 -0.00180 0.00000 -0.00235 -0.00235 2.11173 R7 2.55071 -0.00245 0.00000 -0.00554 -0.00588 2.54482 R8 5.24546 0.00444 0.00000 0.09633 0.09628 5.34174 R9 4.93978 0.00194 0.00000 0.05587 0.05586 4.99564 R10 2.06645 -0.00021 0.00000 -0.00070 -0.00070 2.06575 R11 2.87719 -0.00120 0.00000 0.00354 0.00315 2.88033 R12 4.58031 0.00169 0.00000 0.04142 0.04149 4.62180 R13 5.34736 0.00399 0.00000 0.10006 0.09994 5.44730 R14 5.30788 0.00181 0.00000 0.04777 0.04783 5.35571 R15 2.06834 -0.00019 0.00000 -0.00068 -0.00072 2.06761 R16 2.93310 0.00023 0.00000 -0.02230 -0.02239 2.91071 R17 2.87566 -0.00257 0.00000 -0.00763 -0.00782 2.86784 R18 4.43139 -0.00019 0.00000 0.02225 0.02208 4.45347 R19 4.03185 0.00264 0.00000 0.05811 0.05820 4.09004 R20 5.35800 0.00091 0.00000 0.04034 0.04008 5.39808 R21 2.11402 -0.00065 0.00000 -0.00316 -0.00306 2.11097 R22 2.89859 -0.00201 0.00000 0.00258 0.00295 2.90154 R23 2.90952 -0.00587 0.00000 -0.00113 -0.00109 2.90844 R24 2.09411 0.00076 0.00000 0.00014 0.00067 2.09477 R25 2.94022 -0.01144 0.00000 0.00391 0.00440 2.94462 R26 2.09629 0.00015 0.00000 0.00102 0.00149 2.09778 R27 2.87158 -0.00165 0.00000 -0.00169 -0.00188 2.86970 R28 2.10698 0.00088 0.00000 0.00361 0.00361 2.11059 R29 2.12288 0.00107 0.00000 -0.00510 -0.00520 2.11769 R30 4.07878 0.00070 0.00000 0.02423 0.02427 4.10304 R31 2.11626 0.00022 0.00000 0.00026 0.00026 2.11652 R32 2.11491 0.00097 0.00000 -0.00092 -0.00063 2.11427 R33 2.63546 -0.00392 0.00000 0.00010 0.00000 2.63546 R34 2.30837 -0.00102 0.00000 -0.00077 -0.00072 2.30766 R35 4.93039 0.00174 0.00000 0.05784 0.05781 4.98820 R36 5.04922 0.00320 0.00000 0.07242 0.07244 5.12165 R37 2.63501 -0.00142 0.00000 -0.00354 -0.00364 2.63137 R38 2.30350 -0.00128 0.00000 -0.00086 -0.00086 2.30264 R39 4.99969 0.00391 0.00000 0.08502 0.08497 5.08466 R40 4.87371 0.00392 0.00000 0.08605 0.08626 4.95996 R41 4.03826 -0.00011 0.00000 0.01448 0.01461 4.05288 A1 1.80633 -0.00029 0.00000 0.01534 0.01544 1.82177 A2 1.84878 -0.00105 0.00000 -0.00125 -0.00145 1.84732 A3 2.29592 -0.00029 0.00000 0.00951 0.00929 2.30521 A4 2.01742 0.00003 0.00000 -0.02131 -0.02190 1.99552 A5 1.95810 0.00213 0.00000 0.00450 0.00442 1.96252 A6 1.85104 0.00054 0.00000 0.02728 0.02744 1.87848 A7 2.61339 -0.00079 0.00000 0.00630 0.00582 2.61921 A8 1.76691 0.00158 0.00000 0.00092 0.00102 1.76793 A9 1.97706 -0.00111 0.00000 -0.02122 -0.02139 1.95568 A10 1.00947 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1.78117 A29 1.85736 -0.00042 0.00000 -0.01083 -0.01089 1.84648 A30 2.29144 -0.00108 0.00000 -0.01486 -0.01512 2.27632 A31 1.96477 -0.00005 0.00000 -0.00542 -0.00584 1.95893 A32 1.97439 0.00115 0.00000 0.01383 0.01387 1.98826 A33 1.08559 -0.00203 0.00000 -0.00992 -0.01004 1.07555 A34 1.85969 0.00081 0.00000 0.02191 0.02187 1.88156 A35 2.61457 -0.00054 0.00000 0.00579 0.00569 2.62025 A36 1.80974 0.00115 0.00000 0.02393 0.02400 1.83374 A37 3.05193 -0.00090 0.00000 0.00121 0.00090 3.05283 A38 2.01608 -0.00071 0.00000 -0.01909 -0.01935 1.99672 A39 1.06090 -0.00201 0.00000 -0.02242 -0.02273 1.03817 A40 1.28000 -0.00179 0.00000 -0.01860 -0.01881 1.26118 A41 1.51502 0.00118 0.00000 0.02759 0.02827 1.54329 A42 1.91766 0.00012 0.00000 -0.00134 -0.00156 1.91610 A43 1.81660 -0.00055 0.00000 -0.00081 -0.00107 1.81553 A44 2.08427 -0.00105 0.00000 -0.02727 -0.02827 2.05600 A45 2.04842 -0.00126 0.00000 -0.03370 -0.03529 2.01312 A46 1.91802 -0.00050 0.00000 0.00030 0.00013 1.91815 A47 1.80457 0.00028 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0.04079 0.95707 D84 3.06219 -0.00009 0.00000 0.02486 0.02477 3.08697 D85 -1.17607 -0.00026 0.00000 0.02405 0.02413 -1.15195 D86 -1.02277 0.00117 0.00000 0.03783 0.03769 -0.98508 D87 1.12315 0.00052 0.00000 0.02187 0.02167 1.14482 D88 -3.11512 0.00035 0.00000 0.02106 0.02102 -3.09410 D89 -0.59707 -0.00032 0.00000 0.04143 0.04137 -0.55570 D90 1.54885 -0.00097 0.00000 0.02547 0.02535 1.57420 D91 -2.68942 -0.00114 0.00000 0.02467 0.02471 -2.66471 D92 -1.54890 0.00138 0.00000 0.04961 0.05003 -1.49887 D93 0.59701 0.00073 0.00000 0.03365 0.03401 0.63102 D94 2.64193 0.00056 0.00000 0.03285 0.03336 2.67530 D95 -0.60435 -0.00041 0.00000 0.11183 0.11183 -0.49252 D96 1.54157 -0.00105 0.00000 0.09588 0.09581 1.63738 D97 -2.69670 -0.00122 0.00000 0.09507 0.09517 -2.60153 D98 3.11078 -0.00034 0.00000 0.01154 0.01176 3.12254 D99 -1.02649 -0.00099 0.00000 -0.00442 -0.00425 -1.03074 D100 1.01843 -0.00116 0.00000 -0.00522 -0.00490 1.01353 D101 0.90220 -0.00030 0.00000 -0.03224 -0.03239 0.86981 D102 2.12579 0.00061 0.00000 -0.01075 -0.01064 2.11515 D103 2.03754 -0.00108 0.00000 -0.03034 -0.03093 2.00661 D104 -3.02207 -0.00018 0.00000 -0.00885 -0.00917 -3.03124 D105 2.38499 0.00004 0.00000 0.00785 0.00795 2.39294 D106 1.94886 0.00142 0.00000 -0.06940 -0.06951 1.87935 D107 2.91328 -0.00008 0.00000 -0.00488 -0.00532 2.90795 D108 0.08331 -0.00085 0.00000 0.00262 0.00251 0.08581 D109 1.95958 0.00337 0.00000 0.03106 0.03096 1.99053 D110 -2.12065 -0.00004 0.00000 -0.02918 -0.02908 -2.14973 D111 -1.74604 -0.00306 0.00000 -0.02014 -0.02023 -1.76627 D112 0.13023 0.00117 0.00000 0.00830 0.00823 0.13845 D113 2.33319 -0.00225 0.00000 -0.05193 -0.05181 2.28138 D114 2.21099 0.00023 0.00000 0.05322 0.05303 2.26402 D115 -2.19593 0.00446 0.00000 0.08166 0.08148 -2.11445 D116 0.00704 0.00104 0.00000 0.02143 0.02144 0.02848 D117 1.47157 0.00069 0.00000 0.00518 0.00514 1.47671 D118 0.00830 -0.00123 0.00000 -0.01933 -0.01933 -0.01103 D119 2.84824 0.00003 0.00000 -0.00439 -0.00449 2.84374 D120 2.46311 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2.18652 -0.00053 0.00000 -0.04995 -0.04995 2.13657 D139 0.18735 0.00057 0.00000 0.01541 0.01537 0.20272 D140 -0.93977 0.00151 0.00000 0.03807 0.03825 -0.90152 D141 0.96296 0.00042 0.00000 0.00007 -0.00013 0.96283 D142 -0.16416 0.00136 0.00000 0.02272 0.02276 -0.14141 D143 -1.92810 -0.00101 0.00000 -0.01365 -0.01367 -1.94177 D144 -3.05522 -0.00008 0.00000 0.00901 0.00921 -3.04601 D145 -0.09130 0.00061 0.00000 0.02149 0.02157 -0.06973 D146 -1.21842 0.00155 0.00000 0.04414 0.04445 -1.17397 D147 -0.66622 0.00062 0.00000 0.01237 0.01205 -0.65417 D148 -1.79334 0.00155 0.00000 0.03503 0.03493 -1.75841 D149 2.63537 0.00009 0.00000 0.00887 0.00882 2.64419 D150 -2.77894 -0.00131 0.00000 -0.01729 -0.01724 -2.79618 D151 -0.00147 0.00061 0.00000 -0.01400 -0.01397 -0.01544 D152 -0.74285 0.00086 0.00000 0.00878 0.00888 -0.73398 D153 2.32203 0.00109 0.00000 0.02133 0.02141 2.34343 D154 0.99505 -0.00049 0.00000 -0.03937 -0.03947 0.95557 D155 0.25366 -0.00023 0.00000 -0.01659 -0.01663 0.23703 D156 -2.96464 0.00000 0.00000 -0.00404 -0.00410 -2.96874 D157 -0.94297 -0.00084 0.00000 -0.01121 -0.01107 -0.95404 D158 -3.04793 -0.00126 0.00000 -0.00474 -0.00491 -3.05284 D159 -2.92821 -0.00039 0.00000 -0.02020 -0.02002 -2.94823 D160 1.25002 -0.00081 0.00000 -0.01372 -0.01386 1.23616 D161 1.18795 -0.00070 0.00000 -0.01531 -0.01516 1.17280 D162 -0.91701 -0.00112 0.00000 -0.00884 -0.00900 -0.92600 D163 0.82888 0.00046 0.00000 0.00340 0.00316 0.83204 D164 2.95163 0.00043 0.00000 -0.00634 -0.00623 2.94539 D165 2.81587 0.00002 0.00000 -0.00223 -0.00239 2.81348 D166 -1.34457 -0.00001 0.00000 -0.01197 -0.01178 -1.35635 D167 -1.23349 0.00055 0.00000 -0.00024 -0.00027 -1.23377 D168 0.88925 0.00052 0.00000 -0.00997 -0.00967 0.87959 D169 -1.96608 -0.00193 0.00000 -0.02479 -0.02461 -1.99069 D170 0.87386 -0.00067 0.00000 -0.00985 -0.00978 0.86408 D171 1.74922 0.00023 0.00000 0.01264 0.01259 1.76180 D172 -1.29857 -0.00002 0.00000 -0.00325 -0.00317 -1.30174 D173 2.15753 0.00006 0.00000 -0.03585 -0.03580 2.12172 D174 -1.93985 -0.00071 0.00000 -0.06981 -0.06987 -2.00972 D175 0.12996 -0.00108 0.00000 -0.05845 -0.05850 0.07147 Item Value Threshold Converged? Maximum Force 0.011440 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.117279 0.001800 NO RMS Displacement 0.017584 0.001200 NO Predicted change in Energy=-7.084129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554061 0.732326 2.518704 2 6 0 -0.891853 2.093956 2.557145 3 6 0 0.452917 2.046124 2.504178 4 6 0 1.024634 0.637162 2.398483 5 6 0 0.417924 0.142531 1.071940 6 6 0 -1.114117 0.131545 1.173270 7 6 0 -0.994873 -0.035788 3.709159 8 6 0 0.519511 -0.106407 3.621207 9 6 0 0.723570 1.354512 0.173917 10 8 0 -0.449767 1.989192 -0.232834 11 6 0 -1.547842 1.222778 0.148985 12 8 0 -2.631893 1.553817 -0.298228 13 1 0 -1.607550 -0.842810 0.974601 14 1 0 0.923785 -0.800881 0.784077 15 8 0 1.753421 1.983510 -0.013164 16 1 0 -2.671087 0.763143 2.526491 17 1 0 -1.456936 -1.050743 3.770573 18 1 0 0.857764 -1.173264 3.578354 19 1 0 2.136032 0.639221 2.286028 20 1 0 1.123756 2.899146 2.364689 21 1 0 -1.505116 2.998774 2.543682 22 1 0 -1.274716 0.529482 4.635427 23 1 0 0.975754 0.353933 4.533183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514606 0.000000 3 C 2.398799 1.346663 0.000000 4 C 2.583249 2.412539 1.524207 0.000000 5 C 2.515891 2.780181 2.382477 1.540283 0.000000 6 C 1.537751 2.411548 2.809363 2.516158 1.535428 7 C 1.523113 2.423542 2.807567 2.499828 2.997118 8 C 2.493729 2.822370 2.426021 1.517595 2.563406 9 C 3.327572 2.972565 2.445750 2.356677 1.539078 10 O 3.220269 2.826728 2.882588 3.305400 2.421875 11 C 2.419948 2.643578 3.198104 3.467106 2.425493 12 O 3.125967 3.387128 4.196653 4.634943 3.629115 13 H 2.206392 3.411929 3.864074 3.338585 2.254533 14 H 3.391072 3.849726 3.359450 2.164358 1.108507 15 O 4.349166 3.690008 2.834121 2.856541 2.519961 16 H 1.117479 2.222088 3.377268 3.700083 3.470284 17 H 2.180814 3.417728 3.852517 3.299977 3.495945 18 H 3.251312 3.844315 3.417926 2.167391 2.864767 19 H 3.698593 3.370141 2.204505 1.117075 2.161621 20 H 3.448120 2.179002 1.094134 2.264407 3.125431 21 H 2.267114 1.093146 2.177842 3.463803 3.744627 22 H 2.144690 2.629338 3.134827 3.209754 3.963988 23 H 3.255959 3.228059 2.693275 2.153962 3.512274 6 7 8 9 10 6 C 0.000000 7 C 2.544199 0.000000 8 C 2.952585 1.518579 0.000000 9 C 2.423107 4.169402 3.749630 0.000000 10 O 2.422672 4.465085 4.492734 1.394627 0.000000 11 C 1.558225 3.816359 4.254057 2.275366 1.392460 12 O 2.547903 4.611488 5.296193 3.394374 2.226095 13 H 1.110097 2.916241 3.474363 3.302036 3.289164 14 H 2.274628 3.580882 2.948735 2.249022 3.271890 15 O 3.613886 5.048402 4.370233 1.221160 2.214120 16 H 2.157378 2.201519 3.483452 4.172292 3.748510 17 H 2.874251 1.116875 2.195547 4.845183 5.126681 18 H 3.372724 2.177895 1.120016 4.242387 5.122101 19 H 3.472670 3.504783 2.225265 2.639641 3.854017 20 H 3.753287 3.861350 3.313200 2.710262 3.170349 21 H 3.201861 3.290479 3.860353 3.645055 3.137205 22 H 3.488649 1.120632 2.156907 4.957710 5.148908 23 H 3.963084 2.171237 1.118826 4.479727 5.236516 11 12 13 14 15 11 C 0.000000 12 O 1.218504 0.000000 13 H 2.225278 2.900551 0.000000 14 H 3.256913 4.399868 2.538841 0.000000 15 O 3.391658 4.415527 4.501099 3.012760 0.000000 16 H 2.669359 2.933553 2.473572 4.290138 5.245514 17 H 4.277039 4.971861 2.807736 3.827457 5.816335 18 H 4.825819 5.885793 3.600902 2.819753 4.864815 19 H 4.298654 5.499816 4.234462 2.408173 2.690686 20 H 3.854476 4.796450 4.836797 4.028464 2.624700 21 H 2.981704 3.381417 4.150937 4.840780 4.264538 22 H 4.547902 5.218442 3.923724 4.629921 5.735260 23 H 5.132701 6.147957 4.557319 3.923276 4.891785 16 17 18 19 20 16 H 0.000000 17 H 2.512387 0.000000 18 H 4.160394 2.325897 0.000000 19 H 4.814725 4.239019 2.566939 0.000000 20 H 4.357697 4.923221 4.257729 2.477529 0.000000 21 H 2.521474 4.231569 4.905064 4.346474 2.636841 22 H 2.540091 1.810604 2.926469 4.143057 4.065000 23 H 4.182550 2.910786 1.804980 2.545062 3.346996 21 22 23 21 H 0.000000 22 H 3.244361 0.000000 23 H 4.136184 2.259621 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 0.845317 -1.355010 0.206540 2 6 0 0.486641 -0.514191 1.414185 3 6 0 0.658077 0.808215 1.226165 4 6 0 1.158154 1.182279 -0.164233 5 6 0 0.026163 0.654890 -1.065859 6 6 0 -0.107704 -0.865282 -0.896454 7 6 0 2.303016 -1.039107 -0.101995 8 6 0 2.476122 0.450702 -0.339872 9 6 0 -1.193190 1.222307 -0.317543 10 8 0 -1.974398 0.200342 0.221239 11 6 0 -1.510871 -1.029403 -0.238995 12 8 0 -2.205688 -2.002278 -0.003420 13 1 0 -0.011396 -1.468164 -1.823585 14 1 0 0.179920 1.049366 -2.090327 15 8 0 -1.438078 2.344876 0.096100 16 1 0 0.672850 -2.450905 0.340806 17 1 0 2.657958 -1.644303 -0.970997 18 1 0 2.874694 0.636862 -1.369883 19 1 0 1.221594 2.288336 -0.307305 20 1 0 0.321557 1.604171 1.897236 21 1 0 0.053583 -0.988071 2.298983 22 1 0 2.907590 -1.332080 0.794928 23 1 0 3.216618 0.868856 0.387166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3385687 0.9827167 0.7120099 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 481.0989673262 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=895364. SCF Done: E(RAM1) = -0.129996392156 A.U. after 12 cycles Convg = 0.6530D-08 -V/T = 0.9973 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 0.001767896 0.006776974 0.004490989 2 6 -0.000696245 0.001012219 0.004602280 3 6 0.001219473 0.003286479 0.006001093 4 6 -0.005689590 0.018575944 0.011599723 5 6 0.006546569 0.006550669 0.000618953 6 6 -0.006449182 0.015292646 -0.016906836 7 6 -0.003443197 -0.002402708 -0.000637075 8 6 0.005349776 -0.013754789 -0.003164259 9 6 -0.002807124 -0.001669579 0.000482932 10 8 -0.000805650 -0.006537577 -0.015935445 11 6 0.004020361 -0.016686589 0.008419554 12 8 0.000169115 -0.001113333 -0.000398285 13 1 0.002629825 -0.001661336 -0.001596396 14 1 -0.005798179 -0.002612004 -0.007517059 15 8 0.003007923 -0.005451261 -0.011606822 16 1 -0.000619162 0.003069069 0.003862444 17 1 0.001161853 -0.001197547 -0.000716792 18 1 -0.000020357 -0.000648658 0.000012409 19 1 0.001207197 -0.000728193 0.005784382 20 1 0.000374275 0.001076352 0.006701975 21 1 0.000017077 0.000055867 0.002765326 22 1 -0.002367636 -0.001489180 0.002028214 23 1 0.001224982 0.000256535 0.001108695 ------------------------------------------------------------------- Cartesian Forces: Max 0.018575944 RMS 0.006180619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012011087 RMS 0.001345192 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 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 --- -0.00497 0.00335 0.00874 0.02033 0.02448 Eigenvalues --- 0.02842 0.02902 0.03024 0.03141 0.03173 Eigenvalues --- 0.03530 0.03676 0.03692 0.03862 0.04120 Eigenvalues --- 0.04224 0.04526 0.04781 0.04911 0.05113 Eigenvalues --- 0.05241 0.05666 0.05797 0.06442 0.06700 Eigenvalues --- 0.06862 0.07188 0.07334 0.07550 0.07876 Eigenvalues --- 0.08128 0.08390 0.08618 0.09348 0.09796 Eigenvalues --- 0.10768 0.11792 0.12252 0.12954 0.14196 Eigenvalues --- 0.16812 0.18583 0.20361 0.21520 0.23839 Eigenvalues --- 0.24487 0.24828 0.26083 0.26410 0.27694 Eigenvalues --- 0.29252 0.31438 0.33714 0.33731 0.34330 Eigenvalues --- 0.34782 0.36487 0.37230 0.37321 0.41217 Eigenvalues --- 0.73647 0.82602 1.008231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D95 D96 D97 D106 D89 1 0.45965 0.45805 0.45636 -0.41430 0.09204 D90 D91 R19 D138 D175 1 0.09044 0.08875 -0.08743 -0.07484 -0.07480 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00735 -0.00594 -0.00361 -0.00497 2 R2 0.09609 0.01965 0.00787 0.00335 3 R3 0.00140 -0.00612 0.01005 0.00874 4 R4 -0.05378 0.02039 0.00108 0.02033 5 R5 0.03365 -0.04590 0.00011 0.02448 6 R6 -0.00192 -0.00829 0.00083 0.02842 7 R7 0.02252 -0.00116 0.00043 0.02902 8 R8 -0.05829 -0.02326 -0.00055 0.03024 9 R9 -0.05229 -0.02506 -0.00004 0.03141 10 R10 0.00071 0.00161 0.00025 0.03173 11 R11 -0.00141 0.00564 -0.00034 0.03530 12 R12 -0.05889 -0.03378 0.00051 0.03676 13 R13 -0.06682 -0.02600 0.00074 0.03692 14 R14 -0.04953 -0.05886 0.00032 0.03862 15 R15 0.00340 0.00133 0.00035 0.04120 16 R16 0.07518 -0.04327 -0.00043 0.04224 17 R17 -0.00518 -0.00644 -0.00077 0.04526 18 R18 -0.05715 -0.01145 0.00005 0.04781 19 R19 -0.00585 -0.08743 0.00033 0.04911 20 R20 -0.05797 -0.00817 -0.00022 0.05113 21 R21 0.00215 -0.00037 -0.00033 0.05241 22 R22 0.12572 -0.01749 -0.00070 0.05666 23 R23 -0.18565 0.01715 -0.00054 0.05797 24 R24 -0.01340 0.00053 -0.00027 0.06442 25 R25 -0.20379 0.01294 0.00014 0.06700 26 R26 -0.01491 -0.00995 -0.00041 0.06862 27 R27 -0.00542 -0.00130 0.00030 0.07188 28 R28 -0.00507 0.00373 0.00081 0.07334 29 R29 -0.01264 0.00259 -0.00124 0.07550 30 R30 0.25250 0.01235 0.00045 0.07876 31 R31 -0.00541 0.00366 0.00256 0.08128 32 R32 0.00882 0.00419 0.00041 0.08390 33 R33 0.00920 0.00213 0.00032 0.08618 34 R34 0.00627 0.00276 0.00044 0.09348 35 R35 -0.03447 -0.04031 0.00397 0.09796 36 R36 -0.03689 -0.02818 -0.00044 0.10768 37 R37 0.01146 -0.00012 0.00008 0.11792 38 R38 -0.00021 -0.00124 0.00157 0.12252 39 R39 -0.05027 -0.03293 -0.00090 0.12954 40 R40 -0.03669 -0.06898 -0.00095 0.14196 41 R41 -0.11027 0.00035 0.00283 0.16812 42 A1 -0.02243 -0.01738 -0.00037 0.18583 43 A2 0.02371 0.01945 -0.00081 0.20361 44 A3 -0.02467 -0.00563 0.00097 0.21520 45 A4 -0.00301 0.01366 -0.00035 0.23839 46 A5 -0.00565 -0.01847 -0.00021 0.24487 47 A6 -0.01937 -0.01463 -0.00247 0.24828 48 A7 -0.05443 -0.01654 0.00254 0.26083 49 A8 -0.00557 -0.02223 -0.00178 0.26410 50 A9 0.02374 0.01490 0.00042 0.27694 51 A10 -0.04021 0.00848 -0.00337 0.29252 52 A11 0.00755 -0.01246 -0.00060 0.31438 53 A12 -0.01121 -0.02244 0.00014 0.33714 54 A13 -0.00338 0.00052 0.00045 0.33731 55 A14 0.00424 0.01793 -0.00076 0.34330 56 A15 -0.00005 0.00499 0.00482 0.34782 57 A16 -0.00374 -0.00169 0.00201 0.36487 58 A17 0.00369 -0.00499 0.00013 0.37230 59 A18 0.00707 -0.00917 0.00016 0.37321 60 A19 0.00764 -0.00376 0.00084 0.41217 61 A20 0.01140 -0.00410 0.00152 0.73647 62 A21 0.00638 0.00403 -0.01513 0.82602 63 A22 0.01067 0.00507 -0.00709 1.00823 64 A23 -0.01145 -0.00019 0.000001000.00000 65 A24 0.00698 0.00438 0.000001000.00000 66 A25 0.00176 0.00605 0.000001000.00000 67 A26 0.01200 0.00538 0.000001000.00000 68 A27 0.00349 0.00407 0.000001000.00000 69 A28 -0.02343 -0.00322 0.000001000.00000 70 A29 0.02324 -0.01385 0.000001000.00000 71 A30 -0.01804 0.01477 0.000001000.00000 72 A31 0.00603 -0.00829 0.000001000.00000 73 A32 0.03418 0.03306 0.000001000.00000 74 A33 -0.04312 0.01120 0.000001000.00000 75 A34 -0.02456 -0.00981 0.000001000.00000 76 A35 -0.00559 0.03143 0.000001000.00000 77 A36 0.01489 0.02366 0.000001000.00000 78 A37 0.00266 0.03029 0.000001000.00000 79 A38 -0.01464 0.00153 0.000001000.00000 80 A39 -0.02610 0.02173 0.000001000.00000 81 A40 -0.03285 0.02491 0.000001000.00000 82 A41 -0.02109 -0.01648 0.000001000.00000 83 A42 -0.02317 0.00306 0.000001000.00000 84 A43 -0.01460 0.00154 0.000001000.00000 85 A44 0.02867 0.01070 0.000001000.00000 86 A45 0.03543 0.01578 0.000001000.00000 87 A46 -0.02914 0.00220 0.000001000.00000 88 A47 0.00855 0.00259 0.000001000.00000 89 A48 0.01937 0.02430 0.000001000.00000 90 A49 0.01654 0.01553 0.000001000.00000 91 A50 0.04023 0.00610 0.000001000.00000 92 A51 -0.01358 0.00303 0.000001000.00000 93 A52 -0.07123 0.00261 0.000001000.00000 94 A53 -0.07470 -0.02831 0.000001000.00000 95 A54 0.10842 0.00579 0.000001000.00000 96 A55 -0.07279 -0.00595 0.000001000.00000 97 A56 -0.00075 -0.01225 0.000001000.00000 98 A57 0.12982 0.03277 0.000001000.00000 99 A58 -0.00788 -0.00638 0.000001000.00000 100 A59 -0.02246 -0.00688 0.000001000.00000 101 A60 0.09373 0.00644 0.000001000.00000 102 A61 -0.20606 -0.00253 0.000001000.00000 103 A62 -0.05275 -0.00111 0.000001000.00000 104 A63 0.00615 -0.00320 0.000001000.00000 105 A64 0.04086 -0.00471 0.000001000.00000 106 A65 0.01090 0.00600 0.000001000.00000 107 A66 0.00221 -0.00021 0.000001000.00000 108 A67 0.00999 0.00781 0.000001000.00000 109 A68 0.01002 -0.00262 0.000001000.00000 110 A69 -0.00114 0.00385 0.000001000.00000 111 A70 0.02129 -0.00668 0.000001000.00000 112 A71 0.04332 -0.00274 0.000001000.00000 113 A72 0.00094 -0.00732 0.000001000.00000 114 A73 0.00328 0.00558 0.000001000.00000 115 A74 -0.01180 0.00356 0.000001000.00000 116 A75 0.01090 0.00692 0.000001000.00000 117 A76 0.00894 -0.00108 0.000001000.00000 118 A77 0.00551 -0.00149 0.000001000.00000 119 A78 -0.00113 -0.00045 0.000001000.00000 120 A79 -0.00178 0.00168 0.000001000.00000 121 A80 -0.01047 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0.000001000.00000 145 D11 -0.01112 0.02525 0.000001000.00000 146 D12 -0.00048 0.02548 0.000001000.00000 147 D13 0.03146 0.00257 0.000001000.00000 148 D14 0.01891 -0.00184 0.000001000.00000 149 D15 0.00632 0.00187 0.000001000.00000 150 D16 0.05271 0.05095 0.000001000.00000 151 D17 -0.10412 0.03720 0.000001000.00000 152 D18 -0.05406 0.04871 0.000001000.00000 153 D19 0.02333 0.06342 0.000001000.00000 154 D20 0.03691 0.03246 0.000001000.00000 155 D21 -0.11992 0.01871 0.000001000.00000 156 D22 -0.06986 0.03022 0.000001000.00000 157 D23 0.00753 0.04493 0.000001000.00000 158 D24 0.06043 0.04492 0.000001000.00000 159 D25 -0.09640 0.03117 0.000001000.00000 160 D26 -0.04634 0.04268 0.000001000.00000 161 D27 0.03105 0.05739 0.000001000.00000 162 D28 0.03410 0.04156 0.000001000.00000 163 D29 -0.12273 0.02781 0.000001000.00000 164 D30 -0.07267 0.03932 0.000001000.00000 165 D31 0.00472 0.05403 0.000001000.00000 166 D32 0.02492 0.01087 0.000001000.00000 167 D33 -0.13192 -0.00288 0.000001000.00000 168 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283 D149 0.00453 -0.02073 0.000001000.00000 284 D150 0.01009 -0.01267 0.000001000.00000 285 D151 0.00655 0.00626 0.000001000.00000 286 D152 -0.02904 0.00374 0.000001000.00000 287 D153 -0.00860 0.00202 0.000001000.00000 288 D154 0.00925 0.00123 0.000001000.00000 289 D155 -0.02634 -0.00130 0.000001000.00000 290 D156 -0.00590 -0.00301 0.000001000.00000 291 D157 0.02460 0.00014 0.000001000.00000 292 D158 0.00934 0.00378 0.000001000.00000 293 D159 0.01205 -0.00428 0.000001000.00000 294 D160 -0.00321 -0.00063 0.000001000.00000 295 D161 -0.00054 -0.00057 0.000001000.00000 296 D162 -0.01580 0.00307 0.000001000.00000 297 D163 -0.02933 -0.00603 0.000001000.00000 298 D164 0.00027 -0.00026 0.000001000.00000 299 D165 -0.00100 -0.01006 0.000001000.00000 300 D166 0.02859 -0.00429 0.000001000.00000 301 D167 -0.01466 0.00897 0.000001000.00000 302 D168 0.01493 0.01474 0.000001000.00000 303 D169 0.01107 -0.00380 0.000001000.00000 304 D170 0.05484 -0.03205 0.000001000.00000 305 D171 -0.00272 0.00384 0.000001000.00000 306 D172 -0.02806 0.00578 0.000001000.00000 307 D173 -0.19239 -0.07166 0.000001000.00000 308 D174 -0.10458 -0.05929 0.000001000.00000 309 D175 -0.08641 -0.07480 0.000001000.00000 RFO step: Lambda0=1.902498593D-03 Lambda=-1.06215115D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.01858279 RMS(Int)= 0.00059587 Iteration 2 RMS(Cart)= 0.00040804 RMS(Int)= 0.00023431 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00023431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86219 -0.00060 0.00000 0.00080 0.00039 2.86258 R2 2.90593 0.00482 0.00000 0.02852 0.02859 2.93452 R3 2.87827 0.00154 0.00000 0.01242 0.01235 2.89062 R4 4.57304 -0.00084 0.00000 0.03838 0.03840 4.61144 R5 4.16948 0.00285 0.00000 0.03912 0.03924 4.20872 R6 2.11173 0.00073 0.00000 0.00288 0.00288 2.11461 R7 2.54482 0.00136 0.00000 0.00616 0.00559 2.55042 R8 5.34174 0.00484 0.00000 0.11323 0.11310 5.45484 R9 4.99564 0.00252 0.00000 0.06817 0.06845 5.06409 R10 2.06575 0.00000 0.00000 0.00089 0.00089 2.06663 R11 2.88033 0.00021 0.00000 0.00616 0.00596 2.88629 R12 4.62180 0.00203 0.00000 0.03791 0.03794 4.65973 R13 5.44730 0.00358 0.00000 0.10626 0.10609 5.55339 R14 5.35571 0.00183 0.00000 0.04361 0.04363 5.39934 R15 2.06761 -0.00061 0.00000 -0.00101 -0.00109 2.06652 R16 2.91071 0.00249 0.00000 -0.00706 -0.00715 2.90356 R17 2.86784 0.00308 0.00000 0.01899 0.01926 2.88710 R18 4.45347 0.00019 0.00000 0.02291 0.02278 4.47626 R19 4.09004 0.00315 0.00000 0.05254 0.05253 4.14258 R20 5.39808 0.00085 0.00000 0.04322 0.04300 5.44108 R21 2.11097 0.00023 0.00000 0.00052 0.00070 2.11167 R22 2.90154 0.00124 0.00000 0.01241 0.01218 2.91372 R23 2.90844 -0.00562 0.00000 -0.00356 -0.00367 2.90476 R24 2.09477 0.00049 0.00000 0.00099 0.00128 2.09605 R25 2.94462 -0.01201 0.00000 -0.00865 -0.00874 2.93588 R26 2.09778 -0.00059 0.00000 -0.00077 -0.00096 2.09682 R27 2.86970 0.00095 0.00000 0.00946 0.00937 2.87907 R28 2.11059 0.00057 0.00000 0.00345 0.00345 2.11404 R29 2.11769 0.00050 0.00000 -0.00263 -0.00271 2.11498 R30 4.10304 0.00116 0.00000 0.01759 0.01773 4.12077 R31 2.11652 0.00061 0.00000 0.00198 0.00198 2.11851 R32 2.11427 0.00051 0.00000 0.00130 0.00172 2.11600 R33 2.63546 -0.00257 0.00000 0.00378 0.00400 2.63946 R34 2.30766 -0.00013 0.00000 0.00071 0.00090 2.30856 R35 4.98820 0.00186 0.00000 0.05578 0.05590 5.04409 R36 5.12165 0.00300 0.00000 0.07827 0.07826 5.19991 R37 2.63137 -0.00015 0.00000 0.00135 0.00165 2.63302 R38 2.30264 -0.00031 0.00000 0.00074 0.00074 2.30338 R39 5.08466 0.00290 0.00000 0.08533 0.08523 5.16989 R40 4.95996 0.00325 0.00000 0.09037 0.09067 5.05063 R41 4.05288 0.00138 0.00000 0.01772 0.01783 4.07070 A1 1.82177 -0.00132 0.00000 0.00040 0.00063 1.82240 A2 1.84732 -0.00031 0.00000 0.00976 0.01010 1.85743 A3 2.30521 -0.00162 0.00000 -0.00628 -0.00615 2.29907 A4 1.99552 0.00030 0.00000 -0.01497 -0.01517 1.98035 A5 1.96252 0.00140 0.00000 -0.00938 -0.00978 1.95274 A6 1.87848 0.00048 0.00000 0.02477 0.02477 1.90325 A7 2.61921 -0.00200 0.00000 -0.01514 -0.01585 2.60336 A8 1.76793 0.00113 0.00000 -0.01324 -0.01367 1.75427 A9 1.95568 -0.00055 0.00000 -0.01101 -0.01094 1.94474 A10 0.99970 -0.00329 0.00000 -0.01602 -0.01601 0.98369 A11 1.57460 0.00174 0.00000 0.01558 0.01586 1.59046 A12 1.57113 0.00113 0.00000 0.03393 0.03396 1.60508 A13 1.98632 0.00074 0.00000 0.00397 0.00393 1.99025 A14 1.58081 -0.00100 0.00000 -0.01538 -0.01536 1.56545 A15 2.09269 -0.00066 0.00000 -0.00582 -0.00579 2.08690 A16 1.77242 -0.00102 0.00000 -0.00417 -0.00408 1.76834 A17 2.20078 -0.00007 0.00000 0.00275 0.00270 2.20349 A18 1.67726 0.00148 0.00000 0.02260 0.02265 1.69991 A19 1.69345 0.00182 0.00000 0.01690 0.01694 1.71038 A20 1.99339 -0.00012 0.00000 -0.00392 -0.00396 1.98942 A21 1.72949 -0.00021 0.00000 0.00070 0.00060 1.73009 A22 2.08742 -0.00051 0.00000 -0.00500 -0.00502 2.08240 A23 2.20134 0.00033 0.00000 0.00311 0.00290 2.20424 A24 1.60416 -0.00137 0.00000 -0.01671 -0.01670 1.58746 A25 2.07358 -0.00017 0.00000 0.00521 0.00515 2.07873 A26 0.79525 -0.00105 0.00000 -0.01167 -0.01157 0.78368 A27 1.65725 0.00090 0.00000 0.02970 0.02974 1.68700 A28 1.78117 -0.00075 0.00000 0.00240 0.00256 1.78372 A29 1.84648 -0.00038 0.00000 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0.01933 0.01910 2.13828 A67 0.91676 -0.00053 0.00000 -0.00949 -0.00952 0.90724 A68 1.94064 -0.00007 0.00000 0.00110 0.00131 1.94195 A69 2.29492 0.00102 0.00000 0.00702 0.00676 2.30168 A70 0.95942 0.00046 0.00000 -0.00943 -0.00953 0.94989 A71 1.57727 -0.00012 0.00000 -0.01741 -0.01744 1.55983 A72 2.01577 -0.00058 0.00000 -0.00212 -0.00240 2.01337 A73 2.50965 0.00107 0.00000 0.01889 0.01857 2.52822 A74 1.67158 0.00154 0.00000 0.03685 0.03684 1.70842 A75 0.96264 -0.00055 0.00000 -0.01285 -0.01296 0.94968 A76 1.43092 -0.00050 0.00000 -0.02522 -0.02528 1.40564 A77 1.56826 -0.00091 0.00000 -0.01649 -0.01640 1.55186 A78 1.91028 -0.00080 0.00000 0.00526 0.00456 1.91484 A79 1.96285 0.00129 0.00000 0.01396 0.01366 1.97651 A80 1.99564 -0.00065 0.00000 0.00361 0.00366 1.99929 A81 1.11844 0.00033 0.00000 -0.01035 -0.01046 1.10798 A82 2.05507 -0.00015 0.00000 0.01109 0.01110 2.06617 A83 1.92431 0.00127 0.00000 0.00077 0.00053 1.92484 A84 2.31739 -0.00015 0.00000 -0.00011 -0.00010 2.31730 A85 2.03913 -0.00106 0.00000 0.00101 0.00093 2.04006 A86 0.81934 -0.00030 0.00000 -0.01058 -0.01062 0.80873 A87 0.84780 -0.00042 0.00000 -0.00843 -0.00843 0.83936 A88 0.96947 -0.00069 0.00000 -0.01728 -0.01724 0.95223 A89 1.74306 0.00138 0.00000 0.01657 0.01671 1.75976 A90 1.89357 0.00044 0.00000 0.04101 0.04153 1.93510 A91 1.79456 0.00265 0.00000 0.01259 0.01258 1.80714 A92 1.95231 -0.00071 0.00000 0.01067 0.01081 1.96313 A93 1.91805 -0.00004 0.00000 0.00599 0.00592 1.92397 D1 -1.05874 -0.00063 0.00000 0.00530 0.00527 -1.05347 D2 0.30031 -0.00163 0.00000 -0.00019 -0.00036 0.29996 D3 1.99981 -0.00056 0.00000 0.01652 0.01646 2.01627 D4 1.01551 0.00020 0.00000 -0.00075 -0.00098 1.01454 D5 2.37457 -0.00080 0.00000 -0.00624 -0.00660 2.36796 D6 -2.20913 0.00028 0.00000 0.01047 0.01022 -2.19891 D7 -1.11453 0.00020 0.00000 0.01423 0.01410 -1.10043 D8 0.24452 -0.00080 0.00000 0.00874 0.00847 0.25299 D9 1.94402 0.00028 0.00000 0.02544 0.02529 1.96931 D10 -3.10649 -0.00053 0.00000 -0.01725 -0.01722 -3.12371 D11 -1.74744 -0.00153 0.00000 -0.02274 -0.02285 -1.77029 D12 -0.04795 -0.00045 0.00000 -0.00603 -0.00603 -0.05398 D13 0.95574 0.00100 0.00000 -0.00512 -0.00511 0.95063 D14 -1.03844 0.00146 0.00000 -0.01247 -0.01278 -1.05122 D15 3.08258 0.00088 0.00000 -0.00993 -0.00994 3.07263 D16 -1.00166 0.00038 0.00000 0.03509 0.03542 -0.96624 D17 3.11475 0.00078 0.00000 0.05911 0.05917 -3.10926 D18 1.06184 0.00110 0.00000 0.05574 0.05571 1.11755 D19 -0.48928 0.00047 0.00000 0.03989 0.03950 -0.44978 D20 0.97688 -0.00068 0.00000 0.03659 0.03711 1.01400 D21 -1.18989 -0.00028 0.00000 0.06060 0.06086 -1.12903 D22 3.04038 0.00004 0.00000 0.05723 0.05740 3.09779 D23 1.48926 -0.00059 0.00000 0.04139 0.04119 1.53046 D24 0.73265 0.00147 0.00000 0.07320 0.07310 0.80574 D25 -1.43412 0.00187 0.00000 0.09721 0.09685 -1.33728 D26 2.79615 0.00219 0.00000 0.09384 0.09339 2.88954 D27 1.24503 0.00157 0.00000 0.07800 0.07718 1.32221 D28 1.44338 -0.00103 0.00000 0.02472 0.02514 1.46852 D29 -0.72339 -0.00063 0.00000 0.04874 0.04889 -0.67450 D30 -2.77630 -0.00031 0.00000 0.04536 0.04543 -2.73087 D31 1.95576 -0.00094 0.00000 0.02952 0.02922 1.98499 D32 3.09554 0.00057 0.00000 0.05400 0.05428 -3.13337 D33 0.92877 0.00097 0.00000 0.07802 0.07802 1.00679 D34 -1.12415 0.00129 0.00000 0.07465 0.07457 -1.04958 D35 -2.67526 0.00066 0.00000 0.05881 0.05836 -2.61691 D36 -1.28777 -0.00259 0.00000 -0.03271 -0.03233 -1.32011 D37 2.61624 -0.00167 0.00000 -0.05332 -0.05305 2.56318 D38 -2.15175 -0.00140 0.00000 0.01809 0.01819 -2.13356 D39 1.75226 -0.00048 0.00000 -0.00252 -0.00254 1.74973 D40 2.56269 -0.00161 0.00000 -0.01215 -0.01196 2.55073 D41 0.18352 -0.00069 0.00000 -0.03276 -0.03269 0.15083 D42 0.01328 -0.00024 0.00000 -0.00292 -0.00295 0.01033 D43 1.23955 -0.00091 0.00000 -0.00622 -0.00633 1.23322 D44 1.51902 -0.00085 0.00000 -0.00528 -0.00542 1.51360 D45 2.96686 -0.00003 0.00000 0.02512 0.02511 2.99197 D46 -1.15997 0.00123 0.00000 0.00552 0.00560 -1.15437 D47 0.06630 0.00056 0.00000 0.00222 0.00222 0.06852 D48 0.34576 0.00061 0.00000 0.00316 0.00314 0.34890 D49 1.79360 0.00144 0.00000 0.03356 0.03367 1.82727 D50 -3.03920 -0.00028 0.00000 -0.01448 -0.01456 -3.05376 D51 -1.81293 -0.00096 0.00000 -0.01778 -0.01793 -1.83087 D52 -1.53346 -0.00090 0.00000 -0.01684 -0.01702 -1.55048 D53 -0.08563 -0.00008 0.00000 0.01356 0.01351 -0.07212 D54 -1.53798 -0.00136 0.00000 -0.02332 -0.02317 -1.56115 D55 2.64797 -0.00067 0.00000 -0.01712 -0.01681 2.63115 D56 1.35412 0.00015 0.00000 -0.00119 -0.00128 1.35284 D57 -2.71782 0.00011 0.00000 -0.00674 -0.00693 -2.72476 D58 -2.67534 0.00041 0.00000 0.00655 0.00651 -2.66884 D59 -0.46410 0.00036 0.00000 0.00100 0.00086 -0.46325 D60 1.06299 0.00082 0.00000 0.00796 0.00806 1.07106 D61 -1.02134 0.00022 0.00000 -0.00905 -0.00874 -1.03008 D62 1.18770 0.00019 0.00000 0.00500 0.00505 1.19274 D63 3.07288 0.00079 0.00000 0.02611 0.02615 3.09902 D64 -0.21743 0.00083 0.00000 0.00750 0.00760 -0.20982 D65 -2.30176 0.00022 0.00000 -0.00951 -0.00920 -2.31096 D66 -0.09272 0.00019 0.00000 0.00454 0.00459 -0.08814 D67 1.79246 0.00079 0.00000 0.02564 0.02569 1.81814 D68 -1.90545 0.00057 0.00000 -0.01771 -0.01764 -1.92309 D69 2.29341 -0.00003 0.00000 -0.03472 -0.03444 2.25897 D70 -1.78074 -0.00006 0.00000 -0.02067 -0.02066 -1.80140 D71 0.10444 0.00054 0.00000 0.00043 0.00044 0.10488 D72 -1.42165 0.00044 0.00000 -0.00195 -0.00214 -1.42379 D73 -2.48909 0.00003 0.00000 0.00375 0.00369 -2.48540 D74 1.37555 -0.00028 0.00000 0.00961 0.00953 1.38508 D75 2.54698 0.00031 0.00000 0.02458 0.02466 2.57164 D76 -2.82837 -0.00053 0.00000 0.01547 0.01509 -2.81328 D77 -2.38811 -0.00009 0.00000 -0.00349 -0.00346 -2.39157 D78 -2.35380 0.00081 0.00000 0.01329 0.01339 -2.34041 D79 -1.06865 0.00029 0.00000 -0.00577 -0.00581 -1.07447 D80 0.91279 -0.00017 0.00000 -0.01161 -0.01145 0.90133 D81 -2.18114 0.00019 0.00000 -0.00090 -0.00080 -2.18194 D82 -3.13446 0.00049 0.00000 -0.00760 -0.00731 3.14142 D83 0.95707 0.00002 0.00000 0.04037 0.04030 0.99737 D84 3.08697 -0.00007 0.00000 0.03602 0.03589 3.12286 D85 -1.15195 -0.00001 0.00000 0.03527 0.03540 -1.11655 D86 -0.98508 0.00067 0.00000 0.03609 0.03603 -0.94905 D87 1.14482 0.00058 0.00000 0.03175 0.03162 1.17644 D88 -3.09410 0.00064 0.00000 0.03100 0.03113 -3.06297 D89 -0.55570 -0.00055 0.00000 0.04837 0.04823 -0.50747 D90 1.57420 -0.00065 0.00000 0.04403 0.04382 1.61803 D91 -2.66471 -0.00058 0.00000 0.04328 0.04333 -2.62138 D92 -1.49887 0.00095 0.00000 0.04587 0.04607 -1.45280 D93 0.63102 0.00086 0.00000 0.04152 0.04167 0.67269 D94 2.67530 0.00092 0.00000 0.04077 0.04117 2.71647 D95 -0.49252 -0.00087 0.00000 0.17026 0.17024 -0.32227 D96 1.63738 -0.00096 0.00000 0.16592 0.16584 1.80322 D97 -2.60153 -0.00090 0.00000 0.16517 0.16534 -2.43619 D98 3.12254 -0.00039 0.00000 0.01212 0.01240 3.13494 D99 -1.03074 -0.00049 0.00000 0.00777 0.00799 -1.02275 D100 1.01353 -0.00042 0.00000 0.00702 0.00750 1.02103 D101 0.86981 -0.00046 0.00000 -0.04833 -0.04842 0.82139 D102 2.11515 0.00036 0.00000 -0.01939 -0.01912 2.09603 D103 2.00661 -0.00108 0.00000 -0.03620 -0.03659 1.97002 D104 -3.03124 -0.00027 0.00000 -0.00727 -0.00728 -3.03852 D105 2.39294 -0.00015 0.00000 0.01119 0.01123 2.40417 D106 1.87935 0.00117 0.00000 -0.12834 -0.12845 1.75090 D107 2.90795 -0.00036 0.00000 -0.00124 -0.00144 2.90651 D108 0.08581 -0.00106 0.00000 0.00441 0.00444 0.09025 D109 1.99053 0.00191 0.00000 0.01818 0.01821 2.00875 D110 -2.14973 0.00119 0.00000 0.00207 0.00203 -2.14769 D111 -1.76627 -0.00244 0.00000 -0.01356 -0.01349 -1.77976 D112 0.13845 0.00053 0.00000 0.00020 0.00028 0.13874 D113 2.28138 -0.00019 0.00000 -0.01591 -0.01590 2.26548 D114 2.26402 -0.00070 0.00000 0.04126 0.04114 2.30515 D115 -2.11445 0.00227 0.00000 0.05502 0.05491 -2.05954 D116 0.02848 0.00155 0.00000 0.03892 0.03873 0.06721 D117 1.47671 0.00083 0.00000 0.00992 0.00990 1.48661 D118 -0.01103 -0.00094 0.00000 -0.02236 -0.02232 -0.03335 D119 2.84374 0.00053 0.00000 0.00350 0.00343 2.84718 D120 2.46259 0.00033 0.00000 0.00301 0.00288 2.46547 D121 1.67042 0.00066 0.00000 0.01047 0.01048 1.68090 D122 -2.52786 -0.00116 0.00000 -0.04658 -0.04627 -2.57413 D123 2.26759 -0.00293 0.00000 -0.07885 -0.07849 2.18910 D124 -1.16082 -0.00145 0.00000 -0.05300 -0.05274 -1.21356 D125 -1.54197 -0.00166 0.00000 -0.05349 -0.05329 -1.59526 D126 -2.33415 -0.00133 0.00000 -0.04603 -0.04569 -2.37984 D127 -1.46827 -0.00041 0.00000 0.00173 0.00170 -1.46658 D128 -0.23396 0.00034 0.00000 0.02260 0.02243 -0.21154 D129 2.98568 -0.00051 0.00000 -0.00510 -0.00509 2.98059 D130 2.62556 0.00039 0.00000 0.01505 0.01496 2.64052 D131 -2.42331 0.00114 0.00000 0.03592 0.03569 -2.38762 D132 0.79633 0.00029 0.00000 0.00822 0.00818 0.80451 D133 0.02587 -0.00026 0.00000 -0.05116 -0.05129 -0.02542 D134 -2.09635 -0.00005 0.00000 -0.05174 -0.05178 -2.14813 D135 2.17761 -0.00028 0.00000 -0.07113 -0.07117 2.10644 D136 0.05539 -0.00007 0.00000 -0.07171 -0.07166 -0.01627 D137 -2.02439 -0.00051 0.00000 -0.06630 -0.06634 -2.09074 D138 2.13657 -0.00030 0.00000 -0.06688 -0.06684 2.06974 D139 0.20272 0.00054 0.00000 0.02286 0.02288 0.22560 D140 -0.90152 0.00123 0.00000 0.04951 0.04983 -0.85169 D141 0.96283 0.00099 0.00000 0.01151 0.01121 0.97404 D142 -0.14141 0.00167 0.00000 0.03816 0.03816 -0.10325 D143 -1.94177 -0.00050 0.00000 -0.01141 -0.01147 -1.95324 D144 -3.04601 0.00018 0.00000 0.01524 0.01548 -3.03053 D145 -0.06973 0.00068 0.00000 0.03322 0.03353 -0.03620 D146 -1.17397 0.00136 0.00000 0.05987 0.06049 -1.11348 D147 -0.65417 0.00052 0.00000 0.01569 0.01537 -0.63880 D148 -1.75841 0.00120 0.00000 0.04234 0.04232 -1.71608 D149 2.64419 -0.00018 0.00000 0.00498 0.00511 2.64930 D150 -2.79618 -0.00115 0.00000 -0.02028 -0.02021 -2.81638 D151 -0.01544 0.00119 0.00000 -0.00652 -0.00648 -0.02192 D152 -0.73398 -0.00024 0.00000 -0.00667 -0.00637 -0.74035 D153 2.34343 0.00048 0.00000 0.01605 0.01622 2.35966 D154 0.95557 0.00048 0.00000 -0.03761 -0.03780 0.91777 D155 0.23703 -0.00096 0.00000 -0.03775 -0.03770 0.19934 D156 -2.96874 -0.00023 0.00000 -0.01503 -0.01510 -2.98384 D157 -0.95404 -0.00059 0.00000 -0.01349 -0.01362 -0.96766 D158 -3.05284 -0.00114 0.00000 -0.01247 -0.01257 -3.06541 D159 -2.94823 -0.00013 0.00000 -0.02084 -0.02129 -2.96952 D160 1.23616 -0.00068 0.00000 -0.01983 -0.02024 1.21592 D161 1.17280 -0.00071 0.00000 -0.01830 -0.01846 1.15434 D162 -0.92600 -0.00126 0.00000 -0.01729 -0.01741 -0.94341 D163 0.83204 0.00020 0.00000 -0.00157 -0.00189 0.83015 D164 2.94539 0.00069 0.00000 -0.00252 -0.00256 2.94284 D165 2.81348 -0.00027 0.00000 -0.00741 -0.00753 2.80595 D166 -1.35635 0.00023 0.00000 -0.00835 -0.00820 -1.36455 D167 -1.23377 0.00040 0.00000 -0.00340 -0.00338 -1.23715 D168 0.87959 0.00089 0.00000 -0.00434 -0.00405 0.87554 D169 -1.99069 -0.00170 0.00000 -0.02979 -0.02956 -2.02025 D170 0.86408 -0.00023 0.00000 -0.00393 -0.00381 0.86027 D171 1.76180 0.00068 0.00000 0.02152 0.02133 1.78313 D172 -1.30174 -0.00017 0.00000 -0.00618 -0.00618 -1.30792 D173 2.12172 0.00002 0.00000 -0.05109 -0.05113 2.07060 D174 -2.00972 0.00000 0.00000 -0.07105 -0.07100 -2.08072 D175 0.07147 -0.00023 0.00000 -0.06623 -0.06618 0.00528 Item Value Threshold Converged? Maximum Force 0.012011 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.109140 0.001800 NO RMS Displacement 0.018659 0.001200 NO Predicted change in Energy=-5.127599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554615 0.747155 2.529020 2 6 0 -0.880658 2.103146 2.570592 3 6 0 0.466498 2.049493 2.509176 4 6 0 1.026964 0.633171 2.396301 5 6 0 0.420730 0.148810 1.070141 6 6 0 -1.118007 0.139986 1.168077 7 6 0 -0.999933 -0.047928 3.712232 8 6 0 0.521239 -0.094129 3.641053 9 6 0 0.723296 1.349160 0.158882 10 8 0 -0.453018 1.960760 -0.280578 11 6 0 -1.554049 1.214200 0.133862 12 8 0 -2.639178 1.533802 -0.320069 13 1 0 -1.604579 -0.835983 0.963321 14 1 0 0.895588 -0.798005 0.740999 15 8 0 1.748805 1.981520 -0.043215 16 1 0 -2.671701 0.803581 2.562179 17 1 0 -1.435106 -1.078488 3.719965 18 1 0 0.873902 -1.158211 3.628950 19 1 0 2.140588 0.631801 2.303972 20 1 0 1.143554 2.900288 2.392510 21 1 0 -1.492150 3.009811 2.576153 22 1 0 -1.315196 0.471728 4.652006 23 1 0 0.966279 0.395593 4.544340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514813 0.000000 3 C 2.404450 1.349622 0.000000 4 C 2.587501 2.414586 1.527361 0.000000 5 C 2.527515 2.786466 2.384431 1.536497 0.000000 6 C 1.552883 2.424331 2.820535 2.520449 1.541876 7 C 1.529648 2.438173 2.827886 2.510753 3.006266 8 C 2.500710 2.817663 2.424718 1.527786 2.584320 9 C 3.341982 2.992910 2.465825 2.368734 1.537133 10 O 3.252721 2.886576 2.938726 3.334445 2.423023 11 C 2.440268 2.679801 3.228380 3.481071 2.431343 12 O 3.148395 3.431103 4.232704 4.650849 3.635096 13 H 2.227158 3.427224 3.873628 3.337194 2.254574 14 H 3.404121 3.862531 3.379174 2.192156 1.109182 15 O 4.364933 3.709563 2.857207 2.879295 2.522334 16 H 1.119001 2.212866 3.376892 3.706303 3.495430 17 H 2.183027 3.428012 3.855694 3.277751 3.460051 18 H 3.276883 3.851630 3.421876 2.179886 2.908810 19 H 3.703847 3.371034 2.203301 1.117446 2.171066 20 H 3.454669 2.182793 1.093557 2.270116 3.137158 21 H 2.264009 1.093615 2.182429 3.467953 3.756662 22 H 2.154124 2.680043 3.202420 3.255761 3.993428 23 H 3.246539 3.197279 2.669655 2.161989 3.525419 6 7 8 9 10 6 C 0.000000 7 C 2.553816 0.000000 8 C 2.976163 1.523537 0.000000 9 C 2.423009 4.188994 3.774841 0.000000 10 O 2.419924 4.502941 4.533315 1.396744 0.000000 11 C 1.553599 3.834676 4.280063 2.281477 1.393335 12 O 2.543868 4.631247 5.322489 3.401429 2.227813 13 H 1.109591 2.922865 3.498529 3.292563 3.270344 14 H 2.262032 3.603310 3.007639 2.231337 3.236224 15 O 3.616226 5.077165 4.403303 1.221635 2.214677 16 H 2.190398 2.200568 3.487796 4.195175 3.787200 17 H 2.845586 1.118700 2.191456 4.820113 5.119167 18 H 3.421829 2.179661 1.121065 4.283803 5.174274 19 H 3.485768 3.508290 2.221948 2.669219 3.895231 20 H 3.772686 3.876620 3.303433 2.751673 3.252254 21 H 3.218471 3.298897 3.849960 3.675481 3.215776 22 H 3.505238 1.119200 2.171339 5.011337 5.224074 23 H 3.976019 2.180619 1.119738 4.494504 5.267256 11 12 13 14 15 11 C 0.000000 12 O 1.218895 0.000000 13 H 2.212195 2.886757 0.000000 14 H 3.227740 4.365520 2.510320 0.000000 15 O 3.395435 4.419445 4.494065 3.011433 0.000000 16 H 2.704529 2.973488 2.526513 4.313621 5.264646 17 H 4.258016 4.959407 2.772475 3.792762 5.801936 18 H 4.872261 5.931561 3.654077 2.910409 4.910007 19 H 4.324223 5.526786 4.240048 2.457083 2.735786 20 H 3.901467 4.851230 4.853301 4.057874 2.672680 21 H 3.031968 3.447082 4.171810 4.854745 4.292116 22 H 4.584968 5.253804 3.924315 4.668593 5.806262 23 H 5.145336 6.160950 4.577093 3.986863 4.916622 16 17 18 19 20 16 H 0.000000 17 H 2.532157 0.000000 18 H 4.190219 2.312176 0.000000 19 H 4.822272 4.209004 2.562070 0.000000 20 H 4.356735 4.923645 4.251224 2.479505 0.000000 21 H 2.501797 4.245674 4.907035 4.350379 2.644363 22 H 2.513485 1.812801 2.914703 4.181068 4.129005 23 H 4.162969 2.935840 1.805762 2.540481 3.306856 21 22 23 21 H 0.000000 22 H 3.283648 0.000000 23 H 4.092892 2.285283 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 0.859817 -1.352513 0.222163 2 6 0 0.520816 -0.498733 1.426653 3 6 0 0.682213 0.825857 1.224431 4 6 0 1.159146 1.185764 -0.181212 5 6 0 0.014142 0.655941 -1.058182 6 6 0 -0.119857 -0.869945 -0.881836 7 6 0 2.315262 -1.042429 -0.131887 8 6 0 2.490755 0.455515 -0.347600 9 6 0 -1.205726 1.219840 -0.312045 10 8 0 -2.001126 0.195043 0.205666 11 6 0 -1.518251 -1.038503 -0.226280 12 8 0 -2.210793 -2.013986 0.007221 13 1 0 -0.037681 -1.467934 -1.812883 14 1 0 0.113315 1.021247 -2.100775 15 8 0 -1.463324 2.340810 0.099610 16 1 0 0.705361 -2.447344 0.394358 17 1 0 2.620651 -1.619525 -1.040285 18 1 0 2.906150 0.651096 -1.370333 19 1 0 1.239028 2.291181 -0.323897 20 1 0 0.375172 1.626428 1.903165 21 1 0 0.116475 -0.971002 2.326355 22 1 0 2.954398 -1.374798 0.724642 23 1 0 3.219171 0.870950 0.394450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3342231 0.9692509 0.7041087 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 479.7677419858 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=895364. SCF Done: E(RAM1) = -0.134641097640 A.U. after 12 cycles Convg = 0.8105D-08 -V/T = 0.9972 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 0.005858875 0.003159999 0.000073798 2 6 0.003360273 -0.001885899 0.003736774 3 6 -0.003647821 0.000555295 0.005233561 4 6 -0.006589065 0.018089258 0.016588396 5 6 0.000912036 0.005609683 -0.000382850 6 6 -0.006918504 0.019502361 -0.006812746 7 6 -0.000500275 -0.001376361 -0.006526486 8 6 0.002696975 -0.011616306 -0.008084188 9 6 -0.003948356 0.000905871 0.000505955 10 8 -0.000513970 -0.006346766 -0.012985817 11 6 0.006132086 -0.016315667 0.008315629 12 8 0.001059448 -0.000583846 0.000283934 13 1 0.002073543 -0.001686379 0.000229496 14 1 -0.003753845 -0.002021286 -0.003875393 15 8 0.001410578 -0.006382942 -0.010084381 16 1 0.001229472 0.001225068 0.001127470 17 1 0.000751361 0.000128516 -0.000376744 18 1 -0.000123036 0.000593225 -0.000431247 19 1 0.000438734 -0.001240603 0.003927551 20 1 0.000268688 0.000609521 0.005627616 21 1 0.000671999 -0.000051536 0.002428633 22 1 -0.001228413 -0.001108655 0.001498101 23 1 0.000359217 0.000237446 -0.000017063 ------------------------------------------------------------------- Cartesian Forces: Max 0.019502361 RMS 0.005861728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010934051 RMS 0.001240808 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 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 --- -0.00472 0.00255 0.00945 0.02066 0.02420 Eigenvalues --- 0.02817 0.02896 0.03009 0.03108 0.03156 Eigenvalues --- 0.03522 0.03663 0.03693 0.03879 0.04092 Eigenvalues --- 0.04200 0.04522 0.04742 0.04929 0.05044 Eigenvalues --- 0.05215 0.05674 0.05800 0.06421 0.06686 Eigenvalues --- 0.06844 0.07176 0.07303 0.07603 0.07885 Eigenvalues --- 0.08193 0.08406 0.08591 0.09330 0.09752 Eigenvalues --- 0.10747 0.11897 0.12455 0.13105 0.14451 Eigenvalues --- 0.16842 0.18613 0.20316 0.21479 0.24019 Eigenvalues --- 0.24324 0.24867 0.26093 0.26454 0.27713 Eigenvalues --- 0.29274 0.31444 0.33714 0.33733 0.34341 Eigenvalues --- 0.34797 0.36581 0.37230 0.37327 0.41212 Eigenvalues --- 0.73282 0.82316 1.007481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D96 D95 D97 D106 R19 1 0.45401 0.45319 0.45117 -0.40251 -0.09393 D90 D89 D91 D175 D173 1 0.09167 0.09086 0.08883 -0.08216 -0.08159 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00504 -0.00941 -0.00196 -0.00472 2 R2 0.07757 -0.00902 0.00712 0.00255 3 R3 -0.00081 -0.01702 0.00655 0.00945 4 R4 -0.04861 0.01024 0.00070 0.02066 5 R5 0.02657 -0.07490 0.00014 0.02420 6 R6 -0.00153 -0.01143 -0.00051 0.02817 7 R7 0.01917 -0.01033 0.00069 0.02896 8 R8 -0.04721 -0.01241 -0.00032 0.03009 9 R9 -0.04407 -0.02312 0.00040 0.03108 10 R10 0.00048 0.00085 0.00044 0.03156 11 R11 0.00162 0.00198 -0.00061 0.03522 12 R12 -0.04779 -0.02913 0.00052 0.03663 13 R13 -0.05386 -0.01357 0.00041 0.03693 14 R14 -0.03895 -0.05055 0.00011 0.03879 15 R15 0.00302 0.00051 -0.00002 0.04092 16 R16 0.06462 -0.04178 -0.00045 0.04200 17 R17 -0.00619 -0.02668 -0.00056 0.04522 18 R18 -0.04698 -0.00834 0.00049 0.04742 19 R19 -0.00458 -0.09393 0.00044 0.04929 20 R20 -0.04551 -0.00520 -0.00036 0.05044 21 R21 0.00239 -0.00108 -0.00049 0.05215 22 R22 0.12667 -0.02478 -0.00139 0.05674 23 R23 -0.17685 0.01717 0.00066 0.05800 24 R24 -0.01262 0.00086 -0.00077 0.06421 25 R25 -0.19428 0.00911 0.00073 0.06686 26 R26 -0.01418 -0.00908 -0.00093 0.06844 27 R27 -0.00620 -0.00943 -0.00133 0.07176 28 R28 -0.00388 0.00204 -0.00036 0.07303 29 R29 -0.01080 0.00486 -0.00064 0.07603 30 R30 0.26295 0.00820 -0.00008 0.07885 31 R31 -0.00407 0.00127 0.00007 0.08193 32 R32 0.01492 0.00400 -0.00036 0.08406 33 R33 0.00850 -0.00062 -0.00043 0.08591 34 R34 0.00718 0.00249 0.00098 0.09330 35 R35 -0.02864 -0.04024 0.00052 0.09752 36 R36 -0.03167 -0.02190 -0.00029 0.10747 37 R37 0.01120 -0.00094 0.00088 0.11897 38 R38 -0.00019 -0.00171 -0.00118 0.12455 39 R39 -0.04018 -0.03268 0.00017 0.13105 40 R40 -0.03110 -0.05624 -0.00266 0.14451 41 R41 -0.10002 -0.00806 -0.00171 0.16842 42 A1 -0.02016 -0.01283 -0.00190 0.18613 43 A2 0.02509 0.01868 -0.00252 0.20316 44 A3 -0.02236 0.00371 0.00087 0.21479 45 A4 -0.00347 0.01752 0.00160 0.24019 46 A5 -0.00532 -0.02267 0.00072 0.24324 47 A6 -0.02139 -0.01970 0.00127 0.24867 48 A7 -0.05275 -0.02169 -0.00342 0.26093 49 A8 -0.00637 -0.03061 -0.00058 0.26454 50 A9 0.02323 0.01734 0.00029 0.27713 51 A10 -0.03963 0.01289 0.00159 0.29274 52 A11 0.00532 -0.01442 0.00154 0.31444 53 A12 -0.01281 -0.02929 -0.00022 0.33714 54 A13 -0.00490 0.00018 -0.00085 0.33733 55 A14 0.00210 0.01291 0.00200 0.34341 56 A15 0.00006 0.00700 -0.00210 0.34797 57 A16 -0.00294 -0.00047 -0.00194 0.36581 58 A17 0.00495 -0.00670 0.00002 0.37230 59 A18 0.00578 -0.00656 -0.00076 0.37327 60 A19 0.00570 -0.00048 0.00102 0.41212 61 A20 0.00972 -0.00483 0.00065 0.73282 62 A21 0.00526 0.00244 -0.01563 0.82316 63 A22 0.00867 0.00344 -0.00789 1.00748 64 A23 -0.01026 0.00102 0.000001000.00000 65 A24 0.00524 0.00304 0.000001000.00000 66 A25 0.00146 0.00539 0.000001000.00000 67 A26 0.00984 0.00320 0.000001000.00000 68 A27 0.00195 0.00506 0.000001000.00000 69 A28 -0.02301 -0.00470 0.000001000.00000 70 A29 0.02459 -0.01138 0.000001000.00000 71 A30 -0.01787 0.01622 0.000001000.00000 72 A31 0.00432 -0.00525 0.000001000.00000 73 A32 0.03402 0.03012 0.000001000.00000 74 A33 -0.04376 0.01016 0.000001000.00000 75 A34 -0.02491 -0.01055 0.000001000.00000 76 A35 -0.00465 0.02966 0.000001000.00000 77 A36 0.01458 0.01773 0.000001000.00000 78 A37 0.00561 0.02424 0.000001000.00000 79 A38 -0.01362 0.00078 0.000001000.00000 80 A39 -0.02681 0.02298 0.000001000.00000 81 A40 -0.03338 0.02563 0.000001000.00000 82 A41 -0.02068 -0.01817 0.000001000.00000 83 A42 -0.02467 0.00184 0.000001000.00000 84 A43 -0.01514 0.00345 0.000001000.00000 85 A44 0.02673 0.01362 0.000001000.00000 86 A45 0.02975 0.01933 0.000001000.00000 87 A46 -0.02755 0.00391 0.000001000.00000 88 A47 0.00674 -0.00026 0.000001000.00000 89 A48 0.01451 0.01990 0.000001000.00000 90 A49 0.00968 0.01791 0.000001000.00000 91 A50 0.03786 0.00977 0.000001000.00000 92 A51 -0.01762 0.00628 0.000001000.00000 93 A52 -0.06390 0.00220 0.000001000.00000 94 A53 -0.07380 -0.02991 0.000001000.00000 95 A54 0.11203 0.01180 0.000001000.00000 96 A55 -0.07417 -0.01319 0.000001000.00000 97 A56 -0.00094 -0.01774 0.000001000.00000 98 A57 0.13044 0.03710 0.000001000.00000 99 A58 -0.00561 -0.01137 0.000001000.00000 100 A59 -0.02404 -0.01114 0.000001000.00000 101 A60 0.09159 0.00530 0.000001000.00000 102 A61 -0.20590 -0.00474 0.000001000.00000 103 A62 -0.05485 0.00367 0.000001000.00000 104 A63 0.00769 -0.00256 0.000001000.00000 105 A64 0.03414 -0.00747 0.000001000.00000 106 A65 0.00922 0.00554 0.000001000.00000 107 A66 0.00212 0.00311 0.000001000.00000 108 A67 0.00881 0.00555 0.000001000.00000 109 A68 0.01019 -0.00247 0.000001000.00000 110 A69 -0.00307 0.00430 0.000001000.00000 111 A70 0.01552 -0.00661 0.000001000.00000 112 A71 0.03564 -0.00593 0.000001000.00000 113 A72 0.00046 -0.00657 0.000001000.00000 114 A73 0.00307 0.00945 0.000001000.00000 115 A74 -0.00986 0.00767 0.000001000.00000 116 A75 0.00937 0.00604 0.000001000.00000 117 A76 0.00739 -0.00630 0.000001000.00000 118 A77 0.00366 -0.00644 0.000001000.00000 119 A78 -0.00138 -0.00475 0.000001000.00000 120 A79 -0.00121 0.00482 0.000001000.00000 121 A80 -0.00676 -0.00339 0.000001000.00000 122 A81 0.02986 -0.00680 0.000001000.00000 123 A82 -0.00837 -0.00101 0.000001000.00000 124 A83 0.00340 0.00358 0.000001000.00000 125 A84 -0.00479 -0.00162 0.000001000.00000 126 A85 0.00224 -0.00229 0.000001000.00000 127 A86 0.00828 0.00563 0.000001000.00000 128 A87 0.00795 0.00626 0.000001000.00000 129 A88 0.01054 0.00877 0.000001000.00000 130 A89 0.02136 0.00574 0.000001000.00000 131 A90 -0.03787 -0.04208 0.000001000.00000 132 A91 0.02373 0.00560 0.000001000.00000 133 A92 -0.02328 -0.04438 0.000001000.00000 134 A93 0.18536 0.00969 0.000001000.00000 135 D1 -0.04379 -0.00333 0.000001000.00000 136 D2 -0.04986 0.00269 0.000001000.00000 137 D3 -0.04200 0.00307 0.000001000.00000 138 D4 -0.04806 -0.02673 0.000001000.00000 139 D5 -0.05413 -0.02071 0.000001000.00000 140 D6 -0.04627 -0.02033 0.000001000.00000 141 D7 -0.04868 -0.00367 0.000001000.00000 142 D8 -0.05476 0.00234 0.000001000.00000 143 D9 -0.04689 0.00273 0.000001000.00000 144 D10 -0.00322 0.01941 0.000001000.00000 145 D11 -0.00930 0.02542 0.000001000.00000 146 D12 -0.00143 0.02581 0.000001000.00000 147 D13 0.03197 0.00359 0.000001000.00000 148 D14 0.01628 -0.00056 0.000001000.00000 149 D15 0.00553 0.00685 0.000001000.00000 150 D16 0.05142 0.05704 0.000001000.00000 151 D17 -0.10292 0.03149 0.000001000.00000 152 D18 -0.05476 0.04802 0.000001000.00000 153 D19 0.01407 0.07001 0.000001000.00000 154 D20 0.03906 0.04116 0.000001000.00000 155 D21 -0.11528 0.01560 0.000001000.00000 156 D22 -0.06712 0.03214 0.000001000.00000 157 D23 0.00171 0.05413 0.000001000.00000 158 D24 0.06066 0.05424 0.000001000.00000 159 D25 -0.09368 0.02869 0.000001000.00000 160 D26 -0.04552 0.04522 0.000001000.00000 161 D27 0.02331 0.06721 0.000001000.00000 162 D28 0.03572 0.05280 0.000001000.00000 163 D29 -0.11861 0.02725 0.000001000.00000 164 D30 -0.07045 0.04378 0.000001000.00000 165 D31 -0.00163 0.06577 0.000001000.00000 166 D32 0.02435 0.01189 0.000001000.00000 167 D33 -0.12999 -0.01366 0.000001000.00000 168 D34 -0.08183 0.00288 0.000001000.00000 169 D35 -0.01300 0.02486 0.000001000.00000 170 D36 -0.02834 -0.01516 0.000001000.00000 171 D37 -0.02283 -0.01322 0.000001000.00000 172 D38 -0.02369 -0.01014 0.000001000.00000 173 D39 -0.01818 -0.00820 0.000001000.00000 174 D40 -0.00472 0.01544 0.000001000.00000 175 D41 0.00079 0.01738 0.000001000.00000 176 D42 -0.00193 0.00911 0.000001000.00000 177 D43 -0.00323 0.01576 0.000001000.00000 178 D44 0.00128 0.02447 0.000001000.00000 179 D45 0.00525 0.02116 0.000001000.00000 180 D46 0.00376 -0.00261 0.000001000.00000 181 D47 0.00246 0.00405 0.000001000.00000 182 D48 0.00697 0.01276 0.000001000.00000 183 D49 0.01094 0.00945 0.000001000.00000 184 D50 -0.00358 0.00151 0.000001000.00000 185 D51 -0.00489 0.00817 0.000001000.00000 186 D52 -0.00037 0.01687 0.000001000.00000 187 D53 0.00359 0.01357 0.000001000.00000 188 D54 0.00428 -0.00225 0.000001000.00000 189 D55 0.00351 -0.01077 0.000001000.00000 190 D56 -0.00771 -0.00048 0.000001000.00000 191 D57 -0.00234 -0.00420 0.000001000.00000 192 D58 -0.00126 -0.00805 0.000001000.00000 193 D59 0.00411 -0.01176 0.000001000.00000 194 D60 0.04547 0.00298 0.000001000.00000 195 D61 0.00764 -0.02384 0.000001000.00000 196 D62 0.04470 0.00650 0.000001000.00000 197 D63 0.00562 -0.01421 0.000001000.00000 198 D64 0.04543 0.00027 0.000001000.00000 199 D65 0.00761 -0.02655 0.000001000.00000 200 D66 0.04467 0.00379 0.000001000.00000 201 D67 0.00559 -0.01692 0.000001000.00000 202 D68 0.04010 -0.00778 0.000001000.00000 203 D69 0.00228 -0.03460 0.000001000.00000 204 D70 0.03933 -0.00426 0.000001000.00000 205 D71 0.00026 -0.02497 0.000001000.00000 206 D72 -0.01167 0.00067 0.000001000.00000 207 D73 -0.00721 0.00377 0.000001000.00000 208 D74 0.00426 -0.00930 0.000001000.00000 209 D75 -0.00397 0.00882 0.000001000.00000 210 D76 0.00665 -0.00299 0.000001000.00000 211 D77 -0.00742 0.00422 0.000001000.00000 212 D78 -0.00665 0.01770 0.000001000.00000 213 D79 -0.01387 -0.00886 0.000001000.00000 214 D80 0.01629 -0.01207 0.000001000.00000 215 D81 -0.00778 0.00340 0.000001000.00000 216 D82 0.00350 0.00403 0.000001000.00000 217 D83 0.00462 0.05768 0.000001000.00000 218 D84 -0.01884 0.05850 0.000001000.00000 219 D85 -0.07687 0.05566 0.000001000.00000 220 D86 0.00122 0.05599 0.000001000.00000 221 D87 -0.02224 0.05681 0.000001000.00000 222 D88 -0.08028 0.05397 0.000001000.00000 223 D89 -0.02973 0.09086 0.000001000.00000 224 D90 -0.05319 0.09167 0.000001000.00000 225 D91 -0.11122 0.08883 0.000001000.00000 226 D92 -0.00292 0.03171 0.000001000.00000 227 D93 -0.02638 0.03252 0.000001000.00000 228 D94 -0.08441 0.02969 0.000001000.00000 229 D95 -0.26840 0.45319 0.000001000.00000 230 D96 -0.29186 0.45401 0.000001000.00000 231 D97 -0.34990 0.45117 0.000001000.00000 232 D98 0.01869 0.04385 0.000001000.00000 233 D99 -0.00477 0.04467 0.000001000.00000 234 D100 -0.06281 0.04183 0.000001000.00000 235 D101 0.05354 -0.05738 0.000001000.00000 236 D102 0.04400 -0.04354 0.000001000.00000 237 D103 0.03748 -0.00544 0.000001000.00000 238 D104 0.02794 0.00840 0.000001000.00000 239 D105 -0.00499 0.00222 0.000001000.00000 240 D106 0.27354 -0.40251 0.000001000.00000 241 D107 0.00548 0.01643 0.000001000.00000 242 D108 -0.00740 0.00466 0.000001000.00000 243 D109 0.01192 0.01235 0.000001000.00000 244 D110 0.03724 0.04611 0.000001000.00000 245 D111 -0.01546 -0.00405 0.000001000.00000 246 D112 0.00386 0.00365 0.000001000.00000 247 D113 0.02917 0.03740 0.000001000.00000 248 D114 -0.05974 -0.04078 0.000001000.00000 249 D115 -0.04042 -0.03308 0.000001000.00000 250 D116 -0.01511 0.00067 0.000001000.00000 251 D117 -0.01060 0.00008 0.000001000.00000 252 D118 -0.01183 -0.00435 0.000001000.00000 253 D119 0.02581 -0.02877 0.000001000.00000 254 D120 -0.01956 0.01130 0.000001000.00000 255 D121 -0.00800 0.00146 0.000001000.00000 256 D122 0.03139 0.03250 0.000001000.00000 257 D123 0.03015 0.02807 0.000001000.00000 258 D124 0.06779 0.00365 0.000001000.00000 259 D125 0.02243 0.04373 0.000001000.00000 260 D126 0.03399 0.03388 0.000001000.00000 261 D127 0.00755 -0.00153 0.000001000.00000 262 D128 0.01524 -0.00336 0.000001000.00000 263 D129 -0.00669 0.00504 0.000001000.00000 264 D130 -0.01976 -0.03551 0.000001000.00000 265 D131 -0.01206 -0.03735 0.000001000.00000 266 D132 -0.03399 -0.02894 0.000001000.00000 267 D133 -0.03817 -0.07479 0.000001000.00000 268 D134 -0.10072 -0.07653 0.000001000.00000 269 D135 0.04082 -0.05221 0.000001000.00000 270 D136 -0.02173 -0.05395 0.000001000.00000 271 D137 0.06201 -0.07537 0.000001000.00000 272 D138 -0.00054 -0.07711 0.000001000.00000 273 D139 -0.00343 0.01115 0.000001000.00000 274 D140 -0.00597 0.01769 0.000001000.00000 275 D141 0.02983 -0.00390 0.000001000.00000 276 D142 0.02729 0.00264 0.000001000.00000 277 D143 -0.00018 0.01447 0.000001000.00000 278 D144 -0.00272 0.02102 0.000001000.00000 279 D145 -0.01122 0.01555 0.000001000.00000 280 D146 -0.01376 0.02209 0.000001000.00000 281 D147 -0.00649 -0.00013 0.000001000.00000 282 D148 -0.00903 0.00642 0.000001000.00000 283 D149 0.00435 -0.02064 0.000001000.00000 284 D150 0.00827 -0.01209 0.000001000.00000 285 D151 0.00455 0.00410 0.000001000.00000 286 D152 -0.02300 0.00865 0.000001000.00000 287 D153 -0.00519 0.00172 0.000001000.00000 288 D154 0.00678 -0.00470 0.000001000.00000 289 D155 -0.02076 -0.00015 0.000001000.00000 290 D156 -0.00295 -0.00708 0.000001000.00000 291 D157 0.02394 -0.00021 0.000001000.00000 292 D158 0.00973 -0.00212 0.000001000.00000 293 D159 0.00826 -0.00437 0.000001000.00000 294 D160 -0.00596 -0.00628 0.000001000.00000 295 D161 -0.00249 0.00304 0.000001000.00000 296 D162 -0.01671 0.00113 0.000001000.00000 297 D163 -0.02920 -0.00183 0.000001000.00000 298 D164 0.00019 0.00479 0.000001000.00000 299 D165 0.00096 -0.00505 0.000001000.00000 300 D166 0.03035 0.00158 0.000001000.00000 301 D167 -0.01184 0.01106 0.000001000.00000 302 D168 0.01755 0.01768 0.000001000.00000 303 D169 0.01202 -0.00946 0.000001000.00000 304 D170 0.04965 -0.03388 0.000001000.00000 305 D171 -0.00355 0.00290 0.000001000.00000 306 D172 -0.02548 0.01130 0.000001000.00000 307 D173 -0.19014 -0.08159 0.000001000.00000 308 D174 -0.11116 -0.05901 0.000001000.00000 309 D175 -0.08996 -0.08216 0.000001000.00000 RFO step: Lambda0=7.051178414D-04 Lambda=-8.04471561D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.01957340 RMS(Int)= 0.00054058 Iteration 2 RMS(Cart)= 0.00044094 RMS(Int)= 0.00026290 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00026290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86258 -0.00260 0.00000 -0.00574 -0.00635 2.85624 R2 2.93452 -0.00039 0.00000 -0.02999 -0.02978 2.90474 R3 2.89062 -0.00300 0.00000 -0.01040 -0.01062 2.88000 R4 4.61144 -0.00317 0.00000 0.01289 0.01267 4.62411 R5 4.20872 -0.00025 0.00000 -0.01192 -0.01177 4.19695 R6 2.11461 -0.00113 0.00000 -0.00246 -0.00246 2.11214 R7 2.55042 -0.00374 0.00000 -0.01179 -0.01249 2.53793 R8 5.45484 0.00340 0.00000 0.11709 0.11684 5.57168 R9 5.06409 0.00123 0.00000 0.06476 0.06492 5.12901 R10 2.06663 -0.00041 0.00000 -0.00077 -0.00077 2.06587 R11 2.88629 -0.00147 0.00000 -0.00212 -0.00232 2.88398 R12 4.65973 0.00130 0.00000 0.04402 0.04414 4.70388 R13 5.55339 0.00257 0.00000 0.11420 0.11406 5.66745 R14 5.39934 0.00131 0.00000 0.05560 0.05550 5.45484 R15 2.06652 -0.00043 0.00000 -0.00214 -0.00231 2.06421 R16 2.90356 0.00096 0.00000 0.00146 0.00149 2.90505 R17 2.88710 -0.00464 0.00000 -0.01951 -0.01903 2.86807 R18 4.47626 0.00005 0.00000 0.02891 0.02883 4.50508 R19 4.14258 0.00136 0.00000 0.04052 0.04055 4.18312 R20 5.44108 0.00055 0.00000 0.04510 0.04503 5.48611 R21 2.11167 -0.00005 0.00000 -0.00116 -0.00099 2.11068 R22 2.91372 -0.00239 0.00000 0.00023 -0.00008 2.91364 R23 2.90476 -0.00446 0.00000 -0.00249 -0.00266 2.90210 R24 2.09605 0.00095 0.00000 0.00159 0.00169 2.09774 R25 2.93588 -0.01093 0.00000 -0.01079 -0.01061 2.92526 R26 2.09682 0.00059 0.00000 0.00233 0.00220 2.09902 R27 2.87907 -0.00201 0.00000 -0.00617 -0.00633 2.87274 R28 2.11404 -0.00041 0.00000 -0.00032 -0.00032 2.11372 R29 2.11498 0.00159 0.00000 0.00130 0.00128 2.11626 R30 4.12077 -0.00073 0.00000 0.00959 0.00965 4.13042 R31 2.11851 -0.00060 0.00000 -0.00295 -0.00295 2.11556 R32 2.11600 0.00028 0.00000 0.00048 0.00120 2.11719 R33 2.63946 -0.00454 0.00000 -0.00216 -0.00178 2.63769 R34 2.30856 -0.00040 0.00000 -0.00003 0.00022 2.30878 R35 5.04409 0.00125 0.00000 0.05329 0.05337 5.09746 R36 5.19991 0.00221 0.00000 0.08172 0.08186 5.28177 R37 2.63302 -0.00156 0.00000 -0.00142 -0.00085 2.63217 R38 2.30338 -0.00120 0.00000 -0.00031 -0.00031 2.30306 R39 5.16989 0.00236 0.00000 0.08048 0.08048 5.25037 R40 5.05063 0.00275 0.00000 0.10464 0.10470 5.15533 R41 4.07070 -0.00068 0.00000 0.00110 0.00114 4.07184 A1 1.82240 -0.00021 0.00000 0.01119 0.01153 1.83394 A2 1.85743 -0.00104 0.00000 0.00647 0.00682 1.86424 A3 2.29907 0.00010 0.00000 0.01220 0.01231 2.31137 A4 1.98035 0.00050 0.00000 -0.00963 -0.00994 1.97041 A5 1.95274 0.00123 0.00000 -0.01386 -0.01423 1.93851 A6 1.90325 -0.00044 0.00000 0.01317 0.01305 1.91631 A7 2.60336 -0.00166 0.00000 -0.01893 -0.01974 2.58362 A8 1.75427 0.00063 0.00000 -0.02475 -0.02515 1.72912 A9 1.94474 0.00000 0.00000 -0.00710 -0.00701 1.93773 A10 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2.84617 D120 2.46547 0.00012 0.00000 -0.00011 -0.00018 2.46529 D121 1.68090 0.00020 0.00000 0.00284 0.00285 1.68375 D122 -2.57413 -0.00058 0.00000 -0.03502 -0.03482 -2.60894 D123 2.18910 -0.00232 0.00000 -0.06945 -0.06925 2.11985 D124 -1.21356 -0.00126 0.00000 -0.04004 -0.04013 -1.25369 D125 -1.59526 -0.00086 0.00000 -0.03946 -0.03931 -1.63457 D126 -2.37984 -0.00079 0.00000 -0.03651 -0.03627 -2.41611 D127 -1.46658 -0.00066 0.00000 -0.00527 -0.00519 -1.47177 D128 -0.21154 -0.00069 0.00000 0.01030 0.01012 -0.20141 D129 2.98059 -0.00044 0.00000 -0.00283 -0.00281 2.97778 D130 2.64052 0.00106 0.00000 0.02263 0.02256 2.66308 D131 -2.38762 0.00103 0.00000 0.03820 0.03788 -2.34975 D132 0.80451 0.00129 0.00000 0.02507 0.02494 0.82945 D133 -0.02542 -0.00030 0.00000 -0.05963 -0.06009 -0.08552 D134 -2.14813 0.00031 0.00000 -0.05713 -0.05733 -2.20546 D135 2.10644 -0.00026 0.00000 -0.06452 -0.06475 2.04169 D136 -0.01627 0.00034 0.00000 -0.06202 -0.06199 -0.07825 D137 -2.09074 -0.00099 0.00000 -0.07037 -0.07055 -2.16128 D138 2.06974 -0.00038 0.00000 -0.06787 -0.06778 2.00196 D139 0.22560 0.00060 0.00000 0.01923 0.01927 0.24487 D140 -0.85169 0.00136 0.00000 0.04990 0.05012 -0.80157 D141 0.97404 0.00061 0.00000 0.00820 0.00788 0.98192 D142 -0.10325 0.00137 0.00000 0.03887 0.03872 -0.06453 D143 -1.95324 -0.00048 0.00000 -0.01721 -0.01720 -1.97044 D144 -3.03053 0.00028 0.00000 0.01347 0.01365 -3.01688 D145 -0.03620 0.00078 0.00000 0.03249 0.03298 -0.00321 D146 -1.11348 0.00155 0.00000 0.06317 0.06383 -1.04966 D147 -0.63880 0.00067 0.00000 0.01521 0.01483 -0.62396 D148 -1.71608 0.00143 0.00000 0.04588 0.04568 -1.67040 D149 2.64930 -0.00037 0.00000 0.00260 0.00243 2.65173 D150 -2.81638 -0.00071 0.00000 -0.01464 -0.01466 -2.83105 D151 -0.02192 0.00096 0.00000 -0.01048 -0.01035 -0.03227 D152 -0.74035 0.00065 0.00000 0.00318 0.00345 -0.73690 D153 2.35966 0.00046 0.00000 0.01407 0.01416 2.37381 D154 0.91777 0.00008 0.00000 -0.04375 -0.04379 0.87399 D155 0.19934 -0.00022 0.00000 -0.03009 -0.02998 0.16935 D156 -2.98384 -0.00041 0.00000 -0.01920 -0.01928 -3.00312 D157 -0.96766 -0.00069 0.00000 -0.01312 -0.01318 -0.98084 D158 -3.06541 -0.00166 0.00000 -0.02282 -0.02289 -3.08830 D159 -2.96952 0.00007 0.00000 -0.02051 -0.02087 -2.99038 D160 1.21592 -0.00089 0.00000 -0.03021 -0.03057 1.18535 D161 1.15434 -0.00045 0.00000 -0.01138 -0.01143 1.14291 D162 -0.94341 -0.00142 0.00000 -0.02108 -0.02114 -0.96455 D163 0.83015 0.00044 0.00000 0.00553 0.00530 0.83545 D164 2.94284 0.00088 0.00000 0.00775 0.00789 2.95073 D165 2.80595 -0.00008 0.00000 -0.00210 -0.00249 2.80346 D166 -1.36455 0.00037 0.00000 0.00012 0.00010 -1.36445 D167 -1.23715 0.00035 0.00000 -0.00170 -0.00170 -1.23885 D168 0.87554 0.00079 0.00000 0.00052 0.00089 0.87643 D169 -2.02025 -0.00171 0.00000 -0.03438 -0.03425 -2.05450 D170 0.86027 -0.00065 0.00000 -0.00497 -0.00513 0.85514 D171 1.78313 -0.00018 0.00000 0.01654 0.01625 1.79938 D172 -1.30792 0.00008 0.00000 0.00341 0.00332 -1.30461 D173 2.07060 -0.00020 0.00000 -0.06427 -0.06445 2.00615 D174 -2.08072 -0.00017 0.00000 -0.06916 -0.06911 -2.14983 D175 0.00528 -0.00089 0.00000 -0.07500 -0.07490 -0.06962 Item Value Threshold Converged? Maximum Force 0.010934 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.135778 0.001800 NO RMS Displacement 0.019659 0.001200 NO Predicted change in Energy=-4.283334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546445 0.760161 2.530137 2 6 0 -0.864754 2.107919 2.587931 3 6 0 0.475384 2.050252 2.521717 4 6 0 1.024179 0.631125 2.403446 5 6 0 0.411371 0.155577 1.076204 6 6 0 -1.126983 0.157519 1.179723 7 6 0 -0.998008 -0.061377 3.690723 8 6 0 0.521579 -0.073905 3.649957 9 6 0 0.717213 1.340360 0.148195 10 8 0 -0.455956 1.929081 -0.326516 11 6 0 -1.557076 1.204664 0.123901 12 8 0 -2.641176 1.517647 -0.336610 13 1 0 -1.603552 -0.824777 0.975391 14 1 0 0.854576 -0.798548 0.721973 15 8 0 1.741540 1.969129 -0.071080 16 1 0 -2.660506 0.833748 2.582124 17 1 0 -1.408680 -1.100920 3.648114 18 1 0 0.899119 -1.127674 3.668102 19 1 0 2.138247 0.618981 2.324561 20 1 0 1.158062 2.897689 2.426872 21 1 0 -1.472172 3.016441 2.615099 22 1 0 -1.345108 0.408107 4.646352 23 1 0 0.948402 0.450061 4.543552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511454 0.000000 3 C 2.398375 1.343012 0.000000 4 C 2.576977 2.404792 1.526134 0.000000 5 C 2.512465 2.779470 2.383988 1.537287 0.000000 6 C 1.537122 2.419891 2.819746 2.519781 1.541834 7 C 1.524030 2.437161 2.827798 2.495173 2.978108 8 C 2.495273 2.794670 2.405640 1.517717 2.586312 9 C 3.336829 3.007338 2.489184 2.383988 1.535725 10 O 3.273531 2.948407 2.999086 3.365737 2.421817 11 C 2.446971 2.714153 3.255064 3.491154 2.425335 12 O 3.160769 3.472324 4.262236 4.661401 3.628956 13 H 2.220928 3.427362 3.870258 3.326254 2.243027 14 H 3.385842 3.858166 3.390948 2.213612 1.110074 15 O 4.363344 3.725905 2.886577 2.903126 2.524793 16 H 1.117699 2.201879 3.364126 3.694576 3.487713 17 H 2.175425 3.422936 3.840359 3.235427 3.392063 18 H 3.292365 3.840193 3.404845 2.169878 2.933013 19 H 3.693121 3.362190 2.202844 1.116923 2.180651 20 H 3.448775 2.177490 1.092334 2.270635 3.146590 21 H 2.259100 1.093209 2.176055 3.459234 3.755059 22 H 2.154726 2.712416 3.244211 3.270151 3.986847 23 H 3.220910 3.140140 2.621483 2.149088 3.521026 6 7 8 9 10 6 C 0.000000 7 C 2.523821 0.000000 8 C 2.978821 1.520186 0.000000 9 C 2.421615 4.178081 3.781634 0.000000 10 O 2.420220 4.515967 4.558494 1.395804 0.000000 11 C 1.547983 3.825917 4.288196 2.278463 1.392882 12 O 2.538108 4.627389 5.331865 3.397829 2.223638 13 H 1.110754 2.884873 3.497613 3.279943 3.255100 14 H 2.247259 3.576166 3.034647 2.218787 3.202621 15 O 3.615917 5.077326 4.416833 1.221751 2.212654 16 H 2.185340 2.189552 3.477035 4.194002 3.810510 17 H 2.784956 1.118533 2.186473 4.767463 5.087856 18 H 3.456710 2.176371 1.119506 4.302793 5.209314 19 H 3.490749 3.487891 2.202358 2.697461 3.933759 20 H 3.779595 3.873246 3.275885 2.794994 3.335327 21 H 3.217591 3.294657 3.820500 3.699766 3.296687 22 H 3.482513 1.119875 2.170176 5.035443 5.275735 23 H 3.963351 2.185726 1.120371 4.490573 5.279894 11 12 13 14 15 11 C 0.000000 12 O 1.218729 0.000000 13 H 2.201324 2.878360 0.000000 14 H 3.191647 4.325001 2.471296 0.000000 15 O 3.391650 4.413903 4.482260 3.012586 0.000000 16 H 2.719927 2.997850 2.539576 4.298878 5.263705 17 H 4.214003 4.924832 2.694008 3.711611 5.760338 18 H 4.902454 5.963986 3.688604 2.964791 4.927611 19 H 4.340662 5.543674 4.231520 2.495093 2.778376 20 H 3.942333 4.896484 4.856960 4.081783 2.728083 21 H 3.081528 3.510775 4.178618 4.853021 4.317448 22 H 4.596956 5.266952 3.881076 4.657830 5.849645 23 H 5.136162 6.151487 4.568310 4.021479 4.922546 16 17 18 19 20 16 H 0.000000 17 H 2.538965 0.000000 18 H 4.206834 2.308041 0.000000 19 H 4.810457 4.158190 2.528111 0.000000 20 H 4.343434 4.905963 4.220338 2.482688 0.000000 21 H 2.485432 4.245446 4.889328 4.343657 2.639633 22 H 2.484447 1.810437 2.890009 4.191533 4.170128 23 H 4.125365 2.960269 1.805018 2.523526 3.242710 21 22 23 21 H 0.000000 22 H 3.308404 0.000000 23 H 4.020499 2.296196 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 0.858502 -1.345199 0.233089 2 6 0 0.556136 -0.481277 1.435881 3 6 0 0.716803 0.834926 1.222624 4 6 0 1.173258 1.176748 -0.192965 5 6 0 0.010938 0.643996 -1.046451 6 6 0 -0.126079 -0.879311 -0.851481 7 6 0 2.298175 -1.050348 -0.170735 8 6 0 2.494196 0.446305 -0.351210 9 6 0 -1.207540 1.218399 -0.309006 10 8 0 -2.025816 0.202252 0.187117 11 6 0 -1.527483 -1.035436 -0.212775 12 8 0 -2.225219 -2.006366 0.023363 13 1 0 -0.053172 -1.471890 -1.788129 14 1 0 0.074108 0.975845 -2.103877 15 8 0 -1.470401 2.341969 0.092453 16 1 0 0.713368 -2.435238 0.433092 17 1 0 2.550613 -1.603709 -1.109448 18 1 0 2.926946 0.659457 -1.361451 19 1 0 1.272507 2.278742 -0.345530 20 1 0 0.443326 1.641808 1.906250 21 1 0 0.180171 -0.946782 2.350792 22 1 0 2.972674 -1.423086 0.641815 23 1 0 3.209501 0.849191 0.411190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3395218 0.9628047 0.7012222 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 479.6065057376 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=895364. SCF Done: E(RAM1) = -0.138540969808 A.U. after 12 cycles Convg = 0.7383D-08 -V/T = 0.9971 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 -0.000076033 0.005514536 0.003955216 2 6 -0.004005852 0.001984889 0.003541633 3 6 0.004361693 0.002092390 0.003364483 4 6 -0.001294997 0.020192400 0.008268898 5 6 0.003119506 0.004711869 -0.000841557 6 6 -0.004462228 0.014419369 -0.014241390 7 6 -0.001825602 -0.003357934 0.000511727 8 6 0.002455948 -0.015891767 -0.003798370 9 6 -0.001986014 0.001565637 0.000773791 10 8 -0.000612134 -0.005748448 -0.010573749 11 6 0.004019328 -0.013815353 0.006969983 12 8 -0.000300107 -0.000359289 0.000131199 13 1 0.000912918 -0.001788609 0.000925284 14 1 -0.001829527 -0.001490344 -0.001409467 15 8 0.001138902 -0.006813002 -0.008458087 16 1 -0.000616623 0.000903000 0.000319443 17 1 0.000352478 -0.000510047 -0.000188423 18 1 0.000071291 -0.000895413 0.000238568 19 1 0.000891140 -0.000961724 0.001697694 20 1 0.000950275 0.000967652 0.004804832 21 1 0.000189069 0.000474110 0.002117962 22 1 -0.000969966 -0.000981132 0.001131398 23 1 -0.000483465 -0.000212787 0.000758931 ------------------------------------------------------------------- Cartesian Forces: Max 0.020192400 RMS 0.005279035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009524361 RMS 0.001056604 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 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 --- -0.00359 0.00204 0.00817 0.02117 0.02411 Eigenvalues --- 0.02783 0.02876 0.02984 0.03086 0.03159 Eigenvalues --- 0.03522 0.03654 0.03707 0.03891 0.04077 Eigenvalues --- 0.04170 0.04514 0.04712 0.04927 0.04987 Eigenvalues --- 0.05177 0.05680 0.05788 0.06380 0.06641 Eigenvalues --- 0.06810 0.07154 0.07244 0.07601 0.07901 Eigenvalues --- 0.08236 0.08480 0.08592 0.09328 0.09722 Eigenvalues --- 0.10743 0.11992 0.12584 0.13307 0.14644 Eigenvalues --- 0.16788 0.18656 0.20200 0.21457 0.24170 Eigenvalues --- 0.24256 0.24875 0.26145 0.26519 0.27729 Eigenvalues --- 0.29362 0.31509 0.33713 0.33733 0.34319 Eigenvalues --- 0.34835 0.36680 0.37230 0.37331 0.41192 Eigenvalues --- 0.73136 0.81792 1.006191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D97 D96 D95 D106 R19 1 0.46173 0.46106 0.46069 -0.43045 -0.11630 R40 R14 D91 D90 D89 1 -0.08936 -0.07430 0.07329 0.07262 0.07226 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00337 -0.00585 -0.00297 -0.00359 2 R2 0.06924 0.00970 0.00704 0.00204 3 R3 -0.00155 -0.00847 0.00338 0.00817 4 R4 -0.04572 0.01033 0.00026 0.02117 5 R5 0.02401 -0.06918 0.00038 0.02411 6 R6 -0.00113 -0.01030 -0.00033 0.02783 7 R7 0.01726 -0.00151 0.00026 0.02876 8 R8 -0.04099 -0.03978 0.00004 0.02984 9 R9 -0.03926 -0.03562 0.00023 0.03086 10 R10 0.00041 0.00164 0.00048 0.03159 11 R11 0.00352 0.00646 -0.00093 0.03522 12 R12 -0.04170 -0.04471 0.00041 0.03654 13 R13 -0.04639 -0.03744 0.00022 0.03707 14 R14 -0.03310 -0.07430 -0.00033 0.03891 15 R15 0.00280 0.00151 -0.00031 0.04077 16 R16 0.05871 -0.05446 -0.00046 0.04170 17 R17 -0.00475 -0.01138 -0.00029 0.04514 18 R18 -0.04105 -0.02006 0.00016 0.04712 19 R19 -0.00322 -0.11630 0.00030 0.04927 20 R20 -0.03858 -0.01779 -0.00003 0.04987 21 R21 0.00247 0.00013 -0.00071 0.05177 22 R22 0.12695 -0.02316 -0.00134 0.05680 23 R23 -0.17180 0.01848 0.00024 0.05788 24 R24 -0.01240 0.00160 -0.00108 0.06380 25 R25 -0.18805 0.00759 -0.00039 0.06641 26 R26 -0.01396 -0.00938 0.00052 0.06810 27 R27 -0.00562 -0.00611 -0.00104 0.07154 28 R28 -0.00306 0.00252 0.00034 0.07244 29 R29 -0.00992 0.00367 -0.00101 0.07601 30 R30 0.26839 0.00261 0.00078 0.07901 31 R31 -0.00312 0.00335 -0.00113 0.08236 32 R32 0.02130 0.00316 0.00148 0.08480 33 R33 0.00862 0.00061 -0.00004 0.08592 34 R34 0.00732 0.00268 -0.00016 0.09328 35 R35 -0.02490 -0.05428 0.00197 0.09722 36 R36 -0.02888 -0.04115 -0.00038 0.10743 37 R37 0.01151 0.00017 0.00009 0.11992 38 R38 -0.00014 -0.00139 0.00073 0.12584 39 R39 -0.03434 -0.05037 -0.00055 0.13307 40 R40 -0.02777 -0.08936 -0.00150 0.14644 41 R41 -0.09355 -0.00528 0.00142 0.16788 42 A1 -0.01890 -0.01905 0.00044 0.18656 43 A2 0.02675 0.01583 -0.00026 0.20200 44 A3 -0.02122 -0.00131 0.00107 0.21457 45 A4 -0.00394 0.02152 0.00040 0.24170 46 A5 -0.00563 -0.01910 0.00017 0.24256 47 A6 -0.02206 -0.02242 -0.00039 0.24875 48 A7 -0.05241 -0.01818 0.00391 0.26145 49 A8 -0.00729 -0.02424 -0.00304 0.26519 50 A9 0.02254 0.02153 0.00116 0.27729 51 A10 -0.03959 0.01327 -0.00504 0.29362 52 A11 0.00418 -0.01825 -0.00273 0.31509 53 A12 -0.01297 -0.03393 0.00026 0.33713 54 A13 -0.00577 -0.00205 0.00019 0.33733 55 A14 0.00088 0.01970 -0.00106 0.34319 56 A15 -0.00005 0.00968 0.00527 0.34835 57 A16 -0.00237 -0.00148 0.00389 0.36680 58 A17 0.00587 -0.00710 -0.00022 0.37230 59 A18 0.00496 -0.01104 -0.00009 0.37331 60 A19 0.00445 -0.00083 0.00114 0.41192 61 A20 0.00879 -0.00257 0.00059 0.73136 62 A21 0.00468 0.00264 -0.01120 0.81792 63 A22 0.00758 0.00353 -0.00463 1.00619 64 A23 -0.00956 -0.00109 0.000001000.00000 65 A24 0.00435 0.00451 0.000001000.00000 66 A25 0.00132 0.00453 0.000001000.00000 67 A26 0.00868 0.00667 0.000001000.00000 68 A27 0.00122 0.00354 0.000001000.00000 69 A28 -0.02237 -0.00369 0.000001000.00000 70 A29 0.02594 -0.00891 0.000001000.00000 71 A30 -0.01772 0.02147 0.000001000.00000 72 A31 0.00302 -0.00982 0.000001000.00000 73 A32 0.03328 0.02769 0.000001000.00000 74 A33 -0.04421 0.01392 0.000001000.00000 75 A34 -0.02496 -0.01132 0.000001000.00000 76 A35 -0.00471 0.02864 0.000001000.00000 77 A36 0.01401 0.01543 0.000001000.00000 78 A37 0.00622 0.02207 0.000001000.00000 79 A38 -0.01291 0.00439 0.000001000.00000 80 A39 -0.02745 0.02859 0.000001000.00000 81 A40 -0.03405 0.03080 0.000001000.00000 82 A41 -0.02016 -0.02295 0.000001000.00000 83 A42 -0.02537 0.00292 0.000001000.00000 84 A43 -0.01552 0.00184 0.000001000.00000 85 A44 0.02491 0.02163 0.000001000.00000 86 A45 0.02577 0.02318 0.000001000.00000 87 A46 -0.02722 0.00580 0.000001000.00000 88 A47 0.00608 0.00166 0.000001000.00000 89 A48 0.01221 0.02793 0.000001000.00000 90 A49 0.00535 0.02214 0.000001000.00000 91 A50 0.03561 0.00815 0.000001000.00000 92 A51 -0.02107 0.00838 0.000001000.00000 93 A52 -0.05968 -0.00045 0.000001000.00000 94 A53 -0.07242 -0.01700 0.000001000.00000 95 A54 0.11491 0.01113 0.000001000.00000 96 A55 -0.07504 -0.01227 0.000001000.00000 97 A56 -0.00040 -0.01577 0.000001000.00000 98 A57 0.12960 0.02209 0.000001000.00000 99 A58 -0.00346 -0.01036 0.000001000.00000 100 A59 -0.02521 -0.01058 0.000001000.00000 101 A60 0.09031 0.00593 0.000001000.00000 102 A61 -0.20454 0.00072 0.000001000.00000 103 A62 -0.05565 0.00268 0.000001000.00000 104 A63 0.00779 -0.00251 0.000001000.00000 105 A64 0.03013 -0.00462 0.000001000.00000 106 A65 0.00812 0.00792 0.000001000.00000 107 A66 0.00193 -0.00032 0.000001000.00000 108 A67 0.00812 0.00966 0.000001000.00000 109 A68 0.01017 -0.00244 0.000001000.00000 110 A69 -0.00467 0.00334 0.000001000.00000 111 A70 0.01191 -0.00634 0.000001000.00000 112 A71 0.03104 -0.00215 0.000001000.00000 113 A72 0.00059 -0.00662 0.000001000.00000 114 A73 0.00277 0.00677 0.000001000.00000 115 A74 -0.00869 0.00410 0.000001000.00000 116 A75 0.00834 0.00810 0.000001000.00000 117 A76 0.00645 -0.00010 0.000001000.00000 118 A77 0.00270 -0.00113 0.000001000.00000 119 A78 -0.00137 -0.00451 0.000001000.00000 120 A79 -0.00104 0.00178 0.000001000.00000 121 A80 -0.00463 -0.00781 0.000001000.00000 122 A81 0.02549 -0.00062 0.000001000.00000 123 A82 -0.00599 -0.00366 0.000001000.00000 124 A83 0.00301 0.00227 0.000001000.00000 125 A84 -0.00462 -0.00215 0.000001000.00000 126 A85 0.00220 -0.00044 0.000001000.00000 127 A86 0.00715 0.00850 0.000001000.00000 128 A87 0.00708 0.01049 0.000001000.00000 129 A88 0.00910 0.01230 0.000001000.00000 130 A89 0.02545 0.00429 0.000001000.00000 131 A90 -0.03398 -0.05146 0.000001000.00000 132 A91 0.02757 -0.00191 0.000001000.00000 133 A92 -0.01998 -0.05278 0.000001000.00000 134 A93 0.18683 0.00405 0.000001000.00000 135 D1 -0.04427 -0.00348 0.000001000.00000 136 D2 -0.04944 0.00541 0.000001000.00000 137 D3 -0.04325 0.00447 0.000001000.00000 138 D4 -0.04743 -0.02720 0.000001000.00000 139 D5 -0.05260 -0.01832 0.000001000.00000 140 D6 -0.04641 -0.01925 0.000001000.00000 141 D7 -0.04997 -0.00641 0.000001000.00000 142 D8 -0.05514 0.00247 0.000001000.00000 143 D9 -0.04894 0.00154 0.000001000.00000 144 D10 -0.00318 0.02414 0.000001000.00000 145 D11 -0.00835 0.03302 0.000001000.00000 146 D12 -0.00216 0.03208 0.000001000.00000 147 D13 0.03237 0.00243 0.000001000.00000 148 D14 0.01410 0.00350 0.000001000.00000 149 D15 0.00466 0.00477 0.000001000.00000 150 D16 0.05189 0.03728 0.000001000.00000 151 D17 -0.10178 0.01236 0.000001000.00000 152 D18 -0.05487 0.02688 0.000001000.00000 153 D19 0.00663 0.04507 0.000001000.00000 154 D20 0.04158 0.01394 0.000001000.00000 155 D21 -0.11209 -0.01098 0.000001000.00000 156 D22 -0.06518 0.00354 0.000001000.00000 157 D23 -0.00368 0.02173 0.000001000.00000 158 D24 0.06104 0.01882 0.000001000.00000 159 D25 -0.09263 -0.00610 0.000001000.00000 160 D26 -0.04572 0.00842 0.000001000.00000 161 D27 0.01578 0.02661 0.000001000.00000 162 D28 0.03764 0.02937 0.000001000.00000 163 D29 -0.11603 0.00445 0.000001000.00000 164 D30 -0.06912 0.01896 0.000001000.00000 165 D31 -0.00762 0.03716 0.000001000.00000 166 D32 0.02520 -0.01304 0.000001000.00000 167 D33 -0.12847 -0.03796 0.000001000.00000 168 D34 -0.08156 -0.02345 0.000001000.00000 169 D35 -0.02006 -0.00525 0.000001000.00000 170 D36 -0.02688 -0.00783 0.000001000.00000 171 D37 -0.02364 0.00015 0.000001000.00000 172 D38 -0.02223 -0.01712 0.000001000.00000 173 D39 -0.01899 -0.00913 0.000001000.00000 174 D40 -0.00382 0.01152 0.000001000.00000 175 D41 -0.00058 0.01950 0.000001000.00000 176 D42 -0.00191 0.01754 0.000001000.00000 177 D43 -0.00320 0.02420 0.000001000.00000 178 D44 0.00088 0.03699 0.000001000.00000 179 D45 0.00317 0.02548 0.000001000.00000 180 D46 0.00401 0.00242 0.000001000.00000 181 D47 0.00271 0.00908 0.000001000.00000 182 D48 0.00680 0.02187 0.000001000.00000 183 D49 0.00909 0.01036 0.000001000.00000 184 D50 -0.00272 0.00822 0.000001000.00000 185 D51 -0.00401 0.01488 0.000001000.00000 186 D52 0.00008 0.02767 0.000001000.00000 187 D53 0.00237 0.01615 0.000001000.00000 188 D54 0.00454 -0.00155 0.000001000.00000 189 D55 0.00418 -0.01392 0.000001000.00000 190 D56 -0.00690 -0.00785 0.000001000.00000 191 D57 -0.00307 -0.00964 0.000001000.00000 192 D58 0.00034 -0.01644 0.000001000.00000 193 D59 0.00417 -0.01824 0.000001000.00000 194 D60 0.04542 0.00239 0.000001000.00000 195 D61 0.00757 -0.02314 0.000001000.00000 196 D62 0.04493 0.01100 0.000001000.00000 197 D63 0.00502 -0.01732 0.000001000.00000 198 D64 0.04572 0.00257 0.000001000.00000 199 D65 0.00787 -0.02295 0.000001000.00000 200 D66 0.04523 0.01119 0.000001000.00000 201 D67 0.00532 -0.01713 0.000001000.00000 202 D68 0.04172 -0.00450 0.000001000.00000 203 D69 0.00386 -0.03003 0.000001000.00000 204 D70 0.04123 0.00411 0.000001000.00000 205 D71 0.00132 -0.02421 0.000001000.00000 206 D72 -0.01316 -0.00534 0.000001000.00000 207 D73 -0.00666 -0.00050 0.000001000.00000 208 D74 0.00362 -0.01528 0.000001000.00000 209 D75 -0.00363 0.00631 0.000001000.00000 210 D76 0.00579 -0.00965 0.000001000.00000 211 D77 -0.00691 -0.00020 0.000001000.00000 212 D78 -0.00583 0.01958 0.000001000.00000 213 D79 -0.01505 -0.01139 0.000001000.00000 214 D80 0.01670 -0.01220 0.000001000.00000 215 D81 -0.00814 0.00605 0.000001000.00000 216 D82 0.00419 0.00681 0.000001000.00000 217 D83 0.00439 0.03660 0.000001000.00000 218 D84 -0.02208 0.03696 0.000001000.00000 219 D85 -0.07969 0.03763 0.000001000.00000 220 D86 -0.00021 0.03366 0.000001000.00000 221 D87 -0.02669 0.03402 0.000001000.00000 222 D88 -0.08429 0.03469 0.000001000.00000 223 D89 -0.03329 0.07226 0.000001000.00000 224 D90 -0.05977 0.07262 0.000001000.00000 225 D91 -0.11737 0.07329 0.000001000.00000 226 D92 -0.00383 0.00386 0.000001000.00000 227 D93 -0.03031 0.00422 0.000001000.00000 228 D94 -0.08791 0.00489 0.000001000.00000 229 D95 -0.27245 0.46069 0.000001000.00000 230 D96 -0.29893 0.46106 0.000001000.00000 231 D97 -0.35653 0.46173 0.000001000.00000 232 D98 0.01763 0.02133 0.000001000.00000 233 D99 -0.00884 0.02169 0.000001000.00000 234 D100 -0.06644 0.02236 0.000001000.00000 235 D101 0.05547 -0.05926 0.000001000.00000 236 D102 0.04725 -0.04363 0.000001000.00000 237 D103 0.03648 0.00109 0.000001000.00000 238 D104 0.02826 0.01671 0.000001000.00000 239 D105 -0.00414 0.00544 0.000001000.00000 240 D106 0.27744 -0.43045 0.000001000.00000 241 D107 0.00606 0.02405 0.000001000.00000 242 D108 -0.00672 0.00848 0.000001000.00000 243 D109 0.01658 0.00939 0.000001000.00000 244 D110 0.03388 0.05293 0.000001000.00000 245 D111 -0.01873 0.00169 0.000001000.00000 246 D112 0.00457 0.00261 0.000001000.00000 247 D113 0.02188 0.04615 0.000001000.00000 248 D114 -0.05506 -0.04194 0.000001000.00000 249 D115 -0.03175 -0.04103 0.000001000.00000 250 D116 -0.01445 0.00252 0.000001000.00000 251 D117 -0.01035 0.00060 0.000001000.00000 252 D118 -0.01056 0.00044 0.000001000.00000 253 D119 0.02393 -0.03248 0.000001000.00000 254 D120 -0.01850 0.01316 0.000001000.00000 255 D121 -0.00739 0.00391 0.000001000.00000 256 D122 0.02523 0.04257 0.000001000.00000 257 D123 0.02502 0.04240 0.000001000.00000 258 D124 0.05951 0.00949 0.000001000.00000 259 D125 0.01708 0.05513 0.000001000.00000 260 D126 0.02819 0.04588 0.000001000.00000 261 D127 0.00665 0.00009 0.000001000.00000 262 D128 0.01315 -0.00615 0.000001000.00000 263 D129 -0.00716 0.00506 0.000001000.00000 264 D130 -0.01445 -0.04603 0.000001000.00000 265 D131 -0.00795 -0.05227 0.000001000.00000 266 D132 -0.02827 -0.04106 0.000001000.00000 267 D133 -0.03844 -0.04782 0.000001000.00000 268 D134 -0.09828 -0.05007 0.000001000.00000 269 D135 0.03610 -0.02425 0.000001000.00000 270 D136 -0.02373 -0.02649 0.000001000.00000 271 D137 0.05926 -0.04469 0.000001000.00000 272 D138 -0.00057 -0.04694 0.000001000.00000 273 D139 -0.00210 0.01372 0.000001000.00000 274 D140 -0.00432 0.01206 0.000001000.00000 275 D141 0.02706 -0.00259 0.000001000.00000 276 D142 0.02484 -0.00426 0.000001000.00000 277 D143 -0.00005 0.02291 0.000001000.00000 278 D144 -0.00227 0.02125 0.000001000.00000 279 D145 -0.00926 0.01647 0.000001000.00000 280 D146 -0.01148 0.01481 0.000001000.00000 281 D147 -0.00529 -0.00141 0.000001000.00000 282 D148 -0.00751 -0.00308 0.000001000.00000 283 D149 0.00485 -0.02230 0.000001000.00000 284 D150 0.00739 -0.01553 0.000001000.00000 285 D151 0.00341 0.01161 0.000001000.00000 286 D152 -0.01937 0.00960 0.000001000.00000 287 D153 -0.00286 0.00034 0.000001000.00000 288 D154 0.00538 0.00770 0.000001000.00000 289 D155 -0.01740 0.00569 0.000001000.00000 290 D156 -0.00088 -0.00357 0.000001000.00000 291 D157 0.02368 -0.00097 0.000001000.00000 292 D158 0.01038 0.00293 0.000001000.00000 293 D159 0.00542 0.00010 0.000001000.00000 294 D160 -0.00788 0.00400 0.000001000.00000 295 D161 -0.00403 0.00137 0.000001000.00000 296 D162 -0.01733 0.00527 0.000001000.00000 297 D163 -0.02963 -0.00635 0.000001000.00000 298 D164 -0.00024 -0.00157 0.000001000.00000 299 D165 0.00212 -0.00717 0.000001000.00000 300 D166 0.03151 -0.00238 0.000001000.00000 301 D167 -0.01040 0.01185 0.000001000.00000 302 D168 0.01899 0.01663 0.000001000.00000 303 D169 0.01296 -0.00490 0.000001000.00000 304 D170 0.04745 -0.03781 0.000001000.00000 305 D171 -0.00384 0.00019 0.000001000.00000 306 D172 -0.02415 0.01140 0.000001000.00000 307 D173 -0.18967 -0.05119 0.000001000.00000 308 D174 -0.11513 -0.02762 0.000001000.00000 309 D175 -0.09197 -0.04807 0.000001000.00000 RFO step: Lambda0=1.676946482D-03 Lambda=-7.00801751D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.01905449 RMS(Int)= 0.00128343 Iteration 2 RMS(Cart)= 0.00049525 RMS(Int)= 0.00042161 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00042160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85624 0.00013 0.00000 0.00074 -0.00052 2.85572 R2 2.90474 0.00333 0.00000 0.01878 0.01922 2.92396 R3 2.88000 0.00248 0.00000 0.01402 0.01380 2.89380 R4 4.62411 -0.00112 0.00000 0.03565 0.03555 4.65966 R5 4.19695 0.00140 0.00000 -0.00356 -0.00323 4.19371 R6 2.11214 0.00069 0.00000 0.00094 0.00094 2.11309 R7 2.53793 0.00385 0.00000 0.01531 0.01433 2.55225 R8 5.57168 0.00360 0.00000 0.12607 0.12594 5.69762 R9 5.12901 0.00149 0.00000 0.07630 0.07669 5.20569 R10 2.06587 0.00034 0.00000 0.00250 0.00250 2.06836 R11 2.88398 0.00075 0.00000 0.00865 0.00868 2.89266 R12 4.70388 0.00133 0.00000 0.03411 0.03415 4.73802 R13 5.66745 0.00241 0.00000 0.12091 0.12046 5.78791 R14 5.45484 0.00085 0.00000 0.03571 0.03540 5.49024 R15 2.06421 -0.00029 0.00000 0.00086 0.00070 2.06491 R16 2.90505 0.00083 0.00000 -0.02495 -0.02512 2.87993 R17 2.86807 0.00506 0.00000 0.02852 0.02917 2.89724 R18 4.50508 -0.00012 0.00000 0.02102 0.02055 4.52563 R19 4.18312 0.00065 0.00000 -0.00428 -0.00438 4.17874 R20 5.48611 0.00039 0.00000 0.04443 0.04445 5.53056 R21 2.11068 0.00054 0.00000 0.00179 0.00228 2.11296 R22 2.91364 0.00194 0.00000 0.00831 0.00766 2.92130 R23 2.90210 -0.00352 0.00000 0.00150 0.00129 2.90339 R24 2.09774 0.00089 0.00000 0.00341 0.00352 2.10126 R25 2.92526 -0.00952 0.00000 -0.01806 -0.01798 2.90729 R26 2.09902 0.00033 0.00000 0.00136 0.00097 2.09999 R27 2.87274 0.00118 0.00000 0.00765 0.00769 2.88043 R28 2.11372 0.00035 0.00000 0.00273 0.00273 2.11645 R29 2.11626 -0.00020 0.00000 -0.00078 -0.00082 2.11544 R30 4.13042 0.00040 0.00000 0.00164 0.00199 4.13241 R31 2.11556 0.00087 0.00000 0.00320 0.00320 2.11876 R32 2.11719 -0.00008 0.00000 0.00178 0.00229 2.11948 R33 2.63769 -0.00218 0.00000 0.00275 0.00345 2.64113 R34 2.30878 -0.00009 0.00000 0.00069 0.00187 2.31065 R35 5.09746 0.00085 0.00000 0.03870 0.03869 5.13615 R36 5.28177 0.00228 0.00000 0.08347 0.08365 5.36543 R37 2.63217 0.00016 0.00000 0.00284 0.00389 2.63606 R38 2.30306 0.00013 0.00000 0.00133 0.00133 2.30439 R39 5.25037 0.00151 0.00000 0.07352 0.07349 5.32386 R40 5.15533 0.00203 0.00000 0.08966 0.08958 5.24491 R41 4.07184 0.00142 0.00000 0.01564 0.01569 4.08754 A1 1.83394 -0.00106 0.00000 -0.00166 -0.00108 1.83285 A2 1.86424 0.00016 0.00000 0.01682 0.01721 1.88145 A3 2.31137 -0.00083 0.00000 0.00346 0.00357 2.31495 A4 1.97041 0.00029 0.00000 -0.00281 -0.00294 1.96747 A5 1.93851 0.00062 0.00000 -0.02177 -0.02191 1.91660 A6 1.91631 -0.00007 0.00000 0.00858 0.00824 1.92455 A7 2.58362 -0.00201 0.00000 -0.03080 -0.03147 2.55215 A8 1.72912 0.00014 0.00000 -0.03573 -0.03600 1.69312 A9 1.93773 0.00003 0.00000 0.00014 -0.00017 1.93756 A10 0.97778 -0.00214 0.00000 -0.00839 -0.00854 0.96923 A11 1.60025 0.00099 0.00000 0.00347 0.00331 1.60356 A12 1.62474 0.00023 0.00000 0.01452 0.01446 1.63920 A13 1.99312 0.00022 0.00000 0.00130 0.00118 1.99430 A14 1.54144 -0.00078 0.00000 -0.01816 -0.01808 1.52336 A15 2.08450 -0.00019 0.00000 0.00057 0.00067 2.08517 A16 1.76755 -0.00118 0.00000 -0.00683 -0.00666 1.76089 A17 2.20353 -0.00003 0.00000 -0.00109 -0.00114 2.20238 A18 1.72340 0.00132 0.00000 0.02569 0.02576 1.74916 A19 1.72886 0.00168 0.00000 0.02501 0.02500 1.75386 A20 1.98513 -0.00016 0.00000 -0.00304 -0.00316 1.98197 A21 1.72764 -0.00025 0.00000 -0.00032 -0.00043 1.72721 A22 2.07509 -0.00047 0.00000 -0.00720 -0.00722 2.06787 A23 2.20757 0.00009 0.00000 0.00126 0.00085 2.20842 A24 1.57130 -0.00120 0.00000 -0.02084 -0.02089 1.55040 A25 2.08282 0.00007 0.00000 0.00549 0.00558 2.08840 A26 0.76992 -0.00072 0.00000 -0.01190 -0.01174 0.75818 A27 1.71425 0.00080 0.00000 0.03832 0.03827 1.75253 A28 1.78361 -0.00041 0.00000 0.00166 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1.94497 D174 -2.14983 0.00025 0.00000 -0.06481 -0.06463 -2.21446 D175 -0.06962 0.00018 0.00000 -0.06827 -0.06804 -0.13765 Item Value Threshold Converged? Maximum Force 0.009524 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.127996 0.001800 NO RMS Displacement 0.019150 0.001200 NO Predicted change in Energy=-3.320098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547618 0.781970 2.540595 2 6 0 -0.853007 2.122674 2.601380 3 6 0 0.493701 2.054001 2.525446 4 6 0 1.027065 0.625127 2.395149 5 6 0 0.413738 0.168484 1.076868 6 6 0 -1.128659 0.174750 1.180497 7 6 0 -1.003077 -0.079593 3.683472 8 6 0 0.521033 -0.068581 3.665289 9 6 0 0.714097 1.341845 0.131583 10 8 0 -0.463286 1.894785 -0.379679 11 6 0 -1.563148 1.189374 0.108748 12 8 0 -2.650385 1.488591 -0.355364 13 1 0 -1.601683 -0.814490 1.000036 14 1 0 0.836740 -0.791330 0.707770 15 8 0 1.731133 1.979126 -0.102095 16 1 0 -2.660860 0.869120 2.599444 17 1 0 -1.393433 -1.125299 3.591451 18 1 0 0.916499 -1.116308 3.719746 19 1 0 2.142783 0.607346 2.323963 20 1 0 1.185344 2.897384 2.459594 21 1 0 -1.451736 3.037658 2.649570 22 1 0 -1.377539 0.340375 4.651228 23 1 0 0.921553 0.484252 4.555179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511180 0.000000 3 C 2.405261 1.350595 0.000000 4 C 2.583553 2.412436 1.530730 0.000000 5 C 2.523050 2.783458 2.379064 1.523994 0.000000 6 C 1.547291 2.426787 2.823566 2.515027 1.545887 7 C 1.531334 2.458337 2.851946 2.505570 2.977128 8 C 2.503536 2.796691 2.409428 1.533152 2.601468 9 C 3.351441 3.027442 2.507253 2.394861 1.536410 10 O 3.307890 3.015051 3.062830 3.396005 2.422977 11 C 2.465785 2.754734 3.289169 3.500743 2.426428 12 O 3.178362 3.517806 4.301631 4.672743 3.630816 13 H 2.219218 3.428082 3.865974 3.305927 2.243672 14 H 3.394066 3.864249 3.393748 2.211294 1.111938 15 O 4.378037 3.742615 2.905308 2.926646 2.530595 16 H 1.118197 2.199939 3.370561 3.701629 3.501754 17 H 2.183058 3.438259 3.847804 3.217754 3.356020 18 H 3.326519 3.856539 3.414084 2.190748 2.981318 19 H 3.700877 3.368670 2.202924 1.118129 2.176567 20 H 3.456967 2.185212 1.092703 2.278674 3.155028 21 H 2.260354 1.094530 2.183510 3.468356 3.766371 22 H 2.163032 2.766514 3.310137 3.309546 4.001784 23 H 3.200624 3.106577 2.601343 2.167189 3.529339 6 7 8 9 10 6 C 0.000000 7 C 2.518997 0.000000 8 C 2.992471 1.524258 0.000000 9 C 2.420347 4.193457 3.809678 0.000000 10 O 2.415656 4.549587 4.602766 1.397628 0.000000 11 C 1.538469 3.834398 4.309900 2.282458 1.394942 12 O 2.529960 4.635194 5.352413 3.402704 2.224631 13 H 1.111267 2.845915 3.487962 3.281285 3.246495 14 H 2.240441 3.570196 3.060875 2.213022 3.176134 15 O 3.616522 5.103406 4.455405 1.222741 2.213514 16 H 2.200727 2.196229 3.484215 4.207629 3.841418 17 H 2.751896 1.119976 2.187987 4.743329 5.075033 18 H 3.506748 2.181940 1.121201 4.354123 5.270272 19 H 3.492418 3.495223 2.210454 2.717933 3.969733 20 H 3.795185 3.892230 3.269855 2.839262 3.432879 21 H 3.234006 3.314740 3.817358 3.729193 3.385195 22 H 3.483582 1.119441 2.178049 5.079870 5.344351 23 H 3.960762 2.186777 1.121581 4.510732 5.316033 11 12 13 14 15 11 C 0.000000 12 O 1.219432 0.000000 13 H 2.193479 2.870726 0.000000 14 H 3.168829 4.299806 2.455986 0.000000 15 O 3.394180 4.416160 4.486274 3.021795 0.000000 16 H 2.740638 3.019063 2.552353 4.309145 5.274470 17 H 4.185180 4.897928 2.618282 3.660714 5.748274 18 H 4.950163 6.009549 3.718757 3.030507 4.985159 19 H 4.356588 5.561461 4.218463 2.504820 2.817267 20 H 3.999747 4.962005 4.865782 4.098416 2.775488 21 H 3.143937 3.586920 4.193148 4.865066 4.338527 22 H 4.624865 5.291928 3.836034 4.662044 5.911297 23 H 5.142147 6.154743 4.548900 4.054240 4.957850 16 17 18 19 20 16 H 0.000000 17 H 2.562841 0.000000 18 H 4.241992 2.313510 0.000000 19 H 4.818652 4.136836 2.534357 0.000000 20 H 4.350482 4.910516 4.215445 2.485831 0.000000 21 H 2.483354 4.268576 4.899923 4.351208 2.647633 22 H 2.477157 1.808751 2.872663 4.228488 4.232012 23 H 4.099598 2.979696 1.805482 2.546543 3.206909 21 22 23 21 H 0.000000 22 H 3.359684 0.000000 23 H 3.972874 2.305591 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 0.872770 -1.340179 0.261808 2 6 0 0.587571 -0.457727 1.454957 3 6 0 0.738871 0.863137 1.217188 4 6 0 1.170251 1.181196 -0.216648 5 6 0 0.002647 0.641963 -1.034257 6 6 0 -0.131110 -0.883639 -0.823506 7 6 0 2.303923 -1.053179 -0.201242 8 6 0 2.508857 0.448433 -0.364114 9 6 0 -1.222782 1.213264 -0.304536 10 8 0 -2.056735 0.192765 0.160727 11 6 0 -1.530466 -1.046179 -0.205224 12 8 0 -2.223006 -2.021815 0.030442 13 1 0 -0.041185 -1.482179 -1.755480 14 1 0 0.039642 0.947799 -2.102667 15 8 0 -1.501356 2.334492 0.095890 16 1 0 0.733969 -2.426993 0.485271 17 1 0 2.507209 -1.588106 -1.163984 18 1 0 2.965572 0.670735 -1.363655 19 1 0 1.274918 2.282348 -0.380113 20 1 0 0.500169 1.679151 1.903585 21 1 0 0.240440 -0.910617 2.388973 22 1 0 3.010929 -1.454933 0.568098 23 1 0 3.213927 0.836724 0.416943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3356025 0.9508143 0.6940476 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 478.4259988651 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=895364. SCF Done: E(RAM1) = -0.141111369241 A.U. after 12 cycles Convg = 0.9419D-08 -V/T = 0.9970 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 0.005021058 0.001946386 0.000384223 2 6 0.005823573 -0.001053573 0.003960805 3 6 -0.005522040 -0.000254809 0.004730287 4 6 -0.001110090 0.022814066 0.021209963 5 6 -0.002144225 0.001657220 -0.005896917 6 6 -0.005149163 0.013281023 -0.006341442 7 6 -0.000088719 0.000344631 -0.003015800 8 6 0.000847416 -0.012491964 -0.010664513 9 6 -0.001912186 0.002974958 -0.000166353 10 8 -0.000534201 -0.006162927 -0.007220119 11 6 0.004279316 -0.010825545 0.004746079 12 8 0.000798998 -0.000177810 0.000572684 13 1 0.000936641 -0.001837532 0.000520560 14 1 -0.001155057 -0.000939684 -0.000658202 15 8 -0.001227015 -0.008485495 -0.006579909 16 1 0.000473894 0.000252749 -0.000347527 17 1 0.000397472 0.000696132 -0.000635401 18 1 -0.000446205 0.001043451 -0.000903422 19 1 -0.000028604 -0.001424779 0.001534001 20 1 0.000253458 -0.000040443 0.003579818 21 1 0.001032114 -0.000526072 0.001679849 22 1 -0.000239416 -0.000576596 0.000704974 23 1 -0.000307019 -0.000213387 -0.001193638 ------------------------------------------------------------------- Cartesian Forces: Max 0.022814066 RMS 0.005494002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007953072 RMS 0.001024798 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 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 --- -0.00282 0.00163 0.00856 0.02165 0.02382 Eigenvalues --- 0.02752 0.02848 0.02953 0.03071 0.03177 Eigenvalues --- 0.03525 0.03657 0.03712 0.03889 0.04068 Eigenvalues --- 0.04144 0.04511 0.04685 0.04929 0.04934 Eigenvalues --- 0.05148 0.05652 0.05772 0.06331 0.06540 Eigenvalues --- 0.06759 0.07098 0.07219 0.07587 0.07900 Eigenvalues --- 0.08219 0.08535 0.08613 0.09328 0.09663 Eigenvalues --- 0.10736 0.12084 0.12655 0.13498 0.14756 Eigenvalues --- 0.16650 0.18652 0.20107 0.21465 0.24043 Eigenvalues --- 0.24442 0.24904 0.26187 0.26626 0.27700 Eigenvalues --- 0.29369 0.31507 0.33713 0.33732 0.34314 Eigenvalues --- 0.34814 0.36804 0.37230 0.37335 0.41107 Eigenvalues --- 0.71565 0.81315 1.005051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D96 D97 D95 D106 R19 1 0.45511 0.45467 0.45450 -0.42905 -0.11762 R40 R14 R5 R39 D125 1 -0.10603 -0.08455 -0.07943 -0.06947 0.06651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00038 -0.01012 -0.00286 -0.00282 2 R2 0.05278 -0.00016 0.00543 0.00163 3 R3 -0.00328 -0.01852 -0.00188 0.00856 4 R4 -0.04022 0.00043 0.00025 0.02165 5 R5 0.01868 -0.07943 0.00004 0.02382 6 R6 -0.00068 -0.01224 -0.00031 0.02752 7 R7 0.01420 -0.01621 -0.00006 0.02848 8 R8 -0.02602 -0.05433 -0.00001 0.02953 9 R9 -0.02893 -0.04241 0.00051 0.03071 10 R10 0.00019 -0.00051 0.00027 0.03177 11 R11 0.00551 0.00076 -0.00058 0.03525 12 R12 -0.02969 -0.04672 0.00014 0.03657 13 R13 -0.02975 -0.04948 0.00013 0.03712 14 R14 -0.02062 -0.08455 0.00029 0.03889 15 R15 0.00206 -0.00016 0.00013 0.04068 16 R16 0.05036 -0.04070 -0.00017 0.04144 17 R17 -0.00508 -0.03728 -0.00008 0.04511 18 R18 -0.03039 -0.02307 0.00005 0.04685 19 R19 0.00143 -0.11762 0.00021 0.04929 20 R20 -0.02621 -0.03218 -0.00022 0.04934 21 R21 0.00223 -0.00099 -0.00037 0.05148 22 R22 0.12785 -0.02949 -0.00096 0.05652 23 R23 -0.16377 0.01680 0.00113 0.05772 24 R24 -0.01126 0.00006 -0.00108 0.06331 25 R25 -0.17923 0.00687 0.00061 0.06540 26 R26 -0.01277 -0.00898 -0.00090 0.06759 27 R27 -0.00576 -0.01279 -0.00046 0.07098 28 R28 -0.00185 0.00034 -0.00074 0.07219 29 R29 -0.00846 0.00445 -0.00124 0.07587 30 R30 0.27928 -0.00048 0.00024 0.07900 31 R31 -0.00189 -0.00003 0.00003 0.08219 32 R32 0.02718 0.00079 -0.00148 0.08535 33 R33 0.00785 -0.00165 -0.00086 0.08613 34 R34 0.00640 0.00253 0.00098 0.09328 35 R35 -0.01612 -0.06108 0.00215 0.09663 36 R36 -0.02060 -0.04971 -0.00154 0.10736 37 R37 0.01088 -0.00075 -0.00112 0.12084 38 R38 -0.00011 -0.00204 -0.00015 0.12655 39 R39 -0.02158 -0.06947 0.00019 0.13498 40 R40 -0.01680 -0.10603 -0.00031 0.14756 41 R41 -0.08357 -0.01341 -0.00162 0.16650 42 A1 -0.01638 -0.01433 -0.00040 0.18652 43 A2 0.02898 0.00899 -0.00159 0.20107 44 A3 -0.01918 0.00465 0.00094 0.21465 45 A4 -0.00582 0.02483 -0.00042 0.24043 46 A5 -0.00600 -0.01771 0.00176 0.24442 47 A6 -0.02253 -0.02882 0.00023 0.24904 48 A7 -0.05217 -0.01629 -0.00481 0.26187 49 A8 -0.00885 -0.02184 0.00157 0.26626 50 A9 0.02054 0.02469 0.00038 0.27700 51 A10 -0.03989 0.01660 0.00414 0.29369 52 A11 0.00292 -0.02135 0.00168 0.31507 53 A12 -0.01232 -0.04172 -0.00050 0.33713 54 A13 -0.00704 -0.00129 0.00007 0.33732 55 A14 -0.00209 0.01926 0.00148 0.34314 56 A15 -0.00019 0.01088 -0.00297 0.34814 57 A16 -0.00174 0.00117 -0.00370 0.36804 58 A17 0.00721 -0.00921 0.00016 0.37230 59 A18 0.00477 -0.01331 -0.00101 0.37335 60 A19 0.00330 -0.00207 0.00045 0.41107 61 A20 0.00711 -0.00136 -0.00131 0.71565 62 A21 0.00345 0.00212 -0.01212 0.81315 63 A22 0.00528 0.00447 -0.00574 1.00505 64 A23 -0.00789 -0.00138 0.000001000.00000 65 A24 0.00228 0.00644 0.000001000.00000 66 A25 0.00098 0.00299 0.000001000.00000 67 A26 0.00613 0.00809 0.000001000.00000 68 A27 0.00106 -0.00145 0.000001000.00000 69 A28 -0.02200 -0.00321 0.000001000.00000 70 A29 0.02760 -0.00784 0.000001000.00000 71 A30 -0.01921 0.02423 0.000001000.00000 72 A31 0.00126 -0.00534 0.000001000.00000 73 A32 0.03253 0.02557 0.000001000.00000 74 A33 -0.04615 0.01667 0.000001000.00000 75 A34 -0.02470 -0.01398 0.000001000.00000 76 A35 -0.00491 0.02863 0.000001000.00000 77 A36 0.01341 0.01205 0.000001000.00000 78 A37 0.00911 0.01841 0.000001000.00000 79 A38 -0.01236 0.00359 0.000001000.00000 80 A39 -0.02976 0.03076 0.000001000.00000 81 A40 -0.03643 0.03358 0.000001000.00000 82 A41 -0.01803 -0.02816 0.000001000.00000 83 A42 -0.02660 0.00079 0.000001000.00000 84 A43 -0.01637 0.00466 0.000001000.00000 85 A44 0.02002 0.03100 0.000001000.00000 86 A45 0.01822 0.03030 0.000001000.00000 87 A46 -0.02661 0.00471 0.000001000.00000 88 A47 0.00464 -0.00102 0.000001000.00000 89 A48 0.00661 0.02906 0.000001000.00000 90 A49 -0.00198 0.02587 0.000001000.00000 91 A50 0.03246 0.01055 0.000001000.00000 92 A51 -0.02691 0.00805 0.000001000.00000 93 A52 -0.05238 -0.00040 0.000001000.00000 94 A53 -0.07277 -0.01416 0.000001000.00000 95 A54 0.11764 0.01413 0.000001000.00000 96 A55 -0.07580 -0.01747 0.000001000.00000 97 A56 0.00019 -0.01575 0.000001000.00000 98 A57 0.13112 0.02172 0.000001000.00000 99 A58 -0.00094 -0.01346 0.000001000.00000 100 A59 -0.02630 -0.01205 0.000001000.00000 101 A60 0.08904 0.00176 0.000001000.00000 102 A61 -0.20495 -0.00290 0.000001000.00000 103 A62 -0.05759 0.00592 0.000001000.00000 104 A63 0.00956 0.00022 0.000001000.00000 105 A64 0.02352 -0.00117 0.000001000.00000 106 A65 0.00592 0.00872 0.000001000.00000 107 A66 0.00260 -0.00260 0.000001000.00000 108 A67 0.00637 0.00896 0.000001000.00000 109 A68 0.01087 -0.00322 0.000001000.00000 110 A69 -0.00661 0.00165 0.000001000.00000 111 A70 0.00609 -0.00162 0.000001000.00000 112 A71 0.02320 0.00228 0.000001000.00000 113 A72 0.00060 -0.00432 0.000001000.00000 114 A73 0.00318 0.00422 0.000001000.00000 115 A74 -0.00521 -0.00145 0.000001000.00000 116 A75 0.00604 0.00916 0.000001000.00000 117 A76 0.00392 0.00081 0.000001000.00000 118 A77 0.00037 -0.00019 0.000001000.00000 119 A78 -0.00163 -0.00647 0.000001000.00000 120 A79 0.00022 -0.00129 0.000001000.00000 121 A80 -0.00100 -0.00781 0.000001000.00000 122 A81 0.01835 0.00045 0.000001000.00000 123 A82 -0.00212 -0.00663 0.000001000.00000 124 A83 0.00339 0.00416 0.000001000.00000 125 A84 -0.00440 -0.00244 0.000001000.00000 126 A85 0.00132 -0.00204 0.000001000.00000 127 A86 0.00491 0.01050 0.000001000.00000 128 A87 0.00518 0.01118 0.000001000.00000 129 A88 0.00610 0.01509 0.000001000.00000 130 A89 0.03266 -0.00249 0.000001000.00000 131 A90 -0.02591 -0.06126 0.000001000.00000 132 A91 0.03453 -0.00281 0.000001000.00000 133 A92 -0.01352 -0.05341 0.000001000.00000 134 A93 0.19067 0.00733 0.000001000.00000 135 D1 -0.04470 -0.00622 0.000001000.00000 136 D2 -0.04906 0.00474 0.000001000.00000 137 D3 -0.04477 0.00092 0.000001000.00000 138 D4 -0.04626 -0.02951 0.000001000.00000 139 D5 -0.05062 -0.01854 0.000001000.00000 140 D6 -0.04633 -0.02237 0.000001000.00000 141 D7 -0.05085 -0.00934 0.000001000.00000 142 D8 -0.05521 0.00163 0.000001000.00000 143 D9 -0.05092 -0.00219 0.000001000.00000 144 D10 -0.00359 0.02430 0.000001000.00000 145 D11 -0.00796 0.03527 0.000001000.00000 146 D12 -0.00367 0.03144 0.000001000.00000 147 D13 0.03279 0.00228 0.000001000.00000 148 D14 0.01059 0.00774 0.000001000.00000 149 D15 0.00377 0.00773 0.000001000.00000 150 D16 0.05306 0.03460 0.000001000.00000 151 D17 -0.09769 0.00468 0.000001000.00000 152 D18 -0.05238 0.01933 0.000001000.00000 153 D19 0.00042 0.04010 0.000001000.00000 154 D20 0.04622 0.01347 0.000001000.00000 155 D21 -0.10453 -0.01644 0.000001000.00000 156 D22 -0.05922 -0.00179 0.000001000.00000 157 D23 -0.00642 0.01897 0.000001000.00000 158 D24 0.06428 0.00740 0.000001000.00000 159 D25 -0.08647 -0.02252 0.000001000.00000 160 D26 -0.04115 -0.00787 0.000001000.00000 161 D27 0.01164 0.01290 0.000001000.00000 162 D28 0.04083 0.03133 0.000001000.00000 163 D29 -0.10992 0.00142 0.000001000.00000 164 D30 -0.06460 0.01607 0.000001000.00000 165 D31 -0.01181 0.03683 0.000001000.00000 166 D32 0.02741 -0.01848 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D147 -0.00322 -0.00230 0.000001000.00000 282 D148 -0.00335 -0.00853 0.000001000.00000 283 D149 0.00615 -0.02685 0.000001000.00000 284 D150 0.00567 -0.01065 0.000001000.00000 285 D151 0.00099 0.01122 0.000001000.00000 286 D152 -0.01391 0.00956 0.000001000.00000 287 D153 0.00128 -0.00633 0.000001000.00000 288 D154 0.00101 0.01237 0.000001000.00000 289 D155 -0.01390 0.01072 0.000001000.00000 290 D156 0.00130 -0.00518 0.000001000.00000 291 D157 0.02246 0.00273 0.000001000.00000 292 D158 0.01037 0.00384 0.000001000.00000 293 D159 0.00026 0.00819 0.000001000.00000 294 D160 -0.01184 0.00930 0.000001000.00000 295 D161 -0.00657 0.00818 0.000001000.00000 296 D162 -0.01866 0.00929 0.000001000.00000 297 D163 -0.02986 -0.00358 0.000001000.00000 298 D164 -0.00062 -0.00112 0.000001000.00000 299 D165 0.00382 -0.00373 0.000001000.00000 300 D166 0.03306 -0.00127 0.000001000.00000 301 D167 -0.00851 0.01056 0.000001000.00000 302 D168 0.02073 0.01301 0.000001000.00000 303 D169 0.01293 -0.00163 0.000001000.00000 304 D170 0.04438 -0.03973 0.000001000.00000 305 D171 -0.00329 -0.00740 0.000001000.00000 306 D172 -0.02192 0.01194 0.000001000.00000 307 D173 -0.18993 -0.04865 0.000001000.00000 308 D174 -0.12410 -0.02209 0.000001000.00000 309 D175 -0.09834 -0.04384 0.000001000.00000 RFO step: Lambda0=1.778954737D-03 Lambda=-5.26752245D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.02328078 RMS(Int)= 0.00502233 Iteration 2 RMS(Cart)= 0.00117134 RMS(Int)= 0.00047725 Iteration 3 RMS(Cart)= 0.00000929 RMS(Int)= 0.00047711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85572 -0.00215 0.00000 -0.01225 -0.01319 2.84252 R2 2.92396 0.00026 0.00000 -0.00843 -0.00816 2.91579 R3 2.89380 -0.00281 0.00000 -0.01502 -0.01528 2.87852 R4 4.65966 -0.00233 0.00000 0.02000 0.01994 4.67960 R5 4.19371 0.00038 0.00000 -0.03444 -0.03441 4.15930 R6 2.11309 -0.00047 0.00000 -0.00510 -0.00510 2.10799 R7 2.55225 -0.00545 0.00000 -0.02399 -0.02527 2.52698 R8 5.69762 0.00202 0.00000 0.12520 0.12502 5.82264 R9 5.20569 0.00180 0.00000 0.08056 0.08073 5.28642 R10 2.06836 -0.00093 0.00000 -0.00274 -0.00274 2.06562 R11 2.89266 -0.00185 0.00000 -0.00608 -0.00643 2.88623 R12 4.73802 0.00143 0.00000 0.03993 0.04006 4.77808 R13 5.78791 0.00171 0.00000 0.12469 0.12437 5.91228 R14 5.49024 0.00068 0.00000 0.02192 0.02176 5.51199 R15 2.06491 -0.00058 0.00000 -0.00332 -0.00357 2.06134 R16 2.87993 0.00230 0.00000 0.00789 0.00808 2.88801 R17 2.89724 -0.00638 0.00000 -0.03833 -0.03751 2.85972 R18 4.52563 0.00036 0.00000 0.02487 0.02464 4.55027 R19 4.17874 0.00129 0.00000 -0.00761 -0.00757 4.17117 R20 5.53056 -0.00052 0.00000 0.02409 0.02404 5.55460 R21 2.11296 -0.00025 0.00000 -0.00170 -0.00120 2.11176 R22 2.92130 -0.00215 0.00000 -0.00879 -0.00974 2.91157 R23 2.90339 -0.00337 0.00000 -0.00085 -0.00144 2.90195 R24 2.10126 0.00004 0.00000 -0.00012 -0.00020 2.10106 R25 2.90729 -0.00795 0.00000 -0.02043 -0.02029 2.88700 R26 2.09999 0.00056 0.00000 0.00163 0.00141 2.10140 R27 2.88043 -0.00155 0.00000 -0.00913 -0.00923 2.87119 R28 2.11645 -0.00074 0.00000 -0.00203 -0.00203 2.11441 R29 2.11544 0.00100 0.00000 0.00207 0.00195 2.11739 R30 4.13241 -0.00125 0.00000 -0.00297 -0.00282 4.12959 R31 2.11876 -0.00118 0.00000 -0.00537 -0.00537 2.11339 R32 2.11948 -0.00050 0.00000 -0.00225 -0.00101 2.11847 R33 2.64113 -0.00355 0.00000 -0.00264 -0.00177 2.63936 R34 2.31065 -0.00104 0.00000 -0.00014 0.00086 2.31151 R35 5.13615 0.00090 0.00000 0.03424 0.03434 5.17049 R36 5.36543 0.00160 0.00000 0.08531 0.08555 5.45098 R37 2.63606 -0.00146 0.00000 -0.00019 0.00105 2.63710 R38 2.30439 -0.00097 0.00000 -0.00048 -0.00048 2.30392 R39 5.32386 0.00079 0.00000 0.04786 0.04760 5.37147 R40 5.24491 0.00167 0.00000 0.07469 0.07472 5.31964 R41 4.08754 -0.00071 0.00000 -0.00229 -0.00213 4.08541 A1 1.83285 0.00031 0.00000 0.01188 0.01249 1.84535 A2 1.88145 -0.00139 0.00000 0.00709 0.00767 1.88912 A3 2.31495 0.00047 0.00000 0.02158 0.02174 2.33669 A4 1.96747 0.00063 0.00000 0.00470 0.00430 1.97177 A5 1.91660 0.00115 0.00000 -0.02604 -0.02660 1.89000 A6 1.92455 -0.00088 0.00000 -0.00657 -0.00685 1.91770 A7 2.55215 -0.00098 0.00000 -0.03678 -0.03772 2.51443 A8 1.69312 0.00071 0.00000 -0.04297 -0.04361 1.64951 A9 1.93756 0.00021 0.00000 0.00824 0.00806 1.94562 A10 0.96923 -0.00153 0.00000 -0.00028 -0.00044 0.96879 A11 1.60356 0.00026 0.00000 -0.00295 -0.00326 1.60030 A12 1.63920 -0.00049 0.00000 -0.00239 -0.00236 1.63684 A13 1.99430 0.00070 0.00000 0.00419 0.00398 1.99828 A14 1.52336 -0.00136 0.00000 -0.02495 -0.02492 1.49845 A15 2.08517 -0.00028 0.00000 0.00334 0.00365 2.08882 A16 1.76089 -0.00003 0.00000 -0.00061 -0.00036 1.76052 A17 2.20238 -0.00043 0.00000 -0.00694 -0.00711 2.19527 A18 1.74916 0.00065 0.00000 0.02581 0.02602 1.77519 A19 1.75386 0.00107 0.00000 0.02598 0.02601 1.77987 A20 1.98197 0.00031 0.00000 -0.00202 -0.00221 1.97976 A21 1.72721 -0.00013 0.00000 -0.00180 -0.00194 1.72527 A22 2.06787 -0.00042 0.00000 -0.00592 -0.00595 2.06192 A23 2.20842 -0.00016 0.00000 0.00093 0.00059 2.20900 A24 1.55040 -0.00087 0.00000 -0.02001 -0.01999 1.53042 A25 2.08840 -0.00015 0.00000 0.00380 0.00393 2.09232 A26 0.75818 -0.00097 0.00000 -0.01129 -0.01107 0.74711 A27 1.75253 0.00030 0.00000 0.03597 0.03598 1.78851 A28 1.78554 -0.00031 0.00000 0.00218 0.00249 1.78804 A29 1.80991 -0.00056 0.00000 -0.01718 -0.01725 1.79266 A30 2.25608 -0.00024 0.00000 0.00658 0.00681 2.26289 A31 1.94760 0.00055 0.00000 0.00474 0.00419 1.95179 A32 2.03556 0.00089 0.00000 0.02010 0.02005 2.05561 A33 1.04413 -0.00113 0.00000 -0.00535 -0.00532 1.03880 A34 1.91957 -0.00014 0.00000 0.00217 0.00218 1.92175 A35 2.63687 -0.00008 0.00000 0.01046 0.01014 2.64702 A36 1.89012 0.00065 0.00000 0.01624 0.01621 1.90633 A37 3.04813 -0.00022 0.00000 0.00108 -0.00091 3.04723 A38 1.95508 -0.00041 0.00000 -0.01183 -0.01167 1.94342 A39 0.99943 -0.00090 0.00000 -0.00135 -0.00143 0.99800 A40 1.23019 -0.00082 0.00000 0.00259 0.00265 1.23284 A41 1.59792 0.00002 0.00000 0.00077 0.00090 1.59882 A42 1.92020 -0.00017 0.00000 -0.00226 -0.00245 1.91775 A43 1.80616 -0.00040 0.00000 0.00181 0.00152 1.80768 A44 1.98812 0.00033 0.00000 -0.00153 -0.00146 1.98665 A45 1.96127 0.00020 0.00000 0.00447 0.00468 1.96594 A46 1.90781 -0.00094 0.00000 -0.00426 -0.00484 1.90297 A47 1.81085 0.00015 0.00000 -0.00112 -0.00072 1.81013 A48 1.99348 -0.00057 0.00000 -0.00438 -0.00457 1.98891 A49 1.93236 -0.00037 0.00000 0.00999 0.00980 1.94217 A50 1.92048 -0.00019 0.00000 0.00419 0.00301 1.92349 A51 1.91777 -0.00020 0.00000 -0.00214 -0.00166 1.91611 A52 1.89144 0.00070 0.00000 0.00652 0.00687 1.89831 A53 2.05489 -0.00026 0.00000 -0.04004 -0.04129 2.01360 A54 1.93293 0.00026 0.00000 0.00302 0.00386 1.93679 A55 1.91992 -0.00040 0.00000 -0.00656 -0.00693 1.91300 A56 1.88044 -0.00016 0.00000 -0.00516 -0.00529 1.87515 A57 2.18984 0.00039 0.00000 0.04168 0.04165 2.23148 A58 1.42333 -0.00032 0.00000 0.00078 0.00217 1.42550 A59 1.92110 0.00029 0.00000 -0.01000 -0.01182 1.90927 A60 1.92478 -0.00072 0.00000 0.00029 0.00052 1.92530 A61 1.89275 -0.00037 0.00000 -0.00666 -0.00506 1.88769 A62 1.92341 0.00018 0.00000 0.00844 0.00926 1.93267 A63 1.87141 0.00025 0.00000 0.00321 0.00284 1.87425 A64 1.17267 -0.00020 0.00000 -0.00941 -0.00925 1.16342 A65 0.86690 -0.00045 0.00000 -0.00691 -0.00702 0.85988 A66 2.18247 0.00067 0.00000 0.02310 0.02273 2.20521 A67 0.88575 -0.00077 0.00000 -0.01368 -0.01371 0.87204 A68 1.94177 -0.00012 0.00000 -0.00540 -0.00517 1.93660 A69 2.31614 0.00042 0.00000 0.00607 0.00575 2.32189 A70 0.92741 0.00026 0.00000 -0.00677 -0.00664 0.92077 A71 1.51716 -0.00037 0.00000 -0.01796 -0.01787 1.49928 A72 2.00930 -0.00016 0.00000 0.00292 0.00270 2.01201 A73 2.57700 0.00069 0.00000 0.02817 0.02733 2.60433 A74 1.79569 0.00118 0.00000 0.04943 0.04924 1.84493 A75 0.92657 -0.00054 0.00000 -0.01043 -0.01058 0.91599 A76 1.34602 -0.00120 0.00000 -0.03622 -0.03645 1.30956 A77 1.51129 -0.00103 0.00000 -0.02208 -0.02200 1.48929 A78 1.91353 -0.00078 0.00000 -0.00242 -0.00377 1.90977 A79 2.00855 0.00035 0.00000 0.01299 0.01233 2.02088 A80 2.00591 -0.00007 0.00000 0.00091 0.00113 2.00705 A81 1.07046 -0.00060 0.00000 -0.02093 -0.02112 1.04934 A82 2.08414 0.00025 0.00000 0.00379 0.00390 2.08804 A83 1.93344 0.00100 0.00000 0.00681 0.00648 1.93992 A84 2.31687 -0.00021 0.00000 -0.00041 -0.00041 2.31647 A85 2.03269 -0.00080 0.00000 -0.00639 -0.00607 2.02662 A86 0.78975 -0.00033 0.00000 -0.00524 -0.00532 0.78442 A87 0.82059 -0.00054 0.00000 -0.00815 -0.00819 0.81240 A88 0.92106 -0.00053 0.00000 -0.01007 -0.01013 0.91093 A89 1.79743 0.00068 0.00000 0.01076 0.01083 1.80826 A90 1.97434 -0.00059 0.00000 -0.01089 -0.01089 1.96345 A91 1.85154 0.00217 0.00000 0.02456 0.02465 1.87619 A92 1.95718 -0.00020 0.00000 -0.02080 -0.02070 1.93648 A93 1.92961 0.00035 0.00000 0.00488 0.00439 1.93400 D1 -1.03988 -0.00056 0.00000 0.00467 0.00439 -1.03549 D2 0.30069 -0.00074 0.00000 0.00026 -0.00025 0.30044 D3 2.04962 -0.00078 0.00000 0.01600 0.01576 2.06538 D4 1.00294 0.00027 0.00000 -0.01603 -0.01639 0.98654 D5 2.34351 0.00010 0.00000 -0.02044 -0.02104 2.32247 D6 -2.19074 0.00006 0.00000 -0.00470 -0.00503 -2.19577 D7 -1.05692 0.00041 0.00000 0.02591 0.02620 -1.03072 D8 0.28365 0.00024 0.00000 0.02150 0.02156 0.30521 D9 2.03259 0.00020 0.00000 0.03724 0.03756 2.07015 D10 -3.13567 -0.00003 0.00000 0.00247 0.00226 -3.13341 D11 -1.79510 -0.00021 0.00000 -0.00194 -0.00238 -1.79748 D12 -0.04617 -0.00024 0.00000 0.01380 0.01363 -0.03254 D13 0.93949 0.00008 0.00000 -0.00982 -0.00953 0.92996 D14 -1.07917 0.00098 0.00000 -0.01208 -0.01231 -1.09148 D15 3.06354 0.00053 0.00000 -0.00064 -0.00062 3.06291 D16 -0.87954 0.00011 0.00000 0.06090 0.06162 -0.81791 D17 -3.01230 0.00004 0.00000 0.05578 0.05590 -2.95640 D18 1.22038 -0.00006 0.00000 0.05941 0.05923 1.27961 D19 -0.35012 0.00003 0.00000 0.06836 0.06705 -0.28306 D20 1.10811 0.00032 0.00000 0.06541 0.06674 1.17485 D21 -1.02466 0.00025 0.00000 0.06029 0.06102 -0.96364 D22 -3.07516 0.00015 0.00000 0.06392 0.06434 -3.01082 D23 1.63753 0.00025 0.00000 0.07288 0.07217 1.70970 D24 0.97876 0.00070 0.00000 0.09752 0.09733 1.07608 D25 -1.15401 0.00063 0.00000 0.09240 0.09161 -1.06240 D26 3.07867 0.00053 0.00000 0.09603 0.09493 -3.10958 D27 1.50817 0.00063 0.00000 0.10498 0.10276 1.61093 D28 1.54878 0.00034 0.00000 0.06335 0.06451 1.61329 D29 -0.58398 0.00027 0.00000 0.05823 0.05879 -0.52520 D30 -2.63449 0.00017 0.00000 0.06186 0.06211 -2.57238 D31 2.07820 0.00027 0.00000 0.07081 0.06994 2.14814 D32 -3.04232 0.00013 0.00000 0.04490 0.04556 -2.99675 D33 1.10810 0.00006 0.00000 0.03978 0.03984 1.14795 D34 -0.94240 -0.00004 0.00000 0.04341 0.04317 -0.89924 D35 -2.51290 0.00005 0.00000 0.05236 0.05099 -2.46190 D36 -1.39729 -0.00135 0.00000 -0.03532 -0.03410 -1.43139 D37 2.45154 -0.00036 0.00000 -0.04215 -0.04106 2.41048 D38 -2.10444 -0.00170 0.00000 0.00555 0.00562 -2.09881 D39 1.74440 -0.00071 0.00000 -0.00128 -0.00133 1.74306 D40 2.54747 -0.00094 0.00000 0.00642 0.00625 2.55371 D41 0.11312 0.00005 0.00000 -0.00041 -0.00071 0.11240 D42 -0.00112 -0.00065 0.00000 -0.00684 -0.00691 -0.00803 D43 1.21462 -0.00084 0.00000 -0.00985 -0.01011 1.20450 D44 1.49656 -0.00092 0.00000 -0.00725 -0.00734 1.48922 D45 3.03855 -0.00060 0.00000 0.02473 0.02470 3.06325 D46 -1.13623 0.00075 0.00000 0.01126 0.01135 -1.12488 D47 0.07951 0.00057 0.00000 0.00825 0.00815 0.08765 D48 0.36145 0.00048 0.00000 0.01085 0.01091 0.37236 D49 1.90344 0.00081 0.00000 0.04283 0.04296 1.94640 D50 -3.08653 -0.00043 0.00000 -0.01945 -0.01948 -3.10601 D51 -1.87079 -0.00062 0.00000 -0.02246 -0.02269 -1.89347 D52 -1.58885 -0.00070 0.00000 -0.01987 -0.01992 -1.60876 D53 -0.04685 -0.00038 0.00000 0.01211 0.01212 -0.03473 D54 -1.61226 -0.00134 0.00000 -0.03201 -0.03146 -1.64372 D55 2.58583 -0.00084 0.00000 -0.03214 -0.03154 2.55429 D56 1.35401 0.00047 0.00000 0.00290 0.00266 1.35667 D57 -2.73987 -0.00003 0.00000 -0.00495 -0.00522 -2.74509 D58 -2.65461 0.00042 0.00000 0.00568 0.00563 -2.64898 D59 -0.46530 -0.00007 0.00000 -0.00217 -0.00225 -0.46756 D60 1.07940 0.00030 0.00000 0.00138 0.00155 1.08095 D61 -1.04453 -0.00033 0.00000 -0.01479 -0.01462 -1.05915 D62 1.19070 -0.00020 0.00000 -0.00362 -0.00341 1.18729 D63 3.13098 0.00021 0.00000 0.00728 0.00743 3.13841 D64 -0.19949 0.00009 0.00000 0.00269 0.00285 -0.19665 D65 -2.32343 -0.00054 0.00000 -0.01348 -0.01332 -2.33675 D66 -0.08820 -0.00042 0.00000 -0.00231 -0.00211 -0.09031 D67 1.85209 0.00000 0.00000 0.00859 0.00872 1.86081 D68 -1.96798 0.00026 0.00000 -0.02764 -0.02754 -1.99552 D69 2.19127 -0.00037 0.00000 -0.04382 -0.04371 2.14757 D70 -1.85668 -0.00025 0.00000 -0.03265 -0.03250 -1.88918 D71 0.08360 0.00016 0.00000 -0.02174 -0.02167 0.06194 D72 -1.42720 0.00017 0.00000 0.00150 0.00140 -1.42580 D73 -2.47826 -0.00031 0.00000 0.00345 0.00327 -2.47499 D74 1.40093 -0.00005 0.00000 0.00832 0.00808 1.40901 D75 2.62341 0.00024 0.00000 0.03027 0.03050 2.65390 D76 -2.78852 -0.00035 0.00000 0.01115 0.01073 -2.77779 D77 -2.39397 -0.00040 0.00000 0.00080 0.00066 -2.39331 D78 -2.30166 0.00047 0.00000 0.02803 0.02809 -2.27357 D79 -1.08319 0.00065 0.00000 -0.00207 -0.00211 -1.08530 D80 0.87798 0.00017 0.00000 -0.01247 -0.01243 0.86555 D81 -2.18398 0.00030 0.00000 0.00127 0.00152 -2.18246 D82 3.12850 0.00024 0.00000 -0.00967 -0.00928 3.11922 D83 1.08763 0.00010 0.00000 0.05972 0.05967 1.14730 D84 -3.06968 0.00005 0.00000 0.06389 0.06379 -3.00589 D85 -1.02533 -0.00028 0.00000 0.06402 0.06453 -0.96080 D86 -0.85959 0.00042 0.00000 0.05875 0.05864 -0.80095 D87 1.26628 0.00037 0.00000 0.06291 0.06276 1.32904 D88 -2.97255 0.00004 0.00000 0.06305 0.06351 -2.90905 D89 -0.40405 -0.00030 0.00000 0.07239 0.07260 -0.33145 D90 1.72183 -0.00035 0.00000 0.07655 0.07672 1.79854 D91 -2.51701 -0.00068 0.00000 0.07668 0.07746 -2.43954 D92 -1.35688 0.00036 0.00000 0.05239 0.05220 -1.30467 D93 0.76900 0.00031 0.00000 0.05655 0.05632 0.82532 D94 2.81335 -0.00002 0.00000 0.05668 0.05707 2.87042 D95 -0.03119 -0.00103 0.00000 0.25552 0.25515 0.22396 D96 2.09468 -0.00108 0.00000 0.25968 0.25927 2.35396 D97 -2.14415 -0.00141 0.00000 0.25981 0.26002 -1.88413 D98 -3.09294 0.00020 0.00000 0.04871 0.04850 -3.04444 D99 -0.96707 0.00016 0.00000 0.05288 0.05262 -0.91445 D100 1.07728 -0.00017 0.00000 0.05301 0.05337 1.13065 D101 0.71617 -0.00034 0.00000 -0.06753 -0.06821 0.64796 D102 2.06379 0.00016 0.00000 -0.02500 -0.02528 2.03851 D103 1.88422 -0.00060 0.00000 -0.04473 -0.04493 1.83928 D104 -3.05136 -0.00009 0.00000 -0.00220 -0.00200 -3.05336 D105 2.42212 -0.00002 0.00000 0.00959 0.00971 2.43183 D106 1.55581 0.00130 0.00000 -0.19460 -0.19449 1.36132 D107 2.91269 0.00004 0.00000 0.01035 0.01032 2.92301 D108 0.10117 -0.00057 0.00000 0.00694 0.00689 0.10805 D109 2.07044 0.00159 0.00000 0.03257 0.03258 2.10301 D110 -2.10743 0.00091 0.00000 0.04167 0.04160 -2.06583 D111 -1.80944 -0.00108 0.00000 -0.00521 -0.00515 -1.81458 D112 0.15984 0.00108 0.00000 0.02041 0.02054 0.18038 D113 2.26515 0.00041 0.00000 0.02951 0.02957 2.29472 D114 2.33906 -0.00125 0.00000 -0.01107 -0.01111 2.32795 D115 -1.97485 0.00091 0.00000 0.01456 0.01458 -1.96027 D116 0.13046 0.00023 0.00000 0.02366 0.02361 0.15407 D117 1.50107 0.00012 0.00000 0.00394 0.00401 1.50509 D118 -0.09568 -0.00121 0.00000 -0.04351 -0.04336 -0.13903 D119 2.84040 -0.00042 0.00000 -0.02071 -0.02120 2.81920 D120 2.47484 -0.00031 0.00000 0.00114 0.00098 2.47582 D121 1.69565 -0.00009 0.00000 0.00243 0.00245 1.69810 D122 -2.62963 0.00038 0.00000 0.00574 0.00585 -2.62378 D123 2.05681 -0.00095 0.00000 -0.04171 -0.04152 2.01528 D124 -1.29030 -0.00016 0.00000 -0.01891 -0.01937 -1.30967 D125 -1.65586 -0.00005 0.00000 0.00295 0.00282 -1.65304 D126 -2.43505 0.00017 0.00000 0.00423 0.00429 -2.43077 D127 -1.47547 -0.00013 0.00000 -0.00450 -0.00440 -1.47987 D128 -0.18623 -0.00060 0.00000 0.00765 0.00741 -0.17882 D129 2.97719 -0.00006 0.00000 0.00704 0.00708 2.98427 D130 2.66163 0.00067 0.00000 -0.00394 -0.00378 2.65785 D131 -2.33232 0.00020 0.00000 0.00821 0.00804 -2.32428 D132 0.83110 0.00073 0.00000 0.00760 0.00770 0.83880 D133 -0.14577 -0.00013 0.00000 -0.08004 -0.08082 -0.22658 D134 -2.27246 0.00045 0.00000 -0.07937 -0.07969 -2.35215 D135 1.97799 -0.00034 0.00000 -0.07793 -0.07830 1.89969 D136 -0.14870 0.00024 0.00000 -0.07726 -0.07718 -0.22588 D137 -2.22839 -0.00063 0.00000 -0.08660 -0.08683 -2.31522 D138 1.92811 -0.00005 0.00000 -0.08592 -0.08571 1.84240 D139 0.27997 0.00052 0.00000 0.03179 0.03167 0.31165 D140 -0.73456 0.00077 0.00000 0.06451 0.06463 -0.66993 D141 0.99452 0.00085 0.00000 0.01833 0.01756 1.01209 D142 -0.02001 0.00110 0.00000 0.05105 0.05052 0.03050 D143 -1.98067 0.00013 0.00000 -0.00075 -0.00091 -1.98158 D144 -2.99520 0.00038 0.00000 0.03197 0.03205 -2.96316 D145 0.05337 0.00101 0.00000 0.05964 0.06092 0.11429 D146 -0.96116 0.00126 0.00000 0.09237 0.09387 -0.86729 D147 -0.60625 0.00082 0.00000 0.01980 0.01930 -0.58695 D148 -1.62079 0.00106 0.00000 0.05253 0.05226 -1.56853 D149 2.64810 -0.00060 0.00000 -0.01826 -0.01831 2.62979 D150 -2.85853 -0.00028 0.00000 -0.01989 -0.02003 -2.87856 D151 -0.03249 0.00059 0.00000 -0.00405 -0.00398 -0.03647 D152 -0.73297 0.00034 0.00000 0.00554 0.00585 -0.72712 D153 2.39072 -0.00010 0.00000 0.00609 0.00617 2.39689 D154 0.83283 0.00006 0.00000 -0.04570 -0.04570 0.78713 D155 0.13235 -0.00019 0.00000 -0.03611 -0.03587 0.09648 D156 -3.02714 -0.00063 0.00000 -0.03556 -0.03555 -3.06270 D157 -1.00304 -0.00074 0.00000 -0.01863 -0.01861 -1.02165 D158 -3.11457 -0.00157 0.00000 -0.03470 -0.03430 3.13431 D159 -3.02170 0.00017 0.00000 -0.02090 -0.02139 -3.04309 D160 1.14996 -0.00067 0.00000 -0.03696 -0.03708 1.11288 D161 1.12101 -0.00028 0.00000 -0.00946 -0.00971 1.11130 D162 -0.99052 -0.00112 0.00000 -0.02553 -0.02540 -1.01592 D163 0.83317 0.00045 0.00000 0.00418 0.00378 0.83695 D164 2.95455 0.00082 0.00000 0.01071 0.01053 2.96508 D165 2.79434 -0.00003 0.00000 -0.00622 -0.00654 2.78780 D166 -1.36746 0.00034 0.00000 0.00031 0.00020 -1.36726 D167 -1.23832 0.00004 0.00000 -0.00342 -0.00339 -1.24171 D168 0.88306 0.00041 0.00000 0.00310 0.00336 0.88641 D169 -2.09616 -0.00113 0.00000 -0.04568 -0.04529 -2.14144 D170 0.83992 -0.00034 0.00000 -0.02288 -0.02313 0.81679 D171 1.82341 -0.00070 0.00000 0.01238 0.01182 1.83523 D172 -1.29636 -0.00016 0.00000 0.01176 0.01149 -1.28487 D173 1.94497 -0.00019 0.00000 -0.09163 -0.09187 1.85310 D174 -2.21446 -0.00040 0.00000 -0.08952 -0.08936 -2.30382 D175 -0.13765 -0.00069 0.00000 -0.09819 -0.09788 -0.23554 Item Value Threshold Converged? Maximum Force 0.007953 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.171785 0.001800 NO RMS Displacement 0.023660 0.001200 NO Predicted change in Energy=-2.458686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540116 0.802255 2.544039 2 6 0 -0.831051 2.126631 2.620651 3 6 0 0.501446 2.047491 2.540939 4 6 0 1.017527 0.616979 2.399448 5 6 0 0.396861 0.172315 1.075571 6 6 0 -1.139877 0.191477 1.184804 7 6 0 -0.996828 -0.094028 3.649387 8 6 0 0.521572 -0.042932 3.667763 9 6 0 0.704983 1.336730 0.122992 10 8 0 -0.468995 1.856125 -0.427233 11 6 0 -1.568129 1.173732 0.095885 12 8 0 -2.655540 1.472545 -0.367417 13 1 0 -1.615236 -0.803403 1.040492 14 1 0 0.809556 -0.795462 0.716035 15 8 0 1.719432 1.979764 -0.108546 16 1 0 -2.649816 0.898367 2.604606 17 1 0 -1.360460 -1.141670 3.500546 18 1 0 0.951182 -1.070982 3.764053 19 1 0 2.132437 0.582229 2.331922 20 1 0 1.201213 2.883566 2.506599 21 1 0 -1.413257 3.048853 2.693932 22 1 0 -1.396999 0.263758 4.632906 23 1 0 0.889352 0.556920 4.540494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504199 0.000000 3 C 2.391359 1.337223 0.000000 4 C 2.568418 2.396919 1.527326 0.000000 5 C 2.510997 2.777480 2.382127 1.528268 0.000000 6 C 1.542971 2.429373 2.824505 2.512131 1.540735 7 C 1.523247 2.452979 2.838941 2.474976 2.939020 8 C 2.495528 2.762795 2.374870 1.513300 2.604102 9 C 3.344787 3.036716 2.528454 2.407899 1.535646 10 O 3.329624 3.081210 3.128645 3.425690 2.417300 11 C 2.476335 2.797453 3.320374 3.507420 2.413257 12 O 3.189049 3.561620 4.330780 4.677494 3.618005 13 H 2.201007 3.420080 3.854774 3.285679 2.236468 14 H 3.378647 3.854579 3.392283 2.207288 1.111834 15 O 4.364331 3.738322 2.916822 2.939368 2.533416 16 H 1.115500 2.194720 3.354846 3.683840 3.485304 17 H 2.173943 3.425826 3.815533 3.155961 3.270358 18 H 3.347241 3.835160 3.379814 2.171580 3.013469 19 H 3.685248 3.354222 2.202457 1.117494 2.181438 20 H 3.442113 2.171648 1.090814 2.276541 3.169496 21 H 2.255164 1.093082 2.166153 3.451006 3.764318 22 H 2.161904 2.799958 3.340976 3.308027 3.985089 23 H 3.154099 3.018208 2.523984 2.145721 3.520819 6 7 8 9 10 6 C 0.000000 7 C 2.485185 0.000000 8 C 2.996739 1.519371 0.000000 9 C 2.417139 4.168776 3.808216 0.000000 10 O 2.412426 4.549784 4.621324 1.396690 0.000000 11 C 1.527734 3.815885 4.313402 2.279110 1.395495 12 O 2.519476 4.619545 5.354754 3.398832 2.220740 13 H 1.112015 2.773441 3.470853 3.287156 3.246717 14 H 2.234744 3.515620 3.059727 2.215599 3.157953 15 O 3.611976 5.079443 4.448222 1.223196 2.214963 16 H 2.189851 2.192895 3.474774 4.195861 3.855558 17 H 2.681156 1.118900 2.185688 4.670803 5.020850 18 H 3.552303 2.182277 1.118357 4.372072 5.305821 19 H 3.489499 3.461985 2.184075 2.736105 4.000400 20 H 3.804627 3.873424 3.220964 2.884533 3.528824 21 H 3.242962 3.311194 3.775056 3.745402 3.472160 22 H 3.458431 1.120472 2.169442 5.090081 5.385335 23 H 3.938525 2.185287 1.121046 4.489591 5.311436 11 12 13 14 15 11 C 0.000000 12 O 1.219180 0.000000 13 H 2.191704 2.871303 0.000000 14 H 3.148920 4.280725 2.446416 0.000000 15 O 3.391097 4.411877 4.492919 3.034747 0.000000 16 H 2.745825 3.026984 2.532357 4.289873 5.255563 17 H 4.122613 4.844842 2.496238 3.547158 5.679316 18 H 4.984088 6.045413 3.751784 3.063720 4.989417 19 H 4.363935 5.568107 4.199145 2.501827 2.842457 20 H 4.050226 5.012533 4.865757 4.110324 2.815030 21 H 3.207789 3.660583 4.196967 4.861247 4.337116 22 H 4.630540 5.296067 3.753918 4.618735 5.927748 23 H 5.116075 6.123089 4.513696 4.057313 4.932251 16 17 18 19 20 16 H 0.000000 17 H 2.574277 0.000000 18 H 4.264955 2.327686 0.000000 19 H 4.800443 4.066675 2.485853 0.000000 20 H 4.333710 4.873667 4.157181 2.488744 0.000000 21 H 2.482267 4.267775 4.869165 4.334424 2.626379 22 H 2.467039 1.805216 2.837321 4.225266 4.258554 23 H 4.048452 3.004722 1.804646 2.534501 3.106005 21 22 23 21 H 0.000000 22 H 3.393618 0.000000 23 H 3.862840 2.306921 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 0.861127 -1.336725 0.286171 2 6 0 0.622585 -0.431848 1.463842 3 6 0 0.785265 0.869896 1.204683 4 6 0 1.191895 1.155457 -0.239558 5 6 0 -0.001613 0.620056 -1.029804 6 6 0 -0.150039 -0.895017 -0.792345 7 6 0 2.266331 -1.074137 -0.239880 8 6 0 2.508624 0.420451 -0.366317 9 6 0 -1.214326 1.219278 -0.302846 10 8 0 -2.080870 0.215079 0.134680 11 6 0 -1.549053 -1.032496 -0.194156 12 8 0 -2.250197 -1.997823 0.056722 13 1 0 -0.042787 -1.509027 -1.713250 14 1 0 0.037128 0.904676 -2.103892 15 8 0 -1.474642 2.345155 0.098211 16 1 0 0.710569 -2.415192 0.528212 17 1 0 2.403964 -1.586844 -1.224830 18 1 0 2.995141 0.661359 -1.344062 19 1 0 1.317188 2.249916 -0.427315 20 1 0 0.597501 1.697398 1.890145 21 1 0 0.304010 -0.858498 2.418466 22 1 0 3.007285 -1.515993 0.475108 23 1 0 3.190900 0.783421 0.445778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3430068 0.9476457 0.6936751 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 478.7060793333 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=895364. SCF Done: E(RAM1) = -0.142208216657 A.U. after 13 cycles Convg = 0.2682D-08 -V/T = 0.9970 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 -0.000510782 0.001152451 -0.002992660 2 6 -0.010387964 0.005057488 0.004773973 3 6 0.011837575 0.003427192 0.001633247 4 6 0.008032068 0.027366965 0.007323364 5 6 0.004084903 0.001198959 -0.001634471 6 6 -0.004635249 0.008436500 -0.007064078 7 6 -0.003783125 -0.002549406 0.007760676 8 6 -0.001104293 -0.020418896 -0.002674926 9 6 0.000266446 0.002021398 -0.000685623 10 8 -0.000356789 -0.004861750 -0.005258995 11 6 0.001058807 -0.006954649 0.001844870 12 8 -0.000874941 0.000012742 -0.000228935 13 1 0.000408906 -0.002119599 -0.001212656 14 1 -0.000803048 -0.000834648 -0.001595591 15 8 -0.002463463 -0.009241218 -0.005489150 16 1 -0.001703000 0.000840968 0.000604943 17 1 0.000267942 -0.000617153 -0.000527900 18 1 -0.000540799 -0.001525766 0.000405852 19 1 0.001154691 -0.000714383 -0.000434636 20 1 0.001753478 0.000950236 0.002479844 21 1 -0.000801663 0.000618455 0.001393840 22 1 -0.000676468 -0.000502353 0.000547561 23 1 -0.000223234 -0.000743532 0.001031449 ------------------------------------------------------------------- Cartesian Forces: Max 0.027366965 RMS 0.005549296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011281701 RMS 0.001226050 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 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 --- -0.00102 -0.00006 0.00886 0.02181 0.02372 Eigenvalues --- 0.02725 0.02809 0.02928 0.03059 0.03204 Eigenvalues --- 0.03537 0.03681 0.03745 0.03872 0.04076 Eigenvalues --- 0.04142 0.04493 0.04678 0.04882 0.04934 Eigenvalues --- 0.05102 0.05614 0.05669 0.06284 0.06398 Eigenvalues --- 0.06630 0.07032 0.07120 0.07526 0.07893 Eigenvalues --- 0.08186 0.08448 0.08723 0.09277 0.09610 Eigenvalues --- 0.10722 0.12125 0.12463 0.13694 0.14556 Eigenvalues --- 0.16464 0.18610 0.19940 0.21435 0.23909 Eigenvalues --- 0.24661 0.24941 0.26228 0.26774 0.27607 Eigenvalues --- 0.29375 0.31594 0.33712 0.33731 0.34255 Eigenvalues --- 0.34864 0.36989 0.37230 0.37340 0.41036 Eigenvalues --- 0.69466 0.80814 1.003941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D106 D95 D97 D96 R40 1 0.39834 -0.37390 -0.36923 -0.36877 0.18474 R8 R13 R19 R14 R39 1 0.15142 0.14026 0.13456 0.12490 0.11664 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00257 0.00132 0.00524 -0.00102 2 R2 0.03663 -0.00368 0.00293 -0.00006 3 R3 -0.00489 0.00826 -0.00218 0.00886 4 R4 -0.03405 0.01774 0.00021 0.02181 5 R5 0.01316 0.06818 0.00014 0.02372 6 R6 -0.00015 0.01043 -0.00030 0.02725 7 R7 0.01148 0.00309 -0.00068 0.02809 8 R8 -0.00695 0.15142 0.00011 0.02928 9 R9 -0.01588 0.10233 0.00002 0.03059 10 R10 0.00006 -0.00068 -0.00013 0.03204 11 R11 0.00792 -0.00596 -0.00046 0.03537 12 R12 -0.01586 0.08435 -0.00010 0.03681 13 R13 -0.00878 0.14026 0.00047 0.03745 14 R14 -0.00697 0.12490 -0.00039 0.03872 15 R15 0.00096 -0.00168 -0.00030 0.04076 16 R16 0.04073 0.05715 -0.00049 0.04142 17 R17 -0.00369 0.01979 0.00028 0.04493 18 R18 -0.01815 0.04932 -0.00100 0.04678 19 R19 0.00594 0.13456 0.00022 0.04882 20 R20 -0.01154 0.06321 -0.00070 0.04934 21 R21 0.00175 -0.00010 0.00014 0.05102 22 R22 0.13018 0.02720 -0.00097 0.05614 23 R23 -0.15611 -0.01979 -0.00014 0.05669 24 R24 -0.00954 -0.00039 -0.00114 0.06284 25 R25 -0.16972 -0.02052 0.00086 0.06398 26 R26 -0.01119 0.01006 0.00066 0.06630 27 R27 -0.00542 0.00917 0.00170 0.07032 28 R28 -0.00048 -0.00088 -0.00031 0.07120 29 R29 -0.00694 -0.00228 -0.00017 0.07526 30 R30 0.28910 0.00036 0.00090 0.07893 31 R31 -0.00047 -0.00280 -0.00027 0.08186 32 R32 0.03640 0.00103 -0.00018 0.08448 33 R33 0.00696 0.00098 -0.00017 0.08723 34 R34 0.00427 -0.00239 -0.00096 0.09277 35 R35 -0.00559 0.09387 0.00140 0.09610 36 R36 -0.00901 0.11593 -0.00018 0.10722 37 R37 0.01027 0.00173 0.00031 0.12125 38 R38 -0.00003 0.00230 0.00099 0.12463 39 R39 -0.00511 0.11664 0.00035 0.13694 40 R40 -0.00248 0.18474 -0.00154 0.14556 41 R41 -0.07271 0.01402 0.00246 0.16464 42 A1 -0.01401 0.02376 0.00171 0.18610 43 A2 0.03153 0.00119 0.00142 0.19940 44 A3 -0.01692 0.00791 -0.00009 0.21435 45 A4 -0.00787 -0.02500 -0.00085 0.23909 46 A5 -0.00695 -0.00175 -0.00053 0.24661 47 A6 -0.02227 0.02858 0.00047 0.24941 48 A7 -0.05304 -0.01202 0.00766 0.26228 49 A8 -0.01141 -0.01009 -0.00384 0.26774 50 A9 0.01828 -0.02386 0.00001 0.27607 51 A10 -0.04042 -0.01949 0.00969 0.29375 52 A11 0.00165 0.02450 -0.00571 0.31594 53 A12 -0.01075 0.04636 0.00054 0.33712 54 A13 -0.00806 0.00580 0.00051 0.33731 55 A14 -0.00580 -0.03786 -0.00142 0.34255 56 A15 -0.00048 -0.01183 0.00949 0.34864 57 A16 -0.00118 -0.00245 0.00942 0.36989 58 A17 0.00850 0.00590 -0.00066 0.37230 59 A18 0.00530 0.03242 -0.00053 0.37340 60 A19 0.00281 0.01716 0.00073 0.41036 61 A20 0.00540 -0.00135 0.00052 0.69466 62 A21 0.00193 -0.00251 -0.00334 0.80814 63 A22 0.00209 -0.00747 -0.00065 1.00394 64 A23 -0.00621 0.00239 0.000001000.00000 65 A24 -0.00034 -0.01877 0.000001000.00000 66 A25 0.00087 0.00010 0.000001000.00000 67 A26 0.00277 -0.01748 0.000001000.00000 68 A27 0.00198 0.02305 0.000001000.00000 69 A28 -0.02141 0.00329 0.000001000.00000 70 A29 0.02836 -0.00453 0.000001000.00000 71 A30 -0.02086 -0.02513 0.000001000.00000 72 A31 -0.00098 0.01138 0.000001000.00000 73 A32 0.03185 -0.01499 0.000001000.00000 74 A33 -0.04877 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98 A57 0.13244 0.01332 0.000001000.00000 99 A58 0.00276 0.01622 0.000001000.00000 100 A59 -0.02734 0.00533 0.000001000.00000 101 A60 0.08752 0.00069 0.000001000.00000 102 A61 -0.20409 -0.00059 0.000001000.00000 103 A62 -0.05987 0.00095 0.000001000.00000 104 A63 0.00943 -0.00041 0.000001000.00000 105 A64 0.01662 -0.00625 0.000001000.00000 106 A65 0.00336 -0.01437 0.000001000.00000 107 A66 0.00394 0.01760 0.000001000.00000 108 A67 0.00424 -0.01963 0.000001000.00000 109 A68 0.01222 0.00027 0.000001000.00000 110 A69 -0.00768 0.00348 0.000001000.00000 111 A70 -0.00017 -0.00296 0.000001000.00000 112 A71 0.01475 -0.01527 0.000001000.00000 113 A72 -0.00057 0.00479 0.000001000.00000 114 A73 0.00419 0.01253 0.000001000.00000 115 A74 -0.00016 0.03189 0.000001000.00000 116 A75 0.00327 -0.01638 0.000001000.00000 117 A76 0.00042 -0.02449 0.000001000.00000 118 A77 -0.00249 -0.01508 0.000001000.00000 119 A78 -0.00217 0.00489 0.000001000.00000 120 A79 0.00197 0.01055 0.000001000.00000 121 A80 0.00271 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D80 0.01604 -0.00106 0.000001000.00000 215 D81 -0.00893 -0.00769 0.000001000.00000 216 D82 0.00507 -0.01261 0.000001000.00000 217 D83 0.00833 0.01683 0.000001000.00000 218 D84 -0.02767 0.02197 0.000001000.00000 219 D85 -0.08670 0.02151 0.000001000.00000 220 D86 0.00140 0.02257 0.000001000.00000 221 D87 -0.03460 0.02771 0.000001000.00000 222 D88 -0.09363 0.02725 0.000001000.00000 223 D89 -0.04028 -0.01020 0.000001000.00000 224 D90 -0.07629 -0.00506 0.000001000.00000 225 D91 -0.13532 -0.00552 0.000001000.00000 226 D92 0.00208 0.05589 0.000001000.00000 227 D93 -0.03393 0.06103 0.000001000.00000 228 D94 -0.09296 0.06057 0.000001000.00000 229 D95 -0.27475 -0.37390 0.000001000.00000 230 D96 -0.31076 -0.36877 0.000001000.00000 231 D97 -0.36979 -0.36923 0.000001000.00000 232 D98 0.01825 0.02350 0.000001000.00000 233 D99 -0.01776 0.02864 0.000001000.00000 234 D100 -0.07679 0.02818 0.000001000.00000 235 D101 0.05772 0.01040 0.000001000.00000 236 D102 0.05740 0.02592 0.000001000.00000 237 D103 0.02653 -0.04115 0.000001000.00000 238 D104 0.02621 -0.02563 0.000001000.00000 239 D105 -0.00033 -0.00095 0.000001000.00000 240 D106 0.28470 0.39834 0.000001000.00000 241 D107 0.00620 -0.02482 0.000001000.00000 242 D108 -0.00457 -0.00725 0.000001000.00000 243 D109 0.03430 0.01401 0.000001000.00000 244 D110 0.02521 -0.03291 0.000001000.00000 245 D111 -0.03138 -0.01720 0.000001000.00000 246 D112 0.00749 0.00407 0.000001000.00000 247 D113 -0.00159 -0.04286 0.000001000.00000 248 D114 -0.03969 0.04445 0.000001000.00000 249 D115 -0.00082 0.06571 0.000001000.00000 250 D116 -0.00990 0.01879 0.000001000.00000 251 D117 -0.00876 0.00671 0.000001000.00000 252 D118 -0.01035 -0.02595 0.000001000.00000 253 D119 0.01853 0.03559 0.000001000.00000 254 D120 -0.01494 -0.00741 0.000001000.00000 255 D121 -0.00457 0.00245 0.000001000.00000 256 D122 0.00179 -0.06209 0.000001000.00000 257 D123 0.00021 -0.09475 0.000001000.00000 258 D124 0.02908 -0.03321 0.000001000.00000 259 D125 -0.00439 -0.07621 0.000001000.00000 260 D126 0.00598 -0.06635 0.000001000.00000 261 D127 0.00369 -0.00323 0.000001000.00000 262 D128 0.00806 0.02079 0.000001000.00000 263 D129 -0.00929 -0.00369 0.000001000.00000 264 D130 0.00600 0.05312 0.000001000.00000 265 D131 0.01037 0.07714 0.000001000.00000 266 D132 -0.00698 0.05266 0.000001000.00000 267 D133 -0.04289 -0.02696 0.000001000.00000 268 D134 -0.09538 -0.03198 0.000001000.00000 269 D135 0.01468 -0.05311 0.000001000.00000 270 D136 -0.03780 -0.05813 0.000001000.00000 271 D137 0.04264 -0.03628 0.000001000.00000 272 D138 -0.00985 -0.04130 0.000001000.00000 273 D139 0.00359 0.00742 0.000001000.00000 274 D140 0.00669 0.03980 0.000001000.00000 275 D141 0.01913 0.00893 0.000001000.00000 276 D142 0.02223 0.04130 0.000001000.00000 277 D143 -0.00304 -0.04067 0.000001000.00000 278 D144 0.00006 -0.00830 0.000001000.00000 279 D145 0.00055 0.02536 0.000001000.00000 280 D146 0.00365 0.05774 0.000001000.00000 281 D147 -0.00076 0.01333 0.000001000.00000 282 D148 0.00234 0.04570 0.000001000.00000 283 D149 0.00680 0.02007 0.000001000.00000 284 D150 0.00227 0.00255 0.000001000.00000 285 D151 -0.00130 -0.01860 0.000001000.00000 286 D152 -0.00786 -0.00868 0.000001000.00000 287 D153 0.00626 0.01144 0.000001000.00000 288 D154 -0.00463 -0.04761 0.000001000.00000 289 D155 -0.01120 -0.03769 0.000001000.00000 290 D156 0.00293 -0.01758 0.000001000.00000 291 D157 0.02073 -0.01386 0.000001000.00000 292 D158 0.00956 -0.02886 0.000001000.00000 293 D159 -0.00533 -0.02636 0.000001000.00000 294 D160 -0.01649 -0.04136 0.000001000.00000 295 D161 -0.00969 -0.01353 0.000001000.00000 296 D162 -0.02085 -0.02853 0.000001000.00000 297 D163 -0.03040 0.00836 0.000001000.00000 298 D164 -0.00114 0.01491 0.000001000.00000 299 D165 0.00432 -0.00171 0.000001000.00000 300 D166 0.03358 0.00484 0.000001000.00000 301 D167 -0.00665 -0.01325 0.000001000.00000 302 D168 0.02261 -0.00670 0.000001000.00000 303 D169 0.01134 -0.02713 0.000001000.00000 304 D170 0.04021 0.03441 0.000001000.00000 305 D171 -0.00200 0.01925 0.000001000.00000 306 D172 -0.01934 -0.00524 0.000001000.00000 307 D173 -0.19308 -0.02812 0.000001000.00000 308 D174 -0.13551 -0.05426 0.000001000.00000 309 D175 -0.10755 -0.03743 0.000001000.00000 RFO step: Lambda0=4.758848041D-03 Lambda=-4.03976767D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01508801 RMS(Int)= 0.04138527 Iteration 2 RMS(Cart)= 0.00397627 RMS(Int)= 0.01774103 Iteration 3 RMS(Cart)= 0.00275326 RMS(Int)= 0.00087643 Iteration 4 RMS(Cart)= 0.00003878 RMS(Int)= 0.00087494 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00087494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84252 0.00210 0.00000 0.01074 0.01057 2.85309 R2 2.91579 0.00264 0.00000 0.01599 0.01598 2.93177 R3 2.87852 0.00602 0.00000 0.03875 0.03980 2.91832 R4 4.67960 0.00017 0.00000 0.02667 0.02698 4.70657 R5 4.15930 0.00196 0.00000 -0.04402 -0.04441 4.11489 R6 2.10799 0.00180 0.00000 -0.00111 -0.00111 2.10688 R7 2.52698 0.00970 0.00000 0.04056 0.03970 2.56669 R8 5.82264 0.00269 0.00000 0.03909 0.03949 5.86213 R9 5.28642 0.00166 0.00000 0.03372 0.03382 5.32024 R10 2.06562 0.00104 0.00000 0.00524 0.00524 2.07086 R11 2.88623 0.00181 0.00000 0.02040 0.01936 2.90559 R12 4.77808 0.00116 0.00000 -0.01959 -0.01955 4.75853 R13 5.91228 0.00186 0.00000 0.04694 0.04651 5.95879 R14 5.51199 -0.00016 0.00000 -0.09157 -0.09151 5.42048 R15 2.06134 0.00005 0.00000 0.00386 0.00406 2.06540 R16 2.88801 0.00102 0.00000 -0.06696 -0.06683 2.82118 R17 2.85972 0.01128 0.00000 0.05090 0.05058 2.91030 R18 4.55027 -0.00009 0.00000 -0.02216 -0.02289 4.52737 R19 4.17117 0.00102 0.00000 -0.09631 -0.09614 4.07503 R20 5.55460 -0.00031 0.00000 -0.03087 -0.03094 5.52366 R21 2.11176 0.00115 0.00000 0.00544 0.00616 2.11792 R22 2.91157 0.00441 0.00000 -0.00156 -0.00325 2.90831 R23 2.90195 -0.00169 0.00000 0.01377 0.01298 2.91493 R24 2.10106 0.00045 0.00000 0.00436 0.00365 2.10471 R25 2.88700 -0.00470 0.00000 -0.00773 -0.00752 2.87948 R26 2.10140 0.00085 0.00000 0.00031 0.00056 2.10197 R27 2.87119 0.00353 0.00000 0.01562 0.01668 2.88788 R28 2.11441 0.00056 0.00000 0.00331 0.00331 2.11772 R29 2.11739 -0.00150 0.00000 -0.00501 -0.00537 2.11202 R30 4.12959 0.00185 0.00000 0.00065 0.00136 4.13095 R31 2.11339 0.00123 0.00000 0.00625 0.00625 2.11964 R32 2.11847 -0.00050 0.00000 -0.00403 -0.00453 2.11394 R33 2.63936 -0.00008 0.00000 0.00306 0.00359 2.64295 R34 2.31151 0.00009 0.00000 0.00274 0.00539 2.31689 R35 5.17049 0.00054 0.00000 -0.03123 -0.03173 5.13876 R36 5.45098 0.00195 0.00000 0.01945 0.01950 5.47048 R37 2.63710 0.00116 0.00000 0.00298 0.00406 2.64116 R38 2.30392 0.00087 0.00000 0.00025 0.00025 2.30416 R39 5.37147 -0.00010 0.00000 -0.03469 -0.03553 5.33594 R40 5.31964 0.00058 0.00000 -0.07340 -0.07312 5.24651 R41 4.08541 0.00276 0.00000 0.02636 0.02684 4.11225 A1 1.84535 -0.00060 0.00000 -0.01021 -0.00999 1.83535 A2 1.88912 0.00055 0.00000 0.00295 0.00296 1.89208 A3 2.33669 -0.00048 0.00000 0.00420 0.00419 2.34088 A4 1.97177 -0.00037 0.00000 0.01090 0.01062 1.98239 A5 1.89000 0.00064 0.00000 -0.00356 -0.00380 1.88620 A6 1.91770 0.00015 0.00000 -0.01476 -0.01493 1.90277 A7 2.51443 -0.00076 0.00000 -0.01130 -0.01161 2.50282 A8 1.64951 0.00029 0.00000 -0.01149 -0.01161 1.63790 A9 1.94562 -0.00033 0.00000 0.01310 0.01325 1.95887 A10 0.96879 -0.00114 0.00000 0.00162 0.00158 0.97037 A11 1.60030 0.00065 0.00000 -0.01495 -0.01497 1.58533 A12 1.63684 0.00031 0.00000 -0.01964 -0.01951 1.61732 A13 1.99828 -0.00065 0.00000 -0.01005 -0.01029 1.98799 A14 1.49845 -0.00051 0.00000 -0.00090 -0.00074 1.49770 A15 2.08882 0.00004 0.00000 0.01027 0.01052 2.09934 A16 1.76052 -0.00127 0.00000 -0.00757 -0.00771 1.75282 A17 2.19527 0.00060 0.00000 0.00039 0.00027 2.19554 A18 1.77519 0.00121 0.00000 0.01185 0.01193 1.78712 A19 1.77987 0.00106 0.00000 0.02043 0.02049 1.80036 A20 1.97976 -0.00052 0.00000 -0.00692 -0.00709 1.97267 A21 1.72527 -0.00039 0.00000 -0.00356 -0.00354 1.72173 A22 2.06192 -0.00036 0.00000 -0.00524 -0.00506 2.05686 A23 2.20900 0.00040 0.00000 0.00545 0.00557 2.21458 A24 1.53042 -0.00093 0.00000 -0.01941 -0.01960 1.51082 A25 2.09232 0.00010 0.00000 0.00262 0.00251 2.09483 A26 0.74711 -0.00002 0.00000 0.00281 0.00328 0.75039 A27 1.78851 0.00084 0.00000 0.03609 0.03576 1.82427 A28 1.78804 0.00004 0.00000 0.00792 0.00809 1.79612 A29 1.79266 0.00004 0.00000 -0.01098 -0.01048 1.78218 A30 2.26289 0.00005 0.00000 0.02493 0.02485 2.28775 A31 1.95179 -0.00054 0.00000 -0.02053 -0.02078 1.93101 A32 2.05561 0.00002 0.00000 0.03488 0.03554 2.09115 A33 1.03880 -0.00037 0.00000 0.01470 0.01502 1.05382 A34 1.92175 -0.00004 0.00000 -0.00211 -0.00191 1.91984 A35 2.64702 -0.00046 0.00000 0.03239 0.03321 2.68022 A36 1.90633 0.00003 0.00000 0.02866 0.02820 1.93453 A37 3.04723 -0.00039 0.00000 0.00800 -0.00470 3.04253 A38 1.94342 0.00038 0.00000 -0.01132 -0.01329 1.93012 A39 0.99800 -0.00035 0.00000 0.01833 0.01813 1.01613 A40 1.23284 -0.00021 0.00000 0.02613 0.02625 1.25909 A41 1.59882 0.00012 0.00000 -0.01586 -0.01568 1.58314 A42 1.91775 0.00052 0.00000 0.00042 0.00017 1.91792 A43 1.80768 -0.00041 0.00000 -0.00037 0.00022 1.80790 A44 1.98665 -0.00027 0.00000 0.01866 0.01832 2.00498 A45 1.96594 0.00013 0.00000 0.00219 0.00179 1.96773 A46 1.90297 0.00047 0.00000 0.00839 0.00811 1.91108 A47 1.81013 0.00008 0.00000 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0.00008 0.00000 0.01181 0.01081 2.21602 A67 0.87204 0.00016 0.00000 0.00426 0.00406 0.87610 A68 1.93660 -0.00063 0.00000 -0.00725 -0.00731 1.92929 A69 2.32189 0.00019 0.00000 -0.00024 -0.00169 2.32020 A70 0.92077 0.00040 0.00000 -0.01067 -0.01015 0.91062 A71 1.49928 0.00042 0.00000 -0.00906 -0.00916 1.49013 A72 2.01201 0.00051 0.00000 0.00397 0.00514 2.01714 A73 2.60433 0.00040 0.00000 0.02247 0.02121 2.62554 A74 1.84493 0.00074 0.00000 0.04392 0.04361 1.88854 A75 0.91599 0.00006 0.00000 -0.00186 -0.00216 0.91384 A76 1.30956 0.00130 0.00000 -0.01454 -0.01481 1.29475 A77 1.48929 0.00090 0.00000 -0.00231 -0.00267 1.48662 A78 1.90977 0.00080 0.00000 0.00024 -0.00060 1.90917 A79 2.02088 0.00048 0.00000 0.00553 0.00530 2.02618 A80 2.00705 -0.00053 0.00000 -0.00849 -0.00835 1.99869 A81 1.04934 0.00056 0.00000 -0.00841 -0.00846 1.04089 A82 2.08804 -0.00062 0.00000 -0.00067 -0.00069 2.08735 A83 1.93992 0.00005 0.00000 0.00342 0.00335 1.94327 A84 2.31647 -0.00008 0.00000 -0.00514 -0.00523 2.31124 A85 2.02662 0.00003 0.00000 0.00158 0.00170 2.02832 A86 0.78442 0.00037 0.00000 0.00878 0.00867 0.79310 A87 0.81240 0.00035 0.00000 0.01284 0.01276 0.82515 A88 0.91093 0.00026 0.00000 0.00741 0.00724 0.91818 A89 1.80826 0.00024 0.00000 0.01092 0.01079 1.81905 A90 1.96345 -0.00017 0.00000 -0.03005 -0.02962 1.93382 A91 1.87619 0.00106 0.00000 0.01163 0.01174 1.88793 A92 1.93648 -0.00074 0.00000 -0.04241 -0.04211 1.89437 A93 1.93400 -0.00062 0.00000 -0.00726 -0.00713 1.92687 D1 -1.03549 0.00019 0.00000 0.00181 0.00156 -1.03393 D2 0.30044 -0.00131 0.00000 0.00384 0.00342 0.30386 D3 2.06538 -0.00020 0.00000 0.01738 0.01723 2.08261 D4 0.98654 0.00088 0.00000 -0.00604 -0.00643 0.98011 D5 2.32247 -0.00061 0.00000 -0.00400 -0.00458 2.31789 D6 -2.19577 0.00049 0.00000 0.00953 0.00924 -2.18654 D7 -1.03072 0.00015 0.00000 0.00544 0.00525 -1.02547 D8 0.30521 -0.00135 0.00000 0.00747 0.00710 0.31231 D9 2.07015 -0.00024 0.00000 0.02101 0.02092 2.09107 D10 -3.13341 0.00061 0.00000 0.02037 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0.02560 1.17290 D84 -3.00589 0.00019 0.00000 0.01444 0.01475 -2.99114 D85 -0.96080 0.00117 0.00000 0.03557 0.03627 -0.92453 D86 -0.80095 0.00053 0.00000 0.00732 0.00640 -0.79455 D87 1.32904 0.00010 0.00000 -0.00375 -0.00446 1.32459 D88 -2.90905 0.00108 0.00000 0.01738 0.01706 -2.89198 D89 -0.33145 0.00014 0.00000 0.05134 0.05198 -0.27947 D90 1.79854 -0.00029 0.00000 0.04027 0.04113 1.83967 D91 -2.43954 0.00069 0.00000 0.06139 0.06265 -2.37690 D92 -1.30467 0.00050 0.00000 -0.02050 -0.02183 -1.32650 D93 0.82532 0.00006 0.00000 -0.03157 -0.03268 0.79264 D94 2.87042 0.00104 0.00000 -0.01045 -0.01116 2.85926 D95 0.22396 -0.00134 0.00000 0.55870 0.55808 0.78205 D96 2.35396 -0.00178 0.00000 0.54763 0.54723 2.90119 D97 -1.88413 -0.00080 0.00000 0.56876 0.56875 -1.31538 D98 -3.04444 0.00019 0.00000 -0.01052 -0.01062 -3.05506 D99 -0.91445 -0.00024 0.00000 -0.02159 -0.02147 -0.93592 D100 1.13065 0.00073 0.00000 -0.00046 0.00005 1.13070 D101 0.64796 -0.00093 0.00000 -0.10040 -0.10086 0.54711 D102 2.03851 0.00031 0.00000 -0.03854 -0.03907 1.99944 D103 1.83928 -0.00099 0.00000 -0.03250 -0.03243 1.80686 D104 -3.05336 0.00024 0.00000 0.02936 0.02936 -3.02399 D105 2.43183 0.00021 0.00000 0.02644 0.02615 2.45798 D106 1.36132 0.00192 0.00000 -0.53681 -0.53650 0.82482 D107 2.92301 0.00022 0.00000 0.04022 0.03999 2.96300 D108 0.10805 -0.00062 0.00000 0.01842 0.01836 0.12641 D109 2.10301 0.00083 0.00000 0.03503 0.03501 2.13802 D110 -2.06583 0.00044 0.00000 0.05496 0.05504 -2.01080 D111 -1.81458 -0.00090 0.00000 0.00606 0.00595 -1.80863 D112 0.18038 0.00054 0.00000 0.02267 0.02260 0.20298 D113 2.29472 0.00015 0.00000 0.04260 0.04263 2.33735 D114 2.32795 -0.00063 0.00000 -0.00703 -0.00710 2.32086 D115 -1.96027 0.00082 0.00000 0.00959 0.00956 -1.95072 D116 0.15407 0.00043 0.00000 0.02952 0.02958 0.18365 D117 1.50509 0.00061 0.00000 0.00579 0.00588 1.51097 D118 -0.13903 -0.00033 0.00000 -0.03036 -0.03006 -0.16909 D119 2.81920 0.00018 0.00000 -0.05537 -0.05539 2.76380 D120 2.47582 0.00053 0.00000 0.01241 0.01237 2.48819 D121 1.69810 0.00060 0.00000 0.01305 0.01295 1.71105 D122 -2.62378 0.00009 0.00000 0.02958 0.02954 -2.59424 D123 2.01528 -0.00086 0.00000 -0.00657 -0.00640 2.00889 D124 -1.30967 -0.00035 0.00000 -0.03158 -0.03173 -1.34140 D125 -1.65304 0.00000 0.00000 0.03621 0.03603 -1.61701 D126 -2.43077 0.00008 0.00000 0.03684 0.03661 -2.39416 D127 -1.47987 -0.00092 0.00000 -0.00644 -0.00640 -1.48627 D128 -0.17882 -0.00026 0.00000 -0.00939 -0.00947 -0.18829 D129 2.98427 -0.00052 0.00000 -0.00055 -0.00058 2.98369 D130 2.65785 -0.00018 0.00000 -0.03178 -0.03159 2.62626 D131 -2.32428 0.00049 0.00000 -0.03473 -0.03466 -2.35894 D132 0.83880 0.00022 0.00000 -0.02589 -0.02577 0.81304 D133 -0.22658 0.00000 0.00000 -0.01021 -0.01002 -0.23660 D134 -2.35215 -0.00022 0.00000 -0.01008 -0.01009 -2.36223 D135 1.89969 -0.00032 0.00000 -0.01322 -0.01299 1.88670 D136 -0.22588 -0.00054 0.00000 -0.01309 -0.01305 -0.23893 D137 -2.31522 0.00037 0.00000 -0.01326 -0.01293 -2.32815 D138 1.84240 0.00015 0.00000 -0.01313 -0.01300 1.82940 D139 0.31165 0.00049 0.00000 0.04573 0.04553 0.35717 D140 -0.66993 0.00051 0.00000 0.05519 0.05494 -0.61499 D141 1.01209 0.00035 0.00000 0.01655 0.01611 1.02820 D142 0.03050 0.00037 0.00000 0.02601 0.02553 0.05603 D143 -1.98158 -0.00005 0.00000 0.03696 0.03714 -1.94444 D144 -2.96316 -0.00003 0.00000 0.04642 0.04656 -2.91660 D145 0.11429 0.00099 0.00000 0.07169 0.07293 0.18722 D146 -0.86729 0.00100 0.00000 0.08115 0.08235 -0.78494 D147 -0.58695 -0.00022 0.00000 0.01155 0.01170 -0.57525 D148 -1.56853 -0.00020 0.00000 0.02101 0.02112 -1.54741 D149 2.62979 -0.00022 0.00000 -0.03445 -0.03405 2.59574 D150 -2.87856 -0.00054 0.00000 -0.04161 -0.04156 -2.92011 D151 -0.03647 0.00070 0.00000 0.01627 0.01609 -0.02038 D152 -0.72712 0.00023 0.00000 0.01834 0.01832 -0.70880 D153 2.39689 0.00045 0.00000 0.01101 0.01091 2.40780 D154 0.78713 0.00061 0.00000 -0.01230 -0.01227 0.77486 D155 0.09648 0.00015 0.00000 -0.01023 -0.01004 0.08644 D156 -3.06270 0.00036 0.00000 -0.01755 -0.01745 -3.08015 D157 -1.02165 0.00020 0.00000 -0.01301 -0.01270 -1.03436 D158 3.13431 0.00006 0.00000 -0.00532 -0.00525 3.12906 D159 -3.04309 -0.00043 0.00000 -0.00959 -0.00937 -3.05246 D160 1.11288 -0.00057 0.00000 -0.00191 -0.00192 1.11096 D161 1.11130 -0.00052 0.00000 -0.01436 -0.01411 1.09719 D162 -1.01592 -0.00066 0.00000 -0.00667 -0.00666 -1.02258 D163 0.83695 -0.00034 0.00000 -0.01476 -0.01440 0.82256 D164 2.96508 -0.00013 0.00000 -0.02145 -0.02146 2.94362 D165 2.78780 -0.00026 0.00000 -0.00728 -0.00525 2.78255 D166 -1.36726 -0.00004 0.00000 -0.01398 -0.01231 -1.37957 D167 -1.24171 0.00028 0.00000 0.00570 0.00617 -1.23554 D168 0.88641 0.00049 0.00000 -0.00100 -0.00089 0.88552 D169 -2.14144 -0.00084 0.00000 -0.03481 -0.03444 -2.17588 D170 0.81679 -0.00032 0.00000 -0.05982 -0.05978 0.75701 D171 1.83523 0.00075 0.00000 0.00478 0.00448 1.83972 D172 -1.28487 0.00049 0.00000 0.01362 0.01338 -1.27149 D173 1.85310 0.00070 0.00000 -0.00614 -0.00618 1.84692 D174 -2.30382 0.00038 0.00000 -0.00915 -0.00915 -2.31297 D175 -0.23554 0.00107 0.00000 -0.00919 -0.00909 -0.24463 Item Value Threshold Converged? Maximum Force 0.011282 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.106635 0.001800 NO RMS Displacement 0.015058 0.001200 NO Predicted change in Energy= 1.185171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550267 0.811874 2.544725 2 6 0 -0.836856 2.140746 2.612630 3 6 0 0.515580 2.044042 2.532870 4 6 0 1.006371 0.596163 2.368869 5 6 0 0.398431 0.183058 1.069442 6 6 0 -1.136448 0.198497 1.181109 7 6 0 -0.998251 -0.095816 3.665557 8 6 0 0.529394 -0.057113 3.679412 9 6 0 0.704287 1.357616 0.117488 10 8 0 -0.475074 1.845854 -0.454162 11 6 0 -1.568474 1.157043 0.078214 12 8 0 -2.660410 1.439383 -0.385118 13 1 0 -1.624203 -0.795836 1.077983 14 1 0 0.832960 -0.780360 0.718041 15 8 0 1.706840 2.036193 -0.076446 16 1 0 -2.661113 0.899585 2.581562 17 1 0 -1.367089 -1.143709 3.518138 18 1 0 0.946962 -1.092347 3.789204 19 1 0 2.124318 0.563805 2.296490 20 1 0 1.233163 2.868438 2.529516 21 1 0 -1.409218 3.071742 2.693512 22 1 0 -1.397943 0.264117 4.645248 23 1 0 0.896296 0.548287 4.545582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509790 0.000000 3 C 2.405431 1.358233 0.000000 4 C 2.571741 2.417155 1.537571 0.000000 5 C 2.523746 2.782069 2.370360 1.492902 0.000000 6 C 1.551427 2.431325 2.821788 2.482052 1.539013 7 C 1.544308 2.477279 2.855461 2.485708 2.961133 8 C 2.523420 2.799151 2.393659 1.540065 2.624267 9 C 3.357428 3.035481 2.518106 2.395784 1.542515 10 O 3.349399 3.102106 3.153258 3.424311 2.418527 11 C 2.490612 2.815352 3.339968 3.491634 2.408297 12 O 3.195335 3.578234 4.355133 4.662697 3.612563 13 H 2.177506 3.405668 3.841910 3.244066 2.247077 14 H 3.398787 3.861426 3.372177 2.156413 1.113764 15 O 4.356401 3.703032 2.868395 2.922996 2.541476 16 H 1.114912 2.206663 3.376912 3.686155 3.487224 17 H 2.192121 3.448005 3.831051 3.159317 3.297496 18 H 3.378009 3.875464 3.406083 2.207249 3.053629 19 H 3.691304 3.369753 2.198866 1.120755 2.151581 20 H 3.460805 2.195774 1.092962 2.289209 3.168574 21 H 2.269148 1.095853 2.187881 3.474040 3.774877 22 H 2.176107 2.822781 3.360334 3.327594 4.002489 23 H 3.171526 3.045660 2.536383 2.180021 3.530554 6 7 8 9 10 6 C 0.000000 7 C 2.505634 0.000000 8 C 3.013617 1.528198 0.000000 9 C 2.421394 4.195223 3.836581 0.000000 10 O 2.413568 4.584308 4.660116 1.398589 0.000000 11 C 1.523757 3.842374 4.340951 2.281932 1.397644 12 O 2.513032 4.639782 5.379104 3.403011 2.223888 13 H 1.112312 2.752705 3.457041 3.313876 3.262896 14 H 2.247478 3.536918 3.063488 2.224446 3.159432 15 O 3.611489 5.085820 4.458114 1.226046 2.222532 16 H 2.185726 2.220580 3.507119 4.196114 3.858732 17 H 2.704887 1.120649 2.191654 4.702302 5.050974 18 H 3.578971 2.189114 1.121663 4.420713 5.353631 19 H 3.465561 3.472734 2.200408 2.719315 3.995820 20 H 3.815998 3.880284 3.221243 2.894852 3.586933 21 H 3.258420 3.338740 3.810506 3.747136 3.504751 22 H 3.474614 1.117631 2.179600 5.110354 5.418262 23 H 3.946400 2.186006 1.118649 4.505541 5.344322 11 12 13 14 15 11 C 0.000000 12 O 1.219310 0.000000 13 H 2.194625 2.865414 0.000000 14 H 3.151157 4.283439 2.483434 0.000000 15 O 3.394776 4.418634 4.522051 3.054152 0.000000 16 H 2.743519 3.015390 2.492065 4.301566 5.237929 17 H 4.143319 4.855971 2.478201 3.579494 5.699285 18 H 5.015837 6.070236 3.748270 3.089073 5.030748 19 H 4.348493 5.554393 4.169507 2.442517 2.823657 20 H 4.097185 5.069241 4.868100 4.093328 2.776335 21 H 3.245184 3.702437 4.196941 4.875299 4.295911 22 H 4.656630 5.317863 3.728281 4.635819 5.922358 23 H 5.138390 6.144592 4.492641 4.052084 4.922803 16 17 18 19 20 16 H 0.000000 17 H 2.593593 0.000000 18 H 4.294694 2.330439 0.000000 19 H 4.805659 4.074058 2.521349 0.000000 20 H 4.363998 4.882214 4.166119 2.481892 0.000000 21 H 2.509589 4.295557 4.908336 4.351235 2.655261 22 H 2.501643 1.803692 2.841019 4.244149 4.263981 23 H 4.078718 3.006892 1.807306 2.562556 3.092104 21 22 23 21 H 0.000000 22 H 3.419380 0.000000 23 H 3.887593 2.313918 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 0.857188 -1.341407 0.318608 2 6 0 0.611092 -0.411315 1.482152 3 6 0 0.786423 0.902031 1.183525 4 6 0 1.175743 1.138094 -0.285089 5 6 0 -0.003644 0.609011 -1.031997 6 6 0 -0.152727 -0.900809 -0.773578 7 6 0 2.283157 -1.086244 -0.216548 8 6 0 2.530940 0.412769 -0.380727 9 6 0 -1.218460 1.222560 -0.305959 10 8 0 -2.099123 0.219226 0.110942 11 6 0 -1.558795 -1.031411 -0.201083 12 8 0 -2.258346 -1.998107 0.049609 13 1 0 -0.009971 -1.546094 -1.668266 14 1 0 0.046700 0.897709 -2.106515 15 8 0 -1.454259 2.346105 0.124430 16 1 0 0.683759 -2.415564 0.561789 17 1 0 2.420935 -1.620171 -1.192147 18 1 0 3.032060 0.622280 -1.362109 19 1 0 1.299441 2.233013 -0.489887 20 1 0 0.635796 1.752788 1.852921 21 1 0 0.296261 -0.811506 2.452524 22 1 0 3.017985 -1.517467 0.506760 23 1 0 3.205352 0.787550 0.429262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3393948 0.9412734 0.6898164 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 477.8808302880 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=895364. SCF Done: E(RAM1) = -0.138030515874 A.U. after 12 cycles Convg = 0.6604D-08 -V/T = 0.9971 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 0.012144318 -0.000343435 -0.000902358 2 6 0.015170117 -0.002714737 0.005981794 3 6 -0.015278025 -0.000133808 0.005874469 4 6 0.016462454 0.037278308 0.044701233 5 6 -0.002806868 -0.006689795 -0.016860394 6 6 -0.007939722 0.005953446 -0.002130688 7 6 -0.002916731 0.004254432 -0.003967259 8 6 -0.008017360 -0.014395622 -0.018796406 9 6 0.000353503 0.004889236 -0.000177872 10 8 0.000959053 -0.006184473 -0.003759593 11 6 0.001171326 -0.004881287 0.002175170 12 8 -0.000227105 0.000244749 -0.000964840 13 1 0.002039531 -0.003029136 -0.003983959 14 1 -0.003580340 -0.001315641 -0.004838157 15 8 -0.008093501 -0.013738040 -0.005978842 16 1 -0.000446515 0.000948840 0.002773603 17 1 0.000611954 0.001362208 -0.001121399 18 1 -0.000855575 0.002167655 -0.001542036 19 1 0.000365933 -0.001364431 0.001177297 20 1 -0.000781698 -0.000991911 0.001328820 21 1 0.001072173 -0.002207513 0.001026936 22 1 -0.000540761 0.000462165 0.000912166 23 1 0.001133839 0.000428789 -0.000927685 ------------------------------------------------------------------- Cartesian Forces: Max 0.044701233 RMS 0.009292887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013053873 RMS 0.001687022 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 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 --- -0.00136 0.00026 0.00903 0.02055 0.02356 Eigenvalues --- 0.02686 0.02732 0.02917 0.03049 0.03192 Eigenvalues --- 0.03552 0.03614 0.03750 0.03848 0.04055 Eigenvalues --- 0.04144 0.04181 0.04582 0.04828 0.04949 Eigenvalues --- 0.05008 0.05139 0.05614 0.06109 0.06267 Eigenvalues --- 0.06539 0.06923 0.07051 0.07421 0.07833 Eigenvalues --- 0.08152 0.08345 0.08755 0.09178 0.09602 Eigenvalues --- 0.10688 0.11190 0.12159 0.13775 0.14199 Eigenvalues --- 0.16466 0.18665 0.19982 0.21440 0.23880 Eigenvalues --- 0.24798 0.24932 0.26237 0.26900 0.27306 Eigenvalues --- 0.29275 0.31679 0.33711 0.33733 0.34280 Eigenvalues --- 0.34823 0.37056 0.37231 0.37338 0.40884 Eigenvalues --- 0.65959 0.80641 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D106 D95 D97 D96 R40 1 0.41769 -0.38539 -0.38482 -0.38123 0.17330 R39 R8 R13 R14 D25 1 0.13644 0.13575 0.12709 0.11730 0.10428 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01095 0.00616 0.00449 -0.00136 2 R2 0.00505 -0.00366 0.00239 0.00026 3 R3 -0.00987 0.01461 -0.00133 0.00903 4 R4 -0.01980 0.01869 0.00312 0.02055 5 R5 0.00071 0.04461 -0.00108 0.02356 6 R6 0.00063 0.00920 -0.00030 0.02686 7 R7 0.01304 0.02636 -0.00047 0.02732 8 R8 0.03393 0.13575 0.00049 0.02917 9 R9 0.01205 0.09167 0.00036 0.03049 10 R10 -0.00016 0.00317 -0.00121 0.03192 11 R11 0.01450 0.00558 0.00106 0.03552 12 R12 0.01150 0.07053 -0.00063 0.03614 13 R13 0.03590 0.12709 0.00011 0.03750 14 R14 0.01570 0.11730 -0.00011 0.03848 15 R15 -0.00188 0.00184 0.00102 0.04055 16 R16 0.02217 0.01616 -0.00069 0.04144 17 R17 -0.00304 0.04782 0.00274 0.04181 18 R18 0.00526 0.04809 -0.00081 0.04582 19 R19 0.01285 0.07974 0.00056 0.04828 20 R20 0.01545 0.08464 -0.00107 0.04949 21 R21 -0.00039 -0.00009 0.00043 0.05008 22 R22 0.13871 0.02837 -0.00185 0.05139 23 R23 -0.14145 -0.01032 0.00267 0.05614 24 R24 -0.00574 0.00285 0.00319 0.06109 25 R25 -0.15292 -0.01623 0.00069 0.06267 26 R26 -0.00787 0.00771 -0.00399 0.06539 27 R27 -0.00665 0.00917 -0.00175 0.06923 28 R28 0.00211 0.00197 -0.00096 0.07051 29 R29 -0.00308 -0.00261 0.00045 0.07421 30 R30 0.30928 0.00083 -0.00102 0.07833 31 R31 0.00215 0.00211 0.00155 0.08152 32 R32 0.04375 0.00483 -0.00300 0.08345 33 R33 0.00251 0.00197 -0.00459 0.08755 34 R34 -0.00734 -0.00195 0.00215 0.09178 35 R35 0.01549 0.08652 0.00628 0.09602 36 R36 0.01721 0.10415 -0.00520 0.10688 37 R37 0.00594 0.00031 0.00346 0.11190 38 R38 0.00011 0.00154 0.00070 0.12159 39 R39 0.03082 0.13644 0.00211 0.13775 40 R40 0.02737 0.17330 0.00566 0.14199 41 R41 -0.05301 0.02230 -0.00255 0.16466 42 A1 -0.01179 0.01221 -0.00136 0.18665 43 A2 0.03556 0.01068 0.00051 0.19982 44 A3 -0.01418 0.00250 -0.00066 0.21440 45 A4 -0.01063 -0.01955 -0.00089 0.23880 46 A5 -0.00825 -0.00961 -0.00400 0.24798 47 A6 -0.02248 0.02658 -0.00143 0.24932 48 A7 -0.05501 -0.01792 -0.00695 0.26237 49 A8 -0.01645 -0.02136 0.00559 0.26900 50 A9 0.01550 -0.01816 0.00216 0.27306 51 A10 -0.04143 -0.01648 -0.01113 0.29275 52 A11 -0.00090 0.01601 0.00593 0.31679 53 A12 -0.00919 0.04178 -0.00057 0.33711 54 A13 -0.00917 0.00437 0.00221 0.33733 55 A14 -0.01342 -0.03139 0.00253 0.34280 56 A15 -0.00100 -0.01028 -0.00730 0.34823 57 A16 -0.00128 -0.00624 -0.01065 0.37056 58 A17 0.01010 0.00577 0.00128 0.37231 59 A18 0.00765 0.02579 -0.00120 0.37338 60 A19 0.00352 0.01600 -0.00070 0.40884 61 A20 0.00300 -0.00044 -0.00577 0.65959 62 A21 -0.00233 -0.00387 -0.01152 0.80641 63 A22 -0.00773 -0.01340 -0.00344 1.00353 64 A23 -0.00339 -0.00118 0.000001000.00000 65 A24 -0.00654 -0.01634 0.000001000.00000 66 A25 0.00032 0.00243 0.000001000.00000 67 A26 -0.00635 -0.01908 0.000001000.00000 68 A27 0.00539 0.02342 0.000001000.00000 69 A28 -0.02238 -0.00230 0.000001000.00000 70 A29 0.02656 -0.01174 0.000001000.00000 71 A30 -0.02522 -0.01964 0.000001000.00000 72 A31 -0.00482 0.00423 0.000001000.00000 73 A32 0.03016 -0.01514 0.000001000.00000 74 A33 -0.05649 -0.02608 0.000001000.00000 75 A34 -0.02378 0.01503 0.000001000.00000 76 A35 -0.01087 -0.03331 0.000001000.00000 77 A36 0.01392 -0.00092 0.000001000.00000 78 A37 0.01744 -0.01316 0.000001000.00000 79 A38 -0.00485 0.00789 0.000001000.00000 80 A39 -0.03818 -0.02666 0.000001000.00000 81 A40 -0.04502 -0.02915 0.000001000.00000 82 A41 -0.01071 0.02896 0.000001000.00000 83 A42 -0.02875 0.00543 0.000001000.00000 84 A43 -0.02259 -0.01095 0.000001000.00000 85 A44 0.00267 -0.03909 0.000001000.00000 86 A45 -0.00329 -0.02465 0.000001000.00000 87 A46 -0.02318 -0.00221 0.000001000.00000 88 A47 -0.00130 0.00517 0.000001000.00000 89 A48 -0.00904 -0.03051 0.000001000.00000 90 A49 -0.02198 -0.02115 0.000001000.00000 91 A50 0.02438 -0.01425 0.000001000.00000 92 A51 -0.04688 -0.00491 0.000001000.00000 93 A52 -0.02964 0.00807 0.000001000.00000 94 A53 -0.07943 -0.02759 0.000001000.00000 95 A54 0.12266 -0.00700 0.000001000.00000 96 A55 -0.07637 0.01246 0.000001000.00000 97 A56 0.00207 0.00653 0.000001000.00000 98 A57 0.14242 0.01723 0.000001000.00000 99 A58 0.00763 0.01427 0.000001000.00000 100 A59 -0.02407 0.01298 0.000001000.00000 101 A60 0.08462 0.00330 0.000001000.00000 102 A61 -0.21064 0.00209 0.000001000.00000 103 A62 -0.06676 -0.00514 0.000001000.00000 104 A63 0.01427 -0.00560 0.000001000.00000 105 A64 0.00406 -0.01459 0.000001000.00000 106 A65 -0.00129 -0.01252 0.000001000.00000 107 A66 0.00899 0.01698 0.000001000.00000 108 A67 0.00013 -0.01451 0.000001000.00000 109 A68 0.01685 0.00458 0.000001000.00000 110 A69 -0.00653 0.01061 0.000001000.00000 111 A70 -0.01196 -0.01276 0.000001000.00000 112 A71 -0.00128 -0.02312 0.000001000.00000 113 A72 -0.00640 -0.00773 0.000001000.00000 114 A73 0.00822 0.01207 0.000001000.00000 115 A74 0.01243 0.03236 0.000001000.00000 116 A75 -0.00205 -0.01385 0.000001000.00000 117 A76 -0.00693 -0.01996 0.000001000.00000 118 A77 -0.00766 -0.01213 0.000001000.00000 119 A78 -0.00293 0.00254 0.000001000.00000 120 A79 0.00742 0.01323 0.000001000.00000 121 A80 0.00883 0.00688 0.000001000.00000 122 A81 -0.00412 -0.01844 0.000001000.00000 123 A82 0.00969 0.01198 0.000001000.00000 124 A83 0.00781 -0.00117 0.000001000.00000 125 A84 -0.00420 0.00383 0.000001000.00000 126 A85 -0.00325 -0.00220 0.000001000.00000 127 A86 -0.00240 -0.01753 0.000001000.00000 128 A87 -0.00090 -0.01808 0.000001000.00000 129 A88 -0.00444 -0.02476 0.000001000.00000 130 A89 0.05717 0.02481 0.000001000.00000 131 A90 -0.00160 0.04656 0.000001000.00000 132 A91 0.05830 0.02039 0.000001000.00000 133 A92 0.00148 0.02966 0.000001000.00000 134 A93 0.20364 -0.00784 0.000001000.00000 135 D1 -0.04355 0.01717 0.000001000.00000 136 D2 -0.04741 0.00040 0.000001000.00000 137 D3 -0.04640 0.01155 0.000001000.00000 138 D4 -0.04261 0.01708 0.000001000.00000 139 D5 -0.04647 0.00031 0.000001000.00000 140 D6 -0.04545 0.01146 0.000001000.00000 141 D7 -0.04798 0.03647 0.000001000.00000 142 D8 -0.05184 0.01970 0.000001000.00000 143 D9 -0.05082 0.03085 0.000001000.00000 144 D10 -0.00250 -0.01248 0.000001000.00000 145 D11 -0.00636 -0.02924 0.000001000.00000 146 D12 -0.00534 -0.01810 0.000001000.00000 147 D13 0.03233 -0.00924 0.000001000.00000 148 D14 0.00111 -0.02310 0.000001000.00000 149 D15 0.00086 -0.01112 0.000001000.00000 150 D16 0.05902 0.02696 0.000001000.00000 151 D17 -0.07956 0.04839 0.000001000.00000 152 D18 -0.03876 0.03867 0.000001000.00000 153 D19 -0.00683 0.02760 0.000001000.00000 154 D20 0.05890 0.04169 0.000001000.00000 155 D21 -0.07968 0.06312 0.000001000.00000 156 D22 -0.03888 0.05340 0.000001000.00000 157 D23 -0.00695 0.04234 0.000001000.00000 158 D24 0.08683 0.08285 0.000001000.00000 159 D25 -0.05175 0.10428 0.000001000.00000 160 D26 -0.01095 0.09456 0.000001000.00000 161 D27 0.02098 0.08350 0.000001000.00000 162 D28 0.05028 0.02253 0.000001000.00000 163 D29 -0.08830 0.04396 0.000001000.00000 164 D30 -0.04750 0.03424 0.000001000.00000 165 D31 -0.01557 0.02317 0.000001000.00000 166 D32 0.03502 0.05718 0.000001000.00000 167 D33 -0.10356 0.07861 0.000001000.00000 168 D34 -0.06276 0.06889 0.000001000.00000 169 D35 -0.03084 0.05783 0.000001000.00000 170 D36 -0.03496 -0.04094 0.000001000.00000 171 D37 -0.05044 -0.06315 0.000001000.00000 172 D38 -0.00982 0.02882 0.000001000.00000 173 D39 -0.02530 0.00661 0.000001000.00000 174 D40 -0.00001 -0.01114 0.000001000.00000 175 D41 -0.01549 -0.03335 0.000001000.00000 176 D42 -0.00369 -0.02146 0.000001000.00000 177 D43 -0.00749 -0.02687 0.000001000.00000 178 D44 -0.00624 -0.03465 0.000001000.00000 179 D45 -0.00526 -0.00264 0.000001000.00000 180 D46 0.00855 0.00388 0.000001000.00000 181 D47 0.00475 -0.00152 0.000001000.00000 182 D48 0.00599 -0.00930 0.000001000.00000 183 D49 0.00698 0.02271 0.000001000.00000 184 D50 -0.00045 -0.01521 0.000001000.00000 185 D51 -0.00425 -0.02061 0.000001000.00000 186 D52 -0.00301 -0.02839 0.000001000.00000 187 D53 -0.00202 0.00361 0.000001000.00000 188 D54 -0.00165 -0.02423 0.000001000.00000 189 D55 0.00189 -0.00816 0.000001000.00000 190 D56 0.00247 0.00271 0.000001000.00000 191 D57 -0.00683 -0.00185 0.000001000.00000 192 D58 0.01474 0.01336 0.000001000.00000 193 D59 0.00544 0.00881 0.000001000.00000 194 D60 0.04477 0.00437 0.000001000.00000 195 D61 0.00936 0.02716 0.000001000.00000 196 D62 0.04234 -0.01158 0.000001000.00000 197 D63 0.00280 0.02250 0.000001000.00000 198 D64 0.04881 0.00494 0.000001000.00000 199 D65 0.01340 0.02773 0.000001000.00000 200 D66 0.04639 -0.01101 0.000001000.00000 201 D67 0.00684 0.02307 0.000001000.00000 202 D68 0.04634 -0.01291 0.000001000.00000 203 D69 0.01094 0.00988 0.000001000.00000 204 D70 0.04392 -0.02886 0.000001000.00000 205 D71 0.00437 0.00522 0.000001000.00000 206 D72 -0.02275 -0.00266 0.000001000.00000 207 D73 -0.00403 0.00337 0.000001000.00000 208 D74 0.00491 0.01685 0.000001000.00000 209 D75 0.00926 0.02056 0.000001000.00000 210 D76 0.00395 0.01694 0.000001000.00000 211 D77 -0.00555 -0.00206 0.000001000.00000 212 D78 0.00431 0.00494 0.000001000.00000 213 D79 -0.02135 0.00272 0.000001000.00000 214 D80 0.01044 -0.02090 0.000001000.00000 215 D81 -0.00581 -0.00377 0.000001000.00000 216 D82 0.00692 -0.00775 0.000001000.00000 217 D83 0.01464 0.02118 0.000001000.00000 218 D84 -0.03121 0.02533 0.000001000.00000 219 D85 -0.09444 0.02174 0.000001000.00000 220 D86 0.00937 0.03955 0.000001000.00000 221 D87 -0.03648 0.04370 0.000001000.00000 222 D88 -0.09971 0.04012 0.000001000.00000 223 D89 -0.04018 0.01907 0.000001000.00000 224 D90 -0.08602 0.02322 0.000001000.00000 225 D91 -0.14926 0.01964 0.000001000.00000 226 D92 0.01279 0.05985 0.000001000.00000 227 D93 -0.03306 0.06400 0.000001000.00000 228 D94 -0.09629 0.06042 0.000001000.00000 229 D95 -0.24834 -0.38539 0.000001000.00000 230 D96 -0.29419 -0.38123 0.000001000.00000 231 D97 -0.35742 -0.38482 0.000001000.00000 232 D98 0.02121 0.02323 0.000001000.00000 233 D99 -0.02464 0.02738 0.000001000.00000 234 D100 -0.08787 0.02380 0.000001000.00000 235 D101 0.05117 -0.02062 0.000001000.00000 236 D102 0.06231 0.00161 0.000001000.00000 237 D103 0.01311 -0.04142 0.000001000.00000 238 D104 0.02425 -0.01920 0.000001000.00000 239 D105 0.00590 0.00181 0.000001000.00000 240 D106 0.26740 0.41769 0.000001000.00000 241 D107 0.00858 -0.01425 0.000001000.00000 242 D108 -0.00215 0.00114 0.000001000.00000 243 D109 0.05395 0.02618 0.000001000.00000 244 D110 0.02036 -0.01431 0.000001000.00000 245 D111 -0.04482 -0.02392 0.000001000.00000 246 D112 0.01128 0.00112 0.000001000.00000 247 D113 -0.02230 -0.03938 0.000001000.00000 248 D114 -0.02614 0.03805 0.000001000.00000 249 D115 0.02996 0.06309 0.000001000.00000 250 D116 -0.00362 0.02260 0.000001000.00000 251 D117 -0.00605 0.01229 0.000001000.00000 252 D118 -0.01399 -0.01563 0.000001000.00000 253 D119 0.01032 0.02977 0.000001000.00000 254 D120 -0.01028 0.00584 0.000001000.00000 255 D121 -0.00059 0.01060 0.000001000.00000 256 D122 -0.02001 -0.05774 0.000001000.00000 257 D123 -0.02795 -0.08566 0.000001000.00000 258 D124 -0.00364 -0.04026 0.000001000.00000 259 D125 -0.02423 -0.06419 0.000001000.00000 260 D126 -0.01454 -0.05943 0.000001000.00000 261 D127 0.00064 -0.00452 0.000001000.00000 262 D128 0.00383 0.01479 0.000001000.00000 263 D129 -0.01129 -0.00523 0.000001000.00000 264 D130 0.02498 0.04128 0.000001000.00000 265 D131 0.02818 0.06060 0.000001000.00000 266 D132 0.01305 0.04057 0.000001000.00000 267 D133 -0.04870 -0.03828 0.000001000.00000 268 D134 -0.09632 -0.04752 0.000001000.00000 269 D135 -0.00916 -0.05879 0.000001000.00000 270 D136 -0.05677 -0.06803 0.000001000.00000 271 D137 0.02135 -0.04722 0.000001000.00000 272 D138 -0.02626 -0.05646 0.000001000.00000 273 D139 0.01142 0.01358 0.000001000.00000 274 D140 0.02246 0.04096 0.000001000.00000 275 D141 0.01309 0.00010 0.000001000.00000 276 D142 0.02413 0.02747 0.000001000.00000 277 D143 -0.00598 -0.03879 0.000001000.00000 278 D144 0.00506 -0.01141 0.000001000.00000 279 D145 0.01515 0.03302 0.000001000.00000 280 D146 0.02619 0.06040 0.000001000.00000 281 D147 0.00398 0.01197 0.000001000.00000 282 D148 0.01501 0.03935 0.000001000.00000 283 D149 0.00517 0.01730 0.000001000.00000 284 D150 -0.00925 -0.01280 0.000001000.00000 285 D151 -0.00482 -0.00762 0.000001000.00000 286 D152 0.00352 0.00220 0.000001000.00000 287 D153 0.01591 0.01879 0.000001000.00000 288 D154 -0.01702 -0.03544 0.000001000.00000 289 D155 -0.00867 -0.02562 0.000001000.00000 290 D156 0.00372 -0.00903 0.000001000.00000 291 D157 0.01527 -0.02475 0.000001000.00000 292 D158 0.00633 -0.02879 0.000001000.00000 293 D159 -0.01595 -0.03861 0.000001000.00000 294 D160 -0.02489 -0.04266 0.000001000.00000 295 D161 -0.01620 -0.02663 0.000001000.00000 296 D162 -0.02514 -0.03068 0.000001000.00000 297 D163 -0.03123 0.00438 0.000001000.00000 298 D164 -0.00164 0.01456 0.000001000.00000 299 D165 0.00056 -0.01924 0.000001000.00000 300 D166 0.03015 -0.00906 0.000001000.00000 301 D167 -0.00297 -0.00609 0.000001000.00000 302 D168 0.02662 0.00410 0.000001000.00000 303 D169 0.00453 -0.02686 0.000001000.00000 304 D170 0.02884 0.01854 0.000001000.00000 305 D171 0.00206 0.02361 0.000001000.00000 306 D172 -0.01307 0.00359 0.000001000.00000 307 D173 -0.20040 -0.03239 0.000001000.00000 308 D174 -0.16085 -0.05290 0.000001000.00000 309 D175 -0.13034 -0.04134 0.000001000.00000 RFO step: Lambda0=3.863636201D-03 Lambda=-5.54023259D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01317561 RMS(Int)= 0.02805938 Iteration 2 RMS(Cart)= 0.00417607 RMS(Int)= 0.00499367 Iteration 3 RMS(Cart)= 0.00056327 RMS(Int)= 0.00200480 Iteration 4 RMS(Cart)= 0.00003000 RMS(Int)= 0.00200379 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00200378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85309 -0.00257 0.00000 -0.01392 -0.01118 2.84191 R2 2.93177 0.00095 0.00000 0.00817 0.00784 2.93962 R3 2.91832 -0.00637 0.00000 -0.01547 -0.01989 2.89843 R4 4.70657 -0.00112 0.00000 0.00071 -0.00059 4.70598 R5 4.11489 0.00296 0.00000 0.00969 0.00917 4.12406 R6 2.10688 0.00061 0.00000 -0.00400 -0.00400 2.10288 R7 2.56669 -0.01305 0.00000 -0.05612 -0.05207 2.51462 R8 5.86213 0.00090 0.00000 -0.00896 -0.01021 5.85193 R9 5.32024 0.00340 0.00000 -0.00288 -0.00295 5.31729 R10 2.07086 -0.00236 0.00000 -0.00881 -0.00881 2.06205 R11 2.90559 -0.00416 0.00000 -0.02029 -0.01939 2.88619 R12 4.75853 0.00218 0.00000 -0.01121 -0.01164 4.74689 R13 5.95879 0.00112 0.00000 -0.00893 -0.00783 5.95096 R14 5.42048 0.00109 0.00000 -0.07797 -0.08068 5.33980 R15 2.06540 -0.00096 0.00000 -0.00793 -0.00884 2.05656 R16 2.82118 0.00796 0.00000 0.05654 0.05869 2.87986 R17 2.91030 -0.01201 0.00000 -0.07678 -0.07447 2.83583 R18 4.52737 0.00182 0.00000 -0.02585 -0.02380 4.50357 R19 4.07503 0.00640 0.00000 0.03965 0.04038 4.11541 R20 5.52366 -0.00238 0.00000 -0.09595 -0.09703 5.42663 R21 2.11792 -0.00022 0.00000 0.00120 -0.00101 2.11691 R22 2.90831 -0.00342 0.00000 -0.02009 -0.01576 2.89255 R23 2.91493 -0.00367 0.00000 -0.00867 -0.00872 2.90621 R24 2.10471 -0.00198 0.00000 -0.00631 -0.00610 2.09861 R25 2.87948 -0.00547 0.00000 -0.00480 -0.00500 2.87448 R26 2.10197 -0.00002 0.00000 -0.00045 0.00008 2.10205 R27 2.88788 -0.00141 0.00000 -0.00314 -0.00600 2.88188 R28 2.11772 -0.00133 0.00000 -0.00625 -0.00625 2.11147 R29 2.11202 0.00254 0.00000 0.00173 0.00269 2.11471 R30 4.13095 -0.00062 0.00000 0.00069 -0.00227 4.12868 R31 2.11964 -0.00247 0.00000 -0.01041 -0.01041 2.10922 R32 2.11394 -0.00021 0.00000 -0.01073 -0.00904 2.10490 R33 2.64295 -0.00281 0.00000 -0.00267 -0.00487 2.63808 R34 2.31689 -0.00328 0.00000 -0.00044 -0.01135 2.30554 R35 5.13876 0.00190 0.00000 -0.03402 -0.03218 5.10658 R36 5.47048 0.00059 0.00000 -0.01428 -0.01382 5.45666 R37 2.64116 -0.00104 0.00000 0.00351 0.00041 2.64158 R38 2.30416 0.00063 0.00000 0.00058 0.00058 2.30475 R39 5.33594 -0.00129 0.00000 -0.11580 -0.11105 5.22489 R40 5.24651 0.00155 0.00000 -0.08543 -0.08237 5.16414 R41 4.11225 -0.00190 0.00000 -0.02274 -0.02404 4.08821 A1 1.83535 0.00118 0.00000 0.01581 0.01512 1.85048 A2 1.89208 -0.00255 0.00000 -0.02374 -0.02274 1.86934 A3 2.34088 0.00048 0.00000 0.01408 0.01367 2.35454 A4 1.98239 0.00082 0.00000 0.00447 0.00478 1.98717 A5 1.88620 0.00245 0.00000 0.01709 0.01654 1.90273 A6 1.90277 -0.00102 0.00000 -0.01554 -0.01491 1.88785 A7 2.50282 0.00087 0.00000 0.01284 0.01202 2.51484 A8 1.63790 0.00229 0.00000 0.02464 0.02373 1.66163 A9 1.95887 -0.00063 0.00000 0.00365 0.00299 1.96186 A10 0.97037 -0.00153 0.00000 0.00306 0.00316 0.97353 A11 1.58533 0.00016 0.00000 0.00340 0.00360 1.58893 A12 1.61732 -0.00022 0.00000 -0.01877 -0.01850 1.59882 A13 1.98799 0.00149 0.00000 -0.00167 -0.00080 1.98719 A14 1.49770 -0.00141 0.00000 0.00009 -0.00075 1.49695 A15 2.09934 -0.00090 0.00000 0.00594 0.00537 2.10472 A16 1.75282 0.00135 0.00000 0.00886 0.00908 1.76189 A17 2.19554 -0.00060 0.00000 -0.00390 -0.00432 2.19122 A18 1.78712 0.00001 0.00000 0.00701 0.00680 1.79392 A19 1.80036 -0.00009 0.00000 0.00372 0.00351 1.80387 A20 1.97267 0.00094 0.00000 -0.00325 -0.00240 1.97027 A21 1.72173 0.00040 0.00000 0.00342 0.00162 1.72334 A22 2.05686 0.00015 0.00000 0.01602 0.01181 2.06867 A23 2.21458 0.00015 0.00000 0.00790 0.00739 2.22197 A24 1.51082 -0.00003 0.00000 -0.00476 -0.00413 1.50669 A25 2.09483 -0.00108 0.00000 -0.00451 -0.00488 2.08995 A26 0.75039 -0.00079 0.00000 0.01177 0.00870 0.75909 A27 1.82427 -0.00034 0.00000 0.00326 0.00351 1.82778 A28 1.79612 -0.00030 0.00000 0.01502 0.01351 1.80963 A29 1.78218 -0.00035 0.00000 0.00949 0.00880 1.79099 A30 2.28775 -0.00168 0.00000 0.00734 0.00607 2.29382 A31 1.93101 0.00156 0.00000 0.00610 0.00667 1.93768 A32 2.09115 0.00142 0.00000 0.02649 0.01946 2.11060 A33 1.05382 -0.00157 0.00000 0.01966 0.01655 1.07037 A34 1.91984 -0.00079 0.00000 -0.00986 -0.00997 1.90987 A35 2.68022 0.00073 0.00000 0.04469 0.03584 2.71606 A36 1.93453 0.00148 0.00000 0.01528 0.01110 1.94563 A37 3.04253 0.00116 0.00000 0.03263 0.01883 3.06136 A38 1.93012 -0.00123 0.00000 -0.04069 -0.03305 1.89708 A39 1.01613 -0.00218 0.00000 -0.00010 -0.00056 1.01557 A40 1.25909 -0.00229 0.00000 0.00732 0.00550 1.26459 A41 1.58314 0.00015 0.00000 -0.01294 -0.01289 1.57026 A42 1.91792 -0.00129 0.00000 -0.01686 -0.01528 1.90264 A43 1.80790 0.00075 0.00000 0.01680 0.01403 1.82193 A44 2.00498 0.00035 0.00000 0.02459 0.02476 2.02974 A45 1.96773 0.00018 0.00000 0.01002 0.01006 1.97780 A46 1.91108 -0.00195 0.00000 -0.01356 -0.01287 1.89821 A47 1.80962 0.00002 0.00000 -0.00997 -0.01001 1.79961 A48 2.00604 -0.00056 0.00000 0.00668 0.00724 2.01328 A49 1.95079 -0.00048 0.00000 0.01490 0.01442 1.96520 A50 1.92732 -0.00063 0.00000 0.01513 0.01377 1.94109 A51 1.91398 -0.00058 0.00000 -0.00581 -0.00574 1.90823 A52 1.89556 0.00126 0.00000 -0.00740 -0.00610 1.88946 A53 2.01395 -0.00063 0.00000 0.01496 0.01426 2.02821 A54 1.93252 0.00078 0.00000 -0.00454 -0.00433 1.92819 A55 1.91919 -0.00075 0.00000 -0.00487 -0.00452 1.91467 A56 1.87418 -0.00004 0.00000 0.00709 0.00663 1.88080 A57 2.23156 0.00100 0.00000 -0.00816 -0.00751 2.22405 A58 1.43252 -0.00057 0.00000 -0.00121 -0.00188 1.43064 A59 1.88875 0.00009 0.00000 -0.03019 -0.02418 1.86457 A60 1.93853 -0.00051 0.00000 -0.00369 -0.00488 1.93365 A61 1.90472 -0.00111 0.00000 -0.00181 -0.00472 1.90001 A62 1.92800 0.00063 0.00000 0.01279 0.01051 1.93851 A63 1.87716 0.00032 0.00000 0.01494 0.01586 1.89302 A64 1.16009 0.00050 0.00000 0.02308 0.02333 1.18342 A65 0.86333 -0.00075 0.00000 0.00271 0.00251 0.86584 A66 2.21602 -0.00008 0.00000 -0.00137 0.00064 2.21666 A67 0.87610 -0.00151 0.00000 -0.00358 -0.00385 0.87225 A68 1.92929 -0.00106 0.00000 -0.01413 -0.01249 1.91680 A69 2.32020 0.00003 0.00000 -0.01698 -0.01466 2.30554 A70 0.91062 0.00134 0.00000 0.02204 0.02156 0.93218 A71 1.49013 0.00044 0.00000 0.02325 0.02312 1.51325 A72 2.01714 0.00135 0.00000 0.03075 0.02711 2.04425 A73 2.62554 -0.00020 0.00000 0.00324 0.00459 2.63013 A74 1.88854 0.00061 0.00000 0.00396 0.00494 1.89348 A75 0.91384 -0.00098 0.00000 0.00003 -0.00017 0.91367 A76 1.29475 -0.00191 0.00000 -0.01018 -0.01029 1.28446 A77 1.48662 -0.00079 0.00000 -0.00332 -0.00231 1.48431 A78 1.90917 0.00011 0.00000 0.00112 0.00157 1.91074 A79 2.02618 -0.00118 0.00000 -0.00929 -0.00855 2.01763 A80 1.99869 0.00084 0.00000 0.00274 0.00238 2.00107 A81 1.04089 -0.00063 0.00000 0.00903 0.00926 1.05015 A82 2.08735 0.00111 0.00000 -0.00829 -0.00827 2.07908 A83 1.94327 -0.00012 0.00000 0.00251 0.00274 1.94601 A84 2.31124 0.00014 0.00000 -0.00338 -0.00325 2.30799 A85 2.02832 -0.00003 0.00000 0.00077 0.00042 2.02874 A86 0.79310 -0.00033 0.00000 0.01325 0.01333 0.80642 A87 0.82515 -0.00108 0.00000 0.00870 0.00866 0.83382 A88 0.91818 -0.00078 0.00000 0.01468 0.01422 0.93240 A89 1.81905 -0.00084 0.00000 -0.03585 -0.03501 1.78404 A90 1.93382 0.00069 0.00000 -0.00371 -0.00472 1.92910 A91 1.88793 0.00148 0.00000 -0.00121 -0.00173 1.88620 A92 1.89437 0.00151 0.00000 0.00202 0.00158 1.89595 A93 1.92687 0.00056 0.00000 0.00834 0.00713 1.93400 D1 -1.03393 -0.00135 0.00000 -0.02251 -0.02166 -1.05559 D2 0.30386 -0.00067 0.00000 -0.01620 -0.01533 0.28853 D3 2.08261 -0.00152 0.00000 -0.00774 -0.00760 2.07501 D4 0.98011 0.00088 0.00000 -0.00589 -0.00582 0.97429 D5 2.31789 0.00156 0.00000 0.00043 0.00051 2.31841 D6 -2.18654 0.00071 0.00000 0.00889 0.00824 -2.17829 D7 -1.02547 -0.00009 0.00000 -0.02812 -0.02744 -1.05292 D8 0.31231 0.00058 0.00000 -0.02181 -0.02111 0.29120 D9 2.09107 -0.00027 0.00000 -0.01335 -0.01338 2.07769 D10 -3.11301 -0.00133 0.00000 -0.01626 -0.01596 -3.12897 D11 -1.77523 -0.00065 0.00000 -0.00995 -0.00962 -1.78485 D12 0.00353 -0.00150 0.00000 -0.00149 -0.00189 0.00164 D13 0.92659 -0.00088 0.00000 0.00782 0.00710 0.93369 D14 -1.09151 0.00035 0.00000 0.01946 0.01800 -1.07351 D15 3.05813 0.00023 0.00000 0.01391 0.01336 3.07149 D16 -0.82206 -0.00013 0.00000 -0.01835 -0.01833 -0.84039 D17 -2.95629 -0.00031 0.00000 -0.01874 -0.01809 -2.97439 D18 1.28367 -0.00065 0.00000 -0.01976 -0.01937 1.26430 D19 -0.28594 -0.00037 0.00000 -0.01988 -0.01898 -0.30492 D20 1.15859 0.00120 0.00000 -0.00316 -0.00400 1.15459 D21 -0.97564 0.00103 0.00000 -0.00356 -0.00377 -0.97941 D22 -3.01886 0.00068 0.00000 -0.00457 -0.00504 -3.02391 D23 1.69471 0.00096 0.00000 -0.00469 -0.00466 1.69005 D24 1.07169 0.00076 0.00000 -0.04215 -0.04186 1.02983 D25 -1.06254 0.00059 0.00000 -0.04254 -0.04162 -1.10416 D26 -3.10576 0.00024 0.00000 -0.04356 -0.04290 3.13452 D27 1.60781 0.00052 0.00000 -0.04368 -0.04251 1.56530 D28 1.60861 0.00053 0.00000 0.00088 0.00017 1.60878 D29 -0.52562 0.00035 0.00000 0.00048 0.00040 -0.52522 D30 -2.56885 0.00001 0.00000 -0.00053 -0.00088 -2.56972 D31 2.14473 0.00029 0.00000 -0.00065 -0.00049 2.14424 D32 -3.02587 0.00118 0.00000 -0.00890 -0.00970 -3.03557 D33 1.12309 0.00100 0.00000 -0.00929 -0.00947 1.11362 D34 -0.92014 0.00066 0.00000 -0.01030 -0.01074 -0.93088 D35 -2.48975 0.00093 0.00000 -0.01042 -0.01036 -2.50010 D36 -1.44609 -0.00050 0.00000 0.04556 0.04419 -1.40190 D37 2.39691 -0.00002 0.00000 0.05263 0.05133 2.44824 D38 -2.11295 -0.00089 0.00000 -0.00839 -0.00839 -2.12135 D39 1.73005 -0.00041 0.00000 -0.00131 -0.00125 1.72879 D40 2.55300 -0.00053 0.00000 0.01675 0.01648 2.56948 D41 0.11281 -0.00005 0.00000 0.02383 0.02362 0.13643 D42 0.01580 -0.00134 0.00000 0.00566 0.00488 0.02068 D43 1.22237 -0.00078 0.00000 0.00240 0.00172 1.22409 D44 1.52579 -0.00171 0.00000 0.00043 -0.00131 1.52448 D45 3.10648 -0.00108 0.00000 0.00857 0.00722 3.11370 D46 -1.09710 -0.00041 0.00000 0.00046 0.00019 -1.09691 D47 0.10947 0.00016 0.00000 -0.00280 -0.00297 0.10651 D48 0.41289 -0.00077 0.00000 -0.00477 -0.00600 0.40689 D49 1.99358 -0.00015 0.00000 0.00337 0.00253 1.99612 D50 -3.09912 -0.00115 0.00000 -0.01024 -0.01016 -3.10929 D51 -1.89255 -0.00059 0.00000 -0.01350 -0.01333 -1.90588 D52 -1.58913 -0.00152 0.00000 -0.01546 -0.01636 -1.60549 D53 -0.00844 -0.00089 0.00000 -0.00733 -0.00782 -0.01627 D54 -1.66439 -0.00187 0.00000 0.00440 0.00330 -1.66108 D55 2.52255 -0.00065 0.00000 -0.00201 -0.00235 2.52020 D56 1.34123 0.00077 0.00000 0.00937 0.00975 1.35098 D57 -2.76900 0.00040 0.00000 0.01058 0.01113 -2.75786 D58 -2.65863 0.00069 0.00000 0.01081 0.01079 -2.64784 D59 -0.48567 0.00033 0.00000 0.01201 0.01217 -0.47349 D60 1.08095 0.00075 0.00000 -0.00154 -0.00292 1.07803 D61 -1.09742 -0.00055 0.00000 -0.04129 -0.03456 -1.13199 D62 1.20726 -0.00031 0.00000 0.00567 0.00396 1.21122 D63 3.13117 0.00037 0.00000 -0.00206 -0.00401 3.12716 D64 -0.18450 -0.00004 0.00000 -0.00403 -0.00421 -0.18871 D65 -2.36288 -0.00134 0.00000 -0.04378 -0.03585 -2.39873 D66 -0.05819 -0.00109 0.00000 0.00318 0.00267 -0.05552 D67 1.86572 -0.00041 0.00000 -0.00455 -0.00530 1.86042 D68 -2.01361 0.00047 0.00000 -0.00463 -0.00546 -2.01907 D69 2.09120 -0.00083 0.00000 -0.04438 -0.03710 2.05410 D70 -1.88730 -0.00059 0.00000 0.00258 0.00142 -1.88588 D71 0.03661 0.00009 0.00000 -0.00515 -0.00654 0.03006 D72 -1.43865 0.00078 0.00000 0.01537 0.01367 -1.42497 D73 -2.47692 -0.00061 0.00000 0.00336 0.00262 -2.47430 D74 1.39007 0.00102 0.00000 0.00453 0.00568 1.39575 D75 2.68054 -0.00025 0.00000 0.00037 0.00049 2.68103 D76 -2.79609 -0.00013 0.00000 -0.00114 -0.00020 -2.79629 D77 -2.39579 -0.00076 0.00000 0.00929 0.00841 -2.38738 D78 -2.22728 -0.00120 0.00000 0.00347 0.00201 -2.22527 D79 -1.10516 0.00082 0.00000 0.00413 0.00506 -1.10010 D80 0.85483 0.00085 0.00000 0.03949 0.03607 0.89090 D81 -2.17275 -0.00038 0.00000 0.00030 0.00263 -2.17012 D82 3.11992 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0.00000 -0.03035 -0.03042 -0.19951 D119 2.76380 0.00036 0.00000 -0.02880 -0.02742 2.73638 D120 2.48819 -0.00199 0.00000 -0.02700 -0.02641 2.46178 D121 1.71105 -0.00104 0.00000 -0.01807 -0.01732 1.69373 D122 -2.59424 0.00033 0.00000 0.03200 0.03213 -2.56211 D123 2.00889 -0.00076 0.00000 0.01721 0.01672 2.02561 D124 -1.34140 0.00141 0.00000 0.01876 0.01972 -1.32168 D125 -1.61701 -0.00094 0.00000 0.02056 0.02072 -1.59629 D126 -2.39416 0.00001 0.00000 0.02949 0.02981 -2.36434 D127 -1.48627 0.00092 0.00000 0.00279 0.00305 -1.48322 D128 -0.18829 -0.00027 0.00000 0.00189 0.00222 -0.18606 D129 2.98369 -0.00009 0.00000 0.00598 0.00608 2.98977 D130 2.62626 0.00187 0.00000 -0.00732 -0.00742 2.61884 D131 -2.35894 0.00068 0.00000 -0.00823 -0.00825 -2.36719 D132 0.81304 0.00086 0.00000 -0.00413 -0.00440 0.80864 D133 -0.23660 0.00079 0.00000 0.02046 0.02180 -0.21480 D134 -2.36223 0.00097 0.00000 0.03651 0.03686 -2.32537 D135 1.88670 0.00015 0.00000 0.02028 0.02091 1.90761 D136 -0.23893 0.00033 0.00000 0.03633 0.03597 -0.20296 D137 -2.32815 0.00011 0.00000 0.02318 0.02359 -2.30456 D138 1.82940 0.00029 0.00000 0.03923 0.03865 1.86805 D139 0.35717 -0.00018 0.00000 0.00177 0.00153 0.35871 D140 -0.61499 -0.00014 0.00000 0.00643 0.00608 -0.60891 D141 1.02820 0.00166 0.00000 0.02610 0.02651 1.05471 D142 0.05603 0.00170 0.00000 0.03076 0.03106 0.08709 D143 -1.94444 0.00001 0.00000 0.03005 0.02867 -1.91576 D144 -2.91660 0.00006 0.00000 0.03471 0.03322 -2.88338 D145 0.18722 0.00051 0.00000 0.00771 0.00731 0.19453 D146 -0.78494 0.00055 0.00000 0.01237 0.01186 -0.77309 D147 -0.57525 0.00129 0.00000 0.00333 0.00306 -0.57219 D148 -1.54741 0.00133 0.00000 0.00799 0.00760 -1.53981 D149 2.59574 -0.00021 0.00000 -0.02004 -0.02040 2.57534 D150 -2.92011 0.00100 0.00000 0.01842 0.01606 -2.90406 D151 -0.02038 -0.00058 0.00000 -0.01315 -0.01281 -0.03319 D152 -0.70880 -0.00059 0.00000 -0.01619 -0.01610 -0.72490 D153 2.40780 -0.00073 0.00000 -0.01964 -0.01936 2.38844 D154 0.77486 -0.00086 0.00000 -0.01728 -0.01747 0.75739 D155 0.08644 -0.00086 0.00000 -0.02032 -0.02075 0.06569 D156 -3.08015 -0.00101 0.00000 -0.02377 -0.02401 -3.10416 D157 -1.03436 -0.00069 0.00000 0.02693 0.02598 -1.00837 D158 3.12906 -0.00187 0.00000 0.00845 0.00861 3.13767 D159 -3.05246 0.00054 0.00000 0.03857 0.03688 -3.01558 D160 1.11096 -0.00064 0.00000 0.02009 0.01951 1.13047 D161 1.09719 0.00042 0.00000 0.03302 0.03224 1.12943 D162 -1.02258 -0.00077 0.00000 0.01454 0.01487 -1.00771 D163 0.82256 0.00075 0.00000 -0.00082 -0.00117 0.82139 D164 2.94362 0.00082 0.00000 -0.01237 -0.01208 2.93154 D165 2.78255 0.00078 0.00000 0.03454 0.02984 2.81239 D166 -1.37957 0.00085 0.00000 0.02299 0.01893 -1.36064 D167 -1.23554 -0.00053 0.00000 -0.01141 -0.01150 -1.24705 D168 0.88552 -0.00046 0.00000 -0.02297 -0.02242 0.86311 D169 -2.17588 -0.00037 0.00000 -0.00459 -0.00560 -2.18148 D170 0.75701 0.00180 0.00000 -0.00304 -0.00260 0.75441 D171 1.83972 -0.00184 0.00000 -0.01891 -0.01787 1.82185 D172 -1.27149 -0.00166 0.00000 -0.01482 -0.01401 -1.28551 D173 1.84692 -0.00018 0.00000 0.00467 0.00554 1.85246 D174 -2.31297 -0.00081 0.00000 0.00449 0.00464 -2.30832 D175 -0.24463 -0.00086 0.00000 0.00739 0.00732 -0.23731 Item Value Threshold Converged? Maximum Force 0.013054 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.144464 0.001800 NO RMS Displacement 0.017452 0.001200 NO Predicted change in Energy=-2.463542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544240 0.802838 2.535207 2 6 0 -0.837247 2.128075 2.609715 3 6 0 0.488590 2.035187 2.544618 4 6 0 0.975942 0.597119 2.379937 5 6 0 0.373215 0.162322 1.049479 6 6 0 -1.153114 0.184050 1.162639 7 6 0 -0.977790 -0.074453 3.658591 8 6 0 0.546903 -0.043803 3.667225 9 6 0 0.705755 1.354361 0.136465 10 8 0 -0.463274 1.841386 -0.450929 11 6 0 -1.566193 1.159048 0.070614 12 8 0 -2.654309 1.461123 -0.390063 13 1 0 -1.652186 -0.805122 1.063639 14 1 0 0.827781 -0.792139 0.709383 15 8 0 1.717147 2.022910 0.000001 16 1 0 -2.653471 0.881522 2.576844 17 1 0 -1.346996 -1.121431 3.532195 18 1 0 0.968421 -1.073401 3.756926 19 1 0 2.093469 0.556657 2.313683 20 1 0 1.208275 2.851478 2.553903 21 1 0 -1.404627 3.055987 2.697772 22 1 0 -1.368398 0.309823 4.634317 23 1 0 0.925602 0.567725 4.517707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503876 0.000000 3 C 2.377219 1.330680 0.000000 4 C 2.533327 2.384172 1.527308 0.000000 5 C 2.508840 2.786348 2.399244 1.523958 0.000000 6 C 1.555577 2.443979 2.834037 2.487031 1.530672 7 C 1.533786 2.443568 2.800319 2.429616 2.947667 8 C 2.524113 2.784107 2.363439 1.500655 2.631587 9 C 3.334759 3.016032 2.511949 2.383188 1.537900 10 O 3.341269 3.096706 3.149112 3.410769 2.402123 11 C 2.490298 2.813789 3.333234 3.480113 2.390176 12 O 3.197311 3.570043 4.338170 4.647378 3.595145 13 H 2.182361 3.414399 3.852736 3.256682 2.244637 14 H 3.391765 3.861506 3.387759 2.177784 1.110537 15 O 4.307260 3.653299 2.825700 2.871648 2.523757 16 H 1.112797 2.203099 3.347316 3.645860 3.465677 17 H 2.176167 3.416153 3.782713 3.110813 3.281924 18 H 3.365462 3.850452 3.370942 2.164900 3.035053 19 H 3.652753 3.338575 2.194315 1.120220 2.170941 20 H 3.431270 2.170388 1.088285 2.272967 3.192519 21 H 2.263316 1.091190 2.156330 3.437173 3.775034 22 H 2.163388 2.772575 3.285136 3.265072 3.988236 23 H 3.175799 3.030307 2.497499 2.138565 3.535263 6 7 8 9 10 6 C 0.000000 7 C 2.515421 0.000000 8 C 3.035610 1.525026 0.000000 9 C 2.424470 4.157067 3.800837 0.000000 10 O 2.413761 4.563258 4.640430 1.396014 0.000000 11 C 1.521109 3.839444 4.341387 2.281278 1.397863 12 O 2.509060 4.643308 5.382764 3.402743 2.224621 13 H 1.112355 2.778932 3.492028 3.329100 3.272833 14 H 2.254403 3.531712 3.063940 2.224992 3.154141 15 O 3.601602 5.004688 4.369131 1.220039 2.233949 16 H 2.176583 2.211780 3.505360 4.178926 3.858201 17 H 2.712318 1.117342 2.183202 4.676998 5.042274 18 H 3.579444 2.189819 1.116153 4.367008 5.315240 19 H 3.464685 3.411702 2.141143 2.702288 3.978762 20 H 3.824520 3.815795 3.171680 2.887541 3.583766 21 H 3.266177 3.302275 3.789064 3.729549 3.503672 22 H 3.480620 1.119054 2.174556 5.061999 5.387454 23 H 3.965444 2.184805 1.113866 4.456727 5.313994 11 12 13 14 15 11 C 0.000000 12 O 1.219619 0.000000 13 H 2.202603 2.872867 0.000000 14 H 3.153770 4.290795 2.505175 0.000000 15 O 3.395816 4.424634 4.525649 3.036231 0.000000 16 H 2.745976 3.022991 2.477323 4.290416 5.200499 17 H 4.151045 4.874706 2.507381 3.578597 5.634913 18 H 4.999699 6.061807 3.767406 3.063724 4.925669 19 H 4.334439 5.538023 4.176959 2.448468 2.764894 20 H 4.090075 5.051691 4.875844 4.101583 2.732744 21 H 3.244447 3.693240 4.199980 4.872926 4.253315 22 H 4.646256 5.312575 3.751450 4.630618 5.825130 23 H 5.131797 6.140043 4.523304 4.045013 4.811837 16 17 18 19 20 16 H 0.000000 17 H 2.575149 0.000000 18 H 4.281638 2.326793 0.000000 19 H 4.765315 4.017157 2.450668 0.000000 20 H 4.335243 4.823948 4.112113 2.471332 0.000000 21 H 2.510484 4.260329 4.879038 4.316347 2.624838 22 H 2.492277 1.806550 2.853743 4.175020 4.174610 23 H 4.083525 2.998197 1.809397 2.494345 3.025221 21 22 23 21 H 0.000000 22 H 3.360496 0.000000 23 H 3.864399 2.311394 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 0.813235 -1.356815 0.304922 2 6 0 0.601151 -0.427485 1.468111 3 6 0 0.818217 0.853407 1.180173 4 6 0 1.205585 1.076576 -0.280242 5 6 0 -0.010577 0.583743 -1.055169 6 6 0 -0.198255 -0.912062 -0.790023 7 6 0 2.239718 -1.120745 -0.206856 8 6 0 2.524141 0.367290 -0.381671 9 6 0 -1.170890 1.254160 -0.300615 10 8 0 -2.089317 0.286908 0.111419 11 6 0 -1.597297 -0.984535 -0.197401 12 8 0 -2.324757 -1.924911 0.074561 13 1 0 -0.074984 -1.572124 -1.676847 14 1 0 0.056186 0.889950 -2.120567 15 8 0 -1.317168 2.382995 0.138507 16 1 0 0.619386 -2.426562 0.542368 17 1 0 2.379893 -1.661801 -1.174359 18 1 0 3.008425 0.570229 -1.366599 19 1 0 1.366123 2.164901 -0.491592 20 1 0 0.706794 1.707181 1.845770 21 1 0 0.286816 -0.815137 2.438479 22 1 0 2.955023 -1.556970 0.534986 23 1 0 3.196096 0.739190 0.425090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3506576 0.9489344 0.6972147 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 479.2285450673 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=895364. SCF Done: E(RAM1) = -0.135576350754 A.U. after 13 cycles Convg = 0.6478D-08 -V/T = 0.9971 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 0.003551864 -0.001625412 -0.005795735 2 6 -0.019295821 0.005605281 0.006124963 3 6 0.018487951 0.001993182 -0.000267772 4 6 0.030516017 0.032261541 0.008186236 5 6 0.011403365 0.000203501 0.006961127 6 6 -0.006420519 0.007112531 0.001381085 7 6 -0.008610704 -0.003901207 0.005434696 8 6 -0.017965235 -0.023741364 -0.005100873 9 6 -0.008414717 -0.005233849 0.000298488 10 8 0.000162934 -0.001482599 -0.006172247 11 6 -0.002811614 -0.004427589 0.000661458 12 8 0.000601116 0.000405136 -0.001387976 13 1 0.001772250 -0.002241641 -0.004248830 14 1 -0.003803413 -0.002085979 -0.004577903 15 8 0.000360930 -0.004909302 -0.010827089 16 1 -0.002447555 0.001439529 0.003388280 17 1 -0.000414983 -0.001341866 -0.000347388 18 1 -0.000311082 -0.002285753 0.001564029 19 1 0.002683527 0.000529613 -0.003108406 20 1 0.002560838 0.002418814 0.001329610 21 1 -0.002677290 0.001103093 0.001090608 22 1 -0.000883105 -0.000366311 0.000965623 23 1 0.001955247 0.000570651 0.004448016 ------------------------------------------------------------------- Cartesian Forces: Max 0.032261541 RMS 0.008210211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018013266 RMS 0.001988317 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 --- -0.00426 0.00009 0.00899 0.01940 0.02326 Eigenvalues --- 0.02667 0.02694 0.02916 0.03041 0.03167 Eigenvalues --- 0.03482 0.03613 0.03714 0.03796 0.03874 Eigenvalues --- 0.04061 0.04154 0.04556 0.04760 0.04951 Eigenvalues --- 0.04987 0.05175 0.05632 0.05988 0.06314 Eigenvalues --- 0.06518 0.06850 0.06954 0.07376 0.07840 Eigenvalues --- 0.08181 0.08340 0.08720 0.09188 0.09674 Eigenvalues --- 0.10592 0.10860 0.12042 0.13718 0.14162 Eigenvalues --- 0.16424 0.18723 0.19940 0.21357 0.23974 Eigenvalues --- 0.24801 0.25011 0.26340 0.26923 0.27259 Eigenvalues --- 0.29456 0.31789 0.33712 0.33732 0.34271 Eigenvalues --- 0.34938 0.37226 0.37302 0.37339 0.40961 Eigenvalues --- 0.66488 0.81032 1.004391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D97 D106 D95 D96 R39 1 0.48934 -0.46917 0.46415 0.46233 -0.09324 D90 D102 D89 R8 R20 1 -0.08040 0.08005 -0.07858 0.06122 -0.05711 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01487 0.01073 0.00153 -0.00426 2 R2 -0.01662 -0.01288 0.00462 0.00009 3 R3 -0.01385 0.02823 -0.00304 0.00899 4 R4 -0.00877 0.02398 0.00592 0.01940 5 R5 -0.00765 -0.00313 0.00071 0.02326 6 R6 0.00104 0.00429 -0.00003 0.02667 7 R7 0.01136 0.02891 0.00110 0.02694 8 R8 0.06382 0.06122 -0.00057 0.02916 9 R9 0.03251 0.02199 0.00083 0.03041 10 R10 -0.00067 0.00335 -0.00296 0.03167 11 R11 0.01983 -0.00041 0.00317 0.03482 12 R12 0.03185 0.00576 -0.00211 0.03613 13 R13 0.06839 0.04046 -0.00202 0.03714 14 R14 0.02738 -0.01585 0.00102 0.03796 15 R15 -0.00401 0.00243 -0.00440 0.03874 16 R16 0.00834 -0.01941 0.00098 0.04061 17 R17 -0.00588 0.03372 -0.00163 0.04154 18 R18 0.02170 -0.02996 -0.00208 0.04556 19 R19 0.01832 0.01387 0.00045 0.04760 20 R20 0.03299 -0.05711 0.00155 0.04951 21 R21 -0.00144 0.00812 0.00195 0.04987 22 R22 0.14522 0.00656 -0.00269 0.05175 23 R23 -0.13482 -0.00082 -0.00018 0.05632 24 R24 -0.00309 0.00092 0.00105 0.05988 25 R25 -0.14157 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0.02034 0.000001000.00000 283 D149 0.00022 0.00652 0.000001000.00000 284 D150 -0.01871 0.00945 0.000001000.00000 285 D151 -0.00731 -0.01802 0.000001000.00000 286 D152 0.01105 -0.00569 0.000001000.00000 287 D153 0.02190 0.00184 0.000001000.00000 288 D154 -0.02596 -0.03585 0.000001000.00000 289 D155 -0.00760 -0.02351 0.000001000.00000 290 D156 0.00325 -0.01598 0.000001000.00000 291 D157 0.01398 0.02159 0.000001000.00000 292 D158 0.00397 0.01317 0.000001000.00000 293 D159 -0.01823 0.00993 0.000001000.00000 294 D160 -0.02824 0.00150 0.000001000.00000 295 D161 -0.01819 0.01621 0.000001000.00000 296 D162 -0.02819 0.00779 0.000001000.00000 297 D163 -0.03197 -0.00039 0.000001000.00000 298 D164 -0.00270 -0.01122 0.000001000.00000 299 D165 -0.00132 0.04961 0.000001000.00000 300 D166 0.02795 0.03879 0.000001000.00000 301 D167 -0.00067 0.00362 0.000001000.00000 302 D168 0.02860 -0.00721 0.000001000.00000 303 D169 -0.00176 -0.01749 0.000001000.00000 304 D170 0.01653 0.00706 0.000001000.00000 305 D171 0.00313 0.00877 0.000001000.00000 306 D172 -0.01006 -0.00031 0.000001000.00000 307 D173 -0.20887 0.01624 0.000001000.00000 308 D174 -0.18084 0.01189 0.000001000.00000 309 D175 -0.14921 0.01523 0.000001000.00000 RFO step: Lambda0=4.922073336D-04 Lambda=-9.04783909D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.01413850 RMS(Int)= 0.00360963 Iteration 2 RMS(Cart)= 0.00175115 RMS(Int)= 0.00055385 Iteration 3 RMS(Cart)= 0.00003290 RMS(Int)= 0.00054963 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00054963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84191 0.00359 0.00000 0.00721 0.00627 2.84819 R2 2.93962 0.00046 0.00000 -0.00718 -0.00690 2.93272 R3 2.89843 0.00614 0.00000 0.02323 0.02426 2.92269 R4 4.70598 0.00127 0.00000 0.02035 0.02043 4.72641 R5 4.12406 0.00122 0.00000 0.03171 0.03197 4.15603 R6 2.10288 0.00267 0.00000 0.00838 0.00838 2.11126 R7 2.51462 0.01751 0.00000 0.02923 0.02787 2.54249 R8 5.85193 0.00340 0.00000 0.11015 0.11033 5.96225 R9 5.31729 0.00019 0.00000 0.06648 0.06663 5.38392 R10 2.06205 0.00242 0.00000 0.00389 0.00389 2.06594 R11 2.88619 0.00134 0.00000 0.00289 0.00255 2.88875 R12 4.74689 -0.00003 0.00000 0.04977 0.04991 4.79681 R13 5.95096 0.00179 0.00000 0.09487 0.09450 6.04546 R14 5.33980 0.00288 0.00000 0.08163 0.08235 5.42215 R15 2.05656 0.00150 0.00000 0.00332 0.00357 2.06013 R16 2.87986 -0.00131 0.00000 0.00548 0.00493 2.88479 R17 2.83583 0.01801 0.00000 0.04733 0.04692 2.88275 R18 4.50357 -0.00077 0.00000 0.02198 0.02141 4.52498 R19 4.11541 0.00146 0.00000 0.06256 0.06234 4.17775 R20 5.42663 0.00143 0.00000 0.04082 0.04092 5.46755 R21 2.11691 0.00295 0.00000 0.00451 0.00514 2.12205 R22 2.89255 0.00655 0.00000 0.02062 0.01951 2.91207 R23 2.90621 -0.00008 0.00000 -0.00790 -0.00768 2.89853 R24 2.09861 0.00097 0.00000 0.00225 0.00240 2.10101 R25 2.87448 -0.00111 0.00000 -0.01212 -0.01199 2.86249 R26 2.10205 0.00139 0.00000 0.00680 0.00667 2.10871 R27 2.88188 0.00575 0.00000 0.01689 0.01774 2.89962 R28 2.11147 0.00143 0.00000 0.00220 0.00220 2.11367 R29 2.11471 -0.00112 0.00000 -0.00333 -0.00360 2.11111 R30 4.12868 0.00450 0.00000 0.00339 0.00422 4.13291 R31 2.10922 0.00212 0.00000 0.00250 0.00250 2.11172 R32 2.10490 0.00108 0.00000 0.00261 0.00225 2.10715 R33 2.63808 0.00153 0.00000 0.00364 0.00432 2.64240 R34 2.30554 0.00732 0.00000 0.00667 0.01002 2.31556 R35 5.10658 0.00041 0.00000 0.04371 0.04324 5.14982 R36 5.45666 0.00128 0.00000 0.07461 0.07449 5.53115 R37 2.64158 0.00198 0.00000 0.00393 0.00485 2.64643 R38 2.30475 0.00009 0.00000 0.00136 0.00136 2.30610 R39 5.22489 -0.00226 0.00000 0.05931 0.05800 5.28289 R40 5.16414 0.00125 0.00000 0.11899 0.11816 5.28230 R41 4.08821 0.00290 0.00000 0.01996 0.02032 4.10853 A1 1.85048 -0.00107 0.00000 0.00956 0.00995 1.86042 A2 1.86934 0.00243 0.00000 0.00955 0.00938 1.87872 A3 2.35454 -0.00084 0.00000 0.00275 0.00286 2.35740 A4 1.98717 -0.00129 0.00000 -0.01661 -0.01692 1.97025 A5 1.90273 -0.00012 0.00000 -0.00278 -0.00273 1.90000 A6 1.88785 0.00135 0.00000 0.01859 0.01840 1.90625 A7 2.51484 -0.00068 0.00000 -0.01091 -0.01122 2.50362 A8 1.66163 -0.00068 0.00000 -0.01085 -0.01060 1.65104 A9 1.96186 -0.00130 0.00000 -0.01674 -0.01665 1.94521 A10 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-2.99756 0.00042 0.00000 0.01894 0.01986 -2.97770 D85 -0.91735 0.00153 0.00000 0.02507 0.02644 -0.89091 D86 -0.82866 -0.00003 0.00000 0.01116 0.01074 -0.81792 D87 1.28500 -0.00002 0.00000 0.01469 0.01402 1.29901 D88 -2.91797 0.00109 0.00000 0.02083 0.02060 -2.89738 D89 -0.31206 -0.00245 0.00000 -0.01954 -0.01873 -0.33079 D90 1.80160 -0.00244 0.00000 -0.01601 -0.01545 1.78614 D91 -2.40137 -0.00133 0.00000 -0.00987 -0.00887 -2.41025 D92 -1.35445 0.00070 0.00000 0.03031 0.02999 -1.32446 D93 0.75921 0.00071 0.00000 0.03384 0.03327 0.79248 D94 2.83942 0.00182 0.00000 0.03998 0.03985 2.87927 D95 1.23481 -0.00166 0.00000 -0.14276 -0.14310 1.09171 D96 -2.93471 -0.00164 0.00000 -0.13923 -0.13983 -3.07454 D97 -0.85450 -0.00053 0.00000 -0.13309 -0.13325 -0.98775 D98 -3.05815 0.00067 0.00000 0.01507 0.01503 -3.04313 D99 -0.94449 0.00068 0.00000 0.01860 0.01830 -0.92619 D100 1.13572 0.00179 0.00000 0.02474 0.02488 1.16060 D101 0.56917 0.00200 0.00000 0.01305 0.01256 0.58173 D102 2.02531 0.00366 0.00000 0.03402 0.03380 2.05911 D103 1.80895 -0.00111 0.00000 -0.03255 -0.03291 1.77604 D104 -3.01809 0.00056 0.00000 -0.01158 -0.01167 -3.02976 D105 2.46432 -0.00068 0.00000 0.00078 0.00040 2.46471 D106 0.36077 0.00194 0.00000 0.16118 0.16167 0.52245 D107 2.96478 -0.00073 0.00000 -0.01108 -0.01171 2.95307 D108 0.11658 -0.00124 0.00000 -0.00762 -0.00754 0.10904 D109 2.11584 0.00040 0.00000 0.01569 0.01576 2.13160 D110 -2.01785 -0.00127 0.00000 -0.01829 -0.01812 -2.03597 D111 -1.77941 -0.00155 0.00000 -0.02127 -0.02108 -1.80049 D112 0.21984 0.00009 0.00000 0.00203 0.00222 0.22206 D113 2.36934 -0.00157 0.00000 -0.03194 -0.03166 2.33768 D114 2.31103 0.00021 0.00000 0.02852 0.02837 2.33940 D115 -1.97290 0.00186 0.00000 0.05183 0.05167 -1.92123 D116 0.17660 0.00019 0.00000 0.01785 0.01779 0.19439 D117 1.49596 0.00092 0.00000 0.00809 0.00772 1.50368 D118 -0.19951 0.00027 0.00000 -0.01527 -0.01531 -0.21482 D119 2.73638 0.00247 0.00000 0.02527 0.02463 2.76102 D120 2.46178 0.00133 0.00000 0.00438 0.00414 2.46592 D121 1.69373 0.00128 0.00000 0.00747 0.00713 1.70086 D122 -2.56211 -0.00133 0.00000 -0.04444 -0.04433 -2.60644 D123 2.02561 -0.00198 0.00000 -0.06780 -0.06735 1.95825 D124 -1.32168 0.00022 0.00000 -0.02726 -0.02742 -1.34910 D125 -1.59629 -0.00092 0.00000 -0.04815 -0.04791 -1.64420 D126 -2.36434 -0.00097 0.00000 -0.04507 -0.04491 -2.40926 D127 -1.48322 -0.00163 0.00000 -0.00554 -0.00564 -1.48886 D128 -0.18606 -0.00013 0.00000 0.01305 0.01280 -0.17326 D129 2.98977 -0.00109 0.00000 -0.00357 -0.00362 2.98614 D130 2.61884 0.00057 0.00000 0.03252 0.03228 2.65113 D131 -2.36719 0.00207 0.00000 0.05111 0.05073 -2.31646 D132 0.80864 0.00111 0.00000 0.03449 0.03431 0.84295 D133 -0.21480 0.00043 0.00000 -0.01741 -0.01790 -0.23270 D134 -2.32537 -0.00062 0.00000 -0.02546 -0.02555 -2.35092 D135 1.90761 0.00014 0.00000 -0.03215 -0.03242 1.87518 D136 -0.20296 -0.00091 0.00000 -0.04020 -0.04007 -0.24303 D137 -2.30456 0.00078 0.00000 -0.02261 -0.02280 -2.32737 D138 1.86805 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0.00125 0.00000 -0.00955 -0.00955 -3.11371 D157 -1.00837 0.00108 0.00000 -0.00760 -0.00735 -1.01572 D158 3.13767 0.00112 0.00000 -0.01383 -0.01403 3.12363 D159 -3.01558 -0.00115 0.00000 -0.02227 -0.02210 -3.03767 D160 1.13047 -0.00110 0.00000 -0.02850 -0.02878 1.10169 D161 1.12943 -0.00032 0.00000 -0.01163 -0.01142 1.11800 D162 -1.00771 -0.00027 0.00000 -0.01786 -0.01811 -1.02582 D163 0.82139 -0.00063 0.00000 0.00379 0.00384 0.82523 D164 2.93154 -0.00041 0.00000 0.00601 0.00599 2.93754 D165 2.81239 0.00023 0.00000 0.00725 0.00876 2.82116 D166 -1.36064 0.00045 0.00000 0.00947 0.01092 -1.34972 D167 -1.24705 0.00011 0.00000 -0.00340 -0.00329 -1.25034 D168 0.86311 0.00033 0.00000 -0.00117 -0.00114 0.86197 D169 -2.18148 -0.00048 0.00000 -0.02140 -0.02101 -2.20249 D170 0.75441 0.00173 0.00000 0.01914 0.01893 0.77334 D171 1.82185 0.00185 0.00000 0.01849 0.01810 1.83995 D172 -1.28551 0.00089 0.00000 0.00187 0.00167 -1.28384 D173 1.85246 0.00104 0.00000 -0.01543 -0.01568 1.83678 D174 -2.30832 0.00075 0.00000 -0.03017 -0.03020 -2.33852 D175 -0.23731 0.00140 0.00000 -0.02064 -0.02058 -0.25789 Item Value Threshold Converged? Maximum Force 0.018013 0.000450 NO RMS Force 0.001988 0.000300 NO Maximum Displacement 0.085700 0.001800 NO RMS Displacement 0.015849 0.001200 NO Predicted change in Energy=-4.902708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541603 0.814548 2.539006 2 6 0 -0.835585 2.143214 2.627469 3 6 0 0.504563 2.052570 2.550266 4 6 0 0.985215 0.611304 2.381371 5 6 0 0.376686 0.173180 1.051657 6 6 0 -1.159834 0.200331 1.165883 7 6 0 -0.983231 -0.088749 3.663423 8 6 0 0.550381 -0.045531 3.687738 9 6 0 0.703872 1.346981 0.120102 10 8 0 -0.466575 1.810833 -0.488287 11 6 0 -1.572756 1.150431 0.060751 12 8 0 -2.660355 1.444399 -0.408221 13 1 0 -1.640602 -0.799841 1.048782 14 1 0 0.797523 -0.785791 0.678314 15 8 0 1.726421 2.001568 -0.045349 16 1 0 -2.653032 0.907916 2.603914 17 1 0 -1.334943 -1.137645 3.498593 18 1 0 0.981516 -1.071488 3.789161 19 1 0 2.105579 0.563810 2.322011 20 1 0 1.229308 2.866808 2.565740 21 1 0 -1.411730 3.066433 2.731962 22 1 0 -1.397452 0.266872 4.638092 23 1 0 0.905893 0.569110 4.547491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507196 0.000000 3 C 2.391573 1.345427 0.000000 4 C 2.539875 2.392201 1.528659 0.000000 5 C 2.510656 2.798896 2.407134 1.526565 0.000000 6 C 1.551927 2.452787 2.849127 2.499509 1.540999 7 C 1.546621 2.465087 2.835118 2.451227 2.956231 8 C 2.536872 2.799228 2.387042 1.525487 2.650836 9 C 3.343164 3.048082 2.538361 2.394516 1.533837 10 O 3.363447 3.155088 3.199117 3.432419 2.400921 11 C 2.501108 2.849050 3.365531 3.495590 2.395253 12 O 3.214726 3.610200 4.374840 4.665409 3.601507 13 H 2.199277 3.435386 3.872007 3.265277 2.239693 14 H 3.390394 3.878830 3.412671 2.210770 1.111807 15 O 4.332193 3.705118 2.869278 2.893301 2.523532 16 H 1.117231 2.197641 3.359095 3.657095 3.482604 17 H 2.185079 3.431071 3.802707 3.112899 3.261201 18 H 3.389121 3.871135 3.394419 2.194009 3.067401 19 H 3.662225 3.352352 2.198126 1.122940 2.180703 20 H 3.448251 2.188877 1.090173 2.276153 3.205471 21 H 2.263866 1.093250 2.175572 3.449046 3.793781 22 H 2.174141 2.806948 3.341466 3.299777 4.002357 23 H 3.175608 3.032661 2.520045 2.167983 3.557764 6 7 8 9 10 6 C 0.000000 7 C 2.520410 0.000000 8 C 3.056966 1.534413 0.000000 9 C 2.425256 4.178847 3.832842 0.000000 10 O 2.410519 4.594784 4.681824 1.398300 0.000000 11 C 1.514765 3.855173 4.369563 2.285868 1.400432 12 O 2.505408 4.662786 5.413464 3.406852 2.225613 13 H 1.115883 2.788214 3.511905 3.311775 3.249082 14 H 2.245308 3.545114 3.108971 2.206601 3.114700 15 O 3.611372 5.046447 4.416971 1.225342 2.245397 16 H 2.190491 2.214528 3.513629 4.198917 3.893271 17 H 2.694881 1.118505 2.186992 4.663083 5.034163 18 H 3.617249 2.200413 1.117475 4.403189 5.357359 19 H 3.483055 3.430156 2.157580 2.725167 4.008593 20 H 3.844177 3.851695 3.193985 2.926961 3.649409 21 H 3.275759 3.317590 3.801014 3.775461 3.583274 22 H 3.480966 1.117150 2.189708 5.098473 5.434161 23 H 3.979762 2.187040 1.115055 4.499741 5.365129 11 12 13 14 15 11 C 0.000000 12 O 1.220337 0.000000 13 H 2.187320 2.863454 0.000000 14 H 3.122269 4.255729 2.466151 0.000000 15 O 3.408851 4.436881 4.514627 3.025874 0.000000 16 H 2.773714 3.059546 2.521881 4.299176 5.233954 17 H 4.136497 4.866915 2.491809 3.553195 5.637920 18 H 5.036097 6.100075 3.802495 3.129353 4.970113 19 H 4.357473 5.562708 4.185036 2.496832 2.795586 20 H 4.131886 5.098742 4.897128 4.134041 2.795272 21 H 3.291256 3.748441 4.222979 4.892638 4.323816 22 H 4.665132 5.333551 3.752352 4.648210 5.890872 23 H 5.158729 6.167928 4.538682 4.100980 4.880511 16 17 18 19 20 16 H 0.000000 17 H 2.592707 0.000000 18 H 4.304972 2.335549 0.000000 19 H 4.779357 4.014535 2.467843 0.000000 20 H 4.348710 4.845745 4.131384 2.476096 0.000000 21 H 2.493275 4.274096 4.895680 4.336202 2.653783 22 H 2.474934 1.809705 2.858562 4.209945 4.237237 23 H 4.069180 3.005752 1.808962 2.528248 3.051451 21 22 23 21 H 0.000000 22 H 3.386898 0.000000 23 H 3.860589 2.324856 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 0.828070 -1.350541 0.308318 2 6 0 0.636312 -0.427312 1.484123 3 6 0 0.834632 0.871253 1.193309 4 6 0 1.200503 1.093417 -0.274199 5 6 0 -0.021165 0.590348 -1.038953 6 6 0 -0.201229 -0.916068 -0.768833 7 6 0 2.255019 -1.119147 -0.241510 8 6 0 2.542849 0.379682 -0.399904 9 6 0 -1.189012 1.247039 -0.292264 10 8 0 -2.111052 0.271352 0.099044 11 6 0 -1.597934 -0.999562 -0.188527 12 8 0 -2.323037 -1.944049 0.078667 13 1 0 -0.094939 -1.555157 -1.677382 14 1 0 -0.003553 0.870166 -2.114828 15 8 0 -1.356666 2.386041 0.127295 16 1 0 0.658908 -2.424216 0.566796 17 1 0 2.354827 -1.635431 -1.228699 18 1 0 3.026802 0.595988 -1.383647 19 1 0 1.362577 2.183606 -0.489178 20 1 0 0.733855 1.726538 1.861747 21 1 0 0.349834 -0.830463 2.459108 22 1 0 2.984003 -1.582004 0.467271 23 1 0 3.225458 0.729556 0.409406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3402117 0.9356622 0.6883356 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 477.5881245601 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=895364. SCF Done: E(RAM1) = -0.139764372872 A.U. after 12 cycles Convg = 0.8357D-08 -V/T = 0.9971 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 0.004421785 -0.002641563 0.000838886 2 6 0.000184038 -0.000003644 0.003932681 3 6 -0.001756352 -0.002432195 0.001287347 4 6 0.024489237 0.023977376 0.018996105 5 6 0.005434160 0.001833677 0.008551729 6 6 -0.000420712 0.003417460 0.004044435 7 6 -0.001975227 0.000702431 -0.003794917 8 6 -0.021086091 -0.014388343 -0.017131645 9 6 -0.000672768 0.000954377 -0.002335610 10 8 0.002196277 -0.001152855 -0.003392831 11 6 -0.002141214 -0.001096996 -0.001874589 12 8 0.002149810 0.000294948 -0.000652433 13 1 0.001281666 -0.000203016 -0.001555782 14 1 -0.001784506 -0.001304505 -0.000663592 15 8 -0.011114848 -0.009972154 -0.008379459 16 1 0.000337708 0.000175677 0.001546397 17 1 -0.000403885 -0.000008571 -0.000037441 18 1 -0.000970479 -0.000095008 -0.000355538 19 1 -0.000212324 0.000404308 -0.003252164 20 1 0.000434945 0.001130883 0.001072565 21 1 -0.000511329 -0.000324072 0.000732233 22 1 -0.000039737 -0.000065580 0.000921235 23 1 0.002159846 0.000797363 0.001502389 ------------------------------------------------------------------- Cartesian Forces: Max 0.024489237 RMS 0.006654084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003347488 RMS 0.000668400 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 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 --- -0.00932 0.00449 0.00948 0.01783 0.02347 Eigenvalues --- 0.02670 0.02695 0.02890 0.03052 0.03144 Eigenvalues --- 0.03469 0.03581 0.03706 0.03797 0.03847 Eigenvalues --- 0.04064 0.04138 0.04567 0.04751 0.04905 Eigenvalues --- 0.04932 0.05139 0.05657 0.06028 0.06272 Eigenvalues --- 0.06528 0.06857 0.06931 0.07351 0.07826 Eigenvalues --- 0.08173 0.08331 0.08784 0.09170 0.09606 Eigenvalues --- 0.10633 0.10911 0.12105 0.13861 0.14244 Eigenvalues --- 0.16560 0.18688 0.19954 0.21386 0.23978 Eigenvalues --- 0.24932 0.24998 0.26455 0.27058 0.27312 Eigenvalues --- 0.29691 0.31823 0.33710 0.33732 0.34278 Eigenvalues --- 0.35161 0.37228 0.37341 0.37632 0.40904 Eigenvalues --- 0.66649 0.80571 1.003441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D97 D106 D95 D96 R39 1 0.49205 -0.47969 0.46867 0.46500 -0.08641 R40 R14 R20 R17 D90 1 -0.06842 -0.06569 -0.06482 0.05478 -0.05304 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01209 0.01369 -0.00264 -0.00932 2 R2 -0.00661 0.00012 0.00208 0.00449 3 R3 -0.00970 0.03958 -0.00202 0.00948 4 R4 -0.01329 0.00347 0.00388 0.01783 5 R5 -0.00237 -0.00561 0.00003 0.02347 6 R6 0.00112 0.00463 0.00045 0.02670 7 R7 0.01005 0.04429 0.00022 0.02695 8 R8 0.05571 -0.00661 -0.00059 0.02890 9 R9 0.02646 -0.01289 -0.00026 0.03052 10 R10 -0.00041 0.00489 -0.00168 0.03144 11 R11 0.01737 0.00661 0.00161 0.03469 12 R12 0.02545 -0.02322 -0.00104 0.03581 13 R13 0.05796 -0.00524 -0.00087 0.03706 14 R14 0.02605 -0.06569 -0.00236 0.03797 15 R15 -0.00280 0.00204 -0.00195 0.03847 16 R16 0.01341 0.01106 0.00034 0.04064 17 R17 -0.00403 0.05478 -0.00034 0.04138 18 R18 0.01470 -0.02806 -0.00140 0.04567 19 R19 0.01842 0.01385 -0.00060 0.04751 20 R20 0.02695 -0.06482 -0.00027 0.04905 21 R21 0.00004 0.00806 -0.00141 0.04932 22 R22 0.14034 0.00976 -0.00165 0.05139 23 R23 -0.13759 -0.00240 -0.00170 0.05657 24 R24 -0.00448 -0.00095 0.00030 0.06028 25 R25 -0.14569 -0.00807 -0.00019 0.06272 26 R26 -0.00677 0.00291 -0.00081 0.06528 27 R27 -0.00326 0.02731 -0.00122 0.06857 28 R28 0.00312 0.00183 -0.00018 0.06931 29 R29 -0.00155 -0.00421 0.00098 0.07351 30 R30 0.31804 0.00064 0.00133 0.07826 31 R31 0.00305 0.00399 -0.00068 0.08173 32 R32 0.04721 -0.00411 0.00017 0.08331 33 R33 0.00253 0.00676 0.00206 0.08784 34 R34 -0.00339 0.00324 0.00017 0.09170 35 R35 0.02388 -0.03331 -0.00261 0.09606 36 R36 0.03119 -0.01583 0.00095 0.10633 37 R37 0.00714 0.00472 0.00019 0.10911 38 R38 0.00024 0.00216 0.00152 0.12105 39 R39 0.04269 -0.08641 0.00054 0.13861 40 R40 0.03769 -0.06842 -0.00410 0.14244 41 R41 -0.04425 0.01069 -0.00062 0.16560 42 A1 -0.00995 -0.00085 -0.00079 0.18688 43 A2 0.03534 -0.00015 0.00005 0.19954 44 A3 -0.01253 0.00195 -0.00234 0.21386 45 A4 -0.01108 0.00000 -0.00024 0.23978 46 A5 -0.00699 0.01568 0.00043 0.24932 47 A6 -0.02287 -0.00866 0.00250 0.24998 48 A7 -0.05419 0.01029 -0.00041 0.26455 49 A8 -0.01641 0.01729 0.00064 0.27058 50 A9 0.01496 -0.00498 0.00071 0.27312 51 A10 -0.04219 -0.00013 0.00018 0.29691 52 A11 -0.00176 0.00293 0.00076 0.31823 53 A12 -0.00843 -0.01437 0.00071 0.33710 54 A13 -0.01023 -0.00801 -0.00002 0.33732 55 A14 -0.01715 0.00355 -0.00002 0.34278 56 A15 -0.00089 0.00322 -0.00431 0.35161 57 A16 -0.00109 -0.00189 0.00017 0.37228 58 A17 0.01108 0.00491 -0.00027 0.37341 59 A18 0.00938 0.00789 -0.00186 0.37632 60 A19 0.00423 0.00378 0.00053 0.40904 61 A20 0.00102 -0.01205 -0.00169 0.66649 62 A21 -0.00326 -0.00334 -0.00005 0.80571 63 A22 -0.00912 0.00744 -0.00165 1.00344 64 A23 -0.00152 0.01646 0.000001000.00000 65 A24 -0.01014 -0.00593 0.000001000.00000 66 A25 0.00045 -0.00434 0.000001000.00000 67 A26 -0.00825 0.01078 0.000001000.00000 68 A27 0.00740 0.00941 0.000001000.00000 69 A28 -0.02071 0.00860 0.000001000.00000 70 A29 0.02444 0.02079 0.000001000.00000 71 A30 -0.02565 0.00327 0.000001000.00000 72 A31 -0.00661 -0.00805 0.000001000.00000 73 A32 0.03523 0.00673 0.000001000.00000 74 A33 -0.05673 0.01448 0.000001000.00000 75 A34 -0.02302 -0.00401 0.000001000.00000 76 A35 -0.00755 0.02378 0.000001000.00000 77 A36 0.01926 0.00070 0.000001000.00000 78 A37 0.02255 0.01952 0.000001000.00000 79 A38 -0.00858 -0.02197 0.000001000.00000 80 A39 -0.04074 0.00063 0.000001000.00000 81 A40 -0.04592 0.00414 0.000001000.00000 82 A41 -0.00856 -0.00676 0.000001000.00000 83 A42 -0.03033 -0.00412 0.000001000.00000 84 A43 -0.02295 0.00657 0.000001000.00000 85 A44 -0.00190 0.01315 0.000001000.00000 86 A45 -0.01064 -0.00311 0.000001000.00000 87 A46 -0.02236 -0.00034 0.000001000.00000 88 A47 -0.00352 -0.00658 0.000001000.00000 89 A48 -0.01391 0.00372 0.000001000.00000 90 A49 -0.02886 0.00322 0.000001000.00000 91 A50 0.02299 0.01132 0.000001000.00000 92 A51 -0.05109 -0.00168 0.000001000.00000 93 A52 -0.02429 -0.01456 0.000001000.00000 94 A53 -0.08301 0.02390 0.000001000.00000 95 A54 0.12292 -0.00821 0.000001000.00000 96 A55 -0.07558 0.00909 0.000001000.00000 97 A56 0.00219 0.00369 0.000001000.00000 98 A57 0.14564 -0.01847 0.000001000.00000 99 A58 0.01045 0.00332 0.000001000.00000 100 A59 -0.02788 -0.02857 0.000001000.00000 101 A60 0.08283 0.01393 0.000001000.00000 102 A61 -0.20841 0.01904 0.000001000.00000 103 A62 -0.06786 0.00522 0.000001000.00000 104 A63 0.01483 0.00483 0.000001000.00000 105 A64 -0.00050 0.01721 0.000001000.00000 106 A65 -0.00315 0.00556 0.000001000.00000 107 A66 0.01037 0.00189 0.000001000.00000 108 A67 -0.00178 0.00408 0.000001000.00000 109 A68 0.01754 -0.00979 0.000001000.00000 110 A69 -0.00830 -0.01292 0.000001000.00000 111 A70 -0.01613 0.01298 0.000001000.00000 112 A71 -0.00730 0.01688 0.000001000.00000 113 A72 -0.00649 0.02354 0.000001000.00000 114 A73 0.00946 0.00785 0.000001000.00000 115 A74 0.01814 0.01142 0.000001000.00000 116 A75 -0.00425 0.00150 0.000001000.00000 117 A76 -0.01098 0.00083 0.000001000.00000 118 A77 -0.01098 0.00477 0.000001000.00000 119 A78 -0.00454 0.00212 0.000001000.00000 120 A79 0.00883 0.00095 0.000001000.00000 121 A80 0.01188 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0.000001000.00000 145 D11 -0.00651 -0.00482 0.000001000.00000 146 D12 -0.00555 0.00647 0.000001000.00000 147 D13 0.03281 0.01761 0.000001000.00000 148 D14 0.00023 0.01045 0.000001000.00000 149 D15 0.00040 0.01214 0.000001000.00000 150 D16 0.05921 -0.02615 0.000001000.00000 151 D17 -0.07497 -0.02203 0.000001000.00000 152 D18 -0.03567 -0.01732 0.000001000.00000 153 D19 -0.00829 -0.02220 0.000001000.00000 154 D20 0.06257 -0.01920 0.000001000.00000 155 D21 -0.07161 -0.01508 0.000001000.00000 156 D22 -0.03231 -0.01038 0.000001000.00000 157 D23 -0.00493 -0.01525 0.000001000.00000 158 D24 0.09350 -0.03477 0.000001000.00000 159 D25 -0.04068 -0.03065 0.000001000.00000 160 D26 -0.00138 -0.02594 0.000001000.00000 161 D27 0.02600 -0.03082 0.000001000.00000 162 D28 0.05286 -0.01363 0.000001000.00000 163 D29 -0.08132 -0.00951 0.000001000.00000 164 D30 -0.04202 -0.00481 0.000001000.00000 165 D31 -0.01464 -0.00968 0.000001000.00000 166 D32 0.03890 -0.02279 0.000001000.00000 167 D33 -0.09528 -0.01868 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214 D80 0.01131 0.03233 0.000001000.00000 215 D81 -0.00552 -0.00094 0.000001000.00000 216 D82 0.00696 0.00212 0.000001000.00000 217 D83 0.02266 -0.00465 0.000001000.00000 218 D84 -0.02967 -0.00832 0.000001000.00000 219 D85 -0.09439 0.01873 0.000001000.00000 220 D86 0.01202 -0.03490 0.000001000.00000 221 D87 -0.04031 -0.03857 0.000001000.00000 222 D88 -0.10503 -0.01152 0.000001000.00000 223 D89 -0.03508 -0.04937 0.000001000.00000 224 D90 -0.08741 -0.05304 0.000001000.00000 225 D91 -0.15214 -0.02599 0.000001000.00000 226 D92 0.01734 -0.03022 0.000001000.00000 227 D93 -0.03499 -0.03389 0.000001000.00000 228 D94 -0.09971 -0.00684 0.000001000.00000 229 D95 -0.22633 0.46867 0.000001000.00000 230 D96 -0.27866 0.46500 0.000001000.00000 231 D97 -0.34338 0.49205 0.000001000.00000 232 D98 0.02342 -0.01303 0.000001000.00000 233 D99 -0.02891 -0.01670 0.000001000.00000 234 D100 -0.09363 0.01035 0.000001000.00000 235 D101 0.04471 0.02584 0.000001000.00000 236 D102 0.06200 0.04551 0.000001000.00000 237 D103 0.00606 -0.00741 0.000001000.00000 238 D104 0.02335 0.01226 0.000001000.00000 239 D105 0.00718 0.00703 0.000001000.00000 240 D106 0.25136 -0.47969 0.000001000.00000 241 D107 0.00778 0.00629 0.000001000.00000 242 D108 -0.00111 -0.01024 0.000001000.00000 243 D109 0.06243 -0.00686 0.000001000.00000 244 D110 0.01728 -0.00525 0.000001000.00000 245 D111 -0.04899 0.01017 0.000001000.00000 246 D112 0.01455 0.01355 0.000001000.00000 247 D113 -0.03060 0.01516 0.000001000.00000 248 D114 -0.01826 0.00157 0.000001000.00000 249 D115 0.04528 0.00495 0.000001000.00000 250 D116 0.00012 0.00656 0.000001000.00000 251 D117 -0.00564 -0.00465 0.000001000.00000 252 D118 -0.01751 -0.01984 0.000001000.00000 253 D119 0.00335 -0.01117 0.000001000.00000 254 D120 -0.00950 -0.00826 0.000001000.00000 255 D121 0.00012 -0.00216 0.000001000.00000 256 D122 -0.02945 0.01404 0.000001000.00000 257 D123 -0.04132 -0.00115 0.000001000.00000 258 D124 -0.02046 0.00752 0.000001000.00000 259 D125 -0.03331 0.01043 0.000001000.00000 260 D126 -0.02369 0.01653 0.000001000.00000 261 D127 -0.00113 -0.00509 0.000001000.00000 262 D128 0.00175 -0.00201 0.000001000.00000 263 D129 -0.01226 -0.00087 0.000001000.00000 264 D130 0.03320 -0.00718 0.000001000.00000 265 D131 0.03608 -0.00410 0.000001000.00000 266 D132 0.02206 -0.00296 0.000001000.00000 267 D133 -0.05324 0.03121 0.000001000.00000 268 D134 -0.09713 0.02928 0.000001000.00000 269 D135 -0.02106 0.03106 0.000001000.00000 270 D136 -0.06495 0.02913 0.000001000.00000 271 D137 0.01168 0.03614 0.000001000.00000 272 D138 -0.03220 0.03421 0.000001000.00000 273 D139 0.01529 0.00792 0.000001000.00000 274 D140 0.03071 0.01202 0.000001000.00000 275 D141 0.01157 0.01473 0.000001000.00000 276 D142 0.02699 0.01883 0.000001000.00000 277 D143 -0.00528 0.01083 0.000001000.00000 278 D144 0.01014 0.01493 0.000001000.00000 279 D145 0.02364 0.01385 0.000001000.00000 280 D146 0.03907 0.01795 0.000001000.00000 281 D147 0.00623 -0.00494 0.000001000.00000 282 D148 0.02165 -0.00083 0.000001000.00000 283 D149 0.00248 -0.00433 0.000001000.00000 284 D150 -0.01327 0.00429 0.000001000.00000 285 D151 -0.00680 -0.00530 0.000001000.00000 286 D152 0.00840 -0.00415 0.000001000.00000 287 D153 0.01989 -0.00515 0.000001000.00000 288 D154 -0.02339 -0.01117 0.000001000.00000 289 D155 -0.00819 -0.01001 0.000001000.00000 290 D156 0.00330 -0.01102 0.000001000.00000 291 D157 0.01538 0.02253 0.000001000.00000 292 D158 0.00414 0.01828 0.000001000.00000 293 D159 -0.01720 0.01536 0.000001000.00000 294 D160 -0.02844 0.01112 0.000001000.00000 295 D161 -0.01703 0.01706 0.000001000.00000 296 D162 -0.02827 0.01281 0.000001000.00000 297 D163 -0.03208 -0.00745 0.000001000.00000 298 D164 -0.00170 -0.02153 0.000001000.00000 299 D165 0.00252 0.02938 0.000001000.00000 300 D166 0.03289 0.01529 0.000001000.00000 301 D167 -0.00183 -0.00083 0.000001000.00000 302 D168 0.02854 -0.01492 0.000001000.00000 303 D169 0.00051 -0.01042 0.000001000.00000 304 D170 0.02137 -0.00175 0.000001000.00000 305 D171 0.00246 -0.00316 0.000001000.00000 306 D172 -0.01155 -0.00201 0.000001000.00000 307 D173 -0.20764 0.02948 0.000001000.00000 308 D174 -0.17546 0.02933 0.000001000.00000 309 D175 -0.14271 0.03442 0.000001000.00000 RFO step: Lambda0=6.940250962D-04 Lambda=-2.76995950D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00648657 RMS(Int)= 0.01317069 Iteration 2 RMS(Cart)= 0.00588822 RMS(Int)= 0.00314528 Iteration 3 RMS(Cart)= 0.00151835 RMS(Int)= 0.00096227 Iteration 4 RMS(Cart)= 0.00010496 RMS(Int)= 0.00092760 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00092760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84819 -0.00064 0.00000 0.00397 0.00503 2.85322 R2 2.93272 -0.00149 0.00000 -0.02103 -0.02099 2.91173 R3 2.92269 -0.00293 0.00000 0.00382 0.00187 2.92456 R4 4.72641 0.00115 0.00000 0.03576 0.03505 4.76146 R5 4.15603 -0.00069 0.00000 0.00819 0.00791 4.16394 R6 2.11126 -0.00023 0.00000 0.00370 0.00370 2.11496 R7 2.54249 -0.00098 0.00000 0.00568 0.00757 2.55006 R8 5.96225 0.00205 0.00000 0.12138 0.12053 6.08278 R9 5.38392 0.00054 0.00000 0.05946 0.05949 5.44341 R10 2.06594 0.00007 0.00000 0.00098 0.00098 2.06692 R11 2.88875 -0.00161 0.00000 -0.00586 -0.00504 2.88371 R12 4.79681 0.00029 0.00000 0.04559 0.04574 4.84254 R13 6.04546 0.00000 0.00000 0.08435 0.08478 6.13024 R14 5.42215 0.00144 0.00000 0.06735 0.06594 5.48809 R15 2.06013 0.00069 0.00000 0.00233 0.00174 2.06187 R16 2.88479 -0.00335 0.00000 -0.03913 -0.03812 2.84667 R17 2.88275 -0.00224 0.00000 0.00593 0.00698 2.88973 R18 4.52498 -0.00044 0.00000 -0.00784 -0.00678 4.51820 R19 4.17775 -0.00110 0.00000 0.01718 0.01742 4.19517 R20 5.46755 -0.00071 0.00000 -0.00381 -0.00420 5.46335 R21 2.12205 0.00068 0.00000 0.00409 0.00321 2.12526 R22 2.91207 -0.00138 0.00000 0.00602 0.00796 2.92002 R23 2.89853 0.00111 0.00000 -0.00050 -0.00081 2.89772 R24 2.10101 0.00098 0.00000 0.00317 0.00358 2.10459 R25 2.86249 0.00071 0.00000 0.00013 0.00012 2.86261 R26 2.10871 0.00038 0.00000 0.00591 0.00622 2.11493 R27 2.89962 -0.00073 0.00000 0.00822 0.00693 2.90655 R28 2.11367 0.00014 0.00000 0.00125 0.00125 2.11492 R29 2.11111 0.00133 0.00000 0.00025 0.00067 2.11178 R30 4.13291 0.00053 0.00000 0.00284 0.00151 4.13442 R31 2.11172 -0.00032 0.00000 -0.00081 -0.00081 2.11091 R32 2.10715 0.00154 0.00000 0.00415 0.00486 2.11201 R33 2.64240 -0.00182 0.00000 -0.00376 -0.00465 2.63776 R34 2.31556 -0.00136 0.00000 -0.00287 -0.00814 2.30742 R35 5.14982 -0.00110 0.00000 -0.02409 -0.02324 5.12658 R36 5.53115 0.00000 0.00000 0.06473 0.06519 5.59634 R37 2.64643 -0.00018 0.00000 0.00220 0.00086 2.64730 R38 2.30610 -0.00159 0.00000 -0.00085 -0.00085 2.30525 R39 5.28289 -0.00168 0.00000 -0.03218 -0.02996 5.25293 R40 5.28230 0.00173 0.00000 0.10233 0.10331 5.38561 R41 4.10853 -0.00072 0.00000 0.01100 0.01042 4.11895 A1 1.86042 -0.00011 0.00000 0.00732 0.00703 1.86745 A2 1.87872 0.00057 0.00000 0.00806 0.00861 1.88732 A3 2.35740 0.00003 0.00000 0.00460 0.00441 2.36181 A4 1.97025 -0.00031 0.00000 -0.01203 -0.01204 1.95821 A5 1.90000 -0.00010 0.00000 0.00023 -0.00018 1.89982 A6 1.90625 0.00049 0.00000 0.01240 0.01273 1.91898 A7 2.50362 -0.00033 0.00000 -0.01187 -0.01237 2.49125 A8 1.65104 -0.00036 0.00000 -0.00510 -0.00567 1.64536 A9 1.94521 -0.00052 0.00000 -0.01483 -0.01513 1.93008 A10 0.96016 -0.00007 0.00000 -0.01073 -0.01080 0.94936 A11 1.60475 0.00059 0.00000 0.01912 0.01940 1.62415 A12 1.62676 0.00039 0.00000 0.01534 0.01559 1.64235 A13 1.98650 -0.00047 0.00000 -0.00487 -0.00452 1.98198 A14 1.47460 0.00001 0.00000 -0.01878 -0.01918 1.45543 A15 2.09808 0.00017 0.00000 -0.00378 -0.00397 2.09411 A16 1.75438 -0.00080 0.00000 -0.01174 -0.01171 1.74267 A17 2.19853 0.00030 0.00000 0.00869 0.00852 2.20705 A18 1.81830 0.00039 0.00000 0.02985 0.02963 1.84793 A19 1.81730 0.00029 0.00000 0.01425 0.01425 1.83155 A20 1.96390 -0.00001 0.00000 -0.01183 -0.01141 1.95248 A21 1.72326 0.00055 0.00000 0.00762 0.00672 1.72998 A22 2.06835 0.00047 0.00000 0.01041 0.00821 2.07656 A23 2.22819 -0.00010 0.00000 0.01145 0.01093 2.23912 A24 1.48997 -0.00044 0.00000 -0.02528 -0.02498 1.46499 A25 2.09062 0.00012 0.00000 0.00078 0.00080 2.09142 A26 0.75058 -0.00047 0.00000 -0.00858 -0.01002 0.74056 A27 1.84598 -0.00043 0.00000 0.01489 0.01490 1.86088 A28 1.81470 0.00062 0.00000 0.01785 0.01741 1.83211 A29 1.79437 0.00014 0.00000 0.01491 0.01445 1.80882 A30 2.28397 0.00086 0.00000 0.00975 0.00910 2.29307 A31 1.93844 0.00012 0.00000 -0.00361 -0.00331 1.93513 A32 2.10451 -0.00026 0.00000 -0.00198 -0.00546 2.09905 A33 1.05807 -0.00014 0.00000 -0.00449 -0.00592 1.05215 A34 1.91721 -0.00054 0.00000 -0.00839 -0.00860 1.90861 A35 2.70810 0.00026 0.00000 0.01359 0.00816 2.71626 A36 1.94270 -0.00072 0.00000 -0.01511 -0.01673 1.92597 A37 3.08127 0.00101 0.00000 0.04160 0.04017 3.12144 A38 1.88751 0.00003 0.00000 -0.01567 -0.01194 1.87557 A39 0.99644 0.00045 0.00000 -0.00782 -0.00815 0.98829 A40 1.24432 -0.00007 0.00000 -0.01112 -0.01194 1.23237 A41 1.58805 -0.00056 0.00000 0.00170 0.00172 1.58977 A42 1.90482 -0.00006 0.00000 0.00188 0.00242 1.90724 A43 1.81752 -0.00020 0.00000 -0.00454 -0.00588 1.81164 A44 2.00149 -0.00070 0.00000 -0.02517 -0.02536 1.97613 A45 1.95561 -0.00054 0.00000 -0.02135 -0.02163 1.93398 A46 1.89425 0.00003 0.00000 -0.00976 -0.00964 1.88460 A47 1.80162 -0.00026 0.00000 0.00115 0.00103 1.80264 A48 1.98889 -0.00046 0.00000 -0.02061 -0.02026 1.96863 A49 1.94785 -0.00057 0.00000 -0.01715 -0.01786 1.92998 A50 1.93468 -0.00058 0.00000 -0.00322 -0.00374 1.93095 A51 1.90396 0.00015 0.00000 -0.00381 -0.00389 1.90007 A52 1.89074 0.00060 0.00000 0.00525 0.00582 1.89656 A53 2.01534 -0.00052 0.00000 -0.00705 -0.00727 2.00807 A54 1.92094 0.00027 0.00000 -0.00382 -0.00373 1.91721 A55 1.92602 -0.00014 0.00000 0.00566 0.00571 1.93173 A56 1.88651 -0.00030 0.00000 0.00006 -0.00009 1.88642 A57 2.23098 0.00045 0.00000 0.00508 0.00532 2.23630 A58 1.44229 -0.00042 0.00000 0.00588 0.00556 1.44785 A59 1.85819 0.00030 0.00000 -0.01595 -0.01298 1.84521 A60 1.94235 -0.00019 0.00000 0.00810 0.00749 1.94983 A61 1.90929 -0.00012 0.00000 0.00591 0.00441 1.91370 A62 1.94034 0.00001 0.00000 0.00510 0.00413 1.94447 A63 1.88924 0.00000 0.00000 0.00211 0.00260 1.89184 A64 1.17507 -0.00117 0.00000 -0.01435 -0.01425 1.16083 A65 0.85889 -0.00007 0.00000 -0.00245 -0.00255 0.85634 A66 2.22830 0.00011 0.00000 0.01105 0.01186 2.24016 A67 0.86240 -0.00015 0.00000 -0.00899 -0.00911 0.85328 A68 1.91724 0.00057 0.00000 0.00464 0.00577 1.92301 A69 2.30343 -0.00094 0.00000 -0.01417 -0.01318 2.29025 A70 0.92613 -0.00076 0.00000 -0.00794 -0.00819 0.91794 A71 1.49893 -0.00104 0.00000 -0.02003 -0.02011 1.47883 A72 2.05168 0.00045 0.00000 0.01385 0.01140 2.06307 A73 2.64126 0.00041 0.00000 0.01664 0.01707 2.65833 A74 1.91937 0.00041 0.00000 0.02510 0.02539 1.94476 A75 0.90431 -0.00003 0.00000 -0.00680 -0.00686 0.89745 A76 1.26943 -0.00028 0.00000 -0.01851 -0.01849 1.25094 A77 1.47369 -0.00067 0.00000 -0.01778 -0.01733 1.45636 A78 1.91152 -0.00040 0.00000 -0.00257 -0.00291 1.90861 A79 2.02858 0.00040 0.00000 0.01433 0.01437 2.04295 A80 2.00892 0.00088 0.00000 0.01449 0.01426 2.02318 A81 1.03649 -0.00083 0.00000 -0.01802 -0.01794 1.01855 A82 2.08618 0.00054 0.00000 0.00733 0.00736 2.09355 A83 1.94603 0.00033 0.00000 0.00129 0.00155 1.94758 A84 2.31097 0.00057 0.00000 0.00554 0.00552 2.31649 A85 2.02607 -0.00090 0.00000 -0.00657 -0.00696 2.01911 A86 0.79658 -0.00015 0.00000 -0.00476 -0.00489 0.79169 A87 0.82263 -0.00022 0.00000 -0.00773 -0.00785 0.81478 A88 0.91762 -0.00012 0.00000 -0.00845 -0.00883 0.90879 A89 1.79708 0.00073 0.00000 0.01284 0.01324 1.81031 A90 1.97051 0.00083 0.00000 0.03698 0.03687 2.00738 A91 1.90733 0.00107 0.00000 0.03156 0.03157 1.93890 A92 1.91942 0.00024 0.00000 0.01591 0.01560 1.93502 A93 1.92453 0.00000 0.00000 -0.00542 -0.00591 1.91862 D1 -1.04794 0.00032 0.00000 0.00117 0.00155 -1.04639 D2 0.27992 -0.00031 0.00000 -0.01923 -0.01876 0.26116 D3 2.08138 0.00015 0.00000 0.00438 0.00442 2.08580 D4 0.98824 0.00043 0.00000 0.00912 0.00928 0.99752 D5 2.31610 -0.00021 0.00000 -0.01128 -0.01103 2.30507 D6 -2.16562 0.00025 0.00000 0.01232 0.01215 -2.15348 D7 -1.03582 0.00027 0.00000 0.00341 0.00390 -1.03192 D8 0.29204 -0.00036 0.00000 -0.01698 -0.01641 0.27563 D9 2.09351 0.00009 0.00000 0.00662 0.00677 2.10027 D10 -3.14079 -0.00003 0.00000 -0.01189 -0.01165 3.13074 D11 -1.81293 -0.00066 0.00000 -0.03229 -0.03196 -1.84489 D12 -0.01147 -0.00021 0.00000 -0.00868 -0.00878 -0.02025 D13 0.93721 0.00048 0.00000 0.01860 0.01821 0.95542 D14 -1.08474 -0.00007 0.00000 0.00524 0.00450 -1.08024 D15 3.07094 0.00033 0.00000 0.01561 0.01532 3.08626 D16 -0.82879 -0.00016 0.00000 0.00064 0.00063 -0.82816 D17 -2.94670 -0.00023 0.00000 0.00995 0.01015 -2.93656 D18 1.28680 -0.00030 0.00000 0.00903 0.00915 1.29595 D19 -0.29228 0.00007 0.00000 0.00208 0.00242 -0.28986 D20 1.18135 -0.00004 0.00000 0.01360 0.01340 1.19475 D21 -0.93656 -0.00011 0.00000 0.02291 0.02292 -0.91364 D22 -2.98624 -0.00018 0.00000 0.02199 0.02192 -2.96432 D23 1.71786 0.00019 0.00000 0.01504 0.01519 1.73305 D24 1.08162 0.00036 0.00000 0.02372 0.02390 1.10552 D25 -1.03629 0.00028 0.00000 0.03304 0.03342 -1.00288 D26 -3.08597 0.00021 0.00000 0.03212 0.03242 -3.05355 D27 1.61813 0.00058 0.00000 0.02516 0.02569 1.64382 D28 1.62221 -0.00004 0.00000 0.00708 0.00681 1.62902 D29 -0.49570 -0.00011 0.00000 0.01639 0.01632 -0.47937 D30 -2.54537 -0.00019 0.00000 0.01547 0.01532 -2.53005 D31 2.15873 0.00018 0.00000 0.00852 0.00859 2.16732 D32 -2.99816 0.00018 0.00000 0.01987 0.01962 -2.97854 D33 1.16712 0.00010 0.00000 0.02918 0.02913 1.19625 D34 -0.88256 0.00003 0.00000 0.02826 0.02813 -0.85443 D35 -2.46165 0.00040 0.00000 0.02131 0.02140 -2.44024 D36 -1.42096 -0.00025 0.00000 0.01238 0.01206 -1.40889 D37 2.40926 -0.00040 0.00000 -0.01480 -0.01546 2.39380 D38 -2.09756 0.00023 0.00000 0.02829 0.02861 -2.06895 D39 1.73266 0.00007 0.00000 0.00110 0.00108 1.73374 D40 2.57028 0.00016 0.00000 0.02296 0.02332 2.59361 D41 0.11731 0.00001 0.00000 -0.00422 -0.00420 0.11311 D42 0.00636 -0.00011 0.00000 -0.00878 -0.00899 -0.00263 D43 1.20221 -0.00002 0.00000 -0.02257 -0.02291 1.17930 D44 1.49356 -0.00059 0.00000 -0.03687 -0.03750 1.45606 D45 3.11421 -0.00006 0.00000 0.00511 0.00471 3.11892 D46 -1.09419 -0.00008 0.00000 0.00159 0.00166 -1.09254 D47 0.10165 0.00002 0.00000 -0.01220 -0.01227 0.08939 D48 0.39300 -0.00055 0.00000 -0.02650 -0.02685 0.36615 D49 2.01365 -0.00002 0.00000 0.01548 0.01536 2.02901 D50 -3.12213 0.00008 0.00000 -0.01209 -0.01197 -3.13409 D51 -1.92628 0.00017 0.00000 -0.02588 -0.02589 -1.95217 D52 -1.63493 -0.00040 0.00000 -0.04018 -0.04048 -1.67541 D53 -0.01429 0.00013 0.00000 0.00180 0.00174 -0.01255 D54 -1.67270 0.00031 0.00000 -0.00151 -0.00219 -1.67490 D55 2.51951 0.00012 0.00000 0.00583 0.00579 2.52530 D56 1.35769 0.00037 0.00000 0.01520 0.01544 1.37314 D57 -2.75372 0.00064 0.00000 0.01434 0.01457 -2.73916 D58 -2.63029 0.00045 0.00000 0.02588 0.02591 -2.60438 D59 -0.45852 0.00071 0.00000 0.02502 0.02503 -0.43349 D60 1.08284 0.00037 0.00000 0.00653 0.00599 1.08882 D61 -1.12425 0.00031 0.00000 -0.00668 -0.00343 -1.12767 D62 1.20728 0.00023 0.00000 -0.00090 -0.00169 1.20560 D63 -3.13937 0.00015 0.00000 0.00505 0.00414 -3.13523 D64 -0.18612 -0.00041 0.00000 -0.00360 -0.00362 -0.18974 D65 -2.39320 -0.00047 0.00000 -0.01681 -0.01303 -2.40623 D66 -0.06167 -0.00056 0.00000 -0.01104 -0.01129 -0.07297 D67 1.87486 -0.00064 0.00000 -0.00508 -0.00546 1.86940 D68 -2.02798 0.00033 0.00000 -0.00640 -0.00666 -2.03463 D69 2.04813 0.00027 0.00000 -0.01961 -0.01607 2.03206 D70 -1.90353 0.00018 0.00000 -0.01383 -0.01433 -1.91786 D71 0.03301 0.00011 0.00000 -0.00788 -0.00850 0.02450 D72 -1.41976 -0.00021 0.00000 0.01027 0.00949 -1.41027 D73 -2.46728 -0.00009 0.00000 0.00996 0.00962 -2.45766 D74 1.40803 0.00003 0.00000 0.01702 0.01751 1.42553 D75 2.69318 -0.00040 0.00000 0.01056 0.01084 2.70402 D76 -2.78656 0.00000 0.00000 0.01178 0.01217 -2.77439 D77 -2.38031 -0.00003 0.00000 0.01746 0.01703 -2.36327 D78 -2.22136 -0.00049 0.00000 0.00299 0.00221 -2.21915 D79 -1.09799 0.00015 0.00000 0.00711 0.00779 -1.09020 D80 0.89794 0.00065 0.00000 0.03873 0.03675 0.93469 D81 -2.17836 -0.00042 0.00000 -0.00969 -0.00808 -2.18644 D82 3.10963 -0.00007 0.00000 0.00557 0.00633 3.11596 D83 1.18855 0.00022 0.00000 0.01530 0.01358 1.20213 D84 -2.97770 0.00031 0.00000 0.01611 0.01467 -2.96303 D85 -0.89091 0.00011 0.00000 0.02763 0.02557 -0.86533 D86 -0.81792 -0.00053 0.00000 -0.01771 -0.01683 -0.83475 D87 1.29901 -0.00045 0.00000 -0.01690 -0.01573 1.28328 D88 -2.89738 -0.00065 0.00000 -0.00538 -0.00484 -2.90221 D89 -0.33079 -0.00125 0.00000 -0.06702 -0.06822 -0.39901 D90 1.78614 -0.00116 0.00000 -0.06621 -0.06712 1.71902 D91 -2.41025 -0.00136 0.00000 -0.05469 -0.05622 -2.46647 D92 -1.32446 -0.00046 0.00000 0.00089 0.00211 -1.32235 D93 0.79248 -0.00038 0.00000 0.00170 0.00321 0.79568 D94 2.87927 -0.00058 0.00000 0.01322 0.01411 2.89338 D95 1.09171 -0.00112 0.00000 0.13601 0.13623 1.22794 D96 -3.07454 -0.00104 0.00000 0.13682 0.13732 -2.93722 D97 -0.98775 -0.00124 0.00000 0.14834 0.14822 -0.83953 D98 -3.04313 0.00044 0.00000 0.01178 0.01165 -3.03148 D99 -0.92619 0.00053 0.00000 0.01259 0.01275 -0.91344 D100 1.16060 0.00033 0.00000 0.02411 0.02365 1.18425 D101 0.58173 0.00110 0.00000 0.05491 0.05560 0.63733 D102 2.05911 0.00151 0.00000 0.07634 0.07672 2.13583 D103 1.77604 -0.00021 0.00000 -0.02923 -0.02912 1.74692 D104 -3.02976 0.00020 0.00000 -0.00781 -0.00800 -3.03775 D105 2.46471 0.00020 0.00000 0.00249 0.00325 2.46797 D106 0.52245 0.00134 0.00000 -0.12709 -0.12740 0.39505 D107 2.95307 0.00043 0.00000 -0.00418 -0.00369 2.94939 D108 0.10904 -0.00063 0.00000 -0.02334 -0.02352 0.08552 D109 2.13160 0.00048 0.00000 0.00895 0.00874 2.14034 D110 -2.03597 -0.00065 0.00000 -0.02246 -0.02286 -2.05882 D111 -1.80049 -0.00134 0.00000 -0.03648 -0.03670 -1.83719 D112 0.22206 -0.00023 0.00000 -0.00419 -0.00443 0.21763 D113 2.33768 -0.00135 0.00000 -0.03560 -0.03603 2.30166 D114 2.33940 -0.00011 0.00000 0.00845 0.00821 2.34761 D115 -1.92123 0.00100 0.00000 0.04074 0.04048 -1.88076 D116 0.19439 -0.00013 0.00000 0.00933 0.00888 0.20327 D117 1.50368 0.00017 0.00000 0.00634 0.00662 1.51030 D118 -0.21482 0.00023 0.00000 -0.01285 -0.01284 -0.22766 D119 2.76102 0.00095 0.00000 0.02173 0.02217 2.78319 D120 2.46592 0.00081 0.00000 0.01213 0.01230 2.47822 D121 1.70086 0.00032 0.00000 0.00696 0.00728 1.70814 D122 -2.60644 -0.00113 0.00000 -0.04002 -0.03973 -2.64617 D123 1.95825 -0.00107 0.00000 -0.05921 -0.05919 1.89906 D124 -1.34910 -0.00035 0.00000 -0.02464 -0.02418 -1.37328 D125 -1.64420 -0.00049 0.00000 -0.03423 -0.03405 -1.67825 D126 -2.40926 -0.00098 0.00000 -0.03940 -0.03907 -2.44833 D127 -1.48886 -0.00033 0.00000 -0.00584 -0.00569 -1.49455 D128 -0.17326 -0.00015 0.00000 0.01939 0.01949 -0.15377 D129 2.98614 -0.00020 0.00000 0.00033 0.00046 2.98660 D130 2.65113 0.00069 0.00000 0.02737 0.02704 2.67816 D131 -2.31646 0.00088 0.00000 0.05260 0.05222 -2.26424 D132 0.84295 0.00082 0.00000 0.03354 0.03319 0.87614 D133 -0.23270 -0.00012 0.00000 -0.00404 -0.00340 -0.23610 D134 -2.35092 -0.00008 0.00000 -0.00678 -0.00668 -2.35760 D135 1.87518 -0.00012 0.00000 -0.01343 -0.01311 1.86208 D136 -0.24303 -0.00008 0.00000 -0.01618 -0.01639 -0.25942 D137 -2.32737 -0.00040 0.00000 -0.01222 -0.01201 -2.33937 D138 1.83760 -0.00036 0.00000 -0.01496 -0.01529 1.82231 D139 0.36863 -0.00005 0.00000 0.00822 0.00801 0.37664 D140 -0.57382 0.00048 0.00000 0.04198 0.04180 -0.53201 D141 1.05463 -0.00093 0.00000 -0.00774 -0.00756 1.04706 D142 0.11218 -0.00040 0.00000 0.02602 0.02623 0.13841 D143 -1.94816 -0.00138 0.00000 -0.03382 -0.03486 -1.98302 D144 -2.89061 -0.00084 0.00000 -0.00006 -0.00107 -2.89168 D145 0.22009 0.00016 0.00000 0.02078 0.02100 0.24109 D146 -0.72236 0.00069 0.00000 0.05454 0.05479 -0.66757 D147 -0.56616 -0.00012 0.00000 0.00358 0.00330 -0.56286 D148 -1.50861 0.00041 0.00000 0.03735 0.03709 -1.47152 D149 2.59268 0.00079 0.00000 0.01879 0.01848 2.61116 D150 -2.90429 0.00094 0.00000 0.00828 0.00707 -2.89722 D151 -0.04480 -0.00023 0.00000 -0.02450 -0.02435 -0.06915 D152 -0.72559 0.00058 0.00000 -0.00436 -0.00412 -0.72971 D153 2.40136 0.00064 0.00000 0.01142 0.01151 2.41287 D154 0.72331 -0.00052 0.00000 -0.04873 -0.04886 0.67445 D155 0.04252 0.00029 0.00000 -0.02859 -0.02863 0.01389 D156 -3.11371 0.00035 0.00000 -0.01281 -0.01299 -3.12671 D157 -1.01572 0.00023 0.00000 0.00641 0.00613 -1.00959 D158 3.12363 0.00008 0.00000 -0.00333 -0.00348 3.12015 D159 -3.03767 -0.00033 0.00000 -0.00695 -0.00758 -3.04525 D160 1.10169 -0.00047 0.00000 -0.01668 -0.01719 1.08449 D161 1.11800 0.00008 0.00000 0.00342 0.00324 1.12125 D162 -1.02582 -0.00007 0.00000 -0.00632 -0.00637 -1.03220 D163 0.82523 0.00023 0.00000 0.00855 0.00816 0.83339 D164 2.93754 0.00048 0.00000 0.01027 0.01057 2.94810 D165 2.82116 0.00074 0.00000 0.04018 0.03712 2.85828 D166 -1.34972 0.00099 0.00000 0.04189 0.03953 -1.31019 D167 -1.25034 0.00001 0.00000 0.00702 0.00669 -1.24364 D168 0.86197 0.00026 0.00000 0.00873 0.00910 0.87107 D169 -2.20249 0.00010 0.00000 -0.01810 -0.01831 -2.22081 D170 0.77334 0.00082 0.00000 0.01648 0.01670 0.79004 D171 1.83995 0.00022 0.00000 0.02225 0.02268 1.86262 D172 -1.28384 0.00016 0.00000 0.00320 0.00365 -1.28019 D173 1.83678 -0.00008 0.00000 -0.00917 -0.00870 1.82808 D174 -2.33852 -0.00008 0.00000 -0.01856 -0.01841 -2.35693 D175 -0.25789 -0.00036 0.00000 -0.01735 -0.01731 -0.27520 Item Value Threshold Converged? Maximum Force 0.003347 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.079818 0.001800 NO RMS Displacement 0.013963 0.001200 NO Predicted change in Energy=-1.218093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536799 0.820859 2.546087 2 6 0 -0.839940 2.156543 2.646099 3 6 0 0.503930 2.071718 2.557857 4 6 0 0.972129 0.630053 2.381664 5 6 0 0.374989 0.184179 1.072524 6 6 0 -1.166310 0.220998 1.176038 7 6 0 -0.980648 -0.097306 3.660882 8 6 0 0.556339 -0.046346 3.688568 9 6 0 0.704617 1.333298 0.112209 10 8 0 -0.455267 1.774566 -0.526792 11 6 0 -1.568867 1.148495 0.048030 12 8 0 -2.649064 1.440839 -0.437596 13 1 0 -1.634045 -0.786940 1.042503 14 1 0 0.765920 -0.782610 0.681601 15 8 0 1.737160 1.959331 -0.069069 16 1 0 -2.648504 0.916387 2.633088 17 1 0 -1.322707 -1.145754 3.470396 18 1 0 0.996585 -1.068609 3.783187 19 1 0 2.093686 0.578054 2.316692 20 1 0 1.235420 2.880968 2.580649 21 1 0 -1.426753 3.071431 2.768407 22 1 0 -1.404180 0.233119 4.640810 23 1 0 0.901565 0.567991 4.556036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509857 0.000000 3 C 2.393609 1.349432 0.000000 4 C 2.521540 2.384049 1.525992 0.000000 5 C 2.496334 2.800430 2.405336 1.506395 0.000000 6 C 1.540822 2.452332 2.850314 2.488731 1.545210 7 C 1.547610 2.475766 2.850491 2.445156 2.935401 8 C 2.537427 2.808746 2.401551 1.529182 2.632435 9 C 3.348179 3.079608 2.562564 2.390929 1.533406 10 O 3.394386 3.218869 3.243982 3.436056 2.403428 11 C 2.519655 2.880531 3.383498 3.488737 2.399598 12 O 3.244052 3.646140 4.394556 4.660326 3.606183 13 H 2.203461 3.444737 3.878036 3.254745 2.231635 14 H 3.368967 3.882867 3.425808 2.219989 1.113701 15 O 4.342116 3.748663 2.904174 2.891080 2.511953 16 H 1.119188 2.192957 3.358316 3.640630 3.480373 17 H 2.183517 3.437687 3.810703 3.099210 3.225009 18 H 3.393897 3.881674 3.406728 2.202344 3.050172 19 H 3.645819 3.347581 2.194656 1.124640 2.158010 20 H 3.454048 2.199135 1.091092 2.274980 3.207405 21 H 2.264202 1.093768 2.184329 3.444492 3.802435 22 H 2.179654 2.827862 3.370464 3.302748 3.987544 23 H 3.170088 3.033842 2.532199 2.176402 3.543932 6 7 8 9 10 6 C 0.000000 7 C 2.512019 0.000000 8 C 3.058072 1.538081 0.000000 9 C 2.422666 4.180888 3.836111 0.000000 10 O 2.412216 4.616984 4.701949 1.395840 0.000000 11 C 1.514828 3.866616 4.381514 2.281885 1.400889 12 O 2.508065 4.684765 5.432455 3.400151 2.220828 13 H 1.119172 2.785396 3.513962 3.290926 3.226998 14 H 2.232758 3.520832 3.102879 2.192038 3.080692 15 O 3.605860 5.052600 4.420058 1.221034 2.247306 16 H 2.191680 2.205828 3.508834 4.215692 3.941015 17 H 2.675173 1.119166 2.187947 4.640383 5.025757 18 H 3.624697 2.206318 1.117046 4.396644 5.363528 19 H 3.472197 3.422643 2.152987 2.712868 4.001775 20 H 3.849244 3.866261 3.202780 2.961457 3.706580 21 H 3.275429 3.322110 3.807871 3.823510 3.672054 22 H 3.472950 1.117506 2.197385 5.115237 5.475455 23 H 3.977550 2.187841 1.117628 4.513544 5.397403 11 12 13 14 15 11 C 0.000000 12 O 1.219887 0.000000 13 H 2.176955 2.860761 0.000000 14 H 3.095450 4.225926 2.426954 0.000000 15 O 3.406021 4.432111 4.488053 3.004172 0.000000 16 H 2.811052 3.115148 2.541734 4.284062 5.255800 17 H 4.127561 4.870533 2.473933 3.503086 5.615350 18 H 5.044650 6.115807 3.809318 3.123273 4.955477 19 H 4.345863 5.551953 4.169262 2.507567 2.779729 20 H 4.156880 5.125719 4.904414 4.153145 2.849941 21 H 3.334416 3.798859 4.231872 4.900633 4.392992 22 H 4.686008 5.366427 3.747156 4.627783 5.918682 23 H 5.173214 6.189119 4.539832 4.105334 4.901597 16 17 18 19 20 16 H 0.000000 17 H 2.590608 0.000000 18 H 4.306926 2.341560 0.000000 19 H 4.764760 3.996784 2.462871 0.000000 20 H 4.352837 4.852850 4.135492 2.471782 0.000000 21 H 2.480967 4.276477 4.903292 4.337564 2.675573 22 H 2.458891 1.810469 2.862462 4.213736 4.268824 23 H 4.052419 3.010469 1.812397 2.536911 3.059980 21 22 23 21 H 0.000000 22 H 3.400356 0.000000 23 H 3.857965 2.331478 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 0.845783 -1.346370 0.301397 2 6 0 0.670361 -0.441436 1.497219 3 6 0 0.848672 0.866043 1.214953 4 6 0 1.188498 1.088805 -0.255946 5 6 0 -0.015824 0.593130 -1.013007 6 6 0 -0.200417 -0.917484 -0.745337 7 6 0 2.260549 -1.108684 -0.279154 8 6 0 2.541909 0.396668 -0.422142 9 6 0 -1.197428 1.241254 -0.281517 10 8 0 -2.131341 0.269136 0.080649 11 6 0 -1.603326 -1.001952 -0.180168 12 8 0 -2.335403 -1.942297 0.080484 13 1 0 -0.112377 -1.536266 -1.673725 14 1 0 -0.030709 0.852266 -2.096038 15 8 0 -1.369890 2.383234 0.114796 16 1 0 0.703995 -2.425238 0.563165 17 1 0 2.329064 -1.604801 -1.280007 18 1 0 3.008220 0.632361 -1.409459 19 1 0 1.339946 2.182232 -0.471111 20 1 0 0.761259 1.720920 1.887282 21 1 0 0.413621 -0.866818 2.471622 22 1 0 3.009904 -1.587697 0.397480 23 1 0 3.237473 0.732618 0.385583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3421013 0.9275103 0.6849136 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 477.1806174762 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=895364. SCF Done: E(RAM1) = -0.141224964876 A.U. after 12 cycles Convg = 0.6764D-08 -V/T = 0.9970 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 -0.001221575 0.001221828 0.005352400 2 6 0.004986845 -0.001258946 0.003325194 3 6 -0.008686198 -0.002851217 0.002812214 4 6 0.035983573 0.020938817 0.029119009 5 6 -0.004058227 -0.000817580 -0.005461846 6 6 0.001204340 -0.001081221 -0.000553143 7 6 0.000656927 0.000235049 -0.003745735 8 6 -0.024419576 -0.009436476 -0.016603029 9 6 -0.003398865 -0.004602931 -0.001810174 10 8 0.001860710 -0.000023802 -0.001941046 11 6 -0.002003643 -0.000830680 -0.001050118 12 8 0.000867106 0.000107981 -0.000171299 13 1 0.000539931 0.001270072 0.000023107 14 1 0.000058617 -0.001065474 0.001978432 15 8 -0.004307830 -0.003473875 -0.009559142 16 1 0.000802293 -0.000083537 0.000304290 17 1 -0.000411140 0.000271859 0.000326396 18 1 -0.001071692 0.000426214 -0.000895355 19 1 0.000408951 0.001180733 -0.002595108 20 1 -0.000814739 0.000625981 0.000814807 21 1 0.000397922 -0.000687841 0.000416062 22 1 0.000551364 0.000127522 0.000206598 23 1 0.002074906 -0.000192476 -0.000292512 ------------------------------------------------------------------- Cartesian Forces: Max 0.035983573 RMS 0.007580370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004832204 RMS 0.000737531 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 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 --- -0.00744 0.00140 0.00928 0.01531 0.02344 Eigenvalues --- 0.02654 0.02703 0.02841 0.03058 0.03094 Eigenvalues --- 0.03403 0.03567 0.03696 0.03716 0.03869 Eigenvalues --- 0.04051 0.04119 0.04565 0.04722 0.04835 Eigenvalues --- 0.04900 0.05117 0.05624 0.06045 0.06219 Eigenvalues --- 0.06518 0.06834 0.06893 0.07309 0.07803 Eigenvalues --- 0.08191 0.08329 0.08807 0.09198 0.09623 Eigenvalues --- 0.10669 0.10858 0.12169 0.14047 0.14325 Eigenvalues --- 0.16691 0.18679 0.19947 0.21328 0.24029 Eigenvalues --- 0.24983 0.25035 0.26476 0.27118 0.27342 Eigenvalues --- 0.29783 0.31861 0.33709 0.33732 0.34254 Eigenvalues --- 0.35116 0.37228 0.37340 0.37614 0.40764 Eigenvalues --- 0.67053 0.80040 1.002381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D106 D97 D96 D95 R39 1 0.48309 -0.47300 -0.45783 -0.45523 0.11315 D89 D90 D101 D102 D91 1 0.08935 0.08674 -0.07707 -0.07264 0.07157 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01126 -0.00964 0.00014 -0.00744 2 R2 -0.00802 -0.00639 0.00368 0.00140 3 R3 -0.00770 -0.02398 -0.00156 0.00928 4 R4 -0.01180 -0.00977 0.00291 0.01531 5 R5 -0.00184 0.01322 -0.00033 0.02344 6 R6 0.00134 -0.00131 0.00060 0.02654 7 R7 0.00753 -0.03338 -0.00074 0.02703 8 R8 0.06429 0.00565 -0.00090 0.02841 9 R9 0.03135 0.01908 -0.00015 0.03058 10 R10 -0.00041 -0.00306 -0.00110 0.03094 11 R11 0.01771 0.00047 0.00121 0.03403 12 R12 0.02963 0.01401 -0.00094 0.03567 13 R13 0.06479 0.01969 0.00010 0.03696 14 R14 0.03222 0.02918 0.00141 0.03716 15 R15 -0.00228 -0.00133 0.00048 0.03869 16 R16 0.00926 -0.03531 0.00013 0.04051 17 R17 -0.00426 -0.03926 0.00020 0.04119 18 R18 0.01474 0.02129 -0.00053 0.04565 19 R19 0.01937 -0.01409 -0.00079 0.04722 20 R20 0.02945 0.06222 -0.00015 0.04835 21 R21 0.00119 -0.00800 -0.00024 0.04900 22 R22 0.13784 -0.00988 -0.00108 0.05117 23 R23 -0.13428 0.00358 -0.00152 0.05624 24 R24 -0.00394 0.00167 0.00115 0.06045 25 R25 -0.14280 0.00298 -0.00075 0.06219 26 R26 -0.00733 0.00186 -0.00002 0.06518 27 R27 -0.00035 -0.01955 0.00051 0.06834 28 R28 0.00340 -0.00128 -0.00091 0.06893 29 R29 -0.00169 0.00215 -0.00147 0.07309 30 R30 0.32172 0.00235 -0.00029 0.07803 31 R31 0.00325 -0.00167 0.00023 0.08191 32 R32 0.04727 0.00227 -0.00043 0.08329 33 R33 0.00426 -0.00480 0.00078 0.08807 34 R34 0.00391 -0.00164 0.00030 0.09198 35 R35 0.02387 0.04825 0.00154 0.09623 36 R36 0.03587 0.02189 -0.00227 0.10669 37 R37 0.00955 -0.00678 0.00270 0.10858 38 R38 0.00023 -0.00141 0.00306 0.12169 39 R39 0.04171 0.11315 0.00012 0.14047 40 R40 0.04211 0.03942 0.00098 0.14325 41 R41 -0.04137 0.00051 -0.00019 0.16691 42 A1 -0.00858 0.00484 0.00008 0.18679 43 A2 0.03536 -0.00333 -0.00041 0.19947 44 A3 -0.01177 0.00067 -0.00090 0.21328 45 A4 -0.01153 -0.00263 -0.00012 0.24029 46 A5 -0.00617 -0.00683 -0.00087 0.24983 47 A6 -0.02334 0.00772 -0.00075 0.25035 48 A7 -0.05415 -0.00210 -0.00234 0.26476 49 A8 -0.01604 -0.01184 0.00185 0.27118 50 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0.000001000.00000 98 A57 0.14594 0.01679 0.000001000.00000 99 A58 0.01216 0.00440 0.000001000.00000 100 A59 -0.03232 0.01166 0.000001000.00000 101 A60 0.08319 -0.01094 0.000001000.00000 102 A61 -0.20513 -0.00733 0.000001000.00000 103 A62 -0.06664 -0.00310 0.000001000.00000 104 A63 0.01517 -0.00256 0.000001000.00000 105 A64 -0.00255 -0.01553 0.000001000.00000 106 A65 -0.00352 -0.00793 0.000001000.00000 107 A66 0.01013 0.00023 0.000001000.00000 108 A67 -0.00225 -0.00183 0.000001000.00000 109 A68 0.01744 0.01144 0.000001000.00000 110 A69 -0.01047 0.01313 0.000001000.00000 111 A70 -0.01737 -0.02176 0.000001000.00000 112 A71 -0.00965 -0.01835 0.000001000.00000 113 A72 -0.00488 -0.02607 0.000001000.00000 114 A73 0.00952 -0.00580 0.000001000.00000 115 A74 0.01975 0.00393 0.000001000.00000 116 A75 -0.00492 -0.00402 0.000001000.00000 117 A76 -0.01251 -0.00675 0.000001000.00000 118 A77 -0.01256 -0.00342 0.000001000.00000 119 A78 -0.00590 -0.00567 0.000001000.00000 120 A79 0.00870 -0.00174 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144 D10 -0.00321 -0.00070 0.000001000.00000 145 D11 -0.00752 0.00547 0.000001000.00000 146 D12 -0.00585 -0.00585 0.000001000.00000 147 D13 0.03414 -0.01721 0.000001000.00000 148 D14 0.00036 -0.01238 0.000001000.00000 149 D15 0.00107 -0.01287 0.000001000.00000 150 D16 0.05936 0.01773 0.000001000.00000 151 D17 -0.07407 0.02372 0.000001000.00000 152 D18 -0.03505 0.01642 0.000001000.00000 153 D19 -0.00880 0.01327 0.000001000.00000 154 D20 0.06500 0.01803 0.000001000.00000 155 D21 -0.06843 0.02403 0.000001000.00000 156 D22 -0.02942 0.01673 0.000001000.00000 157 D23 -0.00316 0.01357 0.000001000.00000 158 D24 0.09424 0.03475 0.000001000.00000 159 D25 -0.03919 0.04074 0.000001000.00000 160 D26 -0.00018 0.03344 0.000001000.00000 161 D27 0.02608 0.03029 0.000001000.00000 162 D28 0.05414 0.00957 0.000001000.00000 163 D29 -0.07929 0.01556 0.000001000.00000 164 D30 -0.04027 0.00826 0.000001000.00000 165 D31 -0.01402 0.00511 0.000001000.00000 166 D32 0.04111 0.02320 0.000001000.00000 167 D33 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0.000001000.00000 214 D80 0.01489 -0.03538 0.000001000.00000 215 D81 -0.00738 0.00661 0.000001000.00000 216 D82 0.00639 -0.01187 0.000001000.00000 217 D83 0.02738 0.02574 0.000001000.00000 218 D84 -0.02688 0.02313 0.000001000.00000 219 D85 -0.09134 0.00796 0.000001000.00000 220 D86 0.01086 0.03804 0.000001000.00000 221 D87 -0.04340 0.03543 0.000001000.00000 222 D88 -0.10786 0.02026 0.000001000.00000 223 D89 -0.03470 0.08935 0.000001000.00000 224 D90 -0.08895 0.08674 0.000001000.00000 225 D91 -0.15342 0.07157 0.000001000.00000 226 D92 0.01814 0.03113 0.000001000.00000 227 D93 -0.03611 0.02852 0.000001000.00000 228 D94 -0.10057 0.01335 0.000001000.00000 229 D95 -0.21857 -0.45523 0.000001000.00000 230 D96 -0.27282 -0.45783 0.000001000.00000 231 D97 -0.33729 -0.47300 0.000001000.00000 232 D98 0.02443 0.00954 0.000001000.00000 233 D99 -0.02982 0.00693 0.000001000.00000 234 D100 -0.09429 -0.00824 0.000001000.00000 235 D101 0.04456 -0.07707 0.000001000.00000 236 D102 0.06439 -0.07264 0.000001000.00000 237 D103 0.00267 -0.00465 0.000001000.00000 238 D104 0.02250 -0.00022 0.000001000.00000 239 D105 0.00621 0.01111 0.000001000.00000 240 D106 0.24592 0.48309 0.000001000.00000 241 D107 0.00605 0.00704 0.000001000.00000 242 D108 -0.00106 0.01977 0.000001000.00000 243 D109 0.06507 0.01791 0.000001000.00000 244 D110 0.01632 0.01235 0.000001000.00000 245 D111 -0.05082 -0.00494 0.000001000.00000 246 D112 0.01531 -0.00680 0.000001000.00000 247 D113 -0.03344 -0.01236 0.000001000.00000 248 D114 -0.01572 0.02048 0.000001000.00000 249 D115 0.05041 0.01862 0.000001000.00000 250 D116 0.00166 0.01307 0.000001000.00000 251 D117 -0.00636 0.00844 0.000001000.00000 252 D118 -0.01881 0.01173 0.000001000.00000 253 D119 0.00113 -0.00452 0.000001000.00000 254 D120 -0.00917 0.00826 0.000001000.00000 255 D121 -0.00047 0.00983 0.000001000.00000 256 D122 -0.03244 -0.02513 0.000001000.00000 257 D123 -0.04488 -0.02184 0.000001000.00000 258 D124 -0.02494 -0.03809 0.000001000.00000 259 D125 -0.03524 -0.02531 0.000001000.00000 260 D126 -0.02655 -0.02374 0.000001000.00000 261 D127 -0.00199 0.00588 0.000001000.00000 262 D128 0.00114 -0.00221 0.000001000.00000 263 D129 -0.01271 -0.00044 0.000001000.00000 264 D130 0.03504 0.01664 0.000001000.00000 265 D131 0.03816 0.00855 0.000001000.00000 266 D132 0.02432 0.01032 0.000001000.00000 267 D133 -0.05530 -0.03572 0.000001000.00000 268 D134 -0.09798 -0.02801 0.000001000.00000 269 D135 -0.02487 -0.04439 0.000001000.00000 270 D136 -0.06755 -0.03668 0.000001000.00000 271 D137 0.00899 -0.04408 0.000001000.00000 272 D138 -0.03369 -0.03637 0.000001000.00000 273 D139 0.01652 0.00825 0.000001000.00000 274 D140 0.03387 0.00241 0.000001000.00000 275 D141 0.01031 -0.00687 0.000001000.00000 276 D142 0.02765 -0.01271 0.000001000.00000 277 D143 -0.00594 0.00412 0.000001000.00000 278 D144 0.01141 -0.00173 0.000001000.00000 279 D145 0.02681 0.01421 0.000001000.00000 280 D146 0.04415 0.00837 0.000001000.00000 281 D147 0.00664 0.00789 0.000001000.00000 282 D148 0.02399 0.00205 0.000001000.00000 283 D149 0.00320 -0.00863 0.000001000.00000 284 D150 -0.01261 -0.02434 0.000001000.00000 285 D151 -0.00817 0.01154 0.000001000.00000 286 D152 0.00975 0.01061 0.000001000.00000 287 D153 0.02104 0.00916 0.000001000.00000 288 D154 -0.02631 0.00998 0.000001000.00000 289 D155 -0.00839 0.00905 0.000001000.00000 290 D156 0.00290 0.00760 0.000001000.00000 291 D157 0.01622 -0.02308 0.000001000.00000 292 D158 0.00312 -0.02423 0.000001000.00000 293 D159 -0.01756 -0.01825 0.000001000.00000 294 D160 -0.03066 -0.01940 0.000001000.00000 295 D161 -0.01686 -0.01874 0.000001000.00000 296 D162 -0.02995 -0.01989 0.000001000.00000 297 D163 -0.03245 -0.00985 0.000001000.00000 298 D164 -0.00096 0.00679 0.000001000.00000 299 D165 0.00701 -0.03474 0.000001000.00000 300 D166 0.03851 -0.01810 0.000001000.00000 301 D167 -0.00148 -0.01122 0.000001000.00000 302 D168 0.03001 0.00542 0.000001000.00000 303 D169 -0.00025 0.00553 0.000001000.00000 304 D170 0.01969 -0.01073 0.000001000.00000 305 D171 0.00251 -0.00198 0.000001000.00000 306 D172 -0.01134 -0.00021 0.000001000.00000 307 D173 -0.21025 -0.03126 0.000001000.00000 308 D174 -0.17981 -0.03993 0.000001000.00000 309 D175 -0.14596 -0.03962 0.000001000.00000 RFO step: Lambda0=2.520192544D-06 Lambda=-3.99177087D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.00185242 RMS(Int)= 0.02313745 Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.02311149 Iteration 3 RMS(Cart)= 0.00001859 RMS(Int)= 0.02308571 Iteration 4 RMS(Cart)= 0.00001847 RMS(Int)= 0.02306009 Iteration 5 RMS(Cart)= 0.00001835 RMS(Int)= 0.02303464 Iteration 6 RMS(Cart)= 0.00001823 RMS(Int)= 0.02300936 Iteration 7 RMS(Cart)= 0.00001811 RMS(Int)= 0.02298423 Iteration 8 RMS(Cart)= 0.00001800 RMS(Int)= 0.02295927 Iteration 9 RMS(Cart)= 0.00001788 RMS(Int)= 0.02293446 Iteration 10 RMS(Cart)= 0.00001777 RMS(Int)= 0.02290982 Iteration 11 RMS(Cart)= 0.00001766 RMS(Int)= 0.02288532 Iteration 12 RMS(Cart)= 0.00001755 RMS(Int)= 0.02286099 Iteration 13 RMS(Cart)= 0.00001744 RMS(Int)= 0.02283680 Iteration 14 RMS(Cart)= 0.00001733 RMS(Int)= 0.02281277 Iteration 15 RMS(Cart)= 0.00001722 RMS(Int)= 0.02278889 Iteration 16 RMS(Cart)= 0.00001711 RMS(Int)= 0.02276516 Iteration 17 RMS(Cart)= 0.00001701 RMS(Int)= 0.02274157 Iteration 18 RMS(Cart)= 0.00001690 RMS(Int)= 0.02271813 Iteration 19 RMS(Cart)= 0.00001680 RMS(Int)= 0.02269484 Iteration 20 RMS(Cart)= 0.00001669 RMS(Int)= 0.02267169 Iteration 21 RMS(Cart)= 0.00001659 RMS(Int)= 0.02264868 Iteration 22 RMS(Cart)= 0.00001649 RMS(Int)= 0.02262581 Iteration 23 RMS(Cart)= 0.00001639 RMS(Int)= 0.02260308 Iteration 24 RMS(Cart)= 0.00001629 RMS(Int)= 0.02258049 Iteration 25 RMS(Cart)= 0.00001619 RMS(Int)= 0.02255804 Iteration 26 RMS(Cart)= 0.00001609 RMS(Int)= 0.02253572 Iteration 27 RMS(Cart)= 0.00001600 RMS(Int)= 0.02251353 Iteration 28 RMS(Cart)= 0.00001590 RMS(Int)= 0.02249148 Iteration 29 RMS(Cart)= 0.00001581 RMS(Int)= 0.02246956 Iteration 30 RMS(Cart)= 0.00001571 RMS(Int)= 0.02244778 Iteration 31 RMS(Cart)= 0.00001562 RMS(Int)= 0.02242612 Iteration 32 RMS(Cart)= 0.00001552 RMS(Int)= 0.02240459 Iteration 33 RMS(Cart)= 0.00001543 RMS(Int)= 0.02238319 Iteration 34 RMS(Cart)= 0.00001534 RMS(Int)= 0.02236191 Iteration 35 RMS(Cart)= 0.00001525 RMS(Int)= 0.02234076 Iteration 36 RMS(Cart)= 0.00001516 RMS(Int)= 0.02231973 Iteration 37 RMS(Cart)= 0.00001507 RMS(Int)= 0.02229883 Iteration 38 RMS(Cart)= 0.00001499 RMS(Int)= 0.02227805 Iteration 39 RMS(Cart)= 0.00001490 RMS(Int)= 0.02225739 Iteration 40 RMS(Cart)= 0.00001481 RMS(Int)= 0.02223685 Iteration 41 RMS(Cart)= 0.00001473 RMS(Int)= 0.02221642 Iteration 42 RMS(Cart)= 0.00001464 RMS(Int)= 0.02219612 Iteration 43 RMS(Cart)= 0.00001456 RMS(Int)= 0.02217593 Iteration 44 RMS(Cart)= 0.00001447 RMS(Int)= 0.02215586 Iteration 45 RMS(Cart)= 0.00001439 RMS(Int)= 0.02213590 Iteration 46 RMS(Cart)= 0.00001431 RMS(Int)= 0.02211606 Iteration 47 RMS(Cart)= 0.00001423 RMS(Int)= 0.02209633 Iteration 48 RMS(Cart)= 0.00001415 RMS(Int)= 0.02207671 Iteration 49 RMS(Cart)= 0.00001407 RMS(Int)= 0.02205720 Iteration 50 RMS(Cart)= 0.00001399 RMS(Int)= 0.02203781 Iteration 51 RMS(Cart)= 0.00001391 RMS(Int)= 0.02201852 Iteration 52 RMS(Cart)= 0.00001383 RMS(Int)= 0.02199934 Iteration 53 RMS(Cart)= 0.00001375 RMS(Int)= 0.02198027 Iteration 54 RMS(Cart)= 0.00001368 RMS(Int)= 0.02196130 Iteration 55 RMS(Cart)= 0.00001360 RMS(Int)= 0.02194244 Iteration 56 RMS(Cart)= 0.00001353 RMS(Int)= 0.02192368 Iteration 57 RMS(Cart)= 0.00001345 RMS(Int)= 0.02190503 Iteration 58 RMS(Cart)= 0.00001338 RMS(Int)= 0.02188648 Iteration 59 RMS(Cart)= 0.00001330 RMS(Int)= 0.02186803 Iteration 60 RMS(Cart)= 0.00001323 RMS(Int)= 0.02184969 Iteration 61 RMS(Cart)= 0.00001316 RMS(Int)= 0.02183144 Iteration 62 RMS(Cart)= 0.00001309 RMS(Int)= 0.02181330 Iteration 63 RMS(Cart)= 0.00001302 RMS(Int)= 0.02179525 Iteration 64 RMS(Cart)= 0.00001294 RMS(Int)= 0.02177730 Iteration 65 RMS(Cart)= 0.00001287 RMS(Int)= 0.02175945 Iteration 66 RMS(Cart)= 0.00001280 RMS(Int)= 0.02174170 Iteration 67 RMS(Cart)= 0.00001274 RMS(Int)= 0.02172404 Iteration 68 RMS(Cart)= 0.00001267 RMS(Int)= 0.02170647 Iteration 69 RMS(Cart)= 0.00001260 RMS(Int)= 0.02168900 Iteration 70 RMS(Cart)= 0.00001253 RMS(Int)= 0.02167163 Iteration 71 RMS(Cart)= 0.00001247 RMS(Int)= 0.02165434 Iteration 72 RMS(Cart)= 0.00001240 RMS(Int)= 0.02163715 Iteration 73 RMS(Cart)= 0.00001233 RMS(Int)= 0.02162005 Iteration 74 RMS(Cart)= 0.00001227 RMS(Int)= 0.02160304 Iteration 75 RMS(Cart)= 0.00001220 RMS(Int)= 0.02158612 Iteration 76 RMS(Cart)= 0.00001214 RMS(Int)= 0.02156929 Iteration 77 RMS(Cart)= 0.00001207 RMS(Int)= 0.02155255 Iteration 78 RMS(Cart)= 0.00001201 RMS(Int)= 0.02153590 Iteration 79 RMS(Cart)= 0.00001195 RMS(Int)= 0.02151933 Iteration 80 RMS(Cart)= 0.00001189 RMS(Int)= 0.02150285 Iteration 81 RMS(Cart)= 0.00001182 RMS(Int)= 0.02148646 Iteration 82 RMS(Cart)= 0.00001176 RMS(Int)= 0.02147015 Iteration 83 RMS(Cart)= 0.00001170 RMS(Int)= 0.02145392 Iteration 84 RMS(Cart)= 0.00001164 RMS(Int)= 0.02143778 Iteration 85 RMS(Cart)= 0.00001158 RMS(Int)= 0.02142173 Iteration 86 RMS(Cart)= 0.00001152 RMS(Int)= 0.02140575 Iteration 87 RMS(Cart)= 0.00001146 RMS(Int)= 0.02138986 Iteration 88 RMS(Cart)= 0.00001140 RMS(Int)= 0.02137405 Iteration 89 RMS(Cart)= 0.00001135 RMS(Int)= 0.02135832 Iteration 90 RMS(Cart)= 0.00001129 RMS(Int)= 0.02134267 Iteration 91 RMS(Cart)= 0.00001123 RMS(Int)= 0.02132710 Iteration 92 RMS(Cart)= 0.00001117 RMS(Int)= 0.02131161 Iteration 93 RMS(Cart)= 0.00001112 RMS(Int)= 0.02129619 Iteration 94 RMS(Cart)= 0.00001106 RMS(Int)= 0.02128086 Iteration 95 RMS(Cart)= 0.00001100 RMS(Int)= 0.02126560 Iteration 96 RMS(Cart)= 0.00001095 RMS(Int)= 0.02125042 Iteration 97 RMS(Cart)= 0.00001089 RMS(Int)= 0.02123532 Iteration 98 RMS(Cart)= 0.00001084 RMS(Int)= 0.02122029 Iteration 99 RMS(Cart)= 0.00001079 RMS(Int)= 0.02120533 Iteration100 RMS(Cart)= 0.00001073 RMS(Int)= 0.02119045 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00166718 RMS(Int)= 0.02082362 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.02081023 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.02079691 Iteration 4 RMS(Cart)= 0.00000956 RMS(Int)= 0.02078365 Iteration 5 RMS(Cart)= 0.00000951 RMS(Int)= 0.02077045 Iteration 6 RMS(Cart)= 0.00000947 RMS(Int)= 0.02075732 Iteration 7 RMS(Cart)= 0.00000943 RMS(Int)= 0.02074425 Iteration 8 RMS(Cart)= 0.00000938 RMS(Int)= 0.02073123 Iteration 9 RMS(Cart)= 0.00000934 RMS(Int)= 0.02071828 Iteration 10 RMS(Cart)= 0.00000929 RMS(Int)= 0.02070539 Iteration 11 RMS(Cart)= 0.00000925 RMS(Int)= 0.02069256 Iteration 12 RMS(Cart)= 0.00000921 RMS(Int)= 0.02067979 Iteration 13 RMS(Cart)= 0.00000916 RMS(Int)= 0.02066708 Iteration 14 RMS(Cart)= 0.00000912 RMS(Int)= 0.02065443 Iteration 15 RMS(Cart)= 0.00000908 RMS(Int)= 0.02064183 Iteration 16 RMS(Cart)= 0.00000904 RMS(Int)= 0.02062930 Iteration 17 RMS(Cart)= 0.00000900 RMS(Int)= 0.02061682 Iteration 18 RMS(Cart)= 0.00000896 RMS(Int)= 0.02060440 Iteration 19 RMS(Cart)= 0.00000891 RMS(Int)= 0.02059203 Iteration 20 RMS(Cart)= 0.00000887 RMS(Int)= 0.02057972 Iteration 21 RMS(Cart)= 0.00000883 RMS(Int)= 0.02056747 Iteration 22 RMS(Cart)= 0.00000879 RMS(Int)= 0.02055528 Iteration 23 RMS(Cart)= 0.00000875 RMS(Int)= 0.02054314 Iteration 24 RMS(Cart)= 0.00000871 RMS(Int)= 0.02053105 Iteration 25 RMS(Cart)= 0.00000867 RMS(Int)= 0.02051902 Iteration 26 RMS(Cart)= 0.00000863 RMS(Int)= 0.02050705 Iteration 27 RMS(Cart)= 0.00000860 RMS(Int)= 0.02049513 Iteration 28 RMS(Cart)= 0.00000856 RMS(Int)= 0.02048326 Iteration 29 RMS(Cart)= 0.00000852 RMS(Int)= 0.02047144 Iteration 30 RMS(Cart)= 0.00000848 RMS(Int)= 0.02045968 Iteration 31 RMS(Cart)= 0.00000844 RMS(Int)= 0.02044797 Iteration 32 RMS(Cart)= 0.00000840 RMS(Int)= 0.02043632 Iteration 33 RMS(Cart)= 0.00000837 RMS(Int)= 0.02042471 Iteration 34 RMS(Cart)= 0.00000833 RMS(Int)= 0.02041316 Iteration 35 RMS(Cart)= 0.00000829 RMS(Int)= 0.02040166 Iteration 36 RMS(Cart)= 0.00000826 RMS(Int)= 0.02039021 Iteration 37 RMS(Cart)= 0.00000822 RMS(Int)= 0.02037881 Iteration 38 RMS(Cart)= 0.00000818 RMS(Int)= 0.02036746 Iteration 39 RMS(Cart)= 0.00000815 RMS(Int)= 0.02035616 Iteration 40 RMS(Cart)= 0.00000811 RMS(Int)= 0.02034491 Iteration 41 RMS(Cart)= 0.00000807 RMS(Int)= 0.02033372 Iteration 42 RMS(Cart)= 0.00000804 RMS(Int)= 0.02032256 Iteration 43 RMS(Cart)= 0.00000800 RMS(Int)= 0.02031146 Iteration 44 RMS(Cart)= 0.00000797 RMS(Int)= 0.02030041 Iteration 45 RMS(Cart)= 0.00000793 RMS(Int)= 0.02028941 Iteration 46 RMS(Cart)= 0.00000790 RMS(Int)= 0.02027845 Iteration 47 RMS(Cart)= 0.00000787 RMS(Int)= 0.02026754 Iteration 48 RMS(Cart)= 0.00000783 RMS(Int)= 0.02025668 Iteration 49 RMS(Cart)= 0.00000780 RMS(Int)= 0.02024587 Iteration 50 RMS(Cart)= 0.00000776 RMS(Int)= 0.02023510 Iteration 51 RMS(Cart)= 0.00000773 RMS(Int)= 0.02022438 Iteration 52 RMS(Cart)= 0.00000770 RMS(Int)= 0.02021370 Iteration 53 RMS(Cart)= 0.00000766 RMS(Int)= 0.02020308 Iteration 54 RMS(Cart)= 0.00000763 RMS(Int)= 0.02019249 Iteration 55 RMS(Cart)= 0.00000760 RMS(Int)= 0.02018196 Iteration 56 RMS(Cart)= 0.00000757 RMS(Int)= 0.02017146 Iteration 57 RMS(Cart)= 0.00000753 RMS(Int)= 0.02016102 Iteration 58 RMS(Cart)= 0.00000750 RMS(Int)= 0.02015061 Iteration 59 RMS(Cart)= 0.00000747 RMS(Int)= 0.02014025 Iteration 60 RMS(Cart)= 0.00000744 RMS(Int)= 0.02012994 Iteration 61 RMS(Cart)= 0.00000741 RMS(Int)= 0.02011967 Iteration 62 RMS(Cart)= 0.00000737 RMS(Int)= 0.02010944 Iteration 63 RMS(Cart)= 0.00000734 RMS(Int)= 0.02009926 Iteration 64 RMS(Cart)= 0.00000731 RMS(Int)= 0.02008912 Iteration 65 RMS(Cart)= 0.00000728 RMS(Int)= 0.02007902 Iteration 66 RMS(Cart)= 0.00000725 RMS(Int)= 0.02006897 Iteration 67 RMS(Cart)= 0.00000722 RMS(Int)= 0.02005895 Iteration 68 RMS(Cart)= 0.00000719 RMS(Int)= 0.02004898 Iteration 69 RMS(Cart)= 0.00000716 RMS(Int)= 0.02003905 Iteration 70 RMS(Cart)= 0.00000713 RMS(Int)= 0.02002917 Iteration 71 RMS(Cart)= 0.00000710 RMS(Int)= 0.02001932 Iteration 72 RMS(Cart)= 0.00000707 RMS(Int)= 0.02000952 Iteration 73 RMS(Cart)= 0.00000704 RMS(Int)= 0.01999975 Iteration 74 RMS(Cart)= 0.00000701 RMS(Int)= 0.01999003 Iteration 75 RMS(Cart)= 0.00000698 RMS(Int)= 0.01998035 Iteration 76 RMS(Cart)= 0.00000695 RMS(Int)= 0.01997070 Iteration 77 RMS(Cart)= 0.00000692 RMS(Int)= 0.01996110 Iteration 78 RMS(Cart)= 0.00000690 RMS(Int)= 0.01995154 Iteration 79 RMS(Cart)= 0.00000687 RMS(Int)= 0.01994201 Iteration 80 RMS(Cart)= 0.00000684 RMS(Int)= 0.01993253 Iteration 81 RMS(Cart)= 0.00000681 RMS(Int)= 0.01992308 Iteration 82 RMS(Cart)= 0.00000678 RMS(Int)= 0.01991367 Iteration 83 RMS(Cart)= 0.00000676 RMS(Int)= 0.01990431 Iteration 84 RMS(Cart)= 0.00000673 RMS(Int)= 0.01989498 Iteration 85 RMS(Cart)= 0.00000670 RMS(Int)= 0.01988568 Iteration 86 RMS(Cart)= 0.00000667 RMS(Int)= 0.01987643 Iteration 87 RMS(Cart)= 0.00000665 RMS(Int)= 0.01986721 Iteration 88 RMS(Cart)= 0.00000662 RMS(Int)= 0.01985804 Iteration 89 RMS(Cart)= 0.00000659 RMS(Int)= 0.01984889 Iteration 90 RMS(Cart)= 0.00000657 RMS(Int)= 0.01983979 Iteration 91 RMS(Cart)= 0.00000654 RMS(Int)= 0.01983072 Iteration 92 RMS(Cart)= 0.00000651 RMS(Int)= 0.01982169 Iteration 93 RMS(Cart)= 0.00000649 RMS(Int)= 0.01981270 Iteration 94 RMS(Cart)= 0.00000646 RMS(Int)= 0.01980374 Iteration 95 RMS(Cart)= 0.00000643 RMS(Int)= 0.01979482 Iteration 96 RMS(Cart)= 0.00000641 RMS(Int)= 0.01978593 Iteration 97 RMS(Cart)= 0.00000638 RMS(Int)= 0.01977708 Iteration 98 RMS(Cart)= 0.00000636 RMS(Int)= 0.01976827 Iteration 99 RMS(Cart)= 0.00000633 RMS(Int)= 0.01975949 Iteration100 RMS(Cart)= 0.00000631 RMS(Int)= 0.01975074 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00148194 RMS(Int)= 0.01850982 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.01850528 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.01850075 Iteration 4 RMS(Cart)= 0.00000325 RMS(Int)= 0.01849624 Iteration 5 RMS(Cart)= 0.00000324 RMS(Int)= 0.01849174 Iteration 6 RMS(Cart)= 0.00000323 RMS(Int)= 0.01848725 Iteration 7 RMS(Cart)= 0.00000322 RMS(Int)= 0.01848279 Iteration 8 RMS(Cart)= 0.00000321 RMS(Int)= 0.01847833 Iteration 9 RMS(Cart)= 0.00000320 RMS(Int)= 0.01847389 Iteration 10 RMS(Cart)= 0.00000319 RMS(Int)= 0.01846946 Iteration 11 RMS(Cart)= 0.00000318 RMS(Int)= 0.01846505 Iteration 12 RMS(Cart)= 0.00000317 RMS(Int)= 0.01846065 Iteration 13 RMS(Cart)= 0.00000316 RMS(Int)= 0.01845627 Iteration 14 RMS(Cart)= 0.00000315 RMS(Int)= 0.01845190 Iteration 15 RMS(Cart)= 0.00000314 RMS(Int)= 0.01844754 Iteration 16 RMS(Cart)= 0.00000313 RMS(Int)= 0.01844320 Iteration 17 RMS(Cart)= 0.00000312 RMS(Int)= 0.01843887 Iteration 18 RMS(Cart)= 0.00000311 RMS(Int)= 0.01843456 Iteration 19 RMS(Cart)= 0.00000310 RMS(Int)= 0.01843025 Iteration 20 RMS(Cart)= 0.00000309 RMS(Int)= 0.01842597 Iteration 21 RMS(Cart)= 0.00000308 RMS(Int)= 0.01842169 Iteration 22 RMS(Cart)= 0.00000307 RMS(Int)= 0.01841743 Iteration 23 RMS(Cart)= 0.00000306 RMS(Int)= 0.01841319 Iteration 24 RMS(Cart)= 0.00000305 RMS(Int)= 0.01840895 Iteration 25 RMS(Cart)= 0.00000304 RMS(Int)= 0.01840473 Iteration 26 RMS(Cart)= 0.00000303 RMS(Int)= 0.01840053 Iteration 27 RMS(Cart)= 0.00000302 RMS(Int)= 0.01839633 Iteration 28 RMS(Cart)= 0.00000301 RMS(Int)= 0.01839215 Iteration 29 RMS(Cart)= 0.00000300 RMS(Int)= 0.01838798 Iteration 30 RMS(Cart)= 0.00000299 RMS(Int)= 0.01838383 Iteration 31 RMS(Cart)= 0.00000299 RMS(Int)= 0.01837969 Iteration 32 RMS(Cart)= 0.00000298 RMS(Int)= 0.01837556 Iteration 33 RMS(Cart)= 0.00000297 RMS(Int)= 0.01837145 Iteration 34 RMS(Cart)= 0.00000296 RMS(Int)= 0.01836734 Iteration 35 RMS(Cart)= 0.00000295 RMS(Int)= 0.01836326 Iteration 36 RMS(Cart)= 0.00000294 RMS(Int)= 0.01835918 Iteration 37 RMS(Cart)= 0.00000293 RMS(Int)= 0.01835511 Iteration 38 RMS(Cart)= 0.00000292 RMS(Int)= 0.01835106 Iteration 39 RMS(Cart)= 0.00000291 RMS(Int)= 0.01834703 Iteration 40 RMS(Cart)= 0.00000290 RMS(Int)= 0.01834300 Iteration 41 RMS(Cart)= 0.00000289 RMS(Int)= 0.01833899 Iteration 42 RMS(Cart)= 0.00000288 RMS(Int)= 0.01833499 Iteration 43 RMS(Cart)= 0.00000288 RMS(Int)= 0.01833100 Iteration 44 RMS(Cart)= 0.00000287 RMS(Int)= 0.01832702 Iteration 45 RMS(Cart)= 0.00000286 RMS(Int)= 0.01832306 Iteration 46 RMS(Cart)= 0.00000285 RMS(Int)= 0.01831911 Iteration 47 RMS(Cart)= 0.00000284 RMS(Int)= 0.01831517 Iteration 48 RMS(Cart)= 0.00000283 RMS(Int)= 0.01831124 Iteration 49 RMS(Cart)= 0.00000282 RMS(Int)= 0.01830733 Iteration 50 RMS(Cart)= 0.00000281 RMS(Int)= 0.01830342 Iteration 51 RMS(Cart)= 0.00000280 RMS(Int)= 0.01829953 Iteration 52 RMS(Cart)= 0.00000280 RMS(Int)= 0.01829566 Iteration 53 RMS(Cart)= 0.00000279 RMS(Int)= 0.01829179 Iteration 54 RMS(Cart)= 0.00000278 RMS(Int)= 0.01828793 Iteration 55 RMS(Cart)= 0.00000277 RMS(Int)= 0.01828409 Iteration 56 RMS(Cart)= 0.00000276 RMS(Int)= 0.01828026 Iteration 57 RMS(Cart)= 0.00000275 RMS(Int)= 0.01827644 Iteration 58 RMS(Cart)= 0.00000274 RMS(Int)= 0.01827264 Iteration 59 RMS(Cart)= 0.00000274 RMS(Int)= 0.01826884 Iteration 60 RMS(Cart)= 0.00000273 RMS(Int)= 0.01826506 Iteration 61 RMS(Cart)= 0.00000272 RMS(Int)= 0.01826128 Iteration 62 RMS(Cart)= 0.00000271 RMS(Int)= 0.01825752 Iteration 63 RMS(Cart)= 0.00000270 RMS(Int)= 0.01825377 Iteration 64 RMS(Cart)= 0.00000269 RMS(Int)= 0.01825004 Iteration 65 RMS(Cart)= 0.00000269 RMS(Int)= 0.01824631 Iteration 66 RMS(Cart)= 0.00000268 RMS(Int)= 0.01824260 Iteration 67 RMS(Cart)= 0.00000267 RMS(Int)= 0.01823889 Iteration 68 RMS(Cart)= 0.00000266 RMS(Int)= 0.01823520 Iteration 69 RMS(Cart)= 0.00000265 RMS(Int)= 0.01823152 Iteration 70 RMS(Cart)= 0.00000265 RMS(Int)= 0.01822785 Iteration 71 RMS(Cart)= 0.00000264 RMS(Int)= 0.01822419 Iteration 72 RMS(Cart)= 0.00000263 RMS(Int)= 0.01822054 Iteration 73 RMS(Cart)= 0.00000262 RMS(Int)= 0.01821691 Iteration 74 RMS(Cart)= 0.00000261 RMS(Int)= 0.01821328 Iteration 75 RMS(Cart)= 0.00000261 RMS(Int)= 0.01820967 Iteration 76 RMS(Cart)= 0.00000260 RMS(Int)= 0.01820607 Iteration 77 RMS(Cart)= 0.00000259 RMS(Int)= 0.01820247 Iteration 78 RMS(Cart)= 0.00000258 RMS(Int)= 0.01819889 Iteration 79 RMS(Cart)= 0.00000257 RMS(Int)= 0.01819532 Iteration 80 RMS(Cart)= 0.00000257 RMS(Int)= 0.01819176 Iteration 81 RMS(Cart)= 0.00000256 RMS(Int)= 0.01818821 Iteration 82 RMS(Cart)= 0.00000255 RMS(Int)= 0.01818467 Iteration 83 RMS(Cart)= 0.00000254 RMS(Int)= 0.01818115 Iteration 84 RMS(Cart)= 0.00000254 RMS(Int)= 0.01817763 Iteration 85 RMS(Cart)= 0.00000253 RMS(Int)= 0.01817412 Iteration 86 RMS(Cart)= 0.00000252 RMS(Int)= 0.01817063 Iteration 87 RMS(Cart)= 0.00000251 RMS(Int)= 0.01816714 Iteration 88 RMS(Cart)= 0.00000251 RMS(Int)= 0.01816367 Iteration 89 RMS(Cart)= 0.00000250 RMS(Int)= 0.01816020 Iteration 90 RMS(Cart)= 0.00000249 RMS(Int)= 0.01815675 Iteration 91 RMS(Cart)= 0.00000248 RMS(Int)= 0.01815331 Iteration 92 RMS(Cart)= 0.00000248 RMS(Int)= 0.01814987 Iteration 93 RMS(Cart)= 0.00000247 RMS(Int)= 0.01814645 Iteration 94 RMS(Cart)= 0.00000246 RMS(Int)= 0.01814304 Iteration 95 RMS(Cart)= 0.00000245 RMS(Int)= 0.01813964 Iteration 96 RMS(Cart)= 0.00000245 RMS(Int)= 0.01813625 Iteration 97 RMS(Cart)= 0.00000244 RMS(Int)= 0.01813286 Iteration 98 RMS(Cart)= 0.00000243 RMS(Int)= 0.01812949 Iteration 99 RMS(Cart)= 0.00000242 RMS(Int)= 0.01812613 Iteration100 RMS(Cart)= 0.00000242 RMS(Int)= 0.01812278 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00129670 RMS(Int)= 0.01619604 New curvilinear step failed, DQL= 6.25D+00 SP=-1.55D-03. New curvilinear step failed, DQL= 6.24D+00 SP=-2.90D-03. New curvilinear step failed, DQL= 6.13D+00 SP=-9.42D-03. Iteration 1 RMS(Cart)= 0.00726941 RMS(Int)= 0.00147753 Iteration 2 RMS(Cart)= 0.00014199 RMS(Int)= 0.00003670 Iteration 3 RMS(Cart)= 0.00001508 RMS(Int)= 0.00002851 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85322 -0.00099 0.00000 -0.00822 -0.00333 2.84988 R2 2.91173 0.00105 0.00000 0.00336 0.00140 2.91313 R3 2.92456 -0.00289 0.00000 -0.00860 -0.00344 2.92112 R4 4.76146 0.00100 0.00000 0.04509 0.01803 4.77949 R5 4.16394 -0.00014 0.00000 0.00430 0.00174 4.16568 R6 2.11496 -0.00078 0.00000 -0.00141 -0.00056 2.11440 R7 2.55006 -0.00381 0.00000 -0.01920 -0.00777 2.54229 R8 6.08278 0.00147 0.00000 0.12865 0.05136 6.13414 R9 5.44341 0.00124 0.00000 0.06125 0.02451 5.46793 R10 2.06692 -0.00074 0.00000 -0.00248 -0.00099 2.06593 R11 2.88371 -0.00176 0.00000 -0.01317 -0.00526 2.87845 R12 4.84254 0.00093 0.00000 0.06775 0.02711 4.86965 R13 6.13024 0.00032 0.00000 0.08126 0.03253 6.16277 R14 5.48809 0.00310 0.00000 0.11154 0.04459 5.53268 R15 2.06187 0.00018 0.00000 -0.00055 -0.00023 2.06163 R16 2.84667 0.00188 0.00000 0.01327 0.00528 2.85196 R17 2.88973 -0.00483 0.00000 -0.02432 -0.00969 2.88005 R18 4.51820 0.00055 0.00000 0.01423 0.00571 4.52391 R19 4.19517 0.00092 0.00000 0.02346 0.00938 4.20455 R20 5.46335 0.00110 0.00000 0.01736 0.00698 5.47033 R21 2.12526 0.00041 0.00000 0.00228 0.00095 2.12622 R22 2.92002 -0.00105 0.00000 0.00232 0.00087 2.92089 R23 2.89772 -0.00038 0.00000 -0.00452 -0.00178 2.89594 R24 2.10459 -0.00030 0.00000 0.00014 0.00006 2.10465 R25 2.86261 -0.00057 0.00000 -0.00182 -0.00073 2.86188 R26 2.11493 -0.00108 0.00000 -0.00100 -0.00042 2.11451 R27 2.90655 -0.00137 0.00000 -0.00249 -0.00098 2.90558 R28 2.11492 -0.00018 0.00000 -0.00042 -0.00017 2.11475 R29 2.11178 0.00072 0.00000 0.00130 0.00052 2.11230 R30 4.13442 -0.00066 0.00000 0.00218 0.00090 4.13532 R31 2.11091 -0.00089 0.00000 -0.00430 -0.00172 2.10919 R32 2.11201 0.00041 0.00000 0.00281 0.00115 2.11316 R33 2.63776 -0.00088 0.00000 -0.00311 -0.00120 2.63656 R34 2.30742 0.00410 0.00000 0.00390 0.00163 2.30905 R35 5.12658 -0.00007 0.00000 -0.01978 -0.00794 5.11863 R36 5.59634 0.00023 0.00000 0.07684 0.03076 5.62710 R37 2.64730 0.00057 0.00000 0.00730 0.00300 2.65030 R38 2.30525 -0.00067 0.00000 -0.00052 -0.00021 2.30504 R39 5.25293 -0.00148 0.00000 -0.03075 -0.01233 5.24060 R40 5.38561 0.00120 0.00000 0.14331 0.05731 5.44291 R41 4.11895 -0.00095 0.00000 0.00217 0.00088 4.11983 A1 1.86745 -0.00007 0.00000 0.00478 0.00194 1.86939 A2 1.88732 -0.00022 0.00000 0.00703 0.00285 1.89017 A3 2.36181 -0.00029 0.00000 0.00355 0.00143 2.36324 A4 1.95821 0.00034 0.00000 -0.00642 -0.00261 1.95560 A5 1.89982 -0.00022 0.00000 -0.01390 -0.00559 1.89422 A6 1.91898 0.00005 0.00000 0.00889 0.00356 1.92254 A7 2.49125 -0.00059 0.00000 -0.02753 -0.01106 2.48020 A8 1.64536 -0.00005 0.00000 -0.01659 -0.00667 1.63870 A9 1.93008 0.00010 0.00000 -0.00065 -0.00024 1.92984 A10 0.94936 -0.00053 0.00000 -0.00994 -0.00398 0.94537 A11 1.62415 0.00023 0.00000 0.01684 0.00675 1.63090 A12 1.64235 0.00015 0.00000 0.01163 0.00466 1.64701 A13 1.98198 0.00060 0.00000 0.00547 0.00215 1.98413 A14 1.45543 0.00005 0.00000 -0.01575 -0.00631 1.44911 A15 2.09411 -0.00035 0.00000 -0.00612 -0.00243 2.09168 A16 1.74267 0.00002 0.00000 -0.01043 -0.00419 1.73848 A17 2.20705 -0.00025 0.00000 0.00064 0.00028 2.20733 A18 1.84793 0.00013 0.00000 0.02775 0.01110 1.85903 A19 1.83155 0.00009 0.00000 0.01156 0.00465 1.83620 A20 1.95248 0.00070 0.00000 0.00041 0.00017 1.95265 A21 1.72998 0.00060 0.00000 0.01455 0.00582 1.73580 A22 2.07656 0.00134 0.00000 0.01620 0.00646 2.08302 A23 2.23912 -0.00004 0.00000 -0.00034 -0.00017 2.23894 A24 1.46499 0.00007 0.00000 -0.01788 -0.00716 1.45783 A25 2.09142 -0.00065 0.00000 0.00018 0.00009 2.09151 A26 0.74056 0.00058 0.00000 -0.00913 -0.00362 0.73694 A27 1.86088 -0.00042 0.00000 0.00516 0.00209 1.86297 A28 1.83211 -0.00006 0.00000 0.00772 0.00309 1.83520 A29 1.80882 -0.00011 0.00000 0.00627 0.00251 1.81133 A30 2.29307 -0.00006 0.00000 0.00687 0.00270 2.29577 A31 1.93513 0.00080 0.00000 0.00851 0.00343 1.93856 A32 2.09905 -0.00092 0.00000 -0.01283 -0.00511 2.09394 A33 1.05215 0.00051 0.00000 -0.00750 -0.00299 1.04917 A34 1.90861 -0.00042 0.00000 -0.01068 -0.00429 1.90432 A35 2.71626 -0.00087 0.00000 -0.00214 -0.00100 2.71526 A36 1.92597 -0.00080 0.00000 -0.02612 -0.01041 1.91556 A37 3.12144 0.00084 0.00000 0.04237 0.01697 3.13841 A38 1.87557 0.00084 0.00000 0.00379 0.00146 1.87703 A39 0.98829 -0.00022 0.00000 -0.00613 -0.00245 0.98585 A40 1.23237 0.00010 0.00000 -0.00930 -0.00371 1.22867 A41 1.58977 -0.00029 0.00000 0.00212 0.00084 1.59061 A42 1.90724 -0.00028 0.00000 0.00280 0.00108 1.90831 A43 1.81164 0.00044 0.00000 0.00410 0.00165 1.81328 A44 1.97613 0.00033 0.00000 -0.01696 -0.00677 1.96937 A45 1.93398 0.00029 0.00000 -0.00165 -0.00068 1.93330 A46 1.88460 -0.00019 0.00000 -0.00854 -0.00345 1.88116 A47 1.80264 -0.00015 0.00000 -0.00027 -0.00011 1.80254 A48 1.96863 0.00033 0.00000 -0.01211 -0.00485 1.96378 A49 1.92998 -0.00016 0.00000 -0.00690 -0.00278 1.92720 A50 1.93095 -0.00070 0.00000 -0.00050 -0.00025 1.93070 A51 1.90007 0.00024 0.00000 -0.00027 -0.00009 1.89998 A52 1.89656 0.00074 0.00000 0.00614 0.00247 1.89903 A53 2.00807 -0.00072 0.00000 -0.01886 -0.00759 2.00049 A54 1.91721 0.00047 0.00000 0.00235 0.00097 1.91817 A55 1.93173 -0.00041 0.00000 -0.00396 -0.00159 1.93014 A56 1.88642 -0.00031 0.00000 -0.00376 -0.00151 1.88491 A57 2.23630 0.00055 0.00000 0.01742 0.00696 2.24326 A58 1.44785 -0.00051 0.00000 0.00127 0.00057 1.44841 A59 1.84521 0.00157 0.00000 -0.00341 -0.00144 1.84377 A60 1.94983 -0.00064 0.00000 0.00296 0.00119 1.95102 A61 1.91370 -0.00111 0.00000 -0.00572 -0.00223 1.91147 A62 1.94447 -0.00033 0.00000 0.00350 0.00143 1.94590 A63 1.89184 0.00033 0.00000 0.00086 0.00033 1.89217 A64 1.16083 -0.00025 0.00000 -0.01432 -0.00574 1.15509 A65 0.85634 -0.00009 0.00000 -0.00287 -0.00116 0.85518 A66 2.24016 0.00006 0.00000 0.00632 0.00250 2.24266 A67 0.85328 -0.00056 0.00000 -0.01397 -0.00558 0.84770 A68 1.92301 -0.00020 0.00000 -0.00393 -0.00158 1.92143 A69 2.29025 -0.00079 0.00000 -0.00510 -0.00207 2.28818 A70 0.91794 0.00048 0.00000 0.00498 0.00199 0.91993 A71 1.47883 -0.00015 0.00000 -0.01705 -0.00684 1.47199 A72 2.06307 0.00105 0.00000 0.01250 0.00497 2.06804 A73 2.65833 0.00016 0.00000 0.00990 0.00393 2.66226 A74 1.94476 0.00003 0.00000 0.00852 0.00341 1.94816 A75 0.89745 -0.00026 0.00000 -0.00591 -0.00236 0.89508 A76 1.25094 -0.00050 0.00000 -0.01342 -0.00537 1.24557 A77 1.45636 -0.00054 0.00000 -0.02091 -0.00839 1.44797 A78 1.90861 -0.00009 0.00000 0.00310 0.00116 1.90977 A79 2.04295 -0.00014 0.00000 0.01308 0.00515 2.04810 A80 2.02318 0.00023 0.00000 0.01095 0.00438 2.02756 A81 1.01855 -0.00039 0.00000 -0.01668 -0.00667 1.01188 A82 2.09355 0.00035 0.00000 0.00457 0.00184 2.09539 A83 1.94758 -0.00008 0.00000 -0.00274 -0.00110 1.94648 A84 2.31649 0.00023 0.00000 0.00663 0.00264 2.31913 A85 2.01911 -0.00015 0.00000 -0.00391 -0.00157 2.01754 A86 0.79169 -0.00020 0.00000 -0.00729 -0.00296 0.78874 A87 0.81478 -0.00063 0.00000 -0.01485 -0.00595 0.80883 A88 0.90879 -0.00023 0.00000 -0.01030 -0.00416 0.90463 A89 1.81031 -0.00035 0.00000 0.00418 0.00168 1.81199 A90 2.00738 -0.00040 0.00000 0.00891 0.00357 2.01095 A91 1.93890 0.00037 0.00000 0.02682 0.01074 1.94964 A92 1.93502 -0.00018 0.00000 0.00152 0.00060 1.93561 A93 1.91862 0.00017 0.00000 0.00161 0.00064 1.91926 D1 -1.04639 0.00015 0.00000 0.00455 0.00183 -1.04456 D2 0.26116 -0.00004 0.00000 -0.01867 -0.00747 0.25368 D3 2.08580 0.00013 0.00000 0.00429 0.00171 2.08750 D4 0.99752 -0.00025 0.00000 -0.00562 -0.00225 0.99527 D5 2.30507 -0.00044 0.00000 -0.02883 -0.01155 2.29352 D6 -2.15348 -0.00027 0.00000 -0.00588 -0.00237 -2.15585 D7 -1.03192 0.00037 0.00000 0.00985 0.00395 -1.02797 D8 0.27563 0.00018 0.00000 -0.01336 -0.00536 0.27027 D9 2.10027 0.00035 0.00000 0.00959 0.00382 2.10409 D10 3.13074 -0.00007 0.00000 -0.00573 -0.00227 3.12847 D11 -1.84489 -0.00026 0.00000 -0.02894 -0.01157 -1.85647 D12 -0.02025 -0.00009 0.00000 -0.00598 -0.00239 -0.02265 D13 0.95542 -0.00051 0.00000 0.01213 0.00488 0.96030 D14 -1.08024 -0.00010 0.00000 0.00844 0.00338 -1.07686 D15 3.08626 -0.00011 0.00000 0.01252 0.00501 3.09127 D16 -0.82816 0.00056 0.00000 0.03326 0.01331 -0.81485 D17 -2.93656 0.00026 0.00000 0.03083 0.01233 -2.92422 D18 1.29595 0.00008 0.00000 0.03203 0.01280 1.30875 D19 -0.28986 0.00057 0.00000 0.03416 0.01361 -0.27625 D20 1.19475 0.00024 0.00000 0.03533 0.01416 1.20891 D21 -0.91364 -0.00005 0.00000 0.03290 0.01318 -0.90047 D22 -2.96432 -0.00023 0.00000 0.03410 0.01364 -2.95067 D23 1.73305 0.00026 0.00000 0.03623 0.01446 1.74751 D24 1.10552 0.00036 0.00000 0.04062 0.01623 1.12175 D25 -1.00288 0.00007 0.00000 0.03820 0.01525 -0.98763 D26 -3.05355 -0.00011 0.00000 0.03939 0.01571 -3.03784 D27 1.64382 0.00038 0.00000 0.04152 0.01653 1.66035 D28 1.62902 0.00007 0.00000 0.03096 0.01241 1.64143 D29 -0.47937 -0.00023 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-0.00032 0.00000 0.00508 0.00199 2.48021 D121 1.70814 -0.00042 0.00000 -0.00690 -0.00276 1.70539 D122 -2.64617 0.00045 0.00000 -0.01892 -0.00755 -2.65372 D123 1.89906 0.00043 0.00000 -0.02833 -0.01132 1.88774 D124 -1.37328 0.00101 0.00000 0.00564 0.00223 -1.37105 D125 -1.67825 0.00049 0.00000 -0.01354 -0.00544 -1.68368 D126 -2.44833 0.00039 0.00000 -0.02552 -0.01018 -2.45851 D127 -1.49455 0.00011 0.00000 -0.00620 -0.00247 -1.49703 D128 -0.15377 0.00000 0.00000 0.02507 0.01000 -0.14377 D129 2.98660 0.00002 0.00000 0.00345 0.00138 2.98799 D130 2.67816 -0.00011 0.00000 0.01169 0.00468 2.68284 D131 -2.26424 -0.00022 0.00000 0.04295 0.01715 -2.24709 D132 0.87614 -0.00020 0.00000 0.02134 0.00853 0.88467 D133 -0.23610 0.00008 0.00000 -0.03056 -0.01226 -0.24836 D134 -2.35760 0.00005 0.00000 -0.03400 -0.01361 -2.37120 D135 1.86208 0.00023 0.00000 -0.02969 -0.01190 1.85018 D136 -0.25942 0.00020 0.00000 -0.03313 -0.01325 -0.27267 D137 -2.33937 -0.00011 0.00000 -0.03533 -0.01415 -2.35352 D138 1.82231 -0.00014 0.00000 -0.03877 -0.01550 1.80682 D139 0.37664 -0.00047 0.00000 -0.00682 -0.00272 0.37392 D140 -0.53201 -0.00015 0.00000 0.03085 0.01237 -0.51965 D141 1.04706 -0.00001 0.00000 -0.01206 -0.00485 1.04221 D142 0.13841 0.00032 0.00000 0.02561 0.01024 0.14865 D143 -1.98302 -0.00036 0.00000 -0.03973 -0.01594 -1.99896 D144 -2.89168 -0.00004 0.00000 -0.00206 -0.00085 -2.89253 D145 0.24109 -0.00056 0.00000 -0.00257 -0.00102 0.24007 D146 -0.66757 -0.00024 0.00000 0.03510 0.01407 -0.65350 D147 -0.56286 0.00023 0.00000 0.00572 0.00229 -0.56057 D148 -1.47152 0.00056 0.00000 0.04339 0.01738 -1.45414 D149 2.61116 0.00032 0.00000 0.02313 0.00929 2.62045 D150 -2.89722 0.00123 0.00000 0.02460 0.00986 -2.88736 D151 -0.06915 -0.00013 0.00000 -0.02919 -0.01165 -0.08080 D152 -0.72971 -0.00011 0.00000 -0.01359 -0.00536 -0.73507 D153 2.41287 -0.00012 0.00000 0.00402 0.00164 2.41452 D154 0.67445 -0.00024 0.00000 -0.04774 -0.01914 0.65531 D155 0.01389 -0.00022 0.00000 -0.03213 -0.01285 0.00105 D156 -3.12671 -0.00023 0.00000 -0.01452 -0.00585 -3.13255 D157 -1.00959 -0.00041 0.00000 0.00344 0.00142 -1.00817 D158 3.12015 -0.00034 0.00000 -0.00783 -0.00312 3.11703 D159 -3.04525 0.00000 0.00000 -0.00024 -0.00008 -3.04533 D160 1.08449 0.00007 0.00000 -0.01152 -0.00462 1.07987 D161 1.12125 -0.00001 0.00000 0.00383 0.00155 1.12280 D162 -1.03220 0.00006 0.00000 -0.00745 -0.00299 -1.03519 D163 0.83339 0.00093 0.00000 0.02952 0.01183 0.84522 D164 2.94810 0.00082 0.00000 0.03543 0.01420 2.96231 D165 2.85828 0.00020 0.00000 0.03619 0.01451 2.87279 D166 -1.31019 0.00009 0.00000 0.04210 0.01688 -1.29331 D167 -1.24364 0.00023 0.00000 0.02064 0.00827 -1.23537 D168 0.87107 0.00012 0.00000 0.02655 0.01064 0.88171 D169 -2.22081 -0.00011 0.00000 -0.01592 -0.00634 -2.22715 D170 0.79004 0.00047 0.00000 0.01805 0.00721 0.79725 D171 1.86262 -0.00013 0.00000 0.02697 0.01075 1.87337 D172 -1.28019 -0.00012 0.00000 0.00535 0.00213 -1.27806 D173 1.82808 -0.00026 0.00000 -0.03841 -0.01537 1.81271 D174 -2.35693 -0.00011 0.00000 -0.03754 -0.01501 -2.37194 D175 -0.27520 -0.00045 0.00000 -0.04318 -0.01726 -0.29246 Item Value Threshold Converged? Maximum Force 0.004832 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.045340 0.001800 NO RMS Displacement 0.007418 0.001200 NO Predicted change in Energy=-9.432840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537004 0.824787 2.551535 2 6 0 -0.840085 2.158074 2.656393 3 6 0 0.499510 2.076414 2.563084 4 6 0 0.969566 0.638394 2.386138 5 6 0 0.370437 0.185868 1.076971 6 6 0 -1.171350 0.228763 1.177685 7 6 0 -0.977890 -0.103144 3.654166 8 6 0 0.558057 -0.040754 3.686972 9 6 0 0.707653 1.323676 0.107372 10 8 0 -0.448379 1.759128 -0.541144 11 6 0 -1.568483 1.150541 0.043602 12 8 0 -2.645295 1.446645 -0.446961 13 1 0 -1.637777 -0.779378 1.042957 14 1 0 0.751540 -0.787199 0.691866 15 8 0 1.747837 1.936352 -0.081513 16 1 0 -2.647584 0.922795 2.645989 17 1 0 -1.312304 -1.151176 3.448916 18 1 0 1.006681 -1.058238 3.782992 19 1 0 2.091251 0.585216 2.315810 20 1 0 1.229395 2.886898 2.587497 21 1 0 -1.428042 3.070592 2.785993 22 1 0 -1.405099 0.209126 4.638752 23 1 0 0.896621 0.577879 4.554798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508093 0.000000 3 C 2.390416 1.345321 0.000000 4 C 2.518927 2.378509 1.523209 0.000000 5 C 2.494170 2.801702 2.408185 1.509190 0.000000 6 C 1.541561 2.453274 2.850424 2.492324 1.545668 7 C 1.545788 2.475408 2.850201 2.439336 2.922917 8 C 2.535283 2.802095 2.397697 1.524056 2.626530 9 C 3.355787 3.096647 2.576909 2.393948 1.532464 10 O 3.409216 3.246049 3.261195 3.440290 2.400813 11 C 2.529196 2.893504 3.388455 3.491628 2.399553 12 O 3.256685 3.660017 4.398498 4.663362 3.606462 13 H 2.204383 3.445012 3.877412 3.257675 2.228403 14 H 3.360699 3.881658 3.430052 2.224952 1.113735 15 O 4.354159 3.773941 2.927769 2.894772 2.510680 16 H 1.118890 2.189309 3.352896 3.637607 3.480420 17 H 2.181791 3.435435 3.805878 3.088525 3.200847 18 H 3.395968 3.876136 3.401682 2.197984 3.045513 19 H 3.643789 3.344041 2.195098 1.125145 2.157638 20 H 3.450588 2.195149 1.090969 2.272406 3.211706 21 H 2.260638 1.093243 2.180260 3.438604 3.804854 22 H 2.180118 2.836791 3.379748 3.301147 3.979868 23 H 3.161733 3.019454 2.523931 2.170729 3.539183 6 7 8 9 10 6 C 0.000000 7 C 2.506102 0.000000 8 C 3.059413 1.537564 0.000000 9 C 2.423851 4.178112 3.833742 0.000000 10 O 2.412276 4.620504 4.704195 1.395207 0.000000 11 C 1.514441 3.867388 4.383548 2.283602 1.402476 12 O 2.509029 4.690557 5.437207 3.400686 2.221026 13 H 1.118952 2.776896 3.515404 3.286213 3.219946 14 H 2.228386 3.497725 3.092778 2.190742 3.073092 15 O 3.608752 5.054150 4.418824 1.221897 2.250785 16 H 2.194735 2.203826 3.505454 4.226451 3.961536 17 H 2.661313 1.119076 2.188141 4.622881 5.013662 18 H 3.631503 2.206201 1.116135 4.390115 5.362173 19 H 3.473752 3.418285 2.150025 2.708665 3.998747 20 H 3.849263 3.866554 3.198544 2.977733 3.724940 21 H 3.275445 3.320988 3.799583 3.845506 3.708034 22 H 3.469007 1.117779 2.195975 5.122436 5.490823 23 H 3.975334 2.188316 1.118238 4.513481 5.401203 11 12 13 14 15 11 C 0.000000 12 O 1.219776 0.000000 13 H 2.174419 2.861840 0.000000 14 H 3.091535 4.222022 2.414986 0.000000 15 O 3.410445 4.435423 4.483526 3.001409 0.000000 16 H 2.826436 3.136999 2.546922 4.277466 5.271270 17 H 4.118214 4.868613 2.456176 3.463128 5.600109 18 H 5.049080 6.124040 3.818207 3.113458 4.944824 19 H 4.344672 5.550661 4.169883 2.513075 2.773204 20 H 4.161065 5.127913 4.903861 4.161820 2.880266 21 H 3.350676 3.817186 4.231363 4.900867 4.426658 22 H 4.693438 5.379035 3.736444 4.606698 5.933399 23 H 5.172578 6.190115 4.538540 4.099601 4.905649 16 17 18 19 20 16 H 0.000000 17 H 2.594035 0.000000 18 H 4.309399 2.344768 0.000000 19 H 4.762304 3.985371 2.455577 0.000000 20 H 4.346503 4.848538 4.128306 2.472721 0.000000 21 H 2.473846 4.275066 4.895827 4.334004 2.671164 22 H 2.454424 1.809625 2.855734 4.214495 4.280032 23 H 4.040286 3.015288 1.812368 2.537767 3.051652 21 22 23 21 H 0.000000 22 H 3.408993 0.000000 23 H 3.840097 2.332583 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 0.854791 -1.347874 0.297084 2 6 0 0.688888 -0.451018 1.498112 3 6 0 0.857118 0.855366 1.224347 4 6 0 1.187948 1.089604 -0.243934 5 6 0 -0.017631 0.593016 -1.003958 6 6 0 -0.202767 -0.918489 -0.739068 7 6 0 2.258184 -1.101638 -0.302347 8 6 0 2.537558 0.405295 -0.425657 9 6 0 -1.200937 1.241540 -0.277564 10 8 0 -2.137988 0.269706 0.074680 11 6 0 -1.605880 -1.003555 -0.175537 12 8 0 -2.340190 -1.942073 0.084901 13 1 0 -0.119010 -1.530445 -1.672100 14 1 0 -0.032657 0.846844 -2.088278 15 8 0 -1.375426 2.387080 0.110152 16 1 0 0.722652 -2.427881 0.557928 17 1 0 2.309993 -1.582532 -1.311499 18 1 0 3.000033 0.656235 -1.409985 19 1 0 1.331761 2.185104 -0.456417 20 1 0 0.772385 1.704700 1.903807 21 1 0 0.444990 -0.884825 2.471511 22 1 0 3.020656 -1.590462 0.352724 23 1 0 3.234400 0.732075 0.385565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3413837 0.9249181 0.6834209 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 477.0146137884 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=895364. SCF Done: E(RAM1) = -0.142091810676 A.U. after 12 cycles Convg = 0.2828D-08 -V/T = 0.9970 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 -0.002724067 0.000449981 0.003728030 2 6 -0.000029144 0.000250561 0.003301040 3 6 -0.003552068 -0.001801871 0.002167547 4 6 0.037482685 0.019225089 0.023520040 5 6 -0.003638824 -0.000050072 -0.004260710 6 6 0.001799879 -0.000647077 -0.000119550 7 6 0.000323990 -0.000256280 -0.001707301 8 6 -0.024666447 -0.010186350 -0.013748070 9 6 -0.001914399 -0.004855327 -0.002070638 10 8 0.001332252 0.000707509 -0.001387396 11 6 -0.000993928 -0.000655155 -0.001163142 12 8 0.001018453 0.000129269 0.000088533 13 1 0.000039140 0.001119598 0.000144497 14 1 0.000680385 -0.000920673 0.002306348 15 8 -0.006526708 -0.003908518 -0.009077399 16 1 0.000498295 -0.000306412 -0.000009027 17 1 -0.000352044 0.000072390 0.000349449 18 1 -0.000949519 -0.000244702 -0.000687782 19 1 0.000309332 0.001524594 -0.002550659 20 1 -0.000534597 0.000817443 0.000736461 21 1 0.000057454 -0.000108856 0.000387149 22 1 0.000468237 0.000203985 0.000083142 23 1 0.001871645 -0.000559125 -0.000030562 ------------------------------------------------------------------- Cartesian Forces: Max 0.037482685 RMS 0.007147098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003313814 RMS 0.000483038 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 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 --- -0.00972 0.00500 0.00910 0.01467 0.02347 Eigenvalues --- 0.02655 0.02703 0.02822 0.03065 0.03099 Eigenvalues --- 0.03399 0.03561 0.03693 0.03724 0.03873 Eigenvalues --- 0.04052 0.04123 0.04564 0.04717 0.04821 Eigenvalues --- 0.04888 0.05109 0.05624 0.06052 0.06200 Eigenvalues --- 0.06506 0.06836 0.06883 0.07295 0.07797 Eigenvalues --- 0.08189 0.08325 0.08821 0.09213 0.09606 Eigenvalues --- 0.10662 0.10866 0.12179 0.14114 0.14360 Eigenvalues --- 0.16722 0.18676 0.19918 0.21322 0.24050 Eigenvalues --- 0.24993 0.25110 0.26516 0.27180 0.27401 Eigenvalues --- 0.29963 0.31980 0.33710 0.33733 0.34241 Eigenvalues --- 0.35193 0.37228 0.37342 0.37815 0.40732 Eigenvalues --- 0.67198 0.79919 1.002111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D97 D106 D96 D95 D101 1 0.44885 -0.44401 0.43262 0.42965 0.12561 D89 R39 D90 D102 R8 1 -0.12295 -0.12143 -0.11997 0.11656 0.10614 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00969 0.00826 0.00221 -0.00972 2 R2 -0.00591 0.00371 0.00289 0.00500 3 R3 -0.00638 0.02477 -0.00130 0.00910 4 R4 -0.01195 0.04398 0.00198 0.01467 5 R5 -0.00084 -0.01549 -0.00026 0.02347 6 R6 0.00129 0.00143 0.00053 0.02655 7 R7 0.00528 0.03709 -0.00064 0.02703 8 R8 0.06443 0.10614 -0.00077 0.02822 9 R9 0.03100 0.03145 -0.00038 0.03065 10 R10 -0.00043 0.00421 -0.00069 0.03099 11 R11 0.01709 -0.00345 0.00095 0.03399 12 R12 0.02935 0.04729 -0.00070 0.03561 13 R13 0.06375 0.05227 -0.00057 0.03693 14 R14 0.03392 0.06625 -0.00098 0.03724 15 R15 -0.00173 0.00221 0.00032 0.03873 16 R16 0.00943 0.03420 0.00000 0.04052 17 R17 -0.00491 0.04291 0.00010 0.04123 18 R18 0.01351 -0.00735 -0.00048 0.04564 19 R19 0.01888 0.02044 -0.00060 0.04717 20 R20 0.02901 -0.03788 -0.00013 0.04821 21 R21 0.00187 0.00839 -0.00015 0.04888 22 R22 0.13604 0.01378 -0.00082 0.05109 23 R23 -0.13432 -0.00676 -0.00165 0.05624 24 R24 -0.00398 0.00012 0.00078 0.06052 25 R25 -0.14308 -0.00481 -0.00082 0.06200 26 R26 -0.00793 0.00007 0.00013 0.06506 27 R27 0.00067 0.02028 0.00001 0.06836 28 R28 0.00330 0.00180 -0.00060 0.06883 29 R29 -0.00215 -0.00217 -0.00129 0.07295 30 R30 0.32179 -0.00002 -0.00018 0.07797 31 R31 0.00310 0.00156 0.00005 0.08189 32 R32 0.04754 0.00040 -0.00022 0.08325 33 R33 0.00534 0.00047 0.00070 0.08821 34 R34 0.00840 0.00004 0.00010 0.09213 35 R35 0.02241 -0.06104 0.00123 0.09606 36 R36 0.03552 0.05362 -0.00154 0.10662 37 R37 0.01114 0.00865 0.00204 0.10866 38 R38 0.00022 0.00050 0.00268 0.12179 39 R39 0.03829 -0.12143 -0.00017 0.14114 40 R40 0.04202 0.09048 0.00040 0.14360 41 R41 -0.04168 0.00864 0.00035 0.16722 42 A1 -0.00807 -0.00239 0.00001 0.18676 43 A2 0.03502 0.01152 -0.00061 0.19918 44 A3 -0.01147 0.00273 -0.00072 0.21322 45 A4 -0.01172 -0.00172 -0.00026 0.24050 46 A5 -0.00610 -0.00564 -0.00050 0.24993 47 A6 -0.02349 -0.00008 -0.00013 0.25110 48 A7 -0.05418 -0.02129 -0.00054 0.26516 49 A8 -0.01579 -0.00384 0.00045 0.27180 50 A9 0.01455 -0.00170 0.00121 0.27401 51 A10 -0.04279 -0.00769 -0.00034 0.29963 52 A11 -0.00146 0.01707 0.00072 0.31980 53 A12 -0.00783 -0.00887 -0.00018 0.33710 54 A13 -0.01178 0.00066 -0.00027 0.33733 55 A14 -0.01847 -0.00793 -0.00012 0.34241 56 A15 -0.00018 -0.00329 -0.00131 0.35193 57 A16 -0.00123 -0.01614 0.00009 0.37228 58 A17 0.01194 0.00265 -0.00039 0.37342 59 A18 0.01082 0.02965 -0.00058 0.37815 60 A19 0.00486 0.01116 0.00117 0.40732 61 A20 -0.00014 -0.00385 0.00403 0.67198 62 A21 -0.00157 0.01332 -0.00058 0.79919 63 A22 -0.00481 0.02257 -0.00102 1.00211 64 A23 -0.00032 0.01052 0.000001000.00000 65 A24 -0.01187 -0.01594 0.000001000.00000 66 A25 0.00046 -0.00653 0.000001000.00000 67 A26 -0.00576 -0.00120 0.000001000.00000 68 A27 0.00817 0.00301 0.000001000.00000 69 A28 -0.01815 0.00818 0.000001000.00000 70 A29 0.02420 0.02907 0.000001000.00000 71 A30 -0.02370 0.00998 0.000001000.00000 72 A31 -0.00767 0.00500 0.000001000.00000 73 A32 0.04141 -0.03377 0.000001000.00000 74 A33 -0.05427 0.00405 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168 D34 -0.05308 0.00979 0.000001000.00000 169 D35 -0.02723 0.00976 0.000001000.00000 170 D36 -0.03111 0.04827 0.000001000.00000 171 D37 -0.05386 0.02223 0.000001000.00000 172 D38 -0.00352 0.02362 0.000001000.00000 173 D39 -0.02627 -0.00241 0.000001000.00000 174 D40 0.00609 0.04704 0.000001000.00000 175 D41 -0.01665 0.02100 0.000001000.00000 176 D42 -0.00426 -0.01249 0.000001000.00000 177 D43 -0.01006 -0.02492 0.000001000.00000 178 D44 -0.00783 -0.04723 0.000001000.00000 179 D45 -0.00462 -0.00104 0.000001000.00000 180 D46 0.01067 -0.01235 0.000001000.00000 181 D47 0.00486 -0.02478 0.000001000.00000 182 D48 0.00710 -0.04710 0.000001000.00000 183 D49 0.01031 -0.00090 0.000001000.00000 184 D50 -0.00165 -0.01432 0.000001000.00000 185 D51 -0.00745 -0.02676 0.000001000.00000 186 D52 -0.00521 -0.04907 0.000001000.00000 187 D53 -0.00200 -0.00287 0.000001000.00000 188 D54 -0.00265 0.00535 0.000001000.00000 189 D55 0.00228 0.01018 0.000001000.00000 190 D56 0.00516 0.02722 0.000001000.00000 191 D57 -0.00886 0.03202 0.000001000.00000 192 D58 0.02043 0.02714 0.000001000.00000 193 D59 0.00641 0.03195 0.000001000.00000 194 D60 0.04698 -0.00472 0.000001000.00000 195 D61 -0.00422 0.01493 0.000001000.00000 196 D62 0.04378 -0.01765 0.000001000.00000 197 D63 0.00488 -0.01591 0.000001000.00000 198 D64 0.05006 -0.02102 0.000001000.00000 199 D65 -0.00114 -0.00138 0.000001000.00000 200 D66 0.04686 -0.03396 0.000001000.00000 201 D67 0.00796 -0.03221 0.000001000.00000 202 D68 0.04731 -0.01523 0.000001000.00000 203 D69 -0.00389 0.00441 0.000001000.00000 204 D70 0.04411 -0.02817 0.000001000.00000 205 D71 0.00521 -0.02642 0.000001000.00000 206 D72 -0.02219 0.03321 0.000001000.00000 207 D73 -0.00189 0.00426 0.000001000.00000 208 D74 0.00480 0.03743 0.000001000.00000 209 D75 0.01443 0.00422 0.000001000.00000 210 D76 0.00226 0.02623 0.000001000.00000 211 D77 -0.00294 0.02084 0.000001000.00000 212 D78 0.01080 -0.01848 0.000001000.00000 213 D79 -0.02468 0.02816 0.000001000.00000 214 D80 0.01681 0.05237 0.000001000.00000 215 D81 -0.00881 -0.01469 0.000001000.00000 216 D82 0.00601 0.02566 0.000001000.00000 217 D83 0.02889 -0.01069 0.000001000.00000 218 D84 -0.02535 -0.00771 0.000001000.00000 219 D85 -0.08913 0.00852 0.000001000.00000 220 D86 0.01007 -0.02446 0.000001000.00000 221 D87 -0.04416 -0.02148 0.000001000.00000 222 D88 -0.10794 -0.00526 0.000001000.00000 223 D89 -0.03481 -0.12295 0.000001000.00000 224 D90 -0.08905 -0.11997 0.000001000.00000 225 D91 -0.15282 -0.10375 0.000001000.00000 226 D92 0.01778 -0.00775 0.000001000.00000 227 D93 -0.03645 -0.00478 0.000001000.00000 228 D94 -0.10023 0.01145 0.000001000.00000 229 D95 -0.21994 0.42965 0.000001000.00000 230 D96 -0.27417 0.43262 0.000001000.00000 231 D97 -0.33795 0.44885 0.000001000.00000 232 D98 0.02478 0.01403 0.000001000.00000 233 D99 -0.02945 0.01701 0.000001000.00000 234 D100 -0.09323 0.03324 0.000001000.00000 235 D101 0.04569 0.12561 0.000001000.00000 236 D102 0.06535 0.11656 0.000001000.00000 237 D103 0.00247 -0.01174 0.000001000.00000 238 D104 0.02212 -0.02080 0.000001000.00000 239 D105 0.00489 -0.02342 0.000001000.00000 240 D106 0.24754 -0.44401 0.000001000.00000 241 D107 0.00496 -0.02015 0.000001000.00000 242 D108 -0.00121 -0.04147 0.000001000.00000 243 D109 0.06449 -0.01416 0.000001000.00000 244 D110 0.01661 -0.02398 0.000001000.00000 245 D111 -0.05034 -0.02954 0.000001000.00000 246 D112 0.01536 -0.00222 0.000001000.00000 247 D113 -0.03252 -0.01205 0.000001000.00000 248 D114 -0.01644 -0.04386 0.000001000.00000 249 D115 0.04926 -0.01654 0.000001000.00000 250 D116 0.00138 -0.02637 0.000001000.00000 251 D117 -0.00701 -0.00621 0.000001000.00000 252 D118 -0.01888 -0.01545 0.000001000.00000 253 D119 0.00109 0.02086 0.000001000.00000 254 D120 -0.00948 -0.00092 0.000001000.00000 255 D121 -0.00120 -0.01257 0.000001000.00000 256 D122 -0.03206 0.00860 0.000001000.00000 257 D123 -0.04393 -0.00064 0.000001000.00000 258 D124 -0.02396 0.03567 0.000001000.00000 259 D125 -0.03453 0.01388 0.000001000.00000 260 D126 -0.02625 0.00224 0.000001000.00000 261 D127 -0.00212 -0.01423 0.000001000.00000 262 D128 0.00120 0.02167 0.000001000.00000 263 D129 -0.01272 0.00298 0.000001000.00000 264 D130 0.03434 -0.00805 0.000001000.00000 265 D131 0.03766 0.02785 0.000001000.00000 266 D132 0.02375 0.00917 0.000001000.00000 267 D133 -0.05646 0.00753 0.000001000.00000 268 D134 -0.09876 -0.00316 0.000001000.00000 269 D135 -0.02487 0.01167 0.000001000.00000 270 D136 -0.06718 0.00098 0.000001000.00000 271 D137 0.00907 0.00861 0.000001000.00000 272 D138 -0.03323 -0.00207 0.000001000.00000 273 D139 0.01623 -0.01423 0.000001000.00000 274 D140 0.03372 0.02200 0.000001000.00000 275 D141 0.01005 -0.00724 0.000001000.00000 276 D142 0.02754 0.02899 0.000001000.00000 277 D143 -0.00621 -0.03573 0.000001000.00000 278 D144 0.01128 0.00050 0.000001000.00000 279 D145 0.02644 -0.02018 0.000001000.00000 280 D146 0.04394 0.01605 0.000001000.00000 281 D147 0.00658 -0.00402 0.000001000.00000 282 D148 0.02407 0.03221 0.000001000.00000 283 D149 0.00407 0.02667 0.000001000.00000 284 D150 -0.01080 0.03542 0.000001000.00000 285 D151 -0.00845 -0.03374 0.000001000.00000 286 D152 0.00940 -0.01894 0.000001000.00000 287 D153 0.02071 -0.00380 0.000001000.00000 288 D154 -0.02641 -0.04648 0.000001000.00000 289 D155 -0.00856 -0.03169 0.000001000.00000 290 D156 0.00276 -0.01655 0.000001000.00000 291 D157 0.01696 0.02349 0.000001000.00000 292 D158 0.00313 0.01919 0.000001000.00000 293 D159 -0.01672 0.01414 0.000001000.00000 294 D160 -0.03055 0.00985 0.000001000.00000 295 D161 -0.01633 0.01985 0.000001000.00000 296 D162 -0.03016 0.01555 0.000001000.00000 297 D163 -0.03192 0.03368 0.000001000.00000 298 D164 -0.00052 0.02300 0.000001000.00000 299 D165 0.00956 0.05789 0.000001000.00000 300 D166 0.04096 0.04722 0.000001000.00000 301 D167 -0.00124 0.03118 0.000001000.00000 302 D168 0.03016 0.02050 0.000001000.00000 303 D169 -0.00005 -0.01795 0.000001000.00000 304 D170 0.01992 0.01836 0.000001000.00000 305 D171 0.00213 0.02887 0.000001000.00000 306 D172 -0.01179 0.01019 0.000001000.00000 307 D173 -0.21106 0.00129 0.000001000.00000 308 D174 -0.17948 0.00542 0.000001000.00000 309 D175 -0.14553 0.00237 0.000001000.00000 RFO step: Lambda0=4.774442910D-04 Lambda=-2.02318481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140667 RMS(Int)= 0.01735753 Iteration 2 RMS(Cart)= 0.00012435 RMS(Int)= 0.01717757 Iteration 3 RMS(Cart)= 0.00011938 RMS(Int)= 0.35518231 Iteration 4 RMS(Cart)= 0.01219145 RMS(Int)= 0.35397676 Iteration 5 RMS(Cart)= 0.00081356 RMS(Int)= 0.33121906 Iteration 6 RMS(Cart)= 0.00078480 RMS(Int)= 0.30904271 Iteration 7 RMS(Cart)= 0.00080869 RMS(Int)= 0.28704049 Iteration 8 RMS(Cart)= 0.00084790 RMS(Int)= 0.26511126 Iteration 9 RMS(Cart)= 0.00090425 RMS(Int)= 0.24302810 Iteration 10 RMS(Cart)= 0.00098432 RMS(Int)= 0.22053568 Iteration 11 RMS(Cart)= 0.00108391 RMS(Int)= 0.19830564 Iteration 12 RMS(Cart)= 0.00119665 RMS(Int)= 0.17771983 Iteration 13 RMS(Cart)= 0.00095323 RMS(Int)= 0.16484710 Iteration 14 RMS(Cart)= 0.00033826 RMS(Int)= 0.16135540 Iteration 15 RMS(Cart)= 0.00022672 RMS(Int)= 0.15907515 Iteration 16 RMS(Cart)= 0.00019588 RMS(Int)= 0.15709605 Iteration 17 RMS(Cart)= 0.00018157 RMS(Int)= 0.15524018 Iteration 18 RMS(Cart)= 0.00017316 RMS(Int)= 0.15344306 Iteration 19 RMS(Cart)= 0.00016751 RMS(Int)= 0.15167211 Iteration 20 RMS(Cart)= 0.00016338 RMS(Int)= 0.14990569 Iteration 21 RMS(Cart)= 0.00016019 RMS(Int)= 0.14812490 Iteration 22 RMS(Cart)= 0.00015767 RMS(Int)= 0.14630770 Iteration 23 RMS(Cart)= 0.00015569 RMS(Int)= 0.14442067 Iteration 24 RMS(Cart)= 0.00015425 RMS(Int)= 0.14239817 Iteration 25 RMS(Cart)= 0.00015354 RMS(Int)= 0.14006066 Iteration 26 RMS(Cart)= 0.00015426 RMS(Int)= 0.13640066 Iteration 27 RMS(Cart)= 0.00016083 RMS(Int)= 0.21885982 Iteration 28 RMS(Cart)= 0.00129435 RMS(Int)= 0.21793202 Iteration 29 RMS(Cart)= 0.00034169 RMS(Int)= 0.19571617 Iteration 30 RMS(Cart)= 0.00015515 RMS(Int)= 0.19390265 Iteration 31 RMS(Cart)= 0.00015127 RMS(Int)= 0.19212659 Iteration 32 RMS(Cart)= 0.00014909 RMS(Int)= 0.19035923 Iteration 33 RMS(Cart)= 0.00014779 RMS(Int)= 0.18857809 Iteration 34 RMS(Cart)= 0.00014710 RMS(Int)= 0.18675851 Iteration 35 RMS(Cart)= 0.00014687 RMS(Int)= 0.18486333 Iteration 36 RMS(Cart)= 0.00014717 RMS(Int)= 0.18281765 Iteration 37 RMS(Cart)= 0.00014825 RMS(Int)= 0.18040286 Iteration 38 RMS(Cart)= 0.00015111 RMS(Int)= 0.17606952 Iteration 39 RMS(Cart)= 0.00016346 RMS(Int)= 0.18036984 Iteration 40 RMS(Cart)= 0.00137295 RMS(Int)= 0.17906207 Iteration 41 RMS(Cart)= 0.00033890 RMS(Int)= 0.15649841 Iteration 42 RMS(Cart)= 0.00015731 RMS(Int)= 0.15469141 Iteration 43 RMS(Cart)= 0.00015289 RMS(Int)= 0.15291713 Iteration 44 RMS(Cart)= 0.00014993 RMS(Int)= 0.15114954 Iteration 45 RMS(Cart)= 0.00014790 RMS(Int)= 0.14936751 Iteration 46 RMS(Cart)= 0.00014646 RMS(Int)= 0.14754707 Iteration 47 RMS(Cart)= 0.00014550 RMS(Int)= 0.14565173 Iteration 48 RMS(Cart)= 0.00014504 RMS(Int)= 0.14360794 Iteration 49 RMS(Cart)= 0.00014532 RMS(Int)= 0.14120274 Iteration 50 RMS(Cart)= 0.00014725 RMS(Int)= 0.13697565 Iteration 51 RMS(Cart)= 0.00015740 RMS(Int)= 0.21937485 Iteration 52 RMS(Cart)= 0.00132219 RMS(Int)= 0.21814512 Iteration 53 RMS(Cart)= 0.00035148 RMS(Int)= 0.19569947 Iteration 54 RMS(Cart)= 0.00015707 RMS(Int)= 0.19388432 Iteration 55 RMS(Cart)= 0.00015296 RMS(Int)= 0.19210764 Iteration 56 RMS(Cart)= 0.00015057 RMS(Int)= 0.19034055 Iteration 57 RMS(Cart)= 0.00014913 RMS(Int)= 0.18856083 Iteration 58 RMS(Cart)= 0.00014830 RMS(Int)= 0.18674433 Iteration 59 RMS(Cart)= 0.00014796 RMS(Int)= 0.18485525 Iteration 60 RMS(Cart)= 0.00014812 RMS(Int)= 0.18282274 Iteration 61 RMS(Cart)= 0.00014905 RMS(Int)= 0.18044618 Iteration 62 RMS(Cart)= 0.00015163 RMS(Int)= 0.17644946 Iteration 63 RMS(Cart)= 0.00016220 RMS(Int)= 0.17959164 Iteration 64 RMS(Cart)= 0.00131723 RMS(Int)= 0.17840803 Iteration 65 RMS(Cart)= 0.00032346 RMS(Int)= 0.15583500 Iteration 66 RMS(Cart)= 0.00015522 RMS(Int)= 0.15404394 Iteration 67 RMS(Cart)= 0.00015144 RMS(Int)= 0.15227472 Iteration 68 RMS(Cart)= 0.00014890 RMS(Int)= 0.15050418 Iteration 69 RMS(Cart)= 0.00014713 RMS(Int)= 0.14871093 Iteration 70 RMS(Cart)= 0.00014589 RMS(Int)= 0.14686777 Iteration 71 RMS(Cart)= 0.00014513 RMS(Int)= 0.14492876 Iteration 72 RMS(Cart)= 0.00014491 RMS(Int)= 0.14278977 Iteration 73 RMS(Cart)= 0.00014565 RMS(Int)= 0.14007797 Iteration 74 RMS(Cart)= 0.00014895 RMS(Int)= 0.12786684 New curvilinear step failed, DQL= 6.28D+00 SP=-4.97D-01. Iteration 1 RMS(Cart)= 0.00126600 RMS(Int)= 0.01813573 Iteration 2 RMS(Cart)= 0.00032514 RMS(Int)= 0.01725501 New curvilinear step failed, DQL= 6.28D+00 SP=-4.59D-01. Iteration 1 RMS(Cart)= 0.00112533 RMS(Int)= 0.01759976 Iteration 2 RMS(Cart)= 0.00032795 RMS(Int)= 0.01649988 Iteration 3 RMS(Cart)= 0.00028241 RMS(Int)= 0.34755145 Iteration 4 RMS(Cart)= 0.00934695 RMS(Int)= 0.34638955 Iteration 5 RMS(Cart)= 0.00062134 RMS(Int)= 0.32393546 Iteration 6 RMS(Cart)= 0.00061576 RMS(Int)= 0.30182057 Iteration 7 RMS(Cart)= 0.00064081 RMS(Int)= 0.27983329 Iteration 8 RMS(Cart)= 0.00067855 RMS(Int)= 0.25781477 Iteration 9 RMS(Cart)= 0.00073394 RMS(Int)= 0.23541666 Iteration 10 RMS(Cart)= 0.00080091 RMS(Int)= 0.21287840 Iteration 11 RMS(Cart)= 0.00089708 RMS(Int)= 0.19099990 Iteration 12 RMS(Cart)= 0.00089649 RMS(Int)= 0.17326507 Iteration 13 RMS(Cart)= 0.00044328 RMS(Int)= 0.16683295 Iteration 14 RMS(Cart)= 0.00020279 RMS(Int)= 0.16419309 Iteration 15 RMS(Cart)= 0.00016218 RMS(Int)= 0.16209082 Iteration 16 RMS(Cart)= 0.00014657 RMS(Int)= 0.16017437 Iteration 17 RMS(Cart)= 0.00013821 RMS(Int)= 0.15834296 Iteration 18 RMS(Cart)= 0.00013286 RMS(Int)= 0.15655254 Iteration 19 RMS(Cart)= 0.00012907 RMS(Int)= 0.15477740 Iteration 20 RMS(Cart)= 0.00012620 RMS(Int)= 0.15299790 Iteration 21 RMS(Cart)= 0.00012392 RMS(Int)= 0.15119406 Iteration 22 RMS(Cart)= 0.00012211 RMS(Int)= 0.14933909 Iteration 23 RMS(Cart)= 0.00012069 RMS(Int)= 0.14738650 Iteration 24 RMS(Cart)= 0.00011975 RMS(Int)= 0.14522946 Iteration 25 RMS(Cart)= 0.00011958 RMS(Int)= 0.14247937 Iteration 26 RMS(Cart)= 0.00012144 RMS(Int)= 0.12818149 New curvilinear step failed, DQL= 6.28D+00 SP=-2.15D-03. Iteration 1 RMS(Cart)= 0.00098467 RMS(Int)= 0.01618544 Iteration 2 RMS(Cart)= 0.00027999 RMS(Int)= 0.01547105 Iteration 3 RMS(Cart)= 0.00025463 RMS(Int)= 0.01433275 Iteration 4 RMS(Cart)= 0.00021447 RMS(Int)= 0.34862010 Iteration 5 RMS(Cart)= 0.00796718 RMS(Int)= 0.34754933 Iteration 6 RMS(Cart)= 0.00052868 RMS(Int)= 0.32510543 Iteration 7 RMS(Cart)= 0.00052661 RMS(Int)= 0.30298382 Iteration 8 RMS(Cart)= 0.00054866 RMS(Int)= 0.28098205 Iteration 9 RMS(Cart)= 0.00058179 RMS(Int)= 0.25893587 Iteration 10 RMS(Cart)= 0.00063046 RMS(Int)= 0.23648446 Iteration 11 RMS(Cart)= 0.00068852 RMS(Int)= 0.21390262 Iteration 12 RMS(Cart)= 0.00077173 RMS(Int)= 0.19203044 Iteration 13 RMS(Cart)= 0.00075947 RMS(Int)= 0.17466613 Iteration 14 RMS(Cart)= 0.00035607 RMS(Int)= 0.16872692 Iteration 15 RMS(Cart)= 0.00017155 RMS(Int)= 0.16612368 Iteration 16 RMS(Cart)= 0.00013857 RMS(Int)= 0.16402758 Iteration 17 RMS(Cart)= 0.00012558 RMS(Int)= 0.16211101 Iteration 18 RMS(Cart)= 0.00011853 RMS(Int)= 0.16027755 Iteration 19 RMS(Cart)= 0.00011399 RMS(Int)= 0.15848418 Iteration 20 RMS(Cart)= 0.00011072 RMS(Int)= 0.15670558 Iteration 21 RMS(Cart)= 0.00010824 RMS(Int)= 0.15492222 Iteration 22 RMS(Cart)= 0.00010627 RMS(Int)= 0.15311394 Iteration 23 RMS(Cart)= 0.00010469 RMS(Int)= 0.15125338 Iteration 24 RMS(Cart)= 0.00010346 RMS(Int)= 0.14929259 Iteration 25 RMS(Cart)= 0.00010263 RMS(Int)= 0.14711974 Iteration 26 RMS(Cart)= 0.00010248 RMS(Int)= 0.14431571 Iteration 27 RMS(Cart)= 0.00010417 RMS(Int)= 0.12170377 New curvilinear step failed, DQL= 6.28D+00 SP=-9.92D-01. Iteration 1 RMS(Cart)= 0.00084400 RMS(Int)= 0.01431696 Iteration 2 RMS(Cart)= 0.00021870 RMS(Int)= 0.01381927 Iteration 3 RMS(Cart)= 0.00020335 RMS(Int)= 0.01332126 Iteration 4 RMS(Cart)= 0.00018855 RMS(Int)= 0.01274342 Iteration 5 RMS(Cart)= 0.00017192 RMS(Int)= 0.34800593 Iteration 6 RMS(Cart)= 0.00669243 RMS(Int)= 0.34735501 Iteration 7 RMS(Cart)= 0.00043713 RMS(Int)= 0.32495470 Iteration 8 RMS(Cart)= 0.00043817 RMS(Int)= 0.30283628 Iteration 9 RMS(Cart)= 0.00045757 RMS(Int)= 0.28082608 Iteration 10 RMS(Cart)= 0.00048627 RMS(Int)= 0.25874176 Iteration 11 RMS(Cart)= 0.00052891 RMS(Int)= 0.23619602 Iteration 12 RMS(Cart)= 0.00057817 RMS(Int)= 0.21359111 Iteration 13 RMS(Cart)= 0.00064829 RMS(Int)= 0.19185480 Iteration 14 RMS(Cart)= 0.00061228 RMS(Int)= 0.17546337 Iteration 15 RMS(Cart)= 0.00025816 RMS(Int)= 0.17043382 Iteration 16 RMS(Cart)= 0.00013848 RMS(Int)= 0.16791488 Iteration 17 RMS(Cart)= 0.00011415 RMS(Int)= 0.16584037 Iteration 18 RMS(Cart)= 0.00010407 RMS(Int)= 0.16393109 Iteration 19 RMS(Cart)= 0.00009846 RMS(Int)= 0.16209931 Iteration 20 RMS(Cart)= 0.00009478 RMS(Int)= 0.16030493 Iteration 21 RMS(Cart)= 0.00009212 RMS(Int)= 0.15852362 Iteration 22 RMS(Cart)= 0.00009005 RMS(Int)= 0.15673599 Iteration 23 RMS(Cart)= 0.00008841 RMS(Int)= 0.15492149 Iteration 24 RMS(Cart)= 0.00008709 RMS(Int)= 0.15305151 Iteration 25 RMS(Cart)= 0.00008606 RMS(Int)= 0.15107454 Iteration 26 RMS(Cart)= 0.00008538 RMS(Int)= 0.14886648 Iteration 27 RMS(Cart)= 0.00008530 RMS(Int)= 0.14592614 Iteration 28 RMS(Cart)= 0.00008699 RMS(Int)= 0.17166984 New curvilinear step failed, DQL= 6.28D+00 SP=-1.85D-03. Iteration 1 RMS(Cart)= 0.00070333 RMS(Int)= 0.01219140 Iteration 2 RMS(Cart)= 0.00015789 RMS(Int)= 0.01185278 Iteration 3 RMS(Cart)= 0.00014906 RMS(Int)= 0.01152827 Iteration 4 RMS(Cart)= 0.00014084 RMS(Int)= 0.01121415 Iteration 5 RMS(Cart)= 0.00013312 RMS(Int)= 0.01090423 Iteration 6 RMS(Cart)= 0.00012575 RMS(Int)= 0.01058307 Iteration 7 RMS(Cart)= 0.00011828 RMS(Int)= 0.01016426 Iteration 8 RMS(Cart)= 0.00010888 RMS(Int)= 0.35036876 Iteration 9 RMS(Cart)= 0.00530007 RMS(Int)= 0.34977317 Iteration 10 RMS(Cart)= 0.00034607 RMS(Int)= 0.32734946 Iteration 11 RMS(Cart)= 0.00034796 RMS(Int)= 0.30521812 Iteration 12 RMS(Cart)= 0.00036318 RMS(Int)= 0.28319648 Iteration 13 RMS(Cart)= 0.00038616 RMS(Int)= 0.26110442 Iteration 14 RMS(Cart)= 0.00042015 RMS(Int)= 0.23855541 Iteration 15 RMS(Cart)= 0.00045929 RMS(Int)= 0.21590939 Iteration 16 RMS(Cart)= 0.00051514 RMS(Int)= 0.19409806 Iteration 17 RMS(Cart)= 0.00048946 RMS(Int)= 0.17757750 Iteration 18 RMS(Cart)= 0.00020786 RMS(Int)= 0.17248476 Iteration 19 RMS(Cart)= 0.00011085 RMS(Int)= 0.16995333 Iteration 20 RMS(Cart)= 0.00009124 RMS(Int)= 0.16787255 Iteration 21 RMS(Cart)= 0.00008314 RMS(Int)= 0.16595829 Iteration 22 RMS(Cart)= 0.00007862 RMS(Int)= 0.16412257 Iteration 23 RMS(Cart)= 0.00007566 RMS(Int)= 0.16232500 Iteration 24 RMS(Cart)= 0.00007351 RMS(Int)= 0.16054106 Iteration 25 RMS(Cart)= 0.00007186 RMS(Int)= 0.15875129 Iteration 26 RMS(Cart)= 0.00007051 RMS(Int)= 0.15693523 Iteration 27 RMS(Cart)= 0.00006943 RMS(Int)= 0.15506436 Iteration 28 RMS(Cart)= 0.00006858 RMS(Int)= 0.15308761 Iteration 29 RMS(Cart)= 0.00006801 RMS(Int)= 0.15088245 Iteration 30 RMS(Cart)= 0.00006792 RMS(Int)= 0.14795939 Iteration 31 RMS(Cart)= 0.00006920 RMS(Int)= 0.14596149 New curvilinear step failed, DQL= 6.28D+00 SP=-2.37D-03. Iteration 1 RMS(Cart)= 0.00056267 RMS(Int)= 0.00990764 Iteration 2 RMS(Cart)= 0.00010378 RMS(Int)= 0.00969228 Iteration 3 RMS(Cart)= 0.00009923 RMS(Int)= 0.00948582 Iteration 4 RMS(Cart)= 0.00009497 RMS(Int)= 0.00928755 Iteration 5 RMS(Cart)= 0.00009097 RMS(Int)= 0.00909677 Iteration 6 RMS(Cart)= 0.00008721 RMS(Int)= 0.00891278 Iteration 7 RMS(Cart)= 0.00008367 RMS(Int)= 0.00873484 Iteration 8 RMS(Cart)= 0.00008031 RMS(Int)= 0.00856208 Iteration 9 RMS(Cart)= 0.00007712 RMS(Int)= 0.00839339 Iteration 10 RMS(Cart)= 0.00007408 RMS(Int)= 0.00822709 Iteration 11 RMS(Cart)= 0.00007114 RMS(Int)= 0.00805995 Iteration 12 RMS(Cart)= 0.00006822 RMS(Int)= 0.00788323 Iteration 13 RMS(Cart)= 0.00006526 RMS(Int)= 0.00764481 Iteration 14 RMS(Cart)= 0.00006131 RMS(Int)= 0.35205167 Iteration 15 RMS(Cart)= 0.00393534 RMS(Int)= 0.35161297 Iteration 16 RMS(Cart)= 0.00025556 RMS(Int)= 0.32917876 Iteration 17 RMS(Cart)= 0.00025799 RMS(Int)= 0.30704228 Iteration 18 RMS(Cart)= 0.00026935 RMS(Int)= 0.28501113 Iteration 19 RMS(Cart)= 0.00028662 RMS(Int)= 0.26291011 Iteration 20 RMS(Cart)= 0.00031202 RMS(Int)= 0.24034926 Iteration 21 RMS(Cart)= 0.00034133 RMS(Int)= 0.21767550 Iteration 22 RMS(Cart)= 0.00038274 RMS(Int)= 0.19583899 Iteration 23 RMS(Cart)= 0.00036243 RMS(Int)= 0.17943162 Iteration 24 RMS(Cart)= 0.00015204 RMS(Int)= 0.17443910 Iteration 25 RMS(Cart)= 0.00008229 RMS(Int)= 0.17191329 Iteration 26 RMS(Cart)= 0.00006788 RMS(Int)= 0.16983173 Iteration 27 RMS(Cart)= 0.00006189 RMS(Int)= 0.16791553 Iteration 28 RMS(Cart)= 0.00005853 RMS(Int)= 0.16607764 Iteration 29 RMS(Cart)= 0.00005632 RMS(Int)= 0.16427792 Iteration 30 RMS(Cart)= 0.00005471 RMS(Int)= 0.16249194 Iteration 31 RMS(Cart)= 0.00005346 RMS(Int)= 0.16070024 Iteration 32 RMS(Cart)= 0.00005246 RMS(Int)= 0.15888224 Iteration 33 RMS(Cart)= 0.00005163 RMS(Int)= 0.15700953 Iteration 34 RMS(Cart)= 0.00005098 RMS(Int)= 0.15503078 Iteration 35 RMS(Cart)= 0.00005054 RMS(Int)= 0.15282292 Iteration 36 RMS(Cart)= 0.00005046 RMS(Int)= 0.14989300 Iteration 37 RMS(Cart)= 0.00005139 RMS(Int)= 0.15157423 Iteration 38 RMS(Cart)= 0.00000037 RMS(Int)= 0.13232611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84988 -0.00016 0.00000 -0.00539 -0.00551 2.84438 R2 2.91313 0.00097 0.00000 0.00000 0.00219 2.91532 R3 2.92112 -0.00088 0.00000 -0.00528 -0.00402 2.91709 R4 4.77949 0.00100 0.00000 0.03295 0.01320 4.79269 R5 4.16568 -0.00025 0.00000 -0.00071 0.00148 4.16717 R6 2.11440 -0.00052 0.00000 -0.00221 -0.00088 2.11351 R7 2.54229 -0.00001 0.00000 -0.00960 -0.00451 2.53777 R8 6.13414 0.00164 0.00000 0.08778 0.03479 6.16893 R9 5.46793 0.00076 0.00000 0.03473 0.01430 5.48223 R10 2.06593 -0.00008 0.00000 0.00000 0.00000 2.06593 R11 2.87845 -0.00072 0.00000 -0.00471 0.00052 2.87896 R12 4.86965 0.00087 0.00000 0.05950 0.02450 4.89415 R13 6.16277 0.00024 0.00000 0.04413 0.01800 6.18077 R14 5.53268 0.00254 0.00000 0.11013 0.03971 5.57239 R15 2.06163 0.00021 0.00000 0.00108 0.00072 2.06235 R16 2.85196 0.00103 0.00000 -0.01277 -0.00611 2.84585 R17 2.88005 -0.00082 0.00000 -0.01437 -0.00466 2.87539 R18 4.52391 0.00027 0.00000 0.01097 0.00295 4.52686 R19 4.20455 0.00029 0.00000 -0.00922 -0.00482 4.19973 R20 5.47033 0.00088 0.00000 0.03337 0.01636 5.48669 R21 2.12622 0.00043 0.00000 -0.00082 0.00038 2.12659 R22 2.92089 -0.00038 0.00000 -0.00409 0.00002 2.92091 R23 2.89594 -0.00010 0.00000 0.00012 0.00011 2.89604 R24 2.10465 0.00000 0.00000 0.00196 0.00100 2.10566 R25 2.86188 -0.00026 0.00000 0.00584 0.00230 2.86418 R26 2.11451 -0.00069 0.00000 -0.00097 -0.00136 2.11315 R27 2.90558 -0.00031 0.00000 -0.00509 -0.00395 2.90163 R28 2.11475 -0.00003 0.00000 -0.00003 -0.00001 2.11474 R29 2.11230 0.00016 0.00000 0.00009 0.00080 2.11310 R30 4.13532 0.00000 0.00000 0.00732 0.00372 4.13904 R31 2.10919 -0.00022 0.00000 -0.00066 -0.00026 2.10892 R32 2.11316 0.00017 0.00000 0.00204 0.00126 2.11442 R33 2.63656 -0.00057 0.00000 -0.00514 -0.00105 2.63551 R34 2.30905 0.00331 0.00000 0.00432 0.00207 2.31112 R35 5.11863 -0.00033 0.00000 -0.02074 -0.01080 5.10784 R36 5.62710 0.00038 0.00000 0.06105 0.02668 5.65378 R37 2.65030 0.00042 0.00000 0.00270 0.00193 2.65222 R38 2.30504 -0.00090 0.00000 -0.00214 -0.00086 2.30419 R39 5.24060 -0.00143 0.00000 -0.00821 0.00182 5.24242 R40 5.44291 0.00108 0.00000 0.13032 0.04756 5.49047 R41 4.11983 -0.00028 0.00000 0.00675 0.00167 4.12150 A1 1.86939 -0.00020 0.00000 -0.00062 0.00063 1.87002 A2 1.89017 0.00027 0.00000 0.00418 -0.00045 1.88972 A3 2.36324 -0.00026 0.00000 -0.00082 -0.00001 2.36323 A4 1.95560 0.00005 0.00000 -0.00381 -0.00124 1.95436 A5 1.89422 -0.00047 0.00000 -0.01186 -0.00287 1.89136 A6 1.92254 0.00018 0.00000 0.00878 0.00316 1.92570 A7 2.48020 -0.00073 0.00000 -0.01980 -0.00583 2.47437 A8 1.63870 -0.00034 0.00000 -0.01110 -0.00218 1.63652 A9 1.92984 0.00013 0.00000 0.00279 0.00062 1.93047 A10 0.94537 -0.00031 0.00000 -0.00609 -0.00266 0.94271 A11 1.63090 0.00032 0.00000 0.01226 0.00458 1.63548 A12 1.64701 0.00015 0.00000 0.00902 0.00351 1.65052 A13 1.98413 -0.00001 0.00000 0.00083 0.00117 1.98530 A14 1.44911 0.00009 0.00000 -0.00812 -0.00300 1.44611 A15 2.09168 -0.00001 0.00000 -0.00235 -0.00140 2.09028 A16 1.73848 -0.00052 0.00000 -0.01325 -0.00488 1.73360 A17 2.20733 0.00002 0.00000 0.00146 0.00021 2.20753 A18 1.85903 0.00030 0.00000 0.01544 0.00600 1.86503 A19 1.83620 0.00030 0.00000 0.00621 0.00245 1.83865 A20 1.95265 0.00043 0.00000 0.00303 0.00082 1.95348 A21 1.73580 0.00048 0.00000 0.01467 0.00575 1.74155 A22 2.08302 0.00107 0.00000 0.01224 0.00337 2.08638 A23 2.23894 -0.00002 0.00000 -0.00623 -0.00359 2.23536 A24 1.45783 -0.00010 0.00000 -0.01281 -0.00574 1.45209 A25 2.09151 -0.00041 0.00000 0.00327 0.00278 2.09429 A26 0.73694 0.00050 0.00000 -0.00915 -0.00468 0.73226 A27 1.86297 -0.00029 0.00000 -0.00277 -0.00093 1.86204 A28 1.83520 0.00001 0.00000 0.00542 0.00311 1.83831 A29 1.81133 0.00004 0.00000 -0.00185 -0.00603 1.80530 A30 2.29577 0.00015 0.00000 0.01045 0.00538 2.30115 A31 1.93856 0.00038 0.00000 0.00162 0.00005 1.93861 A32 2.09394 -0.00086 0.00000 -0.00586 0.00067 2.09460 A33 1.04917 0.00050 0.00000 -0.00802 -0.00217 1.04700 A34 1.90432 -0.00024 0.00000 -0.00524 -0.00289 1.90143 A35 2.71526 -0.00071 0.00000 -0.00004 0.00130 2.71656 A36 1.91556 -0.00084 0.00000 -0.01919 -0.00360 1.91197 A37 3.13841 0.00075 0.00000 0.02810 0.00318 3.14159 A38 1.87703 0.00074 0.00000 0.00644 0.00486 1.88189 A39 0.98585 -0.00001 0.00000 -0.00035 0.00068 0.98653 A40 1.22867 0.00022 0.00000 -0.00442 0.00097 1.22963 A41 1.59061 -0.00021 0.00000 0.00485 0.00143 1.59203 A42 1.90831 -0.00015 0.00000 0.00238 0.00027 1.90858 A43 1.81328 0.00046 0.00000 0.00369 0.00082 1.81410 A44 1.96937 0.00027 0.00000 -0.01511 -0.00536 1.96400 A45 1.93330 0.00023 0.00000 -0.00064 0.00098 1.93428 A46 1.88116 0.00035 0.00000 0.00023 0.00001 1.88116 A47 1.80254 -0.00036 0.00000 -0.00139 -0.00018 1.80235 A48 1.96378 0.00020 0.00000 -0.00882 -0.00357 1.96021 A49 1.92720 0.00001 0.00000 -0.00707 -0.00248 1.92472 A50 1.93070 -0.00026 0.00000 -0.00117 -0.00067 1.93002 A51 1.89998 0.00013 0.00000 -0.00271 -0.00073 1.89925 A52 1.89903 0.00026 0.00000 0.00797 0.00325 1.90228 A53 2.00049 -0.00025 0.00000 -0.01165 -0.00464 1.99585 A54 1.91817 0.00018 0.00000 -0.00028 -0.00049 1.91768 A55 1.93014 -0.00019 0.00000 -0.00204 -0.00053 1.92961 A56 1.88491 -0.00012 0.00000 -0.00173 -0.00080 1.88412 A57 2.24326 0.00016 0.00000 0.00929 0.00299 2.24625 A58 1.44841 -0.00019 0.00000 0.00372 0.00205 1.45046 A59 1.84377 0.00085 0.00000 0.00068 0.00102 1.84479 A60 1.95102 -0.00033 0.00000 -0.00135 -0.00145 1.94958 A61 1.91147 -0.00048 0.00000 -0.00212 0.00015 1.91162 A62 1.94590 -0.00029 0.00000 -0.00387 -0.00408 1.94182 A63 1.89217 0.00014 0.00000 -0.00049 0.00005 1.89221 A64 1.15509 -0.00015 0.00000 -0.01864 -0.00669 1.14840 A65 0.85518 0.00001 0.00000 -0.00322 -0.00071 0.85447 A66 2.24266 -0.00005 0.00000 -0.00193 -0.00081 2.24185 A67 0.84770 -0.00029 0.00000 -0.00877 -0.00282 0.84488 A68 1.92143 -0.00025 0.00000 0.00118 0.00095 1.92239 A69 2.28818 -0.00060 0.00000 0.00125 0.00540 2.29358 A70 0.91993 0.00040 0.00000 -0.00068 -0.00006 0.91986 A71 1.47199 -0.00007 0.00000 -0.01972 -0.00716 1.46483 A72 2.06804 0.00088 0.00000 -0.00147 -0.00659 2.06145 A73 2.66226 0.00007 0.00000 -0.00107 -0.00017 2.66209 A74 1.94816 -0.00007 0.00000 -0.00798 -0.00420 1.94396 A75 0.89508 -0.00012 0.00000 -0.00417 -0.00086 0.89423 A76 1.24557 0.00014 0.00000 0.00004 0.00007 1.24564 A77 1.44797 -0.00030 0.00000 -0.01684 -0.00658 1.44139 A78 1.90977 -0.00001 0.00000 0.00002 -0.00023 1.90953 A79 2.04810 0.00023 0.00000 0.01290 0.00439 2.05249 A80 2.02756 0.00002 0.00000 0.00684 0.00240 2.02997 A81 1.01188 -0.00012 0.00000 -0.01220 -0.00479 1.00709 A82 2.09539 -0.00003 0.00000 0.00268 0.00091 2.09630 A83 1.94648 0.00012 0.00000 -0.00003 -0.00015 1.94633 A84 2.31913 0.00013 0.00000 0.00551 0.00207 2.32120 A85 2.01754 -0.00025 0.00000 -0.00559 -0.00197 2.01557 A86 0.78874 -0.00009 0.00000 -0.00982 -0.00352 0.78521 A87 0.80883 -0.00035 0.00000 -0.01263 -0.00410 0.80473 A88 0.90463 -0.00009 0.00000 -0.01118 -0.00357 0.90107 A89 1.81199 -0.00026 0.00000 0.01178 0.00432 1.81632 A90 2.01095 -0.00049 0.00000 0.00048 -0.00013 2.01082 A91 1.94964 0.00026 0.00000 0.01736 0.00586 1.95550 A92 1.93561 -0.00042 0.00000 0.00002 0.00043 1.93604 A93 1.91926 0.00010 0.00000 0.00735 0.00448 1.92374 D1 -1.04456 0.00037 0.00000 0.00961 0.00419 -1.04037 D2 0.25368 -0.00015 0.00000 -0.00995 -0.00340 0.25029 D3 2.08750 0.00025 0.00000 0.00324 0.00180 2.08930 D4 0.99527 -0.00015 0.00000 -0.00246 0.00094 0.99621 D5 2.29352 -0.00067 0.00000 -0.02202 -0.00665 2.28687 D6 -2.15585 -0.00027 0.00000 -0.00883 -0.00145 -2.15730 D7 -1.02797 0.00030 0.00000 0.01133 0.00514 -1.02283 D8 0.27027 -0.00022 0.00000 -0.00823 -0.00244 0.26783 D9 2.10409 0.00018 0.00000 0.00495 0.00275 2.10685 D10 3.12847 0.00024 0.00000 0.00146 0.00061 3.12908 D11 -1.85647 -0.00028 0.00000 -0.01810 -0.00698 -1.86344 D12 -0.02265 0.00012 0.00000 -0.00491 -0.00178 -0.02442 D13 0.96030 -0.00012 0.00000 0.00826 0.00272 0.96302 D14 -1.07686 -0.00009 0.00000 0.00977 0.00438 -1.07248 D15 3.09127 -0.00008 0.00000 0.00844 0.00349 3.09476 D16 -0.81485 0.00030 0.00000 0.02089 0.00713 -0.80772 D17 -2.92422 0.00015 0.00000 0.02370 0.00862 -2.91560 D18 1.30875 0.00008 0.00000 0.02281 0.00816 1.31691 D19 -0.27625 0.00027 0.00000 0.01888 0.00592 -0.27032 D20 1.20891 -0.00004 0.00000 0.01610 0.00612 1.21503 D21 -0.90047 -0.00019 0.00000 0.01891 0.00761 -0.89285 D22 -2.95067 -0.00026 0.00000 0.01802 0.00715 -2.94352 D23 1.74751 -0.00007 0.00000 0.01409 0.00492 1.75243 D24 1.12175 0.00007 0.00000 0.01722 0.00574 1.12749 D25 -0.98763 -0.00008 0.00000 0.02003 0.00724 -0.98040 D26 -3.03784 -0.00016 0.00000 0.01914 0.00677 -3.03107 D27 1.66035 0.00003 0.00000 0.01520 0.00454 1.66489 D28 1.64143 -0.00007 0.00000 0.01535 0.00557 1.64700 D29 -0.46795 -0.00022 0.00000 0.01817 0.00706 -0.46088 D30 -2.51816 -0.00029 0.00000 0.01728 0.00660 -2.51155 D31 2.18003 -0.00010 0.00000 0.01334 0.00437 2.18440 D32 -2.96372 -0.00003 0.00000 0.02107 0.00857 -2.95515 D33 1.21009 -0.00018 0.00000 0.02389 0.01006 1.22015 D34 -0.84012 -0.00025 0.00000 0.02300 0.00960 -0.83052 D35 -2.42512 -0.00006 0.00000 0.01906 0.00736 -2.41775 D36 -1.39858 0.00001 0.00000 0.02467 0.00988 -1.38870 D37 2.39297 0.00010 0.00000 0.00560 0.00332 2.39629 D38 -2.05608 0.00000 0.00000 0.02321 0.00851 -2.04757 D39 1.73547 0.00009 0.00000 0.00415 0.00196 1.73742 D40 2.60566 0.00005 0.00000 0.02105 0.00755 2.61320 D41 0.11402 0.00015 0.00000 0.00198 0.00099 0.11502 D42 -0.00908 -0.00016 0.00000 -0.01002 -0.00320 -0.01229 D43 1.16914 -0.00009 0.00000 -0.01858 -0.00762 1.16151 D44 1.43897 -0.00006 0.00000 -0.03026 -0.00938 1.42959 D45 3.11833 -0.00009 0.00000 -0.00435 -0.00147 3.11686 D46 -1.09618 -0.00009 0.00000 -0.00595 -0.00162 -1.09780 D47 0.08205 -0.00002 0.00000 -0.01451 -0.00604 0.07601 D48 0.35188 0.00001 0.00000 -0.02619 -0.00779 0.34409 D49 2.03124 -0.00001 0.00000 -0.00028 0.00012 2.03136 D50 -3.14040 -0.00003 0.00000 -0.00312 -0.00061 -3.14102 D51 -1.96218 0.00004 0.00000 -0.01168 -0.00503 -1.96721 D52 -1.69235 0.00007 0.00000 -0.02336 -0.00679 -1.69913 D53 -0.01298 0.00005 0.00000 0.00255 0.00112 -0.01186 D54 -1.67786 -0.00010 0.00000 0.00252 0.00086 -1.67700 D55 2.52626 -0.00011 0.00000 0.00678 0.00299 2.52925 D56 1.38111 0.00015 0.00000 0.01225 0.00493 1.38603 D57 -2.73049 0.00029 0.00000 0.01462 0.00580 -2.72469 D58 -2.59606 0.00005 0.00000 0.00997 0.00379 -2.59227 D59 -0.42447 0.00018 0.00000 0.01234 0.00467 -0.41981 D60 1.08993 0.00003 0.00000 0.00266 0.00086 1.09078 D61 -1.12355 0.00099 0.00000 0.00763 0.00166 -1.12189 D62 1.19803 -0.00027 0.00000 -0.01688 -0.00716 1.19086 D63 -3.13569 -0.00006 0.00000 0.00040 -0.00075 -3.13643 D64 -0.19558 -0.00045 0.00000 -0.01266 -0.00487 -0.20045 D65 -2.40905 0.00051 0.00000 -0.00769 -0.00407 -2.41312 D66 -0.08748 -0.00075 0.00000 -0.03220 -0.01289 -0.10037 D67 1.86200 -0.00054 0.00000 -0.01491 -0.00647 1.85552 D68 -2.03884 -0.00004 0.00000 -0.00239 -0.00066 -2.03950 D69 2.03087 0.00092 0.00000 0.00258 0.00014 2.03101 D70 -1.93074 -0.00035 0.00000 -0.02192 -0.00868 -1.93942 D71 0.01873 -0.00014 0.00000 -0.00464 -0.00227 0.01647 D72 -1.40201 0.00030 0.00000 0.01267 0.00485 -1.39716 D73 -2.45635 -0.00034 0.00000 -0.00043 -0.00008 -2.45643 D74 1.44004 0.00047 0.00000 0.02495 0.00973 1.44977 D75 2.70948 0.00008 0.00000 0.00461 0.00539 2.71487 D76 -2.76173 0.00000 0.00000 0.02465 0.01101 -2.75073 D77 -2.35859 -0.00011 0.00000 0.00492 0.00155 -2.35703 D78 -2.22349 -0.00004 0.00000 -0.01354 -0.00195 -2.22545 D79 -1.08143 0.00040 0.00000 0.01651 0.00722 -1.07420 D80 0.94614 -0.00005 0.00000 0.01489 0.00221 0.94835 D81 -2.19222 -0.00082 0.00000 -0.01330 -0.00102 -2.19324 D82 3.12116 0.00007 0.00000 0.01428 0.00692 3.12809 D83 1.20823 -0.00057 0.00000 0.01114 0.00638 1.21461 D84 -2.95542 -0.00057 0.00000 0.00608 0.00123 -2.95419 D85 -0.85804 -0.00092 0.00000 0.00319 0.00046 -0.85757 D86 -0.83168 -0.00013 0.00000 0.00892 0.00666 -0.82502 D87 1.28786 -0.00013 0.00000 0.00386 0.00151 1.28937 D88 -2.89795 -0.00048 0.00000 0.00097 0.00074 -2.89721 D89 -0.42102 -0.00128 0.00000 -0.03370 -0.00115 -0.42218 D90 1.69851 -0.00128 0.00000 -0.03876 -0.00630 1.69221 D91 -2.48729 -0.00163 0.00000 -0.04165 -0.00707 -2.49437 D92 -1.31279 -0.00004 0.00000 0.01594 0.00788 -1.30491 D93 0.80675 -0.00004 0.00000 0.01088 0.00273 0.80948 D94 2.90413 -0.00039 0.00000 0.00799 0.00196 2.90609 D95 1.23251 -0.00012 0.00000 -0.18176 1.09204 2.32455 D96 -2.93114 -0.00011 0.00000 -0.18682 1.08689 -1.84425 D97 -0.83376 -0.00046 0.00000 -0.18971 1.08612 0.25236 D98 -3.01962 0.00020 0.00000 0.01494 0.00564 -3.01398 D99 -0.90009 0.00021 0.00000 0.00988 0.00049 -0.89959 D100 1.19730 -0.00015 0.00000 0.00699 -0.00027 1.19702 D101 0.66529 0.00134 0.00000 0.05575 0.01066 0.67595 D102 2.16205 0.00103 0.00000 0.03733 0.00229 2.16434 D103 1.73787 0.00007 0.00000 -0.00481 -0.00117 1.73670 D104 -3.04855 -0.00024 0.00000 -0.02323 -0.00954 -3.05809 D105 2.46058 -0.00081 0.00000 -0.01769 -0.00456 2.45602 D106 0.39478 -0.00044 0.00000 0.18705 -1.08832 -0.69355 D107 2.94071 -0.00067 0.00000 -0.01612 -0.00481 2.93591 D108 0.07475 -0.00025 0.00000 -0.01794 -0.00641 0.06834 D109 2.14023 0.00002 0.00000 0.00125 0.00018 2.14042 D110 -2.06476 -0.00010 0.00000 -0.01243 -0.00466 -2.06942 D111 -1.85104 -0.00011 0.00000 -0.03391 -0.01179 -1.86283 D112 0.21444 0.00016 0.00000 -0.01472 -0.00520 0.20924 D113 2.29263 0.00004 0.00000 -0.02841 -0.01004 2.28259 D114 2.33713 -0.00082 0.00000 -0.02746 -0.01065 2.32647 D115 -1.88058 -0.00055 0.00000 -0.00826 -0.00406 -1.88464 D116 0.19761 -0.00066 0.00000 -0.02195 -0.00890 0.18871 D117 1.51018 -0.00024 0.00000 -0.00041 -0.00107 1.50910 D118 -0.23155 -0.00018 0.00000 0.00939 0.00336 -0.22819 D119 2.79284 0.00016 0.00000 0.01947 0.00030 2.79315 D120 2.48021 -0.00013 0.00000 0.00713 0.00217 2.48238 D121 1.70539 -0.00029 0.00000 -0.00604 -0.00362 1.70177 D122 -2.65372 0.00048 0.00000 -0.01653 -0.00646 -2.66018 D123 1.88774 0.00053 0.00000 -0.00673 -0.00203 1.88571 D124 -1.37105 0.00087 0.00000 0.00334 -0.00508 -1.37613 D125 -1.68368 0.00058 0.00000 -0.00900 -0.00322 -1.68690 D126 -2.45851 0.00042 0.00000 -0.02216 -0.00900 -2.46751 D127 -1.49703 -0.00035 0.00000 -0.00790 -0.00353 -1.50055 D128 -0.14377 -0.00008 0.00000 0.01588 0.00557 -0.13820 D129 2.98799 -0.00015 0.00000 0.00049 -0.00005 2.98793 D130 2.68284 -0.00038 0.00000 0.00676 0.00198 2.68482 D131 -2.24709 -0.00011 0.00000 0.03053 0.01107 -2.23601 D132 0.88467 -0.00019 0.00000 0.01514 0.00545 0.89012 D133 -0.24836 -0.00003 0.00000 -0.02368 -0.01147 -0.25982 D134 -2.37120 -0.00001 0.00000 -0.02026 -0.00803 -2.37923 D135 1.85018 0.00009 0.00000 -0.02798 -0.01312 1.83705 D136 -0.27267 0.00011 0.00000 -0.02456 -0.00969 -0.28235 D137 -2.35352 -0.00006 0.00000 -0.03157 -0.01475 -2.36827 D138 1.80682 -0.00004 0.00000 -0.02815 -0.01131 1.79551 D139 0.37392 -0.00037 0.00000 -0.01335 -0.00525 0.36867 D140 -0.51965 -0.00013 0.00000 0.00806 0.00277 -0.51688 D141 1.04221 -0.00017 0.00000 -0.02178 -0.00814 1.03407 D142 0.14865 0.00006 0.00000 -0.00036 -0.00012 0.14852 D143 -1.99896 -0.00037 0.00000 -0.03059 -0.00638 -2.00534 D144 -2.89253 -0.00013 0.00000 -0.00917 0.00164 -2.89089 D145 0.24007 -0.00051 0.00000 -0.02423 -0.01043 0.22964 D146 -0.65350 -0.00027 0.00000 -0.00282 -0.00241 -0.65591 D147 -0.56057 0.00004 0.00000 0.00325 0.00122 -0.55936 D148 -1.45414 0.00028 0.00000 0.02466 0.00924 -1.44490 D149 2.62045 0.00041 0.00000 0.02507 0.00366 2.62411 D150 -2.88736 0.00096 0.00000 0.01729 0.00091 -2.88646 D151 -0.08080 0.00001 0.00000 -0.01855 -0.00655 -0.08735 D152 -0.73507 -0.00004 0.00000 -0.00752 -0.00299 -0.73806 D153 2.41452 0.00002 0.00000 0.00492 0.00154 2.41606 D154 0.65531 0.00005 0.00000 -0.02121 -0.00707 0.64824 D155 0.00105 0.00000 0.00000 -0.01018 -0.00352 -0.00247 D156 -3.13255 0.00006 0.00000 0.00226 0.00101 -3.13154 D157 -1.00817 -0.00002 0.00000 0.00085 -0.00010 -1.00827 D158 3.11703 0.00009 0.00000 -0.00256 -0.00145 3.11558 D159 -3.04533 0.00001 0.00000 0.00236 0.00156 -3.04377 D160 1.07987 0.00013 0.00000 -0.00106 0.00021 1.08009 D161 1.12280 0.00003 0.00000 0.00103 0.00067 1.12347 D162 -1.03519 0.00014 0.00000 -0.00238 -0.00068 -1.03586 D163 0.84522 0.00074 0.00000 0.02710 0.01028 0.85550 D164 2.96231 0.00056 0.00000 0.03483 0.01447 2.97677 D165 2.87279 0.00029 0.00000 0.02548 0.00527 2.87805 D166 -1.29331 0.00011 0.00000 0.03321 0.00945 -1.28386 D167 -1.23537 0.00041 0.00000 0.02487 0.00998 -1.22540 D168 0.88171 0.00023 0.00000 0.03260 0.01416 0.89588 D169 -2.22715 -0.00010 0.00000 0.00086 0.00108 -2.22607 D170 0.79725 0.00025 0.00000 0.01094 -0.00197 0.79527 D171 1.87337 0.00024 0.00000 0.02322 0.00814 1.88151 D172 -1.27806 0.00017 0.00000 0.00783 0.00252 -1.27554 D173 1.81271 -0.00007 0.00000 -0.02205 -0.00841 1.80430 D174 -2.37194 0.00005 0.00000 -0.02635 -0.01007 -2.38201 D175 -0.29246 -0.00010 0.00000 -0.02993 -0.01169 -0.30415 Item Value Threshold Converged? Maximum Force 0.003314 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.027790 0.001800 NO RMS Displacement 0.005019 0.001200 NO Predicted change in Energy=-3.152649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537738 0.826497 2.555998 2 6 0 -0.841452 2.156463 2.665270 3 6 0 0.495525 2.076649 2.567333 4 6 0 0.967845 0.639675 2.385626 5 6 0 0.369487 0.186025 1.080222 6 6 0 -1.172269 0.233584 1.179455 7 6 0 -0.976459 -0.105121 3.651413 8 6 0 0.557002 -0.034669 3.686284 9 6 0 0.711452 1.314666 0.101527 10 8 0 -0.441920 1.751948 -0.549296 11 6 0 -1.565865 1.153700 0.041170 12 8 0 -2.639730 1.452792 -0.452903 13 1 0 -1.637799 -0.773824 1.042151 14 1 0 0.742944 -0.793212 0.701785 15 8 0 1.751806 1.926438 -0.096219 16 1 0 -2.647415 0.925696 2.654225 17 1 0 -1.304369 -1.153303 3.436685 18 1 0 1.006645 -1.051391 3.783962 19 1 0 2.089534 0.588845 2.310604 20 1 0 1.222037 2.890635 2.592872 21 1 0 -1.430131 3.067863 2.799383 22 1 0 -1.405895 0.194795 4.639347 23 1 0 0.896020 0.586511 4.552975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505180 0.000000 3 C 2.386874 1.342932 0.000000 4 C 2.518308 2.377477 1.523482 0.000000 5 C 2.495121 2.803815 2.408701 1.505958 0.000000 6 C 1.542720 2.452458 2.846863 2.489949 1.545678 7 C 1.543659 2.470925 2.846417 2.436649 2.916738 8 C 2.531223 2.792705 2.390292 1.521593 2.622104 9 C 3.364757 3.113344 2.589873 2.395509 1.532519 10 O 3.420545 3.264459 3.270720 3.440691 2.401213 11 C 2.536181 2.901071 3.388608 3.490041 2.400336 12 O 3.264983 3.667692 4.397823 4.661867 3.607016 13 H 2.205169 3.443148 3.873299 3.254579 2.225299 14 H 3.356050 3.881516 3.431849 2.222401 1.114266 15 O 4.366374 3.795223 2.948782 2.903430 2.514728 16 H 1.118423 2.185500 3.348180 3.636489 3.482283 17 H 2.179376 3.429858 3.798418 3.079359 3.185673 18 H 3.392381 3.867462 3.395006 2.194665 3.040950 19 H 3.643323 3.342737 2.195526 1.125344 2.152827 20 H 3.446503 2.191400 1.091350 2.274727 3.214011 21 H 2.257108 1.093242 2.178188 3.437670 3.807772 22 H 2.181003 2.839669 3.383787 3.303303 3.977364 23 H 3.157323 3.007821 2.514693 2.169190 3.535199 6 7 8 9 10 6 C 0.000000 7 C 2.502727 0.000000 8 C 3.057210 1.535475 0.000000 9 C 2.424679 4.179298 3.833412 0.000000 10 O 2.414004 4.623894 4.704252 1.394651 0.000000 11 C 1.515659 3.868577 4.382425 2.283796 1.403497 12 O 2.510877 4.694569 5.437326 3.399543 2.220170 13 H 1.118232 2.773587 3.514959 3.281089 3.215953 14 H 2.224976 3.482833 3.084996 2.191906 3.073588 15 O 3.611552 5.061167 4.425023 1.222990 2.246811 16 H 2.197731 2.202058 3.500819 4.236691 3.976109 17 H 2.652546 1.119070 2.185942 4.612775 5.007230 18 H 3.630741 2.201295 1.115995 4.386992 5.360427 19 H 3.470600 3.417554 2.151725 2.702952 3.992505 20 H 3.845824 3.863735 3.192996 2.991851 3.733441 21 H 3.274721 3.316565 3.789590 3.865036 3.731199 22 H 3.467988 1.118203 2.194070 5.131187 5.502362 23 H 3.972784 2.190284 1.118905 4.514384 5.401990 11 12 13 14 15 11 C 0.000000 12 O 1.219324 0.000000 13 H 2.173128 2.863018 0.000000 14 H 3.091517 4.221412 2.405028 0.000000 15 O 3.409244 4.431383 4.480705 3.008506 0.000000 16 H 2.837215 3.151529 2.550779 4.273312 5.283897 17 H 4.113414 4.868657 2.447238 3.435235 5.595214 18 H 5.048636 6.125195 3.819378 3.104192 4.947578 19 H 4.339508 5.545206 4.166395 2.512306 2.774168 20 H 4.159390 5.124196 4.900168 4.168508 2.905433 21 H 3.360087 3.827395 4.229604 4.902047 4.451076 22 H 4.699822 5.388499 3.732535 4.593262 5.949390 23 H 5.170974 6.189571 4.538351 4.093742 4.913530 16 17 18 19 20 16 H 0.000000 17 H 2.595815 0.000000 18 H 4.305500 2.339182 0.000000 19 H 4.761326 3.977652 2.456381 0.000000 20 H 4.340207 4.842332 4.123671 2.475977 0.000000 21 H 2.468143 4.270857 4.886259 4.332721 2.666092 22 H 2.452815 1.809439 2.846930 4.218571 4.285048 23 H 4.034381 3.019067 1.812827 2.540218 3.042578 21 22 23 21 H 0.000000 22 H 3.411829 0.000000 23 H 3.826640 2.336603 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 0.867885 -1.346613 0.292337 2 6 0 0.705489 -0.458206 1.496466 3 6 0 0.860330 0.848715 1.229165 4 6 0 1.181192 1.094839 -0.239667 5 6 0 -0.019802 0.595315 -0.998614 6 6 0 -0.198501 -0.917469 -0.736566 7 6 0 2.262766 -1.087280 -0.315887 8 6 0 2.532618 0.420412 -0.424167 9 6 0 -1.209734 1.237978 -0.277737 10 8 0 -2.142602 0.262445 0.073182 11 6 0 -1.602376 -1.009360 -0.172727 12 8 0 -2.334376 -1.949386 0.086653 13 1 0 -0.116536 -1.523129 -1.672995 14 1 0 -0.032596 0.844949 -2.084481 15 8 0 -1.397528 2.381758 0.112399 16 1 0 0.745872 -2.427967 0.550515 17 1 0 2.306522 -1.555502 -1.331353 18 1 0 2.992356 0.679584 -1.407485 19 1 0 1.313201 2.193106 -0.446500 20 1 0 0.772335 1.691421 1.917023 21 1 0 0.471278 -0.899499 2.468878 22 1 0 3.036168 -1.579642 0.324274 23 1 0 3.228252 0.748163 0.388619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3422950 0.9227272 0.6824070 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 476.9319623303 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=895364. SCF Done: E(RAM1) = -0.142454203825 A.U. after 12 cycles Convg = 0.4696D-08 -V/T = 0.9970 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 -0.003978789 -0.000625294 0.002073407 2 6 -0.002495895 0.002406564 0.003016624 3 6 0.000045976 -0.000639980 0.001086673 4 6 0.038975611 0.021372562 0.023473749 5 6 -0.004360231 -0.000705773 -0.006501644 6 6 0.001241074 0.000456346 -0.000703257 7 6 -0.000633703 -0.000994472 -0.000084126 8 6 -0.023054449 -0.012144674 -0.012042974 9 6 -0.000235008 -0.003069517 -0.002128654 10 8 0.000160584 -0.000020839 -0.000660013 11 6 0.000378023 -0.000991762 -0.000637418 12 8 0.000203551 0.000221755 0.000119943 13 1 -0.000458917 0.000727760 0.000208129 14 1 0.000981581 -0.000634970 0.002186320 15 8 -0.007846531 -0.005678776 -0.007922353 16 1 0.000099176 -0.000538944 -0.000310902 17 1 -0.000449364 -0.000155875 0.000460387 18 1 -0.000537902 -0.000510179 -0.000380851 19 1 0.000362341 0.001509195 -0.002076316 20 1 -0.000329428 0.000423655 0.000701791 21 1 0.000033273 0.000143396 0.000470386 22 1 0.000392721 0.000270050 -0.000167209 23 1 0.001506307 -0.000820227 -0.000181690 ------------------------------------------------------------------- Cartesian Forces: Max 0.038975611 RMS 0.007274846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. NTrRot= -1 NTRed= 309 NAtoms= 23 NSkip= 246 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in C:\G09W\l103.exe at Thu Nov 10 15:08:54 2011. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1