Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81927/Gau-16602.inp" -scrdir="/home/scan-user-1/run/81927/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16603. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 31-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5536301.cx1b/rwf ----------------------------------------------- # opt=(calcall,qst3) freq am1 geom=connectivity ----------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1,27=203/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1,27=203/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.61172 0.79254 3.54696 C -1.18512 2.14444 1.10066 C -1.96012 2.30891 2.18552 C -1.57855 1.72242 3.47515 H -0.35171 0.33165 4.49744 H -1.44885 2.60767 0.15235 H -2.87401 2.89635 2.13165 H -2.10914 2.04251 4.36913 C 0.11952 1.3864 1.19977 H 0.38387 0.93604 0.23576 H 0.92447 2.10579 1.42931 C 0.07241 0.30108 2.29118 H 1.08674 -0.05192 2.51151 H -0.47925 -0.57745 1.91433 C 3.87711 -1.64994 -0.93124 C 3.00301 -1.13612 0.16258 C 3.36984 -1.72963 1.30158 C 4.49894 -2.6562 0.99969 O 4.76257 -2.56616 -0.36606 H 2.2253 -0.40584 -0.01914 H 2.9728 -1.61522 2.3018 O 3.88313 -1.37936 -2.09799 O 5.11657 -3.37515 1.73197 Add virtual bond connecting atoms H20 and H10 Dist= 4.33D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11719 -1.29716 -0.03839 C -1.11778 1.2969 -0.03912 C -2.33567 0.66882 -0.68513 C -2.33543 -0.67008 -0.68465 H -1.13229 -2.38946 -0.06351 H -1.13371 2.38917 -0.06502 H -3.13741 1.27759 -1.09406 H -3.13696 -1.27943 -1.09311 C -1.04005 0.77794 1.425 H -0.14418 1.17653 1.91491 H -1.89839 1.16658 1.981 C -1.03912 -0.77734 1.42538 H -1.89638 -1.16684 1.98246 H -0.14226 -1.17463 1.91465 C 1.44782 1.15075 -0.18385 C 0.12383 0.76979 -0.82756 C 0.12405 -0.76991 -0.82743 C 1.44821 -1.15048 -0.18385 O 2.15246 0.00026 0.16294 H 0.11111 1.19255 -1.83695 H 0.11089 -1.1929 -1.8367 O 1.88887 2.24185 0.03814 O 1.88961 -2.24142 0.03816 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11719 -1.29716 -0.03839 C -1.11778 1.2969 -0.03912 C -2.33567 0.66882 -0.68513 C -2.33543 -0.67008 -0.68465 H -1.13229 -2.38946 -0.06351 H -1.13371 2.38917 -0.06502 H -3.13741 1.27759 -1.09406 H -3.13696 -1.27943 -1.09311 C -1.04005 0.77794 1.425 H -0.14418 1.17653 1.91491 H -1.89839 1.16658 1.981 C -1.03912 -0.77734 1.42538 H -1.89638 -1.16684 1.98246 H -0.14226 -1.17463 1.91465 C 1.8816 0.75301 -0.3799 C 0.55762 0.37205 -1.02361 C 0.55784 -1.16765 -1.02348 C 1.88199 -1.54822 -0.3799 O 2.58624 -0.39748 -0.03311 H 0.5449 0.79481 -2.033 H 0.54468 -1.59064 -2.03275 O 2.32266 1.8441 -0.15791 O 2.32339 -2.63916 -0.15789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5149 1.3434 1.5149 calculate D2E/DX2 analyti! ! R2 R(1,5) 1.0927 1.0879 1.0927 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.5553 1.5121 1.5553 calculate D2E/DX2 analyti! ! R4 R(1,17) 1.9475 5.2207 1.5624 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.515 1.3434 1.515 calculate D2E/DX2 analyti! ! R6 R(2,6) 1.0927 1.0879 1.0927 calculate D2E/DX2 analyti! ! R7 R(2,9) 1.5553 1.5121 1.5553 calculate D2E/DX2 analyti! ! R8 R(2,16) 2.1521 5.4021 1.5624 calculate D2E/DX2 analyti! ! R9 R(3,4) 1.3389 1.4672 1.3389 calculate D2E/DX2 analyti! ! R10 R(3,7) 1.0866 1.0877 1.0866 calculate D2E/DX2 analyti! ! R11 R(4,8) 1.0866 1.0877 1.0866 calculate D2E/DX2 analyti! ! R12 R(9,10) 1.0961 1.0964 1.0961 calculate D2E/DX2 analyti! ! R13 R(9,11) 1.094 1.1037 1.094 calculate D2E/DX2 analyti! ! R14 R(9,12) 1.5553 1.5399 1.5553 calculate D2E/DX2 analyti! ! R15 R(10,20) 4.0257 2.2927 3.7606 calculate D2E/DX2 analyti! ! R16 R(12,13) 1.0941 1.0964 1.0941 calculate D2E/DX2 analyti! ! R17 R(12,14) 1.0962 1.1037 1.0962 calculate D2E/DX2 analyti! ! R18 R(15,16) 1.5207 1.4915 1.5207 calculate D2E/DX2 analyti! ! R19 R(15,19) 1.393 1.3939 1.393 calculate D2E/DX2 analyti! ! R20 R(15,22) 1.1976 1.1977 1.1976 calculate D2E/DX2 analyti! ! R21 R(16,17) 1.5397 1.3357 1.5397 calculate D2E/DX2 analyti! ! R22 R(16,20) 1.0944 1.0822 1.0944 calculate D2E/DX2 analyti! ! R23 R(17,18) 1.5207 1.4915 1.5207 calculate D2E/DX2 analyti! ! R24 R(17,21) 1.0944 1.0822 1.0944 calculate D2E/DX2 analyti! ! R25 R(18,19) 1.393 1.3939 1.393 calculate D2E/DX2 analyti! ! R26 R(18,23) 1.1976 1.1978 1.1976 calculate D2E/DX2 analyti! ! A1 A(4,1,5) 113.1328 120.7962 113.1328 calculate D2E/DX2 analyti! ! A2 A(4,1,12) 107.6686 120.411 107.6686 calculate D2E/DX2 analyti! ! A3 A(4,1,17) 116.637 149.3514 106.4828 calculate D2E/DX2 analyti! ! A4 A(5,1,12) 110.8808 118.6703 110.8808 calculate D2E/DX2 analyti! ! A5 A(5,1,17) 93.8269 89.3597 109.6764 calculate D2E/DX2 analyti! ! A6 A(12,1,17) 114.2457 30.7696 108.8217 calculate D2E/DX2 analyti! ! A7 A(3,2,6) 113.1165 120.7962 113.1165 calculate D2E/DX2 analyti! ! A8 A(3,2,9) 107.6535 120.411 107.6535 calculate D2E/DX2 analyti! ! A9 A(3,2,16) 104.6317 131.4418 106.4869 calculate D2E/DX2 analyti! ! A10 A(6,2,9) 110.8908 118.6703 110.8908 calculate D2E/DX2 analyti! ! A11 A(6,2,16) 115.4728 107.1677 109.6861 calculate D2E/DX2 analyti! ! A12 A(9,2,16) 104.3787 15.8565 108.8296 calculate D2E/DX2 analyti! ! A13 A(2,3,4) 114.4746 120.7208 114.4746 calculate D2E/DX2 analyti! ! A14 A(2,3,7) 121.4254 120.7196 121.4254 calculate D2E/DX2 analyti! ! A15 A(4,3,7) 124.0932 118.5486 124.0932 calculate D2E/DX2 analyti! ! A16 A(1,4,3) 114.4712 120.7208 114.4712 calculate D2E/DX2 analyti! ! A17 A(1,4,8) 121.4294 120.7196 121.4294 calculate D2E/DX2 analyti! ! A18 A(3,4,8) 124.0928 118.5486 124.0928 calculate D2E/DX2 analyti! ! A19 A(2,9,10) 109.8924 110.8744 109.8924 calculate D2E/DX2 analyti! ! A20 A(2,9,11) 108.703 108.429 108.703 calculate D2E/DX2 analyti! ! A21 A(2,9,12) 109.5076 111.9238 109.5076 calculate D2E/DX2 analyti! ! A22 A(10,9,11) 106.5533 105.9477 106.5533 calculate D2E/DX2 analyti! ! A23 A(10,9,12) 111.2872 109.9409 111.2872 calculate D2E/DX2 analyti! ! A24 A(11,9,12) 110.8292 109.5299 110.8292 calculate D2E/DX2 analyti! ! A25 A(9,10,20) 70.5554 122.1292 67.1149 calculate D2E/DX2 analyti! ! A26 A(1,12,9) 109.5094 111.9238 109.5094 calculate D2E/DX2 analyti! ! A27 A(1,12,13) 108.7178 110.8744 108.7178 calculate D2E/DX2 analyti! ! A28 A(1,12,14) 109.8778 108.429 109.8778 calculate D2E/DX2 analyti! ! A29 A(9,12,13) 110.8343 109.9409 110.8343 calculate D2E/DX2 analyti! ! A30 A(9,12,14) 111.2864 109.5299 111.2864 calculate D2E/DX2 analyti! ! A31 A(13,12,14) 106.547 105.9477 106.547 calculate D2E/DX2 analyti! ! A32 A(16,15,19) 109.8097 107.5402 109.8097 calculate D2E/DX2 analyti! ! A33 A(16,15,22) 128.8548 129.7575 128.8548 calculate D2E/DX2 analyti! ! A34 A(19,15,22) 121.333 122.7022 121.333 calculate D2E/DX2 analyti! ! A35 A(2,16,15) 112.117 142.2719 113.1889 calculate D2E/DX2 analyti! ! A36 A(2,16,17) 115.456 109.5529 109.7215 calculate D2E/DX2 analyti! ! A37 A(2,16,20) 104.2914 20.3176 109.0177 calculate D2E/DX2 analyti! ! A38 A(15,16,17) 104.4992 108.1405 104.4992 calculate D2E/DX2 analyti! ! A39 A(15,16,20) 107.6839 122.0388 107.6839 calculate D2E/DX2 analyti! ! A40 A(17,16,20) 112.7287 129.8208 112.7287 calculate D2E/DX2 analyti! ! A41 A(1,17,16) 93.8083 86.7117 109.7173 calculate D2E/DX2 analyti! ! A42 A(1,17,18) 121.2126 164.693 113.1772 calculate D2E/DX2 analyti! ! A43 A(1,17,21) 115.4941 43.2488 109.0101 calculate D2E/DX2 analyti! ! A44 A(16,17,18) 104.5026 108.1402 104.5026 calculate D2E/DX2 analyti! ! A45 A(16,17,21) 112.7323 129.8208 112.7323 calculate D2E/DX2 analyti! ! A46 A(18,17,21) 107.7009 122.039 107.7009 calculate D2E/DX2 analyti! ! A47 A(17,18,19) 109.807 107.5405 109.807 calculate D2E/DX2 analyti! ! A48 A(17,18,23) 128.8562 129.7561 128.8562 calculate D2E/DX2 analyti! ! A49 A(19,18,23) 121.3342 122.7034 121.3342 calculate D2E/DX2 analyti! ! A50 A(15,19,18) 111.3807 108.6386 111.3807 calculate D2E/DX2 analyti! ! A51 A(10,20,16) 30.0194 162.4539 22.9237 calculate D2E/DX2 analyti! ! D1 D(5,1,4,3) -179.1241 -177.8472 -179.1241 calculate D2E/DX2 analyti! ! D2 D(5,1,4,8) 1.7752 0.9276 1.7752 calculate D2E/DX2 analyti! ! D3 D(12,1,4,3) 57.9972 -1.9253 57.9972 calculate D2E/DX2 analyti! ! D4 D(12,1,4,8) -121.1034 176.8495 -121.1034 calculate D2E/DX2 analyti! ! D5 D(17,1,4,3) -71.9382 13.5271 -58.5771 calculate D2E/DX2 analyti! ! D6 D(17,1,4,8) 108.9611 -167.6981 122.3223 calculate D2E/DX2 analyti! ! D7 D(4,1,12,9) -54.9422 30.0189 -54.9422 calculate D2E/DX2 analyti! ! D8 D(4,1,12,13) 66.2861 153.1769 66.2861 calculate D2E/DX2 analyti! ! D9 D(4,1,12,14) -177.4656 -90.9086 -177.4656 calculate D2E/DX2 analyti! ! D10 D(5,1,12,9) -179.1927 -153.9735 -179.1927 calculate D2E/DX2 analyti! ! D11 D(5,1,12,13) -57.9645 -30.8155 -57.9645 calculate D2E/DX2 analyti! ! D12 D(5,1,12,14) 58.2839 85.099 58.2839 calculate D2E/DX2 analyti! ! D13 D(17,1,12,9) 76.3206 -134.5849 60.0927 calculate D2E/DX2 analyti! ! D14 D(17,1,12,13) -162.4511 -11.4269 -178.679 calculate D2E/DX2 analyti! ! D15 D(17,1,12,14) -46.2028 104.4876 -62.4307 calculate D2E/DX2 analyti! ! D16 D(4,1,17,16) 60.1543 -9.8272 55.6136 calculate D2E/DX2 analyti! ! D17 D(4,1,17,18) 169.6533 -176.0903 171.8972 calculate D2E/DX2 analyti! ! D18 D(4,1,17,21) -57.2845 165.9337 -68.2797 calculate D2E/DX2 analyti! ! D19 D(5,1,17,16) 178.4515 179.9268 178.3594 calculate D2E/DX2 analyti! ! D20 D(5,1,17,18) -72.0495 13.6637 -65.357 calculate D2E/DX2 analyti! ! D21 D(5,1,17,21) 61.0127 -4.3122 54.466 calculate D2E/DX2 analyti! ! D22 D(12,1,17,16) -66.5935 16.862 -60.1878 calculate D2E/DX2 analyti! ! D23 D(12,1,17,18) 42.9055 -149.401 56.0958 calculate D2E/DX2 analyti! ! D24 D(12,1,17,21) 175.9677 -167.377 175.9189 calculate D2E/DX2 analyti! ! D25 D(6,2,3,4) 179.1354 -177.8472 179.1354 calculate D2E/DX2 analyti! ! D26 D(6,2,3,7) -1.7713 0.9276 -1.7713 calculate D2E/DX2 analyti! ! D27 D(9,2,3,4) -57.9949 -1.9253 -57.9949 calculate D2E/DX2 analyti! ! D28 D(9,2,3,7) 121.0985 176.8495 121.0985 calculate D2E/DX2 analyti! ! D29 D(16,2,3,4) 52.6407 12.2103 58.5833 calculate D2E/DX2 analyti! ! D30 D(16,2,3,7) -128.2659 -169.0149 -122.3233 calculate D2E/DX2 analyti! ! D31 D(3,2,9,10) 177.5264 153.1769 177.5264 calculate D2E/DX2 analyti! ! D32 D(3,2,9,11) -66.2181 -90.9086 -66.2181 calculate D2E/DX2 analyti! ! D33 D(3,2,9,12) 54.9937 30.0189 54.9937 calculate D2E/DX2 analyti! ! D34 D(6,2,9,10) -58.2473 -30.8155 -58.2473 calculate D2E/DX2 analyti! ! D35 D(6,2,9,11) 58.0082 85.099 58.0082 calculate D2E/DX2 analyti! ! D36 D(6,2,9,12) 179.22 -153.9735 179.22 calculate D2E/DX2 analyti! ! D37 D(16,2,9,10) 66.7178 15.2464 62.4906 calculate D2E/DX2 analyti! ! D38 D(16,2,9,11) -177.0267 131.1609 178.7461 calculate D2E/DX2 analyti! ! D39 D(16,2,9,12) -55.8148 -107.9116 -60.0421 calculate D2E/DX2 analyti! ! D40 D(3,2,16,15) -172.7485 168.2331 -171.8704 calculate D2E/DX2 analyti! ! D41 D(3,2,16,17) -53.2256 -9.2025 -55.5812 calculate D2E/DX2 analyti! ! D42 D(3,2,16,20) 71.0269 174.4543 68.3154 calculate D2E/DX2 analyti! ! D43 D(6,2,16,15) 62.234 -2.7337 65.3955 calculate D2E/DX2 analyti! ! D44 D(6,2,16,17) -178.243 179.8307 -178.3154 calculate D2E/DX2 analyti! ! D45 D(6,2,16,20) -53.9905 3.4875 -54.4188 calculate D2E/DX2 analyti! ! D46 D(9,2,16,15) -59.7636 -141.3372 -56.0805 calculate D2E/DX2 analyti! ! D47 D(9,2,16,17) 59.7593 41.2272 60.2087 calculate D2E/DX2 analyti! ! D48 D(9,2,16,20) -175.9882 -135.116 -175.8948 calculate D2E/DX2 analyti! ! D49 D(2,3,4,1) -0.0099 -13.7754 -0.0099 calculate D2E/DX2 analyti! ! D50 D(2,3,4,8) 179.0634 167.4236 179.0634 calculate D2E/DX2 analyti! ! D51 D(7,3,4,1) -179.0756 167.4236 -179.0756 calculate D2E/DX2 analyti! ! D52 D(7,3,4,8) -0.0023 -11.3774 -0.0023 calculate D2E/DX2 analyti! ! D53 D(2,9,10,20) -29.7668 -176.2573 -21.7054 calculate D2E/DX2 analyti! ! D54 D(11,9,10,20) -147.3672 66.3006 -139.3059 calculate D2E/DX2 analyti! ! D55 D(12,9,10,20) 91.707 -51.9631 99.7683 calculate D2E/DX2 analyti! ! D56 D(2,9,12,1) -0.0378 -42.129 -0.0378 calculate D2E/DX2 analyti! ! D57 D(2,9,12,13) -119.9784 -165.8133 -119.9784 calculate D2E/DX2 analyti! ! D58 D(2,9,12,14) 121.6424 78.1585 121.6424 calculate D2E/DX2 analyti! ! D59 D(10,9,12,1) -121.7356 -165.8133 -121.7356 calculate D2E/DX2 analyti! ! D60 D(10,9,12,13) 118.3238 70.5025 118.3238 calculate D2E/DX2 analyti! ! D61 D(10,9,12,14) -0.0554 -45.5258 -0.0554 calculate D2E/DX2 analyti! ! D62 D(11,9,12,1) 119.8802 78.1585 119.8802 calculate D2E/DX2 analyti! ! D63 D(11,9,12,13) -0.0604 -45.5258 -0.0604 calculate D2E/DX2 analyti! ! D64 D(11,9,12,14) -118.4396 -161.5541 -118.4396 calculate D2E/DX2 analyti! ! D65 D(9,10,20,16) -89.1521 36.8626 -77.6235 calculate D2E/DX2 analyti! ! D66 D(19,15,16,2) 125.5902 -177.4546 119.1733 calculate D2E/DX2 analyti! ! D67 D(19,15,16,17) -0.1646 0.0025 -0.1646 calculate D2E/DX2 analyti! ! D68 D(19,15,16,20) -120.252 -179.9987 -120.252 calculate D2E/DX2 analyti! ! D69 D(22,15,16,2) -53.827 2.543 -60.2438 calculate D2E/DX2 analyti! ! D70 D(22,15,16,17) -179.5818 -179.9999 -179.5818 calculate D2E/DX2 analyti! ! D71 D(22,15,16,20) 60.3308 -0.0011 60.3308 calculate D2E/DX2 analyti! ! D72 D(16,15,19,18) 0.2912 0.0005 0.2912 calculate D2E/DX2 analyti! ! D73 D(22,15,19,18) 179.7598 -179.9973 179.7598 calculate D2E/DX2 analyti! ! D74 D(2,16,17,1) -0.0163 2.1272 -0.0215 calculate D2E/DX2 analyti! ! D75 D(2,16,17,18) -123.6357 178.3448 -121.6597 calculate D2E/DX2 analyti! ! D76 D(2,16,17,21) 119.6924 -1.6537 121.6684 calculate D2E/DX2 analyti! ! D77 D(15,16,17,1) 123.6119 -176.2218 121.6308 calculate D2E/DX2 analyti! ! D78 D(15,16,17,18) -0.0075 -0.0042 -0.0075 calculate D2E/DX2 analyti! ! D79 D(15,16,17,21) -116.6793 179.9973 -116.6793 calculate D2E/DX2 analyti! ! D80 D(20,16,17,1) -119.7404 3.7795 -121.7216 calculate D2E/DX2 analyti! ! D81 D(20,16,17,18) 116.6402 179.9971 116.6402 calculate D2E/DX2 analyti! ! D82 D(20,16,17,21) -0.0317 -0.0014 -0.0317 calculate D2E/DX2 analyti! ! D83 D(15,16,20,10) -86.7731 166.09 -77.1746 calculate D2E/DX2 analyti! ! D84 D(17,16,20,10) 158.4891 -13.9114 168.0876 calculate D2E/DX2 analyti! ! D85 D(1,17,18,19) -103.529 165.5583 -119.1514 calculate D2E/DX2 analyti! ! D86 D(1,17,18,23) 75.8816 -14.4493 60.2592 calculate D2E/DX2 analyti! ! D87 D(16,17,18,19) 0.1774 0.0046 0.1774 calculate D2E/DX2 analyti! ! D88 D(16,17,18,23) 179.5881 179.997 179.5881 calculate D2E/DX2 analyti! ! D89 D(21,17,18,19) 120.2791 -179.9967 120.2791 calculate D2E/DX2 analyti! ! D90 D(21,17,18,23) -60.3102 -0.0044 -60.3102 calculate D2E/DX2 analyti! ! D91 D(17,18,19,15) -0.2963 -0.003 -0.2963 calculate D2E/DX2 analyti! ! D92 D(23,18,19,15) -179.759 -179.996 -179.759 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 -1.117186 -1.297159 -0.038394 2 6 0 -1.117779 1.296903 -0.039120 3 6 0 -2.335669 0.668820 -0.685131 4 6 0 -2.335425 -0.670080 -0.684650 5 1 0 -1.132294 -2.389461 -0.063506 6 1 0 -1.133706 2.389168 -0.065024 7 1 0 -3.137412 1.277590 -1.094063 8 1 0 -3.136963 -1.279426 -1.093112 9 6 0 -1.040049 0.777937 1.425002 10 1 0 -0.144183 1.176531 1.914913 11 1 0 -1.898389 1.166581 1.980998 12 6 0 -1.039116 -0.777344 1.425383 13 1 0 -1.896383 -1.166840 1.982462 14 1 0 -0.142255 -1.174626 1.914646 15 6 0 1.881603 0.753010 -0.379903 16 6 0 0.557621 0.372046 -1.023609 17 6 0 0.557840 -1.167650 -1.023481 18 6 0 1.881992 -1.548219 -0.379895 19 8 0 2.586244 -0.397476 -0.033109 20 1 0 0.544895 0.794810 -2.033000 21 1 0 0.544677 -1.590644 -2.032754 22 8 0 2.322659 1.844105 -0.157910 23 8 0 2.323394 -2.639164 -0.157889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594062 0.000000 3 C 2.401675 1.514950 0.000000 4 C 1.514920 2.401748 1.338900 0.000000 5 H 1.092695 3.686473 3.344789 2.188519 0.000000 6 H 3.686460 1.092688 2.188343 3.344707 4.778629 7 H 3.438762 2.278639 1.086563 2.145745 4.304626 8 H 2.278650 3.438819 2.145736 1.086557 2.512163 9 C 2.540374 1.555320 2.478548 2.867993 3.500939 10 H 3.298679 2.186464 3.438111 3.869010 4.196046 11 H 3.279975 2.169611 2.747221 3.266497 4.172809 12 C 1.555296 2.540366 2.868224 2.478742 2.196450 13 H 2.169790 3.280708 3.267824 2.748275 2.502922 14 H 2.186291 3.298076 3.868876 3.438154 2.523705 15 C 3.648638 3.067287 4.229141 4.461097 4.365639 16 C 2.561615 2.152103 2.928100 3.093645 3.376912 17 C 1.947532 3.138581 3.443762 2.955227 2.295850 18 C 3.028981 4.148430 4.774631 4.318635 3.145427 19 O 3.811149 4.073174 5.078125 4.972087 4.218584 20 H 3.334262 2.644266 3.182809 3.501456 4.102615 21 H 2.612546 3.882817 3.900982 3.310561 2.707079 22 O 4.659867 3.485707 4.833144 5.319430 5.465226 23 O 3.694976 5.229570 5.738259 5.085211 3.465983 6 7 8 9 10 6 H 0.000000 7 H 2.511845 0.000000 8 H 4.304484 2.557016 0.000000 9 C 2.196592 3.315761 3.869197 0.000000 10 H 2.523845 4.245417 4.902721 1.096114 0.000000 11 H 2.503131 3.317153 4.119122 1.094040 1.755479 12 C 3.501008 3.869523 3.316001 1.555281 2.204126 13 H 4.173616 4.120728 3.318263 2.196868 2.926800 14 H 4.195557 4.902720 4.245688 2.204152 2.351158 15 C 3.445033 5.096638 5.461270 3.434291 3.090204 16 C 2.801474 3.805029 4.047486 2.951778 3.126442 17 C 4.053508 4.431599 3.697149 3.511927 3.823896 18 C 4.969567 5.804279 5.076499 4.148130 4.098267 19 O 4.648057 6.057368 5.886981 4.081383 3.705067 20 H 3.038521 3.830674 4.329194 3.803960 4.025737 21 H 4.746350 4.760850 3.812382 4.480805 4.869893 22 O 3.500312 5.568635 6.359129 3.866540 3.290526 23 O 6.102810 6.785115 5.704299 5.049245 4.994494 11 12 13 14 15 11 H 0.000000 12 C 2.196794 0.000000 13 H 2.333422 1.094052 0.000000 14 H 2.927398 1.096162 1.755456 0.000000 15 C 4.475850 3.759208 4.851780 3.616177 0.000000 16 C 3.961179 3.141374 4.174538 3.393430 1.520664 17 C 4.528641 2.949499 3.880581 3.020393 2.419809 18 C 5.218739 3.519396 4.472393 3.082542 2.301229 19 O 5.158957 3.926160 4.974776 3.441282 1.392984 20 H 4.713813 4.115966 5.092332 4.464836 2.126327 21 H 5.448033 3.889546 4.718087 4.028264 3.164175 22 O 4.780294 4.547565 5.607789 4.414072 1.197622 23 O 6.073054 4.156874 4.955337 3.538319 3.428019 16 17 18 19 20 16 C 0.000000 17 C 1.539696 0.000000 18 C 2.419864 1.520662 0.000000 19 O 2.385071 2.385042 1.392997 0.000000 20 H 1.094423 2.206931 3.163917 3.096484 0.000000 21 H 2.206965 1.094408 2.126536 3.096809 2.385454 22 O 2.455962 3.596452 3.428021 2.260473 2.788804 23 O 3.596500 2.455969 1.197616 2.260492 4.297822 21 22 23 21 H 0.000000 22 O 4.298111 0.000000 23 O 2.788969 4.483269 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 -1.100108 -1.337692 0.009938 2 6 0 -1.626620 1.198960 -0.121736 3 6 0 -2.628262 0.312317 -0.832829 4 6 0 -2.356578 -0.996961 -0.764766 5 1 0 -0.891078 -2.409819 0.038825 6 1 0 -1.861283 2.262982 -0.203943 7 1 0 -3.496407 0.728843 -1.336265 8 1 0 -2.977568 -1.771604 -1.206248 9 6 0 -1.578147 0.755210 1.368149 10 1 0 -0.829823 1.345877 1.909065 11 1 0 -2.544196 0.976236 1.831635 12 6 0 -1.261906 -0.765533 1.447088 13 1 0 -2.069223 -1.305214 1.951007 14 1 0 -0.351173 -0.952989 2.027602 15 6 0 1.439012 1.275034 -0.187773 16 6 0 0.283610 0.608233 -0.917733 17 6 0 0.596017 -0.897425 -0.839891 18 6 0 1.906012 -0.975315 -0.071608 19 8 0 2.327949 0.306684 0.273195 20 1 0 0.276858 0.986141 -1.944817 21 1 0 0.760323 -1.346691 -1.824214 22 8 0 1.627717 2.440311 0.014264 23 8 0 2.537507 -1.943838 0.240581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615742 0.7249730 0.5754691 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.0027117006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = 0.122276922048E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.29D-01 Max=4.12D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.63D-02 Max=2.24D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.77D-03 Max=7.09D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.51D-04 Max=2.83D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=6.89D-05 Max=4.95D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.16D-05 Max=9.09D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.16D-06 Max=1.46D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.33D-07 Max=2.39D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=5.49D-08 Max=3.65D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=8.31D-09 Max=6.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 100.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54104 -1.46432 -1.43452 -1.38854 -1.20889 Alpha occ. eigenvalues -- -1.17753 -1.13121 -0.97329 -0.88259 -0.85769 Alpha occ. eigenvalues -- -0.84181 -0.78471 -0.67632 -0.66874 -0.65530 Alpha occ. eigenvalues -- -0.64881 -0.63534 -0.59383 -0.58526 -0.56328 Alpha occ. eigenvalues -- -0.54561 -0.53526 -0.53037 -0.52363 -0.50464 Alpha occ. eigenvalues -- -0.47595 -0.47380 -0.45956 -0.44485 -0.43386 Alpha occ. eigenvalues -- -0.42268 -0.42104 -0.38410 -0.36773 Alpha virt. eigenvalues -- -0.02070 0.00000 0.02665 0.05513 0.06119 Alpha virt. eigenvalues -- 0.06531 0.10431 0.10955 0.11702 0.12027 Alpha virt. eigenvalues -- 0.12154 0.12340 0.12855 0.13482 0.14283 Alpha virt. eigenvalues -- 0.14555 0.14858 0.15565 0.15850 0.15994 Alpha virt. eigenvalues -- 0.16346 0.16483 0.16845 0.17863 0.19186 Alpha virt. eigenvalues -- 0.20578 0.22676 0.23184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.017950 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.009936 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164160 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150258 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.899746 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874975 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855295 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853469 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.163108 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.899214 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.905408 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149980 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.902149 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902112 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.682811 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206224 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.192552 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.670335 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263456 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873902 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857697 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.256078 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249185 Mulliken charges: 1 1 C -0.017950 2 C -0.009936 3 C -0.164160 4 C -0.150258 5 H 0.100254 6 H 0.125025 7 H 0.144705 8 H 0.146531 9 C -0.163108 10 H 0.100786 11 H 0.094592 12 C -0.149980 13 H 0.097851 14 H 0.097888 15 C 0.317189 16 C -0.206224 17 C -0.192552 18 C 0.329665 19 O -0.263456 20 H 0.126098 21 H 0.142303 22 O -0.256078 23 O -0.249185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082305 2 C 0.115090 3 C -0.019455 4 C -0.003726 9 C 0.032270 12 C 0.045759 15 C 0.317189 16 C -0.080126 17 C -0.050249 18 C 0.329665 19 O -0.263456 22 O -0.256078 23 O -0.249185 APT charges: 1 1 C 0.209241 2 C 0.313598 3 C -0.221351 4 C -0.175362 5 H 0.006075 6 H 0.012418 7 H 0.134624 8 H 0.136352 9 C -0.126226 10 H 0.045981 11 H 0.045875 12 C -0.084154 13 H 0.045336 14 H 0.041501 15 C 1.204979 16 C -0.177193 17 C -0.293256 18 C 1.268871 19 O -0.972589 20 H 0.028711 21 H 0.067749 22 O -0.738984 23 O -0.772203 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.215317 2 C 0.326016 3 C -0.086727 4 C -0.039009 9 C -0.034370 12 C 0.002683 15 C 1.204979 16 C -0.148482 17 C -0.225507 18 C 1.268871 19 O -0.972589 22 O -0.738984 23 O -0.772203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4937 Y= -0.7723 Z= -1.4157 Tot= 5.7255 N-N= 4.580027117006D+02 E-N=-8.186913757183D+02 KE=-4.681742868482D+01 Exact polarizability: 126.169 -9.833 111.355 -0.929 1.421 63.599 Approx polarizability: 89.319 -12.563 96.134 0.018 1.371 44.655 Calling FoFJK, ICntrl= 100127 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 0.015370487 -0.014084179 -0.004019916 2 6 -0.002569258 -0.052288403 0.004377812 3 6 0.042307870 0.012588807 0.009472288 4 6 0.044282906 -0.009015078 0.004472066 5 1 -0.002947247 -0.011749927 0.000328595 6 1 0.017077786 0.004336524 -0.011419909 7 1 -0.001005013 0.006725933 -0.001931482 8 1 -0.000431878 -0.007173761 -0.001428798 9 6 0.011197015 -0.024804401 -0.045130759 10 1 0.014269138 0.002695340 0.004353802 11 1 -0.015234543 0.004332163 0.006466484 12 6 0.014290014 0.027609100 -0.045703517 13 1 -0.015225689 -0.004442831 0.005340886 14 1 0.014097927 -0.002453770 0.004661639 15 6 -0.062052686 -0.040750357 -0.013901512 16 6 -0.013899363 -0.000306343 0.019613505 17 6 -0.051157089 0.069140677 0.040133718 18 6 -0.061093425 0.041652286 -0.005503914 19 8 0.022227396 -0.002520281 0.007841521 20 1 -0.013911611 0.008205386 -0.003348033 21 1 -0.017330139 -0.009144628 -0.001433566 22 8 0.031642266 0.038468039 0.014504173 23 8 0.030095135 -0.037020295 0.012254919 ------------------------------------------------------------------- Cartesian Forces: Max 0.069140677 RMS 0.024668865 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076618357 RMS 0.013166480 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01253 -0.00726 0.00083 0.00172 0.00648 Eigenvalues --- 0.00808 0.01030 0.01034 0.01284 0.01376 Eigenvalues --- 0.01938 0.02136 0.02410 0.02603 0.03100 Eigenvalues --- 0.03187 0.03383 0.03513 0.03639 0.03662 Eigenvalues --- 0.03886 0.04032 0.04382 0.04566 0.04743 Eigenvalues --- 0.04902 0.05040 0.05875 0.06239 0.06961 Eigenvalues --- 0.07736 0.08205 0.10187 0.10192 0.10702 Eigenvalues --- 0.12838 0.13907 0.15562 0.16350 0.18593 Eigenvalues --- 0.21813 0.25961 0.28077 0.29064 0.29388 Eigenvalues --- 0.30529 0.32555 0.34222 0.35251 0.35842 Eigenvalues --- 0.36035 0.37242 0.37630 0.37702 0.38778 Eigenvalues --- 0.39006 0.39579 0.40955 0.42370 0.57092 Eigenvalues --- 0.70438 1.29246 1.300431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 D1 D10 D12 1 0.68092 -0.25155 0.18367 -0.17306 -0.17216 D11 R15 D2 D84 A36 1 -0.17173 -0.16461 0.15553 0.14064 0.11192 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00193 -0.00193 -0.10459 -0.00726 2 R2 0.00008 -0.00008 -0.01382 -0.01253 3 R3 0.00421 -0.00421 0.00216 0.00083 4 R4 -0.43594 0.43594 0.00486 0.00172 5 R5 0.00630 -0.00630 0.00234 0.00648 6 R6 0.00008 -0.00008 0.00226 0.00808 7 R7 0.00658 -0.00658 -0.00055 0.01030 8 R8 -0.65229 0.65229 0.00005 0.01034 9 R9 0.00119 -0.00119 -0.00173 0.01284 10 R10 -0.00002 0.00002 -0.00452 0.01376 11 R11 -0.00002 0.00002 0.00346 0.01938 12 R12 0.01169 -0.01169 0.00785 0.02136 13 R13 -0.00016 0.00016 0.00157 0.02410 14 R14 0.00428 -0.00428 -0.00562 0.02603 15 R15 -0.24173 0.24173 -0.00375 0.03100 16 R16 -0.00004 0.00004 0.00154 0.03187 17 R17 -0.00012 0.00012 -0.00261 0.03383 18 R18 0.00014 -0.00014 0.00088 0.03513 19 R19 -0.00391 0.00391 0.00375 0.03639 20 R20 0.00000 0.00000 -0.00656 0.03662 21 R21 -0.00019 0.00019 -0.00536 0.03886 22 R22 0.00636 -0.00636 -0.00540 0.04032 23 R23 0.00271 -0.00271 0.00302 0.04382 24 R24 0.00020 -0.00020 0.00263 0.04566 25 R25 -0.00241 0.00241 -0.00039 0.04743 26 R26 0.00000 0.00000 0.00591 0.04902 27 A1 -0.00857 0.00857 -0.00911 0.05040 28 A2 0.00471 -0.00471 -0.01713 0.05875 29 A3 -0.09544 0.09544 -0.01128 0.06239 30 A4 -0.00528 0.00528 0.00048 0.06961 31 A5 0.13960 -0.13960 -0.00135 0.07736 32 A6 -0.02142 0.02142 0.01069 0.08205 33 A7 -0.00176 0.00176 -0.00284 0.10187 34 A8 0.00313 -0.00313 0.00105 0.10192 35 A9 0.01378 -0.01378 -0.00275 0.10702 36 A10 -0.00656 0.00656 0.00027 0.12838 37 A11 -0.05656 0.05656 0.00266 0.13907 38 A12 0.05564 -0.05564 0.01051 0.15562 39 A13 -0.00207 0.00207 0.01603 0.16350 40 A14 0.00072 -0.00072 0.00613 0.18593 41 A15 0.00135 -0.00135 0.00569 0.21813 42 A16 -0.00614 0.00614 -0.00318 0.25961 43 A17 0.00268 -0.00268 -0.00331 0.28077 44 A18 0.00341 -0.00341 0.00637 0.29064 45 A19 0.00457 -0.00457 -0.01219 0.29388 46 A20 -0.00320 0.00320 -0.00569 0.30529 47 A21 -0.00322 0.00322 -0.00544 0.32555 48 A22 -0.00049 0.00049 0.00311 0.34222 49 A23 0.00232 -0.00232 0.02673 0.35251 50 A24 0.00004 -0.00004 -0.00073 0.35842 51 A25 -0.03543 0.03543 -0.00602 0.36035 52 A26 -0.00569 0.00569 -0.00659 0.37242 53 A27 0.00110 -0.00110 0.00747 0.37630 54 A28 0.00207 -0.00207 0.00607 0.37702 55 A29 -0.00187 0.00187 -0.00412 0.38778 56 A30 0.00529 -0.00529 0.00616 0.39006 57 A31 -0.00076 0.00076 0.01631 0.39579 58 A32 0.00061 -0.00061 -0.00009 0.40955 59 A33 -0.00027 0.00027 -0.01622 0.42370 60 A34 -0.00033 0.00033 -0.01304 0.57092 61 A35 -0.00364 0.00364 -0.00193 0.70438 62 A36 -0.05241 0.05241 0.00122 1.29246 63 A37 0.06588 -0.06588 0.03207 1.30043 64 A38 0.00247 -0.00247 0.000001000.00000 65 A39 -0.00451 0.00451 0.000001000.00000 66 A40 -0.00713 0.00713 0.000001000.00000 67 A41 0.13212 -0.13212 0.000001000.00000 68 A42 -0.07435 0.07435 0.000001000.00000 69 A43 -0.02815 0.02815 0.000001000.00000 70 A44 -0.00558 0.00558 0.000001000.00000 71 A45 -0.01001 0.01001 0.000001000.00000 72 A46 0.00679 -0.00679 0.000001000.00000 73 A47 0.00446 -0.00446 0.000001000.00000 74 A48 -0.00220 0.00220 0.000001000.00000 75 A49 -0.00226 0.00226 0.000001000.00000 76 A50 -0.00196 0.00196 0.000001000.00000 77 A51 -0.08432 0.08432 0.000001000.00000 78 D1 -0.00417 0.00417 0.000001000.00000 79 D2 -0.00084 0.00084 0.000001000.00000 80 D3 0.00479 -0.00479 0.000001000.00000 81 D4 0.00812 -0.00812 0.000001000.00000 82 D5 0.11009 -0.11009 0.000001000.00000 83 D6 0.11342 -0.11342 0.000001000.00000 84 D7 -0.01280 0.01280 0.000001000.00000 85 D8 -0.01788 0.01788 0.000001000.00000 86 D9 -0.01701 0.01701 0.000001000.00000 87 D10 -0.00187 0.00187 0.000001000.00000 88 D11 -0.00695 0.00695 0.000001000.00000 89 D12 -0.00608 0.00608 0.000001000.00000 90 D13 -0.15683 0.15683 0.000001000.00000 91 D14 -0.16191 0.16191 0.000001000.00000 92 D15 -0.16104 0.16104 0.000001000.00000 93 D16 -0.04468 0.04468 0.000001000.00000 94 D17 0.01544 -0.01544 0.000001000.00000 95 D18 -0.09961 0.09961 0.000001000.00000 96 D19 -0.00319 0.00319 0.000001000.00000 97 D20 0.05693 -0.05693 0.000001000.00000 98 D21 -0.05812 0.05812 0.000001000.00000 99 D22 0.05845 -0.05845 0.000001000.00000 100 D23 0.11857 -0.11857 0.000001000.00000 101 D24 0.00352 -0.00352 0.000001000.00000 102 D25 0.00095 -0.00095 0.000001000.00000 103 D26 0.00038 -0.00038 0.000001000.00000 104 D27 -0.00629 0.00629 0.000001000.00000 105 D28 -0.00685 0.00685 0.000001000.00000 106 D29 0.06347 -0.06347 0.000001000.00000 107 D30 0.06291 -0.06291 0.000001000.00000 108 D31 0.00167 -0.00167 0.000001000.00000 109 D32 0.00181 -0.00181 0.000001000.00000 110 D33 -0.00209 0.00209 0.000001000.00000 111 D34 -0.00262 0.00262 0.000001000.00000 112 D35 -0.00249 0.00249 0.000001000.00000 113 D36 -0.00639 0.00639 0.000001000.00000 114 D37 -0.03939 0.03939 0.000001000.00000 115 D38 -0.03925 0.03925 0.000001000.00000 116 D39 -0.04315 0.04315 0.000001000.00000 117 D40 0.00480 -0.00480 0.000001000.00000 118 D41 -0.03335 0.03335 0.000001000.00000 119 D42 -0.02621 0.02621 0.000001000.00000 120 D43 0.03343 -0.03343 0.000001000.00000 121 D44 -0.00472 0.00472 0.000001000.00000 122 D45 0.00242 -0.00242 0.000001000.00000 123 D46 0.03546 -0.03546 0.000001000.00000 124 D47 -0.00269 0.00269 0.000001000.00000 125 D48 0.00444 -0.00444 0.000001000.00000 126 D49 0.00503 -0.00503 0.000001000.00000 127 D50 0.00158 -0.00158 0.000001000.00000 128 D51 0.00562 -0.00562 0.000001000.00000 129 D52 0.00217 -0.00217 0.000001000.00000 130 D53 0.08409 -0.08409 0.000001000.00000 131 D54 0.08576 -0.08576 0.000001000.00000 132 D55 0.08467 -0.08467 0.000001000.00000 133 D56 0.00817 -0.00817 0.000001000.00000 134 D57 0.01163 -0.01163 0.000001000.00000 135 D58 0.01039 -0.01039 0.000001000.00000 136 D59 0.00306 -0.00306 0.000001000.00000 137 D60 0.00653 -0.00653 0.000001000.00000 138 D61 0.00529 -0.00529 0.000001000.00000 139 D62 0.00215 -0.00215 0.000001000.00000 140 D63 0.00561 -0.00561 0.000001000.00000 141 D64 0.00438 -0.00438 0.000001000.00000 142 D65 0.09612 -0.09612 0.000001000.00000 143 D66 -0.06538 0.06538 0.000001000.00000 144 D67 0.00016 -0.00016 0.000001000.00000 145 D68 0.00930 -0.00930 0.000001000.00000 146 D69 -0.06602 0.06602 0.000001000.00000 147 D70 -0.00047 0.00047 0.000001000.00000 148 D71 0.00866 -0.00866 0.000001000.00000 149 D72 0.00022 -0.00022 0.000001000.00000 150 D73 0.00080 -0.00080 0.000001000.00000 151 D74 0.00165 -0.00165 0.000001000.00000 152 D75 0.03522 -0.03522 0.000001000.00000 153 D76 0.03546 -0.03546 0.000001000.00000 154 D77 -0.03402 0.03402 0.000001000.00000 155 D78 -0.00045 0.00045 0.000001000.00000 156 D79 -0.00021 0.00021 0.000001000.00000 157 D80 -0.04148 0.04148 0.000001000.00000 158 D81 -0.00792 0.00792 0.000001000.00000 159 D82 -0.00768 0.00768 0.000001000.00000 160 D83 0.08442 -0.08442 0.000001000.00000 161 D84 0.08804 -0.08804 0.000001000.00000 162 D85 -0.12865 0.12865 0.000001000.00000 163 D86 -0.12910 0.12910 0.000001000.00000 164 D87 0.00062 -0.00062 0.000001000.00000 165 D88 0.00016 -0.00016 0.000001000.00000 166 D89 -0.01056 0.01056 0.000001000.00000 167 D90 -0.01101 0.01101 0.000001000.00000 168 D91 -0.00055 0.00055 0.000001000.00000 169 D92 -0.00013 0.00013 0.000001000.00000 RFO step: Lambda0=1.010243655D-01 Lambda=-3.11847198D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.03316140 RMS(Int)= 0.00302750 Iteration 2 RMS(Cart)= 0.00430256 RMS(Int)= 0.00034334 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00034329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86278 -0.04220 0.00000 -0.01072 -0.01065 2.85213 R2 2.06489 0.01178 0.00000 0.01260 0.01260 2.07749 R3 2.93908 -0.03176 0.00000 -0.01228 -0.01240 2.92668 R4 3.68030 -0.07662 0.00000 -0.04611 -0.04591 3.63439 R5 2.86284 -0.03852 0.00000 -0.02125 -0.02110 2.84174 R6 2.06488 0.00436 0.00000 0.00111 0.00111 2.06599 R7 2.93913 -0.01710 0.00000 -0.01586 -0.01569 2.92344 R8 4.06688 -0.06804 0.00000 0.24505 0.24485 4.31173 R9 2.53015 0.00842 0.00000 0.00230 0.00256 2.53271 R10 2.05331 0.00524 0.00000 0.00288 0.00288 2.05618 R11 2.05330 0.00488 0.00000 0.00234 0.00234 2.05564 R12 2.07136 0.01548 0.00000 0.00422 0.00337 2.07473 R13 2.06744 0.01678 0.00000 0.00763 0.00763 2.07507 R14 2.93906 -0.01587 0.00000 -0.00731 -0.00696 2.93209 R15 7.60754 -0.01730 0.00000 0.12183 0.12202 7.72956 R16 2.06746 0.01623 0.00000 0.00687 0.00687 2.07433 R17 2.07145 0.01450 0.00000 0.00643 0.00643 2.07788 R18 2.87364 -0.01416 0.00000 -0.01718 -0.01712 2.85652 R19 2.63236 -0.00141 0.00000 0.00659 0.00653 2.63888 R20 2.26318 0.04939 0.00000 0.00641 0.00641 2.26959 R21 2.90960 -0.02432 0.00000 -0.00240 -0.00289 2.90671 R22 2.06816 0.01992 0.00000 0.00369 0.00354 2.07170 R23 2.87364 -0.01010 0.00000 -0.00253 -0.00254 2.87110 R24 2.06813 0.00506 0.00000 0.00430 0.00430 2.07243 R25 2.63238 -0.00240 0.00000 -0.00036 -0.00046 2.63192 R26 2.26317 0.04709 0.00000 0.00644 0.00644 2.26961 A1 1.97454 0.00025 0.00000 -0.00715 -0.00663 1.96791 A2 1.87917 0.01050 0.00000 0.00928 0.00786 1.88703 A3 2.03570 -0.01693 0.00000 0.02437 0.02413 2.05983 A4 1.93524 0.00101 0.00000 -0.00984 -0.00950 1.92573 A5 1.63759 0.00902 0.00000 -0.03782 -0.03803 1.59956 A6 1.99396 -0.00423 0.00000 0.01412 0.01417 2.00814 A7 1.97426 0.00389 0.00000 0.01558 0.01550 1.98976 A8 1.87891 0.00492 0.00000 0.01144 0.00992 1.88883 A9 1.82617 -0.00910 0.00000 -0.03914 -0.03886 1.78731 A10 1.93541 0.00566 0.00000 0.01687 0.01704 1.95245 A11 2.01538 -0.00712 0.00000 0.02009 0.01997 2.03535 A12 1.82175 0.00167 0.00000 -0.03043 -0.03025 1.79150 A13 1.99796 0.00226 0.00000 0.00391 0.00442 2.00238 A14 2.11927 -0.00578 0.00000 -0.00379 -0.00404 2.11523 A15 2.16584 0.00351 0.00000 -0.00010 -0.00036 2.16548 A16 1.99790 -0.00170 0.00000 0.00585 0.00627 2.00417 A17 2.11934 -0.00466 0.00000 -0.00604 -0.00625 2.11309 A18 2.16583 0.00632 0.00000 0.00017 -0.00005 2.16578 A19 1.91798 0.00498 0.00000 0.00969 0.00951 1.92750 A20 1.89723 0.00111 0.00000 0.00176 0.00166 1.89889 A21 1.91127 -0.00164 0.00000 0.00239 0.00298 1.91425 A22 1.85971 -0.00091 0.00000 -0.00426 -0.00407 1.85564 A23 1.94233 -0.00331 0.00000 -0.00900 -0.00928 1.93305 A24 1.93433 -0.00003 0.00000 -0.00039 -0.00069 1.93364 A25 1.23142 -0.01210 0.00000 -0.01143 -0.01221 1.21921 A26 1.91130 0.00476 0.00000 0.00886 0.00913 1.92043 A27 1.89748 -0.00572 0.00000 -0.00273 -0.00285 1.89463 A28 1.91773 0.00209 0.00000 -0.00099 -0.00103 1.91670 A29 1.93442 -0.00020 0.00000 -0.00152 -0.00177 1.93265 A30 1.94231 -0.00399 0.00000 -0.00669 -0.00660 1.93572 A31 1.85960 0.00291 0.00000 0.00286 0.00290 1.86249 A32 1.91654 0.00287 0.00000 -0.00184 -0.00178 1.91476 A33 2.24894 0.01652 0.00000 0.01750 0.01745 2.26639 A34 2.11766 -0.01940 0.00000 -0.01574 -0.01579 2.10187 A35 1.95681 -0.00725 0.00000 -0.00455 -0.00373 1.95308 A36 2.01509 -0.00890 0.00000 -0.00960 -0.01042 2.00467 A37 1.82023 0.00196 0.00000 -0.02618 -0.02618 1.79405 A38 1.82385 0.00713 0.00000 0.00992 0.00982 1.83368 A39 1.87944 0.00680 0.00000 0.02298 0.02313 1.90257 A40 1.96749 0.00094 0.00000 0.01041 0.00979 1.97728 A41 1.63726 0.01846 0.00000 -0.01365 -0.01370 1.62357 A42 2.11556 -0.01182 0.00000 0.01590 0.01609 2.13165 A43 2.01575 -0.01041 0.00000 -0.00737 -0.00779 2.00796 A44 1.82391 -0.00503 0.00000 -0.00831 -0.00817 1.81574 A45 1.96755 -0.00123 0.00000 -0.00432 -0.00432 1.96324 A46 1.87974 0.01127 0.00000 0.01169 0.01153 1.89127 A47 1.91649 0.00946 0.00000 0.00561 0.00555 1.92205 A48 2.24896 0.01142 0.00000 0.00714 0.00713 2.25609 A49 2.11768 -0.02085 0.00000 -0.01263 -0.01264 2.10504 A50 1.94396 -0.01443 0.00000 -0.00539 -0.00552 1.93844 A51 0.52394 -0.00923 0.00000 0.02590 0.02643 0.55036 D1 -3.12631 -0.00006 0.00000 -0.03132 -0.03153 3.12534 D2 0.03098 0.00205 0.00000 -0.02966 -0.02970 0.00128 D3 1.01224 -0.00901 0.00000 -0.02077 -0.02073 0.99152 D4 -2.11365 -0.00689 0.00000 -0.01910 -0.01889 -2.13254 D5 -1.25556 0.00137 0.00000 -0.06938 -0.07001 -1.32557 D6 1.90173 0.00348 0.00000 -0.06772 -0.06818 1.83355 D7 -0.95892 0.00787 0.00000 0.02622 0.02641 -0.93251 D8 1.15691 0.00698 0.00000 0.02808 0.02805 1.18496 D9 -3.09736 0.00837 0.00000 0.02941 0.02933 -3.06803 D10 -3.12750 -0.00022 0.00000 0.03521 0.03551 -3.09199 D11 -1.01167 -0.00111 0.00000 0.03707 0.03715 -0.97452 D12 1.01725 0.00028 0.00000 0.03840 0.03843 1.05568 D13 1.33205 -0.00954 0.00000 0.07929 0.07970 1.41175 D14 -2.83531 -0.01043 0.00000 0.08116 0.08134 -2.75396 D15 -0.80639 -0.00904 0.00000 0.08248 0.08263 -0.72376 D16 1.04989 0.00087 0.00000 0.02453 0.02482 1.07471 D17 2.96101 0.00374 0.00000 0.00997 0.01018 2.97119 D18 -0.99980 -0.00491 0.00000 0.03970 0.03985 -0.95995 D19 3.11457 0.00077 0.00000 0.00169 0.00175 3.11631 D20 -1.25750 0.00365 0.00000 -0.01287 -0.01290 -1.27040 D21 1.06487 -0.00500 0.00000 0.01686 0.01677 1.08164 D22 -1.16228 0.00547 0.00000 -0.02542 -0.02529 -1.18756 D23 0.74884 0.00835 0.00000 -0.03998 -0.03993 0.70891 D24 3.07122 -0.00030 0.00000 -0.01025 -0.01026 3.06096 D25 3.12650 -0.00654 0.00000 -0.02444 -0.02442 3.10209 D26 -0.03091 -0.00687 0.00000 -0.02313 -0.02326 -0.05418 D27 -1.01220 0.00670 0.00000 0.01534 0.01554 -0.99666 D28 2.11357 0.00637 0.00000 0.01665 0.01669 2.13026 D29 0.91875 0.00655 0.00000 -0.03142 -0.03111 0.88765 D30 -2.23866 0.00621 0.00000 -0.03011 -0.02996 -2.26862 D31 3.09842 -0.00688 0.00000 -0.00996 -0.01020 3.08822 D32 -1.15572 -0.00457 0.00000 -0.00869 -0.00881 -1.16453 D33 0.95982 -0.00493 0.00000 -0.00661 -0.00680 0.95303 D34 -1.01661 0.00496 0.00000 0.02813 0.02798 -0.98863 D35 1.01243 0.00727 0.00000 0.02940 0.02937 1.04180 D36 3.12798 0.00691 0.00000 0.03148 0.03139 -3.12382 D37 1.16445 0.00065 0.00000 0.04273 0.04235 1.20680 D38 -3.08970 0.00296 0.00000 0.04401 0.04374 -3.04595 D39 -0.97415 0.00260 0.00000 0.04608 0.04576 -0.92839 D40 -3.01503 -0.00309 0.00000 0.00030 0.00004 -3.01500 D41 -0.92896 -0.00580 0.00000 0.00288 0.00256 -0.92640 D42 1.23965 -0.00876 0.00000 -0.00954 -0.01046 1.22919 D43 1.08619 0.00351 0.00000 -0.00291 -0.00279 1.08340 D44 -3.11093 0.00081 0.00000 -0.00032 -0.00027 -3.11120 D45 -0.94231 -0.00215 0.00000 -0.01275 -0.01329 -0.95560 D46 -1.04307 -0.00055 0.00000 -0.01424 -0.01405 -1.05712 D47 1.04300 -0.00325 0.00000 -0.01166 -0.01152 1.03147 D48 -3.07157 -0.00621 0.00000 -0.02408 -0.02454 -3.09611 D49 -0.00017 0.00236 0.00000 -0.00254 -0.00257 -0.00274 D50 3.12525 0.00007 0.00000 -0.00432 -0.00453 3.12072 D51 -3.12546 0.00280 0.00000 -0.00385 -0.00373 -3.12918 D52 -0.00004 0.00051 0.00000 -0.00562 -0.00568 -0.00572 D53 -0.51953 0.00529 0.00000 -0.04839 -0.04854 -0.56807 D54 -2.57204 0.00188 0.00000 -0.05316 -0.05321 -2.62525 D55 1.60059 0.00441 0.00000 -0.04477 -0.04454 1.55605 D56 -0.00066 -0.00388 0.00000 -0.00967 -0.00984 -0.01050 D57 -2.09402 0.00029 0.00000 -0.01103 -0.01106 -2.10508 D58 2.12306 -0.00066 0.00000 -0.00932 -0.00932 2.11374 D59 -2.12469 -0.00687 0.00000 -0.01756 -0.01769 -2.14238 D60 2.06514 -0.00270 0.00000 -0.01892 -0.01892 2.04622 D61 -0.00097 -0.00364 0.00000 -0.01722 -0.01718 -0.01814 D62 2.09230 -0.00358 0.00000 -0.00619 -0.00629 2.08602 D63 -0.00105 0.00058 0.00000 -0.00755 -0.00751 -0.00857 D64 -2.06716 -0.00036 0.00000 -0.00584 -0.00577 -2.07293 D65 -1.55600 0.00319 0.00000 -0.04726 -0.04649 -1.60249 D66 2.19196 -0.00768 0.00000 0.00191 0.00142 2.19339 D67 -0.00287 0.00289 0.00000 0.00979 0.00991 0.00703 D68 -2.09879 -0.00518 0.00000 -0.01849 -0.01859 -2.11739 D69 -0.93946 -0.00612 0.00000 0.01129 0.01095 -0.92851 D70 -3.13429 0.00445 0.00000 0.01917 0.01944 -3.11486 D71 1.05297 -0.00363 0.00000 -0.00911 -0.00906 1.04391 D72 0.00508 -0.00251 0.00000 -0.00303 -0.00312 0.00197 D73 3.13740 -0.00370 0.00000 -0.01136 -0.01138 3.12602 D74 -0.00028 0.00001 0.00000 0.00224 0.00214 0.00186 D75 -2.15785 0.00729 0.00000 -0.00773 -0.00819 -2.16604 D76 2.08903 -0.00253 0.00000 -0.01455 -0.01492 2.07411 D77 2.15744 -0.00949 0.00000 -0.00219 -0.00189 2.15555 D78 -0.00013 -0.00221 0.00000 -0.01216 -0.01222 -0.01235 D79 -2.03644 -0.01204 0.00000 -0.01898 -0.01895 -2.05538 D80 -2.08986 0.00336 0.00000 0.03638 0.03718 -2.05268 D81 2.03576 0.01064 0.00000 0.02641 0.02685 2.06261 D82 -0.00055 0.00082 0.00000 0.01959 0.02012 0.01957 D83 -1.51448 0.01211 0.00000 -0.04877 -0.04732 -1.56179 D84 2.76616 -0.00120 0.00000 -0.08044 -0.07956 2.68659 D85 -1.80692 -0.01362 0.00000 0.02723 0.02729 -1.77963 D86 1.32438 -0.00962 0.00000 0.04055 0.04068 1.36507 D87 0.00310 0.00093 0.00000 0.01118 0.01113 0.01423 D88 3.13440 0.00493 0.00000 0.02449 0.02452 -3.12426 D89 2.09927 0.00235 0.00000 0.00753 0.00742 2.10669 D90 -1.05261 0.00635 0.00000 0.02084 0.02081 -1.03180 D91 -0.00517 0.00097 0.00000 -0.00537 -0.00532 -0.01049 D92 -3.13739 -0.00289 0.00000 -0.01763 -0.01749 3.12831 Item Value Threshold Converged? Maximum Force 0.076618 0.000450 NO RMS Force 0.013166 0.000300 NO Maximum Displacement 0.139249 0.001800 NO RMS Displacement 0.036088 0.001200 NO Predicted change in Energy= 1.240351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095227 -1.259195 -0.050511 2 6 0 -1.180823 1.342073 -0.003294 3 6 0 -2.358029 0.688021 -0.672452 4 6 0 -2.316627 -0.651386 -0.696022 5 1 0 -1.104099 -2.358260 -0.074458 6 1 0 -1.207393 2.434806 -0.025128 7 1 0 -3.172944 1.280054 -1.083962 8 1 0 -3.095905 -1.278025 -1.124217 9 6 0 -1.080952 0.796884 1.441026 10 1 0 -0.198831 1.210809 1.946900 11 1 0 -1.953804 1.142287 2.010764 12 6 0 -1.020905 -0.753267 1.411367 13 1 0 -1.858803 -1.185436 1.973577 14 1 0 -0.099207 -1.119421 1.886185 15 6 0 1.905103 0.721231 -0.398010 16 6 0 0.589474 0.341694 -1.038338 17 6 0 0.564775 -1.196160 -1.019667 18 6 0 1.888943 -1.578176 -0.380154 19 8 0 2.605092 -0.432976 -0.040438 20 1 0 0.549582 0.763600 -2.049412 21 1 0 0.530707 -1.627353 -2.027452 22 8 0 2.363549 1.806902 -0.166520 23 8 0 2.340443 -2.669297 -0.160929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.603104 0.000000 3 C 2.402733 1.503785 0.000000 4 C 1.509282 2.396623 1.340254 0.000000 5 H 1.099362 3.701813 3.348098 2.184029 0.000000 6 H 3.695790 1.093273 2.189577 3.347398 4.794432 7 H 3.439871 2.267209 1.088086 2.148078 4.305409 8 H 2.270663 3.433501 2.147997 1.087798 2.497237 9 C 2.540147 1.547018 2.471753 2.862053 3.500309 10 H 3.300621 2.187417 3.434595 3.864953 4.200435 11 H 3.279195 2.166527 2.751254 3.267352 4.162208 12 C 1.548734 2.533237 2.864876 2.475957 2.188744 13 H 2.164584 3.279631 3.280326 2.760719 2.477809 14 H 2.182289 3.286180 3.862090 3.435666 2.527578 15 C 3.611762 3.172410 4.272085 4.449257 4.317783 16 C 2.525245 2.281672 2.990249 3.090115 3.329716 17 C 1.923238 3.243880 3.494779 2.950254 2.242552 18 C 3.019219 4.253627 4.822640 4.318047 3.108100 19 O 3.791451 4.181547 5.127246 4.969991 4.179231 20 H 3.285224 2.741447 3.218063 3.471167 4.047359 21 H 2.586019 3.980457 3.942306 3.291280 2.649717 22 O 4.623585 3.578447 4.878643 5.312964 5.420483 23 O 3.715429 5.339968 5.797317 5.103586 3.459638 6 7 8 9 10 6 H 0.000000 7 H 2.513557 0.000000 8 H 4.308084 2.559556 0.000000 9 C 2.201904 3.314430 3.865975 0.000000 10 H 2.530664 4.246913 4.900928 1.097898 0.000000 11 H 2.524399 3.329056 4.121943 1.098078 1.757471 12 C 3.501729 3.871994 3.318160 1.551597 2.195494 13 H 4.186324 4.141758 3.336964 2.195053 2.915169 14 H 4.184940 4.901746 4.250632 2.198685 2.333149 15 C 3.572535 5.154549 5.434564 3.507748 3.188233 16 C 2.938782 3.877937 4.026523 3.024031 3.207558 17 C 4.160961 4.484007 3.663088 3.568704 3.895782 18 C 5.081079 5.855555 5.049003 4.216382 4.189561 19 O 4.770687 6.116300 5.864304 4.158631 3.809662 20 H 3.158736 3.880208 4.279462 3.852648 4.090309 21 H 4.850919 4.802105 3.753688 4.528212 4.937900 22 O 3.628482 5.636668 6.343469 3.933055 3.374561 23 O 6.217512 6.844473 5.693632 5.127047 5.093730 11 12 13 14 15 11 H 0.000000 12 C 2.196065 0.000000 13 H 2.329958 1.097690 0.000000 14 H 2.927520 1.099567 1.763001 0.000000 15 C 4.568440 3.742928 4.840123 3.552859 0.000000 16 C 4.050460 3.129427 4.171069 3.340954 1.511604 17 C 4.582039 2.936063 3.851409 2.981734 2.420605 18 C 5.280540 3.515286 4.442960 3.049506 2.299533 19 O 5.241413 3.918951 4.954675 3.390621 1.396438 20 H 4.784910 4.091981 5.077745 4.410852 2.136904 21 H 5.490981 3.872596 4.681162 3.996415 3.171733 22 O 4.880759 4.527551 5.600210 4.340752 1.201017 23 O 6.138809 4.176356 4.938787 3.541847 3.426575 16 17 18 19 20 16 C 0.000000 17 C 1.538166 0.000000 18 C 2.409923 1.519320 0.000000 19 O 2.378789 2.388354 1.392752 0.000000 20 H 1.096297 2.213880 3.172416 3.113341 0.000000 21 H 2.204302 1.096685 2.135606 3.110922 2.391128 22 O 2.460537 3.603031 3.424857 2.256390 2.815002 23 O 3.591909 2.461821 1.201024 2.255147 4.307939 21 22 23 21 H 0.000000 22 O 4.314682 0.000000 23 O 2.800840 4.476263 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 -1.056940 -1.321311 0.008799 2 6 0 -1.739716 1.187744 -0.112073 3 6 0 -2.666850 0.250098 -0.834994 4 6 0 -2.317944 -1.042421 -0.772240 5 1 0 -0.811711 -2.392096 0.052154 6 1 0 -2.013477 2.242229 -0.203516 7 1 0 -3.552699 0.618145 -1.348556 8 1 0 -2.888760 -1.850667 -1.224138 9 6 0 -1.655557 0.740421 1.366467 10 1 0 -0.943812 1.369205 1.917311 11 1 0 -2.634418 0.895423 1.839310 12 6 0 -1.239775 -0.752730 1.437736 13 1 0 -2.006092 -1.345279 1.954039 14 1 0 -0.308195 -0.873814 2.009177 15 6 0 1.429561 1.289101 -0.210014 16 6 0 0.302752 0.586999 -0.932717 17 6 0 0.629021 -0.912022 -0.821177 18 6 0 1.938479 -0.947802 -0.051520 19 8 0 2.337866 0.345865 0.275090 20 1 0 0.263709 0.946258 -1.967742 21 1 0 0.790558 -1.380047 -1.799735 22 8 0 1.603204 2.460337 -0.008774 23 8 0 2.604768 -1.893429 0.271445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2677849 0.7109336 0.5680274 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.9538596300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.005537 0.001718 -0.010390 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = 0.246138723583E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.49D-01 Max=5.24D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.27D-02 Max=3.46D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.11D-02 Max=1.05D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.31D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.94D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.46D-05 Max=6.41D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.53D-05 Max=1.40D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 70 RMS=2.75D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=4.35D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=7.43D-08 Max=4.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=7.57D-08 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.71D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 104.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.016429926 -0.026853597 -0.004438936 2 6 -0.005703907 -0.051112361 0.005777252 3 6 0.039621916 0.014590827 0.009052675 4 6 0.042123008 -0.008873612 0.003055303 5 1 -0.005330947 -0.009515913 0.001604675 6 1 0.017716455 0.003708110 -0.011400114 7 1 -0.000835483 0.005877022 -0.002232243 8 1 -0.000001211 -0.006327346 -0.001751011 9 6 0.012740728 -0.021364959 -0.042155905 10 1 0.013294844 0.003627669 0.003709683 11 1 -0.013648067 0.003257725 0.005141511 12 6 0.013065341 0.025887590 -0.040154777 13 1 -0.012914146 -0.004351548 0.004668166 14 1 0.012208610 -0.001792004 0.003883215 15 6 -0.056590978 -0.034434080 -0.011358855 16 6 -0.010951056 -0.001366933 0.013564018 17 6 -0.048763476 0.077570214 0.035745596 18 6 -0.054826712 0.034329394 -0.002589336 19 8 0.019021797 -0.002748372 0.006665664 20 1 -0.013907737 0.007834968 -0.000203831 21 1 -0.016629850 -0.008980558 0.000488018 22 8 0.027987828 0.032342391 0.012565417 23 8 0.025893114 -0.031304627 0.010363816 ------------------------------------------------------------------- Cartesian Forces: Max 0.077570214 RMS 0.023215424 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073216490 RMS 0.012337112 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01609 -0.01173 0.00062 0.00136 0.00646 Eigenvalues --- 0.00761 0.00980 0.01032 0.01239 0.01382 Eigenvalues --- 0.01914 0.02093 0.02398 0.02595 0.02972 Eigenvalues --- 0.03122 0.03318 0.03486 0.03581 0.03604 Eigenvalues --- 0.03787 0.04036 0.04371 0.04619 0.04742 Eigenvalues --- 0.04903 0.05066 0.05906 0.06234 0.07083 Eigenvalues --- 0.07934 0.08304 0.10233 0.10301 0.10779 Eigenvalues --- 0.12880 0.13956 0.15741 0.16262 0.18691 Eigenvalues --- 0.22603 0.26537 0.28714 0.29570 0.30044 Eigenvalues --- 0.30830 0.32658 0.34059 0.35082 0.35335 Eigenvalues --- 0.36190 0.36789 0.37410 0.37579 0.38455 Eigenvalues --- 0.38826 0.39420 0.40761 0.42798 0.57077 Eigenvalues --- 0.70016 1.27553 1.283111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 D1 D12 D10 D11 1 0.71539 0.18210 -0.17862 -0.17809 -0.17729 R8 D2 R15 D84 A36 1 -0.16556 0.15208 -0.14971 0.13655 0.12168 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00638 -0.00638 -0.09323 -0.01173 2 R2 -0.00536 0.00536 -0.01758 -0.01609 3 R3 0.01070 -0.01070 -0.00411 0.00062 4 R4 -0.36257 0.36257 0.00264 0.00136 5 R5 0.01596 -0.01596 -0.00283 0.00646 6 R6 -0.00039 0.00039 -0.00055 0.00761 7 R7 0.01271 -0.01271 0.00076 0.00980 8 R8 -0.67290 0.67290 -0.00070 0.01032 9 R9 -0.00116 0.00116 -0.00179 0.01239 10 R10 -0.00127 0.00127 -0.00522 0.01382 11 R11 -0.00104 0.00104 -0.00250 0.01914 12 R12 0.01267 -0.01267 0.01150 0.02093 13 R13 -0.00349 0.00349 0.00063 0.02398 14 R14 0.00645 -0.00645 -0.00647 0.02595 15 R15 -0.24651 0.24651 -0.00298 0.02972 16 R16 -0.00302 0.00302 0.00105 0.03122 17 R17 -0.00293 0.00293 0.00036 0.03318 18 R18 0.00772 -0.00772 -0.00427 0.03486 19 R19 -0.00714 0.00714 -0.00642 0.03581 20 R20 -0.00278 0.00278 -0.00839 0.03604 21 R21 0.00405 -0.00405 0.00426 0.03787 22 R22 0.00570 -0.00570 0.00536 0.04036 23 R23 0.00404 -0.00404 0.00234 0.04371 24 R24 -0.00163 0.00163 -0.00466 0.04619 25 R25 -0.00254 0.00254 0.00386 0.04742 26 R26 -0.00279 0.00279 0.00607 0.04903 27 A1 -0.00798 0.00798 -0.00519 0.05066 28 A2 0.00410 -0.00410 -0.01836 0.05906 29 A3 -0.09229 0.09229 -0.01140 0.06234 30 A4 -0.00280 0.00280 0.00039 0.07083 31 A5 0.13288 -0.13288 -0.00200 0.07934 32 A6 -0.01509 0.01509 0.01014 0.08304 33 A7 -0.00966 0.00966 -0.00171 0.10233 34 A8 0.00237 -0.00237 -0.00184 0.10301 35 A9 0.02635 -0.02635 -0.00242 0.10779 36 A10 -0.01608 0.01608 0.00099 0.12880 37 A11 -0.05592 0.05592 -0.00353 0.13956 38 A12 0.06443 -0.06443 0.01074 0.15741 39 A13 -0.00585 0.00585 0.01459 0.16262 40 A14 0.00332 -0.00332 0.00484 0.18691 41 A15 0.00252 -0.00252 0.00609 0.22603 42 A16 -0.01137 0.01137 -0.00231 0.26537 43 A17 0.00657 -0.00657 -0.00365 0.28714 44 A18 0.00477 -0.00477 -0.01441 0.29570 45 A19 0.00158 -0.00158 0.00128 0.30044 46 A20 -0.00417 0.00417 -0.00293 0.30830 47 A21 -0.00676 0.00676 -0.00607 0.32658 48 A22 0.00074 -0.00074 0.00295 0.34059 49 A23 0.00707 -0.00707 0.02083 0.35082 50 A24 0.00165 -0.00165 -0.00327 0.35335 51 A25 -0.02483 0.02483 -0.00351 0.36190 52 A26 -0.01160 0.01160 0.00256 0.36789 53 A27 0.00309 -0.00309 0.01099 0.37410 54 A28 0.00289 -0.00289 0.00535 0.37579 55 A29 -0.00031 0.00031 0.00328 0.38455 56 A30 0.00853 -0.00853 -0.00383 0.38826 57 A31 -0.00229 0.00229 0.01395 0.39420 58 A32 0.00188 -0.00188 -0.00003 0.40761 59 A33 -0.00807 0.00807 -0.01979 0.42798 60 A34 0.00627 -0.00627 -0.01304 0.57077 61 A35 -0.00778 0.00778 -0.00164 0.70016 62 A36 -0.03652 0.03652 0.00128 1.27553 63 A37 0.07261 -0.07261 0.02725 1.28311 64 A38 -0.00228 0.00228 0.000001000.00000 65 A39 -0.01512 0.01512 0.000001000.00000 66 A40 -0.01158 0.01158 0.000001000.00000 67 A41 0.11397 -0.11397 0.000001000.00000 68 A42 -0.07211 0.07211 0.000001000.00000 69 A43 -0.01064 0.01064 0.000001000.00000 70 A44 -0.00279 0.00279 0.000001000.00000 71 A45 -0.00911 0.00911 0.000001000.00000 72 A46 0.00159 -0.00159 0.000001000.00000 73 A47 0.00270 -0.00270 0.000001000.00000 74 A48 -0.00557 0.00557 0.000001000.00000 75 A49 0.00290 -0.00290 0.000001000.00000 76 A50 0.00056 -0.00056 0.000001000.00000 77 A51 -0.08851 0.08851 0.000001000.00000 78 D1 0.00985 -0.00985 0.000001000.00000 79 D2 0.01170 -0.01170 0.000001000.00000 80 D3 0.01572 -0.01572 0.000001000.00000 81 D4 0.01756 -0.01756 0.000001000.00000 82 D5 0.12025 -0.12025 0.000001000.00000 83 D6 0.12209 -0.12209 0.000001000.00000 84 D7 -0.02801 0.02801 0.000001000.00000 85 D8 -0.03357 0.03357 0.000001000.00000 86 D9 -0.03296 0.03296 0.000001000.00000 87 D10 -0.01901 0.01901 0.000001000.00000 88 D11 -0.02457 0.02457 0.000001000.00000 89 D12 -0.02396 0.02396 0.000001000.00000 90 D13 -0.17008 0.17008 0.000001000.00000 91 D14 -0.17564 0.17564 0.000001000.00000 92 D15 -0.17503 0.17503 0.000001000.00000 93 D16 -0.04861 0.04861 0.000001000.00000 94 D17 0.00629 -0.00629 0.000001000.00000 95 D18 -0.09766 0.09766 0.000001000.00000 96 D19 -0.00466 0.00466 0.000001000.00000 97 D20 0.05024 -0.05024 0.000001000.00000 98 D21 -0.05371 0.05371 0.000001000.00000 99 D22 0.05801 -0.05801 0.000001000.00000 100 D23 0.11291 -0.11291 0.000001000.00000 101 D24 0.00896 -0.00896 0.000001000.00000 102 D25 0.01076 -0.01076 0.000001000.00000 103 D26 0.01041 -0.01041 0.000001000.00000 104 D27 -0.01535 0.01535 0.000001000.00000 105 D28 -0.01571 0.01571 0.000001000.00000 106 D29 0.06769 -0.06769 0.000001000.00000 107 D30 0.06733 -0.06733 0.000001000.00000 108 D31 0.00700 -0.00700 0.000001000.00000 109 D32 0.00636 -0.00636 0.000001000.00000 110 D33 0.00161 -0.00161 0.000001000.00000 111 D34 -0.01501 0.01501 0.000001000.00000 112 D35 -0.01566 0.01566 0.000001000.00000 113 D36 -0.02040 0.02040 0.000001000.00000 114 D37 -0.04988 0.04988 0.000001000.00000 115 D38 -0.05053 0.05053 0.000001000.00000 116 D39 -0.05527 0.05527 0.000001000.00000 117 D40 0.00329 -0.00329 0.000001000.00000 118 D41 -0.03219 0.03219 0.000001000.00000 119 D42 -0.01649 0.01649 0.000001000.00000 120 D43 0.03021 -0.03021 0.000001000.00000 121 D44 -0.00527 0.00527 0.000001000.00000 122 D45 0.01043 -0.01043 0.000001000.00000 123 D46 0.03578 -0.03578 0.000001000.00000 124 D47 0.00030 -0.00030 0.000001000.00000 125 D48 0.01600 -0.01600 0.000001000.00000 126 D49 0.00649 -0.00649 0.000001000.00000 127 D50 0.00460 -0.00460 0.000001000.00000 128 D51 0.00685 -0.00685 0.000001000.00000 129 D52 0.00496 -0.00496 0.000001000.00000 130 D53 0.09550 -0.09550 0.000001000.00000 131 D54 0.09920 -0.09920 0.000001000.00000 132 D55 0.09277 -0.09277 0.000001000.00000 133 D56 0.01453 -0.01453 0.000001000.00000 134 D57 0.01839 -0.01839 0.000001000.00000 135 D58 0.01602 -0.01602 0.000001000.00000 136 D59 0.01243 -0.01243 0.000001000.00000 137 D60 0.01629 -0.01629 0.000001000.00000 138 D61 0.01392 -0.01392 0.000001000.00000 139 D62 0.00603 -0.00603 0.000001000.00000 140 D63 0.00989 -0.00989 0.000001000.00000 141 D64 0.00752 -0.00752 0.000001000.00000 142 D65 0.09650 -0.09650 0.000001000.00000 143 D66 -0.05564 0.05564 0.000001000.00000 144 D67 -0.00401 0.00401 0.000001000.00000 145 D68 0.01900 -0.01900 0.000001000.00000 146 D69 -0.06100 0.06100 0.000001000.00000 147 D70 -0.00937 0.00937 0.000001000.00000 148 D71 0.01364 -0.01364 0.000001000.00000 149 D72 0.00179 -0.00179 0.000001000.00000 150 D73 0.00638 -0.00638 0.000001000.00000 151 D74 0.00064 -0.00064 0.000001000.00000 152 D75 0.03897 -0.03897 0.000001000.00000 153 D76 0.04322 -0.04322 0.000001000.00000 154 D77 -0.03382 0.03382 0.000001000.00000 155 D78 0.00451 -0.00451 0.000001000.00000 156 D79 0.00875 -0.00875 0.000001000.00000 157 D80 -0.06000 0.06000 0.000001000.00000 158 D81 -0.02167 0.02167 0.000001000.00000 159 D82 -0.01743 0.01743 0.000001000.00000 160 D83 0.08721 -0.08721 0.000001000.00000 161 D84 0.10689 -0.10689 0.000001000.00000 162 D85 -0.11502 0.11502 0.000001000.00000 163 D86 -0.12154 0.12154 0.000001000.00000 164 D87 -0.00368 0.00368 0.000001000.00000 165 D88 -0.01020 0.01020 0.000001000.00000 166 D89 -0.01493 0.01493 0.000001000.00000 167 D90 -0.02145 0.02145 0.000001000.00000 168 D91 0.00127 -0.00127 0.000001000.00000 169 D92 0.00712 -0.00712 0.000001000.00000 RFO step: Lambda0=8.754806717D-02 Lambda=-3.62026170D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.03517935 RMS(Int)= 0.00252655 Iteration 2 RMS(Cart)= 0.00359355 RMS(Int)= 0.00033625 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00033622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85213 -0.03937 0.00000 -0.01019 -0.01016 2.84197 R2 2.07749 0.00952 0.00000 0.01472 0.01472 2.09221 R3 2.92668 -0.02793 0.00000 -0.01206 -0.01222 2.91446 R4 3.63439 -0.07322 0.00000 -0.08481 -0.08464 3.54975 R5 2.84174 -0.03574 0.00000 -0.02269 -0.02249 2.81926 R6 2.06599 0.00350 0.00000 0.00110 0.00110 2.06708 R7 2.92344 -0.01544 0.00000 -0.01704 -0.01673 2.90671 R8 4.31173 -0.06461 0.00000 0.23682 0.23660 4.54833 R9 2.53271 0.00949 0.00000 0.00293 0.00321 2.53592 R10 2.05618 0.00467 0.00000 0.00317 0.00317 2.05936 R11 2.05564 0.00434 0.00000 0.00258 0.00258 2.05822 R12 2.07473 0.01543 0.00000 0.00387 0.00317 2.07790 R13 2.07507 0.01454 0.00000 0.00822 0.00822 2.08328 R14 2.93209 -0.01265 0.00000 -0.00702 -0.00663 2.92546 R15 7.72956 -0.01724 0.00000 0.11425 0.11439 7.84395 R16 2.07433 0.01396 0.00000 0.00716 0.00716 2.08150 R17 2.07788 0.01251 0.00000 0.00680 0.00680 2.08468 R18 2.85652 -0.01382 0.00000 -0.01903 -0.01897 2.83755 R19 2.63888 -0.00175 0.00000 0.00775 0.00766 2.64654 R20 2.26959 0.04234 0.00000 0.00673 0.00673 2.27633 R21 2.90671 -0.02507 0.00000 -0.00304 -0.00354 2.90317 R22 2.07170 0.01688 0.00000 0.00273 0.00263 2.07433 R23 2.87110 -0.00944 0.00000 -0.00203 -0.00203 2.86907 R24 2.07243 0.00360 0.00000 0.00503 0.00503 2.07746 R25 2.63192 -0.00307 0.00000 -0.00051 -0.00064 2.63128 R26 2.26961 0.04007 0.00000 0.00674 0.00674 2.27634 A1 1.96791 -0.00037 0.00000 -0.00837 -0.00792 1.95999 A2 1.88703 0.01119 0.00000 0.00886 0.00748 1.89451 A3 2.05983 -0.01769 0.00000 0.01941 0.01934 2.07917 A4 1.92573 0.00052 0.00000 -0.01157 -0.01123 1.91451 A5 1.59956 0.01033 0.00000 -0.02690 -0.02720 1.57235 A6 2.00814 -0.00399 0.00000 0.01027 0.01056 2.01869 A7 1.98976 0.00360 0.00000 0.01834 0.01813 2.00789 A8 1.88883 0.00571 0.00000 0.01157 0.00998 1.89881 A9 1.78731 -0.00920 0.00000 -0.04272 -0.04240 1.74491 A10 1.95245 0.00504 0.00000 0.01937 0.01942 1.97187 A11 2.03535 -0.00725 0.00000 0.01750 0.01739 2.05274 A12 1.79150 0.00165 0.00000 -0.03238 -0.03220 1.75930 A13 2.00238 0.00229 0.00000 0.00625 0.00676 2.00914 A14 2.11523 -0.00512 0.00000 -0.00490 -0.00515 2.11008 A15 2.16548 0.00282 0.00000 -0.00135 -0.00161 2.16387 A16 2.00417 -0.00196 0.00000 0.00844 0.00879 2.01296 A17 2.11309 -0.00389 0.00000 -0.00720 -0.00737 2.10572 A18 2.16578 0.00581 0.00000 -0.00128 -0.00146 2.16432 A19 1.92750 0.00450 0.00000 0.00958 0.00939 1.93688 A20 1.89889 0.00071 0.00000 0.00157 0.00151 1.90039 A21 1.91425 -0.00133 0.00000 0.00484 0.00542 1.91967 A22 1.85564 -0.00103 0.00000 -0.00448 -0.00432 1.85131 A23 1.93305 -0.00252 0.00000 -0.00969 -0.00993 1.92312 A24 1.93364 -0.00020 0.00000 -0.00184 -0.00220 1.93145 A25 1.21921 -0.01100 0.00000 -0.01475 -0.01543 1.20378 A26 1.92043 0.00359 0.00000 0.01111 0.01127 1.93170 A27 1.89463 -0.00510 0.00000 -0.00264 -0.00277 1.89186 A28 1.91670 0.00228 0.00000 -0.00195 -0.00189 1.91481 A29 1.93265 -0.00001 0.00000 -0.00271 -0.00293 1.92973 A30 1.93572 -0.00327 0.00000 -0.00731 -0.00719 1.92853 A31 1.86249 0.00240 0.00000 0.00323 0.00323 1.86573 A32 1.91476 0.00235 0.00000 -0.00267 -0.00260 1.91216 A33 2.26639 0.01463 0.00000 0.01910 0.01904 2.28543 A34 2.10187 -0.01700 0.00000 -0.01664 -0.01670 2.08517 A35 1.95308 -0.00736 0.00000 -0.00126 -0.00048 1.95260 A36 2.00467 -0.00922 0.00000 -0.02062 -0.02146 1.98320 A37 1.79405 0.00271 0.00000 -0.02614 -0.02601 1.76804 A38 1.83368 0.00712 0.00000 0.01145 0.01135 1.84503 A39 1.90257 0.00621 0.00000 0.02637 0.02638 1.92895 A40 1.97728 0.00071 0.00000 0.01261 0.01168 1.98895 A41 1.62357 0.01900 0.00000 -0.00098 -0.00115 1.62242 A42 2.13165 -0.01240 0.00000 0.01187 0.01217 2.14382 A43 2.00796 -0.00983 0.00000 -0.01367 -0.01392 1.99404 A44 1.81574 -0.00461 0.00000 -0.00927 -0.00916 1.80658 A45 1.96324 -0.00141 0.00000 -0.00454 -0.00448 1.95876 A46 1.89127 0.01100 0.00000 0.01243 0.01231 1.90358 A47 1.92205 0.00854 0.00000 0.00573 0.00569 1.92774 A48 2.25609 0.00957 0.00000 0.00711 0.00708 2.26317 A49 2.10504 -0.01812 0.00000 -0.01288 -0.01290 2.09214 A50 1.93844 -0.01343 0.00000 -0.00547 -0.00563 1.93281 A51 0.55036 -0.00897 0.00000 0.02592 0.02637 0.57673 D1 3.12534 -0.00095 0.00000 -0.03935 -0.03960 3.08575 D2 0.00128 0.00120 0.00000 -0.03736 -0.03740 -0.03611 D3 0.99152 -0.00922 0.00000 -0.02549 -0.02549 0.96603 D4 -2.13254 -0.00707 0.00000 -0.02350 -0.02329 -2.15584 D5 -1.32557 0.00173 0.00000 -0.06790 -0.06853 -1.39410 D6 1.83355 0.00389 0.00000 -0.06591 -0.06633 1.76722 D7 -0.93251 0.00801 0.00000 0.03371 0.03390 -0.89861 D8 1.18496 0.00699 0.00000 0.03555 0.03548 1.22044 D9 -3.06803 0.00823 0.00000 0.03683 0.03674 -3.03129 D10 -3.09199 0.00071 0.00000 0.04565 0.04598 -3.04601 D11 -0.97452 -0.00031 0.00000 0.04748 0.04756 -0.92696 D12 1.05568 0.00094 0.00000 0.04877 0.04882 1.10450 D13 1.41175 -0.01009 0.00000 0.07953 0.07994 1.49169 D14 -2.75396 -0.01111 0.00000 0.08137 0.08153 -2.67244 D15 -0.72376 -0.00987 0.00000 0.08266 0.08278 -0.64098 D16 1.07471 -0.00011 0.00000 0.02279 0.02290 1.09762 D17 2.97119 0.00393 0.00000 0.01408 0.01423 2.98542 D18 -0.95995 -0.00605 0.00000 0.03252 0.03257 -0.92738 D19 3.11631 0.00041 0.00000 0.00241 0.00241 3.11872 D20 -1.27040 0.00445 0.00000 -0.00630 -0.00627 -1.27667 D21 1.08164 -0.00553 0.00000 0.01213 0.01208 1.09372 D22 -1.18756 0.00546 0.00000 -0.02228 -0.02214 -1.20970 D23 0.70891 0.00950 0.00000 -0.03099 -0.03081 0.67810 D24 3.06096 -0.00049 0.00000 -0.01256 -0.01246 3.04849 D25 3.10209 -0.00669 0.00000 -0.02624 -0.02625 3.07584 D26 -0.05418 -0.00692 0.00000 -0.02596 -0.02611 -0.08029 D27 -0.99666 0.00691 0.00000 0.02122 0.02147 -0.97519 D28 2.13026 0.00669 0.00000 0.02150 0.02161 2.15187 D29 0.88765 0.00683 0.00000 -0.02850 -0.02815 0.85950 D30 -2.26862 0.00661 0.00000 -0.02822 -0.02801 -2.29663 D31 3.08822 -0.00664 0.00000 -0.01214 -0.01238 3.07583 D32 -1.16453 -0.00494 0.00000 -0.01123 -0.01139 -1.17593 D33 0.95303 -0.00556 0.00000 -0.00953 -0.00979 0.94324 D34 -0.98863 0.00578 0.00000 0.03372 0.03363 -0.95500 D35 1.04180 0.00749 0.00000 0.03462 0.03462 1.07642 D36 -3.12382 0.00687 0.00000 0.03632 0.03622 -3.08760 D37 1.20680 0.00090 0.00000 0.04472 0.04431 1.25110 D38 -3.04595 0.00261 0.00000 0.04563 0.04530 -3.00066 D39 -0.92839 0.00199 0.00000 0.04733 0.04690 -0.88149 D40 -3.01500 -0.00343 0.00000 0.00190 0.00152 -3.01348 D41 -0.92640 -0.00633 0.00000 0.00108 0.00062 -0.92578 D42 1.22919 -0.00887 0.00000 -0.01362 -0.01442 1.21477 D43 1.08340 0.00354 0.00000 0.00034 0.00039 1.08378 D44 -3.11120 0.00064 0.00000 -0.00048 -0.00051 -3.11171 D45 -0.95560 -0.00190 0.00000 -0.01518 -0.01555 -0.97115 D46 -1.05712 0.00021 0.00000 -0.01048 -0.01025 -1.06737 D47 1.03147 -0.00269 0.00000 -0.01130 -0.01115 1.02032 D48 -3.09611 -0.00523 0.00000 -0.02600 -0.02619 -3.12230 D49 -0.00274 0.00242 0.00000 -0.00448 -0.00444 -0.00718 D50 3.12072 0.00008 0.00000 -0.00659 -0.00678 3.11393 D51 -3.12918 0.00273 0.00000 -0.00474 -0.00455 -3.13373 D52 -0.00572 0.00039 0.00000 -0.00685 -0.00689 -0.01262 D53 -0.56807 0.00474 0.00000 -0.05048 -0.05063 -0.61870 D54 -2.62525 0.00211 0.00000 -0.05482 -0.05488 -2.68013 D55 1.55605 0.00440 0.00000 -0.04441 -0.04416 1.51189 D56 -0.01050 -0.00358 0.00000 -0.01263 -0.01289 -0.02338 D57 -2.10508 0.00045 0.00000 -0.01481 -0.01486 -2.11994 D58 2.11374 -0.00046 0.00000 -0.01246 -0.01250 2.10124 D59 -2.14238 -0.00668 0.00000 -0.02153 -0.02174 -2.16412 D60 2.04622 -0.00264 0.00000 -0.02371 -0.02371 2.02251 D61 -0.01814 -0.00355 0.00000 -0.02135 -0.02135 -0.03949 D62 2.08602 -0.00369 0.00000 -0.00873 -0.00890 2.07712 D63 -0.00857 0.00035 0.00000 -0.01090 -0.01087 -0.01944 D64 -2.07293 -0.00056 0.00000 -0.00855 -0.00851 -2.08144 D65 -1.60249 0.00332 0.00000 -0.04320 -0.04255 -1.64504 D66 2.19339 -0.00826 0.00000 -0.00700 -0.00754 2.18585 D67 0.00703 0.00283 0.00000 0.01153 0.01166 0.01869 D68 -2.11739 -0.00537 0.00000 -0.02388 -0.02394 -2.14133 D69 -0.92851 -0.00645 0.00000 0.00519 0.00482 -0.92369 D70 -3.11486 0.00464 0.00000 0.02372 0.02402 -3.09084 D71 1.04391 -0.00357 0.00000 -0.01169 -0.01159 1.03232 D72 0.00197 -0.00227 0.00000 -0.00336 -0.00346 -0.00149 D73 3.12602 -0.00349 0.00000 -0.01376 -0.01373 3.11229 D74 0.00186 -0.00009 0.00000 0.00179 0.00173 0.00359 D75 -2.16604 0.00767 0.00000 -0.00825 -0.00861 -2.17465 D76 2.07411 -0.00198 0.00000 -0.01531 -0.01563 2.05847 D77 2.15555 -0.00999 0.00000 -0.00435 -0.00412 2.15143 D78 -0.01235 -0.00224 0.00000 -0.01440 -0.01445 -0.02680 D79 -2.05538 -0.01189 0.00000 -0.02146 -0.02148 -2.07687 D80 -2.05268 0.00252 0.00000 0.04194 0.04267 -2.01001 D81 2.06261 0.01028 0.00000 0.03190 0.03233 2.09494 D82 0.01957 0.00063 0.00000 0.02484 0.02531 0.04488 D83 -1.56179 0.01150 0.00000 -0.04796 -0.04655 -1.60835 D84 2.68659 -0.00185 0.00000 -0.08701 -0.08634 2.60026 D85 -1.77963 -0.01443 0.00000 0.01623 0.01629 -1.76334 D86 1.36507 -0.01046 0.00000 0.03163 0.03177 1.39683 D87 0.01423 0.00109 0.00000 0.01324 0.01317 0.02740 D88 -3.12426 0.00506 0.00000 0.02864 0.02865 -3.09561 D89 2.10669 0.00230 0.00000 0.00907 0.00899 2.11568 D90 -1.03180 0.00627 0.00000 0.02446 0.02447 -1.00733 D91 -0.01049 0.00072 0.00000 -0.00659 -0.00653 -0.01702 D92 3.12831 -0.00280 0.00000 -0.02040 -0.02023 3.10808 Item Value Threshold Converged? Maximum Force 0.073216 0.000450 NO RMS Force 0.012337 0.000300 NO Maximum Displacement 0.141203 0.001800 NO RMS Displacement 0.037253 0.001200 NO Predicted change in Energy= 6.545162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065909 -1.223903 -0.065818 2 6 0 -1.244536 1.386851 0.032654 3 6 0 -2.374673 0.704967 -0.662724 4 6 0 -2.289340 -0.633398 -0.710994 5 1 0 -1.074059 -2.330871 -0.084276 6 1 0 -1.282115 2.479921 0.015284 7 1 0 -3.202999 1.277882 -1.078933 8 1 0 -3.044957 -1.276143 -1.160659 9 6 0 -1.118678 0.812833 1.454135 10 1 0 -0.252715 1.243505 1.977295 11 1 0 -2.005888 1.108187 2.038061 12 6 0 -0.993326 -0.728961 1.393070 13 1 0 -1.806287 -1.206124 1.962869 14 1 0 -0.045011 -1.057841 1.850796 15 6 0 1.926510 0.691105 -0.416012 16 6 0 0.618791 0.317283 -1.052278 17 6 0 0.558623 -1.217218 -1.008906 18 6 0 1.881243 -1.606184 -0.372937 19 8 0 2.615442 -0.469888 -0.043405 20 1 0 0.548969 0.737696 -2.063860 21 1 0 0.499325 -1.659660 -2.013541 22 8 0 2.407717 1.768825 -0.175239 23 8 0 2.337990 -2.699454 -0.155729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.618710 0.000000 3 C 2.406179 1.491887 0.000000 4 C 1.503906 2.392913 1.341951 0.000000 5 H 1.107152 3.723466 3.352985 2.179702 0.000000 6 H 3.711016 1.093854 2.191766 3.351826 4.816319 7 H 3.442744 2.254568 1.089764 2.150149 4.306370 8 H 2.262308 3.428855 2.149888 1.089163 2.481026 9 C 2.541916 1.538163 2.463787 2.854788 3.500225 10 H 3.305102 2.187666 3.429639 3.859728 4.207238 11 H 3.278492 2.163092 2.755508 3.266614 4.147257 12 C 1.542268 2.527944 2.861915 2.473029 2.180639 13 H 2.159640 3.280978 3.296827 2.776850 2.447859 14 H 2.177894 3.274297 3.853907 3.432191 2.534571 15 C 3.569939 3.277330 4.308274 4.428850 4.271511 16 C 2.487283 2.406874 3.043498 3.078555 3.288692 17 C 1.878447 3.334277 3.524040 2.922412 2.181930 18 C 2.987669 4.346638 4.851620 4.295854 3.056519 19 O 3.757844 4.284005 5.163825 4.952707 4.132475 20 H 3.232317 2.834331 3.242211 3.430181 3.996133 21 H 2.536428 4.063151 3.959297 3.244456 2.578396 22 O 4.586336 3.678053 4.923484 5.302835 5.379457 23 O 3.711046 5.437634 5.835779 5.097950 3.432643 6 7 8 9 10 6 H 0.000000 7 H 2.516347 0.000000 8 H 4.312594 2.560215 0.000000 9 C 2.208209 3.313170 3.861543 0.000000 10 H 2.537297 4.248044 4.898162 1.099576 0.000000 11 H 2.548947 3.343280 4.122682 1.102427 1.759436 12 C 3.504086 3.875677 3.321164 1.548086 2.186423 13 H 4.201759 4.168171 3.360897 2.192671 2.900772 14 H 4.173164 4.900184 4.256313 2.193063 2.314161 15 C 3.698804 5.205346 5.398152 3.575672 3.283609 16 C 3.070852 3.940754 3.996724 3.089737 3.285685 17 C 4.255128 4.514446 3.607256 3.605692 3.953583 18 C 5.182066 5.887766 4.999688 4.264899 4.265923 19 O 4.888330 6.162895 5.825670 4.222754 3.904520 20 H 3.272775 3.916522 4.217538 3.893967 4.150840 21 H 4.942245 4.817660 3.665573 4.555867 4.992064 22 O 3.762555 5.704194 6.322542 4.000530 3.462263 23 O 6.321419 6.882882 5.657899 5.184243 5.177690 11 12 13 14 15 11 H 0.000000 12 C 2.194632 0.000000 13 H 2.324120 1.101481 0.000000 14 H 2.927761 1.103167 1.771057 0.000000 15 C 4.654050 3.716827 4.815841 3.476223 0.000000 16 C 4.130940 3.110189 4.158471 3.280158 1.501568 17 C 4.611749 2.901108 3.797942 2.927058 2.421639 18 C 5.318883 3.485893 4.383368 2.992679 2.298139 19 O 5.308438 3.892787 4.911096 3.318388 1.400489 20 H 4.846680 4.059572 5.053732 4.347562 2.148300 21 H 5.509314 3.833954 4.618806 3.948618 3.180417 22 O 4.981470 4.501735 5.583875 4.255671 1.204579 23 O 6.179006 4.168847 4.888100 3.521325 3.425340 16 17 18 19 20 16 C 0.000000 17 C 1.536293 0.000000 18 C 2.398961 1.518247 0.000000 19 O 2.371514 2.391903 1.392411 0.000000 20 H 1.097688 2.221420 3.182443 3.132221 0.000000 21 H 2.201500 1.099347 2.145725 3.126491 2.398398 22 O 2.465041 3.609792 3.421542 2.252191 2.843425 23 O 3.586105 2.468012 1.204589 2.249569 4.319208 21 22 23 21 H 0.000000 22 O 4.333108 0.000000 23 O 2.813064 4.468865 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 -1.009685 -1.301134 0.003821 2 6 0 -1.848636 1.177515 -0.096704 3 6 0 -2.697496 0.195943 -0.832693 4 6 0 -2.273641 -1.076199 -0.779475 5 1 0 -0.737007 -2.372564 0.062721 6 1 0 -2.158362 2.222082 -0.193995 7 1 0 -3.598853 0.516297 -1.354721 8 1 0 -2.795635 -1.912099 -1.243231 9 6 0 -1.721166 0.722820 1.367177 10 1 0 -1.046671 1.385865 1.927975 11 1 0 -2.706604 0.807259 1.854134 12 6 0 -1.206310 -0.735987 1.425277 13 1 0 -1.924364 -1.378767 1.958655 14 1 0 -0.254902 -0.787981 1.981243 15 6 0 1.423526 1.300314 -0.233713 16 6 0 0.320358 0.573207 -0.947184 17 6 0 0.644586 -0.921349 -0.800987 18 6 0 1.954199 -0.926680 -0.032897 19 8 0 2.342980 0.374435 0.274932 20 1 0 0.245655 0.913367 -1.988160 21 1 0 0.796604 -1.410997 -1.773457 22 8 0 1.592088 2.475645 -0.030747 23 8 0 2.648147 -1.854225 0.297452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2745345 0.7014752 0.5632697 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.4106622592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.004497 0.000902 -0.008389 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = 0.310442268009E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.72D-01 Max=6.33D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.99D-02 Max=4.68D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.40D-02 Max=1.61D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.31D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.18D-04 Max=9.38D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.92D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 70 RMS=3.39D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=5.55D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=9.56D-08 Max=6.96D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.34D-08 Max=8.42D-08 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 108.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.019300686 -0.038146168 -0.005854818 2 6 -0.009490753 -0.049129829 0.007263852 3 6 0.036371578 0.016587295 0.008609741 4 6 0.039494630 -0.009098407 0.001727634 5 1 -0.008096903 -0.007218571 0.003049039 6 1 0.017631992 0.003194809 -0.010923138 7 1 -0.000572353 0.005008036 -0.002631197 8 1 0.000348821 -0.005380618 -0.002053866 9 6 0.014021169 -0.017952398 -0.038422868 10 1 0.012369003 0.004657117 0.003179207 11 1 -0.011958674 0.002343854 0.003715600 12 6 0.011504809 0.023757294 -0.034052624 13 1 -0.010541086 -0.004042670 0.004067275 14 1 0.010247160 -0.001217339 0.003103616 15 6 -0.050407289 -0.028163079 -0.008527827 16 6 -0.007892742 -0.003132692 0.007191124 17 6 -0.047266787 0.084453917 0.031258637 18 6 -0.047501471 0.027182460 0.000122814 19 8 0.015620379 -0.003073545 0.005492724 20 1 -0.013394802 0.007451721 0.002554228 21 1 -0.015207578 -0.008582660 0.002169932 22 8 0.024151333 0.026134235 0.010378478 23 8 0.021268877 -0.025632762 0.008582439 ------------------------------------------------------------------- Cartesian Forces: Max 0.084453917 RMS 0.021898781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069838333 RMS 0.011424542 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01871 -0.01857 -0.00104 0.00133 0.00626 Eigenvalues --- 0.00732 0.00904 0.01042 0.01200 0.01388 Eigenvalues --- 0.01888 0.02061 0.02381 0.02556 0.02901 Eigenvalues --- 0.03065 0.03233 0.03434 0.03512 0.03579 Eigenvalues --- 0.03752 0.04022 0.04328 0.04600 0.04854 Eigenvalues --- 0.04999 0.05085 0.06029 0.06276 0.07227 Eigenvalues --- 0.08162 0.08415 0.10287 0.10428 0.10894 Eigenvalues --- 0.12953 0.13980 0.15926 0.16205 0.18868 Eigenvalues --- 0.23390 0.27139 0.29231 0.29866 0.30884 Eigenvalues --- 0.31298 0.32854 0.33923 0.34608 0.34797 Eigenvalues --- 0.36217 0.36442 0.37162 0.37648 0.38144 Eigenvalues --- 0.38760 0.39285 0.40551 0.43455 0.57101 Eigenvalues --- 0.69405 1.25758 1.265151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R15 D14 D15 1 0.68425 0.29773 0.24371 0.18529 0.18482 D13 D6 D5 A5 D84 1 0.17964 -0.12646 -0.12620 -0.12399 -0.12233 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00937 -0.00937 -0.08119 -0.01871 2 R2 -0.00994 0.00994 -0.02020 -0.01857 3 R3 0.01577 -0.01577 -0.00366 -0.00104 4 R4 -0.29773 0.29773 -0.00033 0.00133 5 R5 0.02335 -0.02335 -0.00185 0.00626 6 R6 -0.00070 0.00070 -0.00352 0.00732 7 R7 0.01656 -0.01656 0.00169 0.00904 8 R8 -0.68425 0.68425 -0.00033 0.01042 9 R9 -0.00339 0.00339 -0.00243 0.01200 10 R10 -0.00225 0.00225 -0.00516 0.01388 11 R11 -0.00184 0.00184 0.00079 0.01888 12 R12 0.01361 -0.01361 0.01417 0.02061 13 R13 -0.00604 0.00604 -0.00130 0.02381 14 R14 0.00746 -0.00746 -0.00692 0.02556 15 R15 -0.24371 0.24371 -0.00102 0.02901 16 R16 -0.00521 0.00521 0.00154 0.03065 17 R17 -0.00504 0.00504 -0.00207 0.03233 18 R18 0.01382 -0.01382 -0.00690 0.03434 19 R19 -0.00980 0.00980 -0.00605 0.03512 20 R20 -0.00484 0.00484 -0.00984 0.03579 21 R21 0.00832 -0.00832 0.00097 0.03752 22 R22 0.00569 -0.00569 0.00587 0.04022 23 R23 0.00473 -0.00473 0.00337 0.04328 24 R24 -0.00316 0.00316 -0.00804 0.04600 25 R25 -0.00264 0.00264 0.00602 0.04854 26 R26 -0.00485 0.00485 0.00134 0.04999 27 A1 -0.00756 0.00756 -0.00142 0.05085 28 A2 0.00450 -0.00450 -0.01603 0.06029 29 A3 -0.08898 0.08898 -0.01380 0.06276 30 A4 -0.00099 0.00099 0.00028 0.07227 31 A5 0.12399 -0.12399 -0.00259 0.08162 32 A6 -0.00844 0.00844 0.00929 0.08415 33 A7 -0.01623 0.01623 -0.00101 0.10287 34 A8 0.00316 -0.00316 -0.00159 0.10428 35 A9 0.03573 -0.03573 -0.00226 0.10894 36 A10 -0.02399 0.02399 0.00178 0.12953 37 A11 -0.05393 0.05393 0.00443 0.13980 38 A12 0.07180 -0.07180 -0.01287 0.15926 39 A13 -0.00991 0.00991 0.01050 0.16205 40 A14 0.00581 -0.00581 0.00307 0.18868 41 A15 0.00411 -0.00411 0.00626 0.23390 42 A16 -0.01659 0.01659 -0.00156 0.27139 43 A17 0.01000 -0.01000 -0.00474 0.29231 44 A18 0.00659 -0.00659 -0.01382 0.29866 45 A19 -0.00016 0.00016 -0.00077 0.30884 46 A20 -0.00496 0.00496 0.00092 0.31298 47 A21 -0.01093 0.01093 -0.00634 0.32854 48 A22 0.00165 -0.00165 -0.00419 0.33923 49 A23 0.01080 -0.01080 0.01371 0.34608 50 A24 0.00400 -0.00400 -0.00253 0.34797 51 A25 -0.01635 0.01635 -0.00178 0.36217 52 A26 -0.01672 0.01672 0.00817 0.36442 53 A27 0.00475 -0.00475 0.00953 0.37162 54 A28 0.00355 -0.00355 0.00763 0.37648 55 A29 0.00134 -0.00134 -0.00066 0.38144 56 A30 0.01102 -0.01102 -0.00405 0.38760 57 A31 -0.00349 0.00349 0.00979 0.39285 58 A32 0.00332 -0.00332 0.00022 0.40551 59 A33 -0.01421 0.01421 -0.02106 0.43455 60 A34 0.01114 -0.01114 -0.01279 0.57101 61 A35 -0.01318 0.01318 -0.00136 0.69405 62 A36 -0.01989 0.01989 0.00394 1.25758 63 A37 0.07727 -0.07727 0.02193 1.26515 64 A38 -0.00660 0.00660 0.000001000.00000 65 A39 -0.02347 0.02347 0.000001000.00000 66 A40 -0.01449 0.01449 0.000001000.00000 67 A41 0.09624 -0.09624 0.000001000.00000 68 A42 -0.07022 0.07022 0.000001000.00000 69 A43 0.00496 -0.00496 0.000001000.00000 70 A44 -0.00039 0.00039 0.000001000.00000 71 A45 -0.00890 0.00890 0.000001000.00000 72 A46 -0.00266 0.00266 0.000001000.00000 73 A47 0.00145 -0.00145 0.000001000.00000 74 A48 -0.00788 0.00788 0.000001000.00000 75 A49 0.00662 -0.00662 0.000001000.00000 76 A50 0.00248 -0.00248 0.000001000.00000 77 A51 -0.09190 0.09190 0.000001000.00000 78 D1 0.02286 -0.02286 0.000001000.00000 79 D2 0.02311 -0.02311 0.000001000.00000 80 D3 0.02588 -0.02588 0.000001000.00000 81 D4 0.02613 -0.02613 0.000001000.00000 82 D5 0.12620 -0.12620 0.000001000.00000 83 D6 0.12646 -0.12646 0.000001000.00000 84 D7 -0.04268 0.04268 0.000001000.00000 85 D8 -0.04832 0.04832 0.000001000.00000 86 D9 -0.04786 0.04786 0.000001000.00000 87 D10 -0.03561 0.03561 0.000001000.00000 88 D11 -0.04126 0.04126 0.000001000.00000 89 D12 -0.04079 0.04079 0.000001000.00000 90 D13 -0.17964 0.17964 0.000001000.00000 91 D14 -0.18529 0.18529 0.000001000.00000 92 D15 -0.18482 0.18482 0.000001000.00000 93 D16 -0.04994 0.04994 0.000001000.00000 94 D17 -0.00211 0.00211 0.000001000.00000 95 D18 -0.09192 0.09192 0.000001000.00000 96 D19 -0.00613 0.00613 0.000001000.00000 97 D20 0.04171 -0.04171 0.000001000.00000 98 D21 -0.04810 0.04810 0.000001000.00000 99 D22 0.05543 -0.05543 0.000001000.00000 100 D23 0.10327 -0.10327 0.000001000.00000 101 D24 0.01346 -0.01346 0.000001000.00000 102 D25 0.01810 -0.01810 0.000001000.00000 103 D26 0.01848 -0.01848 0.000001000.00000 104 D27 -0.02472 0.02472 0.000001000.00000 105 D28 -0.02434 0.02434 0.000001000.00000 106 D29 0.06880 -0.06880 0.000001000.00000 107 D30 0.06917 -0.06917 0.000001000.00000 108 D31 0.01185 -0.01185 0.000001000.00000 109 D32 0.01079 -0.01079 0.000001000.00000 110 D33 0.00577 -0.00577 0.000001000.00000 111 D34 -0.02604 0.02604 0.000001000.00000 112 D35 -0.02709 0.02709 0.000001000.00000 113 D36 -0.03212 0.03212 0.000001000.00000 114 D37 -0.05695 0.05695 0.000001000.00000 115 D38 -0.05801 0.05801 0.000001000.00000 116 D39 -0.06303 0.06303 0.000001000.00000 117 D40 0.00205 -0.00205 0.000001000.00000 118 D41 -0.03032 0.03032 0.000001000.00000 119 D42 -0.00808 0.00808 0.000001000.00000 120 D43 0.02690 -0.02690 0.000001000.00000 121 D44 -0.00547 0.00547 0.000001000.00000 122 D45 0.01677 -0.01677 0.000001000.00000 123 D46 0.03415 -0.03415 0.000001000.00000 124 D47 0.00178 -0.00178 0.000001000.00000 125 D48 0.02402 -0.02402 0.000001000.00000 126 D49 0.00799 -0.00799 0.000001000.00000 127 D50 0.00775 -0.00775 0.000001000.00000 128 D51 0.00759 -0.00759 0.000001000.00000 129 D52 0.00735 -0.00735 0.000001000.00000 130 D53 0.10464 -0.10464 0.000001000.00000 131 D54 0.10969 -0.10969 0.000001000.00000 132 D55 0.09807 -0.09807 0.000001000.00000 133 D56 0.02108 -0.02108 0.000001000.00000 134 D57 0.02517 -0.02517 0.000001000.00000 135 D58 0.02175 -0.02175 0.000001000.00000 136 D59 0.02140 -0.02140 0.000001000.00000 137 D60 0.02549 -0.02549 0.000001000.00000 138 D61 0.02207 -0.02207 0.000001000.00000 139 D62 0.01036 -0.01036 0.000001000.00000 140 D63 0.01445 -0.01445 0.000001000.00000 141 D64 0.01103 -0.01103 0.000001000.00000 142 D65 0.09440 -0.09440 0.000001000.00000 143 D66 -0.04475 0.04475 0.000001000.00000 144 D67 -0.00756 0.00756 0.000001000.00000 145 D68 0.02813 -0.02813 0.000001000.00000 146 D69 -0.05471 0.05471 0.000001000.00000 147 D70 -0.01752 0.01752 0.000001000.00000 148 D71 0.01817 -0.01817 0.000001000.00000 149 D72 0.00309 -0.00309 0.000001000.00000 150 D73 0.01121 -0.01121 0.000001000.00000 151 D74 -0.00024 0.00024 0.000001000.00000 152 D75 0.04224 -0.04224 0.000001000.00000 153 D76 0.04991 -0.04991 0.000001000.00000 154 D77 -0.03377 0.03377 0.000001000.00000 155 D78 0.00870 -0.00870 0.000001000.00000 156 D79 0.01638 -0.01638 0.000001000.00000 157 D80 -0.07642 0.07642 0.000001000.00000 158 D81 -0.03394 0.03394 0.000001000.00000 159 D82 -0.02627 0.02627 0.000001000.00000 160 D83 0.08737 -0.08737 0.000001000.00000 161 D84 0.12233 -0.12233 0.000001000.00000 162 D85 -0.10005 0.10005 0.000001000.00000 163 D86 -0.11169 0.11169 0.000001000.00000 164 D87 -0.00720 0.00720 0.000001000.00000 165 D88 -0.01884 0.01884 0.000001000.00000 166 D89 -0.01898 0.01898 0.000001000.00000 167 D90 -0.03062 0.03062 0.000001000.00000 168 D91 0.00279 -0.00279 0.000001000.00000 169 D92 0.01295 -0.01295 0.000001000.00000 RFO step: Lambda0=7.236830153D-02 Lambda=-3.96923649D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.04239429 RMS(Int)= 0.00106314 Iteration 2 RMS(Cart)= 0.00126773 RMS(Int)= 0.00033611 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00033611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84197 -0.03605 0.00000 -0.00853 -0.00861 2.83336 R2 2.09221 0.00723 0.00000 0.01776 0.01776 2.10997 R3 2.91446 -0.02346 0.00000 -0.01307 -0.01314 2.90133 R4 3.54975 -0.06984 0.00000 -0.12401 -0.12394 3.42581 R5 2.81926 -0.03270 0.00000 -0.01965 -0.01947 2.79978 R6 2.06708 0.00276 0.00000 0.00075 0.00075 2.06783 R7 2.90671 -0.01379 0.00000 -0.01550 -0.01497 2.89174 R8 4.54833 -0.05951 0.00000 0.19270 0.19262 4.74095 R9 2.53592 0.01051 0.00000 0.00234 0.00245 2.53837 R10 2.05936 0.00407 0.00000 0.00321 0.00321 2.06256 R11 2.05822 0.00378 0.00000 0.00277 0.00277 2.06099 R12 2.07790 0.01528 0.00000 0.00438 0.00389 2.08179 R13 2.08328 0.01222 0.00000 0.00893 0.00893 2.09221 R14 2.92546 -0.00959 0.00000 -0.00654 -0.00602 2.91944 R15 7.84395 -0.01650 0.00000 0.14674 0.14666 7.99062 R16 2.08150 0.01164 0.00000 0.00734 0.00734 2.08884 R17 2.08468 0.01046 0.00000 0.00782 0.00782 2.09250 R18 2.83755 -0.01305 0.00000 -0.02103 -0.02096 2.81659 R19 2.64654 -0.00203 0.00000 0.00822 0.00808 2.65462 R20 2.27633 0.03510 0.00000 0.00728 0.00728 2.28360 R21 2.90317 -0.02528 0.00000 0.00287 0.00242 2.90559 R22 2.07433 0.01366 0.00000 0.00301 0.00309 2.07742 R23 2.86907 -0.00843 0.00000 -0.00249 -0.00246 2.86661 R24 2.07746 0.00229 0.00000 0.00648 0.00648 2.08395 R25 2.63128 -0.00382 0.00000 -0.00025 -0.00041 2.63086 R26 2.27634 0.03288 0.00000 0.00732 0.00732 2.28367 A1 1.95999 -0.00108 0.00000 -0.01046 -0.01008 1.94991 A2 1.89451 0.01152 0.00000 0.01297 0.01165 1.90615 A3 2.07917 -0.01804 0.00000 0.01413 0.01418 2.09335 A4 1.91451 0.00001 0.00000 -0.01298 -0.01259 1.90192 A5 1.57235 0.01153 0.00000 -0.01588 -0.01630 1.55605 A6 2.01869 -0.00353 0.00000 0.00275 0.00324 2.02193 A7 2.00789 0.00309 0.00000 0.02088 0.02050 2.02839 A8 1.89881 0.00656 0.00000 0.00308 0.00176 1.90057 A9 1.74491 -0.00924 0.00000 -0.04316 -0.04278 1.70213 A10 1.97187 0.00412 0.00000 0.02219 0.02235 1.99422 A11 2.05274 -0.00690 0.00000 0.00865 0.00852 2.06125 A12 1.75930 0.00151 0.00000 -0.02266 -0.02282 1.73648 A13 2.00914 0.00212 0.00000 0.00605 0.00646 2.01560 A14 2.11008 -0.00430 0.00000 -0.00575 -0.00597 2.10411 A15 2.16387 0.00218 0.00000 -0.00037 -0.00059 2.16328 A16 2.01296 -0.00213 0.00000 0.00983 0.01002 2.02298 A17 2.10572 -0.00307 0.00000 -0.00891 -0.00901 2.09672 A18 2.16432 0.00517 0.00000 -0.00095 -0.00105 2.16327 A19 1.93688 0.00391 0.00000 0.01447 0.01424 1.95113 A20 1.90039 0.00018 0.00000 0.00184 0.00200 1.90239 A21 1.91967 -0.00095 0.00000 0.00467 0.00488 1.92455 A22 1.85131 -0.00100 0.00000 -0.00509 -0.00513 1.84619 A23 1.92312 -0.00177 0.00000 -0.01211 -0.01198 1.91114 A24 1.93145 -0.00031 0.00000 -0.00395 -0.00434 1.92710 A25 1.20378 -0.00974 0.00000 -0.03880 -0.03947 1.16430 A26 1.93170 0.00228 0.00000 0.01220 0.01185 1.94354 A27 1.89186 -0.00417 0.00000 -0.00031 -0.00042 1.89144 A28 1.91481 0.00231 0.00000 -0.00412 -0.00378 1.91104 A29 1.92973 0.00008 0.00000 -0.00149 -0.00154 1.92819 A30 1.92853 -0.00239 0.00000 -0.01033 -0.01009 1.91844 A31 1.86573 0.00185 0.00000 0.00385 0.00378 1.86951 A32 1.91216 0.00193 0.00000 -0.00354 -0.00348 1.90868 A33 2.28543 0.01254 0.00000 0.02098 0.02089 2.30632 A34 2.08517 -0.01452 0.00000 -0.01785 -0.01794 2.06724 A35 1.95260 -0.00716 0.00000 0.00207 0.00286 1.95545 A36 1.98320 -0.00953 0.00000 -0.02537 -0.02635 1.95685 A37 1.76804 0.00335 0.00000 -0.02696 -0.02683 1.74121 A38 1.84503 0.00684 0.00000 0.01297 0.01285 1.85788 A39 1.92895 0.00559 0.00000 0.03130 0.03125 1.96020 A40 1.98895 0.00051 0.00000 0.00659 0.00552 1.99448 A41 1.62242 0.01942 0.00000 0.00545 0.00526 1.62767 A42 2.14382 -0.01292 0.00000 0.01662 0.01691 2.16073 A43 1.99404 -0.00900 0.00000 -0.01785 -0.01801 1.97603 A44 1.80658 -0.00409 0.00000 -0.01233 -0.01230 1.79428 A45 1.95876 -0.00153 0.00000 -0.00808 -0.00791 1.95085 A46 1.90358 0.01037 0.00000 0.01191 0.01172 1.91530 A47 1.92774 0.00756 0.00000 0.00727 0.00724 1.93498 A48 2.26317 0.00762 0.00000 0.00728 0.00719 2.27036 A49 2.09214 -0.01523 0.00000 -0.01488 -0.01495 2.07718 A50 1.93281 -0.01229 0.00000 -0.00503 -0.00521 1.92760 A51 0.57673 -0.00849 0.00000 0.02615 0.02657 0.60331 D1 3.08575 -0.00202 0.00000 -0.04447 -0.04475 3.04100 D2 -0.03611 0.00013 0.00000 -0.04306 -0.04311 -0.07923 D3 0.96603 -0.00923 0.00000 -0.03030 -0.03036 0.93567 D4 -2.15584 -0.00709 0.00000 -0.02889 -0.02872 -2.18456 D5 -1.39410 0.00194 0.00000 -0.06385 -0.06455 -1.45866 D6 1.76722 0.00408 0.00000 -0.06244 -0.06292 1.70431 D7 -0.89861 0.00794 0.00000 0.05785 0.05801 -0.84060 D8 1.22044 0.00676 0.00000 0.06337 0.06324 1.28368 D9 -3.03129 0.00789 0.00000 0.06554 0.06544 -2.96584 D10 -3.04601 0.00184 0.00000 0.07063 0.07099 -2.97502 D11 -0.92696 0.00066 0.00000 0.07616 0.07621 -0.85074 D12 1.10450 0.00179 0.00000 0.07832 0.07842 1.18292 D13 1.49169 -0.01038 0.00000 0.09555 0.09589 1.58758 D14 -2.67244 -0.01156 0.00000 0.10108 0.10112 -2.57132 D15 -0.64098 -0.01043 0.00000 0.10324 0.10332 -0.53766 D16 1.09762 -0.00094 0.00000 0.02155 0.02164 1.11926 D17 2.98542 0.00415 0.00000 0.01472 0.01485 3.00026 D18 -0.92738 -0.00693 0.00000 0.03277 0.03275 -0.89464 D19 3.11872 0.00005 0.00000 0.00323 0.00329 3.12201 D20 -1.27667 0.00514 0.00000 -0.00360 -0.00351 -1.28017 D21 1.09372 -0.00595 0.00000 0.01445 0.01439 1.10811 D22 -1.20970 0.00535 0.00000 -0.01909 -0.01869 -1.22839 D23 0.67810 0.01044 0.00000 -0.02592 -0.02549 0.65262 D24 3.04849 -0.00065 0.00000 -0.00787 -0.00759 3.04090 D25 3.07584 -0.00657 0.00000 -0.03138 -0.03145 3.04439 D26 -0.08029 -0.00674 0.00000 -0.03703 -0.03725 -0.11754 D27 -0.97519 0.00712 0.00000 0.01803 0.01827 -0.95693 D28 2.15187 0.00695 0.00000 0.01238 0.01246 2.16433 D29 0.85950 0.00687 0.00000 -0.02312 -0.02274 0.83676 D30 -2.29663 0.00670 0.00000 -0.02877 -0.02854 -2.32517 D31 3.07583 -0.00642 0.00000 0.01051 0.01044 3.08627 D32 -1.17593 -0.00529 0.00000 0.01371 0.01364 -1.16229 D33 0.94324 -0.00615 0.00000 0.01292 0.01261 0.95584 D34 -0.95500 0.00634 0.00000 0.05834 0.05831 -0.89669 D35 1.07642 0.00747 0.00000 0.06154 0.06151 1.13793 D36 -3.08760 0.00660 0.00000 0.06075 0.06048 -3.02712 D37 1.25110 0.00121 0.00000 0.06594 0.06549 1.31660 D38 -3.00066 0.00234 0.00000 0.06914 0.06869 -2.93196 D39 -0.88149 0.00148 0.00000 0.06835 0.06766 -0.81383 D40 -3.01348 -0.00362 0.00000 -0.00234 -0.00264 -3.01612 D41 -0.92578 -0.00672 0.00000 -0.00196 -0.00253 -0.92831 D42 1.21477 -0.00887 0.00000 -0.02458 -0.02515 1.18962 D43 1.08378 0.00355 0.00000 -0.00094 -0.00099 1.08279 D44 -3.11171 0.00045 0.00000 -0.00056 -0.00088 -3.11259 D45 -0.97115 -0.00169 0.00000 -0.02318 -0.02350 -0.99465 D46 -1.06737 0.00114 0.00000 -0.01693 -0.01690 -1.08426 D47 1.02032 -0.00196 0.00000 -0.01655 -0.01678 1.00354 D48 -3.12230 -0.00410 0.00000 -0.03917 -0.03940 3.12148 D49 -0.00718 0.00225 0.00000 -0.00664 -0.00666 -0.01384 D50 3.11393 -0.00008 0.00000 -0.00820 -0.00846 3.10548 D51 -3.13373 0.00248 0.00000 -0.00074 -0.00058 -3.13432 D52 -0.01262 0.00015 0.00000 -0.00230 -0.00239 -0.01500 D53 -0.61870 0.00400 0.00000 -0.04922 -0.04921 -0.66791 D54 -2.68013 0.00230 0.00000 -0.05612 -0.05616 -2.73629 D55 1.51189 0.00422 0.00000 -0.04183 -0.04169 1.47019 D56 -0.02338 -0.00302 0.00000 -0.04435 -0.04478 -0.06816 D57 -2.11994 0.00066 0.00000 -0.05095 -0.05102 -2.17096 D58 2.10124 -0.00019 0.00000 -0.04832 -0.04847 2.05277 D59 -2.16412 -0.00612 0.00000 -0.05758 -0.05791 -2.22203 D60 2.02251 -0.00243 0.00000 -0.06418 -0.06415 1.95836 D61 -0.03949 -0.00328 0.00000 -0.06155 -0.06160 -0.10109 D62 2.07712 -0.00362 0.00000 -0.04155 -0.04191 2.03520 D63 -0.01944 0.00007 0.00000 -0.04815 -0.04815 -0.06759 D64 -2.08144 -0.00079 0.00000 -0.04552 -0.04560 -2.12704 D65 -1.64504 0.00376 0.00000 -0.04549 -0.04551 -1.69055 D66 2.18585 -0.00884 0.00000 -0.00708 -0.00777 2.17808 D67 0.01869 0.00273 0.00000 0.01432 0.01449 0.03319 D68 -2.14133 -0.00555 0.00000 -0.02042 -0.02055 -2.16188 D69 -0.92369 -0.00679 0.00000 0.00940 0.00894 -0.91475 D70 -3.09084 0.00478 0.00000 0.03081 0.03121 -3.05963 D71 1.03232 -0.00350 0.00000 -0.00394 -0.00384 1.02849 D72 -0.00149 -0.00199 0.00000 -0.00205 -0.00220 -0.00369 D73 3.11229 -0.00323 0.00000 -0.01556 -0.01551 3.09678 D74 0.00359 -0.00032 0.00000 0.00083 0.00081 0.00440 D75 -2.17465 0.00785 0.00000 -0.01564 -0.01584 -2.19049 D76 2.05847 -0.00128 0.00000 -0.01860 -0.01880 2.03967 D77 2.15143 -0.01040 0.00000 -0.00317 -0.00302 2.14841 D78 -0.02680 -0.00222 0.00000 -0.01963 -0.01968 -0.04648 D79 -2.07687 -0.01136 0.00000 -0.02260 -0.02264 -2.09950 D80 -2.01001 0.00165 0.00000 0.04893 0.04935 -1.96066 D81 2.09494 0.00982 0.00000 0.03246 0.03270 2.12764 D82 0.04488 0.00069 0.00000 0.02950 0.02974 0.07462 D83 -1.60835 0.01069 0.00000 -0.05963 -0.05822 -1.66656 D84 2.60026 -0.00243 0.00000 -0.10306 -0.10225 2.49801 D85 -1.76334 -0.01513 0.00000 0.01489 0.01502 -1.74833 D86 1.39683 -0.01126 0.00000 0.03661 0.03684 1.43367 D87 0.02740 0.00122 0.00000 0.01938 0.01925 0.04665 D88 -3.09561 0.00510 0.00000 0.04111 0.04108 -3.05453 D89 2.11568 0.00217 0.00000 0.00906 0.00897 2.12465 D90 -1.00733 0.00604 0.00000 0.03078 0.03080 -0.97654 D91 -0.01702 0.00048 0.00000 -0.01157 -0.01150 -0.02852 D92 3.10808 -0.00271 0.00000 -0.03061 -0.03036 3.07773 Item Value Threshold Converged? Maximum Force 0.069838 0.000450 NO RMS Force 0.011425 0.000300 NO Maximum Displacement 0.164360 0.001800 NO RMS Displacement 0.042474 0.001200 NO Predicted change in Energy=-3.852409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032107 -1.190800 -0.080732 2 6 0 -1.296469 1.427832 0.064529 3 6 0 -2.379681 0.722635 -0.659647 4 6 0 -2.254662 -0.613012 -0.728474 5 1 0 -1.049177 -2.307196 -0.087832 6 1 0 -1.335538 2.521248 0.047248 7 1 0 -3.219512 1.278660 -1.080132 8 1 0 -2.987095 -1.269802 -1.199258 9 6 0 -1.162759 0.825512 1.464875 10 1 0 -0.330772 1.278522 2.027175 11 1 0 -2.077818 1.054412 2.044575 12 6 0 -0.951405 -0.702071 1.372481 13 1 0 -1.719311 -1.235074 1.962447 14 1 0 0.033718 -0.973100 1.799323 15 6 0 1.942142 0.661296 -0.431138 16 6 0 0.640529 0.296662 -1.059118 17 6 0 0.536868 -1.235751 -0.987790 18 6 0 1.861150 -1.633627 -0.364017 19 8 0 2.616980 -0.508768 -0.045252 20 1 0 0.535655 0.710068 -2.072334 21 1 0 0.446831 -1.686786 -1.990078 22 8 0 2.449778 1.728429 -0.178483 23 8 0 2.326774 -2.729876 -0.159513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.635948 0.000000 3 C 2.410877 1.481581 0.000000 4 C 1.499349 2.389986 1.343249 0.000000 5 H 1.116549 3.746305 3.358138 2.175747 0.000000 6 H 3.726626 1.094250 2.196576 3.357099 4.838814 7 H 3.446995 2.242898 1.091461 2.152446 4.307363 8 H 2.253734 3.425288 2.151728 1.090627 2.463124 9 C 2.543911 1.530241 2.450526 2.841194 3.498236 10 H 3.321550 2.192452 3.424333 3.856534 4.224539 11 H 3.263651 2.161142 2.741171 3.240583 4.111650 12 C 1.535316 2.523152 2.863443 2.473948 2.172210 13 H 2.156105 3.297265 3.338276 2.813293 2.408769 14 H 2.172092 3.247058 3.840123 3.428718 2.552220 15 C 3.521250 3.364798 4.328295 4.396070 4.228214 16 C 2.442845 2.508802 3.076150 3.052697 3.252472 17 C 1.812859 3.400467 3.528344 2.871879 2.115054 18 C 2.940627 4.418908 4.860455 4.256101 2.999996 19 O 3.712447 4.367786 5.182707 4.920422 4.083731 20 H 3.168226 2.904831 3.239603 3.367843 3.943833 21 H 2.465535 4.118416 3.945190 3.169021 2.498296 22 O 4.544774 3.766136 4.956492 5.283615 5.342019 23 O 3.695544 5.519477 5.858386 5.078817 3.403063 6 7 8 9 10 6 H 0.000000 7 H 2.522769 0.000000 8 H 4.318966 2.561809 0.000000 9 C 2.216989 3.303428 3.849174 0.000000 10 H 2.544412 4.242662 4.894883 1.101636 0.000000 11 H 2.586871 3.334299 4.092824 1.107150 1.761448 12 C 3.506221 3.883673 3.328692 1.544900 2.176364 13 H 4.233818 4.222173 3.406590 2.191652 2.872350 14 H 4.141871 4.893382 4.266712 2.185959 2.292285 15 C 3.798876 5.238797 5.349441 3.641736 3.404469 16 C 3.174534 3.983048 3.953871 3.146755 3.381224 17 C 4.323453 4.521192 3.530466 3.626720 4.020495 18 C 5.258416 5.899777 4.933100 4.305373 4.359235 19 O 4.981160 6.191164 5.772050 4.283364 4.022262 20 H 3.357732 3.925435 4.134236 3.925529 4.228452 21 H 5.003507 4.802493 3.548396 4.564988 5.053319 22 O 3.874033 5.758134 6.292134 4.070173 3.577541 23 O 6.405434 6.904867 5.608038 5.239872 5.283125 11 12 13 14 15 11 H 0.000000 12 C 2.192202 0.000000 13 H 2.318839 1.105365 0.000000 14 H 2.937607 1.107302 1.779986 0.000000 15 C 4.737486 3.672114 4.767778 3.359805 0.000000 16 C 4.194818 3.073172 4.128548 3.186094 1.490474 17 C 4.612664 2.840888 3.714060 2.844318 2.425581 18 C 5.342504 3.434194 4.288471 2.907894 2.297333 19 O 5.371409 3.844568 4.833404 3.208006 1.404765 20 H 4.888533 4.009018 5.014768 4.251437 2.161968 21 H 5.492398 3.772469 4.529753 3.878088 3.190570 22 O 5.088753 4.458796 5.545019 4.128840 1.208429 23 O 6.211222 4.147946 4.807074 3.490187 3.423707 16 17 18 19 20 16 C 0.000000 17 C 1.537571 0.000000 18 C 2.387279 1.516945 0.000000 19 O 2.362837 2.396612 1.392192 0.000000 20 H 1.099322 2.227655 3.188760 3.150640 0.000000 21 H 2.199607 1.102778 2.155736 3.143187 2.399909 22 O 2.469586 3.619470 3.418234 2.247389 2.878818 23 O 3.579476 2.474311 1.208466 2.242900 4.324373 21 22 23 21 H 0.000000 22 O 4.354005 0.000000 23 O 2.823684 4.460042 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 -0.957802 -1.279986 0.002306 2 6 0 -1.944228 1.162907 -0.084058 3 6 0 -2.715316 0.143301 -0.832997 4 6 0 -2.222095 -1.105178 -0.784495 5 1 0 -0.666786 -2.354895 0.083319 6 1 0 -2.280228 2.198694 -0.191905 7 1 0 -3.629933 0.417191 -1.361909 8 1 0 -2.695908 -1.966003 -1.257728 9 6 0 -1.788749 0.700108 1.366211 10 1 0 -1.172750 1.398646 1.954592 11 1 0 -2.783929 0.694273 1.851353 12 6 0 -1.157910 -0.709332 1.413513 13 1 0 -1.804078 -1.403334 1.981546 14 1 0 -0.183230 -0.668992 1.937431 15 6 0 1.412797 1.310663 -0.258464 16 6 0 0.329798 0.561329 -0.956409 17 6 0 0.644539 -0.932220 -0.771010 18 6 0 1.959076 -0.907385 -0.014373 19 8 0 2.341667 0.400175 0.272174 20 1 0 0.215680 0.872439 -2.004597 21 1 0 0.780975 -1.444648 -1.737924 22 8 0 1.580358 2.489589 -0.052655 23 8 0 2.685416 -1.815840 0.313542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839887 0.6963631 0.5612727 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.4571755209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.004716 0.000420 -0.008099 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = 0.306349446321E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.92D-01 Max=7.25D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.62D-02 Max=5.67D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.67D-02 Max=1.98D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.53D-03 Max=3.32D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=7.25D-04 Max=5.47D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.34D-04 Max=1.15D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.24D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=3.96D-06 Max=3.56D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=6.63D-07 Max=6.34D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.11D-07 Max=7.92D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.54D-08 Max=9.80D-08 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 112.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.024170329 -0.049688526 -0.007949732 2 6 -0.013187359 -0.046612012 0.008695631 3 6 0.032368007 0.018254612 0.007866513 4 6 0.036164873 -0.009645834 0.000467787 5 1 -0.011323911 -0.004734650 0.004705782 6 1 0.016999135 0.002451811 -0.009970345 7 1 -0.000164197 0.004120826 -0.003116925 8 1 0.000534328 -0.004334317 -0.002179983 9 6 0.015823637 -0.014679083 -0.033332315 10 1 0.011043379 0.005863454 0.002490796 11 1 -0.010160435 0.001636378 0.001866380 12 6 0.009327725 0.021357279 -0.027278526 13 1 -0.008089001 -0.003389383 0.003564190 14 1 0.008112340 -0.000798847 0.002253803 15 6 -0.043104370 -0.021918924 -0.005105467 16 6 -0.005798466 -0.004309477 -0.000110711 17 6 -0.046926824 0.091162563 0.026644328 18 6 -0.039138711 0.019398016 0.002959759 19 8 0.011955036 -0.003375772 0.004168459 20 1 -0.012013838 0.007194322 0.005282228 21 1 -0.012710108 -0.007998632 0.003531554 22 8 0.019884817 0.019775048 0.007816882 23 8 0.016233614 -0.019728850 0.006729912 ------------------------------------------------------------------- Cartesian Forces: Max 0.091162563 RMS 0.020862916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066339694 RMS 0.010454405 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02028 -0.01383 -0.00337 0.00150 0.00595 Eigenvalues --- 0.00733 0.00863 0.01057 0.01193 0.01396 Eigenvalues --- 0.01850 0.02067 0.02359 0.02503 0.02919 Eigenvalues --- 0.03037 0.03174 0.03408 0.03457 0.03567 Eigenvalues --- 0.03806 0.03986 0.04279 0.04613 0.04898 Eigenvalues --- 0.05074 0.05396 0.06171 0.06589 0.07391 Eigenvalues --- 0.08445 0.08587 0.10332 0.10557 0.11041 Eigenvalues --- 0.13130 0.14011 0.15994 0.16330 0.19062 Eigenvalues --- 0.24005 0.27784 0.29528 0.30073 0.31497 Eigenvalues --- 0.31764 0.33031 0.33887 0.33977 0.34217 Eigenvalues --- 0.36057 0.36254 0.36919 0.37554 0.38119 Eigenvalues --- 0.38772 0.39273 0.40452 0.44312 0.57135 Eigenvalues --- 0.68827 1.23813 1.246391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R15 R4 D15 D14 1 0.67295 0.24531 0.23805 0.19637 0.19636 D13 D84 D5 D6 D54 1 0.18972 -0.13583 -0.12688 -0.12583 -0.11740 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01114 -0.01114 -0.06892 -0.02028 2 R2 -0.01403 0.01403 -0.02158 -0.01383 3 R3 0.02034 -0.02034 -0.00067 -0.00337 4 R4 -0.23805 0.23805 0.00042 0.00150 5 R5 0.02774 -0.02774 -0.00083 0.00595 6 R6 -0.00080 0.00080 -0.00464 0.00733 7 R7 0.01763 -0.01763 0.00359 0.00863 8 R8 -0.67295 0.67295 0.00006 0.01057 9 R9 -0.00479 0.00479 -0.00352 0.01193 10 R10 -0.00294 0.00294 -0.00437 0.01396 11 R11 -0.00244 0.00244 0.00511 0.01850 12 R12 0.01452 -0.01452 0.01452 0.02067 13 R13 -0.00803 0.00803 -0.00532 0.02359 14 R14 0.00767 -0.00767 -0.00682 0.02503 15 R15 -0.24531 0.24531 -0.00038 0.02919 16 R16 -0.00677 0.00677 0.00155 0.03037 17 R17 -0.00680 0.00680 -0.00222 0.03174 18 R18 0.01869 -0.01869 -0.00642 0.03408 19 R19 -0.01186 0.01186 -0.00622 0.03457 20 R20 -0.00641 0.00641 -0.01053 0.03567 21 R21 0.01046 -0.01046 -0.00160 0.03806 22 R22 0.00605 -0.00605 0.00705 0.03986 23 R23 0.00538 -0.00538 -0.00504 0.04279 24 R24 -0.00465 0.00465 -0.00894 0.04613 25 R25 -0.00287 0.00287 -0.00625 0.04898 26 R26 -0.00644 0.00644 0.00063 0.05074 27 A1 -0.00694 0.00694 -0.00186 0.05396 28 A2 0.00380 -0.00380 -0.00730 0.06171 29 A3 -0.08494 0.08494 -0.01861 0.06589 30 A4 0.00015 -0.00015 0.00047 0.07391 31 A5 0.11270 -0.11270 -0.00619 0.08445 32 A6 0.00005 -0.00005 0.00646 0.08587 33 A7 -0.02149 0.02149 -0.00008 0.10332 34 A8 0.00714 -0.00714 -0.00145 0.10557 35 A9 0.04106 -0.04106 -0.00263 0.11041 36 A10 -0.03075 0.03075 -0.00279 0.13130 37 A11 -0.04852 0.04852 0.00507 0.14011 38 A12 0.07472 -0.07472 0.01465 0.15994 39 A13 -0.01296 0.01296 -0.00015 0.16330 40 A14 0.00792 -0.00792 0.00111 0.19062 41 A15 0.00510 -0.00510 0.00627 0.24005 42 A16 -0.02103 0.02103 -0.00064 0.27784 43 A17 0.01307 -0.01307 -0.00581 0.29528 44 A18 0.00798 -0.00798 -0.01188 0.30073 45 A19 -0.00235 0.00235 0.00009 0.31497 46 A20 -0.00621 0.00621 0.00376 0.31764 47 A21 -0.01413 0.01413 -0.00466 0.33031 48 A22 0.00259 -0.00259 -0.00767 0.33887 49 A23 0.01395 -0.01395 0.00543 0.33977 50 A24 0.00698 -0.00698 -0.00129 0.34217 51 A25 -0.00262 0.00262 -0.00076 0.36057 52 A26 -0.01989 0.01989 0.00924 0.36254 53 A27 0.00551 -0.00551 0.00766 0.36919 54 A28 0.00385 -0.00385 0.00564 0.37554 55 A29 0.00182 -0.00182 0.00674 0.38119 56 A30 0.01360 -0.01360 -0.00249 0.38772 57 A31 -0.00437 0.00437 -0.00494 0.39273 58 A32 0.00480 -0.00480 0.00043 0.40452 59 A33 -0.01906 0.01906 -0.02040 0.44312 60 A34 0.01482 -0.01482 -0.01224 0.57135 61 A35 -0.01989 0.01989 -0.00075 0.68827 62 A36 -0.00454 0.00454 0.00544 1.23813 63 A37 0.08078 -0.08078 0.01608 1.24639 64 A38 -0.01024 0.01024 0.000001000.00000 65 A39 -0.03053 0.03053 0.000001000.00000 66 A40 -0.01373 0.01373 0.000001000.00000 67 A41 0.07967 -0.07967 0.000001000.00000 68 A42 -0.07067 0.07067 0.000001000.00000 69 A43 0.01969 -0.01969 0.000001000.00000 70 A44 0.00206 -0.00206 0.000001000.00000 71 A45 -0.00859 0.00859 0.000001000.00000 72 A46 -0.00540 0.00540 0.000001000.00000 73 A47 0.00036 -0.00036 0.000001000.00000 74 A48 -0.00951 0.00951 0.000001000.00000 75 A49 0.00972 -0.00972 0.000001000.00000 76 A50 0.00374 -0.00374 0.000001000.00000 77 A51 -0.09410 0.09410 0.000001000.00000 78 D1 0.03355 -0.03355 0.000001000.00000 79 D2 0.03250 -0.03250 0.000001000.00000 80 D3 0.03526 -0.03526 0.000001000.00000 81 D4 0.03422 -0.03422 0.000001000.00000 82 D5 0.12688 -0.12688 0.000001000.00000 83 D6 0.12583 -0.12583 0.000001000.00000 84 D7 -0.06178 0.06178 0.000001000.00000 85 D8 -0.06842 0.06842 0.000001000.00000 86 D9 -0.06843 0.06843 0.000001000.00000 87 D10 -0.05572 0.05572 0.000001000.00000 88 D11 -0.06236 0.06236 0.000001000.00000 89 D12 -0.06237 0.06237 0.000001000.00000 90 D13 -0.18972 0.18972 0.000001000.00000 91 D14 -0.19636 0.19636 0.000001000.00000 92 D15 -0.19637 0.19637 0.000001000.00000 93 D16 -0.04917 0.04917 0.000001000.00000 94 D17 -0.00856 0.00856 0.000001000.00000 95 D18 -0.08478 0.08478 0.000001000.00000 96 D19 -0.00783 0.00783 0.000001000.00000 97 D20 0.03279 -0.03279 0.000001000.00000 98 D21 -0.04344 0.04344 0.000001000.00000 99 D22 0.05010 -0.05010 0.000001000.00000 100 D23 0.09071 -0.09071 0.000001000.00000 101 D24 0.01449 -0.01449 0.000001000.00000 102 D25 0.02449 -0.02449 0.000001000.00000 103 D26 0.02749 -0.02749 0.000001000.00000 104 D27 -0.03118 0.03118 0.000001000.00000 105 D28 -0.02819 0.02819 0.000001000.00000 106 D29 0.06655 -0.06655 0.000001000.00000 107 D30 0.06955 -0.06955 0.000001000.00000 108 D31 0.00828 -0.00828 0.000001000.00000 109 D32 0.00624 -0.00624 0.000001000.00000 110 D33 0.00201 -0.00201 0.000001000.00000 111 D34 -0.04171 0.04171 0.000001000.00000 112 D35 -0.04375 0.04375 0.000001000.00000 113 D36 -0.04798 0.04798 0.000001000.00000 114 D37 -0.06654 0.06654 0.000001000.00000 115 D38 -0.06859 0.06859 0.000001000.00000 116 D39 -0.07282 0.07282 0.000001000.00000 117 D40 0.00250 -0.00250 0.000001000.00000 118 D41 -0.02770 0.02770 0.000001000.00000 119 D42 0.00112 -0.00112 0.000001000.00000 120 D43 0.02490 -0.02490 0.000001000.00000 121 D44 -0.00529 0.00529 0.000001000.00000 122 D45 0.02353 -0.02353 0.000001000.00000 123 D46 0.03454 -0.03454 0.000001000.00000 124 D47 0.00434 -0.00434 0.000001000.00000 125 D48 0.03317 -0.03317 0.000001000.00000 126 D49 0.00963 -0.00963 0.000001000.00000 127 D50 0.01077 -0.01077 0.000001000.00000 128 D51 0.00650 -0.00650 0.000001000.00000 129 D52 0.00764 -0.00764 0.000001000.00000 130 D53 0.11023 -0.11023 0.000001000.00000 131 D54 0.11740 -0.11740 0.000001000.00000 132 D55 0.10046 -0.10046 0.000001000.00000 133 D56 0.03723 -0.03723 0.000001000.00000 134 D57 0.04225 -0.04225 0.000001000.00000 135 D58 0.03814 -0.03814 0.000001000.00000 136 D59 0.04019 -0.04019 0.000001000.00000 137 D60 0.04520 -0.04520 0.000001000.00000 138 D61 0.04109 -0.04109 0.000001000.00000 139 D62 0.02483 -0.02483 0.000001000.00000 140 D63 0.02984 -0.02984 0.000001000.00000 141 D64 0.02573 -0.02573 0.000001000.00000 142 D65 0.09287 -0.09287 0.000001000.00000 143 D66 -0.03558 0.03558 0.000001000.00000 144 D67 -0.01086 0.01086 0.000001000.00000 145 D68 0.03401 -0.03401 0.000001000.00000 146 D69 -0.05046 0.05046 0.000001000.00000 147 D70 -0.02573 0.02573 0.000001000.00000 148 D71 0.01914 -0.01914 0.000001000.00000 149 D72 0.00372 -0.00372 0.000001000.00000 150 D73 0.01522 -0.01522 0.000001000.00000 151 D74 -0.00083 0.00083 0.000001000.00000 152 D75 0.04745 -0.04745 0.000001000.00000 153 D76 0.05661 -0.05661 0.000001000.00000 154 D77 -0.03522 0.03522 0.000001000.00000 155 D78 0.01306 -0.01306 0.000001000.00000 156 D79 0.02222 -0.02222 0.000001000.00000 157 D80 -0.09133 0.09133 0.000001000.00000 158 D81 -0.04305 0.04305 0.000001000.00000 159 D82 -0.03389 0.03389 0.000001000.00000 160 D83 0.08804 -0.08804 0.000001000.00000 161 D84 0.13583 -0.13583 0.000001000.00000 162 D85 -0.08608 0.08608 0.000001000.00000 163 D86 -0.10338 0.10338 0.000001000.00000 164 D87 -0.01115 0.01115 0.000001000.00000 165 D88 -0.02845 0.02845 0.000001000.00000 166 D89 -0.02246 0.02246 0.000001000.00000 167 D90 -0.03976 0.03976 0.000001000.00000 168 D91 0.00507 -0.00507 0.000001000.00000 169 D92 0.01973 -0.01973 0.000001000.00000 RFO step: Lambda0=5.951962857D-02 Lambda=-3.89364775D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.04694047 RMS(Int)= 0.00141311 Iteration 2 RMS(Cart)= 0.00168501 RMS(Int)= 0.00039633 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00039633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83336 -0.03199 0.00000 -0.00774 -0.00799 2.82537 R2 2.10997 0.00488 0.00000 0.02035 0.02035 2.13033 R3 2.90133 -0.01815 0.00000 -0.01380 -0.01379 2.88754 R4 3.42581 -0.06634 0.00000 -0.14453 -0.14449 3.28131 R5 2.79978 -0.02909 0.00000 -0.01826 -0.01809 2.78170 R6 2.06783 0.00200 0.00000 0.00031 0.00031 2.06814 R7 2.89174 -0.01207 0.00000 -0.01531 -0.01446 2.87728 R8 4.74095 -0.05355 0.00000 0.15855 0.15872 4.89967 R9 2.53837 0.01150 0.00000 0.00192 0.00183 2.54021 R10 2.06256 0.00343 0.00000 0.00341 0.00341 2.06598 R11 2.06099 0.00319 0.00000 0.00295 0.00295 2.06393 R12 2.08179 0.01495 0.00000 0.00459 0.00432 2.08611 R13 2.09221 0.00971 0.00000 0.00951 0.00951 2.10172 R14 2.91944 -0.00663 0.00000 -0.00685 -0.00632 2.91312 R15 7.99062 -0.01537 0.00000 0.15330 0.15287 8.14348 R16 2.08884 0.00916 0.00000 0.00752 0.00752 2.09636 R17 2.09250 0.00828 0.00000 0.00879 0.00879 2.10129 R18 2.81659 -0.01180 0.00000 -0.02275 -0.02266 2.79393 R19 2.65462 -0.00224 0.00000 0.00899 0.00879 2.66341 R20 2.28360 0.02745 0.00000 0.00773 0.00773 2.29133 R21 2.90559 -0.02466 0.00000 0.00603 0.00582 2.91141 R22 2.07742 0.01010 0.00000 0.00170 0.00211 2.07953 R23 2.86661 -0.00705 0.00000 -0.00306 -0.00301 2.86360 R24 2.08395 0.00110 0.00000 0.00841 0.00841 2.09236 R25 2.63086 -0.00459 0.00000 0.00039 0.00017 2.63103 R26 2.28367 0.02529 0.00000 0.00775 0.00775 2.29142 A1 1.94991 -0.00193 0.00000 -0.01211 -0.01179 1.93812 A2 1.90615 0.01146 0.00000 0.01733 0.01598 1.92214 A3 2.09335 -0.01815 0.00000 0.00612 0.00625 2.09960 A4 1.90192 -0.00051 0.00000 -0.01388 -0.01343 1.88848 A5 1.55605 0.01296 0.00000 -0.00096 -0.00147 1.55458 A6 2.02193 -0.00293 0.00000 -0.00522 -0.00428 2.01765 A7 2.02839 0.00241 0.00000 0.02455 0.02376 2.05215 A8 1.90057 0.00747 0.00000 -0.00126 -0.00243 1.89814 A9 1.70213 -0.00912 0.00000 -0.04366 -0.04329 1.65884 A10 1.99422 0.00298 0.00000 0.02646 0.02663 2.02085 A11 2.06125 -0.00634 0.00000 -0.00433 -0.00440 2.05686 A12 1.73648 0.00141 0.00000 -0.01628 -0.01655 1.71993 A13 2.01560 0.00176 0.00000 0.00696 0.00725 2.02285 A14 2.10411 -0.00332 0.00000 -0.00686 -0.00702 2.09709 A15 2.16328 0.00156 0.00000 -0.00025 -0.00041 2.16287 A16 2.02298 -0.00222 0.00000 0.01079 0.01070 2.03368 A17 2.09672 -0.00220 0.00000 -0.01002 -0.00997 2.08675 A18 2.16327 0.00438 0.00000 -0.00075 -0.00071 2.16256 A19 1.95113 0.00317 0.00000 0.01634 0.01634 1.96747 A20 1.90239 -0.00051 0.00000 0.00490 0.00523 1.90762 A21 1.92455 -0.00047 0.00000 0.00490 0.00457 1.92912 A22 1.84619 -0.00079 0.00000 -0.00598 -0.00630 1.83989 A23 1.91114 -0.00104 0.00000 -0.01441 -0.01403 1.89712 A24 1.92710 -0.00039 0.00000 -0.00626 -0.00655 1.92055 A25 1.16430 -0.00821 0.00000 -0.05361 -0.05417 1.11013 A26 1.94354 0.00082 0.00000 0.01224 0.01122 1.95477 A27 1.89144 -0.00292 0.00000 0.00096 0.00090 1.89234 A28 1.91104 0.00216 0.00000 -0.00447 -0.00380 1.90724 A29 1.92819 0.00005 0.00000 0.00051 0.00073 1.92891 A30 1.91844 -0.00135 0.00000 -0.01364 -0.01330 1.90513 A31 1.86951 0.00126 0.00000 0.00424 0.00408 1.87358 A32 1.90868 0.00155 0.00000 -0.00414 -0.00404 1.90464 A33 2.30632 0.01018 0.00000 0.02253 0.02239 2.32872 A34 2.06724 -0.01181 0.00000 -0.01919 -0.01932 2.04792 A35 1.95545 -0.00674 0.00000 0.00310 0.00388 1.95933 A36 1.95685 -0.00985 0.00000 -0.03073 -0.03180 1.92505 A37 1.74121 0.00402 0.00000 -0.03138 -0.03120 1.71001 A38 1.85788 0.00633 0.00000 0.01368 0.01347 1.87135 A39 1.96020 0.00490 0.00000 0.03974 0.03965 1.99985 A40 1.99448 0.00038 0.00000 0.00332 0.00179 1.99627 A41 1.62767 0.01980 0.00000 0.01307 0.01292 1.64059 A42 2.16073 -0.01348 0.00000 0.01731 0.01759 2.17832 A43 1.97603 -0.00767 0.00000 -0.02219 -0.02225 1.95378 A44 1.79428 -0.00359 0.00000 -0.01364 -0.01371 1.78057 A45 1.95085 -0.00165 0.00000 -0.00840 -0.00817 1.94268 A46 1.91530 0.00937 0.00000 0.01115 0.01095 1.92625 A47 1.93498 0.00652 0.00000 0.00749 0.00750 1.94247 A48 2.27036 0.00545 0.00000 0.00793 0.00778 2.27814 A49 2.07718 -0.01209 0.00000 -0.01631 -0.01645 2.06073 A50 1.92760 -0.01092 0.00000 -0.00481 -0.00501 1.92258 A51 0.60331 -0.00790 0.00000 0.02849 0.02914 0.63244 D1 3.04100 -0.00324 0.00000 -0.05186 -0.05219 2.98881 D2 -0.07923 -0.00117 0.00000 -0.05307 -0.05316 -0.13239 D3 0.93567 -0.00904 0.00000 -0.03831 -0.03839 0.89728 D4 -2.18456 -0.00697 0.00000 -0.03952 -0.03936 -2.22391 D5 -1.45866 0.00227 0.00000 -0.05801 -0.05875 -1.51740 D6 1.70431 0.00434 0.00000 -0.05921 -0.05972 1.64459 D7 -0.84060 0.00764 0.00000 0.07832 0.07837 -0.76224 D8 1.28368 0.00628 0.00000 0.08733 0.08707 1.37075 D9 -2.96584 0.00733 0.00000 0.09048 0.09036 -2.87548 D10 -2.97502 0.00315 0.00000 0.09110 0.09143 -2.88359 D11 -0.85074 0.00179 0.00000 0.10011 0.10014 -0.75060 D12 1.18292 0.00284 0.00000 0.10325 0.10343 1.28635 D13 1.58758 -0.01074 0.00000 0.10196 0.10213 1.68971 D14 -2.57132 -0.01210 0.00000 0.11097 0.11083 -2.46049 D15 -0.53766 -0.01105 0.00000 0.11412 0.11412 -0.42354 D16 1.11926 -0.00165 0.00000 0.01686 0.01683 1.13609 D17 3.00026 0.00451 0.00000 0.01420 0.01430 3.01456 D18 -0.89464 -0.00769 0.00000 0.02563 0.02553 -0.86911 D19 3.12201 -0.00031 0.00000 0.00349 0.00351 3.12552 D20 -1.28017 0.00584 0.00000 0.00082 0.00098 -1.27919 D21 1.10811 -0.00635 0.00000 0.01225 0.01221 1.12032 D22 -1.22839 0.00526 0.00000 -0.01349 -0.01299 -1.24138 D23 0.65262 0.01142 0.00000 -0.01615 -0.01552 0.63709 D24 3.04090 -0.00078 0.00000 -0.00472 -0.00430 3.03660 D25 3.04439 -0.00618 0.00000 -0.03944 -0.03966 3.00473 D26 -0.11754 -0.00635 0.00000 -0.04725 -0.04761 -0.16515 D27 -0.95693 0.00722 0.00000 0.01839 0.01861 -0.93832 D28 2.16433 0.00705 0.00000 0.01058 0.01067 2.17499 D29 0.83676 0.00685 0.00000 -0.01606 -0.01566 0.82109 D30 -2.32517 0.00668 0.00000 -0.02388 -0.02361 -2.34878 D31 3.08627 -0.00612 0.00000 0.02199 0.02197 3.10824 D32 -1.16229 -0.00555 0.00000 0.02725 0.02724 -1.13505 D33 0.95584 -0.00664 0.00000 0.02574 0.02538 0.98123 D34 -0.89669 0.00661 0.00000 0.07791 0.07788 -0.81882 D35 1.13793 0.00719 0.00000 0.08317 0.08314 1.22107 D36 -3.02712 0.00609 0.00000 0.08166 0.08129 -2.94583 D37 1.31660 0.00144 0.00000 0.07584 0.07542 1.39201 D38 -2.93196 0.00201 0.00000 0.08111 0.08068 -2.85128 D39 -0.81383 0.00091 0.00000 0.07959 0.07883 -0.73501 D40 -3.01612 -0.00358 0.00000 -0.00533 -0.00559 -3.02171 D41 -0.92831 -0.00702 0.00000 -0.00699 -0.00768 -0.93599 D42 1.18962 -0.00866 0.00000 -0.03514 -0.03560 1.15402 D43 1.08279 0.00361 0.00000 -0.00123 -0.00142 1.08137 D44 -3.11259 0.00018 0.00000 -0.00289 -0.00351 -3.11610 D45 -0.99465 -0.00147 0.00000 -0.03104 -0.03143 -1.02608 D46 -1.08426 0.00234 0.00000 -0.01993 -0.02009 -1.10435 D47 1.00354 -0.00109 0.00000 -0.02160 -0.02218 0.98136 D48 3.12148 -0.00274 0.00000 -0.04975 -0.05010 3.07138 D49 -0.01384 0.00185 0.00000 -0.00720 -0.00725 -0.02109 D50 3.10548 -0.00040 0.00000 -0.00606 -0.00635 3.09912 D51 -3.13432 0.00209 0.00000 0.00099 0.00111 -3.13321 D52 -0.01500 -0.00016 0.00000 0.00213 0.00201 -0.01300 D53 -0.66791 0.00329 0.00000 -0.04570 -0.04559 -0.71350 D54 -2.73629 0.00268 0.00000 -0.05677 -0.05690 -2.79319 D55 1.47019 0.00411 0.00000 -0.03854 -0.03869 1.43150 D56 -0.06816 -0.00221 0.00000 -0.06762 -0.06815 -0.13632 D57 -2.17096 0.00090 0.00000 -0.07729 -0.07733 -2.24829 D58 2.05277 0.00015 0.00000 -0.07441 -0.07463 1.97815 D59 -2.22203 -0.00518 0.00000 -0.08170 -0.08222 -2.30425 D60 1.95836 -0.00207 0.00000 -0.09137 -0.09139 1.86697 D61 -0.10109 -0.00282 0.00000 -0.08850 -0.08869 -0.18978 D62 2.03520 -0.00339 0.00000 -0.06237 -0.06292 1.97228 D63 -0.06759 -0.00028 0.00000 -0.07205 -0.07210 -0.13969 D64 -2.12704 -0.00104 0.00000 -0.06917 -0.06940 -2.19644 D65 -1.69055 0.00451 0.00000 -0.05362 -0.05386 -1.74441 D66 2.17808 -0.00952 0.00000 -0.01109 -0.01193 2.16614 D67 0.03319 0.00258 0.00000 0.01593 0.01614 0.04932 D68 -2.16188 -0.00568 0.00000 -0.02431 -0.02450 -2.18638 D69 -0.91475 -0.00725 0.00000 0.01009 0.00954 -0.90520 D70 -3.05963 0.00485 0.00000 0.03711 0.03762 -3.02202 D71 1.02849 -0.00341 0.00000 -0.00313 -0.00302 1.02546 D72 -0.00369 -0.00166 0.00000 0.00003 -0.00016 -0.00386 D73 3.09678 -0.00293 0.00000 -0.01656 -0.01646 3.08032 D74 0.00440 -0.00068 0.00000 0.00125 0.00127 0.00567 D75 -2.19049 0.00798 0.00000 -0.01796 -0.01807 -2.20855 D76 2.03967 -0.00020 0.00000 -0.01935 -0.01944 2.02024 D77 2.14841 -0.01082 0.00000 -0.00453 -0.00447 2.14394 D78 -0.04648 -0.00217 0.00000 -0.02374 -0.02380 -0.07028 D79 -2.09950 -0.01035 0.00000 -0.02513 -0.02518 -2.12468 D80 -1.96066 0.00048 0.00000 0.05903 0.05919 -1.90147 D81 2.12764 0.00914 0.00000 0.03982 0.03986 2.16750 D82 0.07462 0.00096 0.00000 0.03843 0.03849 0.11310 D83 -1.66656 0.00964 0.00000 -0.06649 -0.06496 -1.73152 D84 2.49801 -0.00290 0.00000 -0.11817 -0.11725 2.38077 D85 -1.74833 -0.01581 0.00000 0.01161 0.01167 -1.73665 D86 1.43367 -0.01213 0.00000 0.03885 0.03907 1.47274 D87 0.04665 0.00136 0.00000 0.02472 0.02457 0.07122 D88 -3.05453 0.00504 0.00000 0.05197 0.05196 -3.00257 D89 2.12465 0.00183 0.00000 0.01280 0.01270 2.13735 D90 -0.97654 0.00551 0.00000 0.04005 0.04010 -0.93644 D91 -0.02852 0.00022 0.00000 -0.01665 -0.01658 -0.04510 D92 3.07773 -0.00260 0.00000 -0.03993 -0.03963 3.03810 Item Value Threshold Converged? Maximum Force 0.066340 0.000450 NO RMS Force 0.010454 0.000300 NO Maximum Displacement 0.217143 0.001800 NO RMS Displacement 0.046957 0.001200 NO Predicted change in Energy=-5.543153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998163 -1.162612 -0.093119 2 6 0 -1.339578 1.463730 0.093726 3 6 0 -2.374705 0.739681 -0.661972 4 6 0 -2.215083 -0.592238 -0.748229 5 1 0 -1.035104 -2.289267 -0.081473 6 1 0 -1.368078 2.557549 0.071726 7 1 0 -3.222484 1.281544 -1.089628 8 1 0 -2.923347 -1.259911 -1.243655 9 6 0 -1.208558 0.832177 1.472950 10 1 0 -0.422243 1.305965 2.086039 11 1 0 -2.154785 0.982919 2.037642 12 6 0 -0.900211 -0.673305 1.351121 13 1 0 -1.604404 -1.265816 1.970548 14 1 0 0.124643 -0.868168 1.736021 15 6 0 1.952101 0.634067 -0.444274 16 6 0 0.656640 0.280603 -1.062948 17 6 0 0.504099 -1.248992 -0.959618 18 6 0 1.830749 -1.658102 -0.352234 19 8 0 2.609746 -0.546265 -0.043308 20 1 0 0.507589 0.684550 -2.075657 21 1 0 0.379498 -1.709310 -1.958886 22 8 0 2.488159 1.688358 -0.177212 23 8 0 2.307636 -2.757746 -0.168705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.655022 0.000000 3 C 2.416026 1.472010 0.000000 4 C 1.495122 2.387970 1.344220 0.000000 5 H 1.127321 3.769401 3.362445 2.171825 0.000000 6 H 3.742139 1.094411 2.203691 3.363168 4.860654 7 H 3.451743 2.231335 1.093267 2.154638 4.307168 8 H 2.244890 3.422737 2.153539 1.092186 2.444525 9 C 2.544803 1.522591 2.434410 2.824127 3.491379 10 H 3.342796 2.199024 3.418239 3.853639 4.242570 11 H 3.237471 2.162071 2.719457 3.200911 4.056049 12 C 1.528020 2.518135 2.867614 2.478454 2.163759 13 H 2.153347 3.323103 3.397874 2.866773 2.362698 14 H 2.166367 3.206060 3.818677 3.423734 2.582212 15 C 3.472092 3.436995 4.333567 4.354496 4.195342 16 C 2.400377 2.592792 3.092020 3.017896 3.229477 17 C 1.736397 3.444929 3.511542 2.805346 2.054862 18 C 2.883643 4.471654 4.850892 4.202576 2.946998 19 O 3.660515 4.433510 5.184704 4.876269 4.040351 20 H 3.099960 2.953874 3.210789 3.287126 3.898750 21 H 2.382838 4.151701 3.907068 3.073336 2.421183 22 O 4.504391 3.843883 4.978196 5.258105 5.314513 23 O 3.671304 5.584971 5.865120 5.047798 3.376536 6 7 8 9 10 6 H 0.000000 7 H 2.532934 0.000000 8 H 4.326902 2.563630 0.000000 9 C 2.228404 3.290082 3.833703 0.000000 10 H 2.553141 4.234007 4.891432 1.103922 0.000000 11 H 2.638786 3.317977 4.048195 1.112181 1.763067 12 C 3.506304 3.895079 3.342162 1.541557 2.164733 13 H 4.275453 4.297895 3.474298 2.192230 2.832826 14 H 4.090676 4.879427 4.280441 2.176650 2.269019 15 C 3.871644 5.254716 5.291139 3.701994 3.534323 16 C 3.251376 4.006270 3.901557 3.195931 3.483027 17 C 4.365601 4.506432 3.439212 3.630682 4.081904 18 C 5.308856 5.892405 4.853310 4.332456 4.450488 19 O 5.046779 6.200852 5.706596 4.333427 4.142201 20 H 3.411379 3.904113 4.030443 3.944562 4.309346 21 H 5.038203 4.761837 3.409149 4.556159 5.108434 22 O 3.960812 5.797366 6.254117 4.137850 3.706612 23 O 6.466919 6.909862 5.546369 5.286417 5.389792 11 12 13 14 15 11 H 0.000000 12 C 2.188229 0.000000 13 H 2.316081 1.109345 0.000000 14 H 2.951828 1.111956 1.789618 0.000000 15 C 4.811249 3.615017 4.699963 3.217142 0.000000 16 C 4.243939 3.026789 4.087277 3.071957 1.478483 17 C 4.586356 2.764601 3.609978 2.748724 2.430679 18 C 5.345183 3.365915 4.165271 2.809912 2.297224 19 O 5.419365 3.778937 4.725720 3.073332 1.409416 20 H 4.908817 3.945691 4.963488 4.133578 2.179581 21 H 5.444532 3.696905 4.424139 3.798001 3.202896 22 O 5.192317 4.403897 5.485352 3.972718 1.212522 23 O 6.226857 4.116436 4.701735 3.458894 3.421512 16 17 18 19 20 16 C 0.000000 17 C 1.540651 0.000000 18 C 2.375337 1.515351 0.000000 19 O 2.353295 2.401499 1.392283 0.000000 20 H 1.100440 2.232518 3.195146 3.172445 0.000000 21 H 2.199834 1.107228 2.165660 3.161663 2.400126 22 O 2.474018 3.629969 3.414911 2.241931 2.921367 23 O 3.571698 2.480852 1.212568 2.235541 4.327359 21 22 23 21 H 0.000000 22 O 4.377780 0.000000 23 O 2.832257 4.449776 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 -0.906961 -1.259903 0.004073 2 6 0 -2.026202 1.146504 -0.071091 3 6 0 -2.721299 0.097323 -0.834555 4 6 0 -2.167375 -1.126614 -0.789011 5 1 0 -0.610139 -2.341905 0.113712 6 1 0 -2.374480 2.176834 -0.192990 7 1 0 -3.644928 0.329426 -1.371463 8 1 0 -2.594187 -2.006967 -1.274479 9 6 0 -1.850869 0.672139 1.365056 10 1 0 -1.304164 1.399087 1.990599 11 1 0 -2.850176 0.564841 1.841312 12 6 0 -1.100811 -0.674133 1.401979 13 1 0 -1.655800 -1.411703 2.017304 14 1 0 -0.107293 -0.525340 1.878665 15 6 0 1.399855 1.319069 -0.283893 16 6 0 0.334334 0.552234 -0.963996 17 6 0 0.631400 -0.942202 -0.735918 18 6 0 1.953107 -0.891929 0.003575 19 8 0 2.334196 0.420540 0.269376 20 1 0 0.173049 0.827705 -2.017121 21 1 0 0.747523 -1.480495 -1.696496 22 8 0 1.571238 2.500705 -0.072765 23 8 0 2.713256 -1.782046 0.320096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948991 0.6949930 0.5617668 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.9904419298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.004386 -0.000041 -0.007114 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = 0.252013404751E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.11D-01 Max=8.04D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.17D-02 Max=6.36D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.91D-02 Max=2.20D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.94D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=7.91D-04 Max=6.70D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.44D-04 Max=1.15D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.53D-05 Max=3.32D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=4.55D-06 Max=4.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=7.55D-07 Max=7.95D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.21D-07 Max=7.93D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.67D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 116.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.027655106 -0.060609794 -0.008746473 2 6 -0.015421289 -0.043873279 0.009461096 3 6 0.027449354 0.019636422 0.006582485 4 6 0.032068197 -0.010408858 -0.000562980 5 1 -0.014174430 -0.001864650 0.006080883 6 1 0.015811589 0.001454812 -0.008615784 7 1 0.000358849 0.003223350 -0.003634093 8 1 0.000551044 -0.003221966 -0.002128946 9 6 0.017279608 -0.011532645 -0.026741805 10 1 0.009542086 0.007191050 0.001732067 11 1 -0.008246688 0.001360173 -0.000290153 12 6 0.007071924 0.018735123 -0.019926387 13 1 -0.005742038 -0.002211462 0.003122175 14 1 0.005859820 -0.000767044 0.001407790 15 6 -0.034654206 -0.016041447 -0.001180780 16 6 -0.005643663 -0.004830985 -0.006998931 17 6 -0.045204828 0.095935383 0.020185337 18 6 -0.029807892 0.011501840 0.005251497 19 8 0.008033859 -0.003515784 0.002810123 20 1 -0.009729220 0.007140813 0.007684229 21 1 -0.009056782 -0.007139003 0.004443949 22 8 0.015186427 0.013592700 0.004917128 23 8 0.010813173 -0.013754750 0.005147573 ------------------------------------------------------------------- Cartesian Forces: Max 0.095935383 RMS 0.019934411 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060171496 RMS 0.009358966 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.03306 0.00118 0.00199 0.00402 0.00595 Eigenvalues --- 0.00726 0.01031 0.01165 0.01240 0.01429 Eigenvalues --- 0.01804 0.02083 0.02380 0.02500 0.02947 Eigenvalues --- 0.03064 0.03167 0.03409 0.03428 0.03595 Eigenvalues --- 0.03856 0.04045 0.04223 0.04674 0.04967 Eigenvalues --- 0.05079 0.05894 0.06327 0.07449 0.07713 Eigenvalues --- 0.08649 0.09184 0.10385 0.10698 0.11292 Eigenvalues --- 0.13401 0.14067 0.15949 0.16652 0.19388 Eigenvalues --- 0.24515 0.28459 0.29687 0.30201 0.31556 Eigenvalues --- 0.32135 0.33007 0.33581 0.33817 0.34324 Eigenvalues --- 0.35761 0.36139 0.36717 0.37332 0.38106 Eigenvalues --- 0.38956 0.39484 0.40567 0.45390 0.57198 Eigenvalues --- 0.68335 1.21744 1.227301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R15 D53 D13 1 0.79058 0.24520 0.16699 -0.12859 0.11301 D5 A12 D6 D28 D27 1 -0.10788 -0.10637 -0.10558 0.10474 0.10203 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01260 -0.03559 -0.05057 -0.03306 2 R2 -0.01735 -0.00867 -0.00504 0.00118 3 R3 0.02431 -0.00705 0.00688 0.00199 4 R4 -0.19027 0.24520 -0.02113 0.00402 5 R5 0.03048 -0.06462 0.00786 0.00595 6 R6 -0.00073 0.00247 -0.01069 0.00726 7 R7 0.01658 -0.03014 -0.01182 0.01031 8 R8 -0.64912 0.79058 0.00771 0.01165 9 R9 -0.00533 0.02904 -0.01388 0.01240 10 R10 -0.00342 0.00341 -0.00873 0.01429 11 R11 -0.00288 0.00374 0.01696 0.01804 12 R12 0.01525 -0.00441 0.02548 0.02083 13 R13 -0.00946 0.00449 -0.02759 0.02380 14 R14 0.00784 0.00049 -0.01226 0.02500 15 R15 -0.23935 0.16699 0.00282 0.02947 16 R16 -0.00780 0.00213 -0.00204 0.03064 17 R17 -0.00821 0.00027 -0.00040 0.03167 18 R18 0.02237 -0.01563 -0.01412 0.03409 19 R19 -0.01342 0.01539 -0.00543 0.03428 20 R20 -0.00753 0.00154 -0.02314 0.03595 21 R21 0.01166 -0.08641 0.00327 0.03856 22 R22 0.00673 -0.01635 -0.02051 0.04045 23 R23 0.00592 0.00544 -0.01407 0.04223 24 R24 -0.00611 -0.00670 0.01719 0.04674 25 R25 -0.00327 -0.00604 0.01742 0.04967 26 R26 -0.00756 0.00089 0.00405 0.05079 27 A1 -0.00622 0.01884 -0.01000 0.05894 28 A2 0.00230 0.00759 -0.01904 0.06327 29 A3 -0.07989 0.03061 -0.02671 0.07449 30 A4 0.00037 0.01869 0.02447 0.07713 31 A5 0.09894 -0.09210 -0.01853 0.08649 32 A6 0.00930 0.00059 -0.00500 0.09184 33 A7 -0.02550 0.02385 0.00351 0.10385 34 A8 0.01170 0.04925 -0.00329 0.10698 35 A9 0.04311 -0.07334 -0.01091 0.11292 36 A10 -0.03653 0.00951 0.00872 0.13401 37 A11 -0.04000 0.06782 0.00878 0.14067 38 A12 0.07551 -0.10637 0.02472 0.15949 39 A13 -0.01534 0.02059 0.00406 0.16652 40 A14 0.00963 0.00426 -0.00523 0.19388 41 A15 0.00586 -0.02477 0.01317 0.24515 42 A16 -0.02426 0.03383 0.00295 0.28459 43 A17 0.01536 -0.00452 -0.01001 0.29687 44 A18 0.00892 -0.02935 -0.02005 0.30201 45 A19 -0.00424 -0.01779 0.00286 0.31556 46 A20 -0.00858 -0.02867 0.00705 0.32135 47 A21 -0.01615 0.03280 0.00358 0.33007 48 A22 0.00387 0.01148 0.00149 0.33581 49 A23 0.01653 0.00799 0.00167 0.33817 50 A24 0.01008 -0.00710 -0.01682 0.34324 51 A25 0.01050 0.06301 -0.00227 0.35761 52 A26 -0.02060 0.02040 0.01509 0.36139 53 A27 0.00597 -0.00063 0.01101 0.36717 54 A28 0.00296 -0.00974 0.00890 0.37332 55 A29 0.00088 -0.02234 0.01499 0.38106 56 A30 0.01615 0.01061 -0.00029 0.38956 57 A31 -0.00482 0.00084 -0.00223 0.39484 58 A32 0.00618 -0.00812 0.00077 0.40567 59 A33 -0.02262 0.01247 -0.03684 0.45390 60 A34 0.01747 -0.00526 -0.02330 0.57198 61 A35 -0.02679 0.00992 0.00089 0.68335 62 A36 0.00947 -0.03789 0.01024 1.21744 63 A37 0.08443 -0.05385 0.02017 1.22730 64 A38 -0.01309 0.01730 0.000001000.00000 65 A39 -0.03694 0.01087 0.000001000.00000 66 A40 -0.01086 0.04630 0.000001000.00000 67 A41 0.06373 -0.01701 0.000001000.00000 68 A42 -0.07153 -0.01101 0.000001000.00000 69 A43 0.03344 -0.03324 0.000001000.00000 70 A44 0.00408 0.01209 0.000001000.00000 71 A45 -0.00942 0.03221 0.000001000.00000 72 A46 -0.00709 0.02510 0.000001000.00000 73 A47 -0.00028 -0.00953 0.000001000.00000 74 A48 -0.01060 -0.00218 0.000001000.00000 75 A49 0.01208 0.01185 0.000001000.00000 76 A50 0.00453 -0.01123 0.000001000.00000 77 A51 -0.09629 0.09382 0.000001000.00000 78 D1 0.04248 -0.01967 0.000001000.00000 79 D2 0.04093 -0.01736 0.000001000.00000 80 D3 0.04451 -0.06010 0.000001000.00000 81 D4 0.04296 -0.05780 0.000001000.00000 82 D5 0.12252 -0.10788 0.000001000.00000 83 D6 0.12097 -0.10558 0.000001000.00000 84 D7 -0.08142 0.05419 0.000001000.00000 85 D8 -0.08957 0.03887 0.000001000.00000 86 D9 -0.09036 0.03417 0.000001000.00000 87 D10 -0.07543 0.01461 0.000001000.00000 88 D11 -0.08358 -0.00071 0.000001000.00000 89 D12 -0.08437 -0.00541 0.000001000.00000 90 D13 -0.19594 0.11301 0.000001000.00000 91 D14 -0.20409 0.09770 0.000001000.00000 92 D15 -0.20488 0.09300 0.000001000.00000 93 D16 -0.04517 0.03704 0.000001000.00000 94 D17 -0.01321 0.03617 0.000001000.00000 95 D18 -0.07391 0.01817 0.000001000.00000 96 D19 -0.00932 0.00851 0.000001000.00000 97 D20 0.02264 0.00764 0.000001000.00000 98 D21 -0.03806 -0.01036 0.000001000.00000 99 D22 0.04235 -0.01684 0.000001000.00000 100 D23 0.07431 -0.01772 0.000001000.00000 101 D24 0.01361 -0.03571 0.000001000.00000 102 D25 0.03069 0.01250 0.000001000.00000 103 D26 0.03624 0.01521 0.000001000.00000 104 D27 -0.03646 0.10203 0.000001000.00000 105 D28 -0.03091 0.10474 0.000001000.00000 106 D29 0.06157 -0.03047 0.000001000.00000 107 D30 0.06712 -0.02776 0.000001000.00000 108 D31 0.00284 -0.07955 0.000001000.00000 109 D32 -0.00047 -0.09461 0.000001000.00000 110 D33 -0.00380 -0.10120 0.000001000.00000 111 D34 -0.05787 0.01503 0.000001000.00000 112 D35 -0.06118 -0.00003 0.000001000.00000 113 D36 -0.06452 -0.00662 0.000001000.00000 114 D37 -0.07344 0.02822 0.000001000.00000 115 D38 -0.07675 0.01316 0.000001000.00000 116 D39 -0.08009 0.00657 0.000001000.00000 117 D40 0.00371 0.00854 0.000001000.00000 118 D41 -0.02400 0.01118 0.000001000.00000 119 D42 0.01000 0.02209 0.000001000.00000 120 D43 0.02363 -0.00126 0.000001000.00000 121 D44 -0.00408 0.00138 0.000001000.00000 122 D45 0.02992 0.01229 0.000001000.00000 123 D46 0.03511 0.02906 0.000001000.00000 124 D47 0.00740 0.03170 0.000001000.00000 125 D48 0.04140 0.04262 0.000001000.00000 126 D49 0.01080 -0.02631 0.000001000.00000 127 D50 0.01248 -0.02836 0.000001000.00000 128 D51 0.00496 -0.02970 0.000001000.00000 129 D52 0.00665 -0.03175 0.000001000.00000 130 D53 0.11252 -0.12859 0.000001000.00000 131 D54 0.12283 -0.09123 0.000001000.00000 132 D55 0.10091 -0.09297 0.000001000.00000 133 D56 0.05641 0.03423 0.000001000.00000 134 D57 0.06220 0.03673 0.000001000.00000 135 D58 0.05776 0.04246 0.000001000.00000 136 D59 0.06118 0.02937 0.000001000.00000 137 D60 0.06696 0.03186 0.000001000.00000 138 D61 0.06252 0.03760 0.000001000.00000 139 D62 0.04182 0.01503 0.000001000.00000 140 D63 0.04760 0.01753 0.000001000.00000 141 D64 0.04316 0.02326 0.000001000.00000 142 D65 0.09260 0.00984 0.000001000.00000 143 D66 -0.02674 -0.02393 0.000001000.00000 144 D67 -0.01338 0.00550 0.000001000.00000 145 D68 0.03967 -0.07863 0.000001000.00000 146 D69 -0.04659 -0.00682 0.000001000.00000 147 D70 -0.03323 0.02262 0.000001000.00000 148 D71 0.01983 -0.06152 0.000001000.00000 149 D72 0.00366 -0.01116 0.000001000.00000 150 D73 0.01812 -0.02430 0.000001000.00000 151 D74 -0.00167 -0.01234 0.000001000.00000 152 D75 0.05227 0.00167 0.000001000.00000 153 D76 0.06245 -0.04852 0.000001000.00000 154 D77 -0.03711 -0.01204 0.000001000.00000 155 D78 0.01683 0.00197 0.000001000.00000 156 D79 0.02701 -0.04822 0.000001000.00000 157 D80 -0.10515 0.05140 0.000001000.00000 158 D81 -0.05122 0.06541 0.000001000.00000 159 D82 -0.04104 0.01523 0.000001000.00000 160 D83 0.08674 0.00381 0.000001000.00000 161 D84 0.14627 -0.06976 0.000001000.00000 162 D85 -0.07164 0.00711 0.000001000.00000 163 D86 -0.09437 0.00406 0.000001000.00000 164 D87 -0.01476 -0.00961 0.000001000.00000 165 D88 -0.03749 -0.01266 0.000001000.00000 166 D89 -0.02659 0.04518 0.000001000.00000 167 D90 -0.04932 0.04213 0.000001000.00000 168 D91 0.00765 0.01454 0.000001000.00000 169 D92 0.02632 0.01669 0.000001000.00000 RFO step: Lambda0=3.667155518D-02 Lambda=-7.64234514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.03979917 RMS(Int)= 0.00166588 Iteration 2 RMS(Cart)= 0.00231943 RMS(Int)= 0.00055562 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00055562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82537 -0.02723 0.00000 -0.02959 -0.02940 2.79597 R2 2.13033 0.00239 0.00000 0.00614 0.00614 2.13647 R3 2.88754 -0.01206 0.00000 -0.00936 -0.00948 2.87806 R4 3.28131 -0.06017 0.00000 -0.08567 -0.08504 3.19627 R5 2.78170 -0.02472 0.00000 -0.04619 -0.04589 2.73580 R6 2.06814 0.00122 0.00000 0.00290 0.00290 2.07104 R7 2.87728 -0.01024 0.00000 -0.02566 -0.02576 2.85152 R8 4.89967 -0.04713 0.00000 0.21754 0.21643 5.11610 R9 2.54021 0.01233 0.00000 0.01823 0.01875 2.55896 R10 2.06598 0.00274 0.00000 0.00482 0.00482 2.07080 R11 2.06393 0.00258 0.00000 0.00413 0.00413 2.06806 R12 2.08611 0.01426 0.00000 0.01232 0.01222 2.09833 R13 2.10172 0.00705 0.00000 0.00961 0.00961 2.11133 R14 2.91312 -0.00385 0.00000 -0.00615 -0.00603 2.90709 R15 8.14348 -0.01370 0.00000 0.02964 0.03005 8.17353 R16 2.09636 0.00657 0.00000 0.00753 0.00753 2.10389 R17 2.10129 0.00602 0.00000 0.00613 0.00613 2.10742 R18 2.79393 -0.00999 0.00000 -0.01923 -0.01889 2.77504 R19 2.66341 -0.00240 0.00000 0.01193 0.01225 2.67566 R20 2.29133 0.01962 0.00000 0.00713 0.00713 2.29847 R21 2.91141 -0.02318 0.00000 -0.05158 -0.05209 2.85931 R22 2.07953 0.00628 0.00000 -0.00238 -0.00269 2.07684 R23 2.86360 -0.00548 0.00000 0.00130 0.00088 2.86448 R24 2.09236 -0.00002 0.00000 0.00291 0.00291 2.09526 R25 2.63103 -0.00532 0.00000 -0.00354 -0.00367 2.62736 R26 2.29142 0.01751 0.00000 0.00655 0.00655 2.29797 A1 1.93812 -0.00275 0.00000 0.00011 0.00052 1.93864 A2 1.92214 0.01107 0.00000 0.02432 0.02287 1.94501 A3 2.09960 -0.01809 0.00000 -0.03776 -0.03714 2.06246 A4 1.88848 -0.00089 0.00000 0.00115 0.00136 1.88984 A5 1.55458 0.01442 0.00000 0.01897 0.01872 1.57331 A6 2.01765 -0.00232 0.00000 -0.00469 -0.00421 2.01344 A7 2.05215 0.00149 0.00000 0.02093 0.01963 2.07178 A8 1.89814 0.00830 0.00000 0.04474 0.04243 1.94056 A9 1.65884 -0.00865 0.00000 -0.05788 -0.05687 1.60197 A10 2.02085 0.00155 0.00000 0.00967 0.00837 2.02922 A11 2.05686 -0.00577 0.00000 0.00453 0.00476 2.06162 A12 1.71993 0.00162 0.00000 -0.04033 -0.03971 1.68022 A13 2.02285 0.00117 0.00000 0.01567 0.01509 2.03794 A14 2.09709 -0.00218 0.00000 -0.00137 -0.00109 2.09600 A15 2.16287 0.00100 0.00000 -0.01421 -0.01392 2.14895 A16 2.03368 -0.00227 0.00000 0.01309 0.01241 2.04609 A17 2.08675 -0.00126 0.00000 -0.00164 -0.00130 2.08545 A18 2.16256 0.00350 0.00000 -0.01144 -0.01110 2.15146 A19 1.96747 0.00228 0.00000 -0.00264 -0.00275 1.96472 A20 1.90762 -0.00125 0.00000 -0.01598 -0.01587 1.89175 A21 1.92912 0.00007 0.00000 0.01815 0.01789 1.94701 A22 1.83989 -0.00037 0.00000 0.00212 0.00218 1.84207 A23 1.89712 -0.00039 0.00000 0.00352 0.00352 1.90064 A24 1.92055 -0.00039 0.00000 -0.00621 -0.00613 1.91442 A25 1.11013 -0.00648 0.00000 0.01518 0.01499 1.12512 A26 1.95477 -0.00070 0.00000 0.01148 0.01058 1.96534 A27 1.89234 -0.00141 0.00000 -0.00225 -0.00196 1.89038 A28 1.90724 0.00185 0.00000 -0.00227 -0.00203 1.90521 A29 1.92891 -0.00003 0.00000 -0.01238 -0.01222 1.91670 A30 1.90513 -0.00027 0.00000 0.00344 0.00379 1.90892 A31 1.87358 0.00065 0.00000 0.00160 0.00147 1.87505 A32 1.90464 0.00126 0.00000 -0.00418 -0.00375 1.90089 A33 2.32872 0.00753 0.00000 0.01958 0.01932 2.34804 A34 2.04792 -0.00889 0.00000 -0.01624 -0.01649 2.03143 A35 1.95933 -0.00622 0.00000 -0.01116 -0.01087 1.94847 A36 1.92505 -0.00967 0.00000 -0.05556 -0.05626 1.86879 A37 1.71001 0.00456 0.00000 -0.00839 -0.00751 1.70249 A38 1.87135 0.00543 0.00000 0.01476 0.01371 1.88506 A39 1.99985 0.00420 0.00000 0.02234 0.02125 2.02110 A40 1.99627 0.00019 0.00000 0.03083 0.03000 2.02627 A41 1.64059 0.01961 0.00000 0.05767 0.05856 1.69915 A42 2.17832 -0.01397 0.00000 -0.05323 -0.05430 2.12402 A43 1.95378 -0.00572 0.00000 -0.02558 -0.02684 1.92694 A44 1.78057 -0.00293 0.00000 0.00185 0.00312 1.78369 A45 1.94268 -0.00170 0.00000 0.01104 0.01109 1.95376 A46 1.92625 0.00792 0.00000 0.02561 0.02415 1.95041 A47 1.94247 0.00539 0.00000 -0.00131 -0.00203 1.94044 A48 2.27814 0.00316 0.00000 0.00566 0.00600 2.28413 A49 2.06073 -0.00871 0.00000 -0.00455 -0.00418 2.05656 A50 1.92258 -0.00931 0.00000 -0.01157 -0.01158 1.91101 A51 0.63244 -0.00713 0.00000 0.02181 0.02188 0.65432 D1 2.98881 -0.00425 0.00000 -0.03375 -0.03401 2.95480 D2 -0.13239 -0.00237 0.00000 -0.03425 -0.03443 -0.16681 D3 0.89728 -0.00861 0.00000 -0.05116 -0.05135 0.84593 D4 -2.22391 -0.00673 0.00000 -0.05166 -0.05177 -2.27568 D5 -1.51740 0.00284 0.00000 -0.02909 -0.02919 -1.54659 D6 1.64459 0.00472 0.00000 -0.02959 -0.02960 1.61498 D7 -0.76224 0.00708 0.00000 0.04675 0.04702 -0.71521 D8 1.37075 0.00562 0.00000 0.03707 0.03713 1.40787 D9 -2.87548 0.00662 0.00000 0.03648 0.03667 -2.83881 D10 -2.88359 0.00426 0.00000 0.03103 0.03118 -2.85241 D11 -0.75060 0.00279 0.00000 0.02135 0.02128 -0.72932 D12 1.28635 0.00380 0.00000 0.02076 0.02083 1.30718 D13 1.68971 -0.01134 0.00000 0.00993 0.01008 1.69979 D14 -2.46049 -0.01280 0.00000 0.00025 0.00018 -2.46031 D15 -0.42354 -0.01179 0.00000 -0.00033 -0.00027 -0.42381 D16 1.13609 -0.00214 0.00000 0.00037 0.00044 1.13653 D17 3.01456 0.00482 0.00000 0.03038 0.02917 3.04373 D18 -0.86911 -0.00808 0.00000 -0.03261 -0.03194 -0.90105 D19 3.12552 -0.00066 0.00000 0.00335 0.00346 3.12898 D20 -1.27919 0.00630 0.00000 0.03336 0.03219 -1.24700 D21 1.12032 -0.00660 0.00000 -0.02964 -0.02892 1.09140 D22 -1.24138 0.00525 0.00000 0.01346 0.01373 -1.22765 D23 0.63709 0.01220 0.00000 0.04347 0.04246 0.67955 D24 3.03660 -0.00070 0.00000 -0.01953 -0.01865 3.01795 D25 3.00473 -0.00549 0.00000 -0.01018 -0.01078 2.99395 D26 -0.16515 -0.00571 0.00000 -0.00728 -0.00782 -0.17296 D27 -0.93832 0.00706 0.00000 0.07199 0.07301 -0.86531 D28 2.17499 0.00683 0.00000 0.07489 0.07598 2.25097 D29 0.82109 0.00693 0.00000 0.01487 0.01402 0.83512 D30 -2.34878 0.00670 0.00000 0.01778 0.01699 -2.33180 D31 3.10824 -0.00562 0.00000 -0.05273 -0.05377 3.05447 D32 -1.13505 -0.00552 0.00000 -0.06204 -0.06283 -1.19788 D33 0.98123 -0.00677 0.00000 -0.06860 -0.06957 0.91166 D34 -0.81882 0.00656 0.00000 0.03312 0.03299 -0.78582 D35 1.22107 0.00666 0.00000 0.02381 0.02394 1.24501 D36 -2.94583 0.00541 0.00000 0.01724 0.01720 -2.92863 D37 1.39201 0.00142 0.00000 0.01521 0.01538 1.40739 D38 -2.85128 0.00152 0.00000 0.00590 0.00633 -2.84496 D39 -0.73501 0.00027 0.00000 -0.00066 -0.00041 -0.73542 D40 -3.02171 -0.00339 0.00000 0.00876 0.00814 -3.01356 D41 -0.93599 -0.00717 0.00000 -0.01766 -0.01779 -0.95378 D42 1.15402 -0.00825 0.00000 -0.00780 -0.00777 1.14625 D43 1.08137 0.00364 0.00000 0.02177 0.02124 1.10262 D44 -3.11610 -0.00014 0.00000 -0.00466 -0.00469 -3.12078 D45 -1.02608 -0.00123 0.00000 0.00521 0.00533 -1.02075 D46 -1.10435 0.00368 0.00000 0.03742 0.03755 -1.06680 D47 0.98136 -0.00010 0.00000 0.01100 0.01162 0.99299 D48 3.07138 -0.00119 0.00000 0.02086 0.02164 3.09302 D49 -0.02109 0.00131 0.00000 -0.01480 -0.01485 -0.03594 D50 3.09912 -0.00073 0.00000 -0.01414 -0.01427 3.08485 D51 -3.13321 0.00161 0.00000 -0.01809 -0.01816 3.13181 D52 -0.01300 -0.00044 0.00000 -0.01742 -0.01759 -0.03058 D53 -0.71350 0.00293 0.00000 -0.04629 -0.04632 -0.75982 D54 -2.79319 0.00343 0.00000 -0.02675 -0.02696 -2.82015 D55 1.43150 0.00427 0.00000 -0.02237 -0.02271 1.40879 D56 -0.13632 -0.00129 0.00000 0.01444 0.01434 -0.12198 D57 -2.24829 0.00101 0.00000 0.01812 0.01824 -2.23005 D58 1.97815 0.00040 0.00000 0.02139 0.02137 1.99952 D59 -2.30425 -0.00393 0.00000 0.00330 0.00323 -2.30101 D60 1.86697 -0.00164 0.00000 0.00699 0.00713 1.87409 D61 -0.18978 -0.00225 0.00000 0.01025 0.01026 -0.17952 D62 1.97228 -0.00306 0.00000 0.00217 0.00200 1.97428 D63 -0.13969 -0.00077 0.00000 0.00586 0.00589 -0.13380 D64 -2.19644 -0.00138 0.00000 0.00913 0.00902 -2.18742 D65 -1.74441 0.00539 0.00000 0.02336 0.02424 -1.72017 D66 2.16614 -0.00993 0.00000 -0.05562 -0.05608 2.11007 D67 0.04932 0.00225 0.00000 0.01033 0.01073 0.06006 D68 -2.18638 -0.00564 0.00000 -0.05973 -0.05976 -2.24614 D69 -0.90520 -0.00756 0.00000 -0.03930 -0.03972 -0.94492 D70 -3.02202 0.00462 0.00000 0.02665 0.02709 -2.99493 D71 1.02546 -0.00327 0.00000 -0.04340 -0.04340 0.98206 D72 -0.00386 -0.00124 0.00000 -0.00857 -0.00885 -0.01270 D73 3.08032 -0.00250 0.00000 -0.02035 -0.02031 3.06000 D74 0.00567 -0.00112 0.00000 -0.00689 -0.00727 -0.00160 D75 -2.20855 0.00805 0.00000 0.03028 0.02973 -2.17882 D76 2.02024 0.00123 0.00000 -0.00543 -0.00544 2.01480 D77 2.14394 -0.01112 0.00000 -0.04469 -0.04484 2.09910 D78 -0.07028 -0.00194 0.00000 -0.00752 -0.00783 -0.07812 D79 -2.12468 -0.00877 0.00000 -0.04323 -0.04301 -2.16768 D80 -1.90147 -0.00094 0.00000 0.02031 0.02080 -1.88067 D81 2.16750 0.00824 0.00000 0.05747 0.05780 2.22530 D82 0.11310 0.00142 0.00000 0.02176 0.02263 0.13573 D83 -1.73152 0.00850 0.00000 0.01886 0.01874 -1.71278 D84 2.38077 -0.00287 0.00000 -0.04767 -0.04877 2.33199 D85 -1.73665 -0.01601 0.00000 -0.05233 -0.05222 -1.78887 D86 1.47274 -0.01274 0.00000 -0.04826 -0.04833 1.42441 D87 0.07122 0.00140 0.00000 0.00219 0.00224 0.07346 D88 -3.00257 0.00467 0.00000 0.00626 0.00612 -2.99645 D89 2.13735 0.00136 0.00000 0.02728 0.02803 2.16538 D90 -0.93644 0.00463 0.00000 0.03134 0.03191 -0.90453 D91 -0.04510 -0.00001 0.00000 0.00443 0.00463 -0.04047 D92 3.03810 -0.00239 0.00000 0.00135 0.00174 3.03984 Item Value Threshold Converged? Maximum Force 0.060171 0.000450 NO RMS Force 0.009359 0.000300 NO Maximum Displacement 0.178623 0.001800 NO RMS Displacement 0.040348 0.001200 NO Predicted change in Energy=-1.466308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976357 -1.158386 -0.097829 2 6 0 -1.410098 1.479852 0.133681 3 6 0 -2.365727 0.740490 -0.663832 4 6 0 -2.169360 -0.595302 -0.767746 5 1 0 -1.014479 -2.288200 -0.081663 6 1 0 -1.453773 2.574903 0.126325 7 1 0 -3.211459 1.259409 -1.128893 8 1 0 -2.853794 -1.263114 -1.299938 9 6 0 -1.203114 0.828834 1.479150 10 1 0 -0.409521 1.326162 2.075670 11 1 0 -2.141553 0.943832 2.074460 12 6 0 -0.858643 -0.663794 1.337812 13 1 0 -1.541651 -1.270689 1.973957 14 1 0 0.180841 -0.839600 1.701446 15 6 0 1.955214 0.621160 -0.462531 16 6 0 0.678070 0.277692 -1.100804 17 6 0 0.474306 -1.215505 -0.965658 18 6 0 1.771975 -1.658663 -0.319615 19 8 0 2.581009 -0.568788 -0.018484 20 1 0 0.515464 0.699081 -2.102719 21 1 0 0.317518 -1.702957 -1.949107 22 8 0 2.516137 1.663660 -0.183354 23 8 0 2.213113 -2.770664 -0.101474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.683660 0.000000 3 C 2.420008 1.447725 0.000000 4 C 1.479564 2.386485 1.354141 0.000000 5 H 1.130572 3.794878 3.367158 2.161103 0.000000 6 H 3.770361 1.095946 2.195695 3.370701 4.887331 7 H 3.450291 2.210789 1.095820 2.157857 4.302202 8 H 2.231771 3.415170 2.158071 1.094373 2.432709 9 C 2.547023 1.508958 2.439641 2.830254 3.491077 10 H 3.349386 2.189999 3.416815 3.856692 4.252491 11 H 3.239729 2.142187 2.754968 3.232312 4.045392 12 C 1.523005 2.519772 2.872262 2.481138 2.162843 13 H 2.150457 3.312008 3.417875 2.892594 2.353468 14 H 2.162897 3.220067 3.817883 3.417607 2.589732 15 C 3.448754 3.523939 4.327273 4.311038 4.174747 16 C 2.409442 2.707322 3.109635 2.996816 3.238391 17 C 1.691394 3.467633 3.461619 2.722644 2.036811 18 C 2.802283 4.492365 4.795310 4.106784 2.866576 19 O 3.606767 4.488765 5.157604 4.809168 3.985963 20 H 3.113727 3.052683 3.220771 3.265862 3.917810 21 H 2.323338 4.177671 3.849957 2.967672 2.367292 22 O 4.490966 3.943301 4.991563 5.234339 5.300263 23 O 3.573817 5.590156 5.797433 4.937832 3.263512 6 7 8 9 10 6 H 0.000000 7 H 2.528944 0.000000 8 H 4.327200 2.553488 0.000000 9 C 2.222998 3.319749 3.850237 0.000000 10 H 2.539637 4.257292 4.906481 1.110388 0.000000 11 H 2.632235 3.392014 4.094443 1.117268 1.773729 12 C 3.508708 3.913960 3.361181 1.538367 2.169348 13 H 4.267322 4.337895 3.527062 2.183446 2.834731 14 H 4.100219 4.891253 4.289135 2.179086 2.275763 15 C 3.973041 5.248420 5.232427 3.713259 3.539981 16 C 3.365677 4.011608 3.858472 3.240181 3.517404 17 C 4.390571 4.442602 3.345184 3.601409 4.060899 18 C 5.341104 5.831354 4.745021 4.274851 4.405167 19 O 5.116955 6.174787 5.626837 4.303003 4.113342 20 H 3.516424 3.892590 3.980774 3.974938 4.325247 21 H 5.073950 4.679961 3.266818 4.524956 5.089497 22 O 4.084906 5.819177 6.216826 4.158567 3.711680 23 O 6.486373 6.835427 5.420569 5.208201 5.329367 11 12 13 14 15 11 H 0.000000 12 C 2.184712 0.000000 13 H 2.296538 1.113329 0.000000 14 H 2.951826 1.115197 1.796407 0.000000 15 C 4.829487 3.579125 4.663007 3.156742 0.000000 16 C 4.298409 3.032282 4.096194 3.057481 1.468489 17 C 4.554973 2.717925 3.564893 2.709405 2.412377 18 C 5.274493 3.264503 4.048594 2.699493 2.291636 19 O 5.382474 3.698617 4.632365 2.965182 1.415900 20 H 4.956659 3.947512 4.973027 4.117182 2.183842 21 H 5.407552 3.642396 4.362774 3.753746 3.208344 22 O 5.225893 4.372657 5.452526 3.907991 1.216298 23 O 6.123339 3.993261 4.544842 3.333116 3.420723 16 17 18 19 20 16 C 0.000000 17 C 1.513084 0.000000 18 C 2.357193 1.515818 0.000000 19 O 2.347152 2.398661 1.390339 0.000000 20 H 1.099019 2.227160 3.212046 3.196561 0.000000 21 H 2.184625 1.108766 2.184640 3.183871 2.415070 22 O 2.478126 3.615337 3.407371 2.239467 2.935484 23 O 3.556332 2.487726 1.216032 2.233941 4.350417 21 22 23 21 H 0.000000 22 O 4.391573 0.000000 23 O 2.854300 4.445420 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 -0.873946 -1.249583 -0.007522 2 6 0 -2.100466 1.137363 -0.020382 3 6 0 -2.711741 0.098046 -0.821676 4 6 0 -2.114021 -1.116903 -0.803588 5 1 0 -0.571825 -2.334040 0.096732 6 1 0 -2.470589 2.164205 -0.118889 7 1 0 -3.627763 0.306436 -1.385854 8 1 0 -2.513831 -1.990531 -1.327589 9 6 0 -1.832156 0.656132 1.384388 10 1 0 -1.283380 1.404737 1.993812 11 1 0 -2.812395 0.510592 1.900368 12 6 0 -1.043232 -0.664534 1.388402 13 1 0 -1.567655 -1.415572 2.021193 14 1 0 -0.037141 -0.493071 1.837897 15 6 0 1.407213 1.319788 -0.305092 16 6 0 0.357004 0.566926 -1.002744 17 6 0 0.600218 -0.907069 -0.762728 18 6 0 1.905776 -0.895023 0.007387 19 8 0 2.318213 0.405164 0.276557 20 1 0 0.168227 0.862436 -2.044320 21 1 0 0.688603 -1.472434 -1.712420 22 8 0 1.600404 2.497718 -0.071557 23 8 0 2.638864 -1.804583 0.345051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903836 0.7039956 0.5698788 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.0548254839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002494 -0.001315 0.000859 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = 0.106452264803E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.35D-01 Max=9.01D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.71D-02 Max=6.78D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.16D-02 Max=2.35D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.40D-03 Max=3.28D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=8.12D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.49D-04 Max=1.36D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.84D-05 Max=4.45D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=5.42D-06 Max=7.06D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=9.30D-07 Max=9.88D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.55D-07 Max=1.53D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=2.28D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=3.89D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 122.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.029429467 -0.057140221 -0.010228008 2 6 -0.014951992 -0.033527225 0.009915442 3 6 0.019604457 0.012873859 0.004372504 4 6 0.021624257 -0.004800762 -0.000009488 5 1 -0.014032513 -0.001647956 0.006987272 6 1 0.013994646 0.001483483 -0.007785237 7 1 0.001397476 0.002471200 -0.004309581 8 1 0.001060400 -0.001920448 -0.002605478 9 6 0.016647334 -0.008948704 -0.019712154 10 1 0.006404823 0.005226026 -0.000012405 11 1 -0.005832879 0.001064827 -0.000126060 12 6 0.004634773 0.016423651 -0.014125540 13 1 -0.003698592 -0.001703607 0.002360504 14 1 0.004145448 -0.000110957 0.000875206 15 6 -0.025888841 -0.009649633 0.002339673 16 6 -0.000258580 -0.000305077 -0.011545678 17 6 -0.041016809 0.078415849 0.018333988 18 6 -0.020747712 0.004986882 0.003727543 19 8 0.005423513 -0.002656220 0.002719159 20 1 -0.009636163 0.007168807 0.008152494 21 1 -0.005821598 -0.007004338 0.003645092 22 8 0.011012064 0.008130609 0.002486118 23 8 0.006507021 -0.008830045 0.004544634 ------------------------------------------------------------------- Cartesian Forces: Max 0.078415849 RMS 0.016546557 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048680385 RMS 0.007390903 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03119 0.00126 0.00203 0.00513 0.00701 Eigenvalues --- 0.00905 0.01125 0.01227 0.01391 0.01426 Eigenvalues --- 0.01815 0.02102 0.02489 0.02640 0.02959 Eigenvalues --- 0.03132 0.03230 0.03355 0.03471 0.03639 Eigenvalues --- 0.03882 0.04165 0.04214 0.04689 0.05048 Eigenvalues --- 0.05127 0.06003 0.06476 0.07681 0.08442 Eigenvalues --- 0.08638 0.10109 0.10560 0.10886 0.11752 Eigenvalues --- 0.13620 0.14134 0.16192 0.16846 0.20746 Eigenvalues --- 0.25521 0.29300 0.29814 0.30933 0.31933 Eigenvalues --- 0.32580 0.33062 0.33187 0.34976 0.35366 Eigenvalues --- 0.35727 0.36061 0.36481 0.37229 0.38175 Eigenvalues --- 0.39372 0.40528 0.41135 0.47046 0.58173 Eigenvalues --- 0.66326 1.19691 1.210111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R4 R15 D53 D13 1 0.78821 0.17782 0.17161 -0.13359 0.11925 D28 D5 D27 D33 A12 1 0.11493 -0.11446 0.11352 -0.11224 -0.11026 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01982 -0.03894 -0.03568 -0.03119 2 R2 -0.01762 -0.00429 0.00182 0.00126 3 R3 0.02765 -0.00532 0.00073 0.00203 4 R4 -0.17034 0.17782 -0.00280 0.00513 5 R5 0.03974 -0.06662 -0.00435 0.00701 6 R6 -0.00137 0.00279 -0.00129 0.00905 7 R7 0.02143 -0.02262 0.00201 0.01125 8 R8 -0.67320 0.78821 0.00490 0.01227 9 R9 -0.01080 0.03747 0.00918 0.01391 10 R10 -0.00438 0.00293 -0.00211 0.01426 11 R11 -0.00370 0.00382 -0.01667 0.01815 12 R12 0.01290 -0.00414 0.01449 0.02102 13 R13 -0.01121 0.00411 -0.02860 0.02489 14 R14 0.00834 0.00032 0.01655 0.02640 15 R15 -0.22467 0.17161 0.00639 0.02959 16 R16 -0.00912 0.00219 0.00495 0.03132 17 R17 -0.00917 0.00022 -0.00372 0.03230 18 R18 0.02602 -0.01652 -0.01290 0.03355 19 R19 -0.01497 0.01664 -0.00593 0.03471 20 R20 -0.00877 0.00134 0.01940 0.03639 21 R21 0.02611 -0.07516 0.00283 0.03882 22 R22 0.00873 -0.01499 -0.02086 0.04165 23 R23 0.00489 0.00681 -0.01277 0.04214 24 R24 -0.00635 -0.00548 -0.01952 0.04689 25 R25 -0.00217 -0.00719 0.01644 0.05048 26 R26 -0.00865 0.00105 0.00218 0.05127 27 A1 -0.00630 0.01438 -0.00564 0.06003 28 A2 -0.00122 0.00596 -0.01603 0.06476 29 A3 -0.07002 0.03110 0.00950 0.07681 30 A4 -0.00299 0.01479 0.02431 0.08442 31 A5 0.09023 -0.08656 0.01643 0.08638 32 A6 0.01149 0.00427 -0.01935 0.10109 33 A7 -0.02777 0.02301 -0.00729 0.10560 34 A8 0.00526 0.04569 -0.00379 0.10886 35 A9 0.05098 -0.07586 -0.01777 0.11752 36 A10 -0.03553 0.00376 -0.00076 0.13620 37 A11 -0.03848 0.07812 0.00493 0.14134 38 A12 0.08259 -0.11026 0.01830 0.16192 39 A13 -0.01913 0.02007 -0.00065 0.16846 40 A14 0.00967 0.00686 -0.00536 0.20746 41 A15 0.00957 -0.02689 0.00921 0.25521 42 A16 -0.02623 0.03474 -0.00135 0.29300 43 A17 0.01482 -0.00286 0.00813 0.29814 44 A18 0.01146 -0.03196 -0.01054 0.30933 45 A19 -0.00112 -0.01607 0.00235 0.31933 46 A20 -0.00482 -0.03129 0.00300 0.32580 47 A21 -0.02224 0.03408 0.00272 0.33062 48 A22 0.00241 0.01252 0.00724 0.33187 49 A23 0.01493 0.00620 -0.00074 0.34976 50 A24 0.01261 -0.00709 -0.01161 0.35366 51 A25 0.00429 0.06230 -0.00490 0.35727 52 A26 -0.02109 0.01979 0.00867 0.36061 53 A27 0.00576 -0.00089 0.00466 0.36481 54 A28 0.00292 -0.00958 0.00764 0.37229 55 A29 0.00393 -0.02352 0.01076 0.38175 56 A30 0.01366 0.01235 -0.00265 0.39372 57 A31 -0.00462 0.00092 -0.00216 0.40528 58 A32 0.00750 -0.00906 0.00197 0.41135 59 A33 -0.02612 0.01394 -0.02653 0.47046 60 A34 0.02004 -0.00599 -0.01497 0.58173 61 A35 -0.02604 0.01553 -0.00218 0.66326 62 A36 0.02444 -0.05669 0.00794 1.19691 63 A37 0.08353 -0.04495 0.01200 1.21011 64 A38 -0.01750 0.01829 0.000001000.00000 65 A39 -0.03741 0.01054 0.000001000.00000 66 A40 -0.01451 0.04423 0.000001000.00000 67 A41 0.04696 -0.00197 0.000001000.00000 68 A42 -0.05832 -0.01707 0.000001000.00000 69 A43 0.04004 -0.03336 0.000001000.00000 70 A44 0.00434 0.00788 0.000001000.00000 71 A45 -0.01462 0.02861 0.000001000.00000 72 A46 -0.01298 0.02309 0.000001000.00000 73 A47 -0.00037 -0.00730 0.000001000.00000 74 A48 -0.01094 -0.00441 0.000001000.00000 75 A49 0.01255 0.01177 0.000001000.00000 76 A50 0.00756 -0.00971 0.000001000.00000 77 A51 -0.09879 0.08742 0.000001000.00000 78 D1 0.04790 -0.03173 0.000001000.00000 79 D2 0.04577 -0.02725 0.000001000.00000 80 D3 0.05687 -0.06452 0.000001000.00000 81 D4 0.05475 -0.06003 0.000001000.00000 82 D5 0.12048 -0.11446 0.000001000.00000 83 D6 0.11835 -0.10998 0.000001000.00000 84 D7 -0.09116 0.05851 0.000001000.00000 85 D8 -0.09583 0.04101 0.000001000.00000 86 D9 -0.09654 0.03639 0.000001000.00000 87 D10 -0.08048 0.02671 0.000001000.00000 88 D11 -0.08515 0.00920 0.000001000.00000 89 D12 -0.08586 0.00458 0.000001000.00000 90 D13 -0.19013 0.11925 0.000001000.00000 91 D14 -0.19480 0.10175 0.000001000.00000 92 D15 -0.19551 0.09713 0.000001000.00000 93 D16 -0.03805 0.03863 0.000001000.00000 94 D17 -0.02045 0.04091 0.000001000.00000 95 D18 -0.05762 0.01868 0.000001000.00000 96 D19 -0.00931 0.01197 0.000001000.00000 97 D20 0.00829 0.01425 0.000001000.00000 98 D21 -0.02888 -0.00798 0.000001000.00000 99 D22 0.03510 -0.01454 0.000001000.00000 100 D23 0.05270 -0.01226 0.000001000.00000 101 D24 0.01553 -0.03449 0.000001000.00000 102 D25 0.03115 0.02093 0.000001000.00000 103 D26 0.03594 0.02234 0.000001000.00000 104 D27 -0.05515 0.11352 0.000001000.00000 105 D28 -0.05036 0.11493 0.000001000.00000 106 D29 0.05426 -0.03129 0.000001000.00000 107 D30 0.05904 -0.02988 0.000001000.00000 108 D31 0.01770 -0.09046 0.000001000.00000 109 D32 0.01698 -0.10405 0.000001000.00000 110 D33 0.01561 -0.11224 0.000001000.00000 111 D34 -0.06340 0.00767 0.000001000.00000 112 D35 -0.06411 -0.00592 0.000001000.00000 113 D36 -0.06548 -0.01411 0.000001000.00000 114 D37 -0.07097 0.02899 0.000001000.00000 115 D38 -0.07169 0.01540 0.000001000.00000 116 D39 -0.07306 0.00721 0.000001000.00000 117 D40 0.00328 0.01299 0.000001000.00000 118 D41 -0.01752 0.00910 0.000001000.00000 119 D42 0.01089 0.01930 0.000001000.00000 120 D43 0.01807 0.00465 0.000001000.00000 121 D44 -0.00272 0.00076 0.000001000.00000 122 D45 0.02568 0.01095 0.000001000.00000 123 D46 0.02159 0.04072 0.000001000.00000 124 D47 0.00079 0.03683 0.000001000.00000 125 D48 0.02920 0.04703 0.000001000.00000 126 D49 0.01360 -0.02813 0.000001000.00000 127 D50 0.01583 -0.03240 0.000001000.00000 128 D51 0.00867 -0.03016 0.000001000.00000 129 D52 0.01090 -0.03442 0.000001000.00000 130 D53 0.11908 -0.13359 0.000001000.00000 131 D54 0.12401 -0.09489 0.000001000.00000 132 D55 0.10064 -0.09635 0.000001000.00000 133 D56 0.05177 0.03629 0.000001000.00000 134 D57 0.05578 0.04066 0.000001000.00000 135 D58 0.05101 0.04603 0.000001000.00000 136 D59 0.05785 0.02880 0.000001000.00000 137 D60 0.06186 0.03317 0.000001000.00000 138 D61 0.05709 0.03853 0.000001000.00000 139 D62 0.03981 0.01428 0.000001000.00000 140 D63 0.04382 0.01865 0.000001000.00000 141 D64 0.03905 0.02402 0.000001000.00000 142 D65 0.07713 0.01764 0.000001000.00000 143 D66 -0.01124 -0.03955 0.000001000.00000 144 D67 -0.01534 0.00939 0.000001000.00000 145 D68 0.05449 -0.07970 0.000001000.00000 146 D69 -0.03451 -0.02190 0.000001000.00000 147 D70 -0.03860 0.02703 0.000001000.00000 148 D71 0.03123 -0.06205 0.000001000.00000 149 D72 0.00592 -0.01311 0.000001000.00000 150 D73 0.02195 -0.02598 0.000001000.00000 151 D74 -0.00016 -0.01522 0.000001000.00000 152 D75 0.04425 0.00128 0.000001000.00000 153 D76 0.06401 -0.04429 0.000001000.00000 154 D77 -0.02698 -0.01839 0.000001000.00000 155 D78 0.01743 -0.00189 0.000001000.00000 156 D79 0.03719 -0.04745 0.000001000.00000 157 D80 -0.10941 0.05278 0.000001000.00000 158 D81 -0.06500 0.06928 0.000001000.00000 159 D82 -0.04524 0.02371 0.000001000.00000 160 D83 0.07349 -0.00259 0.000001000.00000 161 D84 0.15183 -0.08488 0.000001000.00000 162 D85 -0.05116 -0.00319 0.000001000.00000 163 D86 -0.07337 -0.00474 0.000001000.00000 164 D87 -0.01358 -0.00706 0.000001000.00000 165 D88 -0.03579 -0.00861 0.000001000.00000 166 D89 -0.03447 0.04229 0.000001000.00000 167 D90 -0.05669 0.04074 0.000001000.00000 168 D91 0.00519 0.01382 0.000001000.00000 169 D92 0.02318 0.01453 0.000001000.00000 RFO step: Lambda0=2.334529710D-02 Lambda=-5.93478816D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.04266366 RMS(Int)= 0.00148823 Iteration 2 RMS(Cart)= 0.00190164 RMS(Int)= 0.00063651 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00063651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79597 -0.01743 0.00000 -0.02266 -0.02242 2.77355 R2 2.13647 0.00222 0.00000 0.00606 0.00606 2.14253 R3 2.87806 -0.00750 0.00000 -0.00503 -0.00510 2.87296 R4 3.19627 -0.04868 0.00000 -0.09233 -0.09160 3.10467 R5 2.73580 -0.01589 0.00000 -0.04059 -0.04043 2.69537 R6 2.07104 0.00098 0.00000 0.00291 0.00291 2.07395 R7 2.85152 -0.00663 0.00000 -0.02179 -0.02201 2.82950 R8 5.11610 -0.03730 0.00000 0.21010 0.20892 5.32502 R9 2.55896 0.00888 0.00000 0.01856 0.01895 2.57790 R10 2.07080 0.00192 0.00000 0.00427 0.00427 2.07507 R11 2.06806 0.00178 0.00000 0.00358 0.00358 2.07164 R12 2.09833 0.00988 0.00000 0.01032 0.01019 2.10852 R13 2.11133 0.00494 0.00000 0.00898 0.00898 2.12031 R14 2.90709 -0.00290 0.00000 -0.00797 -0.00792 2.89917 R15 8.17353 -0.01115 0.00000 0.02444 0.02493 8.19846 R16 2.10389 0.00455 0.00000 0.00667 0.00667 2.11056 R17 2.10742 0.00417 0.00000 0.00550 0.00550 2.11292 R18 2.77504 -0.00675 0.00000 -0.01782 -0.01737 2.75767 R19 2.67566 -0.00073 0.00000 0.01276 0.01314 2.68880 R20 2.29847 0.01262 0.00000 0.00589 0.00589 2.30436 R21 2.85931 -0.01411 0.00000 -0.03813 -0.03834 2.82097 R22 2.07684 0.00420 0.00000 -0.00413 -0.00447 2.07237 R23 2.86448 -0.00337 0.00000 0.00286 0.00234 2.86682 R24 2.09526 0.00067 0.00000 0.00478 0.00478 2.10005 R25 2.62736 -0.00318 0.00000 -0.00354 -0.00374 2.62362 R26 2.29797 0.01125 0.00000 0.00522 0.00522 2.30319 A1 1.93864 -0.00208 0.00000 -0.00116 -0.00048 1.93816 A2 1.94501 0.00832 0.00000 0.02254 0.02092 1.96592 A3 2.06246 -0.01488 0.00000 -0.04222 -0.04160 2.02087 A4 1.88984 -0.00111 0.00000 -0.00223 -0.00203 1.88780 A5 1.57331 0.01334 0.00000 0.03562 0.03552 1.60882 A6 2.01344 -0.00213 0.00000 -0.00767 -0.00741 2.00603 A7 2.07178 0.00112 0.00000 0.01952 0.01793 2.08971 A8 1.94056 0.00664 0.00000 0.04487 0.04228 1.98284 A9 1.60197 -0.00701 0.00000 -0.05763 -0.05653 1.54545 A10 2.02922 0.00104 0.00000 0.00730 0.00578 2.03500 A11 2.06162 -0.00533 0.00000 -0.00077 -0.00051 2.06111 A12 1.68022 0.00131 0.00000 -0.03897 -0.03835 1.64187 A13 2.03794 0.00103 0.00000 0.01598 0.01515 2.05308 A14 2.09600 -0.00144 0.00000 -0.00065 -0.00024 2.09576 A15 2.14895 0.00041 0.00000 -0.01521 -0.01479 2.13416 A16 2.04609 -0.00185 0.00000 0.01227 0.01151 2.05760 A17 2.08545 -0.00059 0.00000 -0.00076 -0.00039 2.08506 A18 2.15146 0.00242 0.00000 -0.01139 -0.01102 2.14044 A19 1.96472 0.00170 0.00000 -0.00281 -0.00290 1.96182 A20 1.89175 -0.00097 0.00000 -0.01638 -0.01621 1.87554 A21 1.94701 0.00023 0.00000 0.01823 0.01779 1.96480 A22 1.84207 -0.00040 0.00000 0.00140 0.00144 1.84351 A23 1.90064 -0.00011 0.00000 0.00465 0.00467 1.90531 A24 1.91442 -0.00054 0.00000 -0.00646 -0.00629 1.90812 A25 1.12512 -0.00462 0.00000 0.01762 0.01747 1.14259 A26 1.96534 -0.00031 0.00000 0.01241 0.01143 1.97677 A27 1.89038 -0.00106 0.00000 -0.00285 -0.00257 1.88781 A28 1.90521 0.00139 0.00000 -0.00213 -0.00183 1.90338 A29 1.91670 -0.00015 0.00000 -0.01130 -0.01105 1.90565 A30 1.90892 -0.00031 0.00000 0.00229 0.00259 1.91151 A31 1.87505 0.00047 0.00000 0.00109 0.00094 1.87599 A32 1.90089 0.00084 0.00000 -0.00251 -0.00189 1.89900 A33 2.34804 0.00563 0.00000 0.01799 0.01765 2.36569 A34 2.03143 -0.00658 0.00000 -0.01633 -0.01667 2.01477 A35 1.94847 -0.00480 0.00000 -0.01236 -0.01239 1.93608 A36 1.86879 -0.00900 0.00000 -0.06522 -0.06579 1.80300 A37 1.70249 0.00383 0.00000 -0.00539 -0.00441 1.69809 A38 1.88506 0.00337 0.00000 0.01026 0.00873 1.89379 A39 2.02110 0.00370 0.00000 0.02717 0.02606 2.04716 A40 2.02627 0.00093 0.00000 0.03208 0.03101 2.05728 A41 1.69915 0.01719 0.00000 0.06952 0.07067 1.76982 A42 2.12402 -0.01251 0.00000 -0.06204 -0.06331 2.06071 A43 1.92694 -0.00482 0.00000 -0.02392 -0.02566 1.90128 A44 1.78369 -0.00168 0.00000 0.00282 0.00440 1.78810 A45 1.95376 -0.00114 0.00000 0.00971 0.00965 1.96342 A46 1.95041 0.00547 0.00000 0.01950 0.01778 1.96819 A47 1.94044 0.00318 0.00000 -0.00302 -0.00384 1.93660 A48 2.28413 0.00258 0.00000 0.00547 0.00587 2.29000 A49 2.05656 -0.00587 0.00000 -0.00241 -0.00198 2.05458 A50 1.91101 -0.00589 0.00000 -0.00854 -0.00851 1.90250 A51 0.65432 -0.00562 0.00000 0.02041 0.02043 0.67475 D1 2.95480 -0.00456 0.00000 -0.04259 -0.04285 2.91195 D2 -0.16681 -0.00355 0.00000 -0.04891 -0.04915 -0.21596 D3 0.84593 -0.00740 0.00000 -0.05435 -0.05444 0.79149 D4 -2.27568 -0.00640 0.00000 -0.06067 -0.06074 -2.33642 D5 -1.54659 0.00314 0.00000 -0.02051 -0.02057 -1.56716 D6 1.61498 0.00415 0.00000 -0.02683 -0.02687 1.58811 D7 -0.71521 0.00633 0.00000 0.05150 0.05170 -0.66351 D8 1.40787 0.00521 0.00000 0.04328 0.04332 1.45120 D9 -2.83881 0.00595 0.00000 0.04184 0.04202 -2.79679 D10 -2.85241 0.00435 0.00000 0.04000 0.04008 -2.81233 D11 -0.72932 0.00323 0.00000 0.03179 0.03170 -0.69763 D12 1.30718 0.00397 0.00000 0.03034 0.03040 1.33757 D13 1.69979 -0.00993 0.00000 0.00230 0.00230 1.70210 D14 -2.46031 -0.01105 0.00000 -0.00592 -0.00608 -2.46638 D15 -0.42381 -0.01032 0.00000 -0.00737 -0.00738 -0.43118 D16 1.13653 -0.00209 0.00000 -0.00388 -0.00339 1.13313 D17 3.04373 0.00345 0.00000 0.02632 0.02505 3.06879 D18 -0.90105 -0.00749 0.00000 -0.04028 -0.03936 -0.94042 D19 3.12898 -0.00027 0.00000 0.00547 0.00570 3.13467 D20 -1.24700 0.00527 0.00000 0.03567 0.03414 -1.21286 D21 1.09140 -0.00567 0.00000 -0.03093 -0.03028 1.06112 D22 -1.22765 0.00486 0.00000 0.01964 0.02004 -1.20761 D23 0.67955 0.01041 0.00000 0.04984 0.04849 0.72804 D24 3.01795 -0.00053 0.00000 -0.01676 -0.01593 3.00203 D25 2.99395 -0.00457 0.00000 -0.00949 -0.01020 2.98375 D26 -0.17296 -0.00466 0.00000 -0.00449 -0.00507 -0.17803 D27 -0.86531 0.00700 0.00000 0.08372 0.08474 -0.78056 D28 2.25097 0.00691 0.00000 0.08871 0.08988 2.34085 D29 0.83512 0.00618 0.00000 0.02272 0.02161 0.85672 D30 -2.33180 0.00610 0.00000 0.02771 0.02674 -2.30505 D31 3.05447 -0.00515 0.00000 -0.05999 -0.06112 2.99335 D32 -1.19788 -0.00527 0.00000 -0.07019 -0.07103 -1.26891 D33 0.91166 -0.00643 0.00000 -0.07766 -0.07864 0.83302 D34 -0.78582 0.00607 0.00000 0.03566 0.03545 -0.75038 D35 1.24501 0.00595 0.00000 0.02545 0.02553 1.27055 D36 -2.92863 0.00479 0.00000 0.01799 0.01793 -2.91071 D37 1.40739 0.00098 0.00000 0.01154 0.01179 1.41918 D38 -2.84496 0.00087 0.00000 0.00134 0.00187 -2.84309 D39 -0.73542 -0.00030 0.00000 -0.00612 -0.00573 -0.74115 D40 -3.01356 -0.00181 0.00000 0.01354 0.01291 -3.00066 D41 -0.95378 -0.00592 0.00000 -0.02090 -0.02089 -0.97467 D42 1.14625 -0.00624 0.00000 -0.00975 -0.00959 1.13666 D43 1.10262 0.00365 0.00000 0.02882 0.02817 1.13078 D44 -3.12078 -0.00046 0.00000 -0.00562 -0.00563 -3.12641 D45 -1.02075 -0.00077 0.00000 0.00553 0.00567 -1.01508 D46 -1.06680 0.00408 0.00000 0.04830 0.04826 -1.01854 D47 0.99299 -0.00003 0.00000 0.01386 0.01446 1.00745 D48 3.09302 -0.00035 0.00000 0.02502 0.02576 3.11878 D49 -0.03594 0.00039 0.00000 -0.02016 -0.02022 -0.05615 D50 3.08485 -0.00070 0.00000 -0.01343 -0.01356 3.07129 D51 3.13181 0.00051 0.00000 -0.02557 -0.02571 3.10610 D52 -0.03058 -0.00058 0.00000 -0.01884 -0.01906 -0.04964 D53 -0.75982 0.00244 0.00000 -0.04452 -0.04455 -0.80437 D54 -2.82015 0.00294 0.00000 -0.02408 -0.02436 -2.84451 D55 1.40879 0.00384 0.00000 -0.01958 -0.02009 1.38871 D56 -0.12198 -0.00085 0.00000 0.01537 0.01524 -0.10674 D57 -2.23005 0.00081 0.00000 0.01861 0.01870 -2.21136 D58 1.99952 0.00050 0.00000 0.02256 0.02249 2.02201 D59 -2.30101 -0.00311 0.00000 0.00300 0.00293 -2.29809 D60 1.87409 -0.00145 0.00000 0.00624 0.00638 1.88048 D61 -0.17952 -0.00176 0.00000 0.01019 0.01018 -0.16934 D62 1.97428 -0.00227 0.00000 0.00227 0.00207 1.97634 D63 -0.13380 -0.00061 0.00000 0.00552 0.00553 -0.12828 D64 -2.18742 -0.00092 0.00000 0.00946 0.00932 -2.17810 D65 -1.72017 0.00469 0.00000 0.02669 0.02764 -1.69254 D66 2.11007 -0.00941 0.00000 -0.06626 -0.06660 2.04347 D67 0.06006 0.00223 0.00000 0.01397 0.01435 0.07440 D68 -2.24614 -0.00552 0.00000 -0.06489 -0.06491 -2.31105 D69 -0.94492 -0.00737 0.00000 -0.05212 -0.05247 -0.99739 D70 -2.99493 0.00427 0.00000 0.02811 0.02848 -2.96645 D71 0.98206 -0.00348 0.00000 -0.05075 -0.05078 0.93128 D72 -0.01270 -0.00118 0.00000 -0.00947 -0.00973 -0.02243 D73 3.06000 -0.00220 0.00000 -0.01893 -0.01892 3.04109 D74 -0.00160 -0.00099 0.00000 -0.00768 -0.00818 -0.00978 D75 -2.17882 0.00683 0.00000 0.03320 0.03241 -2.14641 D76 2.01480 0.00192 0.00000 0.00389 0.00385 2.01865 D77 2.09910 -0.00984 0.00000 -0.05302 -0.05306 2.04604 D78 -0.07812 -0.00202 0.00000 -0.01214 -0.01248 -0.09059 D79 -2.16768 -0.00693 0.00000 -0.04145 -0.04104 -2.20872 D80 -1.88067 -0.00056 0.00000 0.02342 0.02397 -1.85670 D81 2.22530 0.00725 0.00000 0.06430 0.06455 2.28985 D82 0.13573 0.00234 0.00000 0.03499 0.03599 0.17172 D83 -1.71278 0.00642 0.00000 0.01944 0.01942 -1.69336 D84 2.33199 -0.00328 0.00000 -0.05535 -0.05657 2.27543 D85 -1.78887 -0.01366 0.00000 -0.05679 -0.05668 -1.84555 D86 1.42441 -0.01141 0.00000 -0.05734 -0.05741 1.36700 D87 0.07346 0.00141 0.00000 0.00627 0.00638 0.07984 D88 -2.99645 0.00365 0.00000 0.00573 0.00565 -2.99080 D89 2.16538 0.00169 0.00000 0.02869 0.02931 2.19469 D90 -0.90453 0.00394 0.00000 0.02814 0.02858 -0.87595 D91 -0.04047 -0.00009 0.00000 0.00222 0.00238 -0.03809 D92 3.03984 -0.00169 0.00000 0.00305 0.00338 3.04321 Item Value Threshold Converged? Maximum Force 0.048680 0.000450 NO RMS Force 0.007391 0.000300 NO Maximum Displacement 0.206698 0.001800 NO RMS Displacement 0.043124 0.001200 NO Predicted change in Energy=-1.495378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953789 -1.160001 -0.103340 2 6 0 -1.480088 1.487425 0.174159 3 6 0 -2.355797 0.738768 -0.666710 4 6 0 -2.125479 -0.600379 -0.787521 5 1 0 -1.001164 -2.292435 -0.074954 6 1 0 -1.537793 2.583367 0.181743 7 1 0 -3.191610 1.238186 -1.174428 8 1 0 -2.784180 -1.264380 -1.359373 9 6 0 -1.192821 0.822175 1.484446 10 1 0 -0.393250 1.345250 2.060679 11 1 0 -2.119157 0.901570 2.112558 12 6 0 -0.813278 -0.655621 1.323960 13 1 0 -1.470944 -1.276704 1.979023 14 1 0 0.240853 -0.809636 1.663445 15 6 0 1.956748 0.611169 -0.480128 16 6 0 0.699521 0.282488 -1.144123 17 6 0 0.440463 -1.177572 -0.972217 18 6 0 1.704901 -1.655219 -0.283368 19 8 0 2.543137 -0.588441 0.011394 20 1 0 0.523673 0.721387 -2.133613 21 1 0 0.256326 -1.693470 -1.939131 22 8 0 2.544115 1.639147 -0.188187 23 8 0 2.103733 -2.777662 -0.025460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713459 0.000000 3 C 2.426589 1.426329 0.000000 4 C 1.467698 2.387526 1.364168 0.000000 5 H 1.133780 3.818215 3.372446 2.152879 0.000000 6 H 3.799360 1.097486 2.188961 3.379509 4.911955 7 H 3.450561 2.193198 1.098080 2.160244 4.297927 8 H 2.222351 3.409517 2.162382 1.096267 2.426061 9 C 2.550926 1.497308 2.446823 2.838194 3.488446 10 H 3.357598 2.181832 3.414390 3.859835 4.261835 11 H 3.243203 2.123447 2.794071 3.265938 4.029490 12 C 1.520305 2.521770 2.878620 2.486619 2.161347 13 H 2.148791 3.301216 3.441656 2.922259 2.339065 14 H 2.161355 3.233590 3.817037 3.413290 2.600641 15 C 3.427863 3.606627 4.318465 4.269299 4.164652 16 C 2.428464 2.817878 3.125874 2.981148 3.265835 17 C 1.642923 3.479210 3.403639 2.636536 2.031327 18 C 2.710403 4.497744 4.729418 4.004831 2.787879 19 O 3.545185 4.530127 5.120631 4.736494 3.933588 20 H 3.137598 3.150822 3.231634 3.252235 3.955543 21 H 2.262542 4.195142 3.789198 2.862525 2.327057 22 O 4.480822 4.043331 5.004879 5.213423 5.295202 23 O 3.459962 5.574458 5.715233 4.817419 3.142973 6 7 8 9 10 6 H 0.000000 7 H 2.526623 0.000000 8 H 4.328242 2.542251 0.000000 9 C 2.217619 3.352288 3.869553 0.000000 10 H 2.524542 4.278808 4.921735 1.115780 0.000000 11 H 2.625732 3.473866 4.145830 1.122019 1.782778 12 C 3.510075 3.935088 3.384571 1.534175 2.173169 13 H 4.258501 4.385159 3.587427 2.174224 2.835971 14 H 4.107492 4.901929 4.300587 2.179512 2.281100 15 C 4.066873 5.232666 5.173699 3.718046 3.537947 16 C 3.472397 4.006891 3.817762 3.283534 3.548854 17 C 4.403383 4.366775 3.248961 3.563959 4.032142 18 C 5.356959 5.756874 4.632752 4.202314 4.347368 19 O 5.171399 6.134334 5.542220 4.256419 4.069533 20 H 3.616281 3.871749 3.935049 4.005854 4.338438 21 H 5.099833 4.589949 3.124886 4.488806 5.065002 22 O 4.205993 5.833694 6.180039 4.174906 3.711050 23 O 6.484155 6.744466 5.287820 5.109395 5.252171 11 12 13 14 15 11 H 0.000000 12 C 2.179921 0.000000 13 H 2.276596 1.116860 0.000000 14 H 2.949505 1.118107 1.802218 0.000000 15 C 4.839356 3.540132 4.621749 3.091584 0.000000 16 C 4.351343 3.043032 4.110479 3.047220 1.459294 17 C 4.515565 2.667720 3.517545 2.668696 2.396011 18 C 5.186623 3.150226 3.917611 2.578474 2.288811 19 O 5.326538 3.604561 4.523064 2.842307 1.422853 20 H 5.004697 3.954542 4.988451 4.103861 2.190860 21 H 5.365943 3.587331 4.302219 3.709442 3.214263 22 O 5.252005 4.338737 5.414765 3.837981 1.219413 23 O 5.995054 3.851356 4.364533 3.193094 3.422353 16 17 18 19 20 16 C 0.000000 17 C 1.492795 0.000000 18 C 2.346571 1.517058 0.000000 19 O 2.343641 2.394954 1.388358 0.000000 20 H 1.096652 2.227512 3.235269 3.224118 0.000000 21 H 2.175516 1.111296 2.200315 3.202365 2.437381 22 O 2.481303 3.601939 3.400910 2.236511 2.951128 23 O 3.547919 2.494615 1.218794 2.233186 4.379982 21 22 23 21 H 0.000000 22 O 4.405237 0.000000 23 O 2.872372 4.441690 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 -0.841258 -1.240697 -0.023415 2 6 0 -2.164579 1.127410 0.037820 3 6 0 -2.698811 0.109845 -0.806911 4 6 0 -2.065172 -1.098154 -0.820819 5 1 0 -0.546353 -2.330689 0.078591 6 1 0 -2.551261 2.152080 -0.032926 7 1 0 -3.600510 0.305942 -1.402114 8 1 0 -2.441647 -1.956779 -1.389002 9 6 0 -1.801319 0.640993 1.406532 10 1 0 -1.248865 1.409009 1.998064 11 1 0 -2.757863 0.460276 1.964468 12 6 0 -0.980737 -0.654839 1.372523 13 1 0 -1.472735 -1.418004 2.022825 14 1 0 0.038048 -0.463037 1.791391 15 6 0 1.418710 1.319050 -0.324224 16 6 0 0.380367 0.591657 -1.046916 17 6 0 0.561196 -0.868392 -0.793941 18 6 0 1.848003 -0.904348 0.008742 19 8 0 2.296585 0.380014 0.285740 20 1 0 0.164242 0.911227 -2.073469 21 1 0 0.623886 -1.458188 -1.733723 22 8 0 1.641061 2.489477 -0.064170 23 8 0 2.544186 -1.837864 0.368375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838982 0.7153809 0.5798756 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.3147428858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004017 -0.001638 0.002809 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.407881229160E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.57D-01 Max=9.82D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=7.01D-02 Max=7.34D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.30D-02 Max=2.60D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.68D-03 Max=4.84D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=7.80D-04 Max=6.53D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.35D-04 Max=1.29D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.85D-05 Max=4.70D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=5.87D-06 Max=9.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=1.10D-06 Max=1.15D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=2.09D-07 Max=2.52D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.22D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=5.39D-09 Max=4.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 127.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.025387728 -0.049939616 -0.008787889 2 6 -0.013577026 -0.024185925 0.009853144 3 6 0.012994852 0.007072478 0.002007783 4 6 0.012044652 -0.000508397 0.001146067 5 1 -0.012858829 -0.000960235 0.007029485 6 1 0.011635463 0.001398030 -0.006793218 7 1 0.002331630 0.001945001 -0.004548243 8 1 0.001511278 -0.000890407 -0.002795984 9 6 0.015042832 -0.006393581 -0.013516795 10 1 0.003968704 0.003461570 -0.001299108 11 1 -0.003733073 0.000987706 0.000040065 12 6 0.002147807 0.013573625 -0.009205997 13 1 -0.001951233 -0.001299488 0.001675450 14 1 0.002620008 0.000340063 0.000577060 15 6 -0.018231347 -0.005212570 0.005033158 16 6 0.003721122 0.001783963 -0.013415126 17 6 -0.032903599 0.059458541 0.013878141 18 6 -0.012521569 0.001120206 0.001618760 19 8 0.003128289 -0.001631327 0.002502577 20 1 -0.009058134 0.006941426 0.008128958 21 1 -0.002501730 -0.006252363 0.002590091 22 8 0.007576759 0.004213097 0.000380624 23 8 0.003225414 -0.005021795 0.003900997 ------------------------------------------------------------------- Cartesian Forces: Max 0.059458541 RMS 0.012977911 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033258004 RMS 0.005384584 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02534 0.00112 0.00199 0.00483 0.00706 Eigenvalues --- 0.00918 0.01118 0.01361 0.01388 0.01548 Eigenvalues --- 0.01820 0.02239 0.02716 0.02816 0.02977 Eigenvalues --- 0.03175 0.03294 0.03420 0.03542 0.03739 Eigenvalues --- 0.03924 0.04191 0.04371 0.04810 0.05198 Eigenvalues --- 0.05251 0.06123 0.06683 0.07882 0.08599 Eigenvalues --- 0.08956 0.10664 0.11012 0.11348 0.12357 Eigenvalues --- 0.14139 0.15219 0.16429 0.17128 0.21897 Eigenvalues --- 0.26314 0.29784 0.29909 0.31204 0.32091 Eigenvalues --- 0.32225 0.32619 0.34163 0.35288 0.35434 Eigenvalues --- 0.35901 0.36272 0.36640 0.37588 0.38325 Eigenvalues --- 0.39286 0.41925 0.42806 0.48258 0.58892 Eigenvalues --- 0.64902 1.17986 1.196291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R15 D53 D13 D5 1 0.77829 0.18100 -0.13564 0.12491 -0.12226 D27 D28 D33 R4 D6 1 0.12146 0.12140 -0.12046 0.11801 -0.11415 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02412 -0.03927 -0.02309 -0.02534 2 R2 -0.01763 0.00022 -0.00181 0.00112 3 R3 0.02967 -0.00420 0.00009 0.00199 4 R4 -0.15354 0.11801 -0.00311 0.00483 5 R5 0.04618 -0.06280 -0.00517 0.00706 6 R6 -0.00191 0.00286 0.00206 0.00918 7 R7 0.02466 -0.01541 -0.00173 0.01118 8 R8 -0.68804 0.77829 0.00607 0.01361 9 R9 -0.01571 0.04203 0.00070 0.01388 10 R10 -0.00503 0.00232 0.00815 0.01548 11 R11 -0.00425 0.00382 0.00842 0.01820 12 R12 0.01137 -0.00340 0.00241 0.02239 13 R13 -0.01245 0.00350 -0.01738 0.02716 14 R14 0.00901 -0.00009 -0.00818 0.02816 15 R15 -0.20743 0.18100 -0.01175 0.02977 16 R16 -0.00996 0.00234 0.00624 0.03175 17 R17 -0.00976 0.00018 -0.00783 0.03294 18 R18 0.02853 -0.01577 -0.00692 0.03420 19 R19 -0.01650 0.01687 -0.00884 0.03542 20 R20 -0.00944 0.00099 0.01348 0.03739 21 R21 0.03566 -0.06257 -0.00426 0.03924 22 R22 0.01127 -0.01271 -0.01284 0.04191 23 R23 0.00370 0.00710 -0.01679 0.04371 24 R24 -0.00690 -0.00392 -0.01540 0.04810 25 R25 -0.00132 -0.00761 0.00457 0.05198 26 R26 -0.00918 0.00118 0.01795 0.05251 27 A1 -0.00599 0.00933 -0.00120 0.06123 28 A2 -0.00311 0.00595 -0.01211 0.06683 29 A3 -0.06117 0.02980 0.00683 0.07882 30 A4 -0.00595 0.00988 0.01137 0.08599 31 A5 0.07833 -0.07898 0.01377 0.08956 32 A6 0.01457 0.00869 0.00031 0.10664 33 A7 -0.02844 0.02080 0.00101 0.11012 34 A8 0.00129 0.04079 -0.00895 0.11348 35 A9 0.05601 -0.07744 0.01907 0.12357 36 A10 -0.03293 -0.00207 -0.00299 0.14139 37 A11 -0.03567 0.08827 -0.01129 0.15219 38 A12 0.08801 -0.11072 0.01614 0.16429 39 A13 -0.02170 0.01859 0.00850 0.17128 40 A14 0.00915 0.00881 -0.00490 0.21897 41 A15 0.01262 -0.02740 0.00634 0.26314 42 A16 -0.02728 0.03376 0.00303 0.29784 43 A17 0.01388 -0.00156 0.00604 0.29909 44 A18 0.01342 -0.03230 -0.00379 0.31204 45 A19 0.00214 -0.01431 0.00087 0.32091 46 A20 -0.00173 -0.03004 0.00189 0.32225 47 A21 -0.02739 0.03287 0.00017 0.32619 48 A22 0.00128 0.01201 0.00483 0.34163 49 A23 0.01303 0.00425 0.00087 0.35288 50 A24 0.01478 -0.00675 -0.00054 0.35434 51 A25 -0.00254 0.06082 0.00791 0.35901 52 A26 -0.02088 0.01912 0.00266 0.36272 53 A27 0.00543 -0.00246 -0.00169 0.36640 54 A28 0.00267 -0.00794 0.00659 0.37588 55 A29 0.00602 -0.02284 0.00631 0.38325 56 A30 0.01153 0.01239 -0.00445 0.39286 57 A31 -0.00418 0.00068 0.00164 0.41925 58 A32 0.00824 -0.00938 -0.00332 0.42806 59 A33 -0.02851 0.01468 -0.01639 0.48258 60 A34 0.02202 -0.00644 -0.00790 0.58892 61 A35 -0.02534 0.01867 -0.00314 0.64902 62 A36 0.03946 -0.07279 0.00492 1.17986 63 A37 0.08125 -0.03518 0.00663 1.19629 64 A38 -0.01993 0.01761 0.000001000.00000 65 A39 -0.03748 0.01042 0.000001000.00000 66 A40 -0.01660 0.04094 0.000001000.00000 67 A41 0.02884 0.01110 0.000001000.00000 68 A42 -0.04435 -0.02310 0.000001000.00000 69 A43 0.04634 -0.03157 0.000001000.00000 70 A44 0.00399 0.00460 0.000001000.00000 71 A45 -0.01973 0.02427 0.000001000.00000 72 A46 -0.01535 0.02007 0.000001000.00000 73 A47 0.00019 -0.00529 0.000001000.00000 74 A48 -0.01123 -0.00586 0.000001000.00000 75 A49 0.01215 0.01119 0.000001000.00000 76 A50 0.00941 -0.00802 0.000001000.00000 77 A51 -0.10024 0.08068 0.000001000.00000 78 D1 0.05386 -0.04643 0.000001000.00000 79 D2 0.05266 -0.03832 0.000001000.00000 80 D3 0.06810 -0.07016 0.000001000.00000 81 D4 0.06689 -0.06206 0.000001000.00000 82 D5 0.11486 -0.12226 0.000001000.00000 83 D6 0.11365 -0.11415 0.000001000.00000 84 D7 -0.10039 0.06336 0.000001000.00000 85 D8 -0.10240 0.04507 0.000001000.00000 86 D9 -0.10294 0.04024 0.000001000.00000 87 D10 -0.08648 0.04053 0.000001000.00000 88 D11 -0.08850 0.02224 0.000001000.00000 89 D12 -0.08903 0.01741 0.000001000.00000 90 D13 -0.18216 0.12491 0.000001000.00000 91 D14 -0.18417 0.10661 0.000001000.00000 92 D15 -0.18471 0.10178 0.000001000.00000 93 D16 -0.02997 0.04121 0.000001000.00000 94 D17 -0.02507 0.04427 0.000001000.00000 95 D18 -0.04143 0.02125 0.000001000.00000 96 D19 -0.00993 0.01635 0.000001000.00000 97 D20 -0.00503 0.01940 0.000001000.00000 98 D21 -0.02139 -0.00361 0.000001000.00000 99 D22 0.02682 -0.01118 0.000001000.00000 100 D23 0.03172 -0.00812 0.000001000.00000 101 D24 0.01536 -0.03114 0.000001000.00000 102 D25 0.03128 0.02853 0.000001000.00000 103 D26 0.03480 0.02847 0.000001000.00000 104 D27 -0.07406 0.12146 0.000001000.00000 105 D28 -0.07054 0.12140 0.000001000.00000 106 D29 0.04643 -0.03301 0.000001000.00000 107 D30 0.04995 -0.03307 0.000001000.00000 108 D31 0.03247 -0.10046 0.000001000.00000 109 D32 0.03413 -0.11206 0.000001000.00000 110 D33 0.03466 -0.12046 0.000001000.00000 111 D34 -0.06820 -0.00264 0.000001000.00000 112 D35 -0.06653 -0.01424 0.000001000.00000 113 D36 -0.06600 -0.02264 0.000001000.00000 114 D37 -0.06737 0.02969 0.000001000.00000 115 D38 -0.06571 0.01809 0.000001000.00000 116 D39 -0.06518 0.00969 0.000001000.00000 117 D40 0.00191 0.01632 0.000001000.00000 118 D41 -0.01128 0.00576 0.000001000.00000 119 D42 0.01112 0.01589 0.000001000.00000 120 D43 0.01200 0.01171 0.000001000.00000 121 D44 -0.00119 0.00116 0.000001000.00000 122 D45 0.02121 0.01129 0.000001000.00000 123 D46 0.00723 0.05168 0.000001000.00000 124 D47 -0.00596 0.04112 0.000001000.00000 125 D48 0.01645 0.05125 0.000001000.00000 126 D49 0.01720 -0.02753 0.000001000.00000 127 D50 0.01844 -0.03563 0.000001000.00000 128 D51 0.01365 -0.02792 0.000001000.00000 129 D52 0.01489 -0.03603 0.000001000.00000 130 D53 0.12365 -0.13564 0.000001000.00000 131 D54 0.12383 -0.09933 0.000001000.00000 132 D55 0.09942 -0.10001 0.000001000.00000 133 D56 0.04750 0.03573 0.000001000.00000 134 D57 0.05009 0.04237 0.000001000.00000 135 D58 0.04500 0.04765 0.000001000.00000 136 D59 0.05466 0.02734 0.000001000.00000 137 D60 0.05725 0.03397 0.000001000.00000 138 D61 0.05216 0.03926 0.000001000.00000 139 D62 0.03787 0.01436 0.000001000.00000 140 D63 0.04046 0.02100 0.000001000.00000 141 D64 0.03537 0.02628 0.000001000.00000 142 D65 0.06148 0.02535 0.000001000.00000 143 D66 0.00476 -0.05373 0.000001000.00000 144 D67 -0.01793 0.01347 0.000001000.00000 145 D68 0.06830 -0.07940 0.000001000.00000 146 D69 -0.02077 -0.03750 0.000001000.00000 147 D70 -0.04345 0.02970 0.000001000.00000 148 D71 0.04277 -0.06317 0.000001000.00000 149 D72 0.00825 -0.01462 0.000001000.00000 150 D73 0.02491 -0.02577 0.000001000.00000 151 D74 0.00126 -0.01820 0.000001000.00000 152 D75 0.03694 0.00096 0.000001000.00000 153 D76 0.06292 -0.03832 0.000001000.00000 154 D77 -0.01673 -0.02565 0.000001000.00000 155 D78 0.01895 -0.00649 0.000001000.00000 156 D79 0.04494 -0.04576 0.000001000.00000 157 D80 -0.11388 0.05266 0.000001000.00000 158 D81 -0.07820 0.07181 0.000001000.00000 159 D82 -0.05222 0.03254 0.000001000.00000 160 D83 0.06136 -0.00788 0.000001000.00000 161 D84 0.15848 -0.09781 0.000001000.00000 162 D85 -0.03162 -0.00993 0.000001000.00000 163 D86 -0.05193 -0.01112 0.000001000.00000 164 D87 -0.01324 -0.00347 0.000001000.00000 165 D88 -0.03355 -0.00466 0.000001000.00000 166 D89 -0.04227 0.03879 0.000001000.00000 167 D90 -0.06258 0.03760 0.000001000.00000 168 D91 0.00330 0.01222 0.000001000.00000 169 D92 0.01956 0.01257 0.000001000.00000 RFO step: Lambda0=1.366613893D-02 Lambda=-4.00439800D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.04299165 RMS(Int)= 0.00164622 Iteration 2 RMS(Cart)= 0.00207950 RMS(Int)= 0.00076040 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00076040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77355 -0.00952 0.00000 -0.01735 -0.01692 2.75663 R2 2.14253 0.00167 0.00000 0.00248 0.00248 2.14501 R3 2.87296 -0.00386 0.00000 -0.00105 -0.00100 2.87196 R4 3.10467 -0.03326 0.00000 -0.06404 -0.06304 3.04163 R5 2.69537 -0.00859 0.00000 -0.03616 -0.03620 2.65918 R6 2.07395 0.00074 0.00000 0.00297 0.00297 2.07692 R7 2.82950 -0.00372 0.00000 -0.01910 -0.01949 2.81001 R8 5.32502 -0.02734 0.00000 0.21115 0.20965 5.53467 R9 2.57790 0.00552 0.00000 0.01837 0.01873 2.59663 R10 2.07507 0.00121 0.00000 0.00368 0.00368 2.07875 R11 2.07164 0.00109 0.00000 0.00304 0.00304 2.07468 R12 2.10852 0.00619 0.00000 0.00835 0.00818 2.11670 R13 2.12031 0.00317 0.00000 0.00823 0.00823 2.12854 R14 2.89917 -0.00222 0.00000 -0.00999 -0.00990 2.88927 R15 8.19846 -0.00860 0.00000 0.01389 0.01451 8.21297 R16 2.11056 0.00285 0.00000 0.00582 0.00582 2.11638 R17 2.11292 0.00260 0.00000 0.00476 0.00476 2.11768 R18 2.75767 -0.00394 0.00000 -0.01527 -0.01473 2.74294 R19 2.68880 0.00011 0.00000 0.01219 0.01254 2.70134 R20 2.30436 0.00729 0.00000 0.00470 0.00470 2.30906 R21 2.82097 -0.00712 0.00000 -0.03051 -0.03045 2.79053 R22 2.07237 0.00248 0.00000 -0.00569 -0.00613 2.06625 R23 2.86682 -0.00163 0.00000 0.00497 0.00440 2.87122 R24 2.10005 0.00106 0.00000 0.00549 0.00549 2.10553 R25 2.62362 -0.00166 0.00000 -0.00353 -0.00386 2.61976 R26 2.30319 0.00651 0.00000 0.00386 0.00386 2.30705 A1 1.93816 -0.00137 0.00000 0.00041 0.00138 1.93954 A2 1.96592 0.00577 0.00000 0.02128 0.01907 1.98500 A3 2.02087 -0.01149 0.00000 -0.04993 -0.04923 1.97164 A4 1.88780 -0.00119 0.00000 -0.00342 -0.00315 1.88465 A5 1.60882 0.01182 0.00000 0.05289 0.05287 1.66169 A6 2.00603 -0.00215 0.00000 -0.01296 -0.01293 1.99310 A7 2.08971 0.00060 0.00000 0.01644 0.01423 2.10394 A8 1.98284 0.00492 0.00000 0.04724 0.04406 2.02690 A9 1.54545 -0.00501 0.00000 -0.05932 -0.05809 1.48735 A10 2.03500 0.00059 0.00000 0.00600 0.00409 2.03909 A11 2.06111 -0.00502 0.00000 -0.01075 -0.01050 2.05062 A12 1.64187 0.00126 0.00000 -0.03646 -0.03575 1.60612 A13 2.05308 0.00078 0.00000 0.01583 0.01467 2.06776 A14 2.09576 -0.00086 0.00000 0.00018 0.00073 2.09649 A15 2.13416 0.00008 0.00000 -0.01581 -0.01526 2.11890 A16 2.05760 -0.00152 0.00000 0.01161 0.01086 2.06846 A17 2.08506 -0.00016 0.00000 -0.00072 -0.00043 2.08464 A18 2.14044 0.00168 0.00000 -0.01066 -0.01036 2.13008 A19 1.96182 0.00111 0.00000 -0.00327 -0.00335 1.95847 A20 1.87554 -0.00055 0.00000 -0.01508 -0.01486 1.86068 A21 1.96480 0.00017 0.00000 0.01657 0.01596 1.98076 A22 1.84351 -0.00043 0.00000 -0.00063 -0.00060 1.84291 A23 1.90531 0.00020 0.00000 0.00644 0.00654 1.91185 A24 1.90812 -0.00059 0.00000 -0.00574 -0.00554 1.90259 A25 1.14259 -0.00285 0.00000 0.02132 0.02123 1.16382 A26 1.97677 -0.00003 0.00000 0.01463 0.01364 1.99041 A27 1.88781 -0.00080 0.00000 -0.00434 -0.00409 1.88372 A28 1.90338 0.00109 0.00000 -0.00057 -0.00022 1.90316 A29 1.90565 -0.00001 0.00000 -0.00852 -0.00825 1.89740 A30 1.91151 -0.00049 0.00000 -0.00125 -0.00097 1.91054 A31 1.87599 0.00026 0.00000 -0.00070 -0.00087 1.87512 A32 1.89900 0.00071 0.00000 -0.00015 0.00069 1.89969 A33 2.36569 0.00373 0.00000 0.01515 0.01474 2.38043 A34 2.01477 -0.00452 0.00000 -0.01536 -0.01579 1.99898 A35 1.93608 -0.00368 0.00000 -0.01786 -0.01814 1.91794 A36 1.80300 -0.00719 0.00000 -0.06828 -0.06879 1.73421 A37 1.69809 0.00273 0.00000 -0.01015 -0.00888 1.68921 A38 1.89379 0.00151 0.00000 0.00537 0.00337 1.89716 A39 2.04716 0.00320 0.00000 0.03310 0.03175 2.07892 A40 2.05728 0.00120 0.00000 0.03468 0.03303 2.09031 A41 1.76982 0.01360 0.00000 0.07656 0.07783 1.84765 A42 2.06071 -0.01007 0.00000 -0.06810 -0.06943 1.99129 A43 1.90128 -0.00362 0.00000 -0.02295 -0.02522 1.87606 A44 1.78810 -0.00070 0.00000 0.00473 0.00651 1.79461 A45 1.96342 -0.00069 0.00000 0.01097 0.01076 1.97417 A46 1.96819 0.00304 0.00000 0.01110 0.00920 1.97739 A47 1.93660 0.00154 0.00000 -0.00494 -0.00580 1.93081 A48 2.29000 0.00193 0.00000 0.00536 0.00576 2.29577 A49 2.05458 -0.00353 0.00000 0.00015 0.00057 2.05515 A50 1.90250 -0.00326 0.00000 -0.00682 -0.00681 1.89569 A51 0.67475 -0.00388 0.00000 0.02619 0.02603 0.70078 D1 2.91195 -0.00421 0.00000 -0.04834 -0.04866 2.86329 D2 -0.21596 -0.00418 0.00000 -0.06682 -0.06712 -0.28308 D3 0.79149 -0.00576 0.00000 -0.05926 -0.05929 0.73221 D4 -2.33642 -0.00572 0.00000 -0.07774 -0.07775 -2.41417 D5 -1.56716 0.00356 0.00000 -0.00894 -0.00912 -1.57628 D6 1.58811 0.00360 0.00000 -0.02742 -0.02758 1.56053 D7 -0.66351 0.00516 0.00000 0.05933 0.05951 -0.60400 D8 1.45120 0.00456 0.00000 0.05493 0.05494 1.50614 D9 -2.79679 0.00502 0.00000 0.05140 0.05155 -2.74524 D10 -2.81233 0.00391 0.00000 0.04712 0.04718 -2.76515 D11 -0.69763 0.00332 0.00000 0.04271 0.04261 -0.65502 D12 1.33757 0.00378 0.00000 0.03918 0.03922 1.37679 D13 1.70210 -0.00850 0.00000 -0.00806 -0.00803 1.69407 D14 -2.46638 -0.00910 0.00000 -0.01246 -0.01260 -2.47898 D15 -0.43118 -0.00864 0.00000 -0.01599 -0.01599 -0.44717 D16 1.13313 -0.00186 0.00000 -0.00889 -0.00795 1.12519 D17 3.06879 0.00188 0.00000 0.01785 0.01679 3.08557 D18 -0.94042 -0.00639 0.00000 -0.05022 -0.04898 -0.98940 D19 3.13467 0.00004 0.00000 0.00745 0.00771 -3.14080 D20 -1.21286 0.00377 0.00000 0.03419 0.03245 -1.18041 D21 1.06112 -0.00449 0.00000 -0.03387 -0.03332 1.02780 D22 -1.20761 0.00429 0.00000 0.02790 0.02829 -1.17932 D23 0.72804 0.00803 0.00000 0.05464 0.05302 0.78107 D24 3.00203 -0.00024 0.00000 -0.01342 -0.01274 2.98928 D25 2.98375 -0.00361 0.00000 -0.01174 -0.01249 2.97126 D26 -0.17803 -0.00348 0.00000 -0.00122 -0.00176 -0.17979 D27 -0.78056 0.00628 0.00000 0.10023 0.10139 -0.67917 D28 2.34085 0.00641 0.00000 0.11076 0.11212 2.45296 D29 0.85672 0.00549 0.00000 0.03473 0.03334 0.89007 D30 -2.30505 0.00561 0.00000 0.04526 0.04407 -2.26099 D31 2.99335 -0.00427 0.00000 -0.07129 -0.07260 2.92075 D32 -1.26891 -0.00453 0.00000 -0.08305 -0.08404 -1.35295 D33 0.83302 -0.00553 0.00000 -0.09015 -0.09127 0.74176 D34 -0.75038 0.00522 0.00000 0.04028 0.04006 -0.71032 D35 1.27055 0.00497 0.00000 0.02853 0.02862 1.29917 D36 -2.91071 0.00397 0.00000 0.02143 0.02139 -2.88932 D37 1.41918 0.00029 0.00000 0.00610 0.00641 1.42559 D38 -2.84309 0.00004 0.00000 -0.00565 -0.00502 -2.84811 D39 -0.74115 -0.00096 0.00000 -0.01275 -0.01225 -0.75341 D40 -3.00066 -0.00074 0.00000 0.01273 0.01224 -2.98842 D41 -0.97467 -0.00454 0.00000 -0.02605 -0.02577 -1.00044 D42 1.13666 -0.00439 0.00000 -0.01248 -0.01202 1.12464 D43 1.13078 0.00327 0.00000 0.03370 0.03291 1.16369 D44 -3.12641 -0.00053 0.00000 -0.00509 -0.00510 -3.13151 D45 -1.01508 -0.00038 0.00000 0.00848 0.00865 -1.00644 D46 -1.01854 0.00387 0.00000 0.05602 0.05574 -0.96279 D47 1.00745 0.00007 0.00000 0.01723 0.01774 1.02519 D48 3.11878 0.00022 0.00000 0.03081 0.03148 -3.13292 D49 -0.05615 -0.00034 0.00000 -0.02847 -0.02850 -0.08466 D50 3.07129 -0.00039 0.00000 -0.00927 -0.00945 3.06184 D51 3.10610 -0.00046 0.00000 -0.03946 -0.03957 3.06652 D52 -0.04964 -0.00051 0.00000 -0.02026 -0.02052 -0.07016 D53 -0.80437 0.00222 0.00000 -0.04040 -0.04040 -0.84477 D54 -2.84451 0.00257 0.00000 -0.02020 -0.02052 -2.86503 D55 1.38871 0.00339 0.00000 -0.01633 -0.01696 1.37174 D56 -0.10674 -0.00056 0.00000 0.01579 0.01562 -0.09111 D57 -2.21136 0.00049 0.00000 0.01768 0.01774 -2.19362 D58 2.02201 0.00046 0.00000 0.02419 0.02408 2.04609 D59 -2.29809 -0.00227 0.00000 0.00316 0.00310 -2.29499 D60 1.88048 -0.00122 0.00000 0.00505 0.00521 1.88569 D61 -0.16934 -0.00125 0.00000 0.01156 0.01156 -0.15778 D62 1.97634 -0.00154 0.00000 0.00352 0.00328 1.97963 D63 -0.12828 -0.00049 0.00000 0.00541 0.00539 -0.12288 D64 -2.17810 -0.00052 0.00000 0.01193 0.01174 -2.16636 D65 -1.69254 0.00358 0.00000 0.02750 0.02847 -1.66407 D66 2.04347 -0.00766 0.00000 -0.06960 -0.06975 1.97372 D67 0.07440 0.00200 0.00000 0.01817 0.01848 0.09288 D68 -2.31105 -0.00481 0.00000 -0.07504 -0.07508 -2.38613 D69 -0.99739 -0.00637 0.00000 -0.06360 -0.06381 -1.06120 D70 -2.96645 0.00329 0.00000 0.02417 0.02441 -2.94204 D71 0.93128 -0.00352 0.00000 -0.06904 -0.06915 0.86213 D72 -0.02243 -0.00098 0.00000 -0.00995 -0.01016 -0.03260 D73 3.04109 -0.00152 0.00000 -0.01282 -0.01290 3.02819 D74 -0.00978 -0.00076 0.00000 -0.00831 -0.00890 -0.01868 D75 -2.14641 0.00521 0.00000 0.03443 0.03346 -2.11296 D76 2.01865 0.00236 0.00000 0.01261 0.01256 2.03121 D77 2.04604 -0.00792 0.00000 -0.06071 -0.06066 1.98538 D78 -0.09059 -0.00195 0.00000 -0.01797 -0.01831 -0.10891 D79 -2.20872 -0.00480 0.00000 -0.03978 -0.03920 -2.24793 D80 -1.85670 -0.00007 0.00000 0.03224 0.03286 -1.82385 D81 2.28985 0.00589 0.00000 0.07498 0.07521 2.36506 D82 0.17172 0.00304 0.00000 0.05317 0.05432 0.22604 D83 -1.69336 0.00475 0.00000 0.02728 0.02756 -1.66579 D84 2.27543 -0.00296 0.00000 -0.06219 -0.06373 2.21170 D85 -1.84555 -0.01026 0.00000 -0.05454 -0.05446 -1.90001 D86 1.36700 -0.00922 0.00000 -0.06453 -0.06462 1.30238 D87 0.07984 0.00142 0.00000 0.01194 0.01215 0.09199 D88 -2.99080 0.00246 0.00000 0.00195 0.00199 -2.98881 D89 2.19469 0.00171 0.00000 0.03373 0.03415 2.22884 D90 -0.87595 0.00275 0.00000 0.02373 0.02399 -0.85196 D91 -0.03809 -0.00026 0.00000 -0.00114 -0.00104 -0.03913 D92 3.04321 -0.00093 0.00000 0.00762 0.00784 3.05105 Item Value Threshold Converged? Maximum Force 0.033258 0.000450 NO RMS Force 0.005385 0.000300 NO Maximum Displacement 0.209962 0.001800 NO RMS Displacement 0.043351 0.001200 NO Predicted change in Energy=-1.253111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938428 -1.170375 -0.104735 2 6 0 -1.550144 1.484854 0.217389 3 6 0 -2.344296 0.735726 -0.670457 4 6 0 -2.087568 -0.607424 -0.805090 5 1 0 -1.003223 -2.302582 -0.056325 6 1 0 -1.615646 2.581804 0.235747 7 1 0 -3.155067 1.223390 -1.231608 8 1 0 -2.715912 -1.261434 -1.423783 9 6 0 -1.180373 0.813145 1.491449 10 1 0 -0.374957 1.363435 2.042022 11 1 0 -2.088497 0.861110 2.156078 12 6 0 -0.770554 -0.648978 1.312897 13 1 0 -1.397831 -1.283212 1.990051 14 1 0 0.297663 -0.778300 1.625942 15 6 0 1.955723 0.603486 -0.496435 16 6 0 0.721504 0.289502 -1.192836 17 6 0 0.409828 -1.138625 -0.983306 18 6 0 1.639581 -1.648225 -0.250810 19 8 0 2.501371 -0.602750 0.042731 20 1 0 0.527130 0.750573 -2.165038 21 1 0 0.204123 -1.685173 -1.932207 22 8 0 2.567064 1.616973 -0.192876 23 8 0 1.992626 -2.777509 0.050054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.743757 0.000000 3 C 2.435104 1.407175 0.000000 4 C 1.458744 2.389962 1.374077 0.000000 5 H 1.135092 3.836498 3.377418 2.147094 0.000000 6 H 3.827976 1.099057 2.181774 3.387806 4.931287 7 H 3.451586 2.178012 1.100025 2.161794 4.294671 8 H 2.215318 3.405079 2.166621 1.097874 2.426363 9 C 2.557478 1.486994 2.456532 2.848703 3.483495 10 H 3.368421 2.173728 3.410258 3.863078 4.270534 11 H 3.249749 2.106512 2.840854 3.305315 4.010174 12 C 1.519775 2.522130 2.885787 2.494418 2.159470 13 H 2.147536 3.290550 3.471341 2.957234 2.320018 14 H 2.162611 3.243498 3.813879 3.410050 2.616440 15 C 3.417033 3.684759 4.305570 4.231993 4.170646 16 C 2.463855 2.928820 3.141835 2.974174 3.314399 17 C 1.609561 3.487951 3.346082 2.559477 2.052024 18 C 2.625987 4.495525 4.661610 3.909236 2.729545 19 O 3.489436 4.561071 5.077465 4.666603 3.896334 20 H 3.175335 3.245026 3.237141 3.245037 4.013777 21 H 2.215873 4.212753 3.734596 2.771964 2.314694 22 O 4.479459 4.139707 5.012598 5.195031 5.303631 23 O 3.346328 5.544994 5.627686 4.699842 3.035125 6 7 8 9 10 6 H 0.000000 7 H 2.523536 0.000000 8 H 4.328407 2.530640 0.000000 9 C 2.212329 3.388621 3.893628 0.000000 10 H 2.507262 4.297124 4.937795 1.120109 0.000000 11 H 2.621458 3.570046 4.208830 1.126375 1.789289 12 C 3.508901 3.958051 3.413055 1.528933 2.176678 13 H 4.250102 4.444099 3.659519 2.165780 2.837906 14 H 4.108977 4.908533 4.314612 2.176092 2.283105 15 C 4.147831 5.200474 5.114888 3.718970 3.528931 16 C 3.571802 3.987662 3.778171 3.331175 3.580484 17 C 4.407973 4.283601 3.159012 3.530235 4.003599 18 C 5.359700 5.674221 4.527228 4.128674 4.287836 19 O 5.208499 6.078982 5.459357 4.202236 4.017003 20 H 3.702521 3.827978 3.887796 4.036011 4.346116 21 H 5.120417 4.498303 2.994104 4.458682 5.042206 22 O 4.313893 5.828949 6.140863 4.186452 3.703315 23 O 6.463462 6.644440 5.161493 5.003833 5.169217 11 12 13 14 15 11 H 0.000000 12 C 2.174464 0.000000 13 H 2.258916 1.119940 0.000000 14 H 2.943207 1.120628 1.806159 0.000000 15 C 4.843336 3.503560 4.581327 3.027041 0.000000 16 C 4.408862 3.063606 4.134704 3.043904 1.451501 17 C 4.482889 2.627852 3.482727 2.636397 2.379451 18 C 5.097885 3.041780 3.792171 2.465707 2.287025 19 O 5.260799 3.510122 4.411220 2.719137 1.429489 20 H 5.052303 3.967211 5.010641 4.094098 2.201534 21 H 5.334204 3.543218 4.255812 3.673090 3.219861 22 O 5.269075 4.305994 5.375559 3.767707 1.221901 23 O 5.859219 3.709526 4.182309 3.058293 3.425075 16 17 18 19 20 16 C 0.000000 17 C 1.476683 0.000000 18 C 2.342022 1.519386 0.000000 19 O 2.343217 2.390496 1.386315 0.000000 20 H 1.093410 2.231440 3.264361 3.256280 0.000000 21 H 2.171105 1.114200 2.211108 3.217044 2.468077 22 O 2.483584 3.587725 3.394864 2.233158 2.966716 23 O 3.545008 2.501804 1.220836 2.233484 4.416070 21 22 23 21 H 0.000000 22 O 4.417344 0.000000 23 O 2.884666 4.438520 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 -0.816674 -1.238501 -0.039109 2 6 0 -2.219767 1.115241 0.100301 3 6 0 -2.681291 0.132975 -0.795406 4 6 0 -2.023846 -1.072747 -0.841104 5 1 0 -0.542398 -2.334969 0.065605 6 1 0 -2.612528 2.140749 0.055625 7 1 0 -3.554951 0.333976 -1.432880 8 1 0 -2.377120 -1.905654 -1.463029 9 6 0 -1.765464 0.627835 1.429660 10 1 0 -1.207437 1.413466 2.000654 11 1 0 -2.694812 0.419306 2.030949 12 6 0 -0.923367 -0.646193 1.356422 13 1 0 -1.382015 -1.418962 2.024804 14 1 0 0.106810 -0.435715 1.744033 15 6 0 1.433308 1.315758 -0.338208 16 6 0 0.407998 0.620623 -1.094768 17 6 0 0.523820 -0.827421 -0.829536 18 6 0 1.789142 -0.916914 0.006817 19 8 0 2.272151 0.349311 0.298786 20 1 0 0.160246 0.970112 -2.100760 21 1 0 0.565751 -1.440327 -1.759068 22 8 0 1.687011 2.475927 -0.050660 23 8 0 2.440249 -1.875977 0.389830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2753310 0.7266939 0.5903731 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.4970075342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005147 -0.001315 0.004274 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.163805427527E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.73D-01 Max=1.04D+01 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=7.16D-02 Max=7.69D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.34D-02 Max=2.75D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.83D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=7.36D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.11D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.14D-05 Max=3.20D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=4.33D-06 Max=6.72D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=9.39D-07 Max=1.37D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=2.16D-07 Max=3.68D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.46D-08 Max=2.12D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=3.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 133.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.016977055 -0.037790939 -0.005525938 2 6 -0.010776741 -0.015331210 0.008471898 3 6 0.007435939 0.002633518 -0.000243895 4 6 0.004249445 0.001812563 0.002536293 5 1 -0.009916907 0.000001012 0.005628172 6 1 0.008710562 0.001134287 -0.005427870 7 1 0.002930112 0.001495199 -0.004159546 8 1 0.001763081 -0.000134238 -0.002606624 9 6 0.011957192 -0.004004021 -0.007980167 10 1 0.002277215 0.001869834 -0.002220276 11 1 -0.001973201 0.000991559 0.000173405 12 6 0.000232623 0.009816532 -0.005330947 13 1 -0.000616186 -0.000895827 0.001068228 14 1 0.001267639 0.000495761 0.000550926 15 6 -0.011566143 -0.001843475 0.006432880 16 6 0.005597735 0.001091779 -0.011898675 17 6 -0.022352568 0.039006734 0.007925036 18 6 -0.005446561 -0.000721133 -0.000464163 19 8 0.001321860 -0.000539729 0.002021233 20 1 -0.007968628 0.006469105 0.007661472 21 1 0.000085846 -0.004934999 0.001634640 22 8 0.004805386 0.001626766 -0.001251569 23 8 0.001005247 -0.002249077 0.003005485 ------------------------------------------------------------------- Cartesian Forces: Max 0.039006734 RMS 0.009018328 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017884946 RMS 0.003433315 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01848 0.00083 0.00192 0.00463 0.00712 Eigenvalues --- 0.00886 0.01089 0.01320 0.01516 0.01563 Eigenvalues --- 0.01769 0.02221 0.02821 0.02898 0.03119 Eigenvalues --- 0.03189 0.03262 0.03526 0.03616 0.03852 Eigenvalues --- 0.03952 0.04166 0.04624 0.04920 0.05295 Eigenvalues --- 0.05699 0.06272 0.06909 0.08130 0.08565 Eigenvalues --- 0.09430 0.10793 0.11141 0.11704 0.12541 Eigenvalues --- 0.14100 0.16080 0.16915 0.18939 0.22842 Eigenvalues --- 0.26989 0.29763 0.30215 0.31291 0.31942 Eigenvalues --- 0.32224 0.32469 0.34766 0.34997 0.35378 Eigenvalues --- 0.35980 0.36273 0.37491 0.38393 0.38506 Eigenvalues --- 0.39369 0.42719 0.45254 0.49069 0.59503 Eigenvalues --- 0.64259 1.16645 1.185541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R15 D53 D13 D5 1 0.76369 0.19244 -0.13396 0.12958 -0.12957 D27 D33 D28 D32 D6 1 0.12562 -0.12463 0.12291 -0.11791 -0.11673 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02627 -0.03853 -0.01422 -0.01848 2 R2 -0.01657 0.00302 -0.00172 0.00083 3 R3 0.03063 -0.00418 -0.00025 0.00192 4 R4 -0.14817 0.08518 -0.00437 0.00463 5 R5 0.05025 -0.05443 -0.00461 0.00712 6 R6 -0.00234 0.00268 0.00174 0.00886 7 R7 0.02662 -0.00924 0.00223 0.01089 8 R8 -0.69439 0.76369 0.00235 0.01320 9 R9 -0.01970 0.04238 0.00605 0.01516 10 R10 -0.00536 0.00160 0.00492 0.01563 11 R11 -0.00452 0.00371 0.00819 0.01769 12 R12 0.01071 -0.00247 0.00609 0.02221 13 R13 -0.01314 0.00258 0.00032 0.02821 14 R14 0.01000 -0.00045 0.00765 0.02898 15 R15 -0.18520 0.19244 -0.00442 0.03119 16 R16 -0.01031 0.00255 -0.01063 0.03189 17 R17 -0.00995 0.00006 -0.00302 0.03262 18 R18 0.02959 -0.01258 -0.00109 0.03526 19 R19 -0.01763 0.01538 -0.00768 0.03616 20 R20 -0.00960 0.00032 -0.00568 0.03852 21 R21 0.04174 -0.05171 -0.00441 0.03952 22 R22 0.01411 -0.00977 -0.01041 0.04166 23 R23 0.00240 0.00648 -0.01241 0.04624 24 R24 -0.00737 -0.00296 -0.00919 0.04920 25 R25 -0.00071 -0.00703 0.00047 0.05295 26 R26 -0.00918 0.00107 -0.01426 0.05699 27 A1 -0.00608 0.00614 0.00385 0.06272 28 A2 -0.00334 0.00836 -0.00702 0.06909 29 A3 -0.05272 0.02563 0.00580 0.08130 30 A4 -0.00921 0.00647 0.00699 0.08565 31 A5 0.06371 -0.07201 0.00705 0.09430 32 A6 0.01920 0.01197 0.00076 0.10793 33 A7 -0.02695 0.01650 -0.00073 0.11141 34 A8 -0.00035 0.03466 0.00013 0.11704 35 A9 0.05820 -0.07734 0.01038 0.12541 36 A10 -0.02879 -0.00739 -0.00171 0.14100 37 A11 -0.03076 0.09844 0.00136 0.16080 38 A12 0.09142 -0.10736 0.00414 0.16915 39 A13 -0.02283 0.01615 -0.01349 0.18939 40 A14 0.00805 0.00977 -0.00391 0.22842 41 A15 0.01480 -0.02594 0.00385 0.26989 42 A16 -0.02737 0.03135 0.00322 0.29763 43 A17 0.01276 -0.00075 0.00251 0.30215 44 A18 0.01462 -0.03054 0.00092 0.31291 45 A19 0.00553 -0.01318 0.00142 0.31942 46 A20 0.00026 -0.02453 -0.00006 0.32224 47 A21 -0.03103 0.02926 -0.00118 0.32469 48 A22 0.00072 0.01027 0.00126 0.34766 49 A23 0.01075 0.00228 -0.00013 0.34997 50 A24 0.01625 -0.00613 0.00088 0.35378 51 A25 -0.01030 0.05920 0.00294 0.35980 52 A26 -0.02021 0.01814 0.00162 0.36273 53 A27 0.00524 -0.00496 -0.00055 0.37491 54 A28 0.00184 -0.00482 0.00369 0.38393 55 A29 0.00675 -0.02062 0.00232 0.38506 56 A30 0.01032 0.01082 0.00435 0.39369 57 A31 -0.00325 0.00023 0.00134 0.42719 58 A32 0.00817 -0.00899 -0.00270 0.45254 59 A33 -0.02947 0.01407 -0.00752 0.49069 60 A34 0.02308 -0.00591 -0.00307 0.59503 61 A35 -0.02413 0.01975 -0.00177 0.64259 62 A36 0.05231 -0.08233 0.00239 1.16645 63 A37 0.07925 -0.02739 0.00312 1.18554 64 A38 -0.02014 0.01520 0.000001000.00000 65 A39 -0.03669 0.00980 0.000001000.00000 66 A40 -0.01711 0.03603 0.000001000.00000 67 A41 0.01084 0.01895 0.000001000.00000 68 A42 -0.03078 -0.02750 0.000001000.00000 69 A43 0.05295 -0.03040 0.000001000.00000 70 A44 0.00269 0.00306 0.000001000.00000 71 A45 -0.02519 0.02110 0.000001000.00000 72 A46 -0.01386 0.01773 0.000001000.00000 73 A47 0.00142 -0.00397 0.000001000.00000 74 A48 -0.01150 -0.00615 0.000001000.00000 75 A49 0.01084 0.01017 0.000001000.00000 76 A50 0.01039 -0.00643 0.000001000.00000 77 A51 -0.10220 0.07615 0.000001000.00000 78 D1 0.05886 -0.05955 0.000001000.00000 79 D2 0.06108 -0.04670 0.000001000.00000 80 D3 0.07805 -0.07885 0.000001000.00000 81 D4 0.08027 -0.06600 0.000001000.00000 82 D5 0.10484 -0.12957 0.000001000.00000 83 D6 0.10706 -0.11673 0.000001000.00000 84 D7 -0.10915 0.07163 0.000001000.00000 85 D8 -0.10984 0.05357 0.000001000.00000 86 D9 -0.10985 0.04857 0.000001000.00000 87 D10 -0.09214 0.05315 0.000001000.00000 88 D11 -0.09284 0.03509 0.000001000.00000 89 D12 -0.09285 0.03009 0.000001000.00000 90 D13 -0.17131 0.12958 0.000001000.00000 91 D14 -0.17200 0.11153 0.000001000.00000 92 D15 -0.17201 0.10653 0.000001000.00000 93 D16 -0.02091 0.04370 0.000001000.00000 94 D17 -0.02628 0.04526 0.000001000.00000 95 D18 -0.02492 0.02463 0.000001000.00000 96 D19 -0.01107 0.02144 0.000001000.00000 97 D20 -0.01644 0.02300 0.000001000.00000 98 D21 -0.01508 0.00237 0.000001000.00000 99 D22 0.01730 -0.00554 0.000001000.00000 100 D23 0.01193 -0.00399 0.000001000.00000 101 D24 0.01329 -0.02461 0.000001000.00000 102 D25 0.03154 0.03660 0.000001000.00000 103 D26 0.03262 0.03388 0.000001000.00000 104 D27 -0.09305 0.12562 0.000001000.00000 105 D28 -0.09197 0.12291 0.000001000.00000 106 D29 0.03766 -0.03518 0.000001000.00000 107 D30 0.03874 -0.03790 0.000001000.00000 108 D31 0.04745 -0.10886 0.000001000.00000 109 D32 0.05135 -0.11791 0.000001000.00000 110 D33 0.05324 -0.12463 0.000001000.00000 111 D34 -0.07224 -0.01667 0.000001000.00000 112 D35 -0.06834 -0.02571 0.000001000.00000 113 D36 -0.06645 -0.03244 0.000001000.00000 114 D37 -0.06211 0.02988 0.000001000.00000 115 D38 -0.05821 0.02084 0.000001000.00000 116 D39 -0.05632 0.01411 0.000001000.00000 117 D40 0.00090 0.01686 0.000001000.00000 118 D41 -0.00529 0.00196 0.000001000.00000 119 D42 0.01075 0.01225 0.000001000.00000 120 D43 0.00619 0.01893 0.000001000.00000 121 D44 0.00000 0.00403 0.000001000.00000 122 D45 0.01604 0.01432 0.000001000.00000 123 D46 -0.00648 0.05990 0.000001000.00000 124 D47 -0.01267 0.04500 0.000001000.00000 125 D48 0.00337 0.05529 0.000001000.00000 126 D49 0.02181 -0.02358 0.000001000.00000 127 D50 0.01954 -0.03687 0.000001000.00000 128 D51 0.02076 -0.02103 0.000001000.00000 129 D52 0.01849 -0.03432 0.000001000.00000 130 D53 0.12563 -0.13396 0.000001000.00000 131 D54 0.12209 -0.10405 0.000001000.00000 132 D55 0.09732 -0.10359 0.000001000.00000 133 D56 0.04384 0.03022 0.000001000.00000 134 D57 0.04556 0.03944 0.000001000.00000 135 D58 0.03982 0.04485 0.000001000.00000 136 D59 0.05146 0.02369 0.000001000.00000 137 D60 0.05317 0.03292 0.000001000.00000 138 D61 0.04744 0.03832 0.000001000.00000 139 D62 0.03573 0.01357 0.000001000.00000 140 D63 0.03745 0.02279 0.000001000.00000 141 D64 0.03171 0.02820 0.000001000.00000 142 D65 0.04561 0.03240 0.000001000.00000 143 D66 0.01880 -0.06225 0.000001000.00000 144 D67 -0.02084 0.01679 0.000001000.00000 145 D68 0.08167 -0.07738 0.000001000.00000 146 D69 -0.00657 -0.05069 0.000001000.00000 147 D70 -0.04621 0.02835 0.000001000.00000 148 D71 0.05631 -0.06582 0.000001000.00000 149 D72 0.01035 -0.01589 0.000001000.00000 150 D73 0.02618 -0.02322 0.000001000.00000 151 D74 0.00257 -0.02169 0.000001000.00000 152 D75 0.03130 -0.00028 0.000001000.00000 153 D76 0.06006 -0.03527 0.000001000.00000 154 D77 -0.00750 -0.03164 0.000001000.00000 155 D78 0.02123 -0.01023 0.000001000.00000 156 D79 0.04999 -0.04522 0.000001000.00000 157 D80 -0.11947 0.05158 0.000001000.00000 158 D81 -0.09075 0.07298 0.000001000.00000 159 D82 -0.06199 0.03799 0.000001000.00000 160 D83 0.04805 -0.01115 0.000001000.00000 161 D84 0.16435 -0.10645 0.000001000.00000 162 D85 -0.01439 -0.01244 0.000001000.00000 163 D86 -0.03064 -0.01371 0.000001000.00000 164 D87 -0.01381 -0.00055 0.000001000.00000 165 D88 -0.03006 -0.00181 0.000001000.00000 166 D89 -0.05023 0.03677 0.000001000.00000 167 D90 -0.06648 0.03550 0.000001000.00000 168 D91 0.00212 0.01102 0.000001000.00000 169 D92 0.01504 0.01154 0.000001000.00000 RFO step: Lambda0=7.717666482D-03 Lambda=-2.31637171D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.04070396 RMS(Int)= 0.00203421 Iteration 2 RMS(Cart)= 0.00272094 RMS(Int)= 0.00085135 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00085134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75663 -0.00387 0.00000 -0.01404 -0.01333 2.74329 R2 2.14501 0.00081 0.00000 -0.00321 -0.00321 2.14181 R3 2.87196 -0.00122 0.00000 0.00190 0.00209 2.87405 R4 3.04163 -0.01725 0.00000 -0.01794 -0.01662 3.02501 R5 2.65918 -0.00306 0.00000 -0.03121 -0.03137 2.62781 R6 2.07692 0.00052 0.00000 0.00281 0.00281 2.07973 R7 2.81001 -0.00146 0.00000 -0.01494 -0.01535 2.79466 R8 5.53467 -0.01788 0.00000 0.21929 0.21736 5.75203 R9 2.59663 0.00265 0.00000 0.01782 0.01829 2.61492 R10 2.07875 0.00063 0.00000 0.00272 0.00272 2.08147 R11 2.07468 0.00054 0.00000 0.00251 0.00251 2.07719 R12 2.11670 0.00325 0.00000 0.00592 0.00572 2.12242 R13 2.12854 0.00174 0.00000 0.00634 0.00634 2.13488 R14 2.88927 -0.00152 0.00000 -0.00977 -0.00948 2.87978 R15 8.21297 -0.00626 0.00000 -0.01522 -0.01454 8.19843 R16 2.11638 0.00150 0.00000 0.00454 0.00454 2.12091 R17 2.11768 0.00131 0.00000 0.00343 0.00343 2.12111 R18 2.74294 -0.00162 0.00000 -0.01134 -0.01082 2.73212 R19 2.70134 0.00022 0.00000 0.00906 0.00924 2.71058 R20 2.30906 0.00344 0.00000 0.00311 0.00311 2.31217 R21 2.79053 -0.00242 0.00000 -0.02605 -0.02590 2.76463 R22 2.06625 0.00127 0.00000 -0.00633 -0.00681 2.05943 R23 2.87122 -0.00024 0.00000 0.00770 0.00724 2.87847 R24 2.10553 0.00101 0.00000 0.00431 0.00431 2.10985 R25 2.61976 -0.00061 0.00000 -0.00298 -0.00340 2.61636 R26 2.30705 0.00311 0.00000 0.00222 0.00222 2.30927 A1 1.93954 -0.00064 0.00000 0.00497 0.00602 1.94556 A2 1.98500 0.00341 0.00000 0.01728 0.01443 1.99943 A3 1.97164 -0.00788 0.00000 -0.05396 -0.05316 1.91848 A4 1.88465 -0.00094 0.00000 -0.00068 -0.00032 1.88433 A5 1.66169 0.00912 0.00000 0.05735 0.05718 1.71887 A6 1.99310 -0.00199 0.00000 -0.01588 -0.01579 1.97732 A7 2.10394 0.00006 0.00000 0.01066 0.00788 2.11183 A8 2.02690 0.00320 0.00000 0.04703 0.04291 2.06981 A9 1.48735 -0.00305 0.00000 -0.06389 -0.06262 1.42473 A10 2.03909 0.00030 0.00000 0.00518 0.00299 2.04209 A11 2.05062 -0.00442 0.00000 -0.01720 -0.01711 2.03350 A12 1.60612 0.00123 0.00000 -0.03511 -0.03414 1.57198 A13 2.06776 0.00041 0.00000 0.01458 0.01318 2.08094 A14 2.09649 -0.00038 0.00000 0.00133 0.00195 2.09844 A15 2.11890 -0.00003 0.00000 -0.01575 -0.01513 2.10377 A16 2.06846 -0.00106 0.00000 0.01231 0.01166 2.08011 A17 2.08464 -0.00002 0.00000 -0.00194 -0.00193 2.08271 A18 2.13008 0.00107 0.00000 -0.01053 -0.01049 2.11959 A19 1.95847 0.00060 0.00000 -0.00464 -0.00469 1.95377 A20 1.86068 -0.00012 0.00000 -0.01115 -0.01091 1.84977 A21 1.98076 -0.00006 0.00000 0.01346 0.01282 1.99358 A22 1.84291 -0.00043 0.00000 -0.00300 -0.00297 1.83994 A23 1.91185 0.00041 0.00000 0.00681 0.00697 1.91882 A24 1.90259 -0.00048 0.00000 -0.00329 -0.00312 1.89947 A25 1.16382 -0.00141 0.00000 0.02484 0.02482 1.18863 A26 1.99041 0.00022 0.00000 0.01759 0.01664 2.00705 A27 1.88372 -0.00058 0.00000 -0.00551 -0.00533 1.87839 A28 1.90316 0.00086 0.00000 0.00187 0.00226 1.90542 A29 1.89740 0.00016 0.00000 -0.00522 -0.00500 1.89240 A30 1.91054 -0.00070 0.00000 -0.00584 -0.00560 1.90494 A31 1.87512 0.00004 0.00000 -0.00407 -0.00424 1.87088 A32 1.89969 0.00060 0.00000 0.00083 0.00169 1.90138 A33 2.38043 0.00199 0.00000 0.01080 0.01036 2.39080 A34 1.99898 -0.00260 0.00000 -0.01073 -0.01120 1.98778 A35 1.91794 -0.00263 0.00000 -0.02021 -0.02032 1.89761 A36 1.73421 -0.00446 0.00000 -0.06085 -0.06127 1.67294 A37 1.68921 0.00123 0.00000 -0.03093 -0.02916 1.66005 A38 1.89716 0.00031 0.00000 0.00322 0.00130 1.89845 A39 2.07892 0.00236 0.00000 0.03398 0.03184 2.11075 A40 2.09031 0.00106 0.00000 0.03866 0.03580 2.12611 A41 1.84765 0.00892 0.00000 0.07033 0.07119 1.91884 A42 1.99129 -0.00651 0.00000 -0.06048 -0.06138 1.92991 A43 1.87606 -0.00234 0.00000 -0.02286 -0.02517 1.85089 A44 1.79461 -0.00026 0.00000 0.00397 0.00544 1.80005 A45 1.97417 -0.00022 0.00000 0.01535 0.01515 1.98933 A46 1.97739 0.00105 0.00000 0.00037 -0.00122 1.97616 A47 1.93081 0.00057 0.00000 -0.00519 -0.00586 1.92495 A48 2.29577 0.00120 0.00000 0.00375 0.00400 2.29976 A49 2.05515 -0.00176 0.00000 0.00244 0.00269 2.05784 A50 1.89569 -0.00143 0.00000 -0.00556 -0.00561 1.89009 A51 0.70078 -0.00200 0.00000 0.04459 0.04420 0.74498 D1 2.86329 -0.00301 0.00000 -0.04590 -0.04633 2.81696 D2 -0.28308 -0.00386 0.00000 -0.08291 -0.08319 -0.36628 D3 0.73221 -0.00379 0.00000 -0.06144 -0.06140 0.67081 D4 -2.41417 -0.00463 0.00000 -0.09845 -0.09826 -2.51243 D5 -1.57628 0.00353 0.00000 -0.00218 -0.00271 -1.57900 D6 1.56053 0.00268 0.00000 -0.03918 -0.03958 1.52095 D7 -0.60400 0.00364 0.00000 0.06726 0.06733 -0.53668 D8 1.50614 0.00357 0.00000 0.06802 0.06786 1.57400 D9 -2.74524 0.00376 0.00000 0.06118 0.06114 -2.68410 D10 -2.76515 0.00283 0.00000 0.04951 0.04966 -2.71549 D11 -0.65502 0.00276 0.00000 0.05027 0.05019 -0.60482 D12 1.37679 0.00294 0.00000 0.04344 0.04347 1.42027 D13 1.69407 -0.00658 0.00000 -0.01094 -0.01072 1.68335 D14 -2.47898 -0.00665 0.00000 -0.01018 -0.01018 -2.48916 D15 -0.44717 -0.00646 0.00000 -0.01701 -0.01690 -0.46408 D16 1.12519 -0.00139 0.00000 -0.01005 -0.00914 1.11605 D17 3.08557 0.00046 0.00000 0.00723 0.00669 3.09227 D18 -0.98940 -0.00472 0.00000 -0.05408 -0.05280 -1.04219 D19 -3.14080 0.00018 0.00000 0.00860 0.00866 -3.13214 D20 -1.18041 0.00203 0.00000 0.02589 0.02450 -1.15591 D21 1.02780 -0.00316 0.00000 -0.03542 -0.03499 0.99281 D22 -1.17932 0.00333 0.00000 0.03335 0.03356 -1.14576 D23 0.78107 0.00518 0.00000 0.05063 0.04939 0.83046 D24 2.98928 -0.00001 0.00000 -0.01067 -0.01010 2.97918 D25 2.97126 -0.00260 0.00000 -0.01285 -0.01336 2.95790 D26 -0.17979 -0.00224 0.00000 0.00610 0.00580 -0.17399 D27 -0.67917 0.00494 0.00000 0.11978 0.12105 -0.55812 D28 2.45296 0.00529 0.00000 0.13874 0.14021 2.59317 D29 0.89007 0.00454 0.00000 0.04524 0.04371 0.93378 D30 -2.26099 0.00489 0.00000 0.06419 0.06287 -2.19812 D31 2.92075 -0.00315 0.00000 -0.08755 -0.08903 2.83172 D32 -1.35295 -0.00343 0.00000 -0.10016 -0.10131 -1.45426 D33 0.74176 -0.00415 0.00000 -0.10375 -0.10501 0.63675 D34 -0.71032 0.00398 0.00000 0.04107 0.04089 -0.66943 D35 1.29917 0.00371 0.00000 0.02846 0.02861 1.32777 D36 -2.88932 0.00299 0.00000 0.02487 0.02491 -2.86441 D37 1.42559 -0.00035 0.00000 0.00088 0.00121 1.42680 D38 -2.84811 -0.00062 0.00000 -0.01172 -0.01107 -2.85918 D39 -0.75341 -0.00134 0.00000 -0.01532 -0.01477 -0.76817 D40 -2.98842 -0.00036 0.00000 0.00196 0.00184 -2.98658 D41 -1.00044 -0.00300 0.00000 -0.02985 -0.02951 -1.02994 D42 1.12464 -0.00265 0.00000 -0.01257 -0.01184 1.11280 D43 1.16369 0.00229 0.00000 0.02951 0.02885 1.19254 D44 -3.13151 -0.00036 0.00000 -0.00230 -0.00250 -3.13401 D45 -1.00644 0.00000 0.00000 0.01498 0.01517 -0.99127 D46 -0.96279 0.00277 0.00000 0.05192 0.05170 -0.91109 D47 1.02519 0.00012 0.00000 0.02010 0.02035 1.04555 D48 -3.13292 0.00048 0.00000 0.03738 0.03802 -3.09490 D49 -0.08466 -0.00083 0.00000 -0.04036 -0.04025 -0.12490 D50 3.06184 0.00004 0.00000 -0.00237 -0.00260 3.05924 D51 3.06652 -0.00119 0.00000 -0.05967 -0.05957 3.00696 D52 -0.07016 -0.00031 0.00000 -0.02167 -0.02192 -0.09208 D53 -0.84477 0.00210 0.00000 -0.03422 -0.03421 -0.87897 D54 -2.86503 0.00220 0.00000 -0.01681 -0.01718 -2.88221 D55 1.37174 0.00279 0.00000 -0.01470 -0.01536 1.35638 D56 -0.09111 -0.00034 0.00000 0.01524 0.01499 -0.07613 D57 -2.19362 0.00014 0.00000 0.01449 0.01450 -2.17913 D58 2.04609 0.00040 0.00000 0.02563 0.02546 2.07155 D59 -2.29499 -0.00142 0.00000 0.00574 0.00566 -2.28933 D60 1.88569 -0.00094 0.00000 0.00500 0.00517 1.89086 D61 -0.15778 -0.00068 0.00000 0.01614 0.01614 -0.14165 D62 1.97963 -0.00086 0.00000 0.00743 0.00714 1.98676 D63 -0.12288 -0.00039 0.00000 0.00668 0.00665 -0.11623 D64 -2.16636 -0.00013 0.00000 0.01782 0.01761 -2.14874 D65 -1.66407 0.00212 0.00000 0.02338 0.02438 -1.63969 D66 1.97372 -0.00470 0.00000 -0.05835 -0.05846 1.91526 D67 0.09288 0.00158 0.00000 0.02037 0.02060 0.11348 D68 -2.38613 -0.00363 0.00000 -0.09280 -0.09276 -2.47888 D69 -1.06120 -0.00447 0.00000 -0.06927 -0.06949 -1.13069 D70 -2.94204 0.00180 0.00000 0.00946 0.00957 -2.93247 D71 0.86213 -0.00340 0.00000 -0.10372 -0.10379 0.75835 D72 -0.03260 -0.00067 0.00000 -0.00885 -0.00895 -0.04155 D73 3.02819 -0.00058 0.00000 0.00073 0.00055 3.02873 D74 -0.01868 -0.00048 0.00000 -0.00957 -0.01010 -0.02877 D75 -2.11296 0.00315 0.00000 0.02655 0.02572 -2.08723 D76 2.03121 0.00217 0.00000 0.01518 0.01516 2.04637 D77 1.98538 -0.00529 0.00000 -0.05822 -0.05821 1.92716 D78 -0.10891 -0.00166 0.00000 -0.02210 -0.02239 -0.13130 D79 -2.24793 -0.00265 0.00000 -0.03346 -0.03295 -2.28088 D80 -1.82385 0.00053 0.00000 0.05363 0.05442 -1.76943 D81 2.36506 0.00416 0.00000 0.08975 0.09024 2.45530 D82 0.22604 0.00317 0.00000 0.07839 0.07968 0.30572 D83 -1.66579 0.00346 0.00000 0.04041 0.04125 -1.62454 D84 2.21170 -0.00212 0.00000 -0.07192 -0.07388 2.13782 D85 -1.90001 -0.00617 0.00000 -0.04158 -0.04157 -1.94157 D86 1.30238 -0.00625 0.00000 -0.06225 -0.06237 1.24001 D87 0.09199 0.00131 0.00000 0.01686 0.01713 0.10911 D88 -2.98881 0.00123 0.00000 -0.00381 -0.00368 -2.99249 D89 2.22884 0.00145 0.00000 0.03834 0.03857 2.26741 D90 -0.85196 0.00137 0.00000 0.01767 0.01776 -0.83419 D91 -0.03913 -0.00041 0.00000 -0.00491 -0.00488 -0.04401 D92 3.05105 -0.00024 0.00000 0.01267 0.01278 3.06383 Item Value Threshold Converged? Maximum Force 0.017885 0.000450 NO RMS Force 0.003433 0.000300 NO Maximum Displacement 0.173138 0.001800 NO RMS Displacement 0.040776 0.001200 NO Predicted change in Energy=-8.264222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934052 -1.187938 -0.098528 2 6 0 -1.623021 1.476010 0.264455 3 6 0 -2.331291 0.734695 -0.674964 4 6 0 -2.057006 -0.614083 -0.817599 5 1 0 -1.019755 -2.315836 -0.027231 6 1 0 -1.690156 2.574263 0.287426 7 1 0 -3.094733 1.220056 -1.303302 8 1 0 -2.645838 -1.250673 -1.493081 9 6 0 -1.174041 0.804684 1.503323 10 1 0 -0.362748 1.381847 2.023061 11 1 0 -2.057317 0.827762 2.207299 12 6 0 -0.738630 -0.642541 1.307686 13 1 0 -1.331001 -1.289023 2.008259 14 1 0 0.341473 -0.744137 1.595670 15 6 0 1.954859 0.595284 -0.512637 16 6 0 0.742873 0.290578 -1.239629 17 6 0 0.387793 -1.107910 -0.997846 18 6 0 1.590259 -1.642733 -0.230878 19 8 0 2.467352 -0.613273 0.065441 20 1 0 0.516092 0.786041 -2.183430 21 1 0 0.164908 -1.686525 -1.926318 22 8 0 2.587092 1.597432 -0.207593 23 8 0 1.901005 -2.774568 0.109268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.775437 0.000000 3 C 2.445623 1.390576 0.000000 4 C 1.451688 2.393256 1.383756 0.000000 5 H 1.133395 3.850599 3.383109 2.143953 0.000000 6 H 3.856788 1.100543 2.172846 3.394291 4.945859 7 H 3.452311 2.165482 1.101466 2.162602 4.293765 8 H 2.208829 3.401454 2.170240 1.099202 2.434632 9 C 2.567890 1.478869 2.467602 2.859931 3.479087 10 H 3.381023 2.165605 3.401955 3.863107 4.278810 11 H 3.262148 2.093676 2.896750 3.350959 3.993980 12 C 1.520882 2.521653 2.892101 2.501152 2.158924 13 H 2.146238 3.282002 3.506523 2.994679 2.300965 14 H 2.166617 3.249680 3.806099 3.404921 2.637611 15 C 3.420113 3.765737 4.291488 4.201266 4.190295 16 C 2.510020 3.043841 3.156988 2.972515 3.371967 17 C 1.600766 3.509048 3.300434 2.500680 2.093411 18 C 2.568366 4.505228 4.607378 3.834698 2.703094 19 O 3.453502 4.597376 5.039067 4.609727 3.881653 20 H 3.216570 3.323251 3.222685 3.232131 4.077948 21 H 2.190233 4.242382 3.695837 2.704865 2.325079 22 O 4.490950 4.238233 5.015300 5.179821 5.324992 23 O 3.255477 5.523609 5.553583 4.603546 2.959714 6 7 8 9 10 6 H 0.000000 7 H 2.517366 0.000000 8 H 4.325930 2.518337 0.000000 9 C 2.208210 3.426183 3.920346 0.000000 10 H 2.489236 4.307506 4.950344 1.123139 0.000000 11 H 2.621256 3.681636 4.284747 1.129731 1.792349 12 C 3.506303 3.979666 3.442610 1.523915 2.179723 13 H 4.244436 4.513609 3.740274 2.159445 2.840999 14 H 4.104973 4.906078 4.326776 2.168907 2.279999 15 C 4.224050 5.149162 5.053241 3.727997 3.524167 16 C 3.669707 3.949076 3.731361 3.385653 3.613642 17 C 4.419073 4.200085 3.077102 3.514710 3.985985 18 C 5.367758 5.594176 4.437498 4.079051 4.247654 19 O 5.243524 6.014262 5.383306 4.163875 3.977719 20 H 3.764359 3.741798 3.823948 4.055742 4.338422 21 H 5.147451 4.411533 2.877144 4.445373 5.029008 22 O 4.415212 5.798804 6.094894 4.207351 3.704572 23 O 6.445013 6.550556 5.056042 4.920401 5.105191 11 12 13 14 15 11 H 0.000000 12 C 2.170261 0.000000 13 H 2.246760 1.122340 0.000000 14 H 2.932431 1.122443 1.806737 0.000000 15 C 4.852799 3.478601 4.549990 2.973554 0.000000 16 C 4.473359 3.091015 4.164717 3.044779 1.445778 17 C 4.471951 2.607848 3.467524 2.619313 2.364740 18 C 5.035163 2.965010 3.697649 2.388142 2.284960 19 O 5.209297 3.438364 4.319568 2.622611 1.434376 20 H 5.089467 3.975306 5.028707 4.080874 2.213140 21 H 5.324164 3.516399 4.228079 3.650161 3.226309 22 O 5.290995 4.286487 5.347249 3.711806 1.223548 23 O 5.748638 3.598530 4.032230 2.960437 3.427182 16 17 18 19 20 16 C 0.000000 17 C 1.462980 0.000000 18 C 2.339516 1.523220 0.000000 19 O 2.343925 2.387427 1.384516 0.000000 20 H 1.089804 2.238106 3.296246 3.289820 0.000000 21 H 2.171295 1.116483 2.215414 3.228037 2.510581 22 O 2.484775 3.574953 3.390116 2.230718 2.975117 23 O 3.543433 2.508637 1.222012 2.234696 4.455602 21 22 23 21 H 0.000000 22 O 4.427794 0.000000 23 O 2.888163 4.436835 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 -0.803377 -1.245018 -0.051822 2 6 0 -2.276792 1.097530 0.159280 3 6 0 -2.660226 0.162125 -0.795549 4 6 0 -1.988301 -1.045467 -0.866396 5 1 0 -0.555840 -2.345600 0.057857 6 1 0 -2.668165 2.125835 0.134526 7 1 0 -3.483501 0.386202 -1.492138 8 1 0 -2.309032 -1.840633 -1.554210 9 6 0 -1.743871 0.612820 1.450831 10 1 0 -1.181961 1.414983 2.000587 11 1 0 -2.644802 0.383418 2.092695 12 6 0 -0.885349 -0.641519 1.341789 13 1 0 -1.310498 -1.422993 2.026035 14 1 0 0.151293 -0.410817 1.705149 15 6 0 1.449326 1.312047 -0.341525 16 6 0 0.440805 0.646548 -1.135421 17 6 0 0.499261 -0.789685 -0.863154 18 6 0 1.744686 -0.927404 0.002958 19 8 0 2.251979 0.322065 0.316592 20 1 0 0.149281 1.034997 -2.111020 21 1 0 0.528839 -1.424685 -1.780995 22 8 0 1.730949 2.462477 -0.034496 23 8 0 2.350499 -1.908613 0.407349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659663 0.7334253 0.5981894 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1968258981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005761 0.000173 0.004022 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.244897053120E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.85D-01 Max=1.09D+01 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=7.32D-02 Max=6.52D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.36D-02 Max=2.68D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.88D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=7.35D-04 Max=1.09D-02 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.29D-04 Max=1.13D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.00D-05 Max=2.37D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=3.95D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=6.93D-07 Max=5.58D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.45D-07 Max=1.47D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=2.55D-08 Max=2.55D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 138.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.008690910 -0.022201901 -0.002709766 2 6 -0.006649634 -0.007701107 0.005736094 3 6 0.003344450 -0.000175983 -0.001864987 4 6 -0.000266360 0.001894302 0.003064331 5 1 -0.005907813 0.000507674 0.003257401 6 1 0.005426297 0.000753850 -0.003560865 7 1 0.002819485 0.000997960 -0.003045908 8 1 0.001575671 0.000272324 -0.001941556 9 6 0.007586113 -0.002154723 -0.003581793 10 1 0.001361421 0.000608914 -0.002788754 11 1 -0.000693087 0.000852777 0.000269606 12 6 -0.000524995 0.005574417 -0.002687842 13 1 0.000088776 -0.000507160 0.000556951 14 1 0.000369320 0.000352715 0.000526626 15 6 -0.006215436 0.000495783 0.006039549 16 6 0.005380191 -0.000839962 -0.008333268 17 6 -0.012924723 0.020170860 0.003493487 18 6 -0.001231444 -0.001098415 -0.001327872 19 8 0.000246894 0.000256278 0.001350330 20 1 -0.006588159 0.005582801 0.006841677 21 1 0.001323436 -0.003203645 0.000902904 22 8 0.002798824 0.000215986 -0.002030119 23 8 -0.000010137 -0.000653743 0.001833773 ------------------------------------------------------------------- Cartesian Forces: Max 0.022201901 RMS 0.005241940 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010362283 RMS 0.001889296 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01208 0.00051 0.00179 0.00442 0.00720 Eigenvalues --- 0.00846 0.01047 0.01237 0.01543 0.01679 Eigenvalues --- 0.01739 0.02135 0.02738 0.02893 0.03095 Eigenvalues --- 0.03229 0.03305 0.03535 0.03650 0.03884 Eigenvalues --- 0.04026 0.04145 0.04745 0.04993 0.05398 Eigenvalues --- 0.05926 0.06558 0.07107 0.08326 0.08590 Eigenvalues --- 0.09972 0.10885 0.11257 0.11719 0.12703 Eigenvalues --- 0.14042 0.16143 0.16990 0.19779 0.23397 Eigenvalues --- 0.27465 0.29662 0.30537 0.31253 0.31866 Eigenvalues --- 0.31937 0.32889 0.34594 0.35075 0.35259 Eigenvalues --- 0.35988 0.36477 0.38086 0.38659 0.39173 Eigenvalues --- 0.39843 0.43265 0.47510 0.49534 0.60172 Eigenvalues --- 0.64290 1.15759 1.178491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R15 D5 D13 D53 1 0.74512 0.20205 -0.13669 0.13548 -0.12973 D27 D33 D32 D28 D14 1 0.12687 -0.12402 -0.12112 0.11930 0.11839 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02678 -0.03747 -0.00833 -0.01208 2 R2 -0.01421 0.00373 -0.00138 0.00051 3 R3 0.03084 -0.00496 -0.00076 0.00179 4 R4 -0.15689 0.07458 -0.00495 0.00442 5 R5 0.05202 -0.04344 0.00365 0.00720 6 R6 -0.00258 0.00218 -0.00127 0.00846 7 R7 0.02674 -0.00437 0.00199 0.01047 8 R8 -0.69241 0.74512 0.00178 0.01237 9 R9 -0.02258 0.03887 0.00281 0.01543 10 R10 -0.00532 0.00088 0.00332 0.01679 11 R11 -0.00452 0.00347 0.00661 0.01739 12 R12 0.01094 -0.00149 0.00436 0.02135 13 R13 -0.01303 0.00133 0.00312 0.02738 14 R14 0.01075 -0.00044 0.00298 0.02893 15 R15 -0.15354 0.20205 -0.00273 0.03095 16 R16 -0.01011 0.00268 -0.00501 0.03229 17 R17 -0.00961 -0.00010 0.00330 0.03305 18 R18 0.02906 -0.00723 -0.00019 0.03535 19 R19 -0.01787 0.01193 -0.00504 0.03650 20 R20 -0.00918 -0.00062 -0.00186 0.03884 21 R21 0.04519 -0.04337 -0.00331 0.04026 22 R22 0.01661 -0.00642 0.00558 0.04145 23 R23 0.00099 0.00517 -0.00639 0.04745 24 R24 -0.00731 -0.00285 -0.00641 0.04993 25 R25 -0.00056 -0.00533 -0.00002 0.05398 26 R26 -0.00864 0.00067 -0.00628 0.05926 27 A1 -0.00735 0.00586 0.00520 0.06558 28 A2 -0.00101 0.01247 -0.00245 0.07107 29 A3 -0.04548 0.01877 0.00440 0.08326 30 A4 -0.01355 0.00563 -0.00220 0.08590 31 A5 0.04977 -0.06691 0.00280 0.09972 32 A6 0.02494 0.01298 0.00012 0.10885 33 A7 -0.02323 0.01107 0.00075 0.11257 34 A8 0.00152 0.02717 0.00146 0.11719 35 A9 0.05806 -0.07621 0.00392 0.12703 36 A10 -0.02359 -0.01098 -0.00082 0.14042 37 A11 -0.02471 0.10948 0.00062 0.16143 38 A12 0.09275 -0.10125 0.00138 0.16990 39 A13 -0.02251 0.01335 -0.00600 0.19779 40 A14 0.00651 0.00942 -0.00144 0.23397 41 A15 0.01602 -0.02270 0.00164 0.27465 42 A16 -0.02720 0.02859 0.00138 0.29662 43 A17 0.01199 -0.00048 0.00111 0.30537 44 A18 0.01550 -0.02740 0.00012 0.31253 45 A19 0.00886 -0.01285 0.00089 0.31866 46 A20 0.00073 -0.01566 -0.00053 0.31937 47 A21 -0.03298 0.02426 -0.00111 0.32889 48 A22 0.00077 0.00761 0.00021 0.34594 49 A23 0.00866 0.00013 0.00017 0.35075 50 A24 0.01677 -0.00520 0.00014 0.35259 51 A25 -0.01864 0.05730 -0.00058 0.35988 52 A26 -0.01955 0.01692 0.00028 0.36477 53 A27 0.00534 -0.00745 -0.00021 0.38086 54 A28 0.00037 -0.00131 0.00049 0.38659 55 A29 0.00620 -0.01766 0.00074 0.39173 56 A30 0.01030 0.00825 0.00240 0.39843 57 A31 -0.00173 -0.00014 0.00055 0.43265 58 A32 0.00784 -0.00802 -0.00191 0.47510 59 A33 -0.02885 0.01184 0.00149 0.49534 60 A34 0.02234 -0.00408 -0.00094 0.60172 61 A35 -0.02404 0.02125 0.00041 0.64290 62 A36 0.06066 -0.08606 0.00078 1.15759 63 A37 0.08010 -0.02228 0.00117 1.17849 64 A38 -0.01919 0.01168 0.000001000.00000 65 A39 -0.03294 0.00814 0.000001000.00000 66 A40 -0.01572 0.02956 0.000001000.00000 67 A41 -0.00375 0.02182 0.000001000.00000 68 A42 -0.02141 -0.03040 0.000001000.00000 69 A43 0.06047 -0.03106 0.000001000.00000 70 A44 0.00123 0.00303 0.000001000.00000 71 A45 -0.03133 0.02017 0.000001000.00000 72 A46 -0.00900 0.01701 0.000001000.00000 73 A47 0.00287 -0.00336 0.000001000.00000 74 A48 -0.01141 -0.00513 0.000001000.00000 75 A49 0.00886 0.00851 0.000001000.00000 76 A50 0.01058 -0.00496 0.000001000.00000 77 A51 -0.10698 0.07495 0.000001000.00000 78 D1 0.06075 -0.07008 0.000001000.00000 79 D2 0.06916 -0.05143 0.000001000.00000 80 D3 0.08555 -0.09184 0.000001000.00000 81 D4 0.09396 -0.07319 0.000001000.00000 82 D5 0.09198 -0.13669 0.000001000.00000 83 D6 0.10038 -0.11803 0.000001000.00000 84 D7 -0.11665 0.08620 0.000001000.00000 85 D8 -0.11750 0.06911 0.000001000.00000 86 D9 -0.11645 0.06422 0.000001000.00000 87 D10 -0.09569 0.06523 0.000001000.00000 88 D11 -0.09654 0.04814 0.000001000.00000 89 D12 -0.09550 0.04325 0.000001000.00000 90 D13 -0.15934 0.13548 0.000001000.00000 91 D14 -0.16019 0.11839 0.000001000.00000 92 D15 -0.15914 0.11350 0.000001000.00000 93 D16 -0.01207 0.04657 0.000001000.00000 94 D17 -0.02461 0.04563 0.000001000.00000 95 D18 -0.00973 0.02875 0.000001000.00000 96 D19 -0.01225 0.02755 0.000001000.00000 97 D20 -0.02479 0.02661 0.000001000.00000 98 D21 -0.00992 0.00973 0.000001000.00000 99 D22 0.00774 0.00269 0.000001000.00000 100 D23 -0.00480 0.00174 0.000001000.00000 101 D24 0.01007 -0.01514 0.000001000.00000 102 D25 0.03113 0.04668 0.000001000.00000 103 D26 0.02853 0.03911 0.000001000.00000 104 D27 -0.11075 0.12687 0.000001000.00000 105 D28 -0.11334 0.11930 0.000001000.00000 106 D29 0.02849 -0.03777 0.000001000.00000 107 D30 0.02589 -0.04534 0.000001000.00000 108 D31 0.06228 -0.11479 0.000001000.00000 109 D32 0.06803 -0.12112 0.000001000.00000 110 D33 0.07001 -0.12402 0.000001000.00000 111 D34 -0.07416 -0.03348 0.000001000.00000 112 D35 -0.06842 -0.03980 0.000001000.00000 113 D36 -0.06644 -0.04270 0.000001000.00000 114 D37 -0.05515 0.03065 0.000001000.00000 115 D38 -0.04940 0.02433 0.000001000.00000 116 D39 -0.04743 0.02143 0.000001000.00000 117 D40 0.00209 0.01572 0.000001000.00000 118 D41 0.00002 -0.00140 0.000001000.00000 119 D42 0.00883 0.00991 0.000001000.00000 120 D43 0.00267 0.02727 0.000001000.00000 121 D44 0.00061 0.01015 0.000001000.00000 122 D45 0.00941 0.02146 0.000001000.00000 123 D46 -0.01654 0.06631 0.000001000.00000 124 D47 -0.01860 0.04919 0.000001000.00000 125 D48 -0.00980 0.06050 0.000001000.00000 126 D49 0.02747 -0.01676 0.000001000.00000 127 D50 0.01899 -0.03653 0.000001000.00000 128 D51 0.03002 -0.00899 0.000001000.00000 129 D52 0.02154 -0.02875 0.000001000.00000 130 D53 0.12479 -0.12973 0.000001000.00000 131 D54 0.11915 -0.10924 0.000001000.00000 132 D55 0.09475 -0.10738 0.000001000.00000 133 D56 0.04125 0.01788 0.000001000.00000 134 D57 0.04274 0.02930 0.000001000.00000 135 D58 0.03576 0.03475 0.000001000.00000 136 D59 0.04811 0.01598 0.000001000.00000 137 D60 0.04960 0.02740 0.000001000.00000 138 D61 0.04262 0.03285 0.000001000.00000 139 D62 0.03308 0.00972 0.000001000.00000 140 D63 0.03457 0.02114 0.000001000.00000 141 D64 0.02759 0.02659 0.000001000.00000 142 D65 0.02972 0.04108 0.000001000.00000 143 D66 0.02749 -0.06586 0.000001000.00000 144 D67 -0.02311 0.01811 0.000001000.00000 145 D68 0.09478 -0.07432 0.000001000.00000 146 D69 0.00600 -0.06149 0.000001000.00000 147 D70 -0.04461 0.02247 0.000001000.00000 148 D71 0.07329 -0.06996 0.000001000.00000 149 D72 0.01165 -0.01638 0.000001000.00000 150 D73 0.02474 -0.01859 0.000001000.00000 151 D74 0.00354 -0.02618 0.000001000.00000 152 D75 0.02938 -0.00256 0.000001000.00000 153 D76 0.05749 -0.03711 0.000001000.00000 154 D77 -0.00255 -0.03536 0.000001000.00000 155 D78 0.02330 -0.01175 0.000001000.00000 156 D79 0.05140 -0.04629 0.000001000.00000 157 D80 -0.12817 0.04993 0.000001000.00000 158 D81 -0.10233 0.07354 0.000001000.00000 159 D82 -0.07422 0.03900 0.000001000.00000 160 D83 0.03258 -0.01306 0.000001000.00000 161 D84 0.16801 -0.11078 0.000001000.00000 162 D85 -0.00121 -0.01236 0.000001000.00000 163 D86 -0.01170 -0.01318 0.000001000.00000 164 D87 -0.01472 0.00071 0.000001000.00000 165 D88 -0.02521 -0.00011 0.000001000.00000 166 D89 -0.05742 0.03711 0.000001000.00000 167 D90 -0.06791 0.03629 0.000001000.00000 168 D91 0.00164 0.01052 0.000001000.00000 169 D92 0.00998 0.01091 0.000001000.00000 RFO step: Lambda0=4.248265951D-03 Lambda=-1.15304539D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.03773560 RMS(Int)= 0.00201998 Iteration 2 RMS(Cart)= 0.00274066 RMS(Int)= 0.00080076 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00080076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74329 -0.00095 0.00000 -0.01346 -0.01277 2.73053 R2 2.14181 0.00015 0.00000 -0.00546 -0.00546 2.13635 R3 2.87405 0.00003 0.00000 0.00127 0.00147 2.87552 R4 3.02501 -0.00649 0.00000 0.01800 0.01928 3.04429 R5 2.62781 0.00041 0.00000 -0.02313 -0.02318 2.60463 R6 2.07973 0.00035 0.00000 0.00222 0.00222 2.08195 R7 2.79466 0.00007 0.00000 -0.00789 -0.00786 2.78680 R8 5.75203 -0.01036 0.00000 0.21848 0.21680 5.96883 R9 2.61492 0.00068 0.00000 0.01607 0.01661 2.63153 R10 2.08147 0.00022 0.00000 0.00148 0.00148 2.08295 R11 2.07719 0.00019 0.00000 0.00197 0.00197 2.07916 R12 2.12242 0.00133 0.00000 0.00336 0.00322 2.12565 R13 2.13488 0.00073 0.00000 0.00288 0.00288 2.13776 R14 2.87978 -0.00080 0.00000 -0.00646 -0.00604 2.87374 R15 8.19843 -0.00448 0.00000 -0.08064 -0.08039 8.11803 R16 2.12091 0.00059 0.00000 0.00283 0.00283 2.12374 R17 2.12111 0.00046 0.00000 0.00198 0.00198 2.12309 R18 2.73212 -0.00011 0.00000 -0.00660 -0.00623 2.72589 R19 2.71058 -0.00001 0.00000 0.00421 0.00421 2.71479 R20 2.31217 0.00112 0.00000 0.00129 0.00129 2.31346 R21 2.76463 0.00003 0.00000 -0.02156 -0.02146 2.74317 R22 2.05943 0.00073 0.00000 -0.00541 -0.00552 2.05391 R23 2.87847 0.00038 0.00000 0.00739 0.00714 2.88561 R24 2.10985 0.00065 0.00000 0.00176 0.00176 2.11160 R25 2.61636 0.00009 0.00000 -0.00125 -0.00162 2.61473 R26 2.30927 0.00111 0.00000 0.00071 0.00071 2.30998 A1 1.94556 -0.00019 0.00000 0.00793 0.00858 1.95414 A2 1.99943 0.00168 0.00000 0.01318 0.01075 2.01018 A3 1.91848 -0.00447 0.00000 -0.04407 -0.04346 1.87503 A4 1.88433 -0.00051 0.00000 0.00373 0.00401 1.88834 A5 1.71887 0.00551 0.00000 0.03785 0.03745 1.75632 A6 1.97732 -0.00145 0.00000 -0.01394 -0.01322 1.96410 A7 2.11183 -0.00020 0.00000 0.00319 0.00139 2.11322 A8 2.06981 0.00163 0.00000 0.03718 0.03293 2.10274 A9 1.42473 -0.00163 0.00000 -0.06343 -0.06246 1.36227 A10 2.04209 0.00016 0.00000 0.00171 0.00012 2.04221 A11 2.03350 -0.00316 0.00000 -0.00536 -0.00564 2.02786 A12 1.57198 0.00094 0.00000 -0.03601 -0.03468 1.53730 A13 2.08094 0.00006 0.00000 0.01159 0.01034 2.09128 A14 2.09844 -0.00005 0.00000 0.00213 0.00265 2.10108 A15 2.10377 -0.00001 0.00000 -0.01390 -0.01337 2.09040 A16 2.08011 -0.00050 0.00000 0.01162 0.01096 2.09108 A17 2.08271 -0.00006 0.00000 -0.00258 -0.00274 2.07997 A18 2.11959 0.00051 0.00000 -0.01075 -0.01086 2.10873 A19 1.95377 0.00024 0.00000 -0.00840 -0.00819 1.94558 A20 1.84977 0.00021 0.00000 -0.00299 -0.00287 1.84690 A21 1.99358 -0.00028 0.00000 0.01030 0.00978 2.00336 A22 1.83994 -0.00034 0.00000 -0.00300 -0.00303 1.83691 A23 1.91882 0.00042 0.00000 0.00315 0.00319 1.92202 A24 1.89947 -0.00029 0.00000 -0.00019 -0.00001 1.89946 A25 1.18863 -0.00055 0.00000 0.02781 0.02771 1.21634 A26 2.00705 0.00036 0.00000 0.01634 0.01547 2.02252 A27 1.87839 -0.00036 0.00000 -0.00457 -0.00451 1.87388 A28 1.90542 0.00054 0.00000 0.00270 0.00314 1.90856 A29 1.89240 0.00018 0.00000 -0.00240 -0.00216 1.89024 A30 1.90494 -0.00066 0.00000 -0.00721 -0.00703 1.89791 A31 1.87088 -0.00009 0.00000 -0.00632 -0.00647 1.86441 A32 1.90138 0.00028 0.00000 -0.00065 -0.00007 1.90131 A33 2.39080 0.00081 0.00000 0.00607 0.00565 2.39645 A34 1.98778 -0.00105 0.00000 -0.00354 -0.00397 1.98381 A35 1.89761 -0.00150 0.00000 -0.00917 -0.00892 1.88870 A36 1.67294 -0.00192 0.00000 -0.04268 -0.04300 1.62994 A37 1.66005 -0.00013 0.00000 -0.06848 -0.06635 1.59370 A38 1.89845 -0.00003 0.00000 0.00465 0.00348 1.90194 A39 2.11075 0.00127 0.00000 0.02713 0.02394 2.13469 A40 2.12611 0.00070 0.00000 0.03921 0.03475 2.16087 A41 1.91884 0.00443 0.00000 0.04489 0.04503 1.96387 A42 1.92991 -0.00295 0.00000 -0.03862 -0.03884 1.89107 A43 1.85089 -0.00122 0.00000 -0.01951 -0.02085 1.83004 A44 1.80005 -0.00028 0.00000 0.00101 0.00184 1.80189 A45 1.98933 0.00013 0.00000 0.01870 0.01859 2.00792 A46 1.97616 -0.00001 0.00000 -0.00557 -0.00637 1.96980 A47 1.92495 0.00021 0.00000 -0.00343 -0.00376 1.92119 A48 2.29976 0.00053 0.00000 0.00139 0.00147 2.30123 A49 2.05784 -0.00072 0.00000 0.00269 0.00277 2.06061 A50 1.89009 -0.00035 0.00000 -0.00364 -0.00370 1.88639 A51 0.74498 -0.00053 0.00000 0.07446 0.07412 0.81910 D1 2.81696 -0.00146 0.00000 -0.03483 -0.03523 2.78173 D2 -0.36628 -0.00266 0.00000 -0.08124 -0.08144 -0.44771 D3 0.67081 -0.00191 0.00000 -0.05625 -0.05615 0.61466 D4 -2.51243 -0.00311 0.00000 -0.10266 -0.10235 -2.61478 D5 -1.57900 0.00262 0.00000 -0.00924 -0.00996 -1.58896 D6 1.52095 0.00142 0.00000 -0.05565 -0.05617 1.46478 D7 -0.53668 0.00207 0.00000 0.06807 0.06796 -0.46871 D8 1.57400 0.00227 0.00000 0.07225 0.07195 1.64595 D9 -2.68410 0.00225 0.00000 0.06372 0.06351 -2.62059 D10 -2.71549 0.00152 0.00000 0.04536 0.04554 -2.66996 D11 -0.60482 0.00172 0.00000 0.04955 0.04952 -0.55530 D12 1.42027 0.00170 0.00000 0.04101 0.04109 1.46135 D13 1.68335 -0.00406 0.00000 0.00494 0.00515 1.68850 D14 -2.48916 -0.00385 0.00000 0.00913 0.00914 -2.48002 D15 -0.46408 -0.00387 0.00000 0.00059 0.00070 -0.46337 D16 1.11605 -0.00074 0.00000 -0.00254 -0.00239 1.11366 D17 3.09227 -0.00022 0.00000 0.00254 0.00237 3.09464 D18 -1.04219 -0.00274 0.00000 -0.03937 -0.03871 -1.08090 D19 -3.13214 0.00014 0.00000 0.00915 0.00892 -3.12322 D20 -1.15591 0.00066 0.00000 0.01422 0.01368 -1.14224 D21 0.99281 -0.00186 0.00000 -0.02769 -0.02740 0.96541 D22 -1.14576 0.00200 0.00000 0.02880 0.02880 -1.11697 D23 0.83046 0.00252 0.00000 0.03387 0.03355 0.86401 D24 2.97918 0.00000 0.00000 -0.00804 -0.00753 2.97165 D25 2.95790 -0.00156 0.00000 -0.00144 -0.00159 2.95631 D26 -0.17399 -0.00113 0.00000 0.02018 0.02018 -0.15381 D27 -0.55812 0.00328 0.00000 0.12637 0.12725 -0.43087 D28 2.59317 0.00371 0.00000 0.14799 0.14903 2.74220 D29 0.93378 0.00315 0.00000 0.04229 0.04115 0.97492 D30 -2.19812 0.00358 0.00000 0.06390 0.06292 -2.13519 D31 2.83172 -0.00207 0.00000 -0.09980 -0.10098 2.73074 D32 -1.45426 -0.00224 0.00000 -0.10925 -0.11021 -1.56447 D33 0.63675 -0.00263 0.00000 -0.10547 -0.10643 0.53032 D34 -0.66943 0.00248 0.00000 0.02286 0.02268 -0.64675 D35 1.32777 0.00231 0.00000 0.01340 0.01345 1.34123 D36 -2.86441 0.00192 0.00000 0.01718 0.01724 -2.84717 D37 1.42680 -0.00059 0.00000 -0.00409 -0.00377 1.42304 D38 -2.85918 -0.00076 0.00000 -0.01355 -0.01299 -2.87217 D39 -0.76817 -0.00114 0.00000 -0.00977 -0.00921 -0.77738 D40 -2.98658 -0.00036 0.00000 -0.01203 -0.01190 -2.99848 D41 -1.02994 -0.00155 0.00000 -0.02666 -0.02695 -1.05689 D42 1.11280 -0.00119 0.00000 -0.00632 -0.00583 1.10696 D43 1.19254 0.00106 0.00000 0.01628 0.01622 1.20876 D44 -3.13401 -0.00013 0.00000 0.00165 0.00118 -3.13283 D45 -0.99127 0.00023 0.00000 0.02200 0.02229 -0.96898 D46 -0.91109 0.00126 0.00000 0.03676 0.03708 -0.87401 D47 1.04555 0.00008 0.00000 0.02213 0.02204 1.06758 D48 -3.09490 0.00044 0.00000 0.04248 0.04315 -3.05175 D49 -0.12490 -0.00093 0.00000 -0.04648 -0.04627 -0.17117 D50 3.05924 0.00031 0.00000 0.00073 0.00050 3.05975 D51 3.00696 -0.00137 0.00000 -0.06807 -0.06782 2.93914 D52 -0.09208 -0.00013 0.00000 -0.02086 -0.02105 -0.11313 D53 -0.87897 0.00177 0.00000 -0.02591 -0.02608 -0.90505 D54 -2.88221 0.00160 0.00000 -0.01654 -0.01703 -2.89924 D55 1.35638 0.00192 0.00000 -0.01623 -0.01693 1.33945 D56 -0.07613 -0.00020 0.00000 0.01074 0.01044 -0.06569 D57 -2.17913 -0.00011 0.00000 0.00758 0.00757 -2.17156 D58 2.07155 0.00026 0.00000 0.02037 0.02020 2.09175 D59 -2.28933 -0.00066 0.00000 0.01132 0.01109 -2.27824 D60 1.89086 -0.00057 0.00000 0.00817 0.00821 1.89908 D61 -0.14165 -0.00020 0.00000 0.02096 0.02084 -0.12080 D62 1.98676 -0.00032 0.00000 0.01329 0.01297 1.99974 D63 -0.11623 -0.00023 0.00000 0.01014 0.01010 -0.10613 D64 -2.14874 0.00014 0.00000 0.02292 0.02273 -2.12601 D65 -1.63969 0.00082 0.00000 0.01410 0.01526 -1.62443 D66 1.91526 -0.00188 0.00000 -0.03931 -0.03966 1.87560 D67 0.11348 0.00097 0.00000 0.01127 0.01142 0.12490 D68 -2.47888 -0.00246 0.00000 -0.11949 -0.11901 -2.59790 D69 -1.13069 -0.00241 0.00000 -0.06691 -0.06739 -1.19808 D70 -2.93247 0.00044 0.00000 -0.01633 -0.01631 -2.94879 D71 0.75835 -0.00299 0.00000 -0.14709 -0.14674 0.61160 D72 -0.04155 -0.00033 0.00000 -0.00261 -0.00266 -0.04421 D73 3.02873 0.00016 0.00000 0.01852 0.01840 3.04713 D74 -0.02877 -0.00022 0.00000 -0.01135 -0.01157 -0.04034 D75 -2.08723 0.00132 0.00000 0.01232 0.01192 -2.07532 D76 2.04637 0.00145 0.00000 0.00785 0.00776 2.05414 D77 1.92716 -0.00264 0.00000 -0.03757 -0.03757 1.88960 D78 -0.13130 -0.00110 0.00000 -0.01389 -0.01408 -0.14538 D79 -2.28088 -0.00097 0.00000 -0.01836 -0.01824 -2.29911 D80 -1.76943 0.00104 0.00000 0.08989 0.09097 -1.67846 D81 2.45530 0.00258 0.00000 0.11356 0.11446 2.56975 D82 0.30572 0.00270 0.00000 0.10910 0.11030 0.41602 D83 -1.62454 0.00238 0.00000 0.05026 0.05150 -1.57304 D84 2.13782 -0.00130 0.00000 -0.08624 -0.08808 2.04974 D85 -1.94157 -0.00271 0.00000 -0.02285 -0.02283 -1.96440 D86 1.24001 -0.00326 0.00000 -0.04354 -0.04363 1.19638 D87 0.10911 0.00094 0.00000 0.01218 0.01238 0.12149 D88 -2.99249 0.00038 0.00000 -0.00852 -0.00842 -3.00092 D89 2.26741 0.00091 0.00000 0.03264 0.03281 2.30022 D90 -0.83419 0.00035 0.00000 0.01194 0.01201 -0.82219 D91 -0.04401 -0.00040 0.00000 -0.00570 -0.00571 -0.04973 D92 3.06383 0.00010 0.00000 0.01176 0.01184 3.07567 Item Value Threshold Converged? Maximum Force 0.010362 0.000450 NO RMS Force 0.001889 0.000300 NO Maximum Displacement 0.160137 0.001800 NO RMS Displacement 0.037803 0.001200 NO Predicted change in Energy=-4.154603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937860 -1.201726 -0.087942 2 6 0 -1.699529 1.468178 0.309410 3 6 0 -2.321350 0.737971 -0.680477 4 6 0 -2.033483 -0.616669 -0.826283 5 1 0 -1.039315 -2.324180 0.000667 6 1 0 -1.774897 2.566942 0.338115 7 1 0 -3.022907 1.226401 -1.376328 8 1 0 -2.575487 -1.232428 -1.559505 9 6 0 -1.181812 0.800577 1.518147 10 1 0 -0.364804 1.402694 2.003152 11 1 0 -2.034714 0.803484 2.261304 12 6 0 -0.720098 -0.632808 1.306463 13 1 0 -1.274340 -1.292345 2.028150 14 1 0 0.369316 -0.704045 1.571667 15 6 0 1.962991 0.580792 -0.529683 16 6 0 0.763228 0.280756 -1.272178 17 6 0 0.378036 -1.094248 -1.011025 18 6 0 1.564129 -1.646174 -0.223441 19 8 0 2.451956 -0.627522 0.074241 20 1 0 0.482948 0.827448 -2.168776 21 1 0 0.140758 -1.699753 -1.919690 22 8 0 2.618717 1.573906 -0.242473 23 8 0 1.842637 -2.777838 0.145340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.804713 0.000000 3 C 2.455111 1.378311 0.000000 4 C 1.444932 2.397481 1.392544 0.000000 5 H 1.130508 3.861760 3.388856 2.141918 0.000000 6 H 3.883944 1.101720 2.163626 3.399717 4.957624 7 H 3.450096 2.156734 1.102250 2.162965 4.293877 8 H 2.201878 3.399032 2.172498 1.100246 2.446607 9 C 2.578420 1.474710 2.477179 2.868847 3.476659 10 H 3.388816 2.157438 3.387004 3.855907 4.284216 11 H 3.277638 2.089033 2.956438 3.398534 3.985422 12 C 1.521661 2.523399 2.896718 2.504765 2.160496 13 H 2.144591 3.279533 3.543313 3.029954 2.287052 14 H 2.170414 3.254529 3.793580 3.395768 2.660285 15 C 3.433284 3.860774 4.289874 4.182545 4.211172 16 C 2.548307 3.158569 3.173922 2.970822 3.413940 17 C 1.610967 3.553287 3.279172 2.465285 2.131932 18 C 2.544767 4.542530 4.581482 3.790265 2.699599 19 O 3.441928 4.656403 5.021815 4.574956 3.882400 20 H 3.235137 3.363799 3.176024 3.196902 4.117830 21 H 2.183288 4.288511 3.679691 2.663818 2.338857 22 O 4.514117 4.354653 5.029404 5.175173 5.351205 23 O 3.204639 5.531953 5.511958 4.543017 2.921024 6 7 8 9 10 6 H 0.000000 7 H 2.508764 0.000000 8 H 4.321704 2.505908 0.000000 9 C 2.205510 3.456725 3.943017 0.000000 10 H 2.473093 4.303194 4.952122 1.124845 0.000000 11 H 2.622203 3.793119 4.363022 1.131252 1.792844 12 C 3.505525 3.994616 3.466379 1.520717 2.180568 13 H 4.242743 4.581706 3.816784 2.156150 2.844488 14 H 4.101056 4.891265 4.330738 2.161654 2.272325 15 C 4.320842 5.098313 4.994605 3.759215 3.536864 16 C 3.776476 3.903833 3.676860 3.440830 3.641290 17 C 4.456412 4.133433 3.007195 3.524230 3.983942 18 C 5.405071 5.533691 4.369516 4.069387 4.239587 19 O 5.304764 5.959472 5.320735 4.162764 3.971979 20 H 3.795815 3.616374 3.737422 4.045436 4.295879 21 H 5.193468 4.343546 2.779588 4.451917 5.026874 22 O 4.541701 5.764921 6.048954 4.259324 3.738121 23 O 6.456810 6.482509 4.981427 4.882309 5.079479 11 12 13 14 15 11 H 0.000000 12 C 2.168610 0.000000 13 H 2.241657 1.123835 0.000000 14 H 2.920205 1.123490 1.804460 0.000000 15 C 4.880660 3.470334 4.531165 2.933646 0.000000 16 C 4.537314 3.111952 4.185510 3.035203 1.442481 17 C 4.486745 2.605681 3.464992 2.612017 2.355744 18 C 5.012629 2.930052 3.640296 2.353210 2.283036 19 O 5.192420 3.402988 4.259699 2.566229 1.436605 20 H 5.095567 3.956886 5.019538 4.043426 2.222159 21 H 5.336626 3.505354 4.213540 3.637753 3.233193 22 O 5.340119 4.291442 5.341069 3.679670 1.224231 23 O 5.686565 3.537933 3.932837 2.916454 3.427906 16 17 18 19 20 16 C 0.000000 17 C 1.451623 0.000000 18 C 2.335455 1.527000 0.000000 19 O 2.342993 2.386793 1.383656 0.000000 20 H 1.086884 2.245954 3.327474 3.320400 0.000000 21 H 2.174662 1.117412 2.214976 3.235286 2.562397 22 O 2.485030 3.567965 3.388427 2.230337 2.971423 23 O 3.539700 2.513307 1.222387 2.236109 4.494660 21 22 23 21 H 0.000000 22 O 4.435108 0.000000 23 O 2.884963 4.437384 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 -0.800940 -1.251470 -0.063626 2 6 0 -2.346514 1.073432 0.205536 3 6 0 -2.644022 0.189068 -0.808924 4 6 0 -1.958133 -1.019620 -0.897281 5 1 0 -0.572950 -2.353274 0.046353 6 1 0 -2.745181 2.100476 0.199819 7 1 0 -3.400880 0.445625 -1.568067 8 1 0 -2.233885 -1.770341 -1.652873 9 6 0 -1.752546 0.592583 1.466787 10 1 0 -1.191202 1.411190 1.995988 11 1 0 -2.624524 0.344345 2.143370 12 6 0 -0.872642 -0.639917 1.327889 13 1 0 -1.262857 -1.432269 2.022811 14 1 0 0.164472 -0.384148 1.676037 15 6 0 1.469284 1.310039 -0.332314 16 6 0 0.474777 0.665726 -1.154851 17 6 0 0.493527 -0.760965 -0.887625 18 6 0 1.723145 -0.934214 0.001056 19 8 0 2.243749 0.302698 0.337987 20 1 0 0.117749 1.102344 -2.083943 21 1 0 0.518815 -1.411975 -1.795455 22 8 0 1.777297 2.453697 -0.022610 23 8 0 2.293307 -1.931388 0.419132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594394 0.7314810 0.5999445 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1736977847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005766 0.002091 0.002583 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.285564037220E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.90D-01 Max=1.11D+01 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=7.51D-02 Max=6.44D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.40D-02 Max=2.36D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.89D-03 Max=3.21D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=8.10D-04 Max=9.80D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.40D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.79D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=5.91D-06 Max=8.67D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=1.12D-06 Max=1.31D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=2.37D-07 Max=1.94D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.57D-08 Max=2.76D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=3.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 141.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.003284317 -0.009708604 -0.001047309 2 6 -0.002405093 -0.003191191 0.002859922 3 6 0.001198811 -0.001258232 -0.002306446 4 6 -0.001329878 0.001209707 0.002150092 5 1 -0.002647502 0.000378320 0.001315741 6 1 0.002552119 0.000403384 -0.001732102 7 1 0.001906525 0.000522255 -0.001619272 8 1 0.000926156 0.000294584 -0.000989649 9 6 0.003470189 -0.000946646 -0.001057842 10 1 0.000971023 -0.000078456 -0.002902067 11 1 -0.000047135 0.000565287 0.000267235 12 6 -0.000419397 0.002360150 -0.001137516 13 1 0.000185332 -0.000208217 0.000215001 14 1 0.000049099 0.000124022 0.000293980 15 6 -0.002676054 0.001219929 0.004291710 16 6 0.003789416 -0.001539778 -0.005334679 17 6 -0.006162714 0.007958248 0.001496382 18 6 -0.000166110 -0.000724902 -0.000851288 19 8 -0.000116472 0.000481366 0.000828605 20 1 -0.005048972 0.004163552 0.005830375 21 1 0.001311165 -0.001637772 0.000407732 22 8 0.001531170 -0.000303191 -0.001819546 23 8 -0.000155995 -0.000083816 0.000840939 ------------------------------------------------------------------- Cartesian Forces: Max 0.009708604 RMS 0.002611233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005598745 RMS 0.000954540 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00729 0.00026 0.00163 0.00420 0.00715 Eigenvalues --- 0.00812 0.01004 0.01163 0.01515 0.01733 Eigenvalues --- 0.01827 0.02034 0.02582 0.02780 0.03005 Eigenvalues --- 0.03220 0.03333 0.03491 0.03650 0.03913 Eigenvalues --- 0.04021 0.04166 0.04738 0.05039 0.05477 Eigenvalues --- 0.05903 0.06742 0.07257 0.08362 0.08699 Eigenvalues --- 0.10404 0.10926 0.11344 0.11669 0.12823 Eigenvalues --- 0.13976 0.16036 0.16928 0.18726 0.23586 Eigenvalues --- 0.27814 0.29592 0.30789 0.31207 0.31731 Eigenvalues --- 0.32074 0.33202 0.34416 0.35037 0.35256 Eigenvalues --- 0.35938 0.36681 0.38209 0.38890 0.39645 Eigenvalues --- 0.40375 0.43552 0.49131 0.49848 0.60886 Eigenvalues --- 0.64703 1.15356 1.175361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R15 D13 D5 D14 1 0.72104 0.20452 0.14426 -0.14274 0.12916 D27 D53 D15 D32 A11 1 0.12580 -0.12495 0.12483 -0.11967 0.11926 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02646 -0.03638 -0.00471 -0.00729 2 R2 -0.01160 0.00290 -0.00098 0.00026 3 R3 0.03118 -0.00607 -0.00126 0.00163 4 R4 -0.17465 0.07861 -0.00437 0.00420 5 R5 0.05155 -0.03305 0.00264 0.00715 6 R6 -0.00261 0.00148 -0.00070 0.00812 7 R7 0.02436 -0.00115 0.00131 0.01004 8 R8 -0.68397 0.72104 0.00058 0.01163 9 R9 -0.02422 0.03329 0.00054 0.01515 10 R10 -0.00496 0.00028 0.00429 0.01733 11 R11 -0.00433 0.00311 -0.00086 0.01827 12 R12 0.01176 -0.00066 0.00172 0.02034 13 R13 -0.01207 0.00010 -0.00293 0.02582 14 R14 0.01079 -0.00014 0.00049 0.02780 15 R15 -0.10958 0.20452 -0.00109 0.03005 16 R16 -0.00941 0.00261 -0.00201 0.03220 17 R17 -0.00888 -0.00011 -0.00123 0.03333 18 R18 0.02743 -0.00134 -0.00012 0.03491 19 R19 -0.01721 0.00765 -0.00255 0.03650 20 R20 -0.00832 -0.00149 -0.00096 0.03913 21 R21 0.04658 -0.03761 -0.00221 0.04021 22 R22 0.01790 -0.00329 -0.00169 0.04166 23 R23 0.00002 0.00314 -0.00266 0.04738 24 R24 -0.00664 -0.00355 -0.00302 0.05039 25 R25 -0.00119 -0.00297 0.00027 0.05477 26 R26 -0.00775 0.00015 -0.00245 0.05903 27 A1 -0.00947 0.00787 0.00233 0.06742 28 A2 0.00288 0.01700 -0.00071 0.07257 29 A3 -0.04137 0.01092 0.00215 0.08362 30 A4 -0.01835 0.00722 -0.00016 0.08699 31 A5 0.04111 -0.06408 0.00092 0.10404 32 A6 0.03064 0.01081 -0.00014 0.10926 33 A7 -0.01925 0.00672 0.00029 0.11344 34 A8 0.00721 0.01958 0.00057 0.11669 35 A9 0.05624 -0.07378 0.00112 0.12823 36 A10 -0.01879 -0.01192 -0.00030 0.13976 37 A11 -0.02074 0.11926 -0.00017 0.16036 38 A12 0.09246 -0.09390 0.00079 0.16928 39 A13 -0.02107 0.01049 -0.00212 0.18726 40 A14 0.00492 0.00828 -0.00005 0.23586 41 A15 0.01629 -0.01837 0.00059 0.27814 42 A16 -0.02707 0.02606 0.00039 0.29592 43 A17 0.01173 -0.00024 0.00051 0.30789 44 A18 0.01640 -0.02380 -0.00004 0.31207 45 A19 0.01174 -0.01277 0.00005 0.31731 46 A20 -0.00046 -0.00666 0.00060 0.32074 47 A21 -0.03365 0.01925 0.00079 0.33202 48 A22 0.00100 0.00495 0.00005 0.34416 49 A23 0.00782 -0.00207 0.00007 0.35037 50 A24 0.01643 -0.00382 -0.00021 0.35256 51 A25 -0.02676 0.05504 -0.00012 0.35938 52 A26 -0.01863 0.01508 -0.00051 0.36681 53 A27 0.00549 -0.00838 -0.00016 0.38209 54 A28 -0.00116 0.00112 -0.00037 0.38890 55 A29 0.00476 -0.01447 0.00027 0.39645 56 A30 0.01086 0.00553 0.00080 0.40375 57 A31 -0.00014 -0.00033 0.00020 0.43552 58 A32 0.00810 -0.00669 -0.00063 0.49131 59 A33 -0.02711 0.00850 -0.00112 0.49848 60 A34 0.01967 -0.00167 -0.00028 0.60886 61 A35 -0.02746 0.02423 0.00139 0.64703 62 A36 0.06361 -0.08545 0.00012 1.15356 63 A37 0.08553 -0.01853 0.00037 1.17536 64 A38 -0.01887 0.00796 0.000001000.00000 65 A39 -0.02499 0.00528 0.000001000.00000 66 A40 -0.01166 0.02205 0.000001000.00000 67 A41 -0.01154 0.02002 0.000001000.00000 68 A42 -0.01907 -0.03258 0.000001000.00000 69 A43 0.06805 -0.03292 0.000001000.00000 70 A44 0.00044 0.00417 0.000001000.00000 71 A45 -0.03737 0.02179 0.000001000.00000 72 A46 -0.00349 0.01820 0.000001000.00000 73 A47 0.00397 -0.00331 0.000001000.00000 74 A48 -0.01082 -0.00311 0.000001000.00000 75 A49 0.00693 0.00642 0.000001000.00000 76 A50 0.00991 -0.00377 0.000001000.00000 77 A51 -0.11641 0.07698 0.000001000.00000 78 D1 0.05881 -0.07684 0.000001000.00000 79 D2 0.07336 -0.05212 0.000001000.00000 80 D3 0.08956 -0.10704 0.000001000.00000 81 D4 0.10412 -0.08233 0.000001000.00000 82 D5 0.08043 -0.14274 0.000001000.00000 83 D6 0.09499 -0.11803 0.000001000.00000 84 D7 -0.12163 0.10644 0.000001000.00000 85 D8 -0.12361 0.09135 0.000001000.00000 86 D9 -0.12141 0.08701 0.000001000.00000 87 D10 -0.09607 0.07725 0.000001000.00000 88 D11 -0.09804 0.06216 0.000001000.00000 89 D12 -0.09585 0.05783 0.000001000.00000 90 D13 -0.15024 0.14426 0.000001000.00000 91 D14 -0.15222 0.12916 0.000001000.00000 92 D15 -0.15002 0.12483 0.000001000.00000 93 D16 -0.00549 0.05130 0.000001000.00000 94 D17 -0.02260 0.04776 0.000001000.00000 95 D18 0.00069 0.03464 0.000001000.00000 96 D19 -0.01296 0.03529 0.000001000.00000 97 D20 -0.03006 0.03176 0.000001000.00000 98 D21 -0.00677 0.01864 0.000001000.00000 99 D22 0.00053 0.01303 0.000001000.00000 100 D23 -0.01658 0.00949 0.000001000.00000 101 D24 0.00671 -0.00362 0.000001000.00000 102 D25 0.02792 0.05804 0.000001000.00000 103 D26 0.02219 0.04367 0.000001000.00000 104 D27 -0.12343 0.12580 0.000001000.00000 105 D28 -0.12916 0.11144 0.000001000.00000 106 D29 0.02096 -0.03977 0.000001000.00000 107 D30 0.01524 -0.05413 0.000001000.00000 108 D31 0.07465 -0.11561 0.000001000.00000 109 D32 0.08127 -0.11967 0.000001000.00000 110 D33 0.08152 -0.11766 0.000001000.00000 111 D34 -0.07098 -0.04819 0.000001000.00000 112 D35 -0.06437 -0.05224 0.000001000.00000 113 D36 -0.06412 -0.05023 0.000001000.00000 114 D37 -0.04730 0.03304 0.000001000.00000 115 D38 -0.04069 0.02898 0.000001000.00000 116 D39 -0.04044 0.03100 0.000001000.00000 117 D40 0.00567 0.01571 0.000001000.00000 118 D41 0.00415 -0.00327 0.000001000.00000 119 D42 0.00416 0.01149 0.000001000.00000 120 D43 0.00273 0.03745 0.000001000.00000 121 D44 0.00120 0.01848 0.000001000.00000 122 D45 0.00122 0.03324 0.000001000.00000 123 D46 -0.02134 0.07386 0.000001000.00000 124 D47 -0.02287 0.05489 0.000001000.00000 125 D48 -0.02285 0.06965 0.000001000.00000 126 D49 0.03274 -0.00960 0.000001000.00000 127 D50 0.01823 -0.03599 0.000001000.00000 128 D51 0.03824 0.00515 0.000001000.00000 129 D52 0.02372 -0.02124 0.000001000.00000 130 D53 0.12211 -0.12495 0.000001000.00000 131 D54 0.11650 -0.11378 0.000001000.00000 132 D55 0.09279 -0.11100 0.000001000.00000 133 D56 0.04035 -0.00085 0.000001000.00000 134 D57 0.04212 0.01089 0.000001000.00000 135 D58 0.03398 0.01611 0.000001000.00000 136 D59 0.04470 0.00287 0.000001000.00000 137 D60 0.04647 0.01461 0.000001000.00000 138 D61 0.03832 0.01982 0.000001000.00000 139 D62 0.02999 0.00022 0.000001000.00000 140 D63 0.03176 0.01197 0.000001000.00000 141 D64 0.02362 0.01718 0.000001000.00000 142 D65 0.01460 0.05485 0.000001000.00000 143 D66 0.03049 -0.06659 0.000001000.00000 144 D67 -0.02263 0.01685 0.000001000.00000 145 D68 0.10773 -0.07002 0.000001000.00000 146 D69 0.01527 -0.06935 0.000001000.00000 147 D70 -0.03785 0.01409 0.000001000.00000 148 D71 0.09250 -0.07279 0.000001000.00000 149 D72 0.01128 -0.01542 0.000001000.00000 150 D73 0.02063 -0.01287 0.000001000.00000 151 D74 0.00346 -0.03173 0.000001000.00000 152 D75 0.03115 -0.00511 0.000001000.00000 153 D76 0.05725 -0.04373 0.000001000.00000 154 D77 -0.00491 -0.03743 0.000001000.00000 155 D78 0.02278 -0.01082 0.000001000.00000 156 D79 0.04888 -0.04944 0.000001000.00000 157 D80 -0.14159 0.04605 0.000001000.00000 158 D81 -0.11390 0.07266 0.000001000.00000 159 D82 -0.08780 0.03404 0.000001000.00000 160 D83 0.01706 -0.01322 0.000001000.00000 161 D84 0.16927 -0.10884 0.000001000.00000 162 D85 0.00765 -0.00966 0.000001000.00000 163 D86 0.00189 -0.01002 0.000001000.00000 164 D87 -0.01412 0.00055 0.000001000.00000 165 D88 -0.01988 0.00020 0.000001000.00000 166 D89 -0.06184 0.04075 0.000001000.00000 167 D90 -0.06760 0.04039 0.000001000.00000 168 D91 0.00127 0.01009 0.000001000.00000 169 D92 0.00591 0.01029 0.000001000.00000 RFO step: Lambda0=2.312360629D-03 Lambda=-5.45223357D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.03442802 RMS(Int)= 0.00119631 Iteration 2 RMS(Cart)= 0.00129544 RMS(Int)= 0.00059046 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00059046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73053 -0.00006 0.00000 -0.01317 -0.01285 2.71768 R2 2.13635 -0.00003 0.00000 -0.00348 -0.00348 2.13287 R3 2.87552 0.00013 0.00000 -0.00135 -0.00117 2.87435 R4 3.04429 -0.00192 0.00000 0.03194 0.03279 3.07708 R5 2.60463 0.00161 0.00000 -0.01378 -0.01374 2.59089 R6 2.08195 0.00018 0.00000 0.00136 0.00136 2.08331 R7 2.78680 0.00050 0.00000 -0.00219 -0.00164 2.78515 R8 5.96883 -0.00560 0.00000 0.18930 0.18861 6.15745 R9 2.63153 -0.00033 0.00000 0.01207 0.01236 2.64389 R10 2.08295 0.00004 0.00000 0.00045 0.00045 2.08340 R11 2.07916 0.00004 0.00000 0.00137 0.00137 2.08053 R12 2.12565 0.00043 0.00000 0.00148 0.00152 2.12717 R13 2.13776 0.00021 0.00000 -0.00015 -0.00015 2.13760 R14 2.87374 -0.00036 0.00000 -0.00268 -0.00237 2.87137 R15 8.11803 -0.00334 0.00000 -0.15347 -0.15397 7.96406 R16 2.12374 0.00017 0.00000 0.00127 0.00127 2.12501 R17 2.12309 0.00011 0.00000 0.00101 0.00101 2.12410 R18 2.72589 0.00055 0.00000 -0.00188 -0.00170 2.72419 R19 2.71479 -0.00010 0.00000 0.00062 0.00059 2.71538 R20 2.31346 0.00015 0.00000 0.00006 0.00006 2.31352 R21 2.74317 0.00073 0.00000 -0.01602 -0.01589 2.72728 R22 2.05391 0.00056 0.00000 -0.00348 -0.00300 2.05092 R23 2.88561 0.00028 0.00000 0.00317 0.00306 2.88867 R24 2.11160 0.00028 0.00000 -0.00058 -0.00058 2.11103 R25 2.61473 0.00039 0.00000 0.00041 0.00021 2.61494 R26 2.30998 0.00030 0.00000 -0.00007 -0.00007 2.30991 A1 1.95414 -0.00007 0.00000 0.00721 0.00741 1.96154 A2 2.01018 0.00082 0.00000 0.01147 0.01022 2.02040 A3 1.87503 -0.00204 0.00000 -0.02394 -0.02386 1.85117 A4 1.88834 -0.00022 0.00000 0.00641 0.00643 1.89477 A5 1.75632 0.00256 0.00000 0.00848 0.00818 1.76450 A6 1.96410 -0.00085 0.00000 -0.01021 -0.00920 1.95490 A7 2.11322 -0.00018 0.00000 -0.00134 -0.00127 2.11195 A8 2.10274 0.00061 0.00000 0.02100 0.01848 2.12122 A9 1.36227 -0.00074 0.00000 -0.04542 -0.04510 1.31716 A10 2.04221 0.00006 0.00000 -0.00313 -0.00347 2.03874 A11 2.02786 -0.00172 0.00000 0.02113 0.02075 2.04861 A12 1.53730 0.00055 0.00000 -0.03583 -0.03450 1.50280 A13 2.09128 -0.00013 0.00000 0.00671 0.00600 2.09728 A14 2.10108 0.00008 0.00000 0.00219 0.00253 2.10361 A15 2.09040 0.00004 0.00000 -0.00914 -0.00880 2.08160 A16 2.09108 -0.00017 0.00000 0.00862 0.00818 2.09926 A17 2.07997 -0.00005 0.00000 -0.00126 -0.00119 2.07878 A18 2.10873 0.00015 0.00000 -0.00937 -0.00927 2.09946 A19 1.94558 0.00004 0.00000 -0.01117 -0.01069 1.93489 A20 1.84690 0.00034 0.00000 0.00387 0.00378 1.85068 A21 2.00336 -0.00032 0.00000 0.00750 0.00708 2.01044 A22 1.83691 -0.00021 0.00000 0.00019 0.00006 1.83697 A23 1.92202 0.00030 0.00000 -0.00186 -0.00201 1.92000 A24 1.89946 -0.00016 0.00000 0.00147 0.00176 1.90121 A25 1.21634 -0.00016 0.00000 0.03021 0.02994 1.24628 A26 2.02252 0.00029 0.00000 0.00968 0.00908 2.03160 A27 1.87388 -0.00017 0.00000 -0.00196 -0.00195 1.87193 A28 1.90856 0.00021 0.00000 0.00110 0.00144 1.90999 A29 1.89024 0.00009 0.00000 -0.00058 -0.00034 1.88990 A30 1.89791 -0.00036 0.00000 -0.00490 -0.00481 1.89310 A31 1.86441 -0.00008 0.00000 -0.00438 -0.00448 1.85994 A32 1.90131 0.00000 0.00000 -0.00148 -0.00123 1.90008 A33 2.39645 0.00028 0.00000 0.00204 0.00178 2.39823 A34 1.98381 -0.00026 0.00000 0.00076 0.00050 1.98431 A35 1.88870 -0.00063 0.00000 0.01247 0.01261 1.90131 A36 1.62994 -0.00051 0.00000 -0.02367 -0.02400 1.60594 A37 1.59370 -0.00073 0.00000 -0.09282 -0.09096 1.50275 A38 1.90194 -0.00004 0.00000 0.00465 0.00416 1.90610 A39 2.13469 0.00052 0.00000 0.01668 0.01427 2.14896 A40 2.16087 0.00036 0.00000 0.02848 0.02393 2.18479 A41 1.96387 0.00161 0.00000 0.01531 0.01522 1.97909 A42 1.89107 -0.00093 0.00000 -0.01815 -0.01806 1.87300 A43 1.83004 -0.00047 0.00000 -0.01422 -0.01462 1.81542 A44 1.80189 -0.00022 0.00000 0.00093 0.00125 1.80314 A45 2.00792 0.00018 0.00000 0.01701 0.01696 2.02487 A46 1.96980 -0.00019 0.00000 -0.00217 -0.00245 1.96735 A47 1.92119 0.00012 0.00000 -0.00176 -0.00186 1.91934 A48 2.30123 0.00017 0.00000 0.00057 0.00060 2.30183 A49 2.06061 -0.00028 0.00000 0.00134 0.00137 2.06198 A50 1.88639 0.00007 0.00000 -0.00169 -0.00171 1.88468 A51 0.81910 0.00016 0.00000 0.09274 0.09286 0.91196 D1 2.78173 -0.00041 0.00000 -0.02353 -0.02371 2.75802 D2 -0.44771 -0.00129 0.00000 -0.04984 -0.04992 -0.49764 D3 0.61466 -0.00072 0.00000 -0.04761 -0.04747 0.56718 D4 -2.61478 -0.00159 0.00000 -0.07393 -0.07369 -2.68847 D5 -1.58896 0.00147 0.00000 -0.02302 -0.02353 -1.61249 D6 1.46478 0.00060 0.00000 -0.04933 -0.04974 1.41504 D7 -0.46871 0.00095 0.00000 0.05706 0.05692 -0.41179 D8 1.64595 0.00112 0.00000 0.06121 0.06101 1.70696 D9 -2.62059 0.00104 0.00000 0.05555 0.05543 -2.56516 D10 -2.66996 0.00060 0.00000 0.03356 0.03362 -2.63634 D11 -0.55530 0.00078 0.00000 0.03771 0.03771 -0.51759 D12 1.46135 0.00070 0.00000 0.03206 0.03213 1.49348 D13 1.68850 -0.00190 0.00000 0.02497 0.02491 1.71341 D14 -2.48002 -0.00173 0.00000 0.02912 0.02900 -2.45103 D15 -0.46337 -0.00180 0.00000 0.02346 0.02342 -0.43996 D16 1.11366 -0.00029 0.00000 0.01100 0.01071 1.12437 D17 3.09464 -0.00024 0.00000 0.00960 0.00949 3.10412 D18 -1.08090 -0.00118 0.00000 -0.00986 -0.00974 -1.09064 D19 -3.12322 0.00003 0.00000 0.01391 0.01364 -3.10958 D20 -1.14224 0.00008 0.00000 0.01250 0.01242 -1.12982 D21 0.96541 -0.00087 0.00000 -0.00695 -0.00681 0.95860 D22 -1.11697 0.00083 0.00000 0.02184 0.02178 -1.09519 D23 0.86401 0.00088 0.00000 0.02044 0.02056 0.88456 D24 2.97165 -0.00007 0.00000 0.00098 0.00133 2.97298 D25 2.95631 -0.00067 0.00000 0.02004 0.01999 2.97630 D26 -0.15381 -0.00040 0.00000 0.02900 0.02900 -0.12481 D27 -0.43087 0.00176 0.00000 0.09941 0.09960 -0.33127 D28 2.74220 0.00203 0.00000 0.10836 0.10861 2.85081 D29 0.97492 0.00176 0.00000 0.02108 0.02076 0.99569 D30 -2.13519 0.00203 0.00000 0.03003 0.02977 -2.10542 D31 2.73074 -0.00116 0.00000 -0.08927 -0.08970 2.64104 D32 -1.56447 -0.00120 0.00000 -0.09230 -0.09272 -1.65719 D33 0.53032 -0.00135 0.00000 -0.08330 -0.08357 0.44675 D34 -0.64675 0.00113 0.00000 -0.01297 -0.01314 -0.65989 D35 1.34123 0.00110 0.00000 -0.01600 -0.01615 1.32507 D36 -2.84717 0.00095 0.00000 -0.00699 -0.00701 -2.85418 D37 1.42304 -0.00051 0.00000 -0.00962 -0.00919 1.41384 D38 -2.87217 -0.00055 0.00000 -0.01265 -0.01221 -2.88438 D39 -0.77738 -0.00070 0.00000 -0.00364 -0.00306 -0.78045 D40 -2.99848 -0.00025 0.00000 -0.01065 -0.01079 -3.00928 D41 -1.05689 -0.00061 0.00000 -0.01219 -0.01315 -1.07004 D42 1.10696 -0.00035 0.00000 0.00675 0.00693 1.11389 D43 1.20876 0.00033 0.00000 0.01042 0.01068 1.21944 D44 -3.13283 -0.00003 0.00000 0.00888 0.00832 -3.12451 D45 -0.96898 0.00023 0.00000 0.02781 0.02840 -0.94058 D46 -0.87401 0.00036 0.00000 0.02850 0.02900 -0.84501 D47 1.06758 0.00000 0.00000 0.02696 0.02664 1.09423 D48 -3.05175 0.00026 0.00000 0.04589 0.04672 -3.00502 D49 -0.17117 -0.00064 0.00000 -0.03230 -0.03219 -0.20336 D50 3.05975 0.00025 0.00000 -0.00598 -0.00609 3.05365 D51 2.93914 -0.00091 0.00000 -0.04099 -0.04089 2.89825 D52 -0.11313 -0.00002 0.00000 -0.01467 -0.01479 -0.12792 D53 -0.90505 0.00124 0.00000 -0.01824 -0.01873 -0.92379 D54 -2.89924 0.00093 0.00000 -0.01758 -0.01814 -2.91738 D55 1.33945 0.00108 0.00000 -0.01849 -0.01924 1.32021 D56 -0.06569 -0.00014 0.00000 0.00457 0.00444 -0.06125 D57 -2.17156 -0.00018 0.00000 0.00104 0.00110 -2.17046 D58 2.09175 0.00005 0.00000 0.00913 0.00909 2.10084 D59 -2.27824 -0.00020 0.00000 0.01536 0.01505 -2.26319 D60 1.89908 -0.00023 0.00000 0.01183 0.01171 1.91078 D61 -0.12080 0.00000 0.00000 0.01992 0.01970 -0.10110 D62 1.99974 -0.00002 0.00000 0.01532 0.01510 2.01483 D63 -0.10613 -0.00006 0.00000 0.01179 0.01175 -0.09438 D64 -2.12601 0.00017 0.00000 0.01988 0.01975 -2.10626 D65 -1.62443 0.00014 0.00000 0.00963 0.01047 -1.61396 D66 1.87560 -0.00050 0.00000 -0.02500 -0.02549 1.85011 D67 0.12490 0.00036 0.00000 -0.00521 -0.00515 0.11975 D68 -2.59790 -0.00163 0.00000 -0.12662 -0.12589 -2.72379 D69 -1.19808 -0.00107 0.00000 -0.05282 -0.05342 -1.25151 D70 -2.94879 -0.00021 0.00000 -0.03304 -0.03309 -2.98187 D71 0.61160 -0.00220 0.00000 -0.15445 -0.15382 0.45778 D72 -0.04421 -0.00008 0.00000 0.00490 0.00485 -0.03936 D73 3.04713 0.00036 0.00000 0.02557 0.02557 3.07270 D74 -0.04034 -0.00003 0.00000 -0.01502 -0.01481 -0.05514 D75 -2.07532 0.00044 0.00000 -0.00134 -0.00133 -2.07664 D76 2.05414 0.00073 0.00000 -0.00932 -0.00935 2.04479 D77 1.88960 -0.00091 0.00000 -0.00994 -0.00982 1.87977 D78 -0.14538 -0.00045 0.00000 0.00374 0.00366 -0.14173 D79 -2.29911 -0.00016 0.00000 -0.00424 -0.00436 -2.30348 D80 -1.67846 0.00116 0.00000 0.11011 0.11101 -1.56745 D81 2.56975 0.00163 0.00000 0.12379 0.12449 2.69424 D82 0.41602 0.00192 0.00000 0.11581 0.11647 0.53249 D83 -1.57304 0.00145 0.00000 0.04526 0.04616 -1.52688 D84 2.04974 -0.00076 0.00000 -0.08803 -0.08888 1.96086 D85 -1.96440 -0.00089 0.00000 -0.01096 -0.01091 -1.97531 D86 1.19638 -0.00128 0.00000 -0.02056 -0.02060 1.17577 D87 0.12149 0.00042 0.00000 -0.00121 -0.00110 0.12040 D88 -3.00092 0.00003 0.00000 -0.01081 -0.01079 -3.01170 D89 2.30022 0.00038 0.00000 0.01909 0.01924 2.31946 D90 -0.82219 -0.00001 0.00000 0.00949 0.00955 -0.81264 D91 -0.04973 -0.00023 0.00000 -0.00184 -0.00188 -0.05161 D92 3.07567 0.00011 0.00000 0.00626 0.00630 3.08197 Item Value Threshold Converged? Maximum Force 0.005599 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.193603 0.001800 NO RMS Displacement 0.034500 0.001200 NO Predicted change in Energy=-1.731723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942670 -1.202756 -0.080172 2 6 0 -1.772099 1.464242 0.340304 3 6 0 -2.323443 0.741690 -0.686187 4 6 0 -2.016765 -0.615260 -0.834758 5 1 0 -1.047724 -2.322310 0.017018 6 1 0 -1.877348 2.560798 0.383472 7 1 0 -2.981200 1.229563 -1.424304 8 1 0 -2.520878 -1.217247 -1.606522 9 6 0 -1.199997 0.804081 1.527355 10 1 0 -0.378800 1.429108 1.976869 11 1 0 -2.022359 0.790176 2.303935 12 6 0 -0.709066 -0.616393 1.303725 13 1 0 -1.225808 -1.288627 2.042366 14 1 0 0.387670 -0.656440 1.546624 15 6 0 1.988438 0.556228 -0.541632 16 6 0 0.786700 0.267401 -1.283629 17 6 0 0.381770 -1.092719 -1.021009 18 6 0 1.555102 -1.661475 -0.223206 19 8 0 2.456534 -0.654645 0.074330 20 1 0 0.445457 0.871310 -2.118327 21 1 0 0.129335 -1.710479 -1.916877 22 8 0 2.672436 1.537379 -0.280278 23 8 0 1.808833 -2.794216 0.159755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824470 0.000000 3 C 2.460621 1.371038 0.000000 4 C 1.438134 2.401034 1.399085 0.000000 5 H 1.128665 3.868748 3.392647 2.139762 0.000000 6 H 3.905500 1.102441 2.156925 3.404537 4.966620 7 H 3.446516 2.151939 1.102489 2.163579 4.293197 8 H 2.195608 3.397232 2.173346 1.100971 2.455042 9 C 2.584135 1.473839 2.483101 2.874233 3.475432 10 H 3.387636 2.149619 3.368389 3.842866 4.285046 11 H 3.289600 2.091133 3.005633 3.438993 3.983399 12 C 1.521041 2.527303 2.900061 2.506629 2.163437 13 H 2.143061 3.282337 3.573792 3.058901 2.280844 14 H 2.171343 3.258389 3.780257 3.384373 2.678652 15 C 3.449401 3.967863 4.318288 4.183295 4.220942 16 C 2.569123 3.258380 3.202323 2.973213 3.429782 17 C 1.628319 3.609761 3.285626 2.452678 2.152405 18 C 2.543569 4.599773 4.586138 3.771842 2.696130 19 O 3.446576 4.737274 5.037491 4.564909 3.881266 20 H 3.222223 3.363628 3.120037 3.149600 4.121711 21 H 2.186426 4.334647 3.680196 2.641255 2.345156 22 O 4.540636 4.488247 5.075104 5.189403 5.368908 23 O 3.187645 5.566878 5.503994 4.513547 2.898791 6 7 8 9 10 6 H 0.000000 7 H 2.501746 0.000000 8 H 4.318314 2.496393 0.000000 9 C 2.203027 3.473616 3.956220 0.000000 10 H 2.462780 4.287223 4.942913 1.125649 0.000000 11 H 2.616163 3.874558 4.423792 1.131172 1.793458 12 C 3.508032 4.001536 3.480406 1.519463 2.178594 13 H 4.241993 4.630387 3.872555 2.155302 2.847419 14 H 4.102907 4.871622 4.326255 2.157354 2.263205 15 C 4.451789 5.092131 4.961163 3.808970 3.564910 16 C 3.890507 3.891352 3.639851 3.483765 3.652232 17 C 4.519333 4.106728 2.963730 3.548802 3.990658 18 C 5.475158 5.511694 4.327183 4.090720 4.258170 19 O 5.405292 5.946856 5.283599 4.196353 4.000101 20 H 3.809041 3.514541 3.663763 4.000379 4.214400 21 H 5.249970 4.308353 2.713526 4.466863 5.027570 22 O 4.710465 5.776431 6.026392 4.336011 3.796903 23 O 6.504933 6.453252 4.934872 4.885808 5.091572 11 12 13 14 15 11 H 0.000000 12 C 2.168776 0.000000 13 H 2.241502 1.124504 0.000000 14 H 2.911092 1.124026 1.802424 0.000000 15 C 4.923258 3.472306 4.517954 2.897211 0.000000 16 C 4.586362 3.116538 4.187320 3.003837 1.441581 17 C 4.514463 2.611743 3.465105 2.604441 2.351640 18 C 5.019487 2.924068 3.606285 2.346335 2.281968 19 O 5.207603 3.396160 4.223120 2.539262 1.436918 20 H 5.064888 3.905973 4.976929 3.971048 2.228460 21 H 5.357080 3.503173 4.205945 3.629542 3.238136 22 O 5.410874 4.310725 5.345772 3.656578 1.224261 23 O 5.667751 3.520142 3.875573 2.917738 3.427780 16 17 18 19 20 16 C 0.000000 17 C 1.443214 0.000000 18 C 2.331416 1.528620 0.000000 19 O 2.341488 2.386697 1.383768 0.000000 20 H 1.085299 2.250683 3.352282 3.343757 0.000000 21 H 2.178335 1.117108 2.214437 3.239683 2.608860 22 O 2.485067 3.565564 3.388858 2.230992 2.963360 23 O 3.535762 2.515115 1.222351 2.237091 4.525984 21 22 23 21 H 0.000000 22 O 4.437837 0.000000 23 O 2.882291 4.438710 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 -0.806298 -1.247427 -0.070122 2 6 0 -2.422661 1.049457 0.228754 3 6 0 -2.645318 0.202206 -0.825919 4 6 0 -1.938173 -1.001152 -0.922435 5 1 0 -0.582126 -2.348163 0.039480 6 1 0 -2.851961 2.064791 0.241977 7 1 0 -3.353027 0.477087 -1.625336 8 1 0 -2.173349 -1.720879 -1.721700 9 6 0 -1.783431 0.581741 1.471666 10 1 0 -1.226119 1.419831 1.975743 11 1 0 -2.627481 0.318917 2.177395 12 6 0 -0.875801 -0.626985 1.316884 13 1 0 -1.230508 -1.427195 2.022828 14 1 0 0.158582 -0.340589 1.650745 15 6 0 1.498614 1.306624 -0.320254 16 6 0 0.504410 0.678207 -1.153804 17 6 0 0.500716 -0.742448 -0.899660 18 6 0 1.717742 -0.941594 0.003595 19 8 0 2.250944 0.285849 0.355581 20 1 0 0.071510 1.158625 -2.025394 21 1 0 0.520149 -1.401588 -1.801374 22 8 0 1.835705 2.445114 -0.021881 23 8 0 2.262792 -1.950039 0.427976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594243 0.7216387 0.5953775 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.5988267105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003153 0.002693 0.001965 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.302521585123E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.91D-01 Max=1.11D+01 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=7.67D-02 Max=6.41D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.44D-02 Max=2.53D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.90D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=8.37D-04 Max=9.47D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.59D-04 Max=2.41D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=3.33D-05 Max=4.06D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=7.13D-06 Max=9.61D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=1.35D-06 Max=1.18D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=2.61D-07 Max=2.15D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.62D-08 Max=2.60D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 143.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000988680 -0.004189932 -0.000256623 2 6 -0.000239492 -0.001557296 0.001361175 3 6 0.000506412 -0.001165358 -0.001794310 4 6 -0.000947372 0.000816261 0.001032007 5 1 -0.001068189 0.000181056 0.000494061 6 1 0.001023147 0.000181619 -0.000761702 7 1 0.001009613 0.000256439 -0.000722495 8 1 0.000398340 0.000164690 -0.000370104 9 6 0.001367273 -0.000307786 -0.000317828 10 1 0.000731314 -0.000250209 -0.002552617 11 1 0.000114392 0.000354259 0.000195120 12 6 -0.000257450 0.000972077 -0.000495913 13 1 0.000067142 -0.000058893 0.000056457 14 1 0.000004204 -0.000003722 0.000113890 15 6 -0.001041479 0.000939150 0.002648798 16 6 0.002128844 -0.001058540 -0.003719233 17 6 -0.002706831 0.003139634 0.000829521 18 6 -0.000135965 -0.000404880 -0.000376574 19 8 -0.000122766 0.000371855 0.000536656 20 1 -0.003429159 0.002744609 0.004765403 21 1 0.000866215 -0.000784233 0.000170240 22 8 0.000834675 -0.000356403 -0.001232428 23 8 -0.000091548 0.000015602 0.000396497 ------------------------------------------------------------------- Cartesian Forces: Max 0.004765403 RMS 0.001419589 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003145742 RMS 0.000526378 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00457 0.00012 0.00152 0.00402 0.00674 Eigenvalues --- 0.00794 0.00969 0.01099 0.01457 0.01719 Eigenvalues --- 0.01803 0.02029 0.02392 0.02718 0.02933 Eigenvalues --- 0.03203 0.03330 0.03443 0.03631 0.03942 Eigenvalues --- 0.03950 0.04156 0.04692 0.05037 0.05510 Eigenvalues --- 0.05849 0.06800 0.07303 0.08326 0.08774 Eigenvalues --- 0.10639 0.10927 0.11395 0.11663 0.12859 Eigenvalues --- 0.13899 0.15515 0.16784 0.17482 0.23688 Eigenvalues --- 0.28123 0.29608 0.30907 0.31220 0.31647 Eigenvalues --- 0.32339 0.33431 0.34370 0.34974 0.35293 Eigenvalues --- 0.35920 0.36838 0.38157 0.39166 0.39877 Eigenvalues --- 0.40675 0.43606 0.49590 0.50675 0.61489 Eigenvalues --- 0.65206 1.15297 1.174821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R15 D13 D5 D14 1 0.69202 0.20040 0.15358 -0.14487 0.14107 D15 D7 A11 D27 D53 1 0.13774 0.12787 0.12368 0.12317 -0.12118 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02596 -0.03711 -0.00279 -0.00457 2 R2 -0.00978 0.00115 -0.00071 0.00012 3 R3 0.03190 -0.00770 -0.00147 0.00152 4 R4 -0.19319 0.09614 0.00312 0.00402 5 R5 0.05000 -0.02643 0.00181 0.00674 6 R6 -0.00248 0.00086 -0.00029 0.00794 7 R7 0.02083 0.00076 0.00073 0.00969 8 R8 -0.67412 0.69202 0.00003 0.01099 9 R9 -0.02484 0.02929 -0.00032 0.01457 10 R10 -0.00449 -0.00021 0.00199 0.01719 11 R11 -0.00407 0.00271 0.00040 0.01803 12 R12 0.01254 -0.00018 0.00017 0.02029 13 R13 -0.01082 -0.00080 -0.00177 0.02392 14 R14 0.01046 0.00018 0.00034 0.02718 15 R15 -0.06119 0.20040 0.00031 0.02933 16 R16 -0.00860 0.00234 -0.00086 0.03203 17 R17 -0.00813 0.00005 0.00043 0.03330 18 R18 0.02563 0.00388 0.00002 0.03443 19 R19 -0.01637 0.00406 -0.00123 0.03631 20 R20 -0.00743 -0.00216 0.00003 0.03942 21 R21 0.04665 -0.03580 0.00100 0.03950 22 R22 0.01785 -0.00107 0.00071 0.04156 23 R23 -0.00009 0.00061 -0.00127 0.04692 24 R24 -0.00572 -0.00513 -0.00121 0.05037 25 R25 -0.00238 -0.00061 0.00032 0.05510 26 R26 -0.00690 -0.00031 -0.00099 0.05849 27 A1 -0.01151 0.01193 0.00096 0.06800 28 A2 0.00596 0.02154 -0.00033 0.07303 29 A3 -0.04059 0.00332 0.00103 0.08326 30 A4 -0.02215 0.01116 0.00004 0.08774 31 A5 0.03826 -0.06515 0.00045 0.10639 32 A6 0.03546 0.00555 -0.00013 0.10927 33 A7 -0.01750 0.00500 0.00003 0.11395 34 A8 0.01333 0.01402 0.00019 0.11663 35 A9 0.05311 -0.06993 0.00032 0.12859 36 A10 -0.01621 -0.01115 0.00018 0.13899 37 A11 -0.02088 0.12368 -0.00040 0.15515 38 A12 0.09157 -0.08673 -0.00049 0.16784 39 A13 -0.01905 0.00769 -0.00059 0.17482 40 A14 0.00354 0.00771 0.00016 0.23688 41 A15 0.01571 -0.01469 -0.00012 0.28123 42 A16 -0.02699 0.02359 0.00011 0.29608 43 A17 0.01148 0.00077 0.00029 0.30907 44 A18 0.01703 -0.02132 -0.00003 0.31220 45 A19 0.01378 -0.01235 0.00003 0.31647 46 A20 -0.00213 -0.00085 0.00023 0.32339 47 A21 -0.03365 0.01530 0.00044 0.33431 48 A22 0.00098 0.00349 -0.00001 0.34370 49 A23 0.00816 -0.00394 0.00001 0.34974 50 A24 0.01562 -0.00226 -0.00019 0.35293 51 A25 -0.03389 0.05262 -0.00001 0.35920 52 A26 -0.01711 0.01239 -0.00048 0.36838 53 A27 0.00537 -0.00750 -0.00010 0.38157 54 A28 -0.00213 0.00215 -0.00054 0.39166 55 A29 0.00307 -0.01152 -0.00012 0.39877 56 A30 0.01128 0.00355 0.00017 0.40675 57 A31 0.00077 -0.00035 0.00017 0.43606 58 A32 0.00896 -0.00558 -0.00065 0.49590 59 A33 -0.02523 0.00532 -0.00092 0.50675 60 A34 0.01653 0.00047 0.00000 0.61489 61 A35 -0.03346 0.02546 0.00122 0.65206 62 A36 0.06311 -0.08118 -0.00004 1.15297 63 A37 0.09289 -0.01423 0.00015 1.17482 64 A38 -0.01950 0.00491 0.000001000.00000 65 A39 -0.01583 0.00167 0.000001000.00000 66 A40 -0.00560 0.01620 0.000001000.00000 67 A41 -0.01349 0.01459 0.000001000.00000 68 A42 -0.02151 -0.03601 0.000001000.00000 69 A43 0.07448 -0.03676 0.000001000.00000 70 A44 0.00005 0.00629 0.000001000.00000 71 A45 -0.04203 0.02695 0.000001000.00000 72 A46 0.00015 0.02195 0.000001000.00000 73 A47 0.00465 -0.00374 0.000001000.00000 74 A48 -0.01017 -0.00075 0.000001000.00000 75 A49 0.00555 0.00450 0.000001000.00000 76 A50 0.00872 -0.00315 0.000001000.00000 77 A51 -0.12850 0.08060 0.000001000.00000 78 D1 0.05525 -0.07568 0.000001000.00000 79 D2 0.07163 -0.04676 0.000001000.00000 80 D3 0.09137 -0.12019 0.000001000.00000 81 D4 0.10775 -0.09128 0.000001000.00000 82 D5 0.07298 -0.14487 0.000001000.00000 83 D6 0.08937 -0.11595 0.000001000.00000 84 D7 -0.12408 0.12787 0.000001000.00000 85 D8 -0.12736 0.11537 0.000001000.00000 86 D9 -0.12466 0.11203 0.000001000.00000 87 D10 -0.09394 0.08487 0.000001000.00000 88 D11 -0.09722 0.07237 0.000001000.00000 89 D12 -0.09452 0.06903 0.000001000.00000 90 D13 -0.14540 0.15358 0.000001000.00000 91 D14 -0.14868 0.14107 0.000001000.00000 92 D15 -0.14598 0.13774 0.000001000.00000 93 D16 -0.00249 0.05892 0.000001000.00000 94 D17 -0.02259 0.05239 0.000001000.00000 95 D18 0.00489 0.04239 0.000001000.00000 96 D19 -0.01393 0.04556 0.000001000.00000 97 D20 -0.03403 0.03902 0.000001000.00000 98 D21 -0.00655 0.02903 0.000001000.00000 99 D22 -0.00428 0.02548 0.000001000.00000 100 D23 -0.02438 0.01895 0.000001000.00000 101 D24 0.00310 0.00895 0.000001000.00000 102 D25 0.02197 0.06675 0.000001000.00000 103 D26 0.01590 0.04644 0.000001000.00000 104 D27 -0.12838 0.12317 0.000001000.00000 105 D28 -0.13445 0.10287 0.000001000.00000 106 D29 0.01714 -0.03952 0.000001000.00000 107 D30 0.01107 -0.05983 0.000001000.00000 108 D31 0.08180 -0.10999 0.000001000.00000 109 D32 0.08842 -0.11230 0.000001000.00000 110 D33 0.08605 -0.10642 0.000001000.00000 111 D34 -0.06281 -0.05448 0.000001000.00000 112 D35 -0.05618 -0.05679 0.000001000.00000 113 D36 -0.05856 -0.05090 0.000001000.00000 114 D37 -0.04044 0.03729 0.000001000.00000 115 D38 -0.03381 0.03498 0.000001000.00000 116 D39 -0.03618 0.04086 0.000001000.00000 117 D40 0.00886 0.01947 0.000001000.00000 118 D41 0.00635 -0.00190 0.000001000.00000 119 D42 -0.00342 0.01916 0.000001000.00000 120 D43 0.00430 0.04779 0.000001000.00000 121 D44 0.00179 0.02642 0.000001000.00000 122 D45 -0.00798 0.04748 0.000001000.00000 123 D46 -0.02344 0.08347 0.000001000.00000 124 D47 -0.02595 0.06211 0.000001000.00000 125 D48 -0.03572 0.08317 0.000001000.00000 126 D49 0.03504 -0.00484 0.000001000.00000 127 D50 0.01887 -0.03560 0.000001000.00000 128 D51 0.04077 0.01572 0.000001000.00000 129 D52 0.02460 -0.01504 0.000001000.00000 130 D53 0.11994 -0.12118 0.000001000.00000 131 D54 0.11543 -0.11626 0.000001000.00000 132 D55 0.09254 -0.11358 0.000001000.00000 133 D56 0.04062 -0.02265 0.000001000.00000 134 D57 0.04288 -0.01235 0.000001000.00000 135 D58 0.03446 -0.00775 0.000001000.00000 136 D59 0.04169 -0.01466 0.000001000.00000 137 D60 0.04395 -0.00436 0.000001000.00000 138 D61 0.03553 0.00025 0.000001000.00000 139 D62 0.02730 -0.01541 0.000001000.00000 140 D63 0.02956 -0.00511 0.000001000.00000 141 D64 0.02114 -0.00050 0.000001000.00000 142 D65 0.00151 0.07295 0.000001000.00000 143 D66 0.03060 -0.06492 0.000001000.00000 144 D67 -0.01939 0.01471 0.000001000.00000 145 D68 0.11816 -0.06430 0.000001000.00000 146 D69 0.02041 -0.07251 0.000001000.00000 147 D70 -0.02958 0.00711 0.000001000.00000 148 D71 0.10797 -0.07189 0.000001000.00000 149 D72 0.00976 -0.01411 0.000001000.00000 150 D73 0.01625 -0.00833 0.000001000.00000 151 D74 0.00234 -0.03788 0.000001000.00000 152 D75 0.03422 -0.00575 0.000001000.00000 153 D76 0.05973 -0.05483 0.000001000.00000 154 D77 -0.01250 -0.04110 0.000001000.00000 155 D78 0.01938 -0.00897 0.000001000.00000 156 D79 0.04490 -0.05805 0.000001000.00000 157 D80 -0.15578 0.03678 0.000001000.00000 158 D81 -0.12390 0.06891 0.000001000.00000 159 D82 -0.09838 0.01983 0.000001000.00000 160 D83 0.00604 -0.01000 0.000001000.00000 161 D84 0.16855 -0.09926 0.000001000.00000 162 D85 0.01362 -0.00370 0.000001000.00000 163 D86 0.00987 -0.00425 0.000001000.00000 164 D87 -0.01151 -0.00026 0.000001000.00000 165 D88 -0.01527 -0.00081 0.000001000.00000 166 D89 -0.06340 0.05052 0.000001000.00000 167 D90 -0.06716 0.04997 0.000001000.00000 168 D91 0.00049 0.00985 0.000001000.00000 169 D92 0.00356 0.01029 0.000001000.00000 RFO step: Lambda0=1.318813257D-03 Lambda=-2.97713625D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.03445745 RMS(Int)= 0.00089775 Iteration 2 RMS(Cart)= 0.00093702 RMS(Int)= 0.00043148 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00043148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71768 0.00010 0.00000 -0.01270 -0.01254 2.70514 R2 2.13287 -0.00004 0.00000 -0.00225 -0.00225 2.13062 R3 2.87435 -0.00003 0.00000 -0.00284 -0.00264 2.87171 R4 3.07708 -0.00054 0.00000 0.03702 0.03761 3.11468 R5 2.59089 0.00140 0.00000 -0.00899 -0.00898 2.58190 R6 2.08331 0.00005 0.00000 0.00073 0.00073 2.08404 R7 2.78515 0.00022 0.00000 -0.00051 0.00016 2.78532 R8 6.15745 -0.00315 0.00000 0.16215 0.16179 6.31923 R9 2.64389 -0.00053 0.00000 0.00921 0.00934 2.65323 R10 2.08340 -0.00001 0.00000 0.00000 0.00000 2.08340 R11 2.08053 -0.00001 0.00000 0.00096 0.00096 2.08150 R12 2.12717 0.00014 0.00000 0.00070 0.00092 2.12809 R13 2.13760 0.00005 0.00000 -0.00104 -0.00104 2.13656 R14 2.87137 -0.00020 0.00000 -0.00100 -0.00077 2.87060 R15 7.96406 -0.00259 0.00000 -0.19222 -0.19291 7.77115 R16 2.12501 0.00004 0.00000 0.00056 0.00056 2.12556 R17 2.12410 0.00003 0.00000 0.00072 0.00072 2.12482 R18 2.72419 0.00061 0.00000 0.00135 0.00141 2.72561 R19 2.71538 -0.00005 0.00000 -0.00061 -0.00062 2.71476 R20 2.31352 -0.00008 0.00000 -0.00048 -0.00048 2.31304 R21 2.72728 0.00066 0.00000 -0.01295 -0.01284 2.71444 R22 2.05092 0.00036 0.00000 -0.00203 -0.00138 2.04954 R23 2.88867 0.00013 0.00000 0.00033 0.00029 2.88896 R24 2.11103 0.00010 0.00000 -0.00177 -0.00177 2.10925 R25 2.61494 0.00035 0.00000 0.00103 0.00096 2.61590 R26 2.30991 0.00009 0.00000 -0.00027 -0.00027 2.30964 A1 1.96154 -0.00003 0.00000 0.00724 0.00725 1.96880 A2 2.02040 0.00044 0.00000 0.01085 0.01017 2.03057 A3 1.85117 -0.00092 0.00000 -0.01350 -0.01363 1.83754 A4 1.89477 -0.00009 0.00000 0.00780 0.00768 1.90245 A5 1.76450 0.00116 0.00000 -0.00635 -0.00646 1.75804 A6 1.95490 -0.00050 0.00000 -0.00912 -0.00834 1.94656 A7 2.11195 -0.00010 0.00000 -0.00162 -0.00124 2.11070 A8 2.12122 0.00025 0.00000 0.01192 0.01060 2.13182 A9 1.31716 -0.00029 0.00000 -0.02647 -0.02647 1.29069 A10 2.03874 0.00000 0.00000 -0.00433 -0.00419 2.03454 A11 2.04861 -0.00086 0.00000 0.03451 0.03429 2.08289 A12 1.50280 0.00031 0.00000 -0.03665 -0.03559 1.46721 A13 2.09728 -0.00014 0.00000 0.00352 0.00309 2.10037 A14 2.10361 0.00008 0.00000 0.00213 0.00235 2.10596 A15 2.08160 0.00006 0.00000 -0.00558 -0.00537 2.07623 A16 2.09926 -0.00008 0.00000 0.00703 0.00677 2.10602 A17 2.07878 -0.00001 0.00000 -0.00006 0.00006 2.07884 A18 2.09946 0.00004 0.00000 -0.00751 -0.00738 2.09209 A19 1.93489 -0.00002 0.00000 -0.01054 -0.01016 1.92473 A20 1.85068 0.00028 0.00000 0.00510 0.00493 1.85561 A21 2.01044 -0.00023 0.00000 0.00573 0.00541 2.01585 A22 1.83697 -0.00011 0.00000 0.00200 0.00184 1.83881 A23 1.92000 0.00019 0.00000 -0.00349 -0.00359 1.91641 A24 1.90121 -0.00010 0.00000 0.00154 0.00187 1.90309 A25 1.24628 -0.00001 0.00000 0.03431 0.03404 1.28032 A26 2.03160 0.00018 0.00000 0.00520 0.00472 2.03632 A27 1.87193 -0.00008 0.00000 -0.00038 -0.00033 1.87160 A28 1.90999 0.00003 0.00000 -0.00051 -0.00027 1.90972 A29 1.88990 0.00003 0.00000 0.00009 0.00031 1.89021 A30 1.89310 -0.00015 0.00000 -0.00297 -0.00291 1.89019 A31 1.85994 -0.00002 0.00000 -0.00196 -0.00203 1.85791 A32 1.90008 -0.00005 0.00000 -0.00111 -0.00103 1.89905 A33 2.39823 0.00011 0.00000 0.00010 -0.00001 2.39822 A34 1.98431 -0.00005 0.00000 0.00158 0.00147 1.98578 A35 1.90131 -0.00023 0.00000 0.02519 0.02497 1.92628 A36 1.60594 -0.00009 0.00000 -0.01517 -0.01549 1.59045 A37 1.50275 -0.00067 0.00000 -0.08839 -0.08688 1.41587 A38 1.90610 -0.00007 0.00000 0.00261 0.00240 1.90849 A39 2.14896 0.00022 0.00000 0.00817 0.00706 2.15602 A40 2.18479 0.00019 0.00000 0.01735 0.01402 2.19881 A41 1.97909 0.00054 0.00000 0.00199 0.00182 1.98091 A42 1.87300 -0.00028 0.00000 -0.01169 -0.01153 1.86148 A43 1.81542 -0.00019 0.00000 -0.01245 -0.01257 1.80286 A44 1.80314 -0.00010 0.00000 0.00247 0.00257 1.80571 A45 2.02487 0.00012 0.00000 0.01567 0.01564 2.04052 A46 1.96735 -0.00012 0.00000 0.00240 0.00221 1.96956 A47 1.91934 0.00008 0.00000 -0.00137 -0.00141 1.91793 A48 2.30183 0.00007 0.00000 0.00087 0.00088 2.30271 A49 2.06198 -0.00015 0.00000 0.00053 0.00055 2.06253 A50 1.88468 0.00013 0.00000 -0.00097 -0.00097 1.88371 A51 0.91196 0.00029 0.00000 0.09173 0.09220 1.00416 D1 2.75802 -0.00007 0.00000 -0.01874 -0.01878 2.73923 D2 -0.49764 -0.00051 0.00000 -0.02464 -0.02464 -0.52227 D3 0.56718 -0.00029 0.00000 -0.04530 -0.04517 0.52201 D4 -2.68847 -0.00073 0.00000 -0.05119 -0.05103 -2.73950 D5 -1.61249 0.00078 0.00000 -0.03019 -0.03048 -1.64296 D6 1.41504 0.00034 0.00000 -0.03609 -0.03633 1.37871 D7 -0.41179 0.00044 0.00000 0.04836 0.04825 -0.36354 D8 1.70696 0.00053 0.00000 0.05164 0.05156 1.75851 D9 -2.56516 0.00047 0.00000 0.04887 0.04885 -2.51631 D10 -2.63634 0.00021 0.00000 0.02313 0.02310 -2.61324 D11 -0.51759 0.00030 0.00000 0.02642 0.02640 -0.49119 D12 1.49348 0.00024 0.00000 0.02365 0.02370 1.51718 D13 1.71341 -0.00088 0.00000 0.03102 0.03083 1.74424 D14 -2.45103 -0.00079 0.00000 0.03431 0.03413 -2.41689 D15 -0.43996 -0.00084 0.00000 0.03154 0.03143 -0.40853 D16 1.12437 -0.00013 0.00000 0.02537 0.02515 1.14952 D17 3.10412 -0.00013 0.00000 0.02232 0.02223 3.12636 D18 -1.09064 -0.00049 0.00000 0.01340 0.01343 -1.07722 D19 -3.10958 0.00000 0.00000 0.02566 0.02549 -3.08409 D20 -1.12982 -0.00001 0.00000 0.02261 0.02258 -1.10725 D21 0.95860 -0.00037 0.00000 0.01369 0.01377 0.97237 D22 -1.09519 0.00032 0.00000 0.02749 0.02751 -1.06769 D23 0.88456 0.00031 0.00000 0.02445 0.02459 0.90915 D24 2.97298 -0.00005 0.00000 0.01552 0.01578 2.98877 D25 2.97630 -0.00022 0.00000 0.02909 0.02902 3.00532 D26 -0.12481 -0.00012 0.00000 0.02715 0.02712 -0.09769 D27 -0.33127 0.00086 0.00000 0.07226 0.07222 -0.25904 D28 2.85081 0.00096 0.00000 0.07033 0.07032 2.92113 D29 0.99569 0.00094 0.00000 0.00314 0.00315 0.99883 D30 -2.10542 0.00104 0.00000 0.00121 0.00124 -2.10418 D31 2.64104 -0.00059 0.00000 -0.07336 -0.07344 2.56759 D32 -1.65719 -0.00058 0.00000 -0.07331 -0.07353 -1.73072 D33 0.44675 -0.00065 0.00000 -0.06421 -0.06423 0.38251 D34 -0.65989 0.00044 0.00000 -0.03174 -0.03183 -0.69172 D35 1.32507 0.00045 0.00000 -0.03170 -0.03192 1.29315 D36 -2.85418 0.00039 0.00000 -0.02260 -0.02262 -2.87679 D37 1.41384 -0.00037 0.00000 -0.01309 -0.01251 1.40133 D38 -2.88438 -0.00036 0.00000 -0.01304 -0.01260 -2.89698 D39 -0.78045 -0.00043 0.00000 -0.00395 -0.00330 -0.78375 D40 -3.00928 -0.00010 0.00000 0.00350 0.00320 -3.00608 D41 -1.07004 -0.00025 0.00000 0.00479 0.00386 -1.06618 D42 1.11389 -0.00005 0.00000 0.02351 0.02390 1.13780 D43 1.21944 0.00013 0.00000 0.01792 0.01796 1.23740 D44 -3.12451 -0.00002 0.00000 0.01922 0.01862 -3.10589 D45 -0.94058 0.00018 0.00000 0.03794 0.03866 -0.90191 D46 -0.84501 0.00013 0.00000 0.03613 0.03648 -0.80853 D47 1.09423 -0.00002 0.00000 0.03743 0.03715 1.13137 D48 -3.00502 0.00018 0.00000 0.05615 0.05719 -2.94784 D49 -0.20336 -0.00033 0.00000 -0.01502 -0.01496 -0.21833 D50 3.05365 0.00012 0.00000 -0.00955 -0.00956 3.04409 D51 2.89825 -0.00043 0.00000 -0.01294 -0.01292 2.88534 D52 -0.12792 0.00002 0.00000 -0.00747 -0.00752 -0.13543 D53 -0.92379 0.00077 0.00000 -0.01764 -0.01833 -0.94212 D54 -2.91738 0.00051 0.00000 -0.01973 -0.02029 -2.93767 D55 1.32021 0.00060 0.00000 -0.02092 -0.02172 1.29849 D56 -0.06125 -0.00009 0.00000 0.00226 0.00226 -0.05899 D57 -2.17046 -0.00012 0.00000 -0.00085 -0.00077 -2.17123 D58 2.10084 -0.00003 0.00000 0.00297 0.00297 2.10381 D59 -2.26319 -0.00003 0.00000 0.01502 0.01484 -2.24835 D60 1.91078 -0.00007 0.00000 0.01191 0.01180 1.92259 D61 -0.10110 0.00002 0.00000 0.01572 0.01555 -0.08555 D62 2.01483 0.00005 0.00000 0.01367 0.01356 2.02839 D63 -0.09438 0.00002 0.00000 0.01056 0.01052 -0.08386 D64 -2.10626 0.00011 0.00000 0.01437 0.01426 -2.09200 D65 -1.61396 -0.00003 0.00000 0.02015 0.02022 -1.59374 D66 1.85011 -0.00016 0.00000 -0.01570 -0.01618 1.83394 D67 0.11975 0.00006 0.00000 -0.00985 -0.00979 0.10996 D68 -2.72379 -0.00108 0.00000 -0.10673 -0.10609 -2.82988 D69 -1.25151 -0.00050 0.00000 -0.03623 -0.03678 -1.28828 D70 -2.98187 -0.00028 0.00000 -0.03037 -0.03039 -3.01226 D71 0.45778 -0.00142 0.00000 -0.12725 -0.12669 0.33109 D72 -0.03936 0.00002 0.00000 0.00524 0.00518 -0.03418 D73 3.07270 0.00027 0.00000 0.02038 0.02039 3.09309 D74 -0.05514 0.00005 0.00000 -0.02305 -0.02253 -0.07767 D75 -2.07664 0.00018 0.00000 -0.01158 -0.01123 -2.08787 D76 2.04479 0.00033 0.00000 -0.02606 -0.02584 2.01895 D77 1.87977 -0.00024 0.00000 -0.00144 -0.00133 1.87844 D78 -0.14173 -0.00011 0.00000 0.01003 0.00997 -0.13176 D79 -2.30348 0.00004 0.00000 -0.00446 -0.00464 -2.30812 D80 -1.56745 0.00094 0.00000 0.09588 0.09637 -1.47108 D81 2.69424 0.00107 0.00000 0.10735 0.10767 2.80191 D82 0.53249 0.00122 0.00000 0.09286 0.09306 0.62554 D83 -1.52688 0.00084 0.00000 0.03873 0.03885 -1.48803 D84 1.96086 -0.00045 0.00000 -0.07092 -0.07146 1.88940 D85 -1.97531 -0.00032 0.00000 -0.00540 -0.00529 -1.98060 D86 1.17577 -0.00051 0.00000 -0.00939 -0.00936 1.16641 D87 0.12040 0.00013 0.00000 -0.00721 -0.00716 0.11324 D88 -3.01170 -0.00006 0.00000 -0.01120 -0.01124 -3.02294 D89 2.31946 0.00014 0.00000 0.01531 0.01545 2.33491 D90 -0.81264 -0.00005 0.00000 0.01132 0.01137 -0.80126 D91 -0.05161 -0.00010 0.00000 0.00170 0.00168 -0.04993 D92 3.08197 0.00006 0.00000 0.00507 0.00512 3.08710 Item Value Threshold Converged? Maximum Force 0.003146 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.213129 0.001800 NO RMS Displacement 0.034493 0.001200 NO Predicted change in Energy=-8.542292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945613 -1.196103 -0.074375 2 6 0 -1.840770 1.460966 0.358301 3 6 0 -2.338631 0.740551 -0.690446 4 6 0 -2.005146 -0.614885 -0.841680 5 1 0 -1.043362 -2.314604 0.028599 6 1 0 -1.990131 2.551983 0.418318 7 1 0 -2.977439 1.221045 -1.449739 8 1 0 -2.482133 -1.211931 -1.634951 9 6 0 -1.219148 0.815271 1.528396 10 1 0 -0.396513 1.464203 1.941121 11 1 0 -2.011610 0.787687 2.334340 12 6 0 -0.697416 -0.592660 1.298058 13 1 0 -1.176154 -1.274733 2.053544 14 1 0 0.405652 -0.600465 1.515942 15 6 0 2.023761 0.524417 -0.540716 16 6 0 0.814498 0.258298 -1.280429 17 6 0 0.391930 -1.091863 -1.031842 18 6 0 1.551104 -1.685856 -0.231445 19 8 0 2.469862 -0.695927 0.072104 20 1 0 0.426304 0.915939 -2.050562 21 1 0 0.119202 -1.707855 -1.921789 22 8 0 2.735337 1.489317 -0.294095 23 8 0 1.780533 -2.823384 0.152199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.836993 0.000000 3 C 2.463873 1.366285 0.000000 4 C 1.431496 2.403358 1.404026 0.000000 5 H 1.127476 3.872918 3.395397 2.138097 0.000000 6 H 3.921978 1.102827 2.152231 3.408353 4.973119 7 H 3.444205 2.149090 1.102487 2.164655 4.292663 8 H 2.190101 3.395405 2.173676 1.101481 2.460356 9 C 2.586373 1.473926 2.486380 2.877569 3.475113 10 H 3.382450 2.142711 3.349723 3.828092 4.284336 11 H 3.297527 2.094569 3.042778 3.471938 3.984741 12 C 1.519644 2.531360 2.902617 2.507814 2.167093 13 H 2.141816 3.286277 3.597528 3.083010 2.280212 14 H 2.170210 3.261295 3.767965 3.372023 2.692601 15 C 3.463357 4.076759 4.370309 4.197699 4.217985 16 C 2.582216 3.343995 3.243898 2.984181 3.432932 17 C 1.648219 3.665294 3.306093 2.451456 2.163259 18 C 2.549142 4.664237 4.607404 3.763812 2.682201 19 O 3.455011 4.828628 5.076077 4.568070 3.868430 20 H 3.201279 3.352507 3.086347 3.117172 4.113299 21 H 2.192865 4.368264 3.681282 2.621845 2.350258 22 O 4.561704 4.622465 5.144210 5.215332 5.371453 23 O 3.182963 5.613553 5.511733 4.494066 2.872023 6 7 8 9 10 6 H 0.000000 7 H 2.497160 0.000000 8 H 4.315672 2.489780 0.000000 9 C 2.200648 3.482173 3.963767 0.000000 10 H 2.458010 4.268283 4.929483 1.126137 0.000000 11 H 2.604677 3.929362 4.469356 1.130621 1.794669 12 C 3.511956 4.004800 3.488733 1.519056 2.175951 13 H 4.240316 4.663318 3.913378 2.155400 2.849957 14 H 4.108830 4.853707 4.317560 2.155097 2.255461 15 C 4.598054 5.130655 4.951297 3.857756 3.591718 16 C 4.001584 3.915908 3.626987 3.512184 3.646799 17 C 4.588549 4.108141 2.939114 3.575968 3.999203 18 C 5.560739 5.517429 4.296678 4.126376 4.293732 19 O 5.528139 5.971924 5.263321 4.244208 4.046665 20 H 3.822455 3.469804 3.627611 3.940379 4.112317 21 H 5.298264 4.288411 2.663674 4.478965 5.024937 22 O 4.895594 5.834663 6.026327 4.406105 3.847766 23 O 6.571400 6.446853 4.894998 4.912415 5.130612 11 12 13 14 15 11 H 0.000000 12 C 2.169411 0.000000 13 H 2.242858 1.124799 0.000000 14 H 2.905151 1.124409 1.801601 0.000000 15 C 4.961802 3.468971 4.495173 2.848416 0.000000 16 C 4.618842 3.107831 4.174717 2.953696 1.442329 17 C 4.543225 2.619983 3.465824 2.594776 2.348710 18 C 5.039306 2.930922 3.581639 2.354463 2.281306 19 O 5.234732 3.397835 4.189816 2.520862 1.436591 20 H 5.018689 3.840817 4.920427 3.875546 2.232665 21 H 5.374266 3.503989 4.203429 3.623032 3.243108 22 O 5.471240 4.318955 5.333961 3.615363 1.224007 23 O 5.672912 3.525529 3.841280 2.948128 3.427399 16 17 18 19 20 16 C 0.000000 17 C 1.436417 0.000000 18 C 2.328667 1.528774 0.000000 19 O 2.340966 2.386056 1.384275 0.000000 20 H 1.084569 2.251719 3.368040 3.358564 0.000000 21 H 2.181866 1.116169 2.215421 3.244258 2.644842 22 O 2.485535 3.563470 3.389403 2.231562 2.957291 23 O 3.533046 2.515619 1.222207 2.237781 4.546276 21 22 23 21 H 0.000000 22 O 4.440209 0.000000 23 O 2.881988 4.439619 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 -0.812185 -1.236802 -0.058305 2 6 0 -2.499619 1.025916 0.226655 3 6 0 -2.662629 0.189274 -0.841143 4 6 0 -1.924943 -1.002200 -0.927738 5 1 0 -0.577806 -2.332678 0.065495 6 1 0 -2.974854 2.020926 0.244980 7 1 0 -3.346300 0.454849 -1.664271 8 1 0 -2.127912 -1.715038 -1.742554 9 6 0 -1.819063 0.597483 1.461866 10 1 0 -1.269691 1.464288 1.925571 11 1 0 -2.634825 0.331623 2.198177 12 6 0 -0.879813 -0.587180 1.313823 13 1 0 -1.196381 -1.382274 2.043743 14 1 0 0.150635 -0.261739 1.624561 15 6 0 1.531489 1.300002 -0.316491 16 6 0 0.528901 0.681585 -1.148772 17 6 0 0.511573 -0.733258 -0.901356 18 6 0 1.719853 -0.949975 0.009821 19 8 0 2.267653 0.270983 0.363931 20 1 0 0.030900 1.191698 -1.966127 21 1 0 0.516845 -1.402458 -1.794651 22 8 0 1.895134 2.434583 -0.035988 23 8 0 2.245714 -1.965348 0.441421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2648399 0.7090063 0.5878510 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.8610726650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002761 0.002149 0.001374 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.310929824380E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.90D-01 Max=1.11D+01 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=7.74D-02 Max=7.05D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.46D-02 Max=2.60D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.89D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=8.45D-04 Max=9.43D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.69D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=3.65D-05 Max=4.28D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=7.83D-06 Max=9.74D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=1.46D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=2.66D-07 Max=2.16D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.54D-08 Max=2.43D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=3.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 143.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000007568 -0.001989425 0.000211450 2 6 0.000474808 -0.000856825 0.000811785 3 6 0.000261780 -0.000932593 -0.001240985 4 6 -0.000585519 0.000556010 0.000418118 5 1 -0.000384719 0.000081581 0.000206826 6 1 0.000389121 0.000067631 -0.000361813 7 1 0.000490123 0.000127305 -0.000312949 8 1 0.000153862 0.000078979 -0.000112268 9 6 0.000550983 0.000010878 -0.000164460 10 1 0.000522328 -0.000274257 -0.002071070 11 1 0.000143384 0.000225925 0.000137244 12 6 -0.000200032 0.000467513 -0.000264648 13 1 -0.000025245 0.000003408 -0.000015299 14 1 0.000001577 -0.000064958 0.000046749 15 6 -0.000338521 0.000565322 0.001587352 16 6 0.000939101 -0.000476839 -0.002572896 17 6 -0.001008393 0.001323888 0.000349465 18 6 -0.000128261 -0.000244882 -0.000176189 19 8 -0.000081289 0.000245906 0.000343845 20 1 -0.002078263 0.001709566 0.003664158 21 1 0.000500191 -0.000369680 0.000058019 22 8 0.000441243 -0.000282545 -0.000757047 23 8 -0.000045827 0.000028091 0.000214613 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664158 RMS 0.000859929 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001982359 RMS 0.000319528 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00325 0.00006 0.00147 0.00374 0.00539 Eigenvalues --- 0.00785 0.00937 0.00996 0.01296 0.01626 Eigenvalues --- 0.01779 0.02079 0.02313 0.02700 0.02874 Eigenvalues --- 0.03191 0.03319 0.03408 0.03598 0.03876 Eigenvalues --- 0.03964 0.04097 0.04649 0.05015 0.05493 Eigenvalues --- 0.05817 0.06809 0.07285 0.08277 0.08806 Eigenvalues --- 0.10732 0.10909 0.11433 0.11677 0.12821 Eigenvalues --- 0.13768 0.14399 0.16602 0.17054 0.23792 Eigenvalues --- 0.28361 0.29671 0.30976 0.31268 0.31607 Eigenvalues --- 0.32553 0.33651 0.34401 0.34939 0.35325 Eigenvalues --- 0.35926 0.36975 0.38086 0.39425 0.39998 Eigenvalues --- 0.40892 0.43522 0.49664 0.51634 0.62000 Eigenvalues --- 0.65750 1.15401 1.175151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R15 D13 D7 R4 1 0.65174 0.19752 0.15631 0.15016 0.14812 D14 D15 D8 D5 D9 1 0.14529 0.14291 0.13914 -0.13813 0.13677 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02530 -0.04492 -0.00167 -0.00325 2 R2 -0.00850 -0.00261 -0.00059 0.00006 3 R3 0.03257 -0.01179 -0.00141 0.00147 4 R4 -0.21015 0.14812 0.00162 0.00374 5 R5 0.04842 -0.02421 -0.00167 0.00539 6 R6 -0.00230 0.00027 -0.00013 0.00785 7 R7 0.01765 0.00284 0.00042 0.00937 8 R8 -0.66464 0.65174 -0.00004 0.00996 9 R9 -0.02521 0.03003 -0.00037 0.01296 10 R10 -0.00407 -0.00081 -0.00054 0.01626 11 R11 -0.00382 0.00226 0.00068 0.01779 12 R12 0.01298 -0.00024 0.00019 0.02079 13 R13 -0.00972 -0.00162 -0.00087 0.02313 14 R14 0.00994 0.00064 -0.00039 0.02700 15 R15 -0.01619 0.19752 0.00011 0.02874 16 R16 -0.00786 0.00221 -0.00039 0.03191 17 R17 -0.00751 0.00017 0.00022 0.03319 18 R18 0.02401 0.01066 0.00003 0.03408 19 R19 -0.01574 0.00045 -0.00064 0.03598 20 R20 -0.00665 -0.00316 0.00034 0.03876 21 R21 0.04634 -0.04203 -0.00016 0.03964 22 R22 0.01721 0.00062 0.00034 0.04097 23 R23 0.00019 -0.00344 -0.00065 0.04649 24 R24 -0.00483 -0.00889 -0.00050 0.05015 25 R25 -0.00373 0.00256 0.00024 0.05493 26 R26 -0.00620 -0.00089 -0.00045 0.05817 27 A1 -0.01334 0.02333 0.00046 0.06809 28 A2 0.00824 0.02859 0.00015 0.07285 29 A3 -0.04126 -0.00930 0.00056 0.08277 30 A4 -0.02513 0.02025 0.00002 0.08806 31 A5 0.03774 -0.07607 0.00031 0.10732 32 A6 0.03992 -0.00356 -0.00012 0.10909 33 A7 -0.01735 0.00532 -0.00005 0.11433 34 A8 0.01818 0.01026 -0.00006 0.11677 35 A9 0.04909 -0.06559 0.00008 0.12821 36 A10 -0.01522 -0.01065 0.00014 0.13768 37 A11 -0.02269 0.11955 -0.00010 0.14399 38 A12 0.09097 -0.07674 -0.00020 0.16602 39 A13 -0.01689 0.00472 0.00004 0.17054 40 A14 0.00232 0.00875 0.00016 0.23792 41 A15 0.01471 -0.01267 0.00012 0.28361 42 A16 -0.02710 0.01998 -0.00001 0.29671 43 A17 0.01116 0.00425 -0.00020 0.30976 44 A18 0.01740 -0.02095 -0.00003 0.31268 45 A19 0.01562 -0.01160 0.00003 0.31607 46 A20 -0.00333 0.00251 0.00004 0.32553 47 A21 -0.03362 0.01185 0.00016 0.33651 48 A22 0.00082 0.00351 0.00001 0.34401 49 A23 0.00839 -0.00552 0.00002 0.34939 50 A24 0.01475 -0.00094 -0.00018 0.35325 51 A25 -0.04051 0.04995 0.00002 0.35926 52 A26 -0.01521 0.00822 -0.00031 0.36975 53 A27 0.00492 -0.00640 -0.00006 0.38086 54 A28 -0.00262 0.00358 -0.00048 0.39425 55 A29 0.00148 -0.00885 -0.00006 0.39998 56 A30 0.01143 0.00313 -0.00015 0.40892 57 A31 0.00118 -0.00066 0.00015 0.43522 58 A32 0.01003 -0.00538 -0.00071 0.49664 59 A33 -0.02366 0.00222 -0.00053 0.51634 60 A34 0.01372 0.00331 0.00009 0.62000 61 A35 -0.03892 0.01620 0.00091 0.65750 62 A36 0.06133 -0.07113 -0.00007 1.15401 63 A37 0.09812 -0.00819 0.00007 1.17515 64 A38 -0.02034 0.00219 0.000001000.00000 65 A39 -0.00754 -0.00241 0.000001000.00000 66 A40 -0.00002 0.01462 0.000001000.00000 67 A41 -0.01319 0.00611 0.000001000.00000 68 A42 -0.02508 -0.04714 0.000001000.00000 69 A43 0.08003 -0.04979 0.000001000.00000 70 A44 -0.00023 0.01080 0.000001000.00000 71 A45 -0.04580 0.04108 0.000001000.00000 72 A46 0.00244 0.03284 0.000001000.00000 73 A47 0.00517 -0.00526 0.000001000.00000 74 A48 -0.00970 0.00272 0.000001000.00000 75 A49 0.00454 0.00254 0.000001000.00000 76 A50 0.00749 -0.00327 0.000001000.00000 77 A51 -0.13980 0.08315 0.000001000.00000 78 D1 0.05172 -0.05439 0.000001000.00000 79 D2 0.06692 -0.02435 0.000001000.00000 80 D3 0.09285 -0.13103 0.000001000.00000 81 D4 0.10805 -0.10100 0.000001000.00000 82 D5 0.06782 -0.13813 0.000001000.00000 83 D6 0.08301 -0.10810 0.000001000.00000 84 D7 -0.12539 0.15016 0.000001000.00000 85 D8 -0.12986 0.13914 0.000001000.00000 86 D9 -0.12718 0.13677 0.000001000.00000 87 D10 -0.09070 0.07496 0.000001000.00000 88 D11 -0.09517 0.06395 0.000001000.00000 89 D12 -0.09249 0.06157 0.000001000.00000 90 D13 -0.14237 0.15631 0.000001000.00000 91 D14 -0.14684 0.14529 0.000001000.00000 92 D15 -0.14416 0.14291 0.000001000.00000 93 D16 -0.00237 0.06848 0.000001000.00000 94 D17 -0.02450 0.05626 0.000001000.00000 95 D18 0.00525 0.04919 0.000001000.00000 96 D19 -0.01632 0.05984 0.000001000.00000 97 D20 -0.03845 0.04762 0.000001000.00000 98 D21 -0.00870 0.04055 0.000001000.00000 99 D22 -0.00932 0.04150 0.000001000.00000 100 D23 -0.03145 0.02928 0.000001000.00000 101 D24 -0.00170 0.02221 0.000001000.00000 102 D25 0.01599 0.07272 0.000001000.00000 103 D26 0.01118 0.04860 0.000001000.00000 104 D27 -0.12875 0.12126 0.000001000.00000 105 D28 -0.13356 0.09714 0.000001000.00000 106 D29 0.01592 -0.03196 0.000001000.00000 107 D30 0.01110 -0.05607 0.000001000.00000 108 D31 0.08499 -0.10046 0.000001000.00000 109 D32 0.09171 -0.10061 0.000001000.00000 110 D33 0.08690 -0.09251 0.000001000.00000 111 D34 -0.05407 -0.05293 0.000001000.00000 112 D35 -0.04734 -0.05308 0.000001000.00000 113 D36 -0.05215 -0.04498 0.000001000.00000 114 D37 -0.03523 0.04076 0.000001000.00000 115 D38 -0.02850 0.04061 0.000001000.00000 116 D39 -0.03331 0.04871 0.000001000.00000 117 D40 0.00991 0.02673 0.000001000.00000 118 D41 0.00643 0.00290 0.000001000.00000 119 D42 -0.01345 0.03125 0.000001000.00000 120 D43 0.00518 0.05690 0.000001000.00000 121 D44 0.00170 0.03307 0.000001000.00000 122 D45 -0.01818 0.06143 0.000001000.00000 123 D46 -0.02589 0.09307 0.000001000.00000 124 D47 -0.02937 0.06924 0.000001000.00000 125 D48 -0.04925 0.09759 0.000001000.00000 126 D49 0.03472 -0.00324 0.000001000.00000 127 D50 0.01987 -0.03525 0.000001000.00000 128 D51 0.03920 0.02094 0.000001000.00000 129 D52 0.02435 -0.01108 0.000001000.00000 130 D53 0.11968 -0.11501 0.000001000.00000 131 D54 0.11580 -0.11435 0.000001000.00000 132 D55 0.09391 -0.11244 0.000001000.00000 133 D56 0.04109 -0.04744 0.000001000.00000 134 D57 0.04393 -0.03774 0.000001000.00000 135 D58 0.03584 -0.03399 0.000001000.00000 136 D59 0.03912 -0.03633 0.000001000.00000 137 D60 0.04197 -0.02664 0.000001000.00000 138 D61 0.03387 -0.02289 0.000001000.00000 139 D62 0.02531 -0.03698 0.000001000.00000 140 D63 0.02816 -0.02728 0.000001000.00000 141 D64 0.02006 -0.02353 0.000001000.00000 142 D65 -0.01051 0.09005 0.000001000.00000 143 D66 0.02924 -0.05985 0.000001000.00000 144 D67 -0.01611 0.01388 0.000001000.00000 145 D68 0.12386 -0.06016 0.000001000.00000 146 D69 0.02221 -0.07112 0.000001000.00000 147 D70 -0.02313 0.00261 0.000001000.00000 148 D71 0.11684 -0.07143 0.000001000.00000 149 D72 0.00851 -0.01464 0.000001000.00000 150 D73 0.01325 -0.00629 0.000001000.00000 151 D74 0.00098 -0.04439 0.000001000.00000 152 D75 0.03707 0.00229 0.000001000.00000 153 D76 0.06352 -0.07501 0.000001000.00000 154 D77 -0.02036 -0.05418 0.000001000.00000 155 D78 0.01573 -0.00750 0.000001000.00000 156 D79 0.04218 -0.08481 0.000001000.00000 157 D80 -0.16579 0.01961 0.000001000.00000 158 D81 -0.12970 0.06629 0.000001000.00000 159 D82 -0.10324 -0.01102 0.000001000.00000 160 D83 -0.00004 0.00269 0.000001000.00000 161 D84 0.16612 -0.08192 0.000001000.00000 162 D85 0.01776 0.00709 0.000001000.00000 163 D86 0.01491 0.00601 0.000001000.00000 164 D87 -0.00859 -0.00190 0.000001000.00000 165 D88 -0.01145 -0.00298 0.000001000.00000 166 D89 -0.06452 0.07759 0.000001000.00000 167 D90 -0.06737 0.07651 0.000001000.00000 168 D91 -0.00058 0.01144 0.000001000.00000 169 D92 0.00178 0.01235 0.000001000.00000 RFO step: Lambda0=7.030689484D-04 Lambda=-1.80828490D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.03445856 RMS(Int)= 0.00156322 Iteration 2 RMS(Cart)= 0.00140421 RMS(Int)= 0.00035308 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00035308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70514 0.00011 0.00000 -0.01542 -0.01529 2.68984 R2 2.13062 -0.00003 0.00000 -0.00288 -0.00288 2.12774 R3 2.87171 -0.00013 0.00000 -0.00481 -0.00454 2.86717 R4 3.11468 0.00008 0.00000 0.05618 0.05659 3.17127 R5 2.58190 0.00104 0.00000 -0.00748 -0.00754 2.57437 R6 2.08404 -0.00001 0.00000 0.00034 0.00034 2.08438 R7 2.78532 -0.00005 0.00000 0.00036 0.00099 2.78631 R8 6.31923 -0.00182 0.00000 0.13246 0.13215 6.45138 R9 2.65323 -0.00048 0.00000 0.00904 0.00911 2.66233 R10 2.08340 -0.00001 0.00000 -0.00029 -0.00029 2.08311 R11 2.08150 -0.00003 0.00000 0.00068 0.00068 2.08218 R12 2.12809 0.00001 0.00000 0.00022 0.00060 2.12869 R13 2.13656 -0.00001 0.00000 -0.00130 -0.00130 2.13527 R14 2.87060 -0.00015 0.00000 -0.00021 -0.00003 2.87057 R15 7.77115 -0.00198 0.00000 -0.21840 -0.21906 7.55209 R16 2.12556 0.00000 0.00000 0.00038 0.00038 2.12595 R17 2.12482 0.00001 0.00000 0.00059 0.00059 2.12542 R18 2.72561 0.00051 0.00000 0.00458 0.00460 2.73021 R19 2.71476 -0.00003 0.00000 -0.00157 -0.00159 2.71318 R20 2.31304 -0.00012 0.00000 -0.00098 -0.00098 2.31206 R21 2.71444 0.00049 0.00000 -0.01455 -0.01447 2.69997 R22 2.04954 0.00015 0.00000 -0.00100 -0.00034 2.04920 R23 2.88896 0.00007 0.00000 -0.00177 -0.00178 2.88718 R24 2.10925 0.00004 0.00000 -0.00355 -0.00355 2.10570 R25 2.61590 0.00025 0.00000 0.00191 0.00188 2.61778 R26 2.30964 0.00003 0.00000 -0.00047 -0.00047 2.30917 A1 1.96880 -0.00001 0.00000 0.01159 0.01137 1.98016 A2 2.03057 0.00026 0.00000 0.01174 0.01130 2.04188 A3 1.83754 -0.00045 0.00000 -0.01274 -0.01293 1.82461 A4 1.90245 -0.00004 0.00000 0.01087 0.01057 1.91302 A5 1.75804 0.00058 0.00000 -0.01662 -0.01651 1.74153 A6 1.94656 -0.00032 0.00000 -0.01048 -0.01000 1.93656 A7 2.11070 -0.00005 0.00000 -0.00083 -0.00063 2.11007 A8 2.13182 0.00012 0.00000 0.00794 0.00717 2.13899 A9 1.29069 -0.00008 0.00000 -0.01266 -0.01280 1.27789 A10 2.03454 -0.00002 0.00000 -0.00435 -0.00410 2.03044 A11 2.08289 -0.00047 0.00000 0.03427 0.03418 2.11708 A12 1.46721 0.00018 0.00000 -0.03658 -0.03581 1.43139 A13 2.10037 -0.00011 0.00000 0.00180 0.00144 2.10181 A14 2.10596 0.00006 0.00000 0.00250 0.00267 2.10863 A15 2.07623 0.00005 0.00000 -0.00411 -0.00394 2.07229 A16 2.10602 -0.00007 0.00000 0.00539 0.00521 2.11123 A17 2.07884 0.00002 0.00000 0.00174 0.00183 2.08067 A18 2.09209 0.00003 0.00000 -0.00681 -0.00672 2.08536 A19 1.92473 -0.00003 0.00000 -0.00909 -0.00886 1.91587 A20 1.85561 0.00020 0.00000 0.00491 0.00470 1.86031 A21 2.01585 -0.00015 0.00000 0.00431 0.00402 2.01987 A22 1.83881 -0.00007 0.00000 0.00269 0.00253 1.84134 A23 1.91641 0.00013 0.00000 -0.00346 -0.00346 1.91295 A24 1.90309 -0.00007 0.00000 0.00102 0.00139 1.90448 A25 1.28032 0.00006 0.00000 0.04104 0.04081 1.32113 A26 2.03632 0.00013 0.00000 0.00232 0.00191 2.03824 A27 1.87160 -0.00005 0.00000 -0.00004 0.00006 1.87166 A28 1.90972 -0.00003 0.00000 -0.00077 -0.00062 1.90910 A29 1.89021 0.00000 0.00000 0.00047 0.00069 1.89089 A30 1.89019 -0.00006 0.00000 -0.00133 -0.00130 1.88889 A31 1.85791 0.00001 0.00000 -0.00089 -0.00095 1.85695 A32 1.89905 -0.00004 0.00000 -0.00102 -0.00100 1.89805 A33 2.39822 0.00005 0.00000 -0.00105 -0.00110 2.39712 A34 1.98578 0.00000 0.00000 0.00228 0.00223 1.98801 A35 1.92628 -0.00008 0.00000 0.02421 0.02373 1.95002 A36 1.59045 0.00002 0.00000 -0.00868 -0.00895 1.58150 A37 1.41587 -0.00046 0.00000 -0.07379 -0.07246 1.34341 A38 1.90849 -0.00008 0.00000 0.00063 0.00056 1.90905 A39 2.15602 0.00008 0.00000 0.00204 0.00137 2.15739 A40 2.19881 0.00012 0.00000 0.01215 0.01010 2.20891 A41 1.98091 0.00016 0.00000 -0.00456 -0.00491 1.97599 A42 1.86148 -0.00007 0.00000 -0.01512 -0.01494 1.84654 A43 1.80286 -0.00008 0.00000 -0.01633 -0.01621 1.78665 A44 1.80571 -0.00004 0.00000 0.00458 0.00459 1.81029 A45 2.04052 0.00008 0.00000 0.01975 0.01966 2.06017 A46 1.96956 -0.00006 0.00000 0.00900 0.00863 1.97819 A47 1.91793 0.00005 0.00000 -0.00189 -0.00189 1.91604 A48 2.30271 0.00004 0.00000 0.00191 0.00191 2.30463 A49 2.06253 -0.00010 0.00000 -0.00002 -0.00002 2.06251 A50 1.88371 0.00011 0.00000 -0.00099 -0.00099 1.88272 A51 1.00416 0.00027 0.00000 0.08335 0.08397 1.08813 D1 2.73923 0.00001 0.00000 -0.00686 -0.00676 2.73248 D2 -0.52227 -0.00018 0.00000 -0.00429 -0.00420 -0.52647 D3 0.52201 -0.00015 0.00000 -0.04389 -0.04383 0.47818 D4 -2.73950 -0.00035 0.00000 -0.04132 -0.04127 -2.78077 D5 -1.64296 0.00044 0.00000 -0.02811 -0.02818 -1.67114 D6 1.37871 0.00025 0.00000 -0.02554 -0.02562 1.35309 D7 -0.36354 0.00021 0.00000 0.04109 0.04105 -0.32249 D8 1.75851 0.00026 0.00000 0.04325 0.04328 1.80179 D9 -2.51631 0.00022 0.00000 0.04178 0.04188 -2.47443 D10 -2.61324 0.00004 0.00000 0.00506 0.00494 -2.60830 D11 -0.49119 0.00009 0.00000 0.00722 0.00718 -0.48401 D12 1.51718 0.00005 0.00000 0.00575 0.00577 1.52295 D13 1.74424 -0.00046 0.00000 0.02429 0.02400 1.76823 D14 -2.41689 -0.00041 0.00000 0.02644 0.02623 -2.39066 D15 -0.40853 -0.00045 0.00000 0.02498 0.02483 -0.38370 D16 1.14952 -0.00005 0.00000 0.03797 0.03782 1.18734 D17 3.12636 -0.00006 0.00000 0.03206 0.03199 -3.12484 D18 -1.07722 -0.00020 0.00000 0.02789 0.02794 -1.04927 D19 -3.08409 0.00001 0.00000 0.03939 0.03928 -3.04481 D20 -1.10725 0.00001 0.00000 0.03348 0.03345 -1.07380 D21 0.97237 -0.00013 0.00000 0.02931 0.02940 1.00177 D22 -1.06769 0.00015 0.00000 0.03891 0.03893 -1.02876 D23 0.90915 0.00014 0.00000 0.03300 0.03310 0.94225 D24 2.98877 0.00000 0.00000 0.02883 0.02905 3.01782 D25 3.00532 -0.00005 0.00000 0.02936 0.02927 3.03459 D26 -0.09769 -0.00004 0.00000 0.02357 0.02352 -0.07417 D27 -0.25904 0.00042 0.00000 0.05658 0.05649 -0.20255 D28 2.92113 0.00044 0.00000 0.05080 0.05075 2.97188 D29 0.99883 0.00053 0.00000 -0.00397 -0.00392 0.99491 D30 -2.10418 0.00055 0.00000 -0.00975 -0.00967 -2.11385 D31 2.56759 -0.00029 0.00000 -0.06422 -0.06419 2.50340 D32 -1.73072 -0.00028 0.00000 -0.06284 -0.06303 -1.79375 D33 0.38251 -0.00032 0.00000 -0.05524 -0.05520 0.32731 D34 -0.69172 0.00017 0.00000 -0.03793 -0.03795 -0.72966 D35 1.29315 0.00017 0.00000 -0.03655 -0.03678 1.25637 D36 -2.87679 0.00013 0.00000 -0.02895 -0.02895 -2.90575 D37 1.40133 -0.00027 0.00000 -0.01884 -0.01814 1.38319 D38 -2.89698 -0.00026 0.00000 -0.01746 -0.01697 -2.91396 D39 -0.78375 -0.00031 0.00000 -0.00985 -0.00915 -0.79290 D40 -3.00608 0.00000 0.00000 0.01873 0.01853 -2.98754 D41 -1.06618 -0.00009 0.00000 0.01988 0.01931 -1.04686 D42 1.13780 0.00007 0.00000 0.04044 0.04091 1.17871 D43 1.23740 0.00008 0.00000 0.02711 0.02699 1.26439 D44 -3.10589 -0.00001 0.00000 0.02826 0.02777 -3.07811 D45 -0.90191 0.00015 0.00000 0.04882 0.04937 -0.85254 D46 -0.80853 0.00008 0.00000 0.04743 0.04768 -0.76085 D47 1.13137 -0.00001 0.00000 0.04857 0.04846 1.17983 D48 -2.94784 0.00015 0.00000 0.06914 0.07006 -2.87778 D49 -0.21833 -0.00015 0.00000 -0.00411 -0.00407 -0.22240 D50 3.04409 0.00005 0.00000 -0.00729 -0.00723 3.03686 D51 2.88534 -0.00016 0.00000 0.00172 0.00170 2.88703 D52 -0.13543 0.00004 0.00000 -0.00146 -0.00146 -0.13689 D53 -0.94212 0.00046 0.00000 -0.01675 -0.01752 -0.95964 D54 -2.93767 0.00028 0.00000 -0.01963 -0.02017 -2.95785 D55 1.29849 0.00033 0.00000 -0.02059 -0.02147 1.27702 D56 -0.05899 -0.00004 0.00000 0.00406 0.00414 -0.05484 D57 -2.17123 -0.00006 0.00000 0.00213 0.00221 -2.16903 D58 2.10381 -0.00004 0.00000 0.00363 0.00364 2.10745 D59 -2.24835 0.00001 0.00000 0.01593 0.01591 -2.23244 D60 1.92259 -0.00001 0.00000 0.01400 0.01397 1.93656 D61 -0.08555 0.00001 0.00000 0.01550 0.01541 -0.07014 D62 2.02839 0.00006 0.00000 0.01404 0.01401 2.04240 D63 -0.08386 0.00004 0.00000 0.01212 0.01207 -0.07179 D64 -2.09200 0.00006 0.00000 0.01361 0.01351 -2.07849 D65 -1.59374 -0.00005 0.00000 0.03246 0.03185 -1.56189 D66 1.83394 -0.00007 0.00000 -0.00689 -0.00733 1.82661 D67 0.10996 -0.00003 0.00000 -0.00723 -0.00714 0.10281 D68 -2.82988 -0.00068 0.00000 -0.08297 -0.08243 -2.91231 D69 -1.28828 -0.00025 0.00000 -0.02217 -0.02267 -1.31095 D70 -3.01226 -0.00021 0.00000 -0.02250 -0.02249 -3.03475 D71 0.33109 -0.00085 0.00000 -0.09825 -0.09778 0.23332 D72 -0.03418 0.00004 0.00000 0.00233 0.00224 -0.03194 D73 3.09309 0.00017 0.00000 0.01360 0.01358 3.10667 D74 -0.07767 0.00007 0.00000 -0.03151 -0.03084 -0.10851 D75 -2.08787 0.00010 0.00000 -0.01415 -0.01356 -2.10143 D76 2.01895 0.00015 0.00000 -0.04206 -0.04172 1.97723 D77 1.87844 -0.00002 0.00000 -0.00880 -0.00876 1.86968 D78 -0.13176 0.00001 0.00000 0.00856 0.00852 -0.12324 D79 -2.30812 0.00007 0.00000 -0.01935 -0.01964 -2.32776 D80 -1.47108 0.00064 0.00000 0.06775 0.06801 -1.40307 D81 2.80191 0.00067 0.00000 0.08511 0.08529 2.88720 D82 0.62554 0.00073 0.00000 0.05720 0.05713 0.68267 D83 -1.48803 0.00049 0.00000 0.04107 0.04050 -1.44753 D84 1.88940 -0.00024 0.00000 -0.04585 -0.04665 1.84275 D85 -1.98060 -0.00011 0.00000 0.00237 0.00265 -1.97795 D86 1.16641 -0.00021 0.00000 -0.00015 0.00001 1.16642 D87 0.11324 0.00002 0.00000 -0.00737 -0.00738 0.10586 D88 -3.02294 -0.00008 0.00000 -0.00989 -0.01002 -3.03296 D89 2.33491 0.00006 0.00000 0.02618 0.02639 2.36130 D90 -0.80126 -0.00004 0.00000 0.02366 0.02374 -0.77752 D91 -0.04993 -0.00004 0.00000 0.00365 0.00367 -0.04625 D92 3.08710 0.00004 0.00000 0.00578 0.00591 3.09301 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.202533 0.001800 NO RMS Displacement 0.034835 0.001200 NO Predicted change in Energy=-5.537000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950729 -1.188765 -0.066207 2 6 0 -1.902387 1.456052 0.366239 3 6 0 -2.360967 0.732828 -0.693244 4 6 0 -1.998895 -0.620370 -0.843605 5 1 0 -1.027197 -2.307102 0.039799 6 1 0 -2.097307 2.539225 0.439507 7 1 0 -2.995235 1.200488 -1.464044 8 1 0 -2.456165 -1.217854 -1.648573 9 6 0 -1.231966 0.832438 1.521940 10 1 0 -0.407605 1.504691 1.892614 11 1 0 -1.992708 0.798991 2.356748 12 6 0 -0.684577 -0.565659 1.291337 13 1 0 -1.127438 -1.251355 2.065496 14 1 0 0.423691 -0.545377 1.481942 15 6 0 2.056704 0.491869 -0.522581 16 6 0 0.842861 0.254650 -1.269342 17 6 0 0.405525 -1.087626 -1.049358 18 6 0 1.546667 -1.714140 -0.249642 19 8 0 2.480892 -0.743611 0.073268 20 1 0 0.426170 0.961854 -1.977957 21 1 0 0.103567 -1.692017 -1.935459 22 8 0 2.788666 1.439860 -0.272642 23 8 0 1.752552 -2.859660 0.122617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.843892 0.000000 3 C 2.464643 1.362297 0.000000 4 C 1.423402 2.405112 1.408846 0.000000 5 H 1.125950 3.877351 3.399627 2.137678 0.000000 6 H 3.932975 1.103007 2.148421 3.411612 4.979135 7 H 3.441292 2.146991 1.102332 2.166371 4.293939 8 H 2.184277 3.393510 2.174138 1.101842 2.465565 9 C 2.585840 1.474450 2.488293 2.880041 3.477842 10 H 3.374414 2.136951 3.331375 3.812477 4.283292 11 H 3.302666 2.098098 3.072856 3.500983 3.993530 12 C 1.517242 2.534992 2.904292 2.507669 2.171718 13 H 2.139930 3.289085 3.615138 3.101685 2.286504 14 H 2.167889 3.265142 3.757600 3.358975 2.699727 15 C 3.475264 4.170617 4.427528 4.217584 4.202494 16 C 2.597680 3.413924 3.290145 3.003745 3.431259 17 C 1.678165 3.714926 3.330818 2.458027 2.173954 18 C 2.558643 4.724977 4.631850 3.757677 2.657096 19 O 3.463183 4.912991 5.119669 4.574313 3.840874 20 H 3.189953 3.340908 3.077511 3.109843 4.107273 21 H 2.204293 4.385432 3.673813 2.600177 2.357669 22 O 4.575517 4.734386 5.214932 5.243213 5.357066 23 O 3.183594 5.660681 5.522014 4.474524 2.835346 6 7 8 9 10 6 H 0.000000 7 H 2.494393 0.000000 8 H 4.313293 2.484558 0.000000 9 C 2.198544 3.487217 3.969195 0.000000 10 H 2.457005 4.249180 4.914148 1.126452 0.000000 11 H 2.591364 3.970481 4.508331 1.129934 1.796103 12 C 3.515924 4.006313 3.493845 1.519042 2.173614 13 H 4.237096 4.685922 3.944736 2.156056 2.853742 14 H 4.117872 4.839002 4.306497 2.154339 2.249997 15 C 4.730019 5.187541 4.955501 3.887339 3.596080 16 C 4.096832 3.957714 3.632582 3.525620 3.622738 17 C 4.651337 4.119782 2.926651 3.602721 4.004559 18 C 5.643101 5.531610 4.269189 4.164657 4.332357 19 O 5.645445 6.010892 5.250159 4.285778 4.087578 20 H 3.834079 3.468006 3.628702 3.874976 3.996395 21 H 5.328013 4.265137 2.619039 4.484433 5.013421 22 O 5.058506 5.910182 6.038616 4.444656 3.861176 23 O 6.638508 6.445447 4.852416 4.949449 5.181383 11 12 13 14 15 11 H 0.000000 12 C 2.169926 0.000000 13 H 2.244424 1.125002 0.000000 14 H 2.900275 1.124721 1.801372 0.000000 15 C 4.978212 3.453011 4.458221 2.785808 0.000000 16 C 4.635222 3.092418 4.155872 2.895740 1.444763 17 C 4.573008 2.634316 3.475500 2.588792 2.344929 18 C 5.063228 2.944839 3.567195 2.371807 2.280594 19 O 5.254236 3.396403 4.152930 2.501147 1.435752 20 H 4.966605 3.775624 4.864310 3.773944 2.235541 21 H 5.387257 3.507430 4.209181 3.618825 3.252742 22 O 5.494173 4.304829 5.295791 3.551456 1.223489 23 O 5.692455 3.545130 3.828285 2.994919 3.426593 16 17 18 19 20 16 C 0.000000 17 C 1.428762 0.000000 18 C 2.326213 1.527832 0.000000 19 O 2.341425 2.384488 1.385270 0.000000 20 H 1.084391 2.250132 3.376912 3.367197 0.000000 21 H 2.186271 1.114290 2.219236 3.253634 2.673745 22 O 2.486824 3.559612 3.389809 2.232023 2.952622 23 O 3.530441 2.515573 1.221958 2.238432 4.558034 21 22 23 21 H 0.000000 22 O 4.447850 0.000000 23 O 2.884132 4.440229 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 -0.817856 -1.227072 -0.021260 2 6 0 -2.569255 1.002357 0.202284 3 6 0 -2.686764 0.148054 -0.852330 4 6 0 -1.915351 -1.029613 -0.905900 5 1 0 -0.557068 -2.311302 0.134296 6 1 0 -3.092568 1.973313 0.205716 7 1 0 -3.361766 0.378097 -1.692919 8 1 0 -2.093068 -1.758025 -1.713296 9 6 0 -1.846835 0.644288 1.436747 10 1 0 -1.305091 1.547282 1.836759 11 1 0 -2.632600 0.396454 2.209990 12 6 0 -0.878831 -0.520547 1.320056 13 1 0 -1.157987 -1.291348 2.090489 14 1 0 0.147990 -0.153576 1.595679 15 6 0 1.557918 1.291149 -0.324113 16 6 0 0.547605 0.672241 -1.150891 17 6 0 0.524818 -0.733942 -0.898920 18 6 0 1.726223 -0.957328 0.018139 19 8 0 2.284946 0.262098 0.364267 20 1 0 -0.000242 1.198822 -1.924506 21 1 0 0.503695 -1.422720 -1.774580 22 8 0 1.938452 2.424801 -0.065363 23 8 0 2.238937 -1.973714 0.462284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2722440 0.6980059 0.5803341 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.2074537817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009728 0.001165 0.000279 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.316592195564E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.81D-01 Max=1.08D+01 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=7.62D-02 Max=7.61D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.42D-02 Max=2.50D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.79D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=8.37D-04 Max=9.57D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.70D-04 Max=2.75D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=3.77D-05 Max=4.58D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=8.19D-06 Max=9.86D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.51D-06 Max=1.04D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=2.64D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.38D-08 Max=2.09D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.88D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 142.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001060127 -0.000993296 0.000885950 2 6 0.000601174 -0.000428920 0.000630213 3 6 0.000150627 -0.000716461 -0.000833985 4 6 -0.000320449 0.000302893 0.000119872 5 1 -0.000028255 0.000024390 0.000074458 6 1 0.000119428 0.000008218 -0.000177713 7 1 0.000210545 0.000053357 -0.000122774 8 1 0.000045232 0.000034581 -0.000007211 9 6 0.000236722 0.000184361 -0.000142886 10 1 0.000336103 -0.000278714 -0.001608085 11 1 0.000150328 0.000142080 0.000102954 12 6 -0.000182455 0.000270575 -0.000174326 13 1 -0.000083437 0.000027373 -0.000052713 14 1 -0.000006005 -0.000095304 0.000050655 15 6 0.000015624 0.000287656 0.000955831 16 6 0.000227253 -0.000074918 -0.001673270 17 6 0.000479707 0.000612110 -0.000481196 18 6 -0.000111439 -0.000172382 -0.000071993 19 8 -0.000044244 0.000165071 0.000217451 20 1 -0.001126429 0.000976019 0.002613802 21 1 0.000193162 -0.000160247 0.000020304 22 8 0.000207966 -0.000190058 -0.000435733 23 8 -0.000011030 0.000021617 0.000110396 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613802 RMS 0.000573684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001433897 RMS 0.000217865 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00593 -0.00014 0.00049 0.00150 0.00419 Eigenvalues --- 0.00783 0.00852 0.00937 0.01198 0.01596 Eigenvalues --- 0.01789 0.02095 0.02304 0.02682 0.02829 Eigenvalues --- 0.03175 0.03301 0.03387 0.03535 0.03817 Eigenvalues --- 0.03956 0.04038 0.04606 0.04984 0.05390 Eigenvalues --- 0.05821 0.06777 0.07221 0.08233 0.08805 Eigenvalues --- 0.10575 0.10844 0.11457 0.11660 0.12297 Eigenvalues --- 0.13131 0.13906 0.16437 0.16910 0.23925 Eigenvalues --- 0.28548 0.29769 0.31057 0.31354 0.31591 Eigenvalues --- 0.32750 0.33873 0.34527 0.34925 0.35345 Eigenvalues --- 0.35953 0.37111 0.38010 0.39694 0.40063 Eigenvalues --- 0.41086 0.43329 0.49667 0.52770 0.62514 Eigenvalues --- 0.66436 1.15651 1.176071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 D79 D89 D90 1 0.44694 0.41382 -0.20827 0.19647 0.19368 D7 D76 A5 D8 R15 1 0.14969 -0.14476 -0.13806 0.13332 0.13151 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02493 -0.09821 0.00001 -0.00593 2 R2 -0.00739 -0.02150 -0.00116 -0.00014 3 R3 0.03304 -0.03429 -0.00071 0.00049 4 R4 -0.22715 0.44694 -0.00104 0.00150 5 R5 0.04716 -0.03460 0.00140 0.00419 6 R6 -0.00211 -0.00104 -0.00007 0.00783 7 R7 0.01521 0.01090 0.00014 0.00852 8 R8 -0.65511 0.41382 0.00018 0.00937 9 R9 -0.02586 0.05339 -0.00030 0.01198 10 R10 -0.00370 -0.00315 -0.00025 0.01596 11 R11 -0.00359 0.00075 0.00030 0.01789 12 R12 0.01307 -0.00259 -0.00014 0.02095 13 R13 -0.00881 -0.00395 -0.00031 0.02304 14 R14 0.00933 0.00242 -0.00031 0.02682 15 R15 0.02433 0.13151 0.00005 0.02829 16 R16 -0.00726 0.00347 -0.00019 0.03175 17 R17 -0.00700 -0.00105 0.00015 0.03301 18 R18 0.02242 0.03771 0.00002 0.03387 19 R19 -0.01521 -0.01159 -0.00030 0.03535 20 R20 -0.00597 -0.00792 0.00008 0.03817 21 R21 0.04622 -0.09306 0.00008 0.03956 22 R22 0.01627 0.00447 0.00012 0.04038 23 R23 0.00072 -0.02216 -0.00038 0.04606 24 R24 -0.00390 -0.02689 -0.00019 0.04984 25 R25 -0.00503 0.01565 -0.00019 0.05390 26 R26 -0.00562 -0.00325 -0.00027 0.05821 27 A1 -0.01535 0.08247 0.00026 0.06777 28 A2 0.00988 0.05889 0.00004 0.07221 29 A3 -0.04200 -0.07018 0.00034 0.08233 30 A4 -0.02762 0.05888 -0.00006 0.08805 31 A5 0.03838 -0.13806 0.00044 0.10575 32 A6 0.04442 -0.03615 0.00009 0.10844 33 A7 -0.01773 0.01059 -0.00010 0.11457 34 A8 0.02191 0.00893 0.00010 0.11660 35 A9 0.04481 -0.04874 0.00038 0.12297 36 A10 -0.01483 -0.01599 0.00020 0.13131 37 A11 -0.02424 0.05177 -0.00016 0.13906 38 A12 0.09072 -0.02668 0.00002 0.16437 39 A13 -0.01481 -0.00271 -0.00011 0.16910 40 A14 0.00120 0.01769 0.00018 0.23925 41 A15 0.01370 -0.01452 0.00025 0.28548 42 A16 -0.02716 0.00499 -0.00012 0.29769 43 A17 0.01068 0.02408 0.00017 0.31057 44 A18 0.01770 -0.02754 -0.00005 0.31354 45 A19 0.01755 -0.00979 0.00002 0.31591 46 A20 -0.00394 0.00613 -0.00001 0.32750 47 A21 -0.03370 0.00465 -0.00006 0.33873 48 A22 0.00064 0.00707 0.00008 0.34527 49 A23 0.00813 -0.00535 0.00005 0.34925 50 A24 0.01390 -0.00196 -0.00018 0.35345 51 A25 -0.04715 0.04982 0.00002 0.35953 52 A26 -0.01315 -0.00755 -0.00013 0.37111 53 A27 0.00429 -0.01039 -0.00003 0.38010 54 A28 -0.00289 0.01476 -0.00035 0.39694 55 A29 0.00004 -0.00237 -0.00010 0.40063 56 A30 0.01134 0.00921 -0.00040 0.41086 57 A31 0.00141 -0.00394 0.00013 0.43329 58 A32 0.01099 -0.00894 -0.00065 0.49667 59 A33 -0.02233 -0.00642 -0.00030 0.52770 60 A34 0.01135 0.01541 0.00013 0.62514 61 A35 -0.04209 -0.05597 0.00068 0.66436 62 A36 0.05867 -0.00739 -0.00007 1.15651 63 A37 0.10052 -0.00743 0.00004 1.17607 64 A38 -0.02086 -0.00378 0.000001000.00000 65 A39 -0.00026 -0.01002 0.000001000.00000 66 A40 0.00372 0.02395 0.000001000.00000 67 A41 -0.01190 -0.02107 0.000001000.00000 68 A42 -0.02799 -0.10292 0.000001000.00000 69 A43 0.08523 -0.12642 0.000001000.00000 70 A44 -0.00068 0.03416 0.000001000.00000 71 A45 -0.04939 0.10944 0.000001000.00000 72 A46 0.00398 0.08487 0.000001000.00000 73 A47 0.00571 -0.01390 0.000001000.00000 74 A48 -0.00948 0.01786 0.000001000.00000 75 A49 0.00378 -0.00396 0.000001000.00000 76 A50 0.00644 -0.00585 0.000001000.00000 77 A51 -0.14936 0.06372 0.000001000.00000 78 D1 0.04745 0.10283 0.000001000.00000 79 D2 0.06078 0.11604 0.000001000.00000 80 D3 0.09438 -0.12539 0.000001000.00000 81 D4 0.10771 -0.11218 0.000001000.00000 82 D5 0.06325 -0.06189 0.000001000.00000 83 D6 0.07658 -0.04869 0.000001000.00000 84 D7 -0.12616 0.14969 0.000001000.00000 85 D8 -0.13164 0.13332 0.000001000.00000 86 D9 -0.12915 0.13062 0.000001000.00000 87 D10 -0.08580 -0.08144 0.000001000.00000 88 D11 -0.09128 -0.09781 0.000001000.00000 89 D12 -0.08879 -0.10050 0.000001000.00000 90 D13 -0.13940 0.06964 0.000001000.00000 91 D14 -0.14488 0.05327 0.000001000.00000 92 D15 -0.14239 0.05057 0.000001000.00000 93 D16 -0.00423 0.05273 0.000001000.00000 94 D17 -0.02725 0.02293 0.000001000.00000 95 D18 0.00368 0.01960 0.000001000.00000 96 D19 -0.02004 0.06625 0.000001000.00000 97 D20 -0.04306 0.03646 0.000001000.00000 98 D21 -0.01213 0.03312 0.000001000.00000 99 D22 -0.01532 0.04958 0.000001000.00000 100 D23 -0.03833 0.01978 0.000001000.00000 101 D24 -0.00740 0.01645 0.000001000.00000 102 D25 0.01109 0.06195 0.000001000.00000 103 D26 0.00779 0.04584 0.000001000.00000 104 D27 -0.12749 0.10667 0.000001000.00000 105 D28 -0.13079 0.09057 0.000001000.00000 106 D29 0.01552 0.02721 0.000001000.00000 107 D30 0.01222 0.01110 0.000001000.00000 108 D31 0.08637 -0.08459 0.000001000.00000 109 D32 0.09355 -0.07786 0.000001000.00000 110 D33 0.08671 -0.07278 0.000001000.00000 111 D34 -0.04657 -0.04048 0.000001000.00000 112 D35 -0.03939 -0.03374 0.000001000.00000 113 D36 -0.04623 -0.02867 0.000001000.00000 114 D37 -0.03105 0.00239 0.000001000.00000 115 D38 -0.02387 0.00913 0.000001000.00000 116 D39 -0.03071 0.01420 0.000001000.00000 117 D40 0.00893 0.02604 0.000001000.00000 118 D41 0.00454 0.00944 0.000001000.00000 119 D42 -0.02473 0.03765 0.000001000.00000 120 D43 0.00513 0.04125 0.000001000.00000 121 D44 0.00073 0.02465 0.000001000.00000 122 D45 -0.02853 0.05285 0.000001000.00000 123 D46 -0.02915 0.06903 0.000001000.00000 124 D47 -0.03354 0.05243 0.000001000.00000 125 D48 -0.06280 0.08064 0.000001000.00000 126 D49 0.03330 0.00282 0.000001000.00000 127 D50 0.02041 -0.01386 0.000001000.00000 128 D51 0.03631 0.01919 0.000001000.00000 129 D52 0.02343 0.00251 0.000001000.00000 130 D53 0.12108 -0.04865 0.000001000.00000 131 D54 0.11710 -0.05487 0.000001000.00000 132 D55 0.09643 -0.05377 0.000001000.00000 133 D56 0.04110 -0.06408 0.000001000.00000 134 D57 0.04452 -0.04330 0.000001000.00000 135 D58 0.03695 -0.04223 0.000001000.00000 136 D59 0.03651 -0.04999 0.000001000.00000 137 D60 0.03993 -0.02920 0.000001000.00000 138 D61 0.03237 -0.02813 0.000001000.00000 139 D62 0.02356 -0.05441 0.000001000.00000 140 D63 0.02699 -0.03363 0.000001000.00000 141 D64 0.01942 -0.03256 0.000001000.00000 142 D65 -0.02155 0.06047 0.000001000.00000 143 D66 0.02686 -0.02491 0.000001000.00000 144 D67 -0.01376 0.00871 0.000001000.00000 145 D68 0.12585 -0.07470 0.000001000.00000 146 D69 0.02195 -0.04117 0.000001000.00000 147 D70 -0.01868 -0.00756 0.000001000.00000 148 D71 0.12094 -0.09097 0.000001000.00000 149 D72 0.00787 -0.02575 0.000001000.00000 150 D73 0.01143 -0.01374 0.000001000.00000 151 D74 -0.00021 -0.03875 0.000001000.00000 152 D75 0.03873 0.07273 0.000001000.00000 153 D76 0.06832 -0.14476 0.000001000.00000 154 D77 -0.02601 -0.10227 0.000001000.00000 155 D78 0.01293 0.00922 0.000001000.00000 156 D79 0.04252 -0.20827 0.000001000.00000 157 D80 -0.17125 -0.01895 0.000001000.00000 158 D81 -0.13231 0.09253 0.000001000.00000 159 D82 -0.10272 -0.12495 0.000001000.00000 160 D83 -0.00311 0.08470 0.000001000.00000 161 D84 0.16288 -0.01070 0.000001000.00000 162 D85 0.01987 0.02740 0.000001000.00000 163 D86 0.01771 0.02461 0.000001000.00000 164 D87 -0.00618 -0.02583 0.000001000.00000 165 D88 -0.00834 -0.02862 0.000001000.00000 166 D89 -0.06714 0.19647 0.000001000.00000 167 D90 -0.06930 0.19368 0.000001000.00000 168 D91 -0.00170 0.03482 0.000001000.00000 169 D92 0.00009 0.03721 0.000001000.00000 RFO step: Lambda0=1.472431689D-08 Lambda=-1.76278129D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.03459298 RMS(Int)= 0.00279574 Iteration 2 RMS(Cart)= 0.00290809 RMS(Int)= 0.00018851 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00018848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68984 0.00003 0.00000 -0.01357 -0.01343 2.67641 R2 2.12774 -0.00002 0.00000 -0.00559 -0.00559 2.12215 R3 2.86717 -0.00018 0.00000 -0.00649 -0.00631 2.86086 R4 3.17127 0.00099 0.00000 0.07615 0.07629 3.24757 R5 2.57437 0.00077 0.00000 -0.00255 -0.00255 2.57181 R6 2.08438 -0.00002 0.00000 -0.00003 -0.00003 2.08435 R7 2.78631 -0.00022 0.00000 0.00146 0.00133 2.78764 R8 6.45138 -0.00090 0.00000 -0.14007 -0.14025 6.31113 R9 2.66233 -0.00036 0.00000 0.00542 0.00553 2.66787 R10 2.08311 -0.00001 0.00000 -0.00052 -0.00052 2.08259 R11 2.08218 -0.00003 0.00000 -0.00045 -0.00045 2.08173 R12 2.12869 -0.00010 0.00000 -0.00045 -0.00041 2.12828 R13 2.13527 -0.00003 0.00000 -0.00093 -0.00093 2.13434 R14 2.87057 -0.00016 0.00000 0.00052 0.00073 2.87131 R15 7.55209 -0.00143 0.00000 -0.23686 -0.23685 7.31524 R16 2.12595 -0.00002 0.00000 0.00046 0.00046 2.12640 R17 2.12542 0.00000 0.00000 -0.00043 -0.00043 2.12498 R18 2.73021 0.00043 0.00000 0.00711 0.00708 2.73728 R19 2.71318 -0.00002 0.00000 -0.00352 -0.00365 2.70953 R20 2.31206 -0.00011 0.00000 -0.00111 -0.00111 2.31095 R21 2.69997 0.00031 0.00000 -0.01329 -0.01342 2.68655 R22 2.04920 -0.00002 0.00000 0.00029 0.00012 2.04933 R23 2.88718 0.00006 0.00000 -0.00498 -0.00488 2.88230 R24 2.10570 0.00002 0.00000 -0.00491 -0.00491 2.10080 R25 2.61778 0.00017 0.00000 0.00371 0.00366 2.62144 R26 2.30917 0.00001 0.00000 -0.00067 -0.00067 2.30849 A1 1.98016 -0.00001 0.00000 0.01911 0.01876 1.99892 A2 2.04188 0.00019 0.00000 0.00650 0.00597 2.04785 A3 1.82461 -0.00025 0.00000 -0.01936 -0.01912 1.80549 A4 1.91302 -0.00001 0.00000 0.01117 0.01098 1.92400 A5 1.74153 0.00032 0.00000 -0.01377 -0.01374 1.72779 A6 1.93656 -0.00026 0.00000 -0.00986 -0.00984 1.92672 A7 2.11007 -0.00002 0.00000 -0.00049 -0.00032 2.10975 A8 2.13899 0.00007 0.00000 0.00374 0.00353 2.14252 A9 1.27789 0.00004 0.00000 0.01645 0.01662 1.29451 A10 2.03044 -0.00004 0.00000 -0.00279 -0.00276 2.02768 A11 2.11708 -0.00031 0.00000 -0.02371 -0.02367 2.09341 A12 1.43139 0.00013 0.00000 0.00167 0.00127 1.43267 A13 2.10181 -0.00009 0.00000 -0.00077 -0.00073 2.10108 A14 2.10863 0.00005 0.00000 0.00162 0.00160 2.11023 A15 2.07229 0.00004 0.00000 -0.00101 -0.00103 2.07126 A16 2.11123 -0.00009 0.00000 -0.00506 -0.00486 2.10637 A17 2.08067 0.00005 0.00000 0.00569 0.00557 2.08624 A18 2.08536 0.00004 0.00000 -0.00152 -0.00163 2.08373 A19 1.91587 -0.00005 0.00000 -0.00248 -0.00291 1.91297 A20 1.86031 0.00015 0.00000 0.00274 0.00296 1.86327 A21 2.01987 -0.00009 0.00000 -0.00112 -0.00129 2.01858 A22 1.84134 -0.00004 0.00000 0.00139 0.00139 1.84273 A23 1.91295 0.00012 0.00000 0.00072 0.00123 1.91417 A24 1.90448 -0.00008 0.00000 -0.00094 -0.00108 1.90340 A25 1.32113 0.00014 0.00000 0.03093 0.03047 1.35160 A26 2.03824 0.00009 0.00000 -0.00397 -0.00405 2.03419 A27 1.87166 -0.00005 0.00000 -0.00174 -0.00168 1.86997 A28 1.90910 -0.00003 0.00000 0.00257 0.00257 1.91167 A29 1.89089 0.00001 0.00000 0.00266 0.00258 1.89347 A30 1.88889 -0.00003 0.00000 0.00192 0.00204 1.89093 A31 1.85695 0.00001 0.00000 -0.00133 -0.00134 1.85561 A32 1.89805 -0.00002 0.00000 -0.00065 -0.00068 1.89737 A33 2.39712 0.00001 0.00000 -0.00278 -0.00277 2.39436 A34 1.98801 0.00001 0.00000 0.00344 0.00345 1.99146 A35 1.95002 -0.00004 0.00000 -0.01817 -0.01815 1.93186 A36 1.58150 0.00010 0.00000 0.02808 0.02788 1.60938 A37 1.34341 -0.00030 0.00000 -0.03073 -0.03069 1.31271 A38 1.90905 -0.00008 0.00000 -0.00179 -0.00161 1.90744 A39 2.15739 0.00002 0.00000 -0.00117 -0.00206 2.15532 A40 2.20891 0.00010 0.00000 0.00626 0.00664 2.21555 A41 1.97599 -0.00004 0.00000 -0.00911 -0.00917 1.96683 A42 1.84654 0.00001 0.00000 -0.01530 -0.01527 1.83127 A43 1.78665 -0.00004 0.00000 -0.02126 -0.02102 1.76563 A44 1.81029 0.00001 0.00000 0.00619 0.00597 1.81626 A45 2.06017 0.00008 0.00000 0.02088 0.02064 2.08081 A46 1.97819 -0.00003 0.00000 0.01475 0.01419 1.99239 A47 1.91604 0.00003 0.00000 -0.00243 -0.00227 1.91377 A48 2.30463 0.00003 0.00000 0.00428 0.00420 2.30883 A49 2.06251 -0.00007 0.00000 -0.00185 -0.00193 2.06058 A50 1.88272 0.00007 0.00000 -0.00075 -0.00084 1.88188 A51 1.08813 0.00024 0.00000 0.01177 0.01109 1.09922 D1 2.73248 0.00006 0.00000 0.05511 0.05524 2.78772 D2 -0.52647 -0.00001 0.00000 0.04622 0.04638 -0.48009 D3 0.47818 -0.00010 0.00000 0.01287 0.01274 0.49092 D4 -2.78077 -0.00018 0.00000 0.00399 0.00388 -2.77689 D5 -1.67114 0.00030 0.00000 0.03650 0.03633 -1.63482 D6 1.35309 0.00022 0.00000 0.02762 0.02747 1.38056 D7 -0.32249 0.00010 0.00000 -0.03851 -0.03840 -0.36089 D8 1.80179 0.00013 0.00000 -0.03908 -0.03907 1.76272 D9 -2.47443 0.00011 0.00000 -0.04027 -0.04024 -2.51467 D10 -2.60830 -0.00006 0.00000 -0.08310 -0.08301 -2.69130 D11 -0.48401 -0.00002 0.00000 -0.08367 -0.08368 -0.56769 D12 1.52295 -0.00005 0.00000 -0.08485 -0.08485 1.43810 D13 1.76823 -0.00030 0.00000 -0.06765 -0.06742 1.70081 D14 -2.39066 -0.00026 0.00000 -0.06822 -0.06810 -2.45876 D15 -0.38370 -0.00029 0.00000 -0.06940 -0.06927 -0.45297 D16 1.18734 0.00000 0.00000 0.00009 0.00023 1.18756 D17 -3.12484 -0.00001 0.00000 -0.00594 -0.00583 -3.13067 D18 -1.04927 -0.00005 0.00000 -0.00515 -0.00508 -1.05435 D19 -3.04481 0.00003 0.00000 0.00917 0.00931 -3.03550 D20 -1.07380 0.00003 0.00000 0.00315 0.00325 -1.07055 D21 1.00177 -0.00002 0.00000 0.00393 0.00400 1.00577 D22 -1.02876 0.00009 0.00000 0.01118 0.01129 -1.01747 D23 0.94225 0.00008 0.00000 0.00515 0.00523 0.94749 D24 3.01782 0.00003 0.00000 0.00594 0.00598 3.02380 D25 3.03459 0.00003 0.00000 -0.00262 -0.00257 3.03202 D26 -0.07417 0.00000 0.00000 0.00295 0.00299 -0.07118 D27 -0.20255 0.00020 0.00000 0.00321 0.00335 -0.19920 D28 2.97188 0.00017 0.00000 0.00878 0.00891 2.98078 D29 0.99491 0.00037 0.00000 0.01648 0.01633 1.01124 D30 -2.11385 0.00034 0.00000 0.02206 0.02188 -2.09197 D31 2.50340 -0.00013 0.00000 -0.03097 -0.03091 2.47249 D32 -1.79375 -0.00012 0.00000 -0.02911 -0.02914 -1.82289 D33 0.32731 -0.00017 0.00000 -0.02900 -0.02915 0.29816 D34 -0.72966 0.00005 0.00000 -0.02529 -0.02514 -0.75480 D35 1.25637 0.00006 0.00000 -0.02343 -0.02338 1.23300 D36 -2.90575 0.00000 0.00000 -0.02332 -0.02338 -2.92913 D37 1.38319 -0.00025 0.00000 -0.05149 -0.05143 1.33176 D38 -2.91396 -0.00024 0.00000 -0.04963 -0.04966 -2.96362 D39 -0.79290 -0.00029 0.00000 -0.04952 -0.04967 -0.84257 D40 -2.98754 0.00006 0.00000 0.00885 0.00901 -2.97853 D41 -1.04686 0.00001 0.00000 0.01600 0.01591 -1.03096 D42 1.17871 0.00013 0.00000 0.01959 0.01955 1.19825 D43 1.26439 0.00005 0.00000 -0.00011 0.00010 1.26449 D44 -3.07811 0.00000 0.00000 0.00704 0.00699 -3.07112 D45 -0.85254 0.00013 0.00000 0.01064 0.01063 -0.84191 D46 -0.76085 0.00006 0.00000 0.00550 0.00569 -0.75516 D47 1.17983 0.00001 0.00000 0.01265 0.01258 1.19242 D48 -2.87778 0.00013 0.00000 0.01625 0.01622 -2.86156 D49 -0.22240 -0.00004 0.00000 0.00655 0.00654 -0.21586 D50 3.03686 0.00004 0.00000 0.01498 0.01491 3.05177 D51 2.88703 -0.00001 0.00000 0.00114 0.00116 2.88819 D52 -0.13689 0.00007 0.00000 0.00957 0.00953 -0.12737 D53 -0.95964 0.00028 0.00000 0.03599 0.03633 -0.92331 D54 -2.95785 0.00014 0.00000 0.03325 0.03353 -2.92432 D55 1.27702 0.00020 0.00000 0.03324 0.03343 1.31045 D56 -0.05484 -0.00002 0.00000 0.04368 0.04357 -0.01128 D57 -2.16903 -0.00002 0.00000 0.04662 0.04655 -2.12248 D58 2.10745 -0.00003 0.00000 0.04580 0.04572 2.15317 D59 -2.23244 0.00002 0.00000 0.04730 0.04746 -2.18498 D60 1.93656 0.00002 0.00000 0.05024 0.05044 1.98700 D61 -0.07014 0.00001 0.00000 0.04942 0.04961 -0.02054 D62 2.04240 0.00005 0.00000 0.04576 0.04572 2.08812 D63 -0.07179 0.00005 0.00000 0.04870 0.04870 -0.02309 D64 -2.07849 0.00005 0.00000 0.04789 0.04787 -2.03062 D65 -1.56189 -0.00006 0.00000 -0.01383 -0.01475 -1.57664 D66 1.82661 -0.00001 0.00000 0.02136 0.02112 1.84773 D67 0.10281 -0.00007 0.00000 -0.00266 -0.00264 0.10017 D68 -2.91231 -0.00039 0.00000 -0.02968 -0.02971 -2.94201 D69 -1.31095 -0.00009 0.00000 0.01551 0.01534 -1.29562 D70 -3.03475 -0.00015 0.00000 -0.00850 -0.00842 -3.04317 D71 0.23332 -0.00048 0.00000 -0.03553 -0.03549 0.19783 D72 -0.03194 0.00004 0.00000 -0.00016 -0.00021 -0.03215 D73 3.10667 0.00010 0.00000 0.00416 0.00408 3.11075 D74 -0.10851 0.00007 0.00000 -0.00594 -0.00599 -0.11450 D75 -2.10143 0.00008 0.00000 0.01274 0.01276 -2.08867 D76 1.97723 0.00005 0.00000 -0.02656 -0.02673 1.95050 D77 1.86968 0.00006 0.00000 -0.01484 -0.01486 1.85483 D78 -0.12324 0.00006 0.00000 0.00385 0.00390 -0.11934 D79 -2.32776 0.00004 0.00000 -0.03545 -0.03560 -2.36335 D80 -1.40307 0.00039 0.00000 0.01249 0.01257 -1.39051 D81 2.88720 0.00040 0.00000 0.03117 0.03132 2.91852 D82 0.68267 0.00037 0.00000 -0.00813 -0.00817 0.67450 D83 -1.44753 0.00028 0.00000 0.05644 0.05638 -1.39114 D84 1.84275 -0.00009 0.00000 0.02539 0.02517 1.86792 D85 -1.97795 0.00001 0.00000 0.01016 0.01019 -1.96776 D86 1.16642 -0.00005 0.00000 0.00931 0.00933 1.17575 D87 0.10586 -0.00003 0.00000 -0.00399 -0.00407 0.10179 D88 -3.03296 -0.00009 0.00000 -0.00484 -0.00493 -3.03789 D89 2.36130 0.00006 0.00000 0.03722 0.03734 2.39864 D90 -0.77752 0.00000 0.00000 0.03637 0.03649 -0.74103 D91 -0.04625 0.00000 0.00000 0.00304 0.00310 -0.04315 D92 3.09301 0.00005 0.00000 0.00376 0.00383 3.09683 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.140192 0.001800 NO RMS Displacement 0.035427 0.001200 NO Predicted change in Energy=-7.841238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974107 -1.212913 -0.053756 2 6 0 -1.864714 1.449076 0.343307 3 6 0 -2.345940 0.720789 -0.700816 4 6 0 -2.009295 -0.643683 -0.834944 5 1 0 -1.018462 -2.331496 0.035213 6 1 0 -2.036832 2.536988 0.401679 7 1 0 -2.974106 1.189124 -1.475802 8 1 0 -2.474807 -1.239090 -1.636391 9 6 0 -1.190792 0.833722 1.502291 10 1 0 -0.333418 1.485861 1.830973 11 1 0 -1.930034 0.851418 2.356020 12 6 0 -0.701628 -0.590386 1.299064 13 1 0 -1.188481 -1.248490 2.071103 14 1 0 0.402441 -0.618883 1.510495 15 6 0 2.022043 0.518735 -0.491774 16 6 0 0.818243 0.269359 -1.257836 17 6 0 0.409303 -1.078411 -1.064429 18 6 0 1.546180 -1.698713 -0.258752 19 8 0 2.461016 -0.716001 0.090092 20 1 0 0.383354 0.990803 -1.940797 21 1 0 0.093087 -1.681079 -1.943442 22 8 0 2.733676 1.477013 -0.225742 23 8 0 1.767392 -2.844332 0.103099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.834965 0.000000 3 C 2.457604 1.360946 0.000000 4 C 1.416295 2.405997 1.411774 0.000000 5 H 1.122992 3.886360 3.408869 2.141877 0.000000 6 H 3.924100 1.102989 2.147003 3.412721 4.987336 7 H 3.433947 2.146505 1.102058 2.168120 4.301451 8 H 2.181174 3.393767 2.175553 1.101603 2.471549 9 C 2.580107 1.475153 2.490142 2.883634 3.492940 10 H 3.353516 2.135268 3.323482 3.801399 4.273904 11 H 3.313952 2.100589 3.087764 3.524749 4.043273 12 C 1.513904 2.534885 2.902148 2.503362 2.174665 13 H 2.135942 3.274055 3.591839 3.079713 2.312284 14 H 2.166711 3.283104 3.773356 3.364248 2.669919 15 C 3.488177 4.082864 4.377648 4.209593 4.200739 16 C 2.619056 3.339707 3.244397 3.001242 3.436555 17 C 1.718538 3.679819 3.310695 2.468049 2.194983 18 C 2.574853 4.680304 4.604129 3.753196 2.657859 19 O 3.473857 4.843926 5.079048 4.565589 3.836614 20 H 3.203122 3.237430 3.009901 3.101488 4.111858 21 H 2.220134 4.342819 3.641695 2.593254 2.360859 22 O 4.583987 4.633550 5.157525 5.231085 5.352698 23 O 3.194049 5.628787 5.502351 4.470586 2.833476 6 7 8 9 10 6 H 0.000000 7 H 2.494024 0.000000 8 H 4.313272 2.484212 0.000000 9 C 2.197327 3.489350 3.974490 0.000000 10 H 2.459546 4.242175 4.902399 1.126235 0.000000 11 H 2.583021 3.985848 4.539421 1.129444 1.796489 12 C 3.516893 4.003834 3.490254 1.519429 2.174697 13 H 4.223331 4.659502 3.924313 2.158509 2.874974 14 H 4.139933 4.856740 4.308840 2.156042 2.252586 15 C 4.620181 5.136072 4.962032 3.794446 3.446546 16 C 4.005943 3.908373 3.641827 3.460206 3.513821 17 C 4.604797 4.093702 2.944665 3.578353 3.938335 18 C 5.587066 5.500345 4.275217 4.123775 4.247512 19 O 5.559646 5.968424 5.255162 4.210897 3.960774 20 H 3.706100 3.395304 3.637880 3.789125 3.871058 21 H 5.275247 4.226633 2.623684 4.454845 4.945465 22 O 4.926962 5.850154 6.041146 4.336055 3.692861 23 O 6.596960 6.422110 4.857868 4.923076 5.113661 11 12 13 14 15 11 H 0.000000 12 C 2.169086 0.000000 13 H 2.245149 1.125243 0.000000 14 H 2.883945 1.124493 1.800478 0.000000 15 C 4.882573 3.443201 4.472012 2.815380 0.000000 16 C 4.577310 3.096273 4.172846 2.936923 1.448508 17 C 4.571237 2.656772 3.523266 2.615616 2.340885 18 C 5.042248 2.950902 3.620676 2.367363 2.279874 19 O 5.183875 3.388173 4.186500 2.502940 1.433820 20 H 4.881990 3.764843 4.855970 3.808263 2.237816 21 H 5.384415 3.512126 4.236286 3.626794 3.266098 22 O 5.367220 4.289579 5.299734 3.583567 1.222902 23 O 5.692555 3.550587 3.893191 2.965886 3.424755 16 17 18 19 20 16 C 0.000000 17 C 1.421662 0.000000 18 C 2.324085 1.525247 0.000000 19 O 2.342339 2.381972 1.387207 0.000000 20 H 1.084456 2.247296 3.378600 3.369626 0.000000 21 H 2.190917 1.111694 2.224852 3.267067 2.687604 22 O 2.488479 3.554757 3.390645 2.232354 2.949886 23 O 3.528187 2.515155 1.221603 2.238544 4.560848 21 22 23 21 H 0.000000 22 O 4.460577 0.000000 23 O 2.888734 4.440255 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 -0.831628 -1.256929 0.013704 2 6 0 -2.517623 1.015704 0.185702 3 6 0 -2.667997 0.134940 -0.840853 4 6 0 -1.923252 -1.064116 -0.867812 5 1 0 -0.541450 -2.330673 0.168572 6 1 0 -3.016036 1.999446 0.165182 7 1 0 -3.343114 0.357171 -1.683089 8 1 0 -2.118888 -1.804320 -1.659869 9 6 0 -1.785837 0.682606 1.422477 10 1 0 -1.196774 1.578911 1.766058 11 1 0 -2.562775 0.505233 2.222821 12 6 0 -0.872554 -0.528944 1.340455 13 1 0 -1.198073 -1.274451 2.117905 14 1 0 0.166898 -0.208496 1.625650 15 6 0 1.522760 1.293522 -0.331886 16 6 0 0.518334 0.656762 -1.158832 17 6 0 0.523446 -0.742916 -0.909841 18 6 0 1.725104 -0.952086 0.005935 19 8 0 2.266718 0.276971 0.352942 20 1 0 -0.057666 1.182619 -1.912321 21 1 0 0.478083 -1.447135 -1.768842 22 8 0 1.885662 2.433684 -0.079252 23 8 0 2.253279 -1.959350 0.451765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2655030 0.7115576 0.5868960 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.9374809336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005400 -0.003512 -0.001254 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.324868314859E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.57D-01 Max=9.97D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=7.12D-02 Max=7.50D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.21D-02 Max=2.14D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.48D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=7.90D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.58D-04 Max=2.62D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=3.62D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=8.06D-06 Max=1.02D-04 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=1.51D-06 Max=1.19D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=2.57D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.27D-08 Max=2.28D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 137.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002449802 -0.000766343 0.001740311 2 6 0.000420847 -0.000387920 0.000206940 3 6 0.000099493 -0.000412326 -0.000480686 4 6 -0.000073703 0.000088705 0.000051840 5 1 0.000204658 -0.000049107 -0.000040061 6 1 0.000048110 -0.000007741 -0.000129844 7 1 0.000146144 0.000023912 -0.000091544 8 1 0.000008502 0.000015074 0.000010190 9 6 0.000242685 0.000073250 -0.000037559 10 1 0.000351509 -0.000295786 -0.001441964 11 1 0.000161178 0.000159960 0.000104820 12 6 -0.000025932 0.000329453 -0.000107158 13 1 -0.000205245 0.000059492 -0.000105123 14 1 -0.000011134 -0.000178702 0.000126537 15 6 0.000081393 0.000213361 0.000800159 16 6 0.000010217 0.000057224 -0.001146303 17 6 0.002005873 0.000643474 -0.001535163 18 6 -0.000156651 -0.000191476 0.000074728 19 8 -0.000029051 0.000122148 0.000174834 20 1 -0.000890401 0.000746456 0.002022049 21 1 -0.000084731 -0.000129136 0.000064578 22 8 0.000138298 -0.000107646 -0.000306052 23 8 0.000007744 -0.000006325 0.000044471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449802 RMS 0.000633201 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002110683 RMS 0.000241982 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02041 -0.00071 0.00011 0.00140 0.00420 Eigenvalues --- 0.00788 0.00825 0.00940 0.01180 0.01590 Eigenvalues --- 0.01794 0.02101 0.02302 0.02658 0.02806 Eigenvalues --- 0.03142 0.03298 0.03384 0.03486 0.03797 Eigenvalues --- 0.03937 0.04078 0.04541 0.04936 0.05207 Eigenvalues --- 0.05836 0.06677 0.07136 0.08230 0.08683 Eigenvalues --- 0.09690 0.10617 0.11399 0.11463 0.11787 Eigenvalues --- 0.12888 0.13879 0.16366 0.16777 0.24046 Eigenvalues --- 0.28736 0.29840 0.31183 0.31468 0.31648 Eigenvalues --- 0.33016 0.33884 0.34775 0.34935 0.35331 Eigenvalues --- 0.35997 0.37198 0.37999 0.39823 0.39957 Eigenvalues --- 0.41002 0.43064 0.49656 0.53733 0.62685 Eigenvalues --- 0.66880 1.15977 1.177661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 D79 D89 D90 1 0.61435 0.24234 -0.19075 0.18402 0.18318 D2 D12 D11 D1 D76 1 0.14868 -0.14738 -0.14464 0.14421 -0.14133 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02751 -0.11928 0.00160 -0.02041 2 R2 -0.00706 -0.02898 -0.00143 -0.00071 3 R3 0.03248 -0.04294 -0.00027 0.00011 4 R4 -0.23162 0.61435 -0.00092 0.00140 5 R5 0.04833 -0.03888 0.00099 0.00420 6 R6 -0.00223 -0.00149 0.00005 0.00788 7 R7 0.01565 0.01300 0.00010 0.00825 8 R8 -0.65150 0.24234 0.00012 0.00940 9 R9 -0.02764 0.06330 -0.00024 0.01180 10 R10 -0.00381 -0.00409 -0.00019 0.01590 11 R11 -0.00370 -0.00015 0.00021 0.01794 12 R12 0.01203 -0.00403 -0.00007 0.02101 13 R13 -0.00908 -0.00430 -0.00013 0.02302 14 R14 0.01002 0.00178 -0.00024 0.02658 15 R15 0.05152 0.06829 0.00001 0.02806 16 R16 -0.00766 0.00320 -0.00016 0.03142 17 R17 -0.00725 -0.00063 0.00015 0.03298 18 R18 0.02176 0.04980 0.00002 0.03384 19 R19 -0.01501 -0.01839 0.00016 0.03486 20 R20 -0.00612 -0.00986 -0.00001 0.03797 21 R21 0.04796 -0.11243 -0.00014 0.03937 22 R22 0.01455 0.00595 0.00009 0.04078 23 R23 0.00147 -0.03115 0.00038 0.04541 24 R24 -0.00352 -0.03216 -0.00011 0.04936 25 R25 -0.00472 0.02137 -0.00025 0.05207 26 R26 -0.00580 -0.00420 -0.00023 0.05836 27 A1 -0.01731 0.07768 0.00023 0.06677 28 A2 0.00765 0.07212 -0.00008 0.07136 29 A3 -0.03692 -0.09092 0.00038 0.08230 30 A4 -0.02633 0.06044 -0.00035 0.08683 31 A5 0.04062 -0.11920 0.00099 0.09690 32 A6 0.04275 -0.05643 0.00001 0.10617 33 A7 -0.01761 0.01118 -0.00033 0.11399 34 A8 0.02041 0.00844 -0.00025 0.11463 35 A9 0.04698 -0.02216 0.00030 0.11787 36 A10 -0.01311 -0.01709 -0.00018 0.12888 37 A11 -0.02206 -0.00765 -0.00019 0.13879 38 A12 0.09000 0.00678 0.00009 0.16366 39 A13 -0.01513 -0.00777 -0.00014 0.16777 40 A14 0.00101 0.02015 0.00017 0.24046 41 A15 0.01424 -0.01225 0.00022 0.28736 42 A16 -0.02608 -0.00131 -0.00007 0.29840 43 A17 0.00979 0.02903 0.00017 0.31183 44 A18 0.01783 -0.02702 0.00005 0.31468 45 A19 0.01593 -0.01163 0.00006 0.31648 46 A20 -0.00322 0.00970 0.00007 0.33016 47 A21 -0.03277 0.00188 0.00001 0.33884 48 A22 0.00140 0.00705 0.00010 0.34775 49 A23 0.00802 -0.00007 0.00005 0.34935 50 A24 0.01319 -0.00608 -0.00009 0.35331 51 A25 -0.05242 0.04716 0.00004 0.35997 52 A26 -0.01431 -0.01522 -0.00006 0.37198 53 A27 0.00493 -0.01282 -0.00002 0.37999 54 A28 -0.00282 0.01704 -0.00005 0.39823 55 A29 0.00037 0.00645 -0.00038 0.39957 56 A30 0.01151 0.00875 -0.00042 0.41002 57 A31 0.00144 -0.00382 0.00006 0.43064 58 A32 0.01006 -0.00983 -0.00055 0.49656 59 A33 -0.02228 -0.01085 -0.00010 0.53733 60 A34 0.01221 0.02067 0.00021 0.62685 61 A35 -0.03876 -0.05681 0.00051 0.66880 62 A36 0.05693 0.03221 -0.00002 1.15977 63 A37 0.10487 -0.01907 0.00007 1.17766 64 A38 -0.01935 -0.00544 0.000001000.00000 65 A39 0.00098 -0.00962 0.000001000.00000 66 A40 0.00396 0.02007 0.000001000.00000 67 A41 -0.01063 -0.03720 0.000001000.00000 68 A42 -0.02391 -0.10251 0.000001000.00000 69 A43 0.08558 -0.13068 0.000001000.00000 70 A44 -0.00226 0.04443 0.000001000.00000 71 A45 -0.04996 0.11448 0.000001000.00000 72 A46 0.00288 0.07815 0.000001000.00000 73 A47 0.00607 -0.01611 0.000001000.00000 74 A48 -0.01039 0.02386 0.000001000.00000 75 A49 0.00432 -0.00775 0.000001000.00000 76 A50 0.00705 -0.00649 0.000001000.00000 77 A51 -0.15477 0.04693 0.000001000.00000 78 D1 0.04285 0.14421 0.000001000.00000 79 D2 0.05838 0.14868 0.000001000.00000 80 D3 0.09453 -0.11188 0.000001000.00000 81 D4 0.11006 -0.10741 0.000001000.00000 82 D5 0.06328 -0.01448 0.000001000.00000 83 D6 0.07881 -0.01001 0.000001000.00000 84 D7 -0.12356 0.12037 0.000001000.00000 85 D8 -0.12884 0.10860 0.000001000.00000 86 D9 -0.12594 0.10587 0.000001000.00000 87 D10 -0.07716 -0.13287 0.000001000.00000 88 D11 -0.08244 -0.14464 0.000001000.00000 89 D12 -0.07954 -0.14738 0.000001000.00000 90 D13 -0.13357 0.00599 0.000001000.00000 91 D14 -0.13884 -0.00578 0.000001000.00000 92 D15 -0.13595 -0.00851 0.000001000.00000 93 D16 -0.00537 0.02240 0.000001000.00000 94 D17 -0.02643 -0.00023 0.000001000.00000 95 D18 0.00324 -0.00658 0.000001000.00000 96 D19 -0.02084 0.03553 0.000001000.00000 97 D20 -0.04189 0.01290 0.000001000.00000 98 D21 -0.01222 0.00655 0.000001000.00000 99 D22 -0.01547 0.02529 0.000001000.00000 100 D23 -0.03653 0.00267 0.000001000.00000 101 D24 -0.00686 -0.00369 0.000001000.00000 102 D25 0.01190 0.02962 0.000001000.00000 103 D26 0.00775 0.02590 0.000001000.00000 104 D27 -0.13155 0.06385 0.000001000.00000 105 D28 -0.13569 0.06013 0.000001000.00000 106 D29 0.01239 0.05051 0.000001000.00000 107 D30 0.00824 0.04679 0.000001000.00000 108 D31 0.09255 -0.05633 0.000001000.00000 109 D32 0.10026 -0.04869 0.000001000.00000 110 D33 0.09357 -0.04804 0.000001000.00000 111 D34 -0.04493 -0.02231 0.000001000.00000 112 D35 -0.03722 -0.01467 0.000001000.00000 113 D36 -0.04392 -0.01401 0.000001000.00000 114 D37 -0.02745 -0.02962 0.000001000.00000 115 D38 -0.01974 -0.02198 0.000001000.00000 116 D39 -0.02643 -0.02132 0.000001000.00000 117 D40 0.00742 0.01296 0.000001000.00000 118 D41 0.00299 0.00978 0.000001000.00000 119 D42 -0.02646 0.02395 0.000001000.00000 120 D43 0.00359 0.01098 0.000001000.00000 121 D44 -0.00084 0.00780 0.000001000.00000 122 D45 -0.03029 0.02197 0.000001000.00000 123 D46 -0.02999 0.02787 0.000001000.00000 124 D47 -0.03442 0.02470 0.000001000.00000 125 D48 -0.06388 0.03887 0.000001000.00000 126 D49 0.03394 0.02837 0.000001000.00000 127 D50 0.01900 0.01990 0.000001000.00000 128 D51 0.03772 0.03271 0.000001000.00000 129 D52 0.02278 0.02424 0.000001000.00000 130 D53 0.11961 0.00075 0.000001000.00000 131 D54 0.11513 -0.00870 0.000001000.00000 132 D55 0.09488 -0.00539 0.000001000.00000 133 D56 0.03408 -0.05508 0.000001000.00000 134 D57 0.03718 -0.03279 0.000001000.00000 135 D58 0.02926 -0.03624 0.000001000.00000 136 D59 0.03102 -0.04079 0.000001000.00000 137 D60 0.03412 -0.01850 0.000001000.00000 138 D61 0.02620 -0.02196 0.000001000.00000 139 D62 0.01758 -0.04579 0.000001000.00000 140 D63 0.02068 -0.02350 0.000001000.00000 141 D64 0.01277 -0.02695 0.000001000.00000 142 D65 -0.01882 0.00766 0.000001000.00000 143 D66 0.02661 -0.00722 0.000001000.00000 144 D67 -0.01380 -0.01780 0.000001000.00000 145 D68 0.13271 -0.07012 0.000001000.00000 146 D69 0.02264 -0.01098 0.000001000.00000 147 D70 -0.01777 -0.02155 0.000001000.00000 148 D71 0.12874 -0.07387 0.000001000.00000 149 D72 0.00792 -0.02265 0.000001000.00000 150 D73 0.01092 -0.01983 0.000001000.00000 151 D74 0.00171 -0.01733 0.000001000.00000 152 D75 0.03584 0.09482 0.000001000.00000 153 D76 0.07223 -0.14133 0.000001000.00000 154 D77 -0.02112 -0.06674 0.000001000.00000 155 D78 0.01301 0.04541 0.000001000.00000 156 D79 0.04940 -0.19075 0.000001000.00000 157 D80 -0.17430 -0.01436 0.000001000.00000 158 D81 -0.14018 0.09779 0.000001000.00000 159 D82 -0.10378 -0.13836 0.000001000.00000 160 D83 -0.00901 0.07908 0.000001000.00000 161 D84 0.16550 0.01918 0.000001000.00000 162 D85 0.01679 0.00550 0.000001000.00000 163 D86 0.01461 0.00466 0.000001000.00000 164 D87 -0.00641 -0.06077 0.000001000.00000 165 D88 -0.00858 -0.06161 0.000001000.00000 166 D89 -0.07203 0.18402 0.000001000.00000 167 D90 -0.07421 0.18318 0.000001000.00000 168 D91 -0.00168 0.05503 0.000001000.00000 169 D92 0.00012 0.05577 0.000001000.00000 RFO step: Lambda0=1.252464451D-04 Lambda=-2.03070257D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.03884491 RMS(Int)= 0.00148805 Iteration 2 RMS(Cart)= 0.00203391 RMS(Int)= 0.00019207 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00019207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67641 -0.00011 0.00000 -0.00049 -0.00039 2.67601 R2 2.12215 0.00004 0.00000 -0.00298 -0.00298 2.11917 R3 2.86086 -0.00020 0.00000 -0.00190 -0.00205 2.85881 R4 3.24757 0.00211 0.00000 0.02184 0.02216 3.26972 R5 2.57181 0.00043 0.00000 0.00235 0.00239 2.57421 R6 2.08435 -0.00002 0.00000 -0.00004 -0.00004 2.08430 R7 2.78764 -0.00007 0.00000 0.00053 0.00042 2.78805 R8 6.31113 -0.00056 0.00000 -0.21998 -0.22058 6.09055 R9 2.66787 -0.00021 0.00000 -0.00177 -0.00167 2.66620 R10 2.08259 -0.00001 0.00000 -0.00015 -0.00015 2.08244 R11 2.08173 -0.00002 0.00000 -0.00063 -0.00063 2.08109 R12 2.12828 -0.00008 0.00000 -0.00029 -0.00047 2.12780 R13 2.13434 -0.00002 0.00000 -0.00031 -0.00031 2.13403 R14 2.87131 -0.00025 0.00000 0.00000 0.00021 2.87152 R15 7.31524 -0.00118 0.00000 -0.18876 -0.18827 7.12697 R16 2.12640 -0.00002 0.00000 -0.00012 -0.00012 2.12628 R17 2.12498 0.00002 0.00000 -0.00022 -0.00022 2.12476 R18 2.73728 0.00043 0.00000 0.00229 0.00225 2.73954 R19 2.70953 0.00002 0.00000 -0.00206 -0.00213 2.70740 R20 2.31095 -0.00007 0.00000 -0.00007 -0.00007 2.31088 R21 2.68655 0.00015 0.00000 -0.00073 -0.00078 2.68577 R22 2.04933 0.00005 0.00000 -0.00004 -0.00041 2.04892 R23 2.88230 0.00007 0.00000 -0.00254 -0.00247 2.87983 R24 2.10080 0.00004 0.00000 -0.00142 -0.00142 2.09938 R25 2.62144 0.00016 0.00000 0.00179 0.00178 2.62322 R26 2.30849 0.00002 0.00000 -0.00023 -0.00023 2.30827 A1 1.99892 -0.00001 0.00000 0.00734 0.00734 2.00626 A2 2.04785 0.00026 0.00000 -0.00067 -0.00116 2.04669 A3 1.80549 -0.00024 0.00000 -0.01116 -0.01081 1.79468 A4 1.92400 0.00000 0.00000 0.00392 0.00421 1.92821 A5 1.72779 0.00026 0.00000 0.00727 0.00711 1.73489 A6 1.92672 -0.00032 0.00000 -0.00766 -0.00776 1.91896 A7 2.10975 -0.00004 0.00000 -0.00123 -0.00094 2.10881 A8 2.14252 0.00008 0.00000 0.00077 0.00027 2.14279 A9 1.29451 0.00015 0.00000 0.02370 0.02406 1.31857 A10 2.02768 -0.00004 0.00000 0.00006 0.00027 2.02795 A11 2.09341 -0.00035 0.00000 -0.03937 -0.03933 2.05407 A12 1.43267 0.00012 0.00000 0.01561 0.01519 1.44786 A13 2.10108 -0.00009 0.00000 -0.00127 -0.00123 2.09985 A14 2.11023 0.00005 0.00000 -0.00046 -0.00050 2.10972 A15 2.07126 0.00004 0.00000 0.00141 0.00137 2.07263 A16 2.10637 -0.00010 0.00000 -0.00669 -0.00663 2.09975 A17 2.08624 0.00007 0.00000 0.00263 0.00256 2.08880 A18 2.08373 0.00003 0.00000 0.00270 0.00264 2.08637 A19 1.91297 -0.00005 0.00000 0.00062 0.00013 1.91310 A20 1.86327 0.00014 0.00000 0.00105 0.00110 1.86437 A21 2.01858 -0.00007 0.00000 -0.00302 -0.00276 2.01582 A22 1.84273 -0.00002 0.00000 0.00072 0.00095 1.84368 A23 1.91417 0.00011 0.00000 0.00118 0.00130 1.91547 A24 1.90340 -0.00011 0.00000 -0.00025 -0.00043 1.90297 A25 1.35160 0.00021 0.00000 0.00587 0.00521 1.35681 A26 2.03419 0.00002 0.00000 -0.00438 -0.00476 2.02943 A27 1.86997 -0.00006 0.00000 0.00012 0.00034 1.87031 A28 1.91167 0.00000 0.00000 0.00090 0.00093 1.91260 A29 1.89347 0.00003 0.00000 0.00316 0.00315 1.89662 A30 1.89093 0.00000 0.00000 0.00102 0.00126 1.89219 A31 1.85561 0.00001 0.00000 -0.00053 -0.00059 1.85502 A32 1.89737 -0.00002 0.00000 0.00054 0.00050 1.89787 A33 2.39436 -0.00001 0.00000 -0.00200 -0.00198 2.39238 A34 1.99146 0.00003 0.00000 0.00145 0.00148 1.99294 A35 1.93186 -0.00006 0.00000 -0.01376 -0.01376 1.91810 A36 1.60938 0.00019 0.00000 0.03241 0.03228 1.64167 A37 1.31271 -0.00028 0.00000 -0.02244 -0.02249 1.29022 A38 1.90744 -0.00010 0.00000 -0.00147 -0.00131 1.90612 A39 2.15532 0.00004 0.00000 0.00034 -0.00010 2.15523 A40 2.21555 0.00008 0.00000 0.00168 0.00196 2.21752 A41 1.96683 -0.00018 0.00000 -0.00752 -0.00755 1.95928 A42 1.83127 -0.00001 0.00000 -0.00070 -0.00051 1.83076 A43 1.76563 -0.00004 0.00000 -0.00389 -0.00398 1.76165 A44 1.81626 0.00008 0.00000 0.00203 0.00185 1.81811 A45 2.08081 0.00012 0.00000 0.00566 0.00581 2.08662 A46 1.99239 -0.00001 0.00000 0.00313 0.00307 1.99545 A47 1.91377 -0.00001 0.00000 -0.00060 -0.00050 1.91327 A48 2.30883 0.00003 0.00000 0.00208 0.00203 2.31086 A49 2.06058 -0.00002 0.00000 -0.00148 -0.00153 2.05905 A50 1.88188 0.00006 0.00000 0.00013 0.00010 1.88198 A51 1.09922 0.00019 0.00000 -0.00858 -0.00929 1.08993 D1 2.78772 0.00013 0.00000 0.04457 0.04454 2.83226 D2 -0.48009 0.00009 0.00000 0.03231 0.03231 -0.44778 D3 0.49092 -0.00013 0.00000 0.03114 0.03108 0.52200 D4 -2.77689 -0.00017 0.00000 0.01889 0.01885 -2.75804 D5 -1.63482 0.00031 0.00000 0.04976 0.04967 -1.58514 D6 1.38056 0.00027 0.00000 0.03750 0.03744 1.41800 D7 -0.36089 0.00009 0.00000 -0.04885 -0.04881 -0.40970 D8 1.76272 0.00010 0.00000 -0.04758 -0.04764 1.71509 D9 -2.51467 0.00008 0.00000 -0.04768 -0.04769 -2.56236 D10 -2.69130 -0.00015 0.00000 -0.06341 -0.06327 -2.75457 D11 -0.56769 -0.00015 0.00000 -0.06213 -0.06210 -0.62979 D12 1.43810 -0.00016 0.00000 -0.06224 -0.06215 1.37595 D13 1.70081 -0.00030 0.00000 -0.07010 -0.06984 1.63097 D14 -2.45876 -0.00029 0.00000 -0.06883 -0.06867 -2.52743 D15 -0.45297 -0.00031 0.00000 -0.06893 -0.06872 -0.52169 D16 1.18756 0.00001 0.00000 -0.01310 -0.01289 1.17467 D17 -3.13067 0.00002 0.00000 -0.01458 -0.01447 3.13805 D18 -1.05435 0.00000 0.00000 -0.01300 -0.01294 -1.06729 D19 -3.03550 0.00002 0.00000 -0.00606 -0.00586 -3.04136 D20 -1.07055 0.00003 0.00000 -0.00754 -0.00744 -1.07798 D21 1.00577 0.00001 0.00000 -0.00596 -0.00590 0.99987 D22 -1.01747 0.00004 0.00000 -0.00082 -0.00045 -1.01792 D23 0.94749 0.00005 0.00000 -0.00229 -0.00203 0.94546 D24 3.02380 0.00002 0.00000 -0.00072 -0.00049 3.02331 D25 3.03202 0.00005 0.00000 -0.01665 -0.01668 3.01534 D26 -0.07118 0.00002 0.00000 -0.00683 -0.00681 -0.07799 D27 -0.19920 0.00014 0.00000 -0.02213 -0.02199 -0.22119 D28 2.98078 0.00012 0.00000 -0.01231 -0.01213 2.96866 D29 1.01124 0.00038 0.00000 0.01671 0.01631 1.02754 D30 -2.09197 0.00035 0.00000 0.02652 0.02617 -2.06579 D31 2.47249 -0.00009 0.00000 0.00240 0.00221 2.47470 D32 -1.82289 -0.00006 0.00000 0.00409 0.00396 -1.81893 D33 0.29816 -0.00014 0.00000 0.00260 0.00245 0.30061 D34 -0.75480 0.00000 0.00000 -0.00291 -0.00294 -0.75774 D35 1.23300 0.00002 0.00000 -0.00121 -0.00119 1.23181 D36 -2.92913 -0.00006 0.00000 -0.00271 -0.00270 -2.93183 D37 1.33176 -0.00034 0.00000 -0.03942 -0.03956 1.29220 D38 -2.96362 -0.00032 0.00000 -0.03773 -0.03781 -3.00144 D39 -0.84257 -0.00039 0.00000 -0.03922 -0.03932 -0.88189 D40 -2.97853 0.00010 0.00000 0.00003 -0.00004 -2.97857 D41 -1.03096 0.00006 0.00000 0.00947 0.00925 -1.02171 D42 1.19825 0.00013 0.00000 0.00487 0.00465 1.20290 D43 1.26449 0.00005 0.00000 -0.01147 -0.01134 1.25314 D44 -3.07112 0.00001 0.00000 -0.00203 -0.00205 -3.07318 D45 -0.84191 0.00008 0.00000 -0.00663 -0.00665 -0.84857 D46 -0.75516 0.00007 0.00000 -0.01563 -0.01524 -0.77039 D47 1.19242 0.00003 0.00000 -0.00619 -0.00594 1.18647 D48 -2.86156 0.00010 0.00000 -0.01080 -0.01055 -2.87211 D49 -0.21586 0.00004 0.00000 0.00531 0.00531 -0.21055 D50 3.05177 0.00008 0.00000 0.01755 0.01753 3.06930 D51 2.88819 0.00007 0.00000 -0.00433 -0.00439 2.88380 D52 -0.12737 0.00011 0.00000 0.00791 0.00783 -0.11953 D53 -0.92331 0.00030 0.00000 0.04725 0.04736 -0.87595 D54 -2.92432 0.00017 0.00000 0.04537 0.04552 -2.87880 D55 1.31045 0.00025 0.00000 0.04468 0.04485 1.35530 D56 -0.01128 -0.00001 0.00000 0.03160 0.03154 0.02026 D57 -2.12248 0.00003 0.00000 0.03198 0.03192 -2.09056 D58 2.15317 0.00000 0.00000 0.03043 0.03031 2.18348 D59 -2.18498 0.00002 0.00000 0.03209 0.03239 -2.15260 D60 1.98700 0.00006 0.00000 0.03247 0.03277 2.01977 D61 -0.02054 0.00003 0.00000 0.03092 0.03116 0.01062 D62 2.08812 0.00004 0.00000 0.03072 0.03078 2.11889 D63 -0.02309 0.00008 0.00000 0.03110 0.03116 0.00807 D64 -2.03062 0.00006 0.00000 0.02955 0.02955 -2.00107 D65 -1.57664 -0.00015 0.00000 -0.03073 -0.03086 -1.60750 D66 1.84773 0.00006 0.00000 0.02601 0.02587 1.87360 D67 0.10017 -0.00009 0.00000 -0.00477 -0.00475 0.09543 D68 -2.94201 -0.00031 0.00000 -0.01050 -0.01067 -2.95268 D69 -1.29562 0.00001 0.00000 0.02485 0.02479 -1.27083 D70 -3.04317 -0.00014 0.00000 -0.00593 -0.00583 -3.04900 D71 0.19783 -0.00036 0.00000 -0.01166 -0.01175 0.18608 D72 -0.03215 0.00003 0.00000 0.00234 0.00230 -0.02985 D73 3.11075 0.00006 0.00000 0.00320 0.00311 3.11386 D74 -0.11450 0.00007 0.00000 0.00401 0.00404 -0.11047 D75 -2.08867 0.00011 0.00000 0.00708 0.00700 -2.08167 D76 1.95050 -0.00005 0.00000 -0.00344 -0.00348 1.94702 D77 1.85483 0.00006 0.00000 0.00176 0.00189 1.85671 D78 -0.11934 0.00010 0.00000 0.00483 0.00484 -0.11449 D79 -2.36335 -0.00005 0.00000 -0.00569 -0.00563 -2.36899 D80 -1.39051 0.00029 0.00000 0.00763 0.00791 -1.38259 D81 2.91852 0.00033 0.00000 0.01071 0.01087 2.92939 D82 0.67450 0.00017 0.00000 0.00018 0.00040 0.67490 D83 -1.39114 0.00028 0.00000 0.03688 0.03699 -1.35416 D84 1.86792 0.00003 0.00000 0.03031 0.03020 1.89812 D85 -1.96776 0.00009 0.00000 0.00444 0.00443 -1.96333 D86 1.17575 0.00004 0.00000 0.00399 0.00400 1.17974 D87 0.10179 -0.00008 0.00000 -0.00339 -0.00343 0.09835 D88 -3.03789 -0.00013 0.00000 -0.00384 -0.00387 -3.04176 D89 2.39864 0.00014 0.00000 0.00805 0.00807 2.40672 D90 -0.74103 0.00009 0.00000 0.00760 0.00764 -0.73339 D91 -0.04315 0.00004 0.00000 0.00072 0.00077 -0.04239 D92 3.09683 0.00008 0.00000 0.00111 0.00113 3.09797 Item Value Threshold Converged? Maximum Force 0.002111 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.199387 0.001800 NO RMS Displacement 0.040224 0.001200 NO Predicted change in Energy=-7.149578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990453 -1.239461 -0.047002 2 6 0 -1.801626 1.442053 0.313828 3 6 0 -2.321015 0.710177 -0.710973 4 6 0 -2.021850 -0.663655 -0.828006 5 1 0 -1.024983 -2.357560 0.031987 6 1 0 -1.931321 2.536802 0.349018 7 1 0 -2.942909 1.185233 -1.486811 8 1 0 -2.502398 -1.258391 -1.620568 9 6 0 -1.146945 0.825897 1.483645 10 1 0 -0.261856 1.449251 1.793305 11 1 0 -1.879827 0.891173 2.340325 12 6 0 -0.718984 -0.621374 1.306841 13 1 0 -1.252287 -1.250695 2.072067 14 1 0 0.377448 -0.698987 1.543546 15 6 0 1.975990 0.554655 -0.468471 16 6 0 0.776734 0.288499 -1.238263 17 6 0 0.400219 -1.070658 -1.062555 18 6 0 1.546630 -1.674658 -0.260484 19 8 0 2.439834 -0.675435 0.101037 20 1 0 0.322330 1.011139 -1.906760 21 1 0 0.091650 -1.672156 -1.944134 22 8 0 2.667034 1.525629 -0.194490 23 8 0 1.792703 -2.818066 0.091769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824662 0.000000 3 C 2.452008 1.362213 0.000000 4 C 1.416086 2.405471 1.410890 0.000000 5 H 1.121417 3.888401 3.412140 2.145377 0.000000 6 H 3.911806 1.102966 2.147557 3.411233 4.987658 7 H 3.429909 2.147274 1.101978 2.168124 4.305411 8 H 2.182303 3.394903 2.176125 1.101268 2.474240 9 C 2.575476 1.475374 2.491622 2.885820 3.500941 10 H 3.338676 2.135368 3.325323 3.799108 4.263380 11 H 3.321132 2.101494 3.088337 3.532136 4.075959 12 C 1.512818 2.532966 2.900190 2.501363 2.175599 13 H 2.135214 3.262525 3.568264 3.057330 2.332111 14 H 2.166358 3.293117 3.788179 3.373742 2.646221 15 C 3.492316 3.958516 4.306651 4.194791 4.211567 16 C 2.622349 3.222982 3.170473 2.984457 3.444031 17 C 1.730263 3.613346 3.271101 2.467201 2.210280 18 C 2.582975 4.610264 4.566077 3.752100 2.676768 19 O 3.479499 4.745421 5.024437 4.557399 3.852177 20 H 3.201140 3.102883 2.916806 3.076333 4.113651 21 H 2.226495 4.287328 3.607929 2.594166 2.371013 22 O 4.587448 4.498254 5.080585 5.213438 5.362969 23 O 3.202688 5.578273 5.478647 4.476415 2.855695 6 7 8 9 10 6 H 0.000000 7 H 2.494057 0.000000 8 H 4.313802 2.486611 0.000000 9 C 2.197685 3.489731 3.977141 0.000000 10 H 2.460863 4.244634 4.899579 1.125984 0.000000 11 H 2.583806 3.982912 4.549383 1.129282 1.796806 12 C 3.515858 4.001770 3.486556 1.519540 2.175569 13 H 4.216055 4.632231 3.898511 2.160919 2.889354 14 H 4.150620 4.874230 4.314865 2.156996 2.255220 15 C 4.456935 5.062629 4.966933 3.692838 3.305131 16 C 3.861074 3.834274 3.645783 3.376111 3.408288 17 C 4.521326 4.055310 2.961723 3.531823 3.865776 18 C 5.495819 5.462492 4.291589 4.068182 4.153008 19 O 5.430190 5.912468 5.265873 4.126814 3.831083 20 H 3.534844 3.296733 3.634798 3.699720 3.771432 21 H 5.202527 4.193133 2.646693 4.418603 4.882274 22 O 4.739487 5.766925 6.042142 4.225186 3.540559 23 O 6.527568 6.398777 4.879813 4.884396 5.032538 11 12 13 14 15 11 H 0.000000 12 C 2.168742 0.000000 13 H 2.247969 1.125179 0.000000 14 H 2.873805 1.124374 1.799931 0.000000 15 C 4.782249 3.434773 4.487248 2.859226 0.000000 16 C 4.497425 3.089109 4.176641 2.978762 1.449701 17 C 4.541694 2.658667 3.548104 2.632570 2.340435 18 C 5.008822 2.949393 3.668034 2.360814 2.279791 19 O 5.111570 3.381571 4.224647 2.516909 1.432694 20 H 4.785563 3.751888 4.840080 3.851257 2.238670 21 H 5.367864 3.511425 4.256015 3.632169 3.269098 22 O 5.244212 4.281207 5.310963 3.634817 1.222864 23 O 5.683479 3.551117 3.956033 2.932763 3.423845 16 17 18 19 20 16 C 0.000000 17 C 1.421248 0.000000 18 C 2.324387 1.523940 0.000000 19 O 2.342818 2.381214 1.388149 0.000000 20 H 1.084242 2.247805 3.379740 3.370401 0.000000 21 H 2.193572 1.110943 2.225230 3.269578 2.693451 22 O 2.488611 3.554250 3.391385 2.232406 2.948594 23 O 3.528729 2.514938 1.221482 2.238243 4.562777 21 22 23 21 H 0.000000 22 O 4.463147 0.000000 23 O 2.889912 4.440055 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 -0.840243 -1.287270 0.032088 2 6 0 -2.437383 1.037901 0.178513 3 6 0 -2.639895 0.140170 -0.825823 4 6 0 -1.937330 -1.083276 -0.839742 5 1 0 -0.545625 -2.359291 0.178878 6 1 0 -2.889583 2.043084 0.137803 7 1 0 -3.317545 0.371860 -1.663359 8 1 0 -2.160456 -1.828690 -1.619078 9 6 0 -1.714846 0.698625 1.419303 10 1 0 -1.080415 1.572489 1.738208 11 1 0 -2.493572 0.576698 2.228003 12 6 0 -0.863500 -0.558517 1.357604 13 1 0 -1.238694 -1.285828 2.129794 14 1 0 0.186227 -0.291763 1.659488 15 6 0 1.479102 1.297747 -0.334780 16 6 0 0.472322 0.649641 -1.152083 17 6 0 0.506289 -0.750923 -0.912895 18 6 0 1.719736 -0.946197 -0.011892 19 8 0 2.246155 0.290364 0.335610 20 1 0 -0.127407 1.172261 -1.888815 21 1 0 0.455285 -1.454762 -1.770919 22 8 0 1.827814 2.442699 -0.084014 23 8 0 2.269315 -1.945996 0.424435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595338 0.7298079 0.5960852 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.0847902842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000842 -0.004596 -0.000725 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.332114561577E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.46D-01 Max=9.61D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.89D-02 Max=8.37D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.13D-02 Max=2.00D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.39D-03 Max=2.77D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=7.68D-04 Max=1.02D-02 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=3.60D-05 Max=5.56D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=8.04D-06 Max=1.05D-04 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=1.53D-06 Max=1.30D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=2.62D-07 Max=2.68D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.38D-08 Max=2.30D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=5.23D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 134.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001634049 -0.000612609 0.001185468 2 6 0.000813207 -0.000506683 -0.000235787 3 6 -0.000029976 -0.000479280 -0.000448676 4 6 -0.000151844 0.000199525 0.000038132 5 1 0.000350027 -0.000048364 -0.000141687 6 1 0.000087236 -0.000016387 -0.000093768 7 1 0.000083721 0.000003913 -0.000058293 8 1 -0.000044679 -0.000010633 0.000055011 9 6 0.000194474 -0.000015483 0.000103400 10 1 0.000414068 -0.000255767 -0.001359877 11 1 0.000179744 0.000182528 0.000120382 12 6 0.000008661 0.000293570 0.000006771 13 1 -0.000348745 0.000137941 -0.000157689 14 1 -0.000042753 -0.000290831 0.000216014 15 6 0.000095120 0.000150163 0.000595355 16 6 -0.000464913 0.000363110 -0.000429103 17 6 0.001419741 0.000501754 -0.001070550 18 6 -0.000172477 -0.000131343 0.000101768 19 8 -0.000021109 0.000092685 0.000119846 20 1 -0.000728535 0.000600317 0.001546316 21 1 -0.000093068 -0.000095871 0.000073662 22 8 0.000072283 -0.000052796 -0.000189388 23 8 0.000013866 -0.000009459 0.000022693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634049 RMS 0.000488421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001342639 RMS 0.000203943 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02521 -0.00121 0.00007 0.00140 0.00419 Eigenvalues --- 0.00789 0.00830 0.00948 0.01173 0.01590 Eigenvalues --- 0.01793 0.02109 0.02295 0.02645 0.02806 Eigenvalues --- 0.03134 0.03303 0.03380 0.03503 0.03804 Eigenvalues --- 0.03924 0.04146 0.04545 0.04902 0.05151 Eigenvalues --- 0.05833 0.06613 0.07145 0.08224 0.08580 Eigenvalues --- 0.09409 0.10410 0.11331 0.11410 0.11743 Eigenvalues --- 0.12807 0.13893 0.16409 0.16739 0.24058 Eigenvalues --- 0.28831 0.29830 0.31236 0.31502 0.31678 Eigenvalues --- 0.33157 0.33795 0.34872 0.34952 0.35314 Eigenvalues --- 0.36011 0.37210 0.38035 0.39698 0.39858 Eigenvalues --- 0.40754 0.42951 0.49651 0.53726 0.62418 Eigenvalues --- 0.66829 1.16035 1.178301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 D79 D89 D90 1 0.63590 0.25583 -0.18030 0.17478 0.17449 D2 D12 D76 D11 D1 1 0.13919 -0.13873 -0.13725 -0.13565 0.13368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02943 -0.12282 0.00092 -0.02521 2 R2 -0.00727 -0.02815 -0.00172 -0.00121 3 R3 0.03179 -0.04310 -0.00059 0.00007 4 R4 -0.22697 0.63590 -0.00074 0.00140 5 R5 0.05003 -0.04243 0.00074 0.00419 6 R6 -0.00244 -0.00140 0.00001 0.00789 7 R7 0.01640 0.01285 -0.00010 0.00830 8 R8 -0.64616 0.25583 0.00008 0.00948 9 R9 -0.02879 0.06731 -0.00018 0.01173 10 R10 -0.00409 -0.00404 -0.00012 0.01590 11 R11 -0.00391 0.00013 0.00013 0.01793 12 R12 0.01112 -0.00407 -0.00002 0.02109 13 R13 -0.00972 -0.00409 -0.00013 0.02295 14 R14 0.01095 0.00180 -0.00015 0.02645 15 R15 0.07286 0.06185 -0.00002 0.02806 16 R16 -0.00826 0.00336 -0.00013 0.03134 17 R17 -0.00777 -0.00041 0.00011 0.03303 18 R18 0.02211 0.04989 0.00002 0.03380 19 R19 -0.01510 -0.01760 0.00012 0.03503 20 R20 -0.00661 -0.01000 0.00000 0.03804 21 R21 0.04923 -0.11554 -0.00010 0.03924 22 R22 0.01315 0.00614 0.00012 0.04146 23 R23 0.00182 -0.03057 0.00027 0.04545 24 R24 -0.00371 -0.03181 -0.00009 0.04902 25 R25 -0.00389 0.02083 -0.00018 0.05151 26 R26 -0.00625 -0.00413 -0.00016 0.05833 27 A1 -0.01792 0.07057 0.00018 0.06613 28 A2 0.00511 0.07325 -0.00010 0.07145 29 A3 -0.03123 -0.09045 0.00037 0.08224 30 A4 -0.02443 0.05718 -0.00026 0.08580 31 A5 0.04101 -0.10839 0.00052 0.09409 32 A6 0.03905 -0.05960 0.00007 0.10410 33 A7 -0.01722 0.01150 -0.00018 0.11331 34 A8 0.01720 0.00839 -0.00003 0.11410 35 A9 0.05075 -0.02055 0.00008 0.11743 36 A10 -0.01149 -0.01703 -0.00012 0.12807 37 A11 -0.01836 -0.01021 -0.00014 0.13893 38 A12 0.08891 0.00510 0.00001 0.16409 39 A13 -0.01612 -0.00735 -0.00009 0.16739 40 A14 0.00132 0.02059 0.00011 0.24058 41 A15 0.01503 -0.01312 0.00010 0.28831 42 A16 -0.02522 0.00145 0.00003 0.29830 43 A17 0.00947 0.02799 0.00013 0.31236 44 A18 0.01784 -0.02851 -0.00004 0.31502 45 A19 0.01327 -0.01241 0.00006 0.31678 46 A20 -0.00233 0.00918 0.00009 0.33157 47 A21 -0.03177 0.00351 0.00015 0.33795 48 A22 0.00221 0.00664 0.00002 0.34872 49 A23 0.00852 0.00168 0.00003 0.34952 50 A24 0.01262 -0.00803 -0.00005 0.35314 51 A25 -0.05433 0.04974 0.00005 0.36011 52 A26 -0.01609 -0.01307 -0.00012 0.37210 53 A27 0.00575 -0.01488 -0.00004 0.38035 54 A28 -0.00271 0.01697 -0.00008 0.39698 55 A29 0.00091 0.00567 -0.00036 0.39858 56 A30 0.01201 0.00873 -0.00027 0.40754 57 A31 0.00136 -0.00314 -0.00001 0.42951 58 A32 0.00885 -0.01038 -0.00054 0.49651 59 A33 -0.02288 -0.00982 -0.00009 0.53726 60 A34 0.01402 0.02020 0.00011 0.62418 61 A35 -0.03578 -0.05054 0.00044 0.66829 62 A36 0.05588 0.03105 0.00000 1.16035 63 A37 0.11116 -0.02154 0.00006 1.17830 64 A38 -0.01805 -0.00449 0.000001000.00000 65 A39 -0.00037 -0.00952 0.000001000.00000 66 A40 0.00402 0.01845 0.000001000.00000 67 A41 -0.00976 -0.03840 0.000001000.00000 68 A42 -0.01993 -0.09769 0.000001000.00000 69 A43 0.08346 -0.12538 0.000001000.00000 70 A44 -0.00329 0.04454 0.000001000.00000 71 A45 -0.04900 0.11006 0.000001000.00000 72 A46 0.00127 0.07204 0.000001000.00000 73 A47 0.00607 -0.01601 0.000001000.00000 74 A48 -0.01126 0.02307 0.000001000.00000 75 A49 0.00520 -0.00706 0.000001000.00000 76 A50 0.00798 -0.00693 0.000001000.00000 77 A51 -0.15882 0.04941 0.000001000.00000 78 D1 0.04075 0.13368 0.000001000.00000 79 D2 0.05963 0.13919 0.000001000.00000 80 D3 0.09368 -0.11602 0.000001000.00000 81 D4 0.11256 -0.11052 0.000001000.00000 82 D5 0.06444 -0.01620 0.000001000.00000 83 D6 0.08332 -0.01069 0.000001000.00000 84 D7 -0.12057 0.12192 0.000001000.00000 85 D8 -0.12571 0.10907 0.000001000.00000 86 D9 -0.12240 0.10599 0.000001000.00000 87 D10 -0.07199 -0.12280 0.000001000.00000 88 D11 -0.07713 -0.13565 0.000001000.00000 89 D12 -0.07382 -0.13873 0.000001000.00000 90 D13 -0.12825 0.00710 0.000001000.00000 91 D14 -0.13339 -0.00575 0.000001000.00000 92 D15 -0.13008 -0.00883 0.000001000.00000 93 D16 -0.00585 0.02136 0.000001000.00000 94 D17 -0.02520 0.00202 0.000001000.00000 95 D18 0.00320 -0.00647 0.000001000.00000 96 D19 -0.02050 0.03103 0.000001000.00000 97 D20 -0.03984 0.01170 0.000001000.00000 98 D21 -0.01145 0.00321 0.000001000.00000 99 D22 -0.01400 0.02130 0.000001000.00000 100 D23 -0.03335 0.00196 0.000001000.00000 101 D24 -0.00495 -0.00653 0.000001000.00000 102 D25 0.01510 0.02798 0.000001000.00000 103 D26 0.00913 0.02545 0.000001000.00000 104 D27 -0.13583 0.06438 0.000001000.00000 105 D28 -0.14180 0.06184 0.000001000.00000 106 D29 0.00885 0.05114 0.000001000.00000 107 D30 0.00288 0.04861 0.000001000.00000 108 D31 0.09802 -0.05660 0.000001000.00000 109 D32 0.10588 -0.05010 0.000001000.00000 110 D33 0.09980 -0.05130 0.000001000.00000 111 D34 -0.04678 -0.02040 0.000001000.00000 112 D35 -0.03893 -0.01390 0.000001000.00000 113 D36 -0.04500 -0.01510 0.000001000.00000 114 D37 -0.02511 -0.03132 0.000001000.00000 115 D38 -0.01726 -0.02482 0.000001000.00000 116 D39 -0.02333 -0.02602 0.000001000.00000 117 D40 0.00648 0.01284 0.000001000.00000 118 D41 0.00230 0.00969 0.000001000.00000 119 D42 -0.02533 0.02229 0.000001000.00000 120 D43 0.00240 0.00908 0.000001000.00000 121 D44 -0.00177 0.00592 0.000001000.00000 122 D45 -0.02941 0.01852 0.000001000.00000 123 D46 -0.02893 0.02695 0.000001000.00000 124 D47 -0.03311 0.02379 0.000001000.00000 125 D48 -0.06074 0.03639 0.000001000.00000 126 D49 0.03528 0.03223 0.000001000.00000 127 D50 0.01708 0.02226 0.000001000.00000 128 D51 0.04078 0.03563 0.000001000.00000 129 D52 0.02258 0.02566 0.000001000.00000 130 D53 0.11649 -0.00120 0.000001000.00000 131 D54 0.11178 -0.00946 0.000001000.00000 132 D55 0.09147 -0.00453 0.000001000.00000 133 D56 0.02788 -0.05379 0.000001000.00000 134 D57 0.03073 -0.02967 0.000001000.00000 135 D58 0.02230 -0.03357 0.000001000.00000 136 D59 0.02724 -0.04116 0.000001000.00000 137 D60 0.03009 -0.01704 0.000001000.00000 138 D61 0.02165 -0.02094 0.000001000.00000 139 D62 0.01284 -0.04554 0.000001000.00000 140 D63 0.01569 -0.02142 0.000001000.00000 141 D64 0.00725 -0.02532 0.000001000.00000 142 D65 -0.01055 0.00136 0.000001000.00000 143 D66 0.02673 -0.00873 0.000001000.00000 144 D67 -0.01395 -0.02054 0.000001000.00000 145 D68 0.14137 -0.06961 0.000001000.00000 146 D69 0.02308 -0.01015 0.000001000.00000 147 D70 -0.01760 -0.02196 0.000001000.00000 148 D71 0.13772 -0.07103 0.000001000.00000 149 D72 0.00774 -0.02144 0.000001000.00000 150 D73 0.01053 -0.02034 0.000001000.00000 151 D74 0.00392 -0.01529 0.000001000.00000 152 D75 0.03341 0.09158 0.000001000.00000 153 D76 0.07332 -0.13725 0.000001000.00000 154 D77 -0.01606 -0.05834 0.000001000.00000 155 D78 0.01343 0.04854 0.000001000.00000 156 D79 0.05334 -0.18030 0.000001000.00000 157 D80 -0.17876 -0.00902 0.000001000.00000 158 D81 -0.14927 0.09786 0.000001000.00000 159 D82 -0.10936 -0.13098 0.000001000.00000 160 D83 -0.01530 0.07099 0.000001000.00000 161 D84 0.16983 0.01455 0.000001000.00000 162 D85 0.01373 0.00217 0.000001000.00000 163 D86 0.01125 0.00188 0.000001000.00000 164 D87 -0.00718 -0.06325 0.000001000.00000 165 D88 -0.00965 -0.06354 0.000001000.00000 166 D89 -0.07417 0.17478 0.000001000.00000 167 D90 -0.07664 0.17449 0.000001000.00000 168 D91 -0.00112 0.05573 0.000001000.00000 169 D92 0.00093 0.05600 0.000001000.00000 RFO step: Lambda0=3.370913081D-05 Lambda=-2.56520886D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.04010722 RMS(Int)= 0.00272534 Iteration 2 RMS(Cart)= 0.00386193 RMS(Int)= 0.00020933 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00020930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67601 0.00000 0.00000 -0.00240 -0.00224 2.67378 R2 2.11917 0.00003 0.00000 -0.00379 -0.00379 2.11538 R3 2.85881 -0.00011 0.00000 -0.00277 -0.00293 2.85588 R4 3.26972 0.00134 0.00000 0.03656 0.03692 3.30664 R5 2.57421 0.00043 0.00000 0.00255 0.00259 2.57680 R6 2.08430 -0.00003 0.00000 -0.00014 -0.00014 2.08416 R7 2.78805 0.00007 0.00000 0.00110 0.00096 2.78901 R8 6.09055 -0.00098 0.00000 -0.23961 -0.24034 5.85021 R9 2.66620 -0.00029 0.00000 -0.00152 -0.00136 2.66483 R10 2.08244 0.00000 0.00000 -0.00026 -0.00026 2.08217 R11 2.08109 -0.00001 0.00000 -0.00071 -0.00071 2.08038 R12 2.12780 0.00001 0.00000 -0.00022 -0.00045 2.12736 R13 2.13403 -0.00001 0.00000 -0.00043 -0.00043 2.13360 R14 2.87152 -0.00024 0.00000 0.00002 0.00024 2.87176 R15 7.12697 -0.00110 0.00000 -0.15569 -0.15510 6.97187 R16 2.12628 -0.00002 0.00000 -0.00013 -0.00013 2.12615 R17 2.12476 0.00002 0.00000 -0.00021 -0.00021 2.12455 R18 2.73954 0.00033 0.00000 0.00364 0.00357 2.74311 R19 2.70740 0.00003 0.00000 -0.00273 -0.00280 2.70460 R20 2.31088 -0.00004 0.00000 -0.00025 -0.00025 2.31062 R21 2.68577 0.00016 0.00000 -0.00243 -0.00257 2.68320 R22 2.04892 0.00016 0.00000 0.00033 -0.00006 2.04886 R23 2.87983 0.00003 0.00000 -0.00360 -0.00351 2.87631 R24 2.09938 0.00002 0.00000 -0.00235 -0.00235 2.09703 R25 2.62322 0.00014 0.00000 0.00253 0.00256 2.62578 R26 2.30827 0.00002 0.00000 -0.00034 -0.00034 2.30793 A1 2.00626 -0.00001 0.00000 0.00950 0.00947 2.01573 A2 2.04669 0.00020 0.00000 0.00112 0.00054 2.04723 A3 1.79468 -0.00016 0.00000 -0.01412 -0.01374 1.78093 A4 1.92821 0.00001 0.00000 0.00603 0.00628 1.93449 A5 1.73489 0.00019 0.00000 0.00528 0.00514 1.74003 A6 1.91896 -0.00028 0.00000 -0.01076 -0.01087 1.90809 A7 2.10881 -0.00003 0.00000 -0.00111 -0.00077 2.10804 A8 2.14279 0.00008 0.00000 0.00040 -0.00024 2.14255 A9 1.31857 0.00019 0.00000 0.02567 0.02606 1.34463 A10 2.02795 -0.00004 0.00000 -0.00002 0.00026 2.02821 A11 2.05407 -0.00032 0.00000 -0.04361 -0.04363 2.01045 A12 1.44786 0.00010 0.00000 0.02102 0.02066 1.46852 A13 2.09985 -0.00008 0.00000 -0.00199 -0.00195 2.09790 A14 2.10972 0.00005 0.00000 -0.00019 -0.00023 2.10949 A15 2.07263 0.00003 0.00000 0.00173 0.00167 2.07430 A16 2.09975 -0.00008 0.00000 -0.00768 -0.00752 2.09223 A17 2.08880 0.00006 0.00000 0.00341 0.00329 2.09209 A18 2.08637 0.00002 0.00000 0.00270 0.00259 2.08896 A19 1.91310 -0.00001 0.00000 0.00114 0.00063 1.91373 A20 1.86437 0.00013 0.00000 0.00130 0.00129 1.86566 A21 2.01582 -0.00010 0.00000 -0.00404 -0.00363 2.01219 A22 1.84368 -0.00002 0.00000 0.00085 0.00114 1.84482 A23 1.91547 0.00009 0.00000 0.00100 0.00102 1.91649 A24 1.90297 -0.00007 0.00000 0.00015 -0.00004 1.90293 A25 1.35681 0.00014 0.00000 -0.00104 -0.00173 1.35508 A26 2.02943 0.00003 0.00000 -0.00563 -0.00591 2.02352 A27 1.87031 -0.00004 0.00000 0.00029 0.00048 1.87079 A28 1.91260 -0.00002 0.00000 0.00147 0.00145 1.91405 A29 1.89662 0.00000 0.00000 0.00350 0.00345 1.90007 A30 1.89219 0.00001 0.00000 0.00135 0.00157 1.89376 A31 1.85502 0.00002 0.00000 -0.00061 -0.00066 1.85436 A32 1.89787 -0.00003 0.00000 0.00045 0.00033 1.89820 A33 2.39238 -0.00002 0.00000 -0.00252 -0.00246 2.38992 A34 1.99294 0.00005 0.00000 0.00207 0.00213 1.99506 A35 1.91810 -0.00008 0.00000 -0.02118 -0.02118 1.89692 A36 1.64167 0.00017 0.00000 0.03552 0.03538 1.67705 A37 1.29022 -0.00020 0.00000 -0.01381 -0.01385 1.27637 A38 1.90612 -0.00008 0.00000 -0.00205 -0.00177 1.90436 A39 2.15523 0.00005 0.00000 -0.00024 -0.00062 2.15461 A40 2.21752 0.00005 0.00000 0.00225 0.00235 2.21987 A41 1.95928 -0.00013 0.00000 -0.00911 -0.00918 1.95010 A42 1.83076 -0.00003 0.00000 -0.00400 -0.00374 1.82702 A43 1.76165 -0.00003 0.00000 -0.00723 -0.00731 1.75434 A44 1.81811 0.00007 0.00000 0.00307 0.00282 1.82094 A45 2.08662 0.00008 0.00000 0.00854 0.00866 2.09528 A46 1.99545 0.00001 0.00000 0.00626 0.00615 2.00160 A47 1.91327 -0.00002 0.00000 -0.00100 -0.00088 1.91239 A48 2.31086 0.00003 0.00000 0.00288 0.00282 2.31368 A49 2.05905 -0.00001 0.00000 -0.00188 -0.00194 2.05711 A50 1.88198 0.00006 0.00000 0.00004 0.00001 1.88199 A51 1.08993 0.00002 0.00000 -0.01944 -0.02004 1.06989 D1 2.83226 0.00017 0.00000 0.05097 0.05096 2.88322 D2 -0.44778 0.00013 0.00000 0.03811 0.03812 -0.40966 D3 0.52200 -0.00005 0.00000 0.02959 0.02953 0.55153 D4 -2.75804 -0.00009 0.00000 0.01673 0.01670 -2.74134 D5 -1.58514 0.00030 0.00000 0.05290 0.05280 -1.53234 D6 1.41800 0.00027 0.00000 0.04004 0.03997 1.45797 D7 -0.40970 -0.00001 0.00000 -0.04381 -0.04376 -0.45346 D8 1.71509 -0.00003 0.00000 -0.04280 -0.04286 1.67223 D9 -2.56236 -0.00004 0.00000 -0.04262 -0.04264 -2.60500 D10 -2.75457 -0.00022 0.00000 -0.06598 -0.06584 -2.82041 D11 -0.62979 -0.00023 0.00000 -0.06496 -0.06493 -0.69472 D12 1.37595 -0.00024 0.00000 -0.06479 -0.06471 1.31124 D13 1.63097 -0.00030 0.00000 -0.06974 -0.06943 1.56154 D14 -2.52743 -0.00031 0.00000 -0.06872 -0.06853 -2.59595 D15 -0.52169 -0.00032 0.00000 -0.06855 -0.06831 -0.59000 D16 1.17467 -0.00002 0.00000 -0.01490 -0.01467 1.16001 D17 3.13805 -0.00001 0.00000 -0.01768 -0.01756 3.12049 D18 -1.06729 -0.00001 0.00000 -0.01525 -0.01516 -1.08245 D19 -3.04136 -0.00001 0.00000 -0.00727 -0.00706 -3.04842 D20 -1.07798 0.00000 0.00000 -0.01005 -0.00995 -1.08794 D21 0.99987 0.00000 0.00000 -0.00762 -0.00755 0.99231 D22 -1.01792 0.00000 0.00000 -0.00182 -0.00148 -1.01940 D23 0.94546 0.00001 0.00000 -0.00460 -0.00438 0.94108 D24 3.02331 0.00000 0.00000 -0.00217 -0.00198 3.02133 D25 3.01534 0.00000 0.00000 -0.01787 -0.01791 2.99743 D26 -0.07799 0.00001 0.00000 -0.00674 -0.00673 -0.08472 D27 -0.22119 0.00004 0.00000 -0.02737 -0.02723 -0.24842 D28 2.96866 0.00005 0.00000 -0.01624 -0.01605 2.95261 D29 1.02754 0.00028 0.00000 0.01908 0.01869 1.04623 D30 -2.06579 0.00028 0.00000 0.03021 0.02987 -2.03592 D31 2.47470 -0.00006 0.00000 0.01047 0.01022 2.48492 D32 -1.81893 -0.00002 0.00000 0.01271 0.01253 -1.80640 D33 0.30061 -0.00009 0.00000 0.01126 0.01109 0.31170 D34 -0.75774 -0.00002 0.00000 0.00132 0.00124 -0.75650 D35 1.23181 0.00002 0.00000 0.00356 0.00356 1.23537 D36 -2.93183 -0.00005 0.00000 0.00211 0.00212 -2.92971 D37 1.29220 -0.00034 0.00000 -0.03725 -0.03743 1.25477 D38 -3.00144 -0.00030 0.00000 -0.03501 -0.03511 -3.03655 D39 -0.88189 -0.00037 0.00000 -0.03645 -0.03655 -0.91845 D40 -2.97857 0.00009 0.00000 -0.00036 -0.00042 -2.97899 D41 -1.02171 0.00006 0.00000 0.00758 0.00727 -1.01444 D42 1.20290 0.00008 0.00000 0.00079 0.00055 1.20345 D43 1.25314 0.00004 0.00000 -0.01159 -0.01142 1.24172 D44 -3.07318 0.00000 0.00000 -0.00365 -0.00374 -3.07691 D45 -0.84857 0.00002 0.00000 -0.01044 -0.01046 -0.85903 D46 -0.77039 0.00007 0.00000 -0.01743 -0.01688 -0.78727 D47 1.18647 0.00003 0.00000 -0.00949 -0.00919 1.17728 D48 -2.87211 0.00006 0.00000 -0.01628 -0.01591 -2.88802 D49 -0.21055 0.00007 0.00000 0.00716 0.00718 -0.20337 D50 3.06930 0.00010 0.00000 0.01995 0.01993 3.08923 D51 2.88380 0.00006 0.00000 -0.00378 -0.00383 2.87997 D52 -0.11953 0.00009 0.00000 0.00901 0.00892 -0.11061 D53 -0.87595 0.00034 0.00000 0.05137 0.05136 -0.82459 D54 -2.87880 0.00021 0.00000 0.04888 0.04897 -2.82983 D55 1.35530 0.00027 0.00000 0.04773 0.04788 1.40318 D56 0.02026 0.00004 0.00000 0.02284 0.02278 0.04304 D57 -2.09056 0.00008 0.00000 0.02362 0.02356 -2.06700 D58 2.18348 0.00005 0.00000 0.02178 0.02168 2.20516 D59 -2.15260 0.00007 0.00000 0.02356 0.02387 -2.12873 D60 2.01977 0.00011 0.00000 0.02435 0.02464 2.04441 D61 0.01062 0.00007 0.00000 0.02251 0.02276 0.03338 D62 2.11889 0.00008 0.00000 0.02191 0.02197 2.14086 D63 0.00807 0.00012 0.00000 0.02269 0.02274 0.03081 D64 -2.00107 0.00009 0.00000 0.02085 0.02086 -1.98021 D65 -1.60750 -0.00017 0.00000 -0.03227 -0.03215 -1.63966 D66 1.87360 0.00005 0.00000 0.02719 0.02703 1.90063 D67 0.09543 -0.00007 0.00000 -0.00353 -0.00350 0.09192 D68 -2.95268 -0.00023 0.00000 -0.00314 -0.00331 -2.95599 D69 -1.27083 0.00003 0.00000 0.02675 0.02666 -1.24417 D70 -3.04900 -0.00009 0.00000 -0.00397 -0.00387 -3.05287 D71 0.18608 -0.00024 0.00000 -0.00359 -0.00368 0.18240 D72 -0.02985 0.00002 0.00000 0.00115 0.00112 -0.02873 D73 3.11386 0.00003 0.00000 0.00149 0.00140 3.11526 D74 -0.11047 0.00007 0.00000 0.00585 0.00593 -0.10454 D75 -2.08167 0.00012 0.00000 0.01291 0.01284 -2.06883 D76 1.94702 -0.00003 0.00000 -0.00542 -0.00548 1.94155 D77 1.85671 0.00003 0.00000 -0.00305 -0.00288 1.85383 D78 -0.11449 0.00008 0.00000 0.00401 0.00403 -0.11046 D79 -2.36899 -0.00007 0.00000 -0.01433 -0.01429 -2.38327 D80 -1.38259 0.00019 0.00000 -0.00364 -0.00330 -1.38589 D81 2.92939 0.00024 0.00000 0.00342 0.00361 2.93300 D82 0.67490 0.00009 0.00000 -0.01491 -0.01471 0.66019 D83 -1.35416 0.00029 0.00000 0.03864 0.03872 -1.31544 D84 1.89812 0.00012 0.00000 0.03937 0.03922 1.93733 D85 -1.96333 0.00006 0.00000 0.00730 0.00731 -1.95602 D86 1.17974 0.00004 0.00000 0.00690 0.00692 1.18667 D87 0.09835 -0.00007 0.00000 -0.00328 -0.00334 0.09501 D88 -3.04176 -0.00009 0.00000 -0.00368 -0.00372 -3.04548 D89 2.40672 0.00011 0.00000 0.01538 0.01541 2.42213 D90 -0.73339 0.00008 0.00000 0.01498 0.01503 -0.71837 D91 -0.04239 0.00003 0.00000 0.00144 0.00149 -0.04089 D92 3.09797 0.00005 0.00000 0.00178 0.00182 3.09979 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.226265 0.001800 NO RMS Displacement 0.042955 0.001200 NO Predicted change in Energy=-8.675559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011050 -1.267392 -0.038051 2 6 0 -1.729846 1.432223 0.281785 3 6 0 -2.292400 0.699709 -0.721369 4 6 0 -2.036062 -0.683502 -0.819313 5 1 0 -1.033566 -2.384560 0.029104 6 1 0 -1.811587 2.532035 0.291756 7 1 0 -2.906393 1.182929 -1.498259 8 1 0 -2.533522 -1.276119 -1.602446 9 6 0 -1.100089 0.814681 1.465116 10 1 0 -0.188760 1.405788 1.760718 11 1 0 -1.828152 0.927446 2.320666 12 6 0 -0.735524 -0.652941 1.314894 13 1 0 -1.311134 -1.250428 2.074868 14 1 0 0.351341 -0.778892 1.573406 15 6 0 1.922982 0.593703 -0.442250 16 6 0 0.731927 0.307484 -1.221083 17 6 0 0.391607 -1.062015 -1.063805 18 6 0 1.545169 -1.647178 -0.261554 19 8 0 2.413007 -0.629743 0.115813 20 1 0 0.262257 1.027824 -1.881407 21 1 0 0.087822 -1.663895 -1.945217 22 8 0 2.588196 1.579146 -0.156837 23 8 0 1.817896 -2.786892 0.082320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.811918 0.000000 3 C 2.445050 1.363584 0.000000 4 C 1.414902 2.404678 1.410169 0.000000 5 H 1.119411 3.887992 3.414760 2.149048 0.000000 6 H 3.896829 1.102890 2.148260 3.409478 4.984697 7 H 3.424706 2.148248 1.101838 2.168412 4.308978 8 H 2.182964 3.395783 2.176772 1.100891 2.477996 9 C 2.569526 1.475881 2.493099 2.887769 3.507377 10 H 3.325300 2.136092 3.329355 3.799238 4.251931 11 H 3.323931 2.102737 3.085671 3.535230 4.105119 12 C 1.511265 2.530593 2.898257 2.499434 2.177288 13 H 2.134189 3.253780 3.547514 3.036973 2.355514 14 H 2.165994 3.299796 3.800213 3.381404 2.623166 15 C 3.497942 3.817132 4.225943 4.177016 4.222961 16 C 2.630164 3.095799 3.090325 2.967361 3.453553 17 C 1.749800 3.540113 3.228750 2.469134 2.230402 18 C 2.593925 4.528096 4.521752 3.750331 2.697793 19 O 3.486321 4.630603 4.960763 4.546599 3.868561 20 H 3.207381 2.968402 2.824823 3.055970 4.119900 21 H 2.236519 4.224855 3.570698 2.596096 2.382187 22 O 4.590366 4.342748 4.991224 5.190588 5.372401 23 O 3.213457 5.516085 5.449481 4.482207 2.880198 6 7 8 9 10 6 H 0.000000 7 H 2.494563 0.000000 8 H 4.314074 2.489339 0.000000 9 C 2.198251 3.489976 3.979462 0.000000 10 H 2.461676 4.249250 4.899123 1.125748 0.000000 11 H 2.586785 3.976439 4.554565 1.129052 1.797209 12 C 3.514085 3.999615 3.483105 1.519668 2.176253 13 H 4.211528 4.607962 3.875246 2.163565 2.900672 14 H 4.157297 4.888425 4.319225 2.158205 2.258234 15 C 4.271171 4.978475 4.970183 3.581318 3.157848 16 C 3.702265 3.752413 3.649163 3.290774 3.308333 17 C 4.428183 4.013144 2.982005 3.484621 3.795366 18 C 5.388857 5.418058 4.309454 4.004938 4.051752 19 O 5.279676 5.846967 5.276207 4.030983 3.690296 20 H 3.359482 3.195498 3.633505 3.619480 3.689356 21 H 5.120315 4.155659 2.671948 4.380051 4.820104 22 O 4.524082 5.669824 6.039397 4.101047 3.379135 23 O 6.442670 6.369978 4.904662 4.837157 4.941888 11 12 13 14 15 11 H 0.000000 12 C 2.168649 0.000000 13 H 2.251857 1.125113 0.000000 14 H 2.867086 1.124263 1.799342 0.000000 15 C 4.670771 3.421890 4.494019 2.901196 0.000000 16 C 4.413881 3.083343 4.179052 3.022288 1.451591 17 C 4.509981 2.663827 3.575765 2.652670 2.339411 18 C 4.967479 2.945378 3.711434 2.355042 2.279680 19 O 5.027290 3.369211 4.253513 2.529286 1.431215 20 H 4.694391 3.746582 4.828883 3.899730 2.240010 21 H 5.346379 3.511160 4.276578 3.637771 3.274671 22 O 5.105572 4.265597 5.309592 3.682065 1.222730 23 O 5.665702 3.548653 4.015196 2.899342 3.422665 16 17 18 19 20 16 C 0.000000 17 C 1.419887 0.000000 18 C 2.324384 1.522080 0.000000 19 O 2.343440 2.380003 1.389504 0.000000 20 H 1.084209 2.247806 3.380151 3.370777 0.000000 21 H 2.196719 1.109699 2.226850 3.274721 2.698120 22 O 2.489072 3.552931 3.392349 2.232536 2.947556 23 O 3.528930 2.514578 1.221302 2.237984 4.563803 21 22 23 21 H 0.000000 22 O 4.468499 0.000000 23 O 2.892263 4.439915 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 -0.852976 -1.319353 0.053137 2 6 0 -2.344551 1.061482 0.170263 3 6 0 -2.607419 0.149444 -0.808741 4 6 0 -1.954074 -1.100242 -0.807979 5 1 0 -0.553354 -2.389277 0.189407 6 1 0 -2.743351 2.087819 0.107363 7 1 0 -3.287054 0.393524 -1.640948 8 1 0 -2.208897 -1.849206 -1.573536 9 6 0 -1.635480 0.712990 1.416858 10 1 0 -0.955426 1.559208 1.714766 11 1 0 -2.415458 0.646918 2.230509 12 6 0 -0.851054 -0.587919 1.375606 13 1 0 -1.272912 -1.291693 2.145421 14 1 0 0.207583 -0.376351 1.689442 15 6 0 1.431140 1.300995 -0.336973 16 6 0 0.424648 0.640769 -1.148263 17 6 0 0.488816 -0.759236 -0.920341 18 6 0 1.711743 -0.940770 -0.032521 19 8 0 2.221199 0.303499 0.318150 20 1 0 -0.193306 1.159150 -1.872778 21 1 0 0.427580 -1.464728 -1.774719 22 8 0 1.762043 2.450801 -0.084950 23 8 0 2.282987 -1.932340 0.394149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2531677 0.7509868 0.6070030 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.4269733578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000568 -0.005141 -0.000474 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.340959096864E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.33D-01 Max=9.13D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.59D-02 Max=8.69D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.02D-02 Max=1.89D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.26D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=7.40D-04 Max=1.04D-02 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.45D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=3.52D-05 Max=6.13D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=7.87D-06 Max=1.06D-04 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=1.53D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=2.65D-07 Max=2.75D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.50D-08 Max=2.54D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=3.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 130.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001312195 -0.000576490 0.000982908 2 6 0.001430265 -0.000684873 -0.000700222 3 6 -0.000229727 -0.000646288 -0.000456207 4 6 -0.000222978 0.000365214 0.000025997 5 1 0.000523768 -0.000058310 -0.000271600 6 1 0.000169045 -0.000025318 -0.000082145 7 1 0.000039164 -0.000009952 -0.000034407 8 1 -0.000097948 -0.000035153 0.000105766 9 6 0.000148902 -0.000072311 0.000236322 10 1 0.000478076 -0.000228817 -0.001313284 11 1 0.000177597 0.000194521 0.000115701 12 6 0.000067003 0.000261663 0.000091996 13 1 -0.000472687 0.000237048 -0.000198658 14 1 -0.000085531 -0.000405601 0.000295649 15 6 0.000139006 0.000105782 0.000473309 16 6 -0.001143568 0.000841922 0.000269207 17 6 0.001278462 0.000375609 -0.000916565 18 6 -0.000195638 -0.000088469 0.000144702 19 8 -0.000016960 0.000076488 0.000081057 20 1 -0.000560949 0.000495867 0.001138820 21 1 -0.000150860 -0.000096609 0.000104924 22 8 0.000005876 -0.000017471 -0.000087195 23 8 0.000031877 -0.000008452 -0.000006074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430265 RMS 0.000497530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001510425 RMS 0.000222730 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03294 -0.00204 0.00009 0.00143 0.00429 Eigenvalues --- 0.00790 0.00847 0.00956 0.01166 0.01589 Eigenvalues --- 0.01792 0.02126 0.02289 0.02631 0.02807 Eigenvalues --- 0.03124 0.03306 0.03376 0.03510 0.03802 Eigenvalues --- 0.03902 0.04219 0.04532 0.04863 0.05075 Eigenvalues --- 0.05820 0.06550 0.07141 0.08230 0.08404 Eigenvalues --- 0.09066 0.10188 0.11233 0.11376 0.11711 Eigenvalues --- 0.12722 0.13912 0.16438 0.16690 0.24091 Eigenvalues --- 0.28916 0.29819 0.31313 0.31548 0.31709 Eigenvalues --- 0.33292 0.33697 0.34974 0.35020 0.35300 Eigenvalues --- 0.36035 0.37223 0.38070 0.39532 0.39817 Eigenvalues --- 0.40501 0.42802 0.49627 0.53807 0.62154 Eigenvalues --- 0.66841 1.16149 1.179161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 D79 D90 D89 1 0.66621 0.26792 -0.16628 0.16303 0.16216 D76 D2 D12 R1 D11 1 -0.13067 0.12806 -0.12765 -0.12687 -0.12454 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03208 -0.12687 0.00050 -0.03294 2 R2 -0.00738 -0.02702 -0.00229 -0.00204 3 R3 0.03139 -0.04304 -0.00076 0.00009 4 R4 -0.22514 0.66621 -0.00059 0.00143 5 R5 0.05206 -0.04696 0.00060 0.00429 6 R6 -0.00267 -0.00128 -0.00001 0.00790 7 R7 0.01725 0.01250 -0.00009 0.00847 8 R8 -0.63748 0.26792 0.00005 0.00956 9 R9 -0.03001 0.07255 -0.00014 0.01166 10 R10 -0.00441 -0.00396 -0.00008 0.01589 11 R11 -0.00414 0.00037 0.00008 0.01792 12 R12 0.01008 -0.00410 0.00002 0.02126 13 R13 -0.01043 -0.00379 -0.00012 0.02289 14 R14 0.01195 0.00192 -0.00010 0.02631 15 R15 0.09319 0.05548 -0.00004 0.02807 16 R16 -0.00896 0.00339 -0.00011 0.03124 17 R17 -0.00836 -0.00011 0.00009 0.03306 18 R18 0.02235 0.04999 0.00003 0.03376 19 R19 -0.01504 -0.01685 0.00010 0.03510 20 R20 -0.00715 -0.01010 -0.00001 0.03802 21 R21 0.05092 -0.11931 -0.00008 0.03902 22 R22 0.01179 0.00624 0.00014 0.04219 23 R23 0.00235 -0.02968 0.00021 0.04532 24 R24 -0.00377 -0.03111 -0.00008 0.04863 25 R25 -0.00304 0.02014 -0.00013 0.05075 26 R26 -0.00675 -0.00407 -0.00013 0.05820 27 A1 -0.01881 0.06112 0.00017 0.06550 28 A2 0.00217 0.07324 -0.00014 0.07141 29 A3 -0.02493 -0.08893 0.00040 0.08230 30 A4 -0.02276 0.05200 0.00015 0.08404 31 A5 0.04175 -0.09312 0.00022 0.09066 32 A6 0.03605 -0.06315 0.00015 0.10188 33 A7 -0.01665 0.01165 -0.00004 0.11233 34 A8 0.01329 0.00802 -0.00010 0.11376 35 A9 0.05439 -0.01734 -0.00002 0.11711 36 A10 -0.01001 -0.01642 -0.00011 0.12722 37 A11 -0.01347 -0.01492 -0.00013 0.13912 38 A12 0.08763 0.00432 -0.00003 0.16438 39 A13 -0.01719 -0.00689 -0.00006 0.16690 40 A14 0.00167 0.02088 0.00013 0.24091 41 A15 0.01592 -0.01387 0.00001 0.28916 42 A16 -0.02408 0.00424 0.00010 0.29819 43 A17 0.00901 0.02679 0.00013 0.31313 44 A18 0.01788 -0.02979 0.00006 0.31548 45 A19 0.01050 -0.01352 0.00007 0.31709 46 A20 -0.00166 0.00870 0.00019 0.33292 47 A21 -0.03040 0.00521 0.00023 0.33697 48 A22 0.00297 0.00608 0.00005 0.34974 49 A23 0.00897 0.00444 -0.00005 0.35020 50 A24 0.01205 -0.01067 -0.00004 0.35300 51 A25 -0.05528 0.05207 0.00007 0.36035 52 A26 -0.01770 -0.01089 0.00019 0.37223 53 A27 0.00660 -0.01686 -0.00003 0.38070 54 A28 -0.00274 0.01643 -0.00016 0.39532 55 A29 0.00133 0.00499 -0.00037 0.39817 56 A30 0.01251 0.00858 -0.00028 0.40501 57 A31 0.00132 -0.00202 -0.00008 0.42802 58 A32 0.00748 -0.01100 -0.00061 0.49627 59 A33 -0.02348 -0.00870 -0.00011 0.53807 60 A34 0.01600 0.01970 0.00004 0.62154 61 A35 -0.03133 -0.04374 0.00047 0.66841 62 A36 0.05386 0.03076 0.00001 1.16149 63 A37 0.11777 -0.02481 0.00005 1.17916 64 A38 -0.01654 -0.00325 0.000001000.00000 65 A39 -0.00156 -0.00908 0.000001000.00000 66 A40 0.00273 0.01643 0.000001000.00000 67 A41 -0.00843 -0.04052 0.000001000.00000 68 A42 -0.01521 -0.09066 0.000001000.00000 69 A43 0.08190 -0.11667 0.000001000.00000 70 A44 -0.00450 0.04445 0.000001000.00000 71 A45 -0.04860 0.10289 0.000001000.00000 72 A46 -0.00063 0.06331 0.000001000.00000 73 A47 0.00605 -0.01577 0.000001000.00000 74 A48 -0.01236 0.02201 0.000001000.00000 75 A49 0.00631 -0.00624 0.000001000.00000 76 A50 0.00910 -0.00755 0.000001000.00000 77 A51 -0.16127 0.05177 0.000001000.00000 78 D1 0.03716 0.12125 0.000001000.00000 79 D2 0.06000 0.12806 0.000001000.00000 80 D3 0.09323 -0.11792 0.000001000.00000 81 D4 0.11607 -0.11112 0.000001000.00000 82 D5 0.06492 -0.01508 0.000001000.00000 83 D6 0.08775 -0.00828 0.000001000.00000 84 D7 -0.11801 0.12116 0.000001000.00000 85 D8 -0.12303 0.10749 0.000001000.00000 86 D9 -0.11932 0.10438 0.000001000.00000 87 D10 -0.06546 -0.11088 0.000001000.00000 88 D11 -0.07048 -0.12454 0.000001000.00000 89 D12 -0.06677 -0.12765 0.000001000.00000 90 D13 -0.12223 0.00609 0.000001000.00000 91 D14 -0.12724 -0.00758 0.000001000.00000 92 D15 -0.12353 -0.01068 0.000001000.00000 93 D16 -0.00625 0.01929 0.000001000.00000 94 D17 -0.02345 0.00417 0.000001000.00000 95 D18 0.00347 -0.00621 0.000001000.00000 96 D19 -0.02006 0.02537 0.000001000.00000 97 D20 -0.03726 0.01025 0.000001000.00000 98 D21 -0.01034 -0.00013 0.000001000.00000 99 D22 -0.01261 0.01642 0.000001000.00000 100 D23 -0.02981 0.00130 0.000001000.00000 101 D24 -0.00289 -0.00908 0.000001000.00000 102 D25 0.01911 0.02612 0.000001000.00000 103 D26 0.01076 0.02419 0.000001000.00000 104 D27 -0.14014 0.06378 0.000001000.00000 105 D28 -0.14850 0.06185 0.000001000.00000 106 D29 0.00474 0.05313 0.000001000.00000 107 D30 -0.00362 0.05120 0.000001000.00000 108 D31 0.10341 -0.05478 0.000001000.00000 109 D32 0.11119 -0.04974 0.000001000.00000 110 D33 0.10583 -0.05362 0.000001000.00000 111 D34 -0.04952 -0.01723 0.000001000.00000 112 D35 -0.04174 -0.01219 0.000001000.00000 113 D36 -0.04710 -0.01606 0.000001000.00000 114 D37 -0.02235 -0.03376 0.000001000.00000 115 D38 -0.01457 -0.02871 0.000001000.00000 116 D39 -0.01993 -0.03259 0.000001000.00000 117 D40 0.00520 0.01187 0.000001000.00000 118 D41 0.00133 0.00977 0.000001000.00000 119 D42 -0.02318 0.02017 0.000001000.00000 120 D43 0.00116 0.00597 0.000001000.00000 121 D44 -0.00272 0.00387 0.000001000.00000 122 D45 -0.02722 0.01427 0.000001000.00000 123 D46 -0.02766 0.02392 0.000001000.00000 124 D47 -0.03154 0.02182 0.000001000.00000 125 D48 -0.05604 0.03222 0.000001000.00000 126 D49 0.03654 0.03525 0.000001000.00000 127 D50 0.01452 0.02353 0.000001000.00000 128 D51 0.04428 0.03831 0.000001000.00000 129 D52 0.02225 0.02660 0.000001000.00000 130 D53 0.11195 -0.00213 0.000001000.00000 131 D54 0.10732 -0.00901 0.000001000.00000 132 D55 0.08698 -0.00206 0.000001000.00000 133 D56 0.02231 -0.05138 0.000001000.00000 134 D57 0.02486 -0.02566 0.000001000.00000 135 D58 0.01589 -0.03052 0.000001000.00000 136 D59 0.02398 -0.04083 0.000001000.00000 137 D60 0.02653 -0.01512 0.000001000.00000 138 D61 0.01757 -0.01997 0.000001000.00000 139 D62 0.00869 -0.04457 0.000001000.00000 140 D63 0.01123 -0.01886 0.000001000.00000 141 D64 0.00227 -0.02371 0.000001000.00000 142 D65 -0.00015 -0.00729 0.000001000.00000 143 D66 0.02634 -0.00887 0.000001000.00000 144 D67 -0.01434 -0.02345 0.000001000.00000 145 D68 0.15067 -0.06851 0.000001000.00000 146 D69 0.02292 -0.00743 0.000001000.00000 147 D70 -0.01776 -0.02200 0.000001000.00000 148 D71 0.14725 -0.06706 0.000001000.00000 149 D72 0.00775 -0.01980 0.000001000.00000 150 D73 0.01039 -0.02084 0.000001000.00000 151 D74 0.00606 -0.01231 0.000001000.00000 152 D75 0.02990 0.08722 0.000001000.00000 153 D76 0.07522 -0.13067 0.000001000.00000 154 D77 -0.00981 -0.04792 0.000001000.00000 155 D78 0.01403 0.05161 0.000001000.00000 156 D79 0.05935 -0.16628 0.000001000.00000 157 D80 -0.18301 -0.00253 0.000001000.00000 158 D81 -0.15916 0.09700 0.000001000.00000 159 D82 -0.11385 -0.12090 0.000001000.00000 160 D83 -0.02300 0.06177 0.000001000.00000 161 D84 0.17394 0.00976 0.000001000.00000 162 D85 0.00982 -0.00069 0.000001000.00000 163 D86 0.00704 0.00019 0.000001000.00000 164 D87 -0.00798 -0.06542 0.000001000.00000 165 D88 -0.01076 -0.06455 0.000001000.00000 166 D89 -0.07810 0.16216 0.000001000.00000 167 D90 -0.08088 0.16303 0.000001000.00000 168 D91 -0.00067 0.05596 0.000001000.00000 169 D92 0.00163 0.05525 0.000001000.00000 RFO step: Lambda0=7.582304381D-06 Lambda=-3.61498966D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.04016356 RMS(Int)= 0.00357038 Iteration 2 RMS(Cart)= 0.00512313 RMS(Int)= 0.00021734 Iteration 3 RMS(Cart)= 0.00000720 RMS(Int)= 0.00021724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67378 0.00009 0.00000 -0.00318 -0.00297 2.67080 R2 2.11538 0.00003 0.00000 -0.00421 -0.00421 2.11117 R3 2.85588 -0.00005 0.00000 -0.00328 -0.00345 2.85243 R4 3.30664 0.00098 0.00000 0.04721 0.04757 3.35421 R5 2.57680 0.00053 0.00000 0.00337 0.00341 2.58021 R6 2.08416 -0.00004 0.00000 -0.00025 -0.00025 2.08391 R7 2.78901 0.00017 0.00000 0.00149 0.00133 2.79034 R8 5.85021 -0.00151 0.00000 -0.25274 -0.25352 5.59670 R9 2.66483 -0.00041 0.00000 -0.00216 -0.00196 2.66287 R10 2.08217 0.00000 0.00000 -0.00034 -0.00034 2.08183 R11 2.08038 -0.00001 0.00000 -0.00073 -0.00073 2.07965 R12 2.12736 0.00008 0.00000 -0.00005 -0.00030 2.12705 R13 2.13360 -0.00001 0.00000 -0.00054 -0.00054 2.13306 R14 2.87176 -0.00024 0.00000 0.00003 0.00023 2.87199 R15 6.97187 -0.00107 0.00000 -0.12391 -0.12330 6.84857 R16 2.12615 -0.00002 0.00000 -0.00018 -0.00018 2.12598 R17 2.12455 0.00003 0.00000 -0.00012 -0.00012 2.12442 R18 2.74311 0.00030 0.00000 0.00467 0.00457 2.74768 R19 2.70460 0.00003 0.00000 -0.00333 -0.00339 2.70122 R20 2.31062 -0.00003 0.00000 -0.00035 -0.00035 2.31028 R21 2.68320 0.00025 0.00000 -0.00282 -0.00303 2.68017 R22 2.04886 0.00024 0.00000 0.00061 0.00023 2.04909 R23 2.87631 0.00000 0.00000 -0.00442 -0.00432 2.87199 R24 2.09703 0.00001 0.00000 -0.00293 -0.00293 2.09410 R25 2.62578 0.00014 0.00000 0.00309 0.00315 2.62893 R26 2.30793 0.00001 0.00000 -0.00040 -0.00040 2.30752 A1 2.01573 0.00000 0.00000 0.00991 0.00985 2.02558 A2 2.04723 0.00018 0.00000 0.00276 0.00213 2.04936 A3 1.78093 -0.00011 0.00000 -0.01593 -0.01557 1.76536 A4 1.93449 0.00002 0.00000 0.00733 0.00753 1.94202 A5 1.74003 0.00016 0.00000 0.00527 0.00514 1.74517 A6 1.90809 -0.00029 0.00000 -0.01403 -0.01412 1.89397 A7 2.10804 -0.00003 0.00000 -0.00117 -0.00077 2.10727 A8 2.14255 0.00008 0.00000 -0.00009 -0.00088 2.14167 A9 1.34463 0.00026 0.00000 0.02828 0.02868 1.37331 A10 2.02821 -0.00006 0.00000 0.00006 0.00039 2.02860 A11 2.01045 -0.00037 0.00000 -0.04617 -0.04624 1.96421 A12 1.46852 0.00013 0.00000 0.02507 0.02480 1.49332 A13 2.09790 -0.00009 0.00000 -0.00274 -0.00269 2.09521 A14 2.10949 0.00006 0.00000 -0.00019 -0.00025 2.10924 A15 2.07430 0.00003 0.00000 0.00229 0.00223 2.07652 A16 2.09223 -0.00006 0.00000 -0.00807 -0.00785 2.08438 A17 2.09209 0.00005 0.00000 0.00355 0.00339 2.09548 A18 2.08896 0.00000 0.00000 0.00282 0.00268 2.09164 A19 1.91373 0.00001 0.00000 0.00134 0.00086 1.91460 A20 1.86566 0.00013 0.00000 0.00175 0.00169 1.86735 A21 2.01219 -0.00014 0.00000 -0.00479 -0.00430 2.00789 A22 1.84482 -0.00002 0.00000 0.00091 0.00122 1.84604 A23 1.91649 0.00009 0.00000 0.00074 0.00067 1.91716 A24 1.90293 -0.00006 0.00000 0.00053 0.00034 1.90326 A25 1.35508 0.00008 0.00000 -0.00648 -0.00714 1.34794 A26 2.02352 0.00003 0.00000 -0.00644 -0.00661 2.01690 A27 1.87079 -0.00004 0.00000 0.00069 0.00085 1.87164 A28 1.91405 -0.00003 0.00000 0.00179 0.00173 1.91578 A29 1.90007 -0.00001 0.00000 0.00393 0.00385 1.90392 A30 1.89376 0.00003 0.00000 0.00119 0.00138 1.89514 A31 1.85436 0.00003 0.00000 -0.00073 -0.00076 1.85360 A32 1.89820 -0.00003 0.00000 0.00053 0.00036 1.89857 A33 2.38992 -0.00002 0.00000 -0.00302 -0.00294 2.38698 A34 1.99506 0.00005 0.00000 0.00249 0.00257 1.99764 A35 1.89692 -0.00011 0.00000 -0.02554 -0.02549 1.87143 A36 1.67705 0.00018 0.00000 0.03668 0.03649 1.71354 A37 1.27637 -0.00012 0.00000 -0.00460 -0.00462 1.27175 A38 1.90436 -0.00009 0.00000 -0.00265 -0.00229 1.90206 A39 2.15461 0.00006 0.00000 -0.00081 -0.00103 2.15358 A40 2.21987 0.00003 0.00000 0.00271 0.00256 2.22243 A41 1.95010 -0.00013 0.00000 -0.01010 -0.01019 1.93990 A42 1.82702 -0.00003 0.00000 -0.00622 -0.00594 1.82108 A43 1.75434 -0.00004 0.00000 -0.00874 -0.00880 1.74554 A44 1.82094 0.00007 0.00000 0.00372 0.00344 1.82438 A45 2.09528 0.00007 0.00000 0.00983 0.00990 2.10518 A46 2.00160 0.00003 0.00000 0.00798 0.00783 2.00943 A47 1.91239 -0.00002 0.00000 -0.00119 -0.00107 1.91132 A48 2.31368 0.00004 0.00000 0.00345 0.00339 2.31707 A49 2.05711 -0.00001 0.00000 -0.00226 -0.00232 2.05480 A50 1.88199 0.00008 0.00000 0.00004 0.00001 1.88200 A51 1.06989 -0.00014 0.00000 -0.02883 -0.02924 1.04065 D1 2.88322 0.00023 0.00000 0.05280 0.05279 2.93600 D2 -0.40966 0.00020 0.00000 0.04013 0.04015 -0.36950 D3 0.55153 0.00001 0.00000 0.02627 0.02621 0.57774 D4 -2.74134 -0.00003 0.00000 0.01360 0.01357 -2.72777 D5 -1.53234 0.00036 0.00000 0.05363 0.05352 -1.47882 D6 1.45797 0.00032 0.00000 0.04096 0.04089 1.49886 D7 -0.45346 -0.00010 0.00000 -0.03763 -0.03757 -0.49103 D8 1.67223 -0.00013 0.00000 -0.03629 -0.03634 1.63589 D9 -2.60500 -0.00013 0.00000 -0.03587 -0.03589 -2.64089 D10 -2.82041 -0.00030 0.00000 -0.06424 -0.06411 -2.88452 D11 -0.69472 -0.00033 0.00000 -0.06291 -0.06288 -0.75759 D12 1.31124 -0.00033 0.00000 -0.06249 -0.06243 1.24880 D13 1.56154 -0.00035 0.00000 -0.06681 -0.06649 1.49505 D14 -2.59595 -0.00038 0.00000 -0.06547 -0.06526 -2.66121 D15 -0.59000 -0.00038 0.00000 -0.06505 -0.06481 -0.65481 D16 1.16001 -0.00005 0.00000 -0.01524 -0.01500 1.14500 D17 3.12049 -0.00005 0.00000 -0.01877 -0.01864 3.10185 D18 -1.08245 -0.00004 0.00000 -0.01580 -0.01569 -1.09814 D19 -3.04842 -0.00004 0.00000 -0.00784 -0.00765 -3.05607 D20 -1.08794 -0.00003 0.00000 -0.01137 -0.01129 -1.09923 D21 0.99231 -0.00002 0.00000 -0.00841 -0.00834 0.98397 D22 -1.01940 -0.00005 0.00000 -0.00223 -0.00197 -1.02137 D23 0.94108 -0.00004 0.00000 -0.00576 -0.00560 0.93548 D24 3.02133 -0.00003 0.00000 -0.00279 -0.00266 3.01868 D25 2.99743 -0.00004 0.00000 -0.01879 -0.01884 2.97859 D26 -0.08472 0.00000 0.00000 -0.00619 -0.00619 -0.09091 D27 -0.24842 -0.00007 0.00000 -0.03303 -0.03290 -0.28132 D28 2.95261 -0.00003 0.00000 -0.02042 -0.02025 2.93236 D29 1.04623 0.00025 0.00000 0.01940 0.01906 1.06529 D30 -2.03592 0.00028 0.00000 0.03200 0.03171 -2.00421 D31 2.48492 0.00000 0.00000 0.01816 0.01788 2.50280 D32 -1.80640 0.00005 0.00000 0.02081 0.02063 -1.78577 D33 0.31170 -0.00001 0.00000 0.01969 0.01953 0.33124 D34 -0.75650 -0.00002 0.00000 0.00446 0.00434 -0.75215 D35 1.23537 0.00003 0.00000 0.00711 0.00709 1.24246 D36 -2.92971 -0.00004 0.00000 0.00600 0.00600 -2.92371 D37 1.25477 -0.00038 0.00000 -0.03486 -0.03508 1.21969 D38 -3.03655 -0.00033 0.00000 -0.03221 -0.03233 -3.06888 D39 -0.91845 -0.00040 0.00000 -0.03332 -0.03342 -0.95187 D40 -2.97899 0.00011 0.00000 0.00073 0.00062 -2.97837 D41 -1.01444 0.00006 0.00000 0.00637 0.00595 -1.00849 D42 1.20345 0.00005 0.00000 -0.00133 -0.00156 1.20189 D43 1.24172 0.00003 0.00000 -0.01001 -0.00984 1.23188 D44 -3.07691 -0.00002 0.00000 -0.00436 -0.00452 -3.08144 D45 -0.85903 -0.00003 0.00000 -0.01207 -0.01203 -0.87105 D46 -0.78727 0.00008 0.00000 -0.01653 -0.01590 -0.80317 D47 1.17728 0.00003 0.00000 -0.01088 -0.01057 1.16670 D48 -2.88802 0.00002 0.00000 -0.01859 -0.01808 -2.90610 D49 -0.20337 0.00010 0.00000 0.01044 0.01046 -0.19291 D50 3.08923 0.00013 0.00000 0.02302 0.02300 3.11223 D51 2.87997 0.00007 0.00000 -0.00199 -0.00203 2.87794 D52 -0.11061 0.00010 0.00000 0.01059 0.01051 -0.10010 D53 -0.82459 0.00044 0.00000 0.05345 0.05335 -0.77124 D54 -2.82983 0.00029 0.00000 0.05030 0.05033 -2.77949 D55 1.40318 0.00033 0.00000 0.04880 0.04892 1.45211 D56 0.04304 0.00007 0.00000 0.01399 0.01395 0.05700 D57 -2.06700 0.00011 0.00000 0.01450 0.01444 -2.05256 D58 2.20516 0.00007 0.00000 0.01263 0.01255 2.21771 D59 -2.12873 0.00009 0.00000 0.01523 0.01551 -2.11322 D60 2.04441 0.00013 0.00000 0.01573 0.01600 2.06041 D61 0.03338 0.00009 0.00000 0.01387 0.01411 0.04749 D62 2.14086 0.00010 0.00000 0.01343 0.01349 2.15435 D63 0.03081 0.00014 0.00000 0.01393 0.01398 0.04480 D64 -1.98021 0.00010 0.00000 0.01207 0.01209 -1.96812 D65 -1.63966 -0.00019 0.00000 -0.03018 -0.02984 -1.66950 D66 1.90063 0.00005 0.00000 0.02668 0.02651 1.92714 D67 0.09192 -0.00007 0.00000 -0.00290 -0.00288 0.08904 D68 -2.95599 -0.00015 0.00000 0.00506 0.00491 -2.95108 D69 -1.24417 0.00007 0.00000 0.02683 0.02674 -1.21743 D70 -3.05287 -0.00005 0.00000 -0.00275 -0.00265 -3.05552 D71 0.18240 -0.00014 0.00000 0.00521 0.00514 0.18754 D72 -0.02873 0.00002 0.00000 0.00057 0.00053 -0.02820 D73 3.11526 0.00000 0.00000 0.00046 0.00037 3.11563 D74 -0.10454 0.00009 0.00000 0.00703 0.00714 -0.09739 D75 -2.06883 0.00015 0.00000 0.01674 0.01668 -2.05214 D76 1.94155 -0.00002 0.00000 -0.00630 -0.00637 1.93518 D77 1.85383 0.00002 0.00000 -0.00613 -0.00594 1.84789 D78 -0.11046 0.00007 0.00000 0.00358 0.00360 -0.10686 D79 -2.38327 -0.00009 0.00000 -0.01947 -0.01945 -2.40272 D80 -1.38589 0.00011 0.00000 -0.01473 -0.01438 -1.40028 D81 2.93300 0.00017 0.00000 -0.00502 -0.00484 2.92816 D82 0.66019 0.00000 0.00000 -0.02807 -0.02789 0.63230 D83 -1.31544 0.00033 0.00000 0.03752 0.03760 -1.27784 D84 1.93733 0.00023 0.00000 0.04732 0.04719 1.98452 D85 -1.95602 0.00006 0.00000 0.00916 0.00918 -1.94685 D86 1.18667 0.00005 0.00000 0.00863 0.00866 1.19533 D87 0.09501 -0.00006 0.00000 -0.00318 -0.00325 0.09176 D88 -3.04548 -0.00008 0.00000 -0.00371 -0.00376 -3.04924 D89 2.42213 0.00011 0.00000 0.01962 0.01965 2.44178 D90 -0.71837 0.00010 0.00000 0.01909 0.01914 -0.69922 D91 -0.04089 0.00003 0.00000 0.00176 0.00182 -0.03907 D92 3.09979 0.00004 0.00000 0.00221 0.00225 3.10203 Item Value Threshold Converged? Maximum Force 0.001510 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.241399 0.001800 NO RMS Displacement 0.044054 0.001200 NO Predicted change in Energy=-1.134359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034790 -1.295412 -0.027578 2 6 0 -1.652787 1.418806 0.247651 3 6 0 -2.262773 0.688624 -0.731650 4 6 0 -2.051851 -0.702453 -0.809551 5 1 0 -1.045546 -2.411196 0.027291 6 1 0 -1.683844 2.521002 0.231024 7 1 0 -2.868655 1.180907 -1.508964 8 1 0 -2.566913 -1.291961 -1.583048 9 6 0 -1.051846 0.800873 1.446538 10 1 0 -0.116657 1.358264 1.732346 11 1 0 -1.775965 0.959861 2.297705 12 6 0 -0.750221 -0.683521 1.322614 13 1 0 -1.361776 -1.247651 2.079861 14 1 0 0.326123 -0.854638 1.598336 15 6 0 1.866097 0.633630 -0.413268 16 6 0 0.685761 0.326889 -1.205016 17 6 0 0.383245 -1.051864 -1.066994 18 6 0 1.541592 -1.617648 -0.262077 19 8 0 2.381947 -0.582053 0.133783 20 1 0 0.206338 1.042643 -1.863514 21 1 0 0.082859 -1.654621 -1.947019 22 8 0 2.502506 1.633574 -0.113749 23 8 0 1.841273 -2.752644 0.074129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.797258 0.000000 3 C 2.437224 1.365386 0.000000 4 C 1.413328 2.403470 1.409132 0.000000 5 H 1.117184 3.884097 3.415628 2.152384 0.000000 6 H 3.879841 1.102759 2.149304 3.407182 4.977500 7 H 3.419024 2.149565 1.101659 2.168731 4.311266 8 H 2.183323 3.396371 2.177176 1.100503 2.482023 9 C 2.562757 1.476584 2.494684 2.889626 3.511651 10 H 3.313955 2.137213 3.335492 3.801680 4.240151 11 H 3.323031 2.104406 3.080185 3.534747 4.129445 12 C 1.509440 2.527834 2.896652 2.498145 2.179436 13 H 2.133190 3.248334 3.530659 3.020289 2.380521 14 H 2.165631 3.302874 3.809576 3.387600 2.602408 15 C 3.505011 3.665495 4.141492 4.158422 4.235885 16 C 2.641688 2.961644 3.008120 2.951348 3.465994 17 C 1.774971 3.460914 3.184833 2.473470 2.255368 18 C 2.607023 4.436658 4.473543 3.748352 2.721532 19 O 3.494139 4.505050 4.892547 4.534638 3.886491 20 H 3.221422 2.838109 2.739152 3.042304 4.131750 21 H 2.249983 4.156320 3.531276 2.599508 2.396582 22 O 4.593348 4.176505 4.897205 5.165591 5.382261 23 O 3.225772 5.444223 5.416161 4.487827 2.907320 6 7 8 9 10 6 H 0.000000 7 H 2.495434 0.000000 8 H 4.313856 2.492311 0.000000 9 C 2.199031 3.490017 3.981680 0.000000 10 H 2.462113 4.255707 4.900947 1.125588 0.000000 11 H 2.591682 3.966556 4.555935 1.128765 1.797682 12 C 3.511721 3.997711 3.480437 1.519790 2.176734 13 H 4.210068 4.587837 3.856322 2.166473 2.908932 14 H 4.159862 4.899527 4.322280 2.159296 2.260741 15 C 4.071776 4.890597 4.972711 3.464280 3.009994 16 C 3.534314 3.668189 3.652872 3.205414 3.214919 17 C 4.327017 3.969315 3.004561 3.436563 3.727589 18 C 5.270200 5.370002 4.327915 3.936310 3.947603 19 O 5.115570 5.777151 5.286085 3.927690 3.544468 20 H 3.185188 3.098452 3.635926 3.549356 3.624106 21 H 5.030004 4.116254 2.699127 4.339728 4.759728 22 O 4.293242 5.567846 6.034617 3.970051 3.216189 23 O 6.345267 6.337384 4.930714 4.783423 4.845899 11 12 13 14 15 11 H 0.000000 12 C 2.168791 0.000000 13 H 2.256572 1.125018 0.000000 14 H 2.863616 1.124197 1.798702 0.000000 15 C 4.551968 3.404892 4.491556 2.938198 0.000000 16 C 4.327794 3.077643 4.178756 3.063352 1.454011 17 C 4.475536 2.670327 3.603627 2.673227 2.338182 18 C 4.919576 2.938749 3.748482 2.349614 2.279565 19 O 4.934398 3.351730 4.271499 2.538825 1.429423 20 H 4.610002 3.747807 4.822306 3.949484 2.241719 21 H 5.320566 3.511062 4.297483 3.642621 3.281528 22 O 4.957249 4.244090 5.295853 3.722778 1.222545 23 O 5.640159 3.543421 4.067861 2.867283 3.421261 16 17 18 19 20 16 C 0.000000 17 C 1.418282 0.000000 18 C 2.324393 1.519793 0.000000 19 O 2.344270 2.378529 1.391172 0.000000 20 H 1.084329 2.247821 3.380037 3.370772 0.000000 21 H 2.200100 1.108148 2.228968 3.281150 2.701380 22 O 2.489750 3.551271 3.393495 2.232669 2.946738 23 O 3.529156 2.514093 1.221089 2.237712 4.564173 21 22 23 21 H 0.000000 22 O 4.475243 0.000000 23 O 2.895292 4.439757 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 -0.870455 -1.350494 0.076661 2 6 0 -2.242169 1.085904 0.160413 3 6 0 -2.573251 0.162813 -0.789622 4 6 0 -1.974647 -1.112744 -0.772886 5 1 0 -0.568366 -2.418794 0.201467 6 1 0 -2.582325 2.131265 0.073292 7 1 0 -3.255291 0.421488 -1.615190 8 1 0 -2.264416 -1.863544 -1.523511 9 6 0 -1.549698 0.727278 1.414276 10 1 0 -0.824839 1.541798 1.693715 11 1 0 -2.329377 0.717200 2.230431 12 6 0 -0.835627 -0.614156 1.393856 13 1 0 -1.298763 -1.289225 2.165512 14 1 0 0.230650 -0.457325 1.713663 15 6 0 1.382814 1.302003 -0.338236 16 6 0 0.376687 0.631544 -1.145911 17 6 0 0.469481 -0.767252 -0.930774 18 6 0 1.700262 -0.937585 -0.055596 19 8 0 2.193938 0.313364 0.300451 20 1 0 -0.253013 1.146259 -1.863069 21 1 0 0.394267 -1.475113 -1.780049 22 8 0 1.695798 2.455800 -0.082478 23 8 0 2.291651 -1.921397 0.360857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2473756 0.7741789 0.6190401 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9241169547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000362 -0.005657 0.000300 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.352553725722E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.18D-01 Max=8.59D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.24D-02 Max=8.62D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.89D-02 Max=1.85D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.12D-03 Max=2.49D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=7.11D-04 Max=1.03D-02 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.38D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=3.38D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=7.48D-06 Max=1.05D-04 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.52D-06 Max=1.35D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=2.68D-07 Max=2.79D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.60D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=4.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 126.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001277480 -0.000679591 0.001043621 2 6 0.002439236 -0.000986887 -0.001292463 3 6 -0.000561419 -0.000907697 -0.000485380 4 6 -0.000317462 0.000623109 -0.000000625 5 1 0.000765353 -0.000071610 -0.000449139 6 1 0.000297695 -0.000040678 -0.000101695 7 1 -0.000003931 -0.000018925 -0.000009138 8 1 -0.000158097 -0.000062654 0.000170192 9 6 0.000086077 -0.000101213 0.000382963 10 1 0.000548800 -0.000207397 -0.001308018 11 1 0.000146727 0.000202154 0.000085404 12 6 0.000138730 0.000219632 0.000164654 13 1 -0.000593680 0.000369351 -0.000227647 14 1 -0.000145491 -0.000543519 0.000374195 15 6 0.000217593 0.000081287 0.000389068 16 6 -0.002215764 0.001561987 0.001152951 17 6 0.001452935 0.000253264 -0.000997879 18 6 -0.000234294 -0.000058290 0.000189100 19 8 -0.000011668 0.000079451 0.000049989 20 1 -0.000300866 0.000409834 0.000731927 21 1 -0.000268330 -0.000124462 0.000163293 22 8 -0.000067731 0.000008516 0.000017154 23 8 0.000063065 -0.000005662 -0.000042526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439236 RMS 0.000670827 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002273010 RMS 0.000288754 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04233 -0.00317 0.00013 0.00152 0.00459 Eigenvalues --- 0.00791 0.00880 0.00968 0.01162 0.01589 Eigenvalues --- 0.01793 0.02157 0.02286 0.02616 0.02810 Eigenvalues --- 0.03119 0.03310 0.03371 0.03515 0.03788 Eigenvalues --- 0.03886 0.04283 0.04503 0.04823 0.04997 Eigenvalues --- 0.05801 0.06491 0.07136 0.08109 0.08273 Eigenvalues --- 0.08829 0.09974 0.11147 0.11345 0.11689 Eigenvalues --- 0.12642 0.13938 0.16452 0.16648 0.24137 Eigenvalues --- 0.28957 0.29811 0.31392 0.31619 0.31733 Eigenvalues --- 0.33255 0.33739 0.35006 0.35163 0.35324 Eigenvalues --- 0.36067 0.37222 0.38108 0.39368 0.39782 Eigenvalues --- 0.40263 0.42641 0.49599 0.53886 0.61860 Eigenvalues --- 0.66866 1.16299 1.180151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 D79 D90 D89 1 0.69364 0.28625 -0.15208 0.15084 0.14888 R1 R21 D76 D7 D3 1 -0.13044 -0.12314 -0.12299 0.11987 -0.11857 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03524 -0.13044 0.00012 -0.04233 2 R2 -0.00739 -0.02514 -0.00325 -0.00317 3 R3 0.03133 -0.04225 -0.00089 0.00013 4 R4 -0.22651 0.69364 -0.00046 0.00152 5 R5 0.05438 -0.05282 -0.00057 0.00459 6 R6 -0.00291 -0.00110 -0.00001 0.00791 7 R7 0.01828 0.01186 -0.00011 0.00880 8 R8 -0.62475 0.28625 0.00003 0.00968 9 R9 -0.03120 0.07898 -0.00010 0.01162 10 R10 -0.00474 -0.00377 -0.00005 0.01589 11 R11 -0.00439 0.00063 0.00006 0.01793 12 R12 0.00889 -0.00402 0.00005 0.02157 13 R13 -0.01122 -0.00341 -0.00010 0.02286 14 R14 0.01298 0.00235 0.00007 0.02616 15 R15 0.11222 0.05079 -0.00007 0.02810 16 R16 -0.00972 0.00335 -0.00010 0.03119 17 R17 -0.00905 0.00018 0.00008 0.03310 18 R18 0.02251 0.04920 0.00003 0.03371 19 R19 -0.01480 -0.01560 0.00008 0.03515 20 R20 -0.00775 -0.01001 -0.00003 0.03788 21 R21 0.05293 -0.12314 -0.00005 0.03886 22 R22 0.01052 0.00613 0.00016 0.04283 23 R23 0.00305 -0.02785 0.00017 0.04503 24 R24 -0.00372 -0.02978 -0.00006 0.04823 25 R25 -0.00225 0.01890 -0.00009 0.04997 26 R26 -0.00730 -0.00394 -0.00012 0.05801 27 A1 -0.01977 0.05149 0.00018 0.06491 28 A2 -0.00117 0.07116 0.00018 0.07136 29 A3 -0.01817 -0.08574 0.00022 0.08109 30 A4 -0.02141 0.04586 0.00033 0.08273 31 A5 0.04256 -0.07690 0.00007 0.08829 32 A6 0.03407 -0.06582 0.00020 0.09974 33 A7 -0.01595 0.01191 0.00001 0.11147 34 A8 0.00868 0.00725 -0.00014 0.11345 35 A9 0.05759 -0.01455 -0.00007 0.11689 36 A10 -0.00877 -0.01528 -0.00012 0.12642 37 A11 -0.00730 -0.01864 -0.00014 0.13938 38 A12 0.08621 0.00249 -0.00005 0.16452 39 A13 -0.01827 -0.00583 -0.00005 0.16648 40 A14 0.00207 0.02098 0.00021 0.24137 41 A15 0.01686 -0.01496 -0.00008 0.28957 42 A16 -0.02278 0.00733 0.00014 0.29811 43 A17 0.00850 0.02538 0.00014 0.31392 44 A18 0.01797 -0.03109 0.00012 0.31619 45 A19 0.00786 -0.01452 0.00006 0.31733 46 A20 -0.00118 0.00756 0.00035 0.33255 47 A21 -0.02885 0.00726 -0.00014 0.33739 48 A22 0.00363 0.00557 0.00011 0.35006 49 A23 0.00934 0.00749 -0.00010 0.35163 50 A24 0.01154 -0.01350 -0.00004 0.35324 51 A25 -0.05528 0.05425 0.00009 0.36067 52 A26 -0.01903 -0.00811 0.00028 0.37222 53 A27 0.00735 -0.01862 -0.00001 0.38108 54 A28 -0.00288 0.01543 -0.00021 0.39368 55 A29 0.00158 0.00363 -0.00037 0.39782 56 A30 0.01302 0.00846 -0.00043 0.40263 57 A31 0.00134 -0.00063 -0.00017 0.42641 58 A32 0.00603 -0.01165 -0.00075 0.49599 59 A33 -0.02413 -0.00720 -0.00014 0.53886 60 A34 0.01809 0.01885 0.00001 0.61860 61 A35 -0.02543 -0.03759 0.00059 0.66866 62 A36 0.05086 0.02954 0.00001 1.16299 63 A37 0.12431 -0.02828 0.00005 1.18015 64 A38 -0.01497 -0.00157 0.000001000.00000 65 A39 -0.00271 -0.00861 0.000001000.00000 66 A40 -0.00004 0.01444 0.000001000.00000 67 A41 -0.00666 -0.04258 0.000001000.00000 68 A42 -0.00982 -0.08257 0.000001000.00000 69 A43 0.08087 -0.10609 0.000001000.00000 70 A44 -0.00577 0.04369 0.000001000.00000 71 A45 -0.04877 0.09421 0.000001000.00000 72 A46 -0.00282 0.05373 0.000001000.00000 73 A47 0.00597 -0.01537 0.000001000.00000 74 A48 -0.01365 0.02038 0.000001000.00000 75 A49 0.00768 -0.00501 0.000001000.00000 76 A50 0.01037 -0.00837 0.000001000.00000 77 A51 -0.16195 0.05482 0.000001000.00000 78 D1 0.03231 0.10690 0.000001000.00000 79 D2 0.05964 0.11521 0.000001000.00000 80 D3 0.09343 -0.11857 0.000001000.00000 81 D4 0.12077 -0.11026 0.000001000.00000 82 D5 0.06462 -0.01367 0.000001000.00000 83 D6 0.09195 -0.00535 0.000001000.00000 84 D7 -0.11614 0.11987 0.000001000.00000 85 D8 -0.12115 0.10511 0.000001000.00000 86 D9 -0.11706 0.10216 0.000001000.00000 87 D10 -0.05794 -0.09704 0.000001000.00000 88 D11 -0.06295 -0.11181 0.000001000.00000 89 D12 -0.05886 -0.11476 0.000001000.00000 90 D13 -0.11563 0.00594 0.000001000.00000 91 D14 -0.12064 -0.00882 0.000001000.00000 92 D15 -0.11656 -0.01177 0.000001000.00000 93 D16 -0.00670 0.01742 0.000001000.00000 94 D17 -0.02137 0.00644 0.000001000.00000 95 D18 0.00391 -0.00531 0.000001000.00000 96 D19 -0.01963 0.02054 0.000001000.00000 97 D20 -0.03431 0.00956 0.000001000.00000 98 D21 -0.00903 -0.00220 0.000001000.00000 99 D22 -0.01141 0.01214 0.000001000.00000 100 D23 -0.02609 0.00116 0.000001000.00000 101 D24 -0.00081 -0.01059 0.000001000.00000 102 D25 0.02403 0.02539 0.000001000.00000 103 D26 0.01258 0.02290 0.000001000.00000 104 D27 -0.14409 0.06494 0.000001000.00000 105 D28 -0.15555 0.06246 0.000001000.00000 106 D29 0.00026 0.05522 0.000001000.00000 107 D30 -0.01119 0.05274 0.000001000.00000 108 D31 0.10843 -0.05314 0.000001000.00000 109 D32 0.11596 -0.04981 0.000001000.00000 110 D33 0.11131 -0.05685 0.000001000.00000 111 D34 -0.05316 -0.01360 0.000001000.00000 112 D35 -0.04563 -0.01027 0.000001000.00000 113 D36 -0.05028 -0.01730 0.000001000.00000 114 D37 -0.01914 -0.03516 0.000001000.00000 115 D38 -0.01161 -0.03183 0.000001000.00000 116 D39 -0.01626 -0.03887 0.000001000.00000 117 D40 0.00337 0.01066 0.000001000.00000 118 D41 0.00002 0.00991 0.000001000.00000 119 D42 -0.02037 0.01826 0.000001000.00000 120 D43 -0.00031 0.00305 0.000001000.00000 121 D44 -0.00365 0.00230 0.000001000.00000 122 D45 -0.02404 0.01065 0.000001000.00000 123 D46 -0.02653 0.02089 0.000001000.00000 124 D47 -0.02988 0.02014 0.000001000.00000 125 D48 -0.05027 0.02849 0.000001000.00000 126 D49 0.03734 0.03590 0.000001000.00000 127 D50 0.01096 0.02223 0.000001000.00000 128 D51 0.04801 0.03981 0.000001000.00000 129 D52 0.02162 0.02615 0.000001000.00000 130 D53 0.10616 -0.00472 0.000001000.00000 131 D54 0.10185 -0.00951 0.000001000.00000 132 D55 0.08152 -0.00049 0.000001000.00000 133 D56 0.01761 -0.04810 0.000001000.00000 134 D57 0.01992 -0.02098 0.000001000.00000 135 D58 0.01042 -0.02677 0.000001000.00000 136 D59 0.02131 -0.04026 0.000001000.00000 137 D60 0.02363 -0.01313 0.000001000.00000 138 D61 0.01413 -0.01892 0.000001000.00000 139 D62 0.00527 -0.04347 0.000001000.00000 140 D63 0.00759 -0.01634 0.000001000.00000 141 D64 -0.00191 -0.02213 0.000001000.00000 142 D65 0.01172 -0.01572 0.000001000.00000 143 D66 0.02544 -0.00838 0.000001000.00000 144 D67 -0.01490 -0.02469 0.000001000.00000 145 D68 0.16024 -0.06767 0.000001000.00000 146 D69 0.02218 -0.00472 0.000001000.00000 147 D70 -0.01815 -0.02104 0.000001000.00000 148 D71 0.15699 -0.06401 0.000001000.00000 149 D72 0.00791 -0.01845 0.000001000.00000 150 D73 0.01044 -0.02116 0.000001000.00000 151 D74 0.00803 -0.00969 0.000001000.00000 152 D75 0.02531 0.08163 0.000001000.00000 153 D76 0.07775 -0.12299 0.000001000.00000 154 D77 -0.00252 -0.03878 0.000001000.00000 155 D78 0.01476 0.05254 0.000001000.00000 156 D79 0.06720 -0.15208 0.000001000.00000 157 D80 -0.18672 0.00459 0.000001000.00000 158 D81 -0.16945 0.09591 0.000001000.00000 159 D82 -0.11701 -0.10871 0.000001000.00000 160 D83 -0.03164 0.05309 0.000001000.00000 161 D84 0.17773 0.00327 0.000001000.00000 162 D85 0.00513 -0.00176 0.000001000.00000 163 D86 0.00210 0.00020 0.000001000.00000 164 D87 -0.00882 -0.06561 0.000001000.00000 165 D88 -0.01185 -0.06365 0.000001000.00000 166 D89 -0.08374 0.14888 0.000001000.00000 167 D90 -0.08677 0.15084 0.000001000.00000 168 D91 -0.00031 0.05513 0.000001000.00000 169 D92 0.00219 0.05351 0.000001000.00000 RFO step: Lambda0=3.436738803D-07 Lambda=-5.26814849D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.03962906 RMS(Int)= 0.00398668 Iteration 2 RMS(Cart)= 0.00575637 RMS(Int)= 0.00022516 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00022499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67080 0.00022 0.00000 -0.00375 -0.00352 2.66728 R2 2.11117 0.00004 0.00000 -0.00449 -0.00449 2.10668 R3 2.85243 0.00000 0.00000 -0.00385 -0.00400 2.84843 R4 3.35421 0.00086 0.00000 0.05903 0.05936 3.41357 R5 2.58021 0.00072 0.00000 0.00457 0.00461 2.58482 R6 2.08391 -0.00005 0.00000 -0.00037 -0.00037 2.08354 R7 2.79034 0.00025 0.00000 0.00187 0.00170 2.79204 R8 5.59670 -0.00227 0.00000 -0.25921 -0.25996 5.33673 R9 2.66287 -0.00059 0.00000 -0.00319 -0.00294 2.65993 R10 2.08183 0.00000 0.00000 -0.00041 -0.00041 2.08143 R11 2.07965 -0.00001 0.00000 -0.00070 -0.00070 2.07894 R12 2.12705 0.00015 0.00000 0.00018 -0.00010 2.12695 R13 2.13306 0.00000 0.00000 -0.00067 -0.00067 2.13239 R14 2.87199 -0.00024 0.00000 0.00005 0.00024 2.87222 R15 6.84857 -0.00110 0.00000 -0.09662 -0.09604 6.75253 R16 2.12598 -0.00002 0.00000 -0.00021 -0.00021 2.12576 R17 2.12442 0.00004 0.00000 -0.00002 -0.00002 2.12440 R18 2.74768 0.00030 0.00000 0.00578 0.00569 2.75337 R19 2.70122 0.00004 0.00000 -0.00401 -0.00406 2.69716 R20 2.31028 -0.00002 0.00000 -0.00043 -0.00043 2.30984 R21 2.68017 0.00042 0.00000 -0.00280 -0.00308 2.67708 R22 2.04909 0.00029 0.00000 0.00087 0.00051 2.04960 R23 2.87199 -0.00002 0.00000 -0.00529 -0.00519 2.86680 R24 2.09410 0.00001 0.00000 -0.00343 -0.00343 2.09067 R25 2.62893 0.00016 0.00000 0.00367 0.00374 2.63267 R26 2.30752 0.00001 0.00000 -0.00044 -0.00044 2.30708 A1 2.02558 0.00001 0.00000 0.00975 0.00967 2.03525 A2 2.04936 0.00018 0.00000 0.00458 0.00389 2.05325 A3 1.76536 -0.00010 0.00000 -0.01748 -0.01715 1.74821 A4 1.94202 0.00003 0.00000 0.00829 0.00843 1.95044 A5 1.74517 0.00016 0.00000 0.00567 0.00554 1.75071 A6 1.89397 -0.00034 0.00000 -0.01751 -0.01753 1.87644 A7 2.10727 -0.00001 0.00000 -0.00128 -0.00083 2.10645 A8 2.14167 0.00007 0.00000 -0.00072 -0.00167 2.13999 A9 1.37331 0.00038 0.00000 0.03147 0.03187 1.40518 A10 2.02860 -0.00007 0.00000 0.00013 0.00049 2.02909 A11 1.96421 -0.00049 0.00000 -0.04748 -0.04761 1.91660 A12 1.49332 0.00019 0.00000 0.02799 0.02783 1.52115 A13 2.09521 -0.00011 0.00000 -0.00357 -0.00350 2.09172 A14 2.10924 0.00007 0.00000 -0.00031 -0.00038 2.10886 A15 2.07652 0.00004 0.00000 0.00300 0.00291 2.07944 A16 2.08438 -0.00006 0.00000 -0.00794 -0.00765 2.07673 A17 2.09548 0.00005 0.00000 0.00339 0.00321 2.09869 A18 2.09164 -0.00001 0.00000 0.00284 0.00268 2.09431 A19 1.91460 0.00001 0.00000 0.00111 0.00068 1.91527 A20 1.86735 0.00015 0.00000 0.00250 0.00241 1.86976 A21 2.00789 -0.00017 0.00000 -0.00532 -0.00479 2.00310 A22 1.84604 -0.00002 0.00000 0.00093 0.00124 1.84728 A23 1.91716 0.00010 0.00000 0.00056 0.00043 1.91759 A24 1.90326 -0.00006 0.00000 0.00075 0.00056 1.90382 A25 1.34794 0.00002 0.00000 -0.00922 -0.00984 1.33810 A26 2.01690 0.00002 0.00000 -0.00699 -0.00704 2.00986 A27 1.87164 -0.00002 0.00000 0.00105 0.00117 1.87282 A28 1.91578 -0.00003 0.00000 0.00206 0.00198 1.91776 A29 1.90392 -0.00002 0.00000 0.00438 0.00426 1.90818 A30 1.89514 0.00003 0.00000 0.00084 0.00099 1.89613 A31 1.85360 0.00003 0.00000 -0.00088 -0.00090 1.85270 A32 1.89857 -0.00004 0.00000 0.00065 0.00047 1.89904 A33 2.38698 -0.00003 0.00000 -0.00354 -0.00345 2.38353 A34 1.99764 0.00006 0.00000 0.00289 0.00298 2.00062 A35 1.87143 -0.00017 0.00000 -0.02734 -0.02722 1.84421 A36 1.71354 0.00023 0.00000 0.03614 0.03586 1.74939 A37 1.27175 -0.00003 0.00000 0.00474 0.00474 1.27648 A38 1.90206 -0.00011 0.00000 -0.00328 -0.00290 1.89916 A39 2.15358 0.00008 0.00000 -0.00149 -0.00154 2.15204 A40 2.22243 0.00003 0.00000 0.00311 0.00267 2.22509 A41 1.93990 -0.00015 0.00000 -0.01046 -0.01057 1.92933 A42 1.82108 -0.00003 0.00000 -0.00836 -0.00807 1.81301 A43 1.74554 -0.00005 0.00000 -0.01004 -0.01007 1.73547 A44 1.82438 0.00006 0.00000 0.00433 0.00406 1.82844 A45 2.10518 0.00007 0.00000 0.01058 0.01058 2.11576 A46 2.00943 0.00006 0.00000 0.00920 0.00900 2.01844 A47 1.91132 -0.00003 0.00000 -0.00129 -0.00118 1.91014 A48 2.31707 0.00005 0.00000 0.00401 0.00395 2.32102 A49 2.05480 -0.00002 0.00000 -0.00271 -0.00277 2.05203 A50 1.88200 0.00012 0.00000 0.00009 0.00005 1.88205 A51 1.04065 -0.00032 0.00000 -0.03646 -0.03666 1.00398 D1 2.93600 0.00035 0.00000 0.05276 0.05273 2.98874 D2 -0.36950 0.00030 0.00000 0.04114 0.04116 -0.32834 D3 0.57774 0.00008 0.00000 0.02150 0.02144 0.59917 D4 -2.72777 0.00003 0.00000 0.00988 0.00986 -2.71791 D5 -1.47882 0.00048 0.00000 0.05286 0.05271 -1.42611 D6 1.49886 0.00043 0.00000 0.04124 0.04114 1.54000 D7 -0.49103 -0.00019 0.00000 -0.03120 -0.03113 -0.52216 D8 1.63589 -0.00022 0.00000 -0.02938 -0.02941 1.60648 D9 -2.64089 -0.00022 0.00000 -0.02880 -0.02882 -2.66972 D10 -2.88452 -0.00043 0.00000 -0.06176 -0.06164 -2.94616 D11 -0.75759 -0.00047 0.00000 -0.05993 -0.05992 -0.81751 D12 1.24880 -0.00046 0.00000 -0.05936 -0.05933 1.18947 D13 1.49505 -0.00046 0.00000 -0.06326 -0.06293 1.43212 D14 -2.66121 -0.00049 0.00000 -0.06143 -0.06121 -2.72242 D15 -0.65481 -0.00049 0.00000 -0.06086 -0.06062 -0.71543 D16 1.14500 -0.00010 0.00000 -0.01458 -0.01436 1.13064 D17 3.10185 -0.00011 0.00000 -0.01846 -0.01832 3.08352 D18 -1.09814 -0.00007 0.00000 -0.01529 -0.01516 -1.11330 D19 -3.05607 -0.00007 0.00000 -0.00781 -0.00766 -3.06374 D20 -1.09923 -0.00008 0.00000 -0.01169 -0.01162 -1.11085 D21 0.98397 -0.00004 0.00000 -0.00852 -0.00846 0.97551 D22 -1.02137 -0.00009 0.00000 -0.00231 -0.00215 -1.02352 D23 0.93548 -0.00010 0.00000 -0.00620 -0.00611 0.92937 D24 3.01868 -0.00006 0.00000 -0.00302 -0.00295 3.01572 D25 2.97859 -0.00009 0.00000 -0.01887 -0.01889 2.95970 D26 -0.09091 -0.00001 0.00000 -0.00474 -0.00475 -0.09566 D27 -0.28132 -0.00021 0.00000 -0.03837 -0.03825 -0.31957 D28 2.93236 -0.00013 0.00000 -0.02423 -0.02410 2.90826 D29 1.06529 0.00026 0.00000 0.01874 0.01848 1.08377 D30 -2.00421 0.00035 0.00000 0.03287 0.03263 -1.97159 D31 2.50280 0.00011 0.00000 0.02421 0.02394 2.52674 D32 -1.78577 0.00017 0.00000 0.02719 0.02702 -1.75875 D33 0.33124 0.00010 0.00000 0.02657 0.02642 0.35766 D34 -0.75215 -0.00001 0.00000 0.00545 0.00531 -0.74684 D35 1.24246 0.00006 0.00000 0.00843 0.00839 1.25086 D36 -2.92371 -0.00002 0.00000 0.00781 0.00779 -2.91592 D37 1.21969 -0.00047 0.00000 -0.03373 -0.03399 1.18570 D38 -3.06888 -0.00040 0.00000 -0.03076 -0.03091 -3.09979 D39 -0.95187 -0.00047 0.00000 -0.03137 -0.03151 -0.98338 D40 -2.97837 0.00015 0.00000 0.00276 0.00255 -2.97581 D41 -1.00849 0.00008 0.00000 0.00571 0.00517 -1.00333 D42 1.20189 0.00005 0.00000 -0.00129 -0.00150 1.20039 D43 1.23188 0.00003 0.00000 -0.00732 -0.00719 1.22469 D44 -3.08144 -0.00005 0.00000 -0.00437 -0.00458 -3.08601 D45 -0.87105 -0.00007 0.00000 -0.01137 -0.01124 -0.88229 D46 -0.80317 0.00008 0.00000 -0.01362 -0.01299 -0.81616 D47 1.16670 0.00001 0.00000 -0.01067 -0.01038 1.15632 D48 -2.90610 -0.00002 0.00000 -0.01767 -0.01704 -2.92314 D49 -0.19291 0.00016 0.00000 0.01494 0.01495 -0.17796 D50 3.11223 0.00020 0.00000 0.02648 0.02644 3.13867 D51 2.87794 0.00008 0.00000 0.00094 0.00091 2.87885 D52 -0.10010 0.00012 0.00000 0.01248 0.01240 -0.08771 D53 -0.77124 0.00059 0.00000 0.05436 0.05421 -0.71703 D54 -2.77949 0.00042 0.00000 0.05042 0.05041 -2.72908 D55 1.45211 0.00045 0.00000 0.04873 0.04884 1.50095 D56 0.05700 0.00007 0.00000 0.00638 0.00634 0.06334 D57 -2.05256 0.00011 0.00000 0.00647 0.00643 -2.04613 D58 2.21771 0.00007 0.00000 0.00472 0.00466 2.22237 D59 -2.11322 0.00011 0.00000 0.00847 0.00870 -2.10452 D60 2.06041 0.00014 0.00000 0.00856 0.00879 2.06920 D61 0.04749 0.00010 0.00000 0.00680 0.00702 0.05451 D62 2.15435 0.00010 0.00000 0.00661 0.00666 2.16101 D63 0.04480 0.00014 0.00000 0.00670 0.00674 0.05154 D64 -1.96812 0.00010 0.00000 0.00494 0.00497 -1.96315 D65 -1.66950 -0.00021 0.00000 -0.02549 -0.02500 -1.69450 D66 1.92714 0.00008 0.00000 0.02429 0.02410 1.95124 D67 0.08904 -0.00006 0.00000 -0.00333 -0.00331 0.08573 D68 -2.95108 -0.00005 0.00000 0.01289 0.01276 -2.93832 D69 -1.21743 0.00011 0.00000 0.02467 0.02456 -1.19287 D70 -3.05552 -0.00003 0.00000 -0.00295 -0.00285 -3.05838 D71 0.18754 -0.00002 0.00000 0.01328 0.01322 0.20076 D72 -0.02820 0.00001 0.00000 0.00068 0.00064 -0.02756 D73 3.11563 -0.00002 0.00000 0.00040 0.00031 3.11594 D74 -0.09739 0.00012 0.00000 0.00764 0.00776 -0.08963 D75 -2.05214 0.00019 0.00000 0.01962 0.01957 -2.03258 D76 1.93518 -0.00002 0.00000 -0.00737 -0.00745 1.92773 D77 1.84789 0.00000 0.00000 -0.00789 -0.00769 1.84020 D78 -0.10686 0.00007 0.00000 0.00409 0.00412 -0.10274 D79 -2.40272 -0.00014 0.00000 -0.02290 -0.02290 -2.42562 D80 -1.40028 0.00000 0.00000 -0.02530 -0.02496 -1.42523 D81 2.92816 0.00006 0.00000 -0.01332 -0.01315 2.91501 D82 0.63230 -0.00015 0.00000 -0.04031 -0.04017 0.59213 D83 -1.27784 0.00039 0.00000 0.03468 0.03482 -1.24302 D84 1.98452 0.00041 0.00000 0.05445 0.05441 2.03893 D85 -1.94685 0.00009 0.00000 0.00975 0.00978 -1.93707 D86 1.19533 0.00008 0.00000 0.00900 0.00904 1.20437 D87 0.09176 -0.00006 0.00000 -0.00361 -0.00368 0.08808 D88 -3.04924 -0.00007 0.00000 -0.00436 -0.00442 -3.05366 D89 2.44178 0.00014 0.00000 0.02257 0.02261 2.46439 D90 -0.69922 0.00013 0.00000 0.02182 0.02187 -0.67735 D91 -0.03907 0.00003 0.00000 0.00196 0.00202 -0.03705 D92 3.10203 0.00003 0.00000 0.00259 0.00264 3.10467 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.246179 0.001800 NO RMS Displacement 0.044044 0.001200 NO Predicted change in Energy=-1.582326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061716 -1.322939 -0.015513 2 6 0 -1.573404 1.401199 0.211861 3 6 0 -2.234310 0.676358 -0.741430 4 6 0 -2.069329 -0.720328 -0.798970 5 1 0 -1.061429 -2.436941 0.026909 6 1 0 -1.553571 2.502712 0.168030 7 1 0 -2.832709 1.178246 -1.518092 8 1 0 -2.601859 -1.306032 -1.562938 9 6 0 -1.003385 0.785034 1.427747 10 1 0 -0.046712 1.308455 1.706373 11 1 0 -1.723312 0.988874 2.272414 12 6 0 -0.763300 -0.712615 1.330027 13 1 0 -1.404216 -1.242680 2.087437 14 1 0 0.302255 -0.925274 1.618401 15 6 0 1.808548 0.673229 -0.382185 16 6 0 0.640341 0.347435 -1.189685 17 6 0 0.375859 -1.039314 -1.071901 18 6 0 1.536088 -1.586695 -0.262168 19 8 0 2.348251 -0.534209 0.154407 20 1 0 0.157533 1.057563 -1.852234 21 1 0 0.077687 -1.642886 -1.949836 22 8 0 2.415219 1.686508 -0.067108 23 8 0 1.861592 -2.716289 0.067306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.781088 0.000000 3 C 2.428810 1.367828 0.000000 4 C 1.411463 2.401791 1.407574 0.000000 5 H 1.114810 3.876551 3.414473 2.155156 0.000000 6 H 3.861504 1.102563 2.150834 3.404274 4.966114 7 H 3.413222 2.151347 1.101443 2.168979 4.312080 8 H 2.183312 3.396577 2.177118 1.100130 2.485859 9 C 2.555377 1.477484 2.496460 2.891474 3.513807 10 H 3.304445 2.138447 3.343182 3.805744 4.228267 11 H 3.319157 2.106742 3.072790 3.531926 4.149289 12 C 1.507324 2.524831 2.895522 2.497679 2.181811 13 H 2.132170 3.245998 3.517705 3.007752 2.406146 14 H 2.165231 3.302867 3.816829 3.392653 2.584109 15 C 3.515330 3.510047 4.058788 4.141695 4.251738 16 C 2.658162 2.824078 2.927924 2.938552 3.482652 17 C 1.806383 3.376948 3.140975 2.480965 2.286162 18 C 2.622783 4.338336 4.423460 3.746702 2.748377 19 O 3.504117 4.373612 4.823676 4.523116 3.906733 20 H 3.244519 2.715643 2.664604 3.037957 4.150736 21 H 2.267645 4.082339 3.490626 2.604858 2.415705 22 O 4.598751 4.008534 4.805542 5.141951 5.394326 23 O 3.239446 5.364122 5.379639 4.492931 2.936617 6 7 8 9 10 6 H 0.000000 7 H 2.496680 0.000000 8 H 4.312968 2.495383 0.000000 9 C 2.200002 3.489843 3.983952 0.000000 10 H 2.462392 4.263321 4.904357 1.125534 0.000000 11 H 2.597874 3.954056 4.555038 1.128410 1.798200 12 C 3.509002 3.996196 3.478749 1.519915 2.177122 13 H 4.211222 4.571795 3.842343 2.169673 2.914844 14 H 4.159177 4.908195 4.324323 2.160139 2.262535 15 C 3.866987 4.804850 4.976278 3.345941 2.864886 16 C 3.361824 3.586108 3.658569 3.121582 3.127739 17 C 4.219725 3.925756 3.029696 3.388038 3.661884 18 C 5.143375 5.320585 4.346652 3.863914 3.842174 19 O 4.944420 5.707197 5.296090 3.820375 3.397037 20 H 3.016256 3.011272 3.644794 3.490025 3.573282 21 H 4.932782 4.076222 2.728210 4.297858 4.700400 22 O 4.058667 5.468495 6.030247 3.838503 3.057657 23 O 6.237904 6.302169 4.956704 4.724209 4.746233 11 12 13 14 15 11 H 0.000000 12 C 2.169051 0.000000 13 H 2.261829 1.124905 0.000000 14 H 2.862625 1.124185 1.797995 0.000000 15 C 4.429510 3.386242 4.482364 2.970937 0.000000 16 C 4.240805 3.072924 4.177105 3.101521 1.457020 17 C 4.438977 2.678372 3.632003 2.693723 2.336902 18 C 4.866349 2.930236 3.779468 2.344431 2.279450 19 O 4.835635 3.331015 4.280134 2.546038 1.427276 20 H 4.533764 3.756095 4.821948 3.999736 2.243793 21 H 5.291234 3.511434 4.319234 3.646603 3.289042 22 O 4.804945 4.220280 5.273547 3.758585 1.222317 23 O 5.607341 3.535425 4.113144 2.836399 3.419603 16 17 18 19 20 16 C 0.000000 17 C 1.416650 0.000000 18 C 2.324545 1.517045 0.000000 19 O 2.345386 2.376824 1.393150 0.000000 20 H 1.084600 2.247995 3.379471 3.370399 0.000000 21 H 2.203585 1.106334 2.231214 3.288231 2.703392 22 O 2.490681 3.549466 3.394816 2.232742 2.946081 23 O 3.529572 2.513451 1.220856 2.237386 4.564034 21 22 23 21 H 0.000000 22 O 4.482587 0.000000 23 O 2.898857 4.439504 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 -0.895450 -1.378485 0.101922 2 6 0 -2.131990 1.112140 0.148912 3 6 0 -2.539254 0.183209 -0.768790 4 6 0 -2.000977 -1.116955 -0.735719 5 1 0 -0.595479 -2.446306 0.214071 6 1 0 -2.409178 2.173354 0.036501 7 1 0 -3.224056 0.459616 -1.585993 8 1 0 -2.328828 -1.866810 -1.470917 9 6 0 -1.458659 0.742578 1.411057 10 1 0 -0.689239 1.521015 1.673461 11 1 0 -2.235405 0.789493 2.228231 12 6 0 -0.819448 -0.636389 1.411709 13 1 0 -1.318784 -1.277910 2.189222 14 1 0 0.253385 -0.534978 1.731922 15 6 0 1.339138 1.299392 -0.337545 16 6 0 0.330896 0.623982 -1.143880 17 6 0 0.447267 -0.773687 -0.944190 18 6 0 1.683802 -0.939203 -0.081050 19 8 0 2.166428 0.315874 0.283259 20 1 0 -0.302895 1.138209 -1.858188 21 1 0 0.353642 -1.483304 -1.787785 22 8 0 1.638128 2.455302 -0.075749 23 8 0 2.291056 -1.917660 0.324355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2424954 0.7983347 0.6315458 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5086675744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000117 -0.006030 0.001953 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.368665790214E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=3.02D-01 Max=8.01D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.85D-02 Max=8.35D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.75D-02 Max=1.79D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.97D-03 Max=2.58D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.85D-04 Max=9.68D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.31D-04 Max=2.11D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=3.19D-05 Max=5.87D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=6.74D-06 Max=9.71D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=1.45D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=2.67D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.67D-08 Max=2.72D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=6.30D-09 Max=4.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 121.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001482949 -0.000955792 0.001374547 2 6 0.003974479 -0.001501938 -0.002097885 3 6 -0.001078039 -0.001231686 -0.000498245 4 6 -0.000423891 0.000994596 -0.000075621 5 1 0.001108111 -0.000085372 -0.000694615 6 1 0.000456679 -0.000068464 -0.000150355 7 1 -0.000059449 -0.000022639 0.000027810 8 1 -0.000226475 -0.000095827 0.000249353 9 6 -0.000021056 -0.000101582 0.000571758 10 1 0.000618182 -0.000184881 -0.001314749 11 1 0.000082096 0.000215129 0.000022106 12 6 0.000229334 0.000178686 0.000228191 13 1 -0.000716462 0.000545310 -0.000242467 14 1 -0.000225355 -0.000716276 0.000451413 15 6 0.000337403 0.000067921 0.000310342 16 6 -0.003886550 0.002597040 0.002415612 17 6 0.001958609 0.000124630 -0.001335102 18 6 -0.000297513 -0.000040510 0.000225960 19 8 -0.000004017 0.000102313 0.000025781 20 1 0.000169628 0.000326787 0.000202656 21 1 -0.000479089 -0.000178106 0.000262505 22 8 -0.000142884 0.000035702 0.000126615 23 8 0.000109208 -0.000005042 -0.000085609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003974479 RMS 0.001022915 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003327011 RMS 0.000398747 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05268 -0.00432 0.00027 0.00169 0.00519 Eigenvalues --- 0.00795 0.00941 0.00994 0.01163 0.01589 Eigenvalues --- 0.01795 0.02205 0.02297 0.02599 0.02818 Eigenvalues --- 0.03123 0.03316 0.03367 0.03521 0.03757 Eigenvalues --- 0.03885 0.04310 0.04460 0.04785 0.04927 Eigenvalues --- 0.05780 0.06431 0.07113 0.07840 0.08289 Eigenvalues --- 0.08718 0.09777 0.11081 0.11312 0.11674 Eigenvalues --- 0.12570 0.13974 0.16438 0.16631 0.24197 Eigenvalues --- 0.28920 0.29823 0.31448 0.31721 0.31776 Eigenvalues --- 0.33046 0.33930 0.35035 0.35199 0.35494 Eigenvalues --- 0.36107 0.37196 0.38156 0.39218 0.39710 Eigenvalues --- 0.40085 0.42486 0.49580 0.53930 0.61535 Eigenvalues --- 0.66894 1.16485 1.181241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 D79 D90 D89 1 0.71346 0.31203 -0.13908 0.13881 0.13612 R1 R21 D7 D3 D76 1 -0.13337 -0.12715 0.11850 -0.11846 -0.11500 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03886 -0.13337 -0.00034 -0.05268 2 R2 -0.00730 -0.02244 -0.00466 -0.00432 3 R3 0.03162 -0.04047 -0.00107 0.00027 4 R4 -0.23223 0.71346 -0.00040 0.00169 5 R5 0.05689 -0.06056 -0.00060 0.00519 6 R6 -0.00315 -0.00080 -0.00002 0.00795 7 R7 0.01963 0.01082 -0.00018 0.00941 8 R8 -0.60742 0.31203 0.00010 0.00994 9 R9 -0.03227 0.08680 -0.00001 0.01163 10 R10 -0.00510 -0.00344 -0.00004 0.01589 11 R11 -0.00466 0.00090 0.00005 0.01795 12 R12 0.00751 -0.00372 -0.00004 0.02205 13 R13 -0.01207 -0.00296 -0.00007 0.02297 14 R14 0.01399 0.00317 0.00004 0.02599 15 R15 0.13006 0.04701 -0.00008 0.02818 16 R16 -0.01057 0.00325 -0.00008 0.03123 17 R17 -0.00982 0.00041 0.00008 0.03316 18 R18 0.02255 0.04722 0.00003 0.03367 19 R19 -0.01435 -0.01374 0.00006 0.03521 20 R20 -0.00838 -0.00966 -0.00005 0.03757 21 R21 0.05524 -0.12715 0.00003 0.03885 22 R22 0.00937 0.00574 0.00019 0.04310 23 R23 0.00397 -0.02490 0.00012 0.04460 24 R24 -0.00354 -0.02773 -0.00003 0.04785 25 R25 -0.00162 0.01701 -0.00006 0.04927 26 R26 -0.00789 -0.00374 -0.00010 0.05780 27 A1 -0.02072 0.04273 0.00019 0.06431 28 A2 -0.00497 0.06690 0.00018 0.07113 29 A3 -0.01092 -0.08086 0.00002 0.07840 30 A4 -0.02039 0.03941 0.00037 0.08289 31 A5 0.04329 -0.06152 0.00004 0.08718 32 A6 0.03349 -0.06726 0.00024 0.09777 33 A7 -0.01527 0.01243 0.00003 0.11081 34 A8 0.00336 0.00624 -0.00016 0.11312 35 A9 0.05999 -0.01287 -0.00009 0.11674 36 A10 -0.00782 -0.01374 -0.00014 0.12570 37 A11 0.00022 -0.02073 -0.00013 0.13974 38 A12 0.08461 -0.00110 0.00007 0.16438 39 A13 -0.01923 -0.00391 -0.00005 0.16631 40 A14 0.00255 0.02090 0.00034 0.24197 41 A15 0.01775 -0.01663 -0.00016 0.28920 42 A16 -0.02142 0.01059 0.00016 0.29823 43 A17 0.00799 0.02385 0.00015 0.31448 44 A18 0.01815 -0.03242 0.00020 0.31721 45 A19 0.00558 -0.01504 0.00009 0.31776 46 A20 -0.00094 0.00536 0.00040 0.33046 47 A21 -0.02722 0.00974 -0.00006 0.33930 48 A22 0.00416 0.00519 0.00022 0.35035 49 A23 0.00956 0.01036 -0.00016 0.35199 50 A24 0.01108 -0.01614 -0.00001 0.35494 51 A25 -0.05467 0.05630 0.00011 0.36107 52 A26 -0.02006 -0.00473 0.00039 0.37196 53 A27 0.00792 -0.02004 -0.00002 0.38156 54 A28 -0.00311 0.01403 -0.00028 0.39218 55 A29 0.00166 0.00148 -0.00021 0.39710 56 A30 0.01356 0.00845 -0.00073 0.40085 57 A31 0.00144 0.00086 -0.00028 0.42486 58 A32 0.00460 -0.01227 -0.00093 0.49580 59 A33 -0.02480 -0.00537 -0.00018 0.53930 60 A34 0.02019 0.01765 0.00005 0.61535 61 A35 -0.01813 -0.03262 0.00078 0.66894 62 A36 0.04686 0.02723 0.00003 1.16485 63 A37 0.13036 -0.03205 0.00007 1.18124 64 A38 -0.01344 0.00057 0.000001000.00000 65 A39 -0.00398 -0.00829 0.000001000.00000 66 A40 -0.00437 0.01275 0.000001000.00000 67 A41 -0.00448 -0.04421 0.000001000.00000 68 A42 -0.00372 -0.07419 0.000001000.00000 69 A43 0.08049 -0.09484 0.000001000.00000 70 A44 -0.00706 0.04226 0.000001000.00000 71 A45 -0.04952 0.08493 0.000001000.00000 72 A46 -0.00527 0.04418 0.000001000.00000 73 A47 0.00583 -0.01488 0.000001000.00000 74 A48 -0.01519 0.01824 0.000001000.00000 75 A49 0.00936 -0.00336 0.000001000.00000 76 A50 0.01174 -0.00940 0.000001000.00000 77 A51 -0.16073 0.05874 0.000001000.00000 78 D1 0.02613 0.09135 0.000001000.00000 79 D2 0.05843 0.10107 0.000001000.00000 80 D3 0.09455 -0.11846 0.000001000.00000 81 D4 0.12685 -0.10874 0.000001000.00000 82 D5 0.06336 -0.01283 0.000001000.00000 83 D6 0.09566 -0.00311 0.000001000.00000 84 D7 -0.11514 0.11850 0.000001000.00000 85 D8 -0.12032 0.10229 0.000001000.00000 86 D9 -0.11590 0.09960 0.000001000.00000 87 D10 -0.04934 -0.08224 0.000001000.00000 88 D11 -0.05452 -0.09844 0.000001000.00000 89 D12 -0.05009 -0.10114 0.000001000.00000 90 D13 -0.10842 0.00725 0.000001000.00000 91 D14 -0.11360 -0.00895 0.000001000.00000 92 D15 -0.10918 -0.01165 0.000001000.00000 93 D16 -0.00728 0.01577 0.000001000.00000 94 D17 -0.01910 0.00846 0.000001000.00000 95 D18 0.00441 -0.00416 0.000001000.00000 96 D19 -0.01928 0.01691 0.000001000.00000 97 D20 -0.03110 0.00960 0.000001000.00000 98 D21 -0.00759 -0.00302 0.000001000.00000 99 D22 -0.01041 0.00873 0.000001000.00000 100 D23 -0.02223 0.00142 0.000001000.00000 101 D24 0.00128 -0.01120 0.000001000.00000 102 D25 0.02981 0.02541 0.000001000.00000 103 D26 0.01442 0.02139 0.000001000.00000 104 D27 -0.14729 0.06849 0.000001000.00000 105 D28 -0.16268 0.06448 0.000001000.00000 106 D29 -0.00444 0.05670 0.000001000.00000 107 D30 -0.01983 0.05268 0.000001000.00000 108 D31 0.11285 -0.05257 0.000001000.00000 109 D32 0.12003 -0.05116 0.000001000.00000 110 D33 0.11602 -0.06158 0.000001000.00000 111 D34 -0.05753 -0.00941 0.000001000.00000 112 D35 -0.05035 -0.00800 0.000001000.00000 113 D36 -0.05436 -0.01842 0.000001000.00000 114 D37 -0.01528 -0.03508 0.000001000.00000 115 D38 -0.00811 -0.03367 0.000001000.00000 116 D39 -0.01211 -0.04409 0.000001000.00000 117 D40 0.00078 0.00936 0.000001000.00000 118 D41 -0.00165 0.01009 0.000001000.00000 119 D42 -0.01743 0.01673 0.000001000.00000 120 D43 -0.00215 0.00048 0.000001000.00000 121 D44 -0.00458 0.00120 0.000001000.00000 122 D45 -0.02036 0.00784 0.000001000.00000 123 D46 -0.02586 0.01824 0.000001000.00000 124 D47 -0.02829 0.01896 0.000001000.00000 125 D48 -0.04407 0.02560 0.000001000.00000 126 D49 0.03728 0.03408 0.000001000.00000 127 D50 0.00609 0.01862 0.000001000.00000 128 D51 0.05170 0.03987 0.000001000.00000 129 D52 0.02051 0.02441 0.000001000.00000 130 D53 0.09917 -0.00954 0.000001000.00000 131 D54 0.09537 -0.01128 0.000001000.00000 132 D55 0.07512 -0.00042 0.000001000.00000 133 D56 0.01383 -0.04382 0.000001000.00000 134 D57 0.01608 -0.01559 0.000001000.00000 135 D58 0.00602 -0.02205 0.000001000.00000 136 D59 0.01915 -0.03941 0.000001000.00000 137 D60 0.02139 -0.01118 0.000001000.00000 138 D61 0.01134 -0.01764 0.000001000.00000 139 D62 0.00255 -0.04226 0.000001000.00000 140 D63 0.00480 -0.01403 0.000001000.00000 141 D64 -0.00525 -0.02049 0.000001000.00000 142 D65 0.02442 -0.02351 0.000001000.00000 143 D66 0.02410 -0.00735 0.000001000.00000 144 D67 -0.01546 -0.02392 0.000001000.00000 145 D68 0.16973 -0.06759 0.000001000.00000 146 D69 0.02101 -0.00239 0.000001000.00000 147 D70 -0.01854 -0.01895 0.000001000.00000 148 D71 0.16665 -0.06263 0.000001000.00000 149 D72 0.00812 -0.01780 0.000001000.00000 150 D73 0.01052 -0.02152 0.000001000.00000 151 D74 0.00977 -0.00776 0.000001000.00000 152 D75 0.01954 0.07526 0.000001000.00000 153 D76 0.08095 -0.11500 0.000001000.00000 154 D77 0.00568 -0.03183 0.000001000.00000 155 D78 0.01544 0.05118 0.000001000.00000 156 D79 0.07685 -0.13908 0.000001000.00000 157 D80 -0.18944 0.01231 0.000001000.00000 158 D81 -0.17968 0.09532 0.000001000.00000 159 D82 -0.11827 -0.09494 0.000001000.00000 160 D83 -0.04075 0.04563 0.000001000.00000 161 D84 0.18099 -0.00527 0.000001000.00000 162 D85 -0.00023 -0.00118 0.000001000.00000 163 D86 -0.00340 0.00150 0.000001000.00000 164 D87 -0.00959 -0.06392 0.000001000.00000 165 D88 -0.01276 -0.06123 0.000001000.00000 166 D89 -0.09118 0.13612 0.000001000.00000 167 D90 -0.09435 0.13881 0.000001000.00000 168 D91 -0.00002 0.05353 0.000001000.00000 169 D92 0.00260 0.05132 0.000001000.00000 RFO step: Lambda0=2.139062429D-06 Lambda=-7.36144794D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03882014 RMS(Int)= 0.00406646 Iteration 2 RMS(Cart)= 0.00588323 RMS(Int)= 0.00024316 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00024298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66728 0.00042 0.00000 -0.00440 -0.00416 2.66312 R2 2.10668 0.00006 0.00000 -0.00471 -0.00471 2.10197 R3 2.84843 0.00003 0.00000 -0.00461 -0.00473 2.84370 R4 3.41357 0.00092 0.00000 0.07443 0.07470 3.48827 R5 2.58482 0.00101 0.00000 0.00608 0.00615 2.59097 R6 2.08354 -0.00005 0.00000 -0.00052 -0.00052 2.08303 R7 2.79204 0.00031 0.00000 0.00232 0.00219 2.79423 R8 5.33673 -0.00333 0.00000 -0.26047 -0.26116 5.07558 R9 2.65993 -0.00081 0.00000 -0.00433 -0.00404 2.65589 R10 2.08143 0.00000 0.00000 -0.00049 -0.00049 2.08093 R11 2.07894 -0.00001 0.00000 -0.00063 -0.00063 2.07831 R12 2.12695 0.00020 0.00000 0.00033 0.00001 2.12696 R13 2.13239 0.00000 0.00000 -0.00082 -0.00082 2.13156 R14 2.87222 -0.00023 0.00000 0.00009 0.00029 2.87252 R15 6.75253 -0.00115 0.00000 -0.07195 -0.07145 6.68108 R16 2.12576 -0.00001 0.00000 -0.00019 -0.00019 2.12558 R17 2.12440 0.00004 0.00000 0.00007 0.00007 2.12447 R18 2.75337 0.00033 0.00000 0.00711 0.00703 2.76039 R19 2.69716 0.00005 0.00000 -0.00476 -0.00482 2.69234 R20 2.30984 -0.00001 0.00000 -0.00052 -0.00052 2.30932 R21 2.67708 0.00068 0.00000 -0.00265 -0.00302 2.67406 R22 2.04960 0.00031 0.00000 0.00112 0.00082 2.05042 R23 2.86680 -0.00005 0.00000 -0.00637 -0.00627 2.86053 R24 2.09067 0.00002 0.00000 -0.00392 -0.00392 2.08675 R25 2.63267 0.00021 0.00000 0.00431 0.00436 2.63703 R26 2.30708 0.00001 0.00000 -0.00045 -0.00045 2.30663 A1 2.03525 0.00003 0.00000 0.00964 0.00954 2.04479 A2 2.05325 0.00018 0.00000 0.00644 0.00565 2.05890 A3 1.74821 -0.00012 0.00000 -0.01932 -0.01902 1.72919 A4 1.95044 0.00005 0.00000 0.00914 0.00921 1.95965 A5 1.75071 0.00017 0.00000 0.00584 0.00571 1.75642 A6 1.87644 -0.00041 0.00000 -0.02095 -0.02087 1.85557 A7 2.10645 0.00000 0.00000 -0.00131 -0.00082 2.10563 A8 2.13999 0.00004 0.00000 -0.00169 -0.00285 2.13715 A9 1.40518 0.00056 0.00000 0.03499 0.03542 1.44060 A10 2.02909 -0.00008 0.00000 0.00016 0.00056 2.02964 A11 1.91660 -0.00067 0.00000 -0.04823 -0.04845 1.86815 A12 1.52115 0.00031 0.00000 0.03070 0.03068 1.55184 A13 2.09172 -0.00015 0.00000 -0.00449 -0.00437 2.08735 A14 2.10886 0.00008 0.00000 -0.00044 -0.00055 2.10831 A15 2.07944 0.00006 0.00000 0.00377 0.00365 2.08309 A16 2.07673 -0.00005 0.00000 -0.00733 -0.00699 2.06974 A17 2.09869 0.00006 0.00000 0.00310 0.00289 2.10159 A18 2.09431 -0.00001 0.00000 0.00268 0.00250 2.09682 A19 1.91527 0.00000 0.00000 0.00040 0.00002 1.91529 A20 1.86976 0.00017 0.00000 0.00351 0.00340 1.87316 A21 2.00310 -0.00020 0.00000 -0.00565 -0.00510 1.99799 A22 1.84728 -0.00001 0.00000 0.00093 0.00123 1.84851 A23 1.91759 0.00011 0.00000 0.00059 0.00043 1.91802 A24 1.90382 -0.00006 0.00000 0.00079 0.00059 1.90441 A25 1.33810 -0.00003 0.00000 -0.00977 -0.01036 1.32774 A26 2.00986 0.00000 0.00000 -0.00729 -0.00722 2.00264 A27 1.87282 -0.00001 0.00000 0.00116 0.00122 1.87404 A28 1.91776 -0.00003 0.00000 0.00229 0.00219 1.91995 A29 1.90818 -0.00002 0.00000 0.00461 0.00446 1.91264 A30 1.89613 0.00004 0.00000 0.00067 0.00078 1.89691 A31 1.85270 0.00003 0.00000 -0.00097 -0.00096 1.85174 A32 1.89904 -0.00005 0.00000 0.00074 0.00057 1.89961 A33 2.38353 -0.00003 0.00000 -0.00404 -0.00396 2.37957 A34 2.00062 0.00008 0.00000 0.00330 0.00338 2.00400 A35 1.84421 -0.00023 0.00000 -0.02657 -0.02636 1.81784 A36 1.74939 0.00030 0.00000 0.03408 0.03367 1.78307 A37 1.27648 0.00010 0.00000 0.01409 0.01411 1.29059 A38 1.89916 -0.00014 0.00000 -0.00391 -0.00355 1.89561 A39 2.15204 0.00008 0.00000 -0.00228 -0.00220 2.14984 A40 2.22509 0.00004 0.00000 0.00317 0.00241 2.22750 A41 1.92933 -0.00018 0.00000 -0.01014 -0.01030 1.91903 A42 1.81301 -0.00002 0.00000 -0.01055 -0.01025 1.80275 A43 1.73547 -0.00008 0.00000 -0.01204 -0.01202 1.72346 A44 1.82844 0.00004 0.00000 0.00502 0.00477 1.83321 A45 2.11576 0.00010 0.00000 0.01121 0.01114 2.12690 A46 2.01844 0.00010 0.00000 0.01026 0.00999 2.02843 A47 1.91014 -0.00003 0.00000 -0.00134 -0.00124 1.90890 A48 2.32102 0.00007 0.00000 0.00461 0.00456 2.32558 A49 2.05203 -0.00003 0.00000 -0.00327 -0.00332 2.04871 A50 1.88205 0.00019 0.00000 0.00022 0.00015 1.88220 A51 1.00398 -0.00056 0.00000 -0.04267 -0.04267 0.96131 D1 2.98874 0.00051 0.00000 0.05258 0.05254 3.04128 D2 -0.32834 0.00044 0.00000 0.04278 0.04280 -0.28554 D3 0.59917 0.00015 0.00000 0.01600 0.01592 0.61509 D4 -2.71791 0.00008 0.00000 0.00620 0.00618 -2.71173 D5 -1.42611 0.00066 0.00000 0.05152 0.05131 -1.37480 D6 1.54000 0.00059 0.00000 0.04171 0.04157 1.58157 D7 -0.52216 -0.00029 0.00000 -0.02494 -0.02484 -0.54700 D8 1.60648 -0.00032 0.00000 -0.02295 -0.02296 1.58352 D9 -2.66972 -0.00031 0.00000 -0.02228 -0.02230 -2.69202 D10 -2.94616 -0.00062 0.00000 -0.06010 -0.05999 -3.00614 D11 -0.81751 -0.00065 0.00000 -0.05812 -0.05811 -0.87562 D12 1.18947 -0.00064 0.00000 -0.05745 -0.05745 1.13202 D13 1.43212 -0.00062 0.00000 -0.06015 -0.05981 1.37231 D14 -2.72242 -0.00066 0.00000 -0.05816 -0.05793 -2.78035 D15 -0.71543 -0.00065 0.00000 -0.05750 -0.05727 -0.77271 D16 1.13064 -0.00016 0.00000 -0.01376 -0.01356 1.11707 D17 3.08352 -0.00020 0.00000 -0.01754 -0.01737 3.06615 D18 -1.11330 -0.00013 0.00000 -0.01448 -0.01433 -1.12764 D19 -3.06374 -0.00010 0.00000 -0.00772 -0.00763 -3.07137 D20 -1.11085 -0.00014 0.00000 -0.01150 -0.01144 -1.12229 D21 0.97551 -0.00007 0.00000 -0.00845 -0.00840 0.96711 D22 -1.02352 -0.00012 0.00000 -0.00259 -0.00252 -1.02604 D23 0.92937 -0.00016 0.00000 -0.00637 -0.00633 0.92303 D24 3.01572 -0.00009 0.00000 -0.00332 -0.00329 3.01243 D25 2.95970 -0.00015 0.00000 -0.01784 -0.01782 2.94188 D26 -0.09566 -0.00001 0.00000 -0.00231 -0.00232 -0.09798 D27 -0.31957 -0.00043 0.00000 -0.04327 -0.04315 -0.36272 D28 2.90826 -0.00029 0.00000 -0.02774 -0.02765 2.88060 D29 1.08377 0.00032 0.00000 0.01833 0.01819 1.10196 D30 -1.97159 0.00046 0.00000 0.03386 0.03369 -1.93790 D31 2.52674 0.00028 0.00000 0.02898 0.02874 2.55547 D32 -1.75875 0.00036 0.00000 0.03216 0.03202 -1.72673 D33 0.35766 0.00027 0.00000 0.03210 0.03195 0.38961 D34 -0.74684 0.00001 0.00000 0.00450 0.00435 -0.74249 D35 1.25086 0.00009 0.00000 0.00768 0.00763 1.25849 D36 -2.91592 0.00001 0.00000 0.00762 0.00757 -2.90835 D37 1.18570 -0.00060 0.00000 -0.03402 -0.03432 1.15138 D38 -3.09979 -0.00051 0.00000 -0.03085 -0.03104 -3.13083 D39 -0.98338 -0.00060 0.00000 -0.03091 -0.03110 -1.01448 D40 -2.97581 0.00021 0.00000 0.00455 0.00421 -2.97160 D41 -1.00333 0.00010 0.00000 0.00493 0.00428 -0.99905 D42 1.20039 0.00007 0.00000 -0.00004 -0.00025 1.20015 D43 1.22469 0.00003 0.00000 -0.00472 -0.00464 1.22005 D44 -3.08601 -0.00008 0.00000 -0.00434 -0.00457 -3.09059 D45 -0.88229 -0.00010 0.00000 -0.00931 -0.00909 -0.89139 D46 -0.81616 0.00008 0.00000 -0.01038 -0.00979 -0.82595 D47 1.15632 -0.00003 0.00000 -0.01000 -0.00972 1.14660 D48 -2.92314 -0.00006 0.00000 -0.01497 -0.01424 -2.93738 D49 -0.17796 0.00025 0.00000 0.02006 0.02005 -0.15791 D50 3.13867 0.00031 0.00000 0.02980 0.02972 -3.11480 D51 2.87885 0.00011 0.00000 0.00459 0.00458 2.88343 D52 -0.08771 0.00017 0.00000 0.01433 0.01425 -0.07346 D53 -0.71703 0.00081 0.00000 0.05492 0.05472 -0.66231 D54 -2.72908 0.00061 0.00000 0.05013 0.05009 -2.67900 D55 1.50095 0.00063 0.00000 0.04838 0.04849 1.54944 D56 0.06334 0.00005 0.00000 -0.00005 -0.00010 0.06324 D57 -2.04613 0.00008 0.00000 -0.00003 -0.00007 -2.04620 D58 2.22237 0.00004 0.00000 -0.00174 -0.00177 2.22060 D59 -2.10452 0.00010 0.00000 0.00317 0.00335 -2.10117 D60 2.06920 0.00013 0.00000 0.00320 0.00338 2.07258 D61 0.05451 0.00010 0.00000 0.00148 0.00167 0.05619 D62 2.16101 0.00009 0.00000 0.00127 0.00130 2.16231 D63 0.05154 0.00012 0.00000 0.00130 0.00133 0.05287 D64 -1.96315 0.00008 0.00000 -0.00042 -0.00038 -1.96352 D65 -1.69450 -0.00022 0.00000 -0.01981 -0.01923 -1.71372 D66 1.95124 0.00010 0.00000 0.01968 0.01943 1.97067 D67 0.08573 -0.00008 0.00000 -0.00550 -0.00547 0.08026 D68 -2.93832 0.00009 0.00000 0.01992 0.01981 -2.91851 D69 -1.19287 0.00016 0.00000 0.01982 0.01965 -1.17322 D70 -3.05838 -0.00002 0.00000 -0.00536 -0.00525 -3.06362 D71 0.20076 0.00015 0.00000 0.02006 0.02003 0.22079 D72 -0.02756 0.00002 0.00000 0.00181 0.00176 -0.02580 D73 3.11594 -0.00002 0.00000 0.00171 0.00160 3.11754 D74 -0.08963 0.00016 0.00000 0.00819 0.00832 -0.08132 D75 -2.03258 0.00025 0.00000 0.02214 0.02210 -2.01048 D76 1.92773 -0.00004 0.00000 -0.00898 -0.00909 1.91864 D77 1.84020 0.00000 0.00000 -0.00769 -0.00749 1.83271 D78 -0.10274 0.00008 0.00000 0.00627 0.00629 -0.09645 D79 -2.42562 -0.00021 0.00000 -0.02486 -0.02489 -2.45051 D80 -1.42523 -0.00018 0.00000 -0.03498 -0.03464 -1.45987 D81 2.91501 -0.00009 0.00000 -0.02102 -0.02086 2.89415 D82 0.59213 -0.00038 0.00000 -0.05215 -0.05204 0.54009 D83 -1.24302 0.00044 0.00000 0.02965 0.02989 -1.21313 D84 2.03893 0.00065 0.00000 0.06059 0.06068 2.09961 D85 -1.93707 0.00013 0.00000 0.00850 0.00854 -1.92853 D86 1.20437 0.00012 0.00000 0.00771 0.00777 1.21214 D87 0.08808 -0.00007 0.00000 -0.00510 -0.00519 0.08289 D88 -3.05366 -0.00007 0.00000 -0.00589 -0.00596 -3.05962 D89 2.46439 0.00020 0.00000 0.02466 0.02471 2.48911 D90 -0.67735 0.00019 0.00000 0.02388 0.02394 -0.65341 D91 -0.03705 0.00002 0.00000 0.00219 0.00226 -0.03479 D92 3.10467 0.00003 0.00000 0.00283 0.00289 3.10756 Item Value Threshold Converged? Maximum Force 0.003327 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.243977 0.001800 NO RMS Displacement 0.043303 0.001200 NO Predicted change in Energy=-2.228660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092479 -1.350007 -0.001292 2 6 0 -1.493657 1.378986 0.174973 3 6 0 -2.208159 0.662672 -0.750367 4 6 0 -2.088621 -0.737180 -0.787527 5 1 0 -1.081538 -2.461878 0.028235 6 1 0 -1.424464 2.476821 0.104176 7 1 0 -2.799814 1.174644 -1.525243 8 1 0 -2.638106 -1.318472 -1.542322 9 6 0 -0.956034 0.767112 1.409055 10 1 0 0.019891 1.256828 1.682153 11 1 0 -1.670985 1.014588 2.245672 12 6 0 -0.776071 -0.740582 1.337729 13 1 0 -1.440892 -1.236050 2.097805 14 1 0 0.278576 -0.991885 1.635114 15 6 0 1.753741 0.712382 -0.350958 16 6 0 0.597443 0.369984 -1.175272 17 6 0 0.370541 -1.023400 -1.078458 18 6 0 1.529332 -1.554146 -0.261829 19 8 0 2.314004 -0.486683 0.176473 20 1 0 0.117893 1.074114 -1.847236 21 1 0 0.073072 -1.627741 -1.953488 22 8 0 2.332028 1.737178 -0.021175 23 8 0 1.878420 -2.677873 0.062635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.763949 0.000000 3 C 2.420069 1.371084 0.000000 4 C 1.409262 2.399697 1.405438 0.000000 5 H 1.112317 3.865697 3.411497 2.157374 0.000000 6 H 3.842649 1.102290 2.153035 3.400889 4.951174 7 H 3.407533 2.153725 1.101182 2.169123 4.311619 8 H 2.182827 3.396343 2.176460 1.099796 2.489363 9 C 2.547525 1.478643 2.498365 2.893202 3.514085 10 H 3.296504 2.139472 3.351773 3.810670 4.216321 11 H 3.312827 2.109983 3.064090 3.527521 4.165368 12 C 1.504822 2.521805 2.894848 2.497901 2.184250 13 H 2.130865 3.246303 3.507981 2.998927 2.432059 14 H 2.164686 3.300584 3.822556 3.396717 2.567655 15 C 3.532235 3.356570 3.982293 4.129839 4.273000 16 C 2.681872 2.685879 2.852651 2.931058 3.505261 17 C 1.845911 3.289040 3.098416 2.492798 2.324333 18 C 2.642620 4.234680 4.372847 3.746114 2.779345 19 O 3.518672 4.240166 4.757102 4.513884 3.931041 20 H 3.278547 2.603722 2.604405 3.045073 4.178429 21 H 2.290571 4.003173 3.449276 2.612562 2.440519 22 O 4.610678 3.847421 4.722244 5.123659 5.411742 23 O 3.254774 5.276516 5.340444 4.497385 2.968028 6 7 8 9 10 6 H 0.000000 7 H 2.498451 0.000000 8 H 4.311396 2.498413 0.000000 9 C 2.201191 3.489370 3.986183 0.000000 10 H 2.462632 4.271402 4.908600 1.125537 0.000000 11 H 2.604785 3.939501 4.552735 1.127975 1.798693 12 C 3.506244 3.995026 3.477906 1.520070 2.177574 13 H 4.214290 4.559012 3.832837 2.173044 2.919091 14 H 4.156446 4.915098 4.325482 2.160888 2.264032 15 C 3.663521 4.725198 4.983176 3.231644 2.726939 16 C 3.188081 3.508748 3.668023 3.041340 3.047119 17 C 4.107581 3.883576 3.058463 3.339679 3.597689 18 C 5.010745 5.271053 4.366090 3.789080 3.736181 19 O 4.771136 5.639768 5.307498 3.712737 3.251132 20 H 2.855602 2.937141 3.662373 3.442528 3.535473 21 H 4.829496 4.036115 2.759564 4.254535 4.641276 22 O 3.830669 5.377217 6.029355 3.714558 2.911708 23 O 6.122225 6.264911 4.982255 4.659924 4.643149 11 12 13 14 15 11 H 0.000000 12 C 2.169298 0.000000 13 H 2.267196 1.124807 0.000000 14 H 2.863478 1.124221 1.797295 0.000000 15 C 4.308430 3.370863 4.471969 3.004184 0.000000 16 C 4.155014 3.071657 4.176984 3.139210 1.460738 17 C 4.401258 2.689362 3.662671 2.715313 2.335688 18 C 4.809156 2.921533 3.806742 2.340709 2.279353 19 O 4.734505 3.310823 4.283960 2.554571 1.424723 20 H 4.467160 3.773101 4.830116 4.052275 2.246263 21 H 5.258952 3.512862 4.342635 3.650288 3.296805 22 O 4.656699 4.200738 5.250247 3.795754 1.222039 23 O 5.567602 3.524951 4.151940 2.806197 3.417664 16 17 18 19 20 16 C 0.000000 17 C 1.415054 0.000000 18 C 2.324881 1.513727 0.000000 19 O 2.346844 2.374861 1.395455 0.000000 20 H 1.085036 2.248203 3.378376 3.369628 0.000000 21 H 2.207145 1.104261 2.233342 3.295531 2.704315 22 O 2.491976 3.547685 3.396329 2.232700 2.945598 23 O 3.530262 2.512583 1.220615 2.236963 4.563383 21 22 23 21 H 0.000000 22 O 4.489921 0.000000 23 O 2.902896 4.439083 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 -0.933064 -1.401035 0.126707 2 6 0 -2.013624 1.142919 0.136691 3 6 0 -2.505734 0.217507 -0.747229 4 6 0 -2.035941 -1.106231 -0.699593 5 1 0 -0.642351 -2.470356 0.223085 6 1 0 -2.222457 2.216622 0.000336 7 1 0 -3.192070 0.517973 -1.554239 8 1 0 -2.405867 -1.849747 -1.420627 9 6 0 -1.363397 0.758463 1.407825 10 1 0 -0.548308 1.494062 1.655535 11 1 0 -2.134030 0.864117 2.224704 12 6 0 -0.807249 -0.656069 1.428124 13 1 0 -1.340307 -1.259572 2.213505 14 1 0 0.270600 -0.614783 1.744999 15 6 0 1.306595 1.291405 -0.333048 16 6 0 0.290696 0.620995 -1.140670 17 6 0 0.421064 -0.776579 -0.961310 18 6 0 1.659966 -0.949200 -0.108847 19 8 0 2.140914 0.305339 0.268135 20 1 0 -0.337735 1.141284 -1.855986 21 1 0 0.303132 -1.485397 -1.799797 22 8 0 1.600798 2.446300 -0.062785 23 8 0 2.274977 -1.927545 0.284223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383423 0.8221916 0.6438068 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0844788699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.001347 -0.006076 0.004992 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.391047464645E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.87D-01 Max=7.41D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.43D-02 Max=7.90D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.60D-02 Max=1.74D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.82D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.62D-04 Max=8.23D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.27D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.96D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=5.62D-06 Max=8.17D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=1.25D-06 Max=1.41D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.57D-07 Max=2.43D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.67D-08 Max=2.63D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=6.33D-09 Max=4.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 116.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001945841 -0.001426255 0.001994138 2 6 0.005937154 -0.002248553 -0.003048589 3 6 -0.001797786 -0.001554869 -0.000458879 4 6 -0.000501451 0.001481090 -0.000251868 5 1 0.001555830 -0.000098657 -0.001015272 6 1 0.000595996 -0.000103760 -0.000201331 7 1 -0.000134102 -0.000019024 0.000082393 8 1 -0.000302132 -0.000135764 0.000339355 9 6 -0.000206707 -0.000065378 0.000825131 10 1 0.000652426 -0.000151803 -0.001226580 11 1 -0.000017655 0.000239406 -0.000080598 12 6 0.000359067 0.000162707 0.000275389 13 1 -0.000823735 0.000761517 -0.000234956 14 1 -0.000319356 -0.000912540 0.000509216 15 6 0.000517294 0.000044951 0.000197313 16 6 -0.006156864 0.003914589 0.004075212 17 6 0.002844973 -0.000032322 -0.001939862 18 6 -0.000386066 -0.000038334 0.000239995 19 8 0.000001981 0.000140294 0.000017134 20 1 0.000965002 0.000236281 -0.000600402 21 1 -0.000808352 -0.000257811 0.000412137 22 8 -0.000195169 0.000075644 0.000214061 23 8 0.000165491 -0.000011409 -0.000123135 ------------------------------------------------------------------- Cartesian Forces: Max 0.006156864 RMS 0.001532119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004491221 RMS 0.000535395 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06291 -0.00444 0.00070 0.00194 0.00623 Eigenvalues --- 0.00802 0.01007 0.01085 0.01172 0.01592 Eigenvalues --- 0.01801 0.02258 0.02341 0.02578 0.02829 Eigenvalues --- 0.03139 0.03333 0.03380 0.03531 0.03721 Eigenvalues --- 0.03904 0.04252 0.04434 0.04750 0.04878 Eigenvalues --- 0.05758 0.06370 0.07018 0.07689 0.08300 Eigenvalues --- 0.08711 0.09597 0.11033 0.11275 0.11663 Eigenvalues --- 0.12506 0.14017 0.16392 0.16637 0.24273 Eigenvalues --- 0.28790 0.29859 0.31474 0.31734 0.31967 Eigenvalues --- 0.32800 0.34157 0.35047 0.35198 0.35742 Eigenvalues --- 0.36154 0.37137 0.38219 0.39090 0.39561 Eigenvalues --- 0.40017 0.42354 0.49584 0.53922 0.61198 Eigenvalues --- 0.66936 1.16711 1.182401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 R1 R21 D79 1 0.72333 0.34143 -0.13583 -0.13164 -0.12879 D90 D89 D3 D7 D76 1 0.12807 0.12521 -0.11814 0.11735 -0.10760 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04290 -0.13583 -0.00088 -0.06291 2 R2 -0.00708 -0.01899 -0.00627 -0.00444 3 R3 0.03231 -0.03758 -0.00141 0.00070 4 R4 -0.24396 0.72333 -0.00060 0.00194 5 R5 0.05947 -0.07070 -0.00070 0.00623 6 R6 -0.00337 -0.00037 0.00000 0.00802 7 R7 0.02139 0.00927 -0.00013 0.01007 8 R8 -0.58503 0.34143 0.00048 0.01085 9 R9 -0.03317 0.09608 0.00006 0.01172 10 R10 -0.00546 -0.00296 -0.00005 0.01592 11 R11 -0.00495 0.00114 0.00009 0.01801 12 R12 0.00592 -0.00306 -0.00001 0.02258 13 R13 -0.01295 -0.00243 -0.00010 0.02341 14 R14 0.01500 0.00433 0.00000 0.02578 15 R15 0.14637 0.04223 -0.00006 0.02829 16 R16 -0.01148 0.00308 -0.00008 0.03139 17 R17 -0.01069 0.00053 0.00005 0.03333 18 R18 0.02239 0.04403 0.00004 0.03380 19 R19 -0.01365 -0.01136 0.00005 0.03531 20 R20 -0.00905 -0.00901 -0.00006 0.03721 21 R21 0.05787 -0.13164 0.00003 0.03904 22 R22 0.00838 0.00502 0.00021 0.04252 23 R23 0.00520 -0.02086 -0.00004 0.04434 24 R24 -0.00317 -0.02499 0.00000 0.04750 25 R25 -0.00126 0.01462 -0.00003 0.04878 26 R26 -0.00853 -0.00351 -0.00009 0.05758 27 A1 -0.02162 0.03543 0.00019 0.06370 28 A2 -0.00927 0.06098 0.00012 0.07018 29 A3 -0.00306 -0.07501 0.00010 0.07689 30 A4 -0.01966 0.03310 0.00034 0.08300 31 A5 0.04390 -0.04789 0.00008 0.08711 32 A6 0.03464 -0.06781 0.00026 0.09597 33 A7 -0.01477 0.01316 0.00001 0.11033 34 A8 -0.00263 0.00555 -0.00016 0.11275 35 A9 0.06121 -0.01255 -0.00008 0.11663 36 A10 -0.00720 -0.01204 -0.00015 0.12506 37 A11 0.00922 -0.02156 -0.00009 0.14017 38 A12 0.08268 -0.00644 0.00009 0.16392 39 A13 -0.01994 -0.00105 -0.00005 0.16637 40 A14 0.00308 0.02072 0.00051 0.24273 41 A15 0.01853 -0.01905 0.00020 0.28790 42 A16 -0.02011 0.01361 0.00016 0.29859 43 A17 0.00752 0.02246 0.00017 0.31474 44 A18 0.01844 -0.03374 0.00016 0.31734 45 A19 0.00382 -0.01465 0.00027 0.31967 46 A20 -0.00102 0.00199 0.00035 0.32800 47 A21 -0.02553 0.01247 -0.00002 0.34157 48 A22 0.00457 0.00489 0.00039 0.35047 49 A23 0.00950 0.01266 -0.00015 0.35198 50 A24 0.01072 -0.01827 -0.00003 0.35742 51 A25 -0.05383 0.05783 0.00013 0.36154 52 A26 -0.02080 -0.00094 0.00050 0.37137 53 A27 0.00832 -0.02106 -0.00008 0.38219 54 A28 -0.00337 0.01241 -0.00036 0.39090 55 A29 0.00160 -0.00127 -0.00016 0.39561 56 A30 0.01408 0.00851 -0.00103 0.40017 57 A31 0.00161 0.00226 -0.00040 0.42354 58 A32 0.00327 -0.01278 -0.00113 0.49584 59 A33 -0.02549 -0.00342 -0.00023 0.53922 60 A34 0.02221 0.01621 0.00007 0.61198 61 A35 -0.00968 -0.02959 0.00105 0.66936 62 A36 0.04198 0.02446 0.00006 1.16711 63 A37 0.13549 -0.03635 0.00011 1.18240 64 A38 -0.01207 0.00308 0.000001000.00000 65 A39 -0.00563 -0.00822 0.000001000.00000 66 A40 -0.01023 0.01183 0.000001000.00000 67 A41 -0.00197 -0.04527 0.000001000.00000 68 A42 0.00322 -0.06634 0.000001000.00000 69 A43 0.08097 -0.08417 0.000001000.00000 70 A44 -0.00837 0.04036 0.000001000.00000 71 A45 -0.05086 0.07595 0.000001000.00000 72 A46 -0.00792 0.03534 0.000001000.00000 73 A47 0.00562 -0.01449 0.000001000.00000 74 A48 -0.01700 0.01585 0.000001000.00000 75 A49 0.01138 -0.00135 0.000001000.00000 76 A50 0.01315 -0.01067 0.000001000.00000 77 A51 -0.15747 0.06312 0.000001000.00000 78 D1 0.01837 0.07583 0.000001000.00000 79 D2 0.05598 0.08638 0.000001000.00000 80 D3 0.09684 -0.11814 0.000001000.00000 81 D4 0.13445 -0.10758 0.000001000.00000 82 D5 0.06092 -0.01261 0.000001000.00000 83 D6 0.09853 -0.00205 0.000001000.00000 84 D7 -0.11521 0.11735 0.000001000.00000 85 D8 -0.12069 0.09952 0.000001000.00000 86 D9 -0.11596 0.09705 0.000001000.00000 87 D10 -0.03935 -0.06781 0.000001000.00000 88 D11 -0.04483 -0.08564 0.000001000.00000 89 D12 -0.04010 -0.08810 0.000001000.00000 90 D13 -0.10043 0.00962 0.000001000.00000 91 D14 -0.10591 -0.00821 0.000001000.00000 92 D15 -0.10117 -0.01067 0.000001000.00000 93 D16 -0.00797 0.01411 0.000001000.00000 94 D17 -0.01670 0.00977 0.000001000.00000 95 D18 0.00493 -0.00326 0.000001000.00000 96 D19 -0.01895 0.01440 0.000001000.00000 97 D20 -0.02768 0.01007 0.000001000.00000 98 D21 -0.00605 -0.00296 0.000001000.00000 99 D22 -0.00943 0.00601 0.000001000.00000 100 D23 -0.01816 0.00168 0.000001000.00000 101 D24 0.00347 -0.01135 0.000001000.00000 102 D25 0.03628 0.02533 0.000001000.00000 103 D26 0.01604 0.01940 0.000001000.00000 104 D27 -0.14932 0.07434 0.000001000.00000 105 D28 -0.16956 0.06841 0.000001000.00000 106 D29 -0.00944 0.05729 0.000001000.00000 107 D30 -0.02968 0.05136 0.000001000.00000 108 D31 0.11638 -0.05350 0.000001000.00000 109 D32 0.12315 -0.05410 0.000001000.00000 110 D33 0.11968 -0.06791 0.000001000.00000 111 D34 -0.06235 -0.00435 0.000001000.00000 112 D35 -0.05558 -0.00495 0.000001000.00000 113 D36 -0.05905 -0.01876 0.000001000.00000 114 D37 -0.01048 -0.03366 0.000001000.00000 115 D38 -0.00370 -0.03427 0.000001000.00000 116 D39 -0.00717 -0.04808 0.000001000.00000 117 D40 -0.00255 0.00797 0.000001000.00000 118 D41 -0.00362 0.01016 0.000001000.00000 119 D42 -0.01488 0.01554 0.000001000.00000 120 D43 -0.00435 -0.00177 0.000001000.00000 121 D44 -0.00542 0.00042 0.000001000.00000 122 D45 -0.01669 0.00580 0.000001000.00000 123 D46 -0.02571 0.01603 0.000001000.00000 124 D47 -0.02678 0.01822 0.000001000.00000 125 D48 -0.03804 0.02360 0.000001000.00000 126 D49 0.03604 0.03030 0.000001000.00000 127 D50 -0.00029 0.01365 0.000001000.00000 128 D51 0.05512 0.03846 0.000001000.00000 129 D52 0.01879 0.02181 0.000001000.00000 130 D53 0.09084 -0.01590 0.000001000.00000 131 D54 0.08773 -0.01370 0.000001000.00000 132 D55 0.06766 -0.00135 0.000001000.00000 133 D56 0.01103 -0.03858 0.000001000.00000 134 D57 0.01337 -0.00961 0.000001000.00000 135 D58 0.00275 -0.01635 0.000001000.00000 136 D59 0.01741 -0.03846 0.000001000.00000 137 D60 0.01975 -0.00949 0.000001000.00000 138 D61 0.00912 -0.01623 0.000001000.00000 139 D62 0.00051 -0.04103 0.000001000.00000 140 D63 0.00285 -0.01206 0.000001000.00000 141 D64 -0.00778 -0.01880 0.000001000.00000 142 D65 0.03752 -0.03083 0.000001000.00000 143 D66 0.02262 -0.00547 0.000001000.00000 144 D67 -0.01562 -0.02108 0.000001000.00000 145 D68 0.17882 -0.06866 0.000001000.00000 146 D69 0.01982 -0.00018 0.000001000.00000 147 D70 -0.01842 -0.01578 0.000001000.00000 148 D71 0.17601 -0.06336 0.000001000.00000 149 D72 0.00817 -0.01820 0.000001000.00000 150 D73 0.01036 -0.02221 0.000001000.00000 151 D74 0.01119 -0.00646 0.000001000.00000 152 D75 0.01243 0.06892 0.000001000.00000 153 D76 0.08498 -0.10760 0.000001000.00000 154 D77 0.01446 -0.02764 0.000001000.00000 155 D78 0.01569 0.04774 0.000001000.00000 156 D79 0.08825 -0.12879 0.000001000.00000 157 D80 -0.19063 0.02050 0.000001000.00000 158 D81 -0.18939 0.09588 0.000001000.00000 159 D82 -0.11684 -0.08065 0.000001000.00000 160 D83 -0.04966 0.04053 0.000001000.00000 161 D84 0.18339 -0.01527 0.000001000.00000 162 D85 -0.00593 0.00073 0.000001000.00000 163 D86 -0.00913 0.00359 0.000001000.00000 164 D87 -0.01004 -0.06076 0.000001000.00000 165 D88 -0.01324 -0.05791 0.000001000.00000 166 D89 -0.10047 0.12521 0.000001000.00000 167 D90 -0.10367 0.12807 0.000001000.00000 168 D91 0.00019 0.05162 0.000001000.00000 169 D92 0.00283 0.04926 0.000001000.00000 RFO step: Lambda0=1.240210545D-05 Lambda=-8.97573822D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03787377 RMS(Int)= 0.00386076 Iteration 2 RMS(Cart)= 0.00556237 RMS(Int)= 0.00028111 Iteration 3 RMS(Cart)= 0.00000925 RMS(Int)= 0.00028098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66312 0.00069 0.00000 -0.00483 -0.00459 2.65853 R2 2.10197 0.00009 0.00000 -0.00483 -0.00483 2.09714 R3 2.84370 0.00006 0.00000 -0.00548 -0.00555 2.83815 R4 3.48827 0.00115 0.00000 0.09321 0.09339 3.58166 R5 2.59097 0.00140 0.00000 0.00804 0.00815 2.59912 R6 2.08303 -0.00005 0.00000 -0.00067 -0.00067 2.08236 R7 2.79423 0.00034 0.00000 0.00289 0.00287 2.79710 R8 5.07558 -0.00449 0.00000 -0.25725 -0.25786 4.81772 R9 2.65589 -0.00106 0.00000 -0.00548 -0.00515 2.65075 R10 2.08093 0.00001 0.00000 -0.00059 -0.00059 2.08034 R11 2.07831 -0.00001 0.00000 -0.00050 -0.00050 2.07781 R12 2.12696 0.00022 0.00000 0.00016 -0.00020 2.12675 R13 2.13156 0.00000 0.00000 -0.00097 -0.00097 2.13060 R14 2.87252 -0.00020 0.00000 0.00019 0.00046 2.87297 R15 6.68108 -0.00111 0.00000 -0.04406 -0.04368 6.63740 R16 2.12558 -0.00001 0.00000 -0.00008 -0.00008 2.12550 R17 2.12447 0.00004 0.00000 0.00013 0.00013 2.12460 R18 2.76039 0.00038 0.00000 0.00858 0.00851 2.76891 R19 2.69234 0.00006 0.00000 -0.00554 -0.00562 2.68671 R20 2.30932 0.00003 0.00000 -0.00060 -0.00060 2.30872 R21 2.67406 0.00106 0.00000 -0.00220 -0.00267 2.67139 R22 2.05042 0.00029 0.00000 0.00140 0.00119 2.05161 R23 2.86053 -0.00008 0.00000 -0.00765 -0.00755 2.85298 R24 2.08675 0.00003 0.00000 -0.00435 -0.00435 2.08240 R25 2.63703 0.00029 0.00000 0.00494 0.00495 2.64198 R26 2.30663 0.00003 0.00000 -0.00041 -0.00041 2.30622 A1 2.04479 0.00008 0.00000 0.00996 0.00982 2.05461 A2 2.05890 0.00016 0.00000 0.00761 0.00668 2.06558 A3 1.72919 -0.00016 0.00000 -0.02135 -0.02108 1.70811 A4 1.95965 0.00009 0.00000 0.01018 0.01018 1.96984 A5 1.75642 0.00018 0.00000 0.00490 0.00474 1.76116 A6 1.85557 -0.00050 0.00000 -0.02365 -0.02344 1.83213 A7 2.10563 0.00002 0.00000 -0.00106 -0.00054 2.10509 A8 2.13715 -0.00002 0.00000 -0.00356 -0.00501 2.13214 A9 1.44060 0.00079 0.00000 0.03900 0.03947 1.48007 A10 2.02964 -0.00008 0.00000 0.00026 0.00073 2.03038 A11 1.86815 -0.00090 0.00000 -0.04913 -0.04946 1.81869 A12 1.55184 0.00049 0.00000 0.03425 0.03442 1.58625 A13 2.08735 -0.00019 0.00000 -0.00546 -0.00527 2.08208 A14 2.10831 0.00009 0.00000 -0.00058 -0.00073 2.10758 A15 2.08309 0.00008 0.00000 0.00455 0.00439 2.08748 A16 2.06974 -0.00004 0.00000 -0.00621 -0.00580 2.06394 A17 2.10159 0.00005 0.00000 0.00260 0.00237 2.10396 A18 2.09682 -0.00003 0.00000 0.00240 0.00221 2.09903 A19 1.91529 -0.00003 0.00000 -0.00065 -0.00097 1.91432 A20 1.87316 0.00020 0.00000 0.00431 0.00418 1.87734 A21 1.99799 -0.00021 0.00000 -0.00572 -0.00515 1.99285 A22 1.84851 0.00000 0.00000 0.00104 0.00133 1.84984 A23 1.91802 0.00013 0.00000 0.00084 0.00063 1.91864 A24 1.90441 -0.00007 0.00000 0.00078 0.00055 1.90496 A25 1.32774 -0.00007 0.00000 -0.00890 -0.00950 1.31824 A26 2.00264 -0.00002 0.00000 -0.00728 -0.00710 1.99554 A27 1.87404 0.00001 0.00000 0.00097 0.00097 1.87501 A28 1.91995 -0.00003 0.00000 0.00226 0.00215 1.92210 A29 1.91264 -0.00003 0.00000 0.00411 0.00393 1.91656 A30 1.89691 0.00005 0.00000 0.00116 0.00124 1.89815 A31 1.85174 0.00002 0.00000 -0.00074 -0.00072 1.85102 A32 1.89961 -0.00007 0.00000 0.00078 0.00065 1.90026 A33 2.37957 -0.00003 0.00000 -0.00452 -0.00446 2.37512 A34 2.00400 0.00010 0.00000 0.00374 0.00381 2.00781 A35 1.81784 -0.00026 0.00000 -0.02302 -0.02271 1.79513 A36 1.78307 0.00034 0.00000 0.03026 0.02967 1.81273 A37 1.29059 0.00031 0.00000 0.02494 0.02505 1.31564 A38 1.89561 -0.00017 0.00000 -0.00447 -0.00418 1.89143 A39 2.14984 0.00006 0.00000 -0.00348 -0.00336 2.14648 A40 2.22750 0.00006 0.00000 0.00252 0.00141 2.22891 A41 1.91903 -0.00022 0.00000 -0.00891 -0.00914 1.90989 A42 1.80275 -0.00002 0.00000 -0.01260 -0.01226 1.79049 A43 1.72346 -0.00015 0.00000 -0.01547 -0.01539 1.70806 A44 1.83321 0.00002 0.00000 0.00570 0.00549 1.83870 A45 2.12690 0.00015 0.00000 0.01190 0.01176 2.13866 A46 2.02843 0.00015 0.00000 0.01135 0.01096 2.03939 A47 1.90890 -0.00004 0.00000 -0.00127 -0.00118 1.90772 A48 2.32558 0.00009 0.00000 0.00520 0.00515 2.33073 A49 2.04871 -0.00006 0.00000 -0.00393 -0.00397 2.04474 A50 1.88220 0.00027 0.00000 0.00040 0.00030 1.88250 A51 0.96131 -0.00083 0.00000 -0.04872 -0.04850 0.91282 D1 3.04128 0.00071 0.00000 0.05362 0.05354 3.09482 D2 -0.28554 0.00063 0.00000 0.04649 0.04652 -0.23902 D3 0.61509 0.00021 0.00000 0.01079 0.01069 0.62578 D4 -2.71173 0.00013 0.00000 0.00366 0.00367 -2.70806 D5 -1.37480 0.00085 0.00000 0.05008 0.04977 -1.32503 D6 1.58157 0.00077 0.00000 0.04295 0.04275 1.62432 D7 -0.54700 -0.00037 0.00000 -0.01957 -0.01945 -0.56645 D8 1.58352 -0.00042 0.00000 -0.01837 -0.01837 1.56515 D9 -2.69202 -0.00040 0.00000 -0.01754 -0.01758 -2.70960 D10 -3.00614 -0.00084 0.00000 -0.06038 -0.06026 -3.06641 D11 -0.87562 -0.00088 0.00000 -0.05918 -0.05919 -0.93481 D12 1.13202 -0.00087 0.00000 -0.05836 -0.05839 1.07363 D13 1.37231 -0.00082 0.00000 -0.05807 -0.05770 1.31461 D14 -2.78035 -0.00087 0.00000 -0.05687 -0.05663 -2.83698 D15 -0.77271 -0.00085 0.00000 -0.05605 -0.05583 -0.82854 D16 1.11707 -0.00022 0.00000 -0.01333 -0.01315 1.10393 D17 3.06615 -0.00030 0.00000 -0.01650 -0.01633 3.04982 D18 -1.12764 -0.00020 0.00000 -0.01382 -0.01364 -1.14128 D19 -3.07137 -0.00013 0.00000 -0.00795 -0.00790 -3.07926 D20 -1.12229 -0.00021 0.00000 -0.01113 -0.01107 -1.13336 D21 0.96711 -0.00011 0.00000 -0.00844 -0.00839 0.95871 D22 -1.02604 -0.00014 0.00000 -0.00318 -0.00316 -1.02920 D23 0.92303 -0.00021 0.00000 -0.00636 -0.00634 0.91670 D24 3.01243 -0.00011 0.00000 -0.00367 -0.00366 3.00877 D25 2.94188 -0.00020 0.00000 -0.01603 -0.01597 2.92591 D26 -0.09798 0.00002 0.00000 0.00074 0.00072 -0.09726 D27 -0.36272 -0.00071 0.00000 -0.04879 -0.04867 -0.41139 D28 2.88060 -0.00050 0.00000 -0.03202 -0.03198 2.84862 D29 1.10196 0.00039 0.00000 0.01855 0.01856 1.12052 D30 -1.93790 0.00061 0.00000 0.03533 0.03525 -1.90265 D31 2.55547 0.00051 0.00000 0.03389 0.03366 2.58913 D32 -1.72673 0.00060 0.00000 0.03711 0.03698 -1.68975 D33 0.38961 0.00052 0.00000 0.03754 0.03739 0.42700 D34 -0.74249 0.00002 0.00000 0.00237 0.00219 -0.74030 D35 1.25849 0.00011 0.00000 0.00559 0.00552 1.26400 D36 -2.90835 0.00003 0.00000 0.00602 0.00592 -2.90243 D37 1.15138 -0.00076 0.00000 -0.03523 -0.03557 1.11581 D38 -3.13083 -0.00066 0.00000 -0.03201 -0.03225 3.12011 D39 -1.01448 -0.00075 0.00000 -0.03158 -0.03185 -1.04633 D40 -2.97160 0.00026 0.00000 0.00533 0.00481 -2.96680 D41 -0.99905 0.00011 0.00000 0.00367 0.00289 -0.99616 D42 1.20015 0.00011 0.00000 0.00171 0.00145 1.20159 D43 1.22005 0.00003 0.00000 -0.00319 -0.00319 1.21686 D44 -3.09059 -0.00012 0.00000 -0.00484 -0.00510 -3.09569 D45 -0.89139 -0.00011 0.00000 -0.00681 -0.00655 -0.89794 D46 -0.82595 0.00007 0.00000 -0.00823 -0.00770 -0.83365 D47 1.14660 -0.00008 0.00000 -0.00989 -0.00962 1.13699 D48 -2.93738 -0.00007 0.00000 -0.01185 -0.01106 -2.94845 D49 -0.15791 0.00038 0.00000 0.02560 0.02559 -0.13232 D50 -3.11480 0.00045 0.00000 0.03269 0.03257 -3.08223 D51 2.88343 0.00017 0.00000 0.00878 0.00881 2.89224 D52 -0.07346 0.00024 0.00000 0.01587 0.01579 -0.05767 D53 -0.66231 0.00105 0.00000 0.05527 0.05501 -0.60730 D54 -2.67900 0.00083 0.00000 0.04999 0.04989 -2.62910 D55 1.54944 0.00085 0.00000 0.04806 0.04817 1.59761 D56 0.06324 -0.00001 0.00000 -0.00559 -0.00565 0.05759 D57 -2.04620 0.00001 0.00000 -0.00491 -0.00494 -2.05114 D58 2.22060 -0.00002 0.00000 -0.00692 -0.00692 2.21368 D59 -2.10117 0.00009 0.00000 -0.00114 -0.00105 -2.10222 D60 2.07258 0.00011 0.00000 -0.00046 -0.00034 2.07224 D61 0.05619 0.00007 0.00000 -0.00246 -0.00232 0.05387 D62 2.16231 0.00005 0.00000 -0.00331 -0.00332 2.15899 D63 0.05287 0.00007 0.00000 -0.00262 -0.00260 0.05026 D64 -1.96352 0.00004 0.00000 -0.00463 -0.00459 -1.96811 D65 -1.71372 -0.00020 0.00000 -0.01382 -0.01315 -1.72688 D66 1.97067 0.00009 0.00000 0.01229 0.01192 1.98258 D67 0.08026 -0.00012 0.00000 -0.00984 -0.00978 0.07049 D68 -2.91851 0.00030 0.00000 0.02756 0.02748 -2.89104 D69 -1.17322 0.00015 0.00000 0.01189 0.01161 -1.16161 D70 -3.06362 -0.00006 0.00000 -0.01024 -0.01008 -3.07371 D71 0.22079 0.00037 0.00000 0.02716 0.02717 0.24796 D72 -0.02580 0.00004 0.00000 0.00426 0.00420 -0.02160 D73 3.11754 -0.00001 0.00000 0.00458 0.00444 3.12198 D74 -0.08132 0.00021 0.00000 0.00908 0.00922 -0.07209 D75 -2.01048 0.00032 0.00000 0.02448 0.02444 -1.98604 D76 1.91864 -0.00008 0.00000 -0.01143 -0.01156 1.90708 D77 1.83271 0.00001 0.00000 -0.00492 -0.00470 1.82801 D78 -0.09645 0.00012 0.00000 0.01049 0.01051 -0.08594 D79 -2.45051 -0.00028 0.00000 -0.02543 -0.02549 -2.47600 D80 -1.45987 -0.00044 0.00000 -0.04513 -0.04476 -1.50463 D81 2.89415 -0.00033 0.00000 -0.02972 -0.02955 2.86460 D82 0.54009 -0.00073 0.00000 -0.06564 -0.06555 0.47454 D83 -1.21313 0.00042 0.00000 0.02063 0.02103 -1.19210 D84 2.09961 0.00095 0.00000 0.06618 0.06641 2.16602 D85 -1.92853 0.00015 0.00000 0.00490 0.00499 -1.92354 D86 1.21214 0.00015 0.00000 0.00462 0.00472 1.21686 D87 0.08289 -0.00010 0.00000 -0.00789 -0.00800 0.07490 D88 -3.05962 -0.00009 0.00000 -0.00817 -0.00827 -3.06789 D89 2.48911 0.00028 0.00000 0.02609 0.02617 2.51527 D90 -0.65341 0.00028 0.00000 0.02582 0.02590 -0.62751 D91 -0.03479 0.00002 0.00000 0.00237 0.00246 -0.03233 D92 3.10756 0.00002 0.00000 0.00259 0.00267 3.11023 Item Value Threshold Converged? Maximum Force 0.004491 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.237849 0.001800 NO RMS Displacement 0.041981 0.001200 NO Predicted change in Energy=-2.945239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127498 -1.376998 0.015687 2 6 0 -1.414659 1.351930 0.137805 3 6 0 -2.185067 0.647497 -0.757717 4 6 0 -2.109831 -0.753093 -0.774844 5 1 0 -1.105095 -2.486427 0.030918 6 1 0 -1.298600 2.443469 0.041179 7 1 0 -2.770880 1.170116 -1.529471 8 1 0 -2.675904 -1.329388 -1.520773 9 6 0 -0.911685 0.746610 1.391394 10 1 0 0.081088 1.203008 1.661012 11 1 0 -1.621525 1.036613 2.217951 12 6 0 -0.790630 -0.768216 1.346687 13 1 0 -1.476097 -1.228126 2.110701 14 1 0 0.252498 -1.056655 1.651174 15 6 0 1.705617 0.751709 -0.322799 16 6 0 0.558781 0.395518 -1.162344 17 6 0 0.368432 -1.003192 -1.086470 18 6 0 1.522386 -1.519367 -0.261098 19 8 0 2.281943 -0.439104 0.197947 20 1 0 0.090091 1.093128 -1.849615 21 1 0 0.069257 -1.608700 -1.957195 22 8 0 2.259524 1.786041 0.017705 23 8 0 1.891973 -2.636962 0.061019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.746711 0.000000 3 C 2.411469 1.375396 0.000000 4 C 1.406831 2.397356 1.402714 0.000000 5 H 1.109760 3.852303 3.407310 2.159442 0.000000 6 H 3.824381 1.101936 2.156286 3.397352 4.933702 7 H 3.402353 2.156896 1.100869 2.169144 4.310448 8 H 2.181865 3.395745 2.175144 1.099529 2.492774 9 C 2.539459 1.480163 2.500000 2.894348 3.512951 10 H 3.290016 2.139999 3.360699 3.815738 4.204303 11 H 3.304474 2.114055 3.053456 3.521124 4.178711 12 C 1.501884 2.519092 2.894341 2.498282 2.186866 13 H 2.129030 3.248506 3.499775 2.992264 2.458955 14 H 2.163753 3.297117 3.827350 3.399751 2.551967 15 C 3.559845 3.210691 3.916303 4.126308 4.302410 16 C 2.715346 2.549427 2.784945 2.931033 3.535245 17 C 1.895333 3.197634 3.058301 2.510268 2.370617 18 C 2.668101 4.126706 4.322862 3.747547 2.814983 19 O 3.540784 4.108076 4.695548 4.509167 3.961244 20 H 3.326168 2.506210 2.562649 3.066484 4.216406 21 H 2.319088 3.918720 3.407513 2.622678 2.470243 22 O 4.634300 3.701689 4.653166 5.115330 5.438273 23 O 3.272120 5.181792 5.299080 4.501340 3.000996 6 7 8 9 10 6 H 0.000000 7 H 2.501195 0.000000 8 H 4.309421 2.501323 0.000000 9 C 2.202752 3.488182 3.987850 0.000000 10 H 2.462954 4.279484 4.913022 1.125430 0.000000 11 H 2.611869 3.921991 4.548377 1.127462 1.799100 12 C 3.503898 3.993846 3.477282 1.520312 2.178168 13 H 4.218417 4.547404 3.825884 2.176131 2.921894 14 H 4.153174 4.920958 4.325640 2.162075 2.266176 15 C 3.466965 4.655120 4.996381 3.128698 2.603511 16 C 3.015367 3.438230 3.683335 2.967678 2.975159 17 C 3.991247 3.843800 3.092410 3.292463 3.535328 18 C 4.873746 5.222473 4.387312 3.713500 3.630864 19 O 4.599358 5.577148 5.322297 3.609639 3.111407 20 H 2.706841 2.879856 3.691537 3.409952 3.512358 21 H 4.720657 3.996392 2.793633 4.209843 4.582277 22 O 3.618427 5.298876 6.035832 3.608879 2.790335 23 O 5.999244 6.226210 5.007725 4.591182 4.537031 11 12 13 14 15 11 H 0.000000 12 C 2.169538 0.000000 13 H 2.271937 1.124767 0.000000 14 H 2.866177 1.124289 1.796833 0.000000 15 C 4.196004 3.365799 4.468218 3.046030 0.000000 16 C 4.073222 3.077405 4.182078 3.180958 1.465244 17 C 4.363477 2.705345 3.697944 2.740619 2.334723 18 C 4.750041 2.915346 3.834208 2.341688 2.279290 19 O 4.636294 3.296760 4.289994 2.571358 1.421747 20 H 4.413380 3.802186 4.850286 4.111383 2.248924 21 H 5.223818 3.515886 4.368150 3.654950 3.304611 22 O 4.523856 4.194504 5.236479 3.844125 1.221720 23 O 5.521972 3.513049 4.186873 2.777380 3.415426 16 17 18 19 20 16 C 0.000000 17 C 1.413639 0.000000 18 C 2.325416 1.509730 0.000000 19 O 2.348675 2.372646 1.398076 0.000000 20 H 1.085667 2.248203 3.376386 3.368155 0.000000 21 H 2.210953 1.101957 2.235242 3.302813 2.704049 22 O 2.493712 3.546160 3.398062 2.232546 2.945073 23 O 3.531281 2.511397 1.220399 2.236382 4.561893 21 22 23 21 H 0.000000 22 O 4.496862 0.000000 23 O 2.907370 4.438460 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 -0.990199 -1.414786 0.147186 2 6 0 -1.884531 1.182158 0.125372 3 6 0 -2.471566 0.275685 -0.726338 4 6 0 -2.083119 -1.070960 -0.669198 5 1 0 -0.718909 -2.488310 0.221443 6 1 0 -2.016416 2.265070 -0.030094 7 1 0 -3.155460 0.611157 -1.521109 8 1 0 -2.500744 -1.798815 -1.379677 9 6 0 -1.265530 0.773334 1.406224 10 1 0 -0.402429 1.455066 1.644744 11 1 0 -2.027167 0.939985 2.220661 12 6 0 -0.806585 -0.675619 1.441626 13 1 0 -1.375431 -1.236428 2.233464 14 1 0 0.272918 -0.705360 1.754381 15 6 0 1.293398 1.275391 -0.322527 16 6 0 0.260934 0.626053 -1.134510 17 6 0 0.389647 -0.773528 -0.982903 18 6 0 1.625353 -0.972081 -0.138574 19 8 0 2.119797 0.274281 0.257309 20 1 0 -0.348689 1.162632 -1.855006 21 1 0 0.239366 -1.476442 -1.818148 22 8 0 1.598481 2.424481 -0.041247 23 8 0 2.234990 -1.959067 0.240337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2344940 0.8440885 0.6549534 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5201008490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.003616 -0.005552 0.009956 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.419939608354E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.72D-01 Max=6.78D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.96D-02 Max=7.19D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.45D-02 Max=1.69D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.67D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.42D-04 Max=6.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.23D-04 Max=1.69D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.77D-05 Max=3.94D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=4.62D-06 Max=7.93D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=8.63D-07 Max=9.65D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.00D-07 Max=2.00D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.47D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=4.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 111.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002457782 -0.001975186 0.002713487 2 6 0.007647466 -0.002995755 -0.003713477 3 6 -0.002612261 -0.001795347 -0.000385787 4 6 -0.000519683 0.002042165 -0.000581983 5 1 0.002013963 -0.000110509 -0.001353000 6 1 0.000616635 -0.000116020 -0.000188525 7 1 -0.000223727 -0.000006648 0.000151340 8 1 -0.000382403 -0.000176191 0.000428437 9 6 -0.000475396 0.000015755 0.001115866 10 1 0.000609239 -0.000094585 -0.000850794 11 1 -0.000138341 0.000262051 -0.000210276 12 6 0.000540897 0.000188687 0.000296395 13 1 -0.000872299 0.000974495 -0.000197246 14 1 -0.000404200 -0.001073806 0.000510086 15 6 0.000779291 -0.000007002 -0.000013382 16 6 -0.008420924 0.005209877 0.005685320 17 6 0.003877284 -0.000343347 -0.002569112 18 6 -0.000468452 -0.000056878 0.000195715 19 8 -0.000001080 0.000176043 0.000039071 20 1 0.002073873 0.000124763 -0.001757737 21 1 -0.001200015 -0.000347158 0.000580185 22 8 -0.000193332 0.000135870 0.000232445 23 8 0.000211246 -0.000031271 -0.000127028 ------------------------------------------------------------------- Cartesian Forces: Max 0.008420924 RMS 0.002047427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005126013 RMS 0.000642940 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07097 -0.00231 0.00138 0.00245 0.00765 Eigenvalues --- 0.00825 0.01059 0.01187 0.01281 0.01600 Eigenvalues --- 0.01818 0.02289 0.02427 0.02553 0.02841 Eigenvalues --- 0.03156 0.03352 0.03446 0.03547 0.03716 Eigenvalues --- 0.03977 0.04149 0.04404 0.04730 0.04872 Eigenvalues --- 0.05735 0.06318 0.06849 0.07682 0.08293 Eigenvalues --- 0.08795 0.09432 0.11007 0.11231 0.11652 Eigenvalues --- 0.12453 0.14066 0.16321 0.16651 0.24363 Eigenvalues --- 0.28580 0.29902 0.31473 0.31709 0.32228 Eigenvalues --- 0.32596 0.34388 0.35021 0.35219 0.35999 Eigenvalues --- 0.36207 0.37058 0.38291 0.38990 0.39370 Eigenvalues --- 0.40022 0.42272 0.49622 0.53805 0.60877 Eigenvalues --- 0.67002 1.16966 1.183561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 R1 R21 D79 1 0.72178 0.36936 -0.13824 -0.13695 -0.12295 D90 D3 D89 D7 D4 1 0.12020 -0.11842 0.11766 0.11697 -0.10810 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04733 -0.13824 -0.00146 -0.07097 2 R2 -0.00672 -0.01501 -0.00714 -0.00231 3 R3 0.03343 -0.03359 0.00177 0.00138 4 R4 -0.26351 0.72178 -0.00177 0.00245 5 R5 0.06193 -0.08360 -0.00086 0.00765 6 R6 -0.00356 0.00015 -0.00047 0.00825 7 R7 0.02370 0.00709 -0.00008 0.01059 8 R8 -0.55758 0.36936 0.00031 0.01187 9 R9 -0.03388 0.10643 -0.00105 0.01281 10 R10 -0.00582 -0.00231 -0.00011 0.01600 11 R11 -0.00529 0.00130 0.00028 0.01818 12 R12 0.00415 -0.00191 0.00003 0.02289 13 R13 -0.01386 -0.00181 -0.00025 0.02427 14 R14 0.01603 0.00560 -0.00011 0.02553 15 R15 0.15952 0.03486 0.00004 0.02841 16 R16 -0.01250 0.00287 -0.00014 0.03156 17 R17 -0.01164 0.00050 0.00001 0.03352 18 R18 0.02195 0.03969 0.00001 0.03446 19 R19 -0.01267 -0.00864 0.00006 0.03547 20 R20 -0.00974 -0.00809 -0.00012 0.03716 21 R21 0.06086 -0.13695 0.00013 0.03977 22 R22 0.00761 0.00394 0.00016 0.04149 23 R23 0.00686 -0.01588 0.00000 0.04404 24 R24 -0.00261 -0.02171 -0.00003 0.04730 25 R25 -0.00129 0.01200 -0.00002 0.04872 26 R26 -0.00921 -0.00332 -0.00006 0.05735 27 A1 -0.02248 0.02988 0.00016 0.06318 28 A2 -0.01398 0.05458 0.00005 0.06849 29 A3 0.00561 -0.06940 0.00014 0.07682 30 A4 -0.01918 0.02713 0.00026 0.08293 31 A5 0.04452 -0.03652 0.00010 0.08795 32 A6 0.03765 -0.06804 0.00026 0.09432 33 A7 -0.01470 0.01390 -0.00004 0.11007 34 A8 -0.00922 0.00621 -0.00017 0.11231 35 A9 0.06093 -0.01382 -0.00004 0.11652 36 A10 -0.00699 -0.01054 -0.00017 0.12453 37 A11 0.01992 -0.02203 0.00001 0.14066 38 A12 0.08012 -0.01331 0.00008 0.16321 39 A13 -0.02030 0.00267 -0.00008 0.16651 40 A14 0.00369 0.02063 0.00071 0.24363 41 A15 0.01916 -0.02239 0.00014 0.28580 42 A16 -0.01902 0.01594 0.00020 0.29902 43 A17 0.00716 0.02160 0.00020 0.31473 44 A18 0.01888 -0.03510 0.00016 0.31709 45 A19 0.00276 -0.01289 0.00040 0.32228 46 A20 -0.00144 -0.00243 0.00016 0.32596 47 A21 -0.02379 0.01512 0.00002 0.34388 48 A22 0.00486 0.00453 0.00058 0.35021 49 A23 0.00905 0.01408 -0.00007 0.35219 50 A24 0.01046 -0.01963 -0.00008 0.35999 51 A25 -0.05310 0.05836 -0.00016 0.36207 52 A26 -0.02142 0.00291 0.00057 0.37058 53 A27 0.00858 -0.02175 -0.00023 0.38291 54 A28 -0.00354 0.01091 -0.00048 0.38990 55 A29 0.00156 -0.00425 -0.00053 0.39370 56 A30 0.01447 0.00852 -0.00130 0.40022 57 A31 0.00179 0.00338 -0.00052 0.42272 58 A32 0.00215 -0.01315 -0.00135 0.49622 59 A33 -0.02623 -0.00154 -0.00026 0.53805 60 A34 0.02407 0.01469 0.00008 0.60877 61 A35 -0.00052 -0.02918 0.00139 0.67002 62 A36 0.03650 0.02166 0.00012 1.16966 63 A37 0.13909 -0.04148 0.00020 1.18356 64 A38 -0.01098 0.00584 0.000001000.00000 65 A39 -0.00819 -0.00822 0.000001000.00000 66 A40 -0.01760 0.01226 0.000001000.00000 67 A41 0.00066 -0.04535 0.000001000.00000 68 A42 0.01115 -0.06004 0.000001000.00000 69 A43 0.08268 -0.07572 0.000001000.00000 70 A44 -0.00970 0.03828 0.000001000.00000 71 A45 -0.05274 0.06809 0.000001000.00000 72 A46 -0.01074 0.02779 0.000001000.00000 73 A47 0.00532 -0.01442 0.000001000.00000 74 A48 -0.01913 0.01354 0.000001000.00000 75 A49 0.01381 0.00088 0.000001000.00000 76 A50 0.01456 -0.01210 0.000001000.00000 77 A51 -0.15190 0.06745 0.000001000.00000 78 D1 0.00854 0.06169 0.000001000.00000 79 D2 0.05161 0.07201 0.000001000.00000 80 D3 0.10052 -0.11842 0.000001000.00000 81 D4 0.14358 -0.10810 0.000001000.00000 82 D5 0.05712 -0.01296 0.000001000.00000 83 D6 0.10019 -0.00264 0.000001000.00000 84 D7 -0.11646 0.11697 0.000001000.00000 85 D8 -0.12221 0.09754 0.000001000.00000 86 D9 -0.11719 0.09520 0.000001000.00000 87 D10 -0.02740 -0.05516 0.000001000.00000 88 D11 -0.03315 -0.07459 0.000001000.00000 89 D12 -0.02814 -0.07693 0.000001000.00000 90 D13 -0.09138 0.01244 0.000001000.00000 91 D14 -0.09713 -0.00699 0.000001000.00000 92 D15 -0.09212 -0.00933 0.000001000.00000 93 D16 -0.00870 0.01241 0.000001000.00000 94 D17 -0.01416 0.01029 0.000001000.00000 95 D18 0.00547 -0.00290 0.000001000.00000 96 D19 -0.01854 0.01284 0.000001000.00000 97 D20 -0.02400 0.01073 0.000001000.00000 98 D21 -0.00438 -0.00247 0.000001000.00000 99 D22 -0.00825 0.00364 0.000001000.00000 100 D23 -0.01371 0.00153 0.000001000.00000 101 D24 0.00591 -0.01167 0.000001000.00000 102 D25 0.04329 0.02403 0.000001000.00000 103 D26 0.01720 0.01670 0.000001000.00000 104 D27 -0.14962 0.08234 0.000001000.00000 105 D28 -0.17571 0.07501 0.000001000.00000 106 D29 -0.01491 0.05708 0.000001000.00000 107 D30 -0.04100 0.04975 0.000001000.00000 108 D31 0.11854 -0.05636 0.000001000.00000 109 D32 0.12492 -0.05896 0.000001000.00000 110 D33 0.12188 -0.07593 0.000001000.00000 111 D34 -0.06742 0.00210 0.000001000.00000 112 D35 -0.06104 -0.00049 0.000001000.00000 113 D36 -0.06408 -0.01747 0.000001000.00000 114 D37 -0.00441 -0.03135 0.000001000.00000 115 D38 0.00198 -0.03395 0.000001000.00000 116 D39 -0.00106 -0.05092 0.000001000.00000 117 D40 -0.00642 0.00645 0.000001000.00000 118 D41 -0.00571 0.00979 0.000001000.00000 119 D42 -0.01314 0.01464 0.000001000.00000 120 D43 -0.00671 -0.00365 0.000001000.00000 121 D44 -0.00600 -0.00030 0.000001000.00000 122 D45 -0.01343 0.00454 0.000001000.00000 123 D46 -0.02589 0.01453 0.000001000.00000 124 D47 -0.02518 0.01787 0.000001000.00000 125 D48 -0.03262 0.02272 0.000001000.00000 126 D49 0.03328 0.02534 0.000001000.00000 127 D50 -0.00834 0.00860 0.000001000.00000 128 D51 0.05804 0.03552 0.000001000.00000 129 D52 0.01642 0.01879 0.000001000.00000 130 D53 0.08094 -0.02261 0.000001000.00000 131 D54 0.07866 -0.01586 0.000001000.00000 132 D55 0.05891 -0.00246 0.000001000.00000 133 D56 0.00928 -0.03258 0.000001000.00000 134 D57 0.01177 -0.00325 0.000001000.00000 135 D58 0.00063 -0.00975 0.000001000.00000 136 D59 0.01607 -0.03771 0.000001000.00000 137 D60 0.01856 -0.00838 0.000001000.00000 138 D61 0.00742 -0.01487 0.000001000.00000 139 D62 -0.00083 -0.03985 0.000001000.00000 140 D63 0.00165 -0.01052 0.000001000.00000 141 D64 -0.00949 -0.01702 0.000001000.00000 142 D65 0.05082 -0.03773 0.000001000.00000 143 D66 0.02166 -0.00264 0.000001000.00000 144 D67 -0.01481 -0.01622 0.000001000.00000 145 D68 0.18704 -0.07150 0.000001000.00000 146 D69 0.01934 0.00197 0.000001000.00000 147 D70 -0.01712 -0.01160 0.000001000.00000 148 D71 0.18472 -0.06689 0.000001000.00000 149 D72 0.00772 -0.02005 0.000001000.00000 150 D73 0.00957 -0.02356 0.000001000.00000 151 D74 0.01217 -0.00566 0.000001000.00000 152 D75 0.00377 0.06360 0.000001000.00000 153 D76 0.09016 -0.10194 0.000001000.00000 154 D77 0.02337 -0.02667 0.000001000.00000 155 D78 0.01497 0.04259 0.000001000.00000 156 D79 0.10136 -0.12295 0.000001000.00000 157 D80 -0.18948 0.02920 0.000001000.00000 158 D81 -0.19788 0.09846 0.000001000.00000 159 D82 -0.11149 -0.06708 0.000001000.00000 160 D83 -0.05717 0.03903 0.000001000.00000 161 D84 0.18455 -0.02612 0.000001000.00000 162 D85 -0.01145 0.00326 0.000001000.00000 163 D86 -0.01469 0.00580 0.000001000.00000 164 D87 -0.00982 -0.05672 0.000001000.00000 165 D88 -0.01305 -0.05418 0.000001000.00000 166 D89 -0.11170 0.11766 0.000001000.00000 167 D90 -0.11493 0.12020 0.000001000.00000 168 D91 0.00033 0.04993 0.000001000.00000 169 D92 0.00298 0.04785 0.000001000.00000 RFO step: Lambda0=2.984554128D-05 Lambda=-8.70132208D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.03692653 RMS(Int)= 0.00319359 Iteration 2 RMS(Cart)= 0.00450316 RMS(Int)= 0.00035376 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00035371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65853 0.00108 0.00000 -0.00469 -0.00447 2.65405 R2 2.09714 0.00013 0.00000 -0.00479 -0.00479 2.09235 R3 2.83815 0.00013 0.00000 -0.00620 -0.00624 2.83190 R4 3.58166 0.00141 0.00000 0.11376 0.11386 3.69552 R5 2.59912 0.00185 0.00000 0.01048 0.01061 2.60973 R6 2.08236 -0.00003 0.00000 -0.00076 -0.00076 2.08160 R7 2.79710 0.00032 0.00000 0.00360 0.00384 2.80094 R8 4.81772 -0.00513 0.00000 -0.24668 -0.24715 4.57057 R9 2.65075 -0.00128 0.00000 -0.00650 -0.00614 2.64460 R10 2.08034 0.00001 0.00000 -0.00071 -0.00071 2.07963 R11 2.07781 0.00000 0.00000 -0.00033 -0.00033 2.07748 R12 2.12675 0.00021 0.00000 -0.00042 -0.00086 2.12589 R13 2.13060 0.00000 0.00000 -0.00107 -0.00107 2.12953 R14 2.87297 -0.00016 0.00000 0.00043 0.00077 2.87375 R15 6.63740 -0.00075 0.00000 0.00068 0.00083 6.63823 R16 2.12550 0.00000 0.00000 0.00014 0.00014 2.12564 R17 2.12460 0.00004 0.00000 0.00011 0.00011 2.12471 R18 2.76891 0.00043 0.00000 0.01004 0.01002 2.77893 R19 2.68671 0.00010 0.00000 -0.00622 -0.00635 2.68036 R20 2.30872 0.00009 0.00000 -0.00065 -0.00065 2.30806 R21 2.67139 0.00155 0.00000 -0.00128 -0.00181 2.66958 R22 2.05161 0.00025 0.00000 0.00184 0.00183 2.05344 R23 2.85298 -0.00012 0.00000 -0.00915 -0.00906 2.84392 R24 2.08240 0.00006 0.00000 -0.00470 -0.00470 2.07770 R25 2.64198 0.00040 0.00000 0.00554 0.00548 2.64746 R26 2.30622 0.00006 0.00000 -0.00028 -0.00028 2.30594 A1 2.05461 0.00014 0.00000 0.01124 0.01102 2.06563 A2 2.06558 0.00008 0.00000 0.00735 0.00623 2.07181 A3 1.70811 -0.00017 0.00000 -0.02313 -0.02290 1.68522 A4 1.96984 0.00016 0.00000 0.01197 0.01188 1.98171 A5 1.76116 0.00011 0.00000 0.00058 0.00039 1.76155 A6 1.83213 -0.00052 0.00000 -0.02467 -0.02428 1.80785 A7 2.10509 0.00006 0.00000 -0.00041 0.00011 2.10520 A8 2.13214 -0.00011 0.00000 -0.00700 -0.00890 2.12324 A9 1.48007 0.00102 0.00000 0.04302 0.04354 1.52361 A10 2.03038 -0.00007 0.00000 0.00047 0.00104 2.03141 A11 1.81869 -0.00107 0.00000 -0.04920 -0.04968 1.76901 A12 1.58625 0.00067 0.00000 0.03961 0.04011 1.62636 A13 2.08208 -0.00024 0.00000 -0.00643 -0.00615 2.07593 A14 2.10758 0.00010 0.00000 -0.00069 -0.00089 2.10669 A15 2.08748 0.00011 0.00000 0.00529 0.00509 2.09256 A16 2.06394 0.00000 0.00000 -0.00443 -0.00395 2.05999 A17 2.10396 0.00003 0.00000 0.00175 0.00151 2.10547 A18 2.09903 -0.00004 0.00000 0.00216 0.00195 2.10098 A19 1.91432 -0.00008 0.00000 -0.00133 -0.00151 1.91281 A20 1.87734 0.00019 0.00000 0.00395 0.00378 1.88111 A21 1.99285 -0.00018 0.00000 -0.00549 -0.00489 1.98795 A22 1.84984 0.00003 0.00000 0.00149 0.00175 1.85159 A23 1.91864 0.00013 0.00000 0.00104 0.00072 1.91937 A24 1.90496 -0.00007 0.00000 0.00092 0.00070 1.90566 A25 1.31824 -0.00005 0.00000 -0.00769 -0.00832 1.30993 A26 1.99554 -0.00001 0.00000 -0.00674 -0.00648 1.98905 A27 1.87501 0.00003 0.00000 0.00059 0.00050 1.87551 A28 1.92210 -0.00005 0.00000 0.00168 0.00162 1.92372 A29 1.91656 -0.00007 0.00000 0.00213 0.00193 1.91849 A30 1.89815 0.00007 0.00000 0.00280 0.00284 1.90099 A31 1.85102 0.00003 0.00000 -0.00002 0.00001 1.85103 A32 1.90026 -0.00010 0.00000 0.00081 0.00075 1.90100 A33 2.37512 -0.00004 0.00000 -0.00514 -0.00511 2.37000 A34 2.00781 0.00014 0.00000 0.00433 0.00437 2.01217 A35 1.79513 -0.00018 0.00000 -0.01748 -0.01703 1.77810 A36 1.81273 0.00028 0.00000 0.02433 0.02351 1.83624 A37 1.31564 0.00060 0.00000 0.04183 0.04211 1.35776 A38 1.89143 -0.00020 0.00000 -0.00508 -0.00493 1.88649 A39 2.14648 -0.00001 0.00000 -0.00579 -0.00583 2.14065 A40 2.22891 0.00006 0.00000 0.00051 -0.00123 2.22767 A41 1.90989 -0.00023 0.00000 -0.00692 -0.00724 1.90265 A42 1.79049 0.00000 0.00000 -0.01460 -0.01418 1.77631 A43 1.70806 -0.00026 0.00000 -0.02137 -0.02124 1.68682 A44 1.83870 -0.00003 0.00000 0.00635 0.00617 1.84487 A45 2.13866 0.00021 0.00000 0.01294 0.01270 2.15135 A46 2.03939 0.00020 0.00000 0.01307 0.01249 2.05188 A47 1.90772 -0.00003 0.00000 -0.00108 -0.00098 1.90674 A48 2.33073 0.00011 0.00000 0.00576 0.00571 2.33644 A49 2.04474 -0.00008 0.00000 -0.00468 -0.00473 2.04000 A50 1.88250 0.00038 0.00000 0.00061 0.00044 1.88294 A51 0.91282 -0.00107 0.00000 -0.05720 -0.05665 0.85616 D1 3.09482 0.00087 0.00000 0.05712 0.05702 -3.13135 D2 -0.23902 0.00083 0.00000 0.05433 0.05439 -0.18463 D3 0.62578 0.00023 0.00000 0.00607 0.00598 0.63176 D4 -2.70806 0.00019 0.00000 0.00328 0.00335 -2.70471 D5 -1.32503 0.00094 0.00000 0.04755 0.04709 -1.27793 D6 1.62432 0.00089 0.00000 0.04475 0.04446 1.66878 D7 -0.56645 -0.00042 0.00000 -0.01490 -0.01479 -0.58124 D8 1.56515 -0.00049 0.00000 -0.01616 -0.01620 1.54895 D9 -2.70960 -0.00047 0.00000 -0.01499 -0.01507 -2.72466 D10 -3.06641 -0.00103 0.00000 -0.06343 -0.06330 -3.12971 D11 -0.93481 -0.00110 0.00000 -0.06469 -0.06471 -0.99952 D12 1.07363 -0.00107 0.00000 -0.06352 -0.06358 1.01005 D13 1.31461 -0.00094 0.00000 -0.05597 -0.05559 1.25902 D14 -2.83698 -0.00101 0.00000 -0.05723 -0.05699 -2.89397 D15 -0.82854 -0.00099 0.00000 -0.05606 -0.05586 -0.88440 D16 1.10393 -0.00027 0.00000 -0.01400 -0.01386 1.09007 D17 3.04982 -0.00039 0.00000 -0.01629 -0.01612 3.03370 D18 -1.14128 -0.00027 0.00000 -0.01377 -0.01359 -1.15487 D19 -3.07926 -0.00015 0.00000 -0.00903 -0.00900 -3.08826 D20 -1.13336 -0.00027 0.00000 -0.01131 -0.01126 -1.14463 D21 0.95871 -0.00014 0.00000 -0.00880 -0.00874 0.94998 D22 -1.02920 -0.00012 0.00000 -0.00447 -0.00442 -1.03362 D23 0.91670 -0.00024 0.00000 -0.00676 -0.00668 0.91001 D24 3.00877 -0.00011 0.00000 -0.00424 -0.00415 3.00462 D25 2.92591 -0.00020 0.00000 -0.01298 -0.01288 2.91303 D26 -0.09726 0.00007 0.00000 0.00452 0.00449 -0.09278 D27 -0.41139 -0.00101 0.00000 -0.05604 -0.05590 -0.46729 D28 2.84862 -0.00073 0.00000 -0.03854 -0.03853 2.81009 D29 1.12052 0.00044 0.00000 0.01901 0.01920 1.13972 D30 -1.90265 0.00072 0.00000 0.03651 0.03656 -1.86609 D31 2.58913 0.00074 0.00000 0.04067 0.04041 2.62954 D32 -1.68975 0.00084 0.00000 0.04388 0.04374 -1.64601 D33 0.42700 0.00077 0.00000 0.04435 0.04419 0.47119 D34 -0.74030 -0.00002 0.00000 -0.00070 -0.00093 -0.74123 D35 1.26400 0.00008 0.00000 0.00251 0.00240 1.26641 D36 -2.90243 0.00002 0.00000 0.00299 0.00285 -2.89958 D37 1.11581 -0.00089 0.00000 -0.03548 -0.03586 1.07995 D38 3.12011 -0.00079 0.00000 -0.03227 -0.03253 3.08758 D39 -1.04633 -0.00085 0.00000 -0.03179 -0.03208 -1.07841 D40 -2.96680 0.00027 0.00000 0.00437 0.00365 -2.96315 D41 -0.99616 0.00009 0.00000 0.00103 0.00006 -0.99610 D42 1.20159 0.00018 0.00000 0.00291 0.00248 1.20407 D43 1.21686 0.00001 0.00000 -0.00345 -0.00350 1.21336 D44 -3.09569 -0.00017 0.00000 -0.00678 -0.00709 -3.10277 D45 -0.89794 -0.00008 0.00000 -0.00490 -0.00467 -0.90261 D46 -0.83365 0.00005 0.00000 -0.00822 -0.00770 -0.84135 D47 1.13699 -0.00013 0.00000 -0.01156 -0.01129 1.12570 D48 -2.94845 -0.00004 0.00000 -0.00968 -0.00887 -2.95732 D49 -0.13232 0.00052 0.00000 0.03172 0.03175 -0.10057 D50 -3.08223 0.00056 0.00000 0.03455 0.03442 -3.04781 D51 2.89224 0.00025 0.00000 0.01402 0.01412 2.90636 D52 -0.05767 0.00029 0.00000 0.01685 0.01679 -0.04088 D53 -0.60730 0.00120 0.00000 0.05399 0.05362 -0.55368 D54 -2.62910 0.00099 0.00000 0.04922 0.04900 -2.58010 D55 1.59761 0.00099 0.00000 0.04676 0.04681 1.64443 D56 0.05759 -0.00009 0.00000 -0.01114 -0.01124 0.04635 D57 -2.05114 -0.00007 0.00000 -0.00884 -0.00885 -2.05999 D58 2.21368 -0.00011 0.00000 -0.01156 -0.01153 2.20214 D59 -2.10222 0.00006 0.00000 -0.00616 -0.00623 -2.10845 D60 2.07224 0.00007 0.00000 -0.00386 -0.00384 2.06840 D61 0.05387 0.00004 0.00000 -0.00658 -0.00653 0.04734 D62 2.15899 -0.00001 0.00000 -0.00906 -0.00914 2.14985 D63 0.05026 0.00000 0.00000 -0.00676 -0.00676 0.04351 D64 -1.96811 -0.00003 0.00000 -0.00948 -0.00944 -1.97755 D65 -1.72688 -0.00010 0.00000 -0.00635 -0.00555 -1.73242 D66 1.98258 -0.00004 0.00000 0.00125 0.00068 1.98327 D67 0.07049 -0.00020 0.00000 -0.01644 -0.01635 0.05414 D68 -2.89104 0.00057 0.00000 0.03982 0.03977 -2.85126 D69 -1.16161 0.00003 0.00000 0.00024 -0.00020 -1.16181 D70 -3.07371 -0.00014 0.00000 -0.01745 -0.01723 -3.09094 D71 0.24796 0.00063 0.00000 0.03881 0.03889 0.28685 D72 -0.02160 0.00009 0.00000 0.00820 0.00811 -0.01349 D73 3.12198 0.00004 0.00000 0.00899 0.00880 3.13079 D74 -0.07209 0.00025 0.00000 0.01113 0.01133 -0.06076 D75 -1.98604 0.00036 0.00000 0.02765 0.02759 -1.95845 D76 1.90708 -0.00016 0.00000 -0.01520 -0.01537 1.89171 D77 1.82801 0.00009 0.00000 0.00027 0.00056 1.82857 D78 -0.08594 0.00020 0.00000 0.01679 0.01682 -0.06912 D79 -2.47600 -0.00032 0.00000 -0.02606 -0.02614 -2.50214 D80 -1.50463 -0.00074 0.00000 -0.06030 -0.05983 -1.56446 D81 2.86460 -0.00063 0.00000 -0.04378 -0.04357 2.82103 D82 0.47454 -0.00115 0.00000 -0.08663 -0.08653 0.38801 D83 -1.19210 0.00023 0.00000 0.00546 0.00617 -1.18593 D84 2.16602 0.00119 0.00000 0.07390 0.07437 2.24039 D85 -1.92354 0.00011 0.00000 -0.00079 -0.00066 -1.92420 D86 1.21686 0.00014 0.00000 -0.00024 -0.00012 1.21674 D87 0.07490 -0.00015 0.00000 -0.01194 -0.01208 0.06282 D88 -3.06789 -0.00013 0.00000 -0.01139 -0.01153 -3.07942 D89 2.51527 0.00034 0.00000 0.02816 0.02827 2.54354 D90 -0.62751 0.00037 0.00000 0.02870 0.02882 -0.59869 D91 -0.03233 0.00002 0.00000 0.00235 0.00247 -0.02986 D92 3.11023 0.00000 0.00000 0.00190 0.00202 3.11225 Item Value Threshold Converged? Maximum Force 0.005126 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.227114 0.001800 NO RMS Displacement 0.039982 0.001200 NO Predicted change in Energy=-3.369200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166329 -1.404189 0.035526 2 6 0 -1.337331 1.320335 0.102164 3 6 0 -2.165704 0.631440 -0.761789 4 6 0 -2.132581 -0.767631 -0.760508 5 1 0 -1.128917 -2.510779 0.032904 6 1 0 -1.178416 2.403779 -0.017300 7 1 0 -2.747480 1.165617 -1.528126 8 1 0 -2.715490 -1.338198 -1.497566 9 6 0 -0.873158 0.722957 1.376755 10 1 0 0.133136 1.146695 1.647645 11 1 0 -1.580306 1.053679 2.189442 12 6 0 -0.808993 -0.796293 1.357840 13 1 0 -1.514205 -1.219273 2.125326 14 1 0 0.221194 -1.121560 1.669407 15 6 0 1.668283 0.791942 -0.302240 16 6 0 0.526203 0.424419 -1.152588 17 6 0 0.370804 -0.978550 -1.096009 18 6 0 1.516401 -1.481862 -0.259877 19 8 0 2.254893 -0.390741 0.216378 20 1 0 0.079799 1.113297 -1.864591 21 1 0 0.065483 -1.586778 -1.959533 22 8 0 2.204387 1.834220 0.041275 23 8 0 1.902446 -2.593115 0.064318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730698 0.000000 3 C 2.403798 1.381012 0.000000 4 C 1.404465 2.395042 1.399463 0.000000 5 H 1.107226 3.837404 3.402940 2.162270 0.000000 6 H 3.808354 1.101534 2.161062 3.394206 4.915064 7 H 3.398375 2.161089 1.100492 2.169052 4.309577 8 H 2.180511 3.395034 2.173270 1.099356 2.496898 9 C 2.531717 1.482194 2.500484 2.894113 3.511182 10 H 3.285505 2.140312 3.369796 3.820644 4.192527 11 H 3.294214 2.118223 3.038213 3.510610 4.190438 12 C 1.498579 2.517137 2.893426 2.498021 2.190267 13 H 2.126611 3.251780 3.490704 2.985700 2.488909 14 H 2.162097 3.293645 3.831579 3.401472 2.535916 15 C 3.601680 3.078385 3.864764 4.133866 4.341038 16 C 2.760450 2.418642 2.727993 2.940042 3.572143 17 C 1.955586 3.104548 3.022854 2.534558 2.423083 18 C 2.700062 4.015865 4.275028 3.751777 2.853436 19 O 3.572749 3.980565 4.641480 4.510685 3.997298 20 H 3.391314 2.432950 2.547674 3.106688 4.265607 21 H 2.351799 3.830116 3.366494 2.634417 2.500034 22 O 4.674297 3.579323 4.603183 5.120721 5.476313 23 O 3.291163 5.080618 5.256430 4.504906 3.032644 6 7 8 9 10 6 H 0.000000 7 H 2.505515 0.000000 8 H 4.307688 2.504205 0.000000 9 C 2.204934 3.485307 3.988015 0.000000 10 H 2.464238 4.287637 4.917491 1.124973 0.000000 11 H 2.618013 3.898094 4.539134 1.126896 1.799467 12 C 3.502563 3.991945 3.475879 1.520722 2.178715 13 H 4.222571 4.533914 3.818713 2.177970 2.922280 14 H 4.151133 4.926299 4.324438 2.164600 2.270068 15 C 3.283734 4.597977 5.018343 3.046754 2.506906 16 C 2.848241 3.377486 3.705996 2.906013 2.918473 17 C 3.873481 3.808921 3.133019 3.249174 3.478619 18 C 4.734881 5.176706 4.411510 3.640025 3.530067 19 O 4.433008 5.521710 5.342283 3.517314 2.985647 20 H 2.580879 2.847710 3.736064 3.401002 3.512800 21 H 4.609133 3.959111 2.830021 4.164942 4.526388 22 O 3.430917 5.237466 6.052889 3.534077 2.709833 23 O 5.870889 6.187549 5.033849 4.519160 4.429849 11 12 13 14 15 11 H 0.000000 12 C 2.169996 0.000000 13 H 2.274816 1.124843 0.000000 14 H 2.871847 1.124347 1.796948 0.000000 15 C 4.102477 3.378647 4.479542 3.105309 0.000000 16 C 4.000314 3.094372 4.196392 3.232141 1.470548 17 C 4.327929 2.728830 3.740081 2.773149 2.334130 18 C 4.692305 2.914528 3.865582 2.351492 2.279265 19 O 4.548415 3.294663 4.305421 2.604097 1.418384 20 H 4.381174 3.849746 4.888882 4.183744 2.251109 21 H 5.186003 3.520588 4.395059 3.661949 3.312687 22 O 4.421286 4.211105 5.243569 3.914141 1.221374 23 O 5.472186 3.500525 4.220036 2.751072 3.412889 16 17 18 19 20 16 C 0.000000 17 C 1.412684 0.000000 18 C 2.326227 1.504936 0.000000 19 O 2.350940 2.370162 1.400976 0.000000 20 H 1.086636 2.247493 3.372504 3.365055 0.000000 21 H 2.215477 1.099470 2.237186 3.310378 2.701782 22 O 2.495826 3.545014 3.400062 2.232412 2.943796 23 O 3.532764 2.509802 1.220253 2.235574 4.558533 21 22 23 21 H 0.000000 22 O 4.503485 0.000000 23 O 2.912579 4.437679 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 -1.073055 -1.415030 0.157756 2 6 0 -1.741828 1.232205 0.117762 3 6 0 -2.434057 0.367618 -0.707163 4 6 0 -2.144197 -1.000323 -0.650447 5 1 0 -0.832789 -2.495092 0.198838 6 1 0 -1.785524 2.320482 -0.046923 7 1 0 -3.108296 0.753572 -1.486600 8 1 0 -2.616225 -1.698363 -1.356501 9 6 0 -1.168803 0.783759 1.409056 10 1 0 -0.256145 1.395886 1.649719 11 1 0 -1.920292 1.012631 2.217002 12 6 0 -0.826440 -0.697358 1.449990 13 1 0 -1.437662 -1.210248 2.242847 14 1 0 0.247669 -0.814775 1.760892 15 6 0 1.307458 1.248021 -0.304216 16 6 0 0.247850 0.642058 -1.124307 17 6 0 0.353422 -0.762009 -1.009738 18 6 0 1.576560 -1.011267 -0.169122 19 8 0 2.104367 0.215721 0.253553 20 1 0 -0.321484 1.207054 -1.857393 21 1 0 0.160484 -1.451359 -1.844248 22 8 0 1.644595 2.384368 -0.009585 23 8 0 2.162138 -2.018318 0.194148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305595 0.8619117 0.6640360 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6516368895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.006942 -0.004185 0.016783 Ang= -2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.452287160264E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=6.14D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.45D-02 Max=6.13D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.29D-02 Max=1.64D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.50D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.26D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.19D-04 Max=1.55D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.62D-05 Max=3.11D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=4.29D-06 Max=6.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.13D-07 Max=9.65D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.31D-07 Max=1.86D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=1.97D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.94D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 107.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002352626 -0.002220846 0.002963135 2 6 0.008071854 -0.003276501 -0.003475860 3 6 -0.003163747 -0.001875892 -0.000418830 4 6 -0.000525481 0.002518974 -0.001032123 5 1 0.002234223 -0.000120173 -0.001542823 6 1 0.000395996 -0.000039552 -0.000021377 7 1 -0.000305251 0.000011553 0.000212022 8 1 -0.000454145 -0.000196186 0.000486440 9 6 -0.000720004 0.000130804 0.001280152 10 1 0.000529727 -0.000009300 -0.000128935 11 1 -0.000235608 0.000244284 -0.000314932 12 6 0.000709618 0.000240536 0.000299598 13 1 -0.000803078 0.001076277 -0.000131373 14 1 -0.000433841 -0.001085697 0.000419932 15 6 0.001038121 -0.000060430 -0.000308393 16 6 -0.009527831 0.005954536 0.006325851 17 6 0.004282495 -0.001081307 -0.002584586 18 6 -0.000474531 -0.000089717 0.000058318 19 8 -0.000003710 0.000177459 0.000091442 20 1 0.003127680 -0.000029576 -0.002955048 21 1 -0.001461020 -0.000401520 0.000668123 22 8 -0.000145938 0.000210705 0.000183959 23 8 0.000217098 -0.000078432 -0.000074691 ------------------------------------------------------------------- Cartesian Forces: Max 0.009527831 RMS 0.002280306 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004577257 RMS 0.000654952 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07488 0.00082 0.00180 0.00355 0.00802 Eigenvalues --- 0.00986 0.01106 0.01204 0.01499 0.01613 Eigenvalues --- 0.01882 0.02276 0.02456 0.02572 0.02850 Eigenvalues --- 0.03177 0.03363 0.03449 0.03603 0.03754 Eigenvalues --- 0.03986 0.04261 0.04376 0.04740 0.04958 Eigenvalues --- 0.05711 0.06284 0.06682 0.07703 0.08282 Eigenvalues --- 0.08890 0.09269 0.11003 0.11179 0.11638 Eigenvalues --- 0.12418 0.14115 0.16225 0.16662 0.24446 Eigenvalues --- 0.28297 0.29926 0.31428 0.31657 0.32324 Eigenvalues --- 0.32695 0.34603 0.34950 0.35258 0.36178 Eigenvalues --- 0.36263 0.37040 0.38347 0.38929 0.39186 Eigenvalues --- 0.40045 0.42265 0.49698 0.53498 0.60606 Eigenvalues --- 0.67088 1.17225 1.184561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 R21 R1 D79 1 0.70558 0.39972 -0.14299 -0.14051 -0.12217 D3 D7 R9 D90 D89 1 -0.11952 0.11726 0.11676 0.11601 0.11383 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05216 -0.14051 -0.00215 -0.07488 2 R2 -0.00625 -0.01084 -0.00539 0.00082 3 R3 0.03500 -0.02849 0.00233 0.00180 4 R4 -0.29282 0.70558 -0.00396 0.00355 5 R5 0.06411 -0.09905 -0.00047 0.00802 6 R6 -0.00374 0.00058 -0.00128 0.00986 7 R7 0.02683 0.00389 -0.00013 0.01106 8 R8 -0.52644 0.39972 0.00029 0.01204 9 R9 -0.03442 0.11676 -0.00148 0.01499 10 R10 -0.00619 -0.00150 -0.00028 0.01613 11 R11 -0.00569 0.00138 0.00084 0.01882 12 R12 0.00220 -0.00037 0.00010 0.02276 13 R13 -0.01482 -0.00105 0.00010 0.02456 14 R14 0.01705 0.00662 -0.00046 0.02572 15 R15 0.16425 0.02693 -0.00019 0.02850 16 R16 -0.01367 0.00260 -0.00022 0.03177 17 R17 -0.01269 0.00029 0.00001 0.03363 18 R18 0.02122 0.03405 -0.00001 0.03449 19 R19 -0.01140 -0.00569 0.00009 0.03603 20 R20 -0.01048 -0.00690 -0.00014 0.03754 21 R21 0.06430 -0.14299 0.00022 0.03986 22 R22 0.00716 0.00218 -0.00005 0.04261 23 R23 0.00909 -0.01007 0.00006 0.04376 24 R24 -0.00182 -0.01805 -0.00005 0.04740 25 R25 -0.00181 0.00935 0.00000 0.04958 26 R26 -0.00999 -0.00322 -0.00003 0.05711 27 A1 -0.02334 0.02566 0.00011 0.06284 28 A2 -0.01889 0.04851 -0.00001 0.06682 29 A3 0.01528 -0.06427 0.00014 0.07703 30 A4 -0.01895 0.02120 -0.00020 0.08282 31 A5 0.04594 -0.02823 0.00009 0.08890 32 A6 0.04247 -0.06755 0.00030 0.09269 33 A7 -0.01545 0.01462 -0.00007 0.11003 34 A8 -0.01619 0.00945 -0.00017 0.11179 35 A9 0.05895 -0.01727 0.00000 0.11638 36 A10 -0.00750 -0.00940 -0.00022 0.12418 37 A11 0.03241 -0.02287 -0.00010 0.14115 38 A12 0.07644 -0.02211 0.00003 0.16225 39 A13 -0.02033 0.00685 -0.00012 0.16662 40 A14 0.00438 0.02089 0.00088 0.24446 41 A15 0.01968 -0.02664 0.00001 0.28297 42 A16 -0.01844 0.01754 0.00031 0.29926 43 A17 0.00700 0.02135 0.00023 0.31428 44 A18 0.01947 -0.03667 0.00011 0.31657 45 A19 0.00248 -0.00973 0.00030 0.32324 46 A20 -0.00199 -0.00787 0.00029 0.32695 47 A21 -0.02211 0.01747 0.00010 0.34603 48 A22 0.00493 0.00412 0.00073 0.34950 49 A23 0.00809 0.01446 -0.00002 0.35258 50 A24 0.01033 -0.01991 -0.00016 0.36178 51 A25 -0.05268 0.05850 -0.00022 0.36263 52 A26 -0.02217 0.00641 0.00054 0.37040 53 A27 0.00872 -0.02189 -0.00046 0.38347 54 A28 -0.00338 0.00954 -0.00069 0.38929 55 A29 0.00200 -0.00722 -0.00077 0.39186 56 A30 0.01446 0.00855 -0.00161 0.40045 57 A31 0.00182 0.00405 -0.00062 0.42265 58 A32 0.00135 -0.01344 -0.00154 0.49698 59 A33 -0.02704 0.00032 -0.00026 0.53498 60 A34 0.02569 0.01313 0.00005 0.60606 61 A35 0.00908 -0.03109 0.00178 0.67088 62 A36 0.03101 0.01754 0.00016 1.17225 63 A37 0.13968 -0.04759 0.00032 1.18456 64 A38 -0.01031 0.00903 0.000001000.00000 65 A39 -0.01250 -0.00798 0.000001000.00000 66 A40 -0.02664 0.01499 0.000001000.00000 67 A41 0.00321 -0.04306 0.000001000.00000 68 A42 0.02040 -0.05592 0.000001000.00000 69 A43 0.08632 -0.07063 0.000001000.00000 70 A44 -0.01100 0.03595 0.000001000.00000 71 A45 -0.05516 0.06135 0.000001000.00000 72 A46 -0.01376 0.02151 0.000001000.00000 73 A47 0.00490 -0.01473 0.000001000.00000 74 A48 -0.02166 0.01148 0.000001000.00000 75 A49 0.01676 0.00325 0.000001000.00000 76 A50 0.01597 -0.01360 0.000001000.00000 77 A51 -0.14328 0.07214 0.000001000.00000 78 D1 -0.00422 0.04922 0.000001000.00000 79 D2 0.04409 0.05785 0.000001000.00000 80 D3 0.10593 -0.11952 0.000001000.00000 81 D4 0.15423 -0.11089 0.000001000.00000 82 D5 0.05216 -0.01497 0.000001000.00000 83 D6 0.10046 -0.00634 0.000001000.00000 84 D7 -0.11912 0.11726 0.000001000.00000 85 D8 -0.12469 0.09644 0.000001000.00000 86 D9 -0.11945 0.09407 0.000001000.00000 87 D10 -0.01253 -0.04467 0.000001000.00000 88 D11 -0.01809 -0.06548 0.000001000.00000 89 D12 -0.01285 -0.06785 0.000001000.00000 90 D13 -0.08128 0.01616 0.000001000.00000 91 D14 -0.08685 -0.00465 0.000001000.00000 92 D15 -0.08161 -0.00702 0.000001000.00000 93 D16 -0.00925 0.01096 0.000001000.00000 94 D17 -0.01117 0.01042 0.000001000.00000 95 D18 0.00614 -0.00296 0.000001000.00000 96 D19 -0.01787 0.01207 0.000001000.00000 97 D20 -0.01979 0.01153 0.000001000.00000 98 D21 -0.00248 -0.00185 0.000001000.00000 99 D22 -0.00657 0.00119 0.000001000.00000 100 D23 -0.00849 0.00064 0.000001000.00000 101 D24 0.00882 -0.01273 0.000001000.00000 102 D25 0.05062 0.01963 0.000001000.00000 103 D26 0.01762 0.01243 0.000001000.00000 104 D27 -0.14752 0.09230 0.000001000.00000 105 D28 -0.18051 0.08509 0.000001000.00000 106 D29 -0.02103 0.05545 0.000001000.00000 107 D30 -0.05402 0.04825 0.000001000.00000 108 D31 0.11858 -0.06176 0.000001000.00000 109 D32 0.12462 -0.06622 0.000001000.00000 110 D33 0.12205 -0.08586 0.000001000.00000 111 D34 -0.07261 0.01099 0.000001000.00000 112 D35 -0.06656 0.00653 0.000001000.00000 113 D36 -0.06913 -0.01310 0.000001000.00000 114 D37 0.00292 -0.02826 0.000001000.00000 115 D38 0.00896 -0.03272 0.000001000.00000 116 D39 0.00639 -0.05235 0.000001000.00000 117 D40 -0.01033 0.00471 0.000001000.00000 118 D41 -0.00750 0.00866 0.000001000.00000 119 D42 -0.01235 0.01449 0.000001000.00000 120 D43 -0.00874 -0.00521 0.000001000.00000 121 D44 -0.00591 -0.00126 0.000001000.00000 122 D45 -0.01077 0.00457 0.000001000.00000 123 D46 -0.02603 0.01402 0.000001000.00000 124 D47 -0.02320 0.01797 0.000001000.00000 125 D48 -0.02805 0.02381 0.000001000.00000 126 D49 0.02863 0.01966 0.000001000.00000 127 D50 -0.01811 0.00434 0.000001000.00000 128 D51 0.06016 0.03056 0.000001000.00000 129 D52 0.01342 0.01523 0.000001000.00000 130 D53 0.06954 -0.02971 0.000001000.00000 131 D54 0.06799 -0.01789 0.000001000.00000 132 D55 0.04878 -0.00415 0.000001000.00000 133 D56 0.00881 -0.02542 0.000001000.00000 134 D57 0.01128 0.00373 0.000001000.00000 135 D58 -0.00024 -0.00197 0.000001000.00000 136 D59 0.01542 -0.03651 0.000001000.00000 137 D60 0.01789 -0.00736 0.000001000.00000 138 D61 0.00637 -0.01306 0.000001000.00000 139 D62 -0.00102 -0.03820 0.000001000.00000 140 D63 0.00145 -0.00905 0.000001000.00000 141 D64 -0.01007 -0.01476 0.000001000.00000 142 D65 0.06401 -0.04362 0.000001000.00000 143 D66 0.02237 0.00010 0.000001000.00000 144 D67 -0.01228 -0.00917 0.000001000.00000 145 D68 0.19327 -0.07709 0.000001000.00000 146 D69 0.02081 0.00327 0.000001000.00000 147 D70 -0.01385 -0.00600 0.000001000.00000 148 D71 0.19171 -0.07393 0.000001000.00000 149 D72 0.00633 -0.02371 0.000001000.00000 150 D73 0.00764 -0.02614 0.000001000.00000 151 D74 0.01245 -0.00533 0.000001000.00000 152 D75 -0.00700 0.05948 0.000001000.00000 153 D76 0.09703 -0.09841 0.000001000.00000 154 D77 0.03203 -0.02909 0.000001000.00000 155 D78 0.01258 0.03572 0.000001000.00000 156 D79 0.11661 -0.12217 0.000001000.00000 157 D80 -0.18413 0.03912 0.000001000.00000 158 D81 -0.20358 0.10393 0.000001000.00000 159 D82 -0.09956 -0.05395 0.000001000.00000 160 D83 -0.06123 0.04073 0.000001000.00000 161 D84 0.18370 -0.03935 0.000001000.00000 162 D85 -0.01631 0.00494 0.000001000.00000 163 D86 -0.01963 0.00713 0.000001000.00000 164 D87 -0.00851 -0.05197 0.000001000.00000 165 D88 -0.01183 -0.04978 0.000001000.00000 166 D89 -0.12543 0.11383 0.000001000.00000 167 D90 -0.12875 0.11601 0.000001000.00000 168 D91 0.00045 0.04877 0.000001000.00000 169 D92 0.00315 0.04699 0.000001000.00000 RFO step: Lambda0=6.162836553D-05 Lambda=-6.49566403D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.03606266 RMS(Int)= 0.00142181 Iteration 2 RMS(Cart)= 0.00168792 RMS(Int)= 0.00045372 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00045372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65405 0.00155 0.00000 -0.00478 -0.00461 2.64945 R2 2.09235 0.00020 0.00000 -0.00443 -0.00443 2.08793 R3 2.83190 0.00026 0.00000 -0.00651 -0.00656 2.82535 R4 3.69552 0.00121 0.00000 0.13437 0.13443 3.82995 R5 2.60973 0.00227 0.00000 0.01206 0.01215 2.62189 R6 2.08160 0.00002 0.00000 -0.00053 -0.00053 2.08107 R7 2.80094 0.00024 0.00000 0.00445 0.00505 2.80599 R8 4.57057 -0.00458 0.00000 -0.21756 -0.21771 4.35286 R9 2.64460 -0.00139 0.00000 -0.00613 -0.00585 2.63875 R10 2.07963 0.00002 0.00000 -0.00082 -0.00082 2.07881 R11 2.07748 0.00002 0.00000 -0.00011 -0.00011 2.07737 R12 2.12589 0.00020 0.00000 -0.00086 -0.00145 2.12444 R13 2.12953 -0.00001 0.00000 -0.00102 -0.00102 2.12851 R14 2.87375 -0.00012 0.00000 0.00073 0.00110 2.87485 R15 6.63823 -0.00004 0.00000 0.06396 0.06376 6.70199 R16 2.12564 0.00001 0.00000 0.00053 0.00053 2.12617 R17 2.12471 0.00003 0.00000 -0.00005 -0.00005 2.12466 R18 2.77893 0.00044 0.00000 0.01136 0.01140 2.79033 R19 2.68036 0.00019 0.00000 -0.00649 -0.00670 2.67366 R20 2.30806 0.00017 0.00000 -0.00069 -0.00069 2.30737 R21 2.66958 0.00213 0.00000 -0.00043 -0.00080 2.66878 R22 2.05344 0.00018 0.00000 0.00282 0.00311 2.05656 R23 2.84392 -0.00013 0.00000 -0.01082 -0.01072 2.83320 R24 2.07770 0.00010 0.00000 -0.00494 -0.00494 2.07275 R25 2.64746 0.00051 0.00000 0.00606 0.00589 2.65335 R26 2.30594 0.00012 0.00000 -0.00005 -0.00005 2.30590 A1 2.06563 0.00019 0.00000 0.01346 0.01300 2.07863 A2 2.07181 -0.00007 0.00000 0.00634 0.00511 2.07692 A3 1.68522 -0.00009 0.00000 -0.02420 -0.02408 1.66114 A4 1.98171 0.00024 0.00000 0.01441 0.01409 1.99581 A5 1.76155 -0.00009 0.00000 -0.00922 -0.00936 1.75219 A6 1.80785 -0.00043 0.00000 -0.02403 -0.02344 1.78441 A7 2.10520 0.00008 0.00000 0.00017 0.00047 2.10568 A8 2.12324 -0.00020 0.00000 -0.01092 -0.01314 2.11010 A9 1.52361 0.00108 0.00000 0.04293 0.04339 1.56701 A10 2.03141 -0.00008 0.00000 -0.00019 0.00034 2.03175 A11 1.76901 -0.00098 0.00000 -0.04218 -0.04276 1.72626 A12 1.62636 0.00072 0.00000 0.04427 0.04516 1.67152 A13 2.07593 -0.00028 0.00000 -0.00678 -0.00644 2.06949 A14 2.10669 0.00012 0.00000 -0.00047 -0.00071 2.10597 A15 2.09256 0.00013 0.00000 0.00536 0.00515 2.09772 A16 2.05999 0.00006 0.00000 -0.00194 -0.00143 2.05856 A17 2.10547 -0.00001 0.00000 0.00088 0.00064 2.10610 A18 2.10098 -0.00004 0.00000 0.00177 0.00153 2.10252 A19 1.91281 -0.00010 0.00000 -0.00024 -0.00015 1.91266 A20 1.88111 0.00012 0.00000 0.00157 0.00133 1.88244 A21 1.98795 -0.00012 0.00000 -0.00470 -0.00411 1.98385 A22 1.85159 0.00007 0.00000 0.00211 0.00231 1.85390 A23 1.91937 0.00008 0.00000 0.00094 0.00041 1.91978 A24 1.90566 -0.00005 0.00000 0.00082 0.00067 1.90634 A25 1.30993 0.00001 0.00000 -0.00682 -0.00750 1.30243 A26 1.98905 0.00003 0.00000 -0.00520 -0.00492 1.98414 A27 1.87551 0.00007 0.00000 -0.00009 -0.00029 1.87522 A28 1.92372 -0.00010 0.00000 0.00076 0.00077 1.92449 A29 1.91849 -0.00016 0.00000 -0.00157 -0.00173 1.91676 A30 1.90099 0.00012 0.00000 0.00542 0.00539 1.90638 A31 1.85103 0.00005 0.00000 0.00100 0.00105 1.85208 A32 1.90100 -0.00013 0.00000 0.00081 0.00086 1.90186 A33 2.37000 -0.00006 0.00000 -0.00583 -0.00586 2.36415 A34 2.01217 0.00019 0.00000 0.00502 0.00500 2.01717 A35 1.77810 0.00000 0.00000 -0.01371 -0.01308 1.76502 A36 1.83624 0.00008 0.00000 0.01777 0.01677 1.85301 A37 1.35776 0.00091 0.00000 0.06450 0.06507 1.42283 A38 1.88649 -0.00022 0.00000 -0.00596 -0.00603 1.88046 A39 2.14065 -0.00010 0.00000 -0.00916 -0.00968 2.13096 A40 2.22767 0.00005 0.00000 -0.00415 -0.00687 2.22080 A41 1.90265 -0.00020 0.00000 -0.00645 -0.00682 1.89583 A42 1.77631 0.00005 0.00000 -0.01610 -0.01554 1.76077 A43 1.68682 -0.00036 0.00000 -0.03028 -0.03014 1.65668 A44 1.84487 -0.00009 0.00000 0.00721 0.00701 1.85188 A45 2.15135 0.00025 0.00000 0.01491 0.01445 2.16580 A46 2.05188 0.00023 0.00000 0.01604 0.01513 2.06701 A47 1.90674 -0.00003 0.00000 -0.00101 -0.00087 1.90587 A48 2.33644 0.00012 0.00000 0.00630 0.00623 2.34267 A49 2.04000 -0.00009 0.00000 -0.00529 -0.00536 2.03465 A50 1.88294 0.00049 0.00000 0.00072 0.00049 1.88343 A51 0.85616 -0.00113 0.00000 -0.06699 -0.06617 0.78999 D1 -3.13135 0.00088 0.00000 0.06214 0.06207 -3.06928 D2 -0.18463 0.00093 0.00000 0.06638 0.06652 -0.11812 D3 0.63176 0.00019 0.00000 -0.00079 -0.00081 0.63095 D4 -2.70471 0.00024 0.00000 0.00345 0.00363 -2.70108 D5 -1.27793 0.00077 0.00000 0.04067 0.04011 -1.23783 D6 1.66878 0.00083 0.00000 0.04491 0.04455 1.71333 D7 -0.58124 -0.00039 0.00000 -0.00825 -0.00820 -0.58944 D8 1.54895 -0.00053 0.00000 -0.01370 -0.01378 1.53517 D9 -2.72466 -0.00050 0.00000 -0.01217 -0.01229 -2.73696 D10 -3.12971 -0.00104 0.00000 -0.06814 -0.06804 3.08544 D11 -0.99952 -0.00118 0.00000 -0.07359 -0.07361 -1.07313 D12 1.01005 -0.00115 0.00000 -0.07206 -0.07213 0.93792 D13 1.25902 -0.00080 0.00000 -0.05021 -0.04992 1.20911 D14 -2.89397 -0.00094 0.00000 -0.05566 -0.05549 -2.94946 D15 -0.88440 -0.00090 0.00000 -0.05413 -0.05401 -0.93841 D16 1.09007 -0.00030 0.00000 -0.01660 -0.01649 1.07358 D17 3.03370 -0.00045 0.00000 -0.01813 -0.01796 3.01574 D18 -1.15487 -0.00031 0.00000 -0.01468 -0.01451 -1.16938 D19 -3.08826 -0.00014 0.00000 -0.01185 -0.01183 -3.10009 D20 -1.14463 -0.00029 0.00000 -0.01338 -0.01331 -1.15793 D21 0.94998 -0.00015 0.00000 -0.00993 -0.00985 0.94013 D22 -1.03362 -0.00007 0.00000 -0.00795 -0.00781 -1.04143 D23 0.91001 -0.00022 0.00000 -0.00948 -0.00928 0.90073 D24 3.00462 -0.00008 0.00000 -0.00603 -0.00583 2.99879 D25 2.91303 -0.00011 0.00000 -0.00405 -0.00394 2.90909 D26 -0.09278 0.00015 0.00000 0.01153 0.01149 -0.08129 D27 -0.46729 -0.00114 0.00000 -0.05918 -0.05906 -0.52635 D28 2.81009 -0.00087 0.00000 -0.04360 -0.04363 2.76645 D29 1.13972 0.00038 0.00000 0.01953 0.01990 1.15962 D30 -1.86609 0.00064 0.00000 0.03510 0.03533 -1.83076 D31 2.62954 0.00085 0.00000 0.04492 0.04458 2.67412 D32 -1.64601 0.00094 0.00000 0.04813 0.04796 -1.59805 D33 0.47119 0.00090 0.00000 0.04726 0.04712 0.51830 D34 -0.74123 -0.00011 0.00000 -0.00788 -0.00819 -0.74941 D35 1.26641 -0.00002 0.00000 -0.00466 -0.00481 1.26160 D36 -2.89958 -0.00006 0.00000 -0.00553 -0.00565 -2.90523 D37 1.07995 -0.00085 0.00000 -0.03233 -0.03270 1.04725 D38 3.08758 -0.00076 0.00000 -0.02911 -0.02932 3.05826 D39 -1.07841 -0.00080 0.00000 -0.02998 -0.03016 -1.10857 D40 -2.96315 0.00022 0.00000 0.00055 -0.00022 -2.96337 D41 -0.99610 0.00001 0.00000 -0.00512 -0.00623 -1.00233 D42 1.20407 0.00022 0.00000 0.00086 0.00024 1.20431 D43 1.21336 -0.00002 0.00000 -0.00573 -0.00578 1.20758 D44 -3.10277 -0.00024 0.00000 -0.01141 -0.01179 -3.11457 D45 -0.90261 -0.00002 0.00000 -0.00542 -0.00532 -0.90792 D46 -0.84135 0.00004 0.00000 -0.00977 -0.00930 -0.85066 D47 1.12570 -0.00017 0.00000 -0.01545 -0.01532 1.11038 D48 -2.95732 0.00004 0.00000 -0.00946 -0.00885 -2.96616 D49 -0.10057 0.00058 0.00000 0.03676 0.03687 -0.06370 D50 -3.04781 0.00052 0.00000 0.03263 0.03254 -3.01526 D51 2.90636 0.00032 0.00000 0.02086 0.02106 2.92742 D52 -0.04088 0.00026 0.00000 0.01673 0.01673 -0.02415 D53 -0.55368 0.00108 0.00000 0.04722 0.04671 -0.50697 D54 -2.58010 0.00094 0.00000 0.04437 0.04398 -2.53612 D55 1.64443 0.00092 0.00000 0.04172 0.04166 1.68608 D56 0.04635 -0.00013 0.00000 -0.01578 -0.01592 0.03043 D57 -2.05999 -0.00012 0.00000 -0.01095 -0.01095 -2.07093 D58 2.20214 -0.00015 0.00000 -0.01435 -0.01430 2.18784 D59 -2.10845 0.00002 0.00000 -0.01278 -0.01305 -2.12150 D60 2.06840 0.00003 0.00000 -0.00794 -0.00808 2.06032 D61 0.04734 0.00000 0.00000 -0.01134 -0.01144 0.03590 D62 2.14985 -0.00008 0.00000 -0.01631 -0.01646 2.13339 D63 0.04351 -0.00007 0.00000 -0.01148 -0.01149 0.03202 D64 -1.97755 -0.00011 0.00000 -0.01488 -0.01484 -1.99239 D65 -1.73242 0.00010 0.00000 0.00282 0.00387 -1.72855 D66 1.98327 -0.00027 0.00000 -0.01129 -0.01201 1.97126 D67 0.05414 -0.00028 0.00000 -0.02304 -0.02294 0.03119 D68 -2.85126 0.00079 0.00000 0.05608 0.05611 -2.79515 D69 -1.16181 -0.00020 0.00000 -0.01224 -0.01282 -1.17463 D70 -3.09094 -0.00021 0.00000 -0.02399 -0.02375 -3.11469 D71 0.28685 0.00087 0.00000 0.05513 0.05531 0.34215 D72 -0.01349 0.00014 0.00000 0.01192 0.01182 -0.00167 D73 3.13079 0.00008 0.00000 0.01267 0.01247 -3.13993 D74 -0.06076 0.00027 0.00000 0.01579 0.01607 -0.04469 D75 -1.95845 0.00033 0.00000 0.03343 0.03334 -1.92511 D76 1.89171 -0.00023 0.00000 -0.02121 -0.02147 1.87024 D77 1.82857 0.00021 0.00000 0.00574 0.00617 1.83474 D78 -0.06912 0.00028 0.00000 0.02338 0.02344 -0.04568 D79 -2.50214 -0.00028 0.00000 -0.03125 -0.03137 -2.53351 D80 -1.56446 -0.00097 0.00000 -0.07939 -0.07864 -1.64310 D81 2.82103 -0.00090 0.00000 -0.06175 -0.06137 2.75966 D82 0.38801 -0.00146 0.00000 -0.11638 -0.11618 0.27183 D83 -1.18593 -0.00011 0.00000 -0.01077 -0.00945 -1.19538 D84 2.24039 0.00124 0.00000 0.08508 0.08586 2.32624 D85 -1.92420 0.00003 0.00000 -0.00553 -0.00544 -1.92964 D86 1.21674 0.00007 0.00000 -0.00473 -0.00463 1.21212 D87 0.06282 -0.00020 0.00000 -0.01650 -0.01669 0.04613 D88 -3.07942 -0.00016 0.00000 -0.01570 -0.01588 -3.09530 D89 2.54354 0.00034 0.00000 0.03416 0.03434 2.57788 D90 -0.59869 0.00039 0.00000 0.03496 0.03515 -0.56355 D91 -0.02986 0.00001 0.00000 0.00275 0.00288 -0.02698 D92 3.11225 -0.00002 0.00000 0.00210 0.00223 3.11448 Item Value Threshold Converged? Maximum Force 0.004577 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.198898 0.001800 NO RMS Displacement 0.036967 0.001200 NO Predicted change in Energy=-3.064014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207924 -1.430824 0.057215 2 6 0 -1.265268 1.286743 0.071846 3 6 0 -2.149927 0.616980 -0.761098 4 6 0 -2.154933 -0.779291 -0.745505 5 1 0 -1.149175 -2.533834 0.031059 6 1 0 -1.073164 2.362776 -0.062366 7 1 0 -2.730354 1.163828 -1.518853 8 1 0 -2.755223 -1.342673 -1.474001 9 6 0 -0.842473 0.696879 1.367272 10 1 0 0.173223 1.089554 1.646574 11 1 0 -1.551266 1.064328 2.161799 12 6 0 -0.831089 -0.824378 1.370824 13 1 0 -1.555856 -1.209549 2.140404 14 1 0 0.184467 -1.186306 1.689818 15 6 0 1.643216 0.832260 -0.293047 16 6 0 0.501344 0.454017 -1.149406 17 6 0 0.379737 -0.952390 -1.108136 18 6 0 1.513007 -1.443057 -0.257994 19 8 0 2.234490 -0.341829 0.230095 20 1 0 0.092140 1.128768 -1.898821 21 1 0 0.060774 -1.567126 -1.958697 22 8 0 2.167585 1.881973 0.044599 23 8 0 1.910785 -2.547440 0.075271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718212 0.000000 3 C 2.398021 1.387444 0.000000 4 C 1.402028 2.393338 1.396367 0.000000 5 H 1.104883 3.822559 3.399507 2.166339 0.000000 6 H 3.797876 1.101255 2.166899 3.392564 4.898091 7 H 3.396175 2.166081 1.100060 2.169076 4.309880 8 H 2.178653 3.394619 2.171371 1.099297 2.502691 9 C 2.525257 1.484865 2.499155 2.892310 3.509563 10 H 3.284195 2.141941 3.378940 3.825564 4.181814 11 H 3.282217 2.121125 3.016926 3.495106 4.201012 12 C 1.495109 2.516483 2.891701 2.496687 2.195083 13 H 2.123605 3.254973 3.479632 2.978672 2.523580 14 H 2.159615 3.291738 3.835130 3.401361 2.519109 15 C 3.656943 2.966308 3.827970 4.150634 4.385554 16 C 2.816053 2.303434 2.684507 2.956348 3.611781 17 C 2.026723 3.018629 2.997091 2.566324 2.477156 18 C 2.739155 3.908889 4.232487 3.759261 2.891463 19 O 3.614694 3.863366 4.596182 4.517766 4.036544 20 H 3.473867 2.398133 2.565775 3.165464 4.322031 21 H 2.385806 3.745138 3.330429 2.646106 2.521434 22 O 4.729571 3.484182 4.570587 5.137194 5.522720 23 O 3.312627 4.978783 5.215596 4.508890 3.060309 6 7 8 9 10 6 H 0.000000 7 H 2.510998 0.000000 8 H 4.307249 2.507026 0.000000 9 C 2.207328 3.480209 3.986379 0.000000 10 H 2.468815 4.296068 4.922349 1.124207 0.000000 11 H 2.619439 3.866180 4.523518 1.126358 1.799988 12 C 3.502939 3.988785 3.473320 1.521303 2.178948 13 H 4.224535 4.516916 3.810529 2.177410 2.918811 14 H 4.153044 4.931012 4.321571 2.169108 2.276299 15 C 3.126406 4.554191 5.046906 2.992263 2.447286 16 C 2.702609 3.329294 3.733455 2.863301 2.886014 17 C 3.767610 3.784143 3.180276 3.215825 3.435203 18 C 4.605531 5.137288 4.439205 3.573387 3.440424 19 O 4.282639 5.474988 5.366831 3.440899 2.881682 20 H 2.500656 2.848171 3.794202 3.424528 3.546539 21 H 4.508438 3.929627 2.866208 4.123547 4.479796 22 O 3.277967 5.191331 6.077708 3.494905 2.678009 23 O 5.747444 6.152635 5.061950 4.446942 4.326181 11 12 13 14 15 11 H 0.000000 12 C 2.170601 0.000000 13 H 2.273982 1.125121 0.000000 14 H 2.881127 1.124323 1.797858 0.000000 15 C 4.035449 3.411026 4.508295 3.183443 0.000000 16 C 3.943319 3.124296 4.221655 3.294277 1.476581 17 C 4.299815 2.761835 3.790206 2.814497 2.333609 18 C 4.640275 2.920718 3.901891 2.371689 2.279309 19 O 4.476685 3.306341 4.332313 2.654529 1.414838 20 H 4.381047 3.918891 4.949642 4.271583 2.252169 21 H 5.147981 3.526018 4.420858 3.670420 3.321982 22 O 4.356712 4.251500 5.273890 4.006724 1.221010 23 O 5.420726 3.487875 4.251155 2.727566 3.410223 16 17 18 19 20 16 C 0.000000 17 C 1.412258 0.000000 18 C 2.327437 1.499266 0.000000 19 O 2.353760 2.367226 1.404091 0.000000 20 H 1.088283 2.244797 3.365332 3.359256 0.000000 21 H 2.221277 1.096854 2.239813 3.319217 2.696741 22 O 2.498212 3.543842 3.402331 2.232528 2.941372 23 O 3.534840 2.507737 1.220227 2.234609 4.551814 21 22 23 21 H 0.000000 22 O 4.510890 0.000000 23 O 2.919003 4.436957 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 -1.178610 -1.399615 0.155084 2 6 0 -1.591837 1.286739 0.117379 3 6 0 -2.390460 0.489365 -0.689712 4 6 0 -2.212051 -0.894891 -0.646748 5 1 0 -0.975956 -2.485741 0.149675 6 1 0 -1.544121 2.375566 -0.040552 7 1 0 -3.046261 0.939285 -1.449730 8 1 0 -2.741543 -1.547370 -1.355525 9 6 0 -1.080490 0.784963 1.417983 10 1 0 -0.121961 1.313096 1.675159 11 1 0 -1.822216 1.073232 2.215119 12 6 0 -0.869573 -0.721284 1.451122 13 1 0 -1.528673 -1.181605 2.238261 14 1 0 0.188278 -0.940262 1.762736 15 6 0 1.346761 1.209357 -0.279656 16 6 0 0.254649 0.666750 -1.112219 17 6 0 0.319097 -0.742275 -1.041739 18 6 0 1.516613 -1.062158 -0.198278 19 8 0 2.092921 0.134176 0.257930 20 1 0 -0.248107 1.266039 -1.868823 21 1 0 0.073821 -1.411409 -1.875519 22 8 0 1.732707 2.325625 0.029947 23 8 0 2.059641 -2.097618 0.150860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265446 0.8737527 0.6703991 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3399374928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.010109 -0.002097 0.022630 Ang= -2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.481481673270E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=5.52D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.10D-02 Max=4.81D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.13D-02 Max=1.51D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.30D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.14D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.10D-04 Max=1.38D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.39D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=4.12D-06 Max=3.52D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 55 RMS=6.52D-07 Max=7.33D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.07D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=1.91D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.25D-09 Max=4.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 104.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001296779 -0.001787187 0.002246918 2 6 0.006795624 -0.002860867 -0.002448620 3 6 -0.002884120 -0.001538102 -0.000546061 4 6 -0.000527611 0.002419209 -0.001306528 5 1 0.001955501 -0.000116438 -0.001398257 6 1 -0.000058840 0.000167543 0.000280103 7 1 -0.000312477 0.000026226 0.000206241 8 1 -0.000453867 -0.000169598 0.000443093 9 6 -0.000728913 0.000204026 0.001011223 10 1 0.000503324 0.000076475 0.000550845 11 1 -0.000244003 0.000179339 -0.000323698 12 6 0.000711429 0.000265630 0.000291121 13 1 -0.000579960 0.000928441 -0.000050875 14 1 -0.000360055 -0.000850344 0.000253854 15 6 0.000997028 -0.000066386 -0.000499878 16 6 -0.008640446 0.005502491 0.005328425 17 6 0.003440597 -0.001951215 -0.001620895 18 6 -0.000378195 -0.000106486 -0.000100685 19 8 0.000026612 0.000123080 0.000136091 20 1 0.003354588 -0.000186604 -0.003203458 21 1 -0.001405702 -0.000378473 0.000607299 22 8 -0.000090157 0.000273352 0.000138512 23 8 0.000176424 -0.000154114 0.000005231 ------------------------------------------------------------------- Cartesian Forces: Max 0.008640446 RMS 0.002007073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003196534 RMS 0.000552269 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 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 --- -0.07438 0.00174 0.00281 0.00501 0.00806 Eigenvalues --- 0.01128 0.01134 0.01208 0.01600 0.01632 Eigenvalues --- 0.02028 0.02211 0.02366 0.02592 0.02925 Eigenvalues --- 0.03209 0.03366 0.03404 0.03664 0.03772 Eigenvalues --- 0.03896 0.04205 0.04540 0.04779 0.05221 Eigenvalues --- 0.05689 0.06256 0.06523 0.07685 0.08261 Eigenvalues --- 0.08908 0.09042 0.11019 0.11124 0.11608 Eigenvalues --- 0.12406 0.14150 0.16097 0.16658 0.24484 Eigenvalues --- 0.27902 0.29909 0.31315 0.31610 0.32237 Eigenvalues --- 0.33099 0.34715 0.34884 0.35298 0.36196 Eigenvalues --- 0.36302 0.37196 0.38359 0.38861 0.39074 Eigenvalues --- 0.40073 0.42307 0.49789 0.53051 0.60426 Eigenvalues --- 0.67172 1.17449 1.185201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 R21 R1 D79 1 0.67009 0.44328 -0.14830 -0.14094 -0.12517 R9 D3 D7 R5 D4 1 0.12476 -0.12022 0.11665 -0.11464 -0.11450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05733 -0.14094 -0.00284 -0.07438 2 R2 -0.00570 -0.00693 -0.00051 0.00174 3 R3 0.03678 -0.02222 0.00230 0.00281 4 R4 -0.33315 0.67009 -0.00462 0.00501 5 R5 0.06570 -0.11464 -0.00038 0.00806 6 R6 -0.00396 0.00042 0.00088 0.01128 7 R7 0.03077 -0.00094 -0.00053 0.01134 8 R8 -0.49476 0.44328 0.00038 0.01208 9 R9 -0.03500 0.12476 -0.00094 0.01600 10 R10 -0.00651 -0.00062 -0.00029 0.01632 11 R11 -0.00615 0.00134 -0.00098 0.02028 12 R12 -0.00005 0.00115 0.00013 0.02211 13 R13 -0.01581 -0.00011 -0.00013 0.02366 14 R14 0.01797 0.00700 -0.00029 0.02592 15 R15 0.15289 0.02412 -0.00037 0.02925 16 R16 -0.01498 0.00218 -0.00018 0.03209 17 R17 -0.01375 -0.00004 -0.00004 0.03366 18 R18 0.02007 0.02710 -0.00003 0.03404 19 R19 -0.00985 -0.00275 0.00007 0.03664 20 R20 -0.01123 -0.00565 -0.00009 0.03772 21 R21 0.06810 -0.14830 0.00012 0.03896 22 R22 0.00695 -0.00078 -0.00003 0.04205 23 R23 0.01199 -0.00331 0.00003 0.04540 24 R24 -0.00079 -0.01404 -0.00002 0.04779 25 R25 -0.00292 0.00677 0.00012 0.05221 26 R26 -0.01086 -0.00332 0.00002 0.05689 27 A1 -0.02415 0.02189 -0.00001 0.06256 28 A2 -0.02340 0.04267 -0.00013 0.06523 29 A3 0.02565 -0.05832 -0.00018 0.07685 30 A4 -0.01882 0.01454 -0.00021 0.08261 31 A5 0.04955 -0.02408 0.00015 0.08908 32 A6 0.04901 -0.06452 0.00035 0.09042 33 A7 -0.01735 0.01547 -0.00003 0.11019 34 A8 -0.02274 0.01604 -0.00013 0.11124 35 A9 0.05543 -0.02362 0.00002 0.11608 36 A10 -0.00905 -0.00802 -0.00032 0.12406 37 A11 0.04510 -0.02448 -0.00017 0.14150 38 A12 0.07122 -0.03325 -0.00003 0.16097 39 A13 -0.02006 0.01060 -0.00012 0.16658 40 A14 0.00504 0.02164 0.00083 0.24484 41 A15 0.02014 -0.03118 -0.00011 0.27902 42 A16 -0.01855 0.01845 0.00046 0.29909 43 A17 0.00696 0.02139 0.00021 0.31315 44 A18 0.02009 -0.03814 0.00005 0.31610 45 A19 0.00275 -0.00609 0.00014 0.32237 46 A20 -0.00228 -0.01393 0.00032 0.33099 47 A21 -0.02051 0.01910 0.00053 0.34715 48 A22 0.00475 0.00400 -0.00052 0.34884 49 A23 0.00643 0.01394 0.00002 0.35298 50 A24 0.01042 -0.01865 -0.00023 0.36196 51 A25 -0.05256 0.06017 -0.00018 0.36302 52 A26 -0.02338 0.00925 0.00032 0.37196 53 A27 0.00882 -0.02079 -0.00055 0.38359 54 A28 -0.00270 0.00773 -0.00096 0.38861 55 A29 0.00345 -0.01010 -0.00058 0.39074 56 A30 0.01372 0.00880 -0.00167 0.40073 57 A31 0.00159 0.00422 0.00061 0.42307 58 A32 0.00096 -0.01371 -0.00142 0.49789 59 A33 -0.02779 0.00212 -0.00017 0.53051 60 A34 0.02682 0.01159 0.00002 0.60426 61 A35 0.01922 -0.03472 0.00194 0.67172 62 A36 0.02593 0.01010 0.00015 1.17449 63 A37 0.13472 -0.05394 0.00044 1.18520 64 A38 -0.01002 0.01286 0.000001000.00000 65 A39 -0.01860 -0.00730 0.000001000.00000 66 A40 -0.03695 0.02166 0.000001000.00000 67 A41 0.00593 -0.03682 0.000001000.00000 68 A42 0.03083 -0.05374 0.000001000.00000 69 A43 0.09262 -0.06838 0.000001000.00000 70 A44 -0.01227 0.03286 0.000001000.00000 71 A45 -0.05778 0.05447 0.000001000.00000 72 A46 -0.01668 0.01586 0.000001000.00000 73 A47 0.00436 -0.01520 0.000001000.00000 74 A48 -0.02455 0.00962 0.000001000.00000 75 A49 0.02020 0.00558 0.000001000.00000 76 A50 0.01734 -0.01484 0.000001000.00000 77 A51 -0.13071 0.07791 0.000001000.00000 78 D1 -0.02077 0.03750 0.000001000.00000 79 D2 0.03142 0.04322 0.000001000.00000 80 D3 0.11364 -0.12022 0.000001000.00000 81 D4 0.16583 -0.11450 0.000001000.00000 82 D5 0.04674 -0.02037 0.000001000.00000 83 D6 0.09893 -0.01464 0.000001000.00000 84 D7 -0.12370 0.11665 0.000001000.00000 85 D8 -0.12805 0.09503 0.000001000.00000 86 D9 -0.12266 0.09250 0.000001000.00000 87 D10 0.00615 -0.03562 0.000001000.00000 88 D11 0.00181 -0.05724 0.000001000.00000 89 D12 0.00719 -0.05977 0.000001000.00000 90 D13 -0.07089 0.02193 0.000001000.00000 91 D14 -0.07523 0.00030 0.000001000.00000 92 D15 -0.06985 -0.00222 0.000001000.00000 93 D16 -0.00876 0.00968 0.000001000.00000 94 D17 -0.00689 0.01019 0.000001000.00000 95 D18 0.00754 -0.00333 0.000001000.00000 96 D19 -0.01632 0.01163 0.000001000.00000 97 D20 -0.01445 0.01214 0.000001000.00000 98 D21 -0.00003 -0.00137 0.000001000.00000 99 D22 -0.00371 -0.00186 0.000001000.00000 100 D23 -0.00184 -0.00134 0.000001000.00000 101 D24 0.01259 -0.01486 0.000001000.00000 102 D25 0.05633 0.00988 0.000001000.00000 103 D26 0.01615 0.00473 0.000001000.00000 104 D27 -0.14287 0.10303 0.000001000.00000 105 D28 -0.18304 0.09789 0.000001000.00000 106 D29 -0.02785 0.05105 0.000001000.00000 107 D30 -0.06802 0.04591 0.000001000.00000 108 D31 0.11585 -0.06977 0.000001000.00000 109 D32 0.12167 -0.07582 0.000001000.00000 110 D33 0.12006 -0.09704 0.000001000.00000 111 D34 -0.07649 0.02321 0.000001000.00000 112 D35 -0.07068 0.01716 0.000001000.00000 113 D36 -0.07228 -0.00406 0.000001000.00000 114 D37 0.01079 -0.02410 0.000001000.00000 115 D38 0.01661 -0.03016 0.000001000.00000 116 D39 0.01501 -0.05138 0.000001000.00000 117 D40 -0.01310 0.00267 0.000001000.00000 118 D41 -0.00786 0.00638 0.000001000.00000 119 D42 -0.01187 0.01574 0.000001000.00000 120 D43 -0.00953 -0.00658 0.000001000.00000 121 D44 -0.00430 -0.00287 0.000001000.00000 122 D45 -0.00831 0.00648 0.000001000.00000 123 D46 -0.02556 0.01421 0.000001000.00000 124 D47 -0.02032 0.01792 0.000001000.00000 125 D48 -0.02433 0.02727 0.000001000.00000 126 D49 0.02187 0.01328 0.000001000.00000 127 D50 -0.02873 0.00081 0.000001000.00000 128 D51 0.06052 0.02309 0.000001000.00000 129 D52 0.00992 0.01063 0.000001000.00000 130 D53 0.05771 -0.03830 0.000001000.00000 131 D54 0.05644 -0.02107 0.000001000.00000 132 D55 0.03802 -0.00852 0.000001000.00000 133 D56 0.00987 -0.01620 0.000001000.00000 134 D57 0.01185 0.01152 0.000001000.00000 135 D58 0.00016 0.00711 0.000001000.00000 136 D59 0.01619 -0.03268 0.000001000.00000 137 D60 0.01817 -0.00497 0.000001000.00000 138 D61 0.00648 -0.00938 0.000001000.00000 139 D62 0.00080 -0.03465 0.000001000.00000 140 D63 0.00278 -0.00693 0.000001000.00000 141 D64 -0.00891 -0.01134 0.000001000.00000 142 D65 0.07623 -0.04781 0.000001000.00000 143 D66 0.02568 0.00127 0.000001000.00000 144 D67 -0.00759 0.00039 0.000001000.00000 145 D68 0.19504 -0.08564 0.000001000.00000 146 D69 0.02496 0.00267 0.000001000.00000 147 D70 -0.00832 0.00179 0.000001000.00000 148 D71 0.19432 -0.08423 0.000001000.00000 149 D72 0.00383 -0.02921 0.000001000.00000 150 D73 0.00453 -0.03029 0.000001000.00000 151 D74 0.01119 -0.00520 0.000001000.00000 152 D75 -0.02068 0.05613 0.000001000.00000 153 D76 0.10638 -0.09563 0.000001000.00000 154 D77 0.03986 -0.03474 0.000001000.00000 155 D78 0.00798 0.02659 0.000001000.00000 156 D79 0.13505 -0.12517 0.000001000.00000 157 D80 -0.17158 0.05010 0.000001000.00000 158 D81 -0.20345 0.11143 0.000001000.00000 159 D82 -0.07639 -0.04033 0.000001000.00000 160 D83 -0.05987 0.04361 0.000001000.00000 161 D84 0.17839 -0.05682 0.000001000.00000 162 D85 -0.02024 0.00475 0.000001000.00000 163 D86 -0.02359 0.00693 0.000001000.00000 164 D87 -0.00562 -0.04586 0.000001000.00000 165 D88 -0.00897 -0.04368 0.000001000.00000 166 D89 -0.14251 0.11230 0.000001000.00000 167 D90 -0.14586 0.11448 0.000001000.00000 168 D91 0.00040 0.04772 0.000001000.00000 169 D92 0.00308 0.04598 0.000001000.00000 RFO step: Lambda0=1.086202865D-04 Lambda=-3.58048411D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.03321384 RMS(Int)= 0.00082995 Iteration 2 RMS(Cart)= 0.00082301 RMS(Int)= 0.00054277 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00054277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64945 0.00178 0.00000 -0.00674 -0.00663 2.64282 R2 2.08793 0.00025 0.00000 -0.00363 -0.00363 2.08429 R3 2.82535 0.00039 0.00000 -0.00635 -0.00642 2.81892 R4 3.82995 0.00023 0.00000 0.15243 0.15252 3.98247 R5 2.62189 0.00226 0.00000 0.01038 0.01037 2.63226 R6 2.08107 0.00012 0.00000 0.00040 0.00040 2.08147 R7 2.80599 0.00012 0.00000 0.00508 0.00584 2.81183 R8 4.35286 -0.00320 0.00000 -0.17302 -0.17274 4.18012 R9 2.63875 -0.00119 0.00000 -0.00271 -0.00260 2.63615 R10 2.07881 0.00004 0.00000 -0.00078 -0.00078 2.07803 R11 2.07737 0.00004 0.00000 0.00010 0.00010 2.07747 R12 2.12444 0.00025 0.00000 -0.00046 -0.00126 2.12318 R13 2.12851 -0.00002 0.00000 -0.00064 -0.00064 2.12787 R14 2.87485 -0.00009 0.00000 0.00085 0.00112 2.87597 R15 6.70199 0.00053 0.00000 0.11404 0.11359 6.81557 R16 2.12617 0.00002 0.00000 0.00100 0.00100 2.12717 R17 2.12466 0.00002 0.00000 -0.00027 -0.00027 2.12440 R18 2.79033 0.00034 0.00000 0.01246 0.01254 2.80288 R19 2.67366 0.00031 0.00000 -0.00608 -0.00639 2.66726 R20 2.30737 0.00023 0.00000 -0.00065 -0.00065 2.30672 R21 2.66878 0.00241 0.00000 -0.00106 -0.00105 2.66773 R22 2.05656 0.00013 0.00000 0.00409 0.00458 2.06114 R23 2.83320 -0.00012 0.00000 -0.01221 -0.01208 2.82112 R24 2.07275 0.00015 0.00000 -0.00499 -0.00499 2.06777 R25 2.65335 0.00056 0.00000 0.00634 0.00605 2.65940 R26 2.30590 0.00020 0.00000 0.00022 0.00022 2.30611 A1 2.07863 0.00018 0.00000 0.01527 0.01432 2.09295 A2 2.07692 -0.00019 0.00000 0.00673 0.00547 2.08238 A3 1.66114 0.00006 0.00000 -0.02514 -0.02516 1.63598 A4 1.99581 0.00026 0.00000 0.01621 0.01544 2.01124 A5 1.75219 -0.00030 0.00000 -0.02228 -0.02223 1.72995 A6 1.78441 -0.00025 0.00000 -0.02394 -0.02322 1.76120 A7 2.10568 0.00005 0.00000 -0.00055 -0.00068 2.10500 A8 2.11010 -0.00018 0.00000 -0.01233 -0.01438 2.09572 A9 1.56701 0.00083 0.00000 0.03592 0.03616 1.60316 A10 2.03175 -0.00012 0.00000 -0.00322 -0.00302 2.02873 A11 1.72626 -0.00054 0.00000 -0.02382 -0.02432 1.70194 A12 1.67152 0.00056 0.00000 0.04348 0.04454 1.71606 A13 2.06949 -0.00026 0.00000 -0.00579 -0.00541 2.06408 A14 2.10597 0.00013 0.00000 0.00042 0.00018 2.10615 A15 2.09772 0.00011 0.00000 0.00384 0.00365 2.10137 A16 2.05856 0.00006 0.00000 0.00052 0.00104 2.05960 A17 2.10610 -0.00002 0.00000 0.00078 0.00051 2.10662 A18 2.10252 -0.00001 0.00000 0.00061 0.00032 2.10284 A19 1.91266 -0.00004 0.00000 0.00352 0.00387 1.91653 A20 1.88244 0.00002 0.00000 -0.00260 -0.00288 1.87956 A21 1.98385 -0.00005 0.00000 -0.00303 -0.00249 1.98136 A22 1.85390 0.00008 0.00000 0.00168 0.00185 1.85575 A23 1.91978 0.00001 0.00000 0.00068 -0.00009 1.91969 A24 1.90634 -0.00002 0.00000 -0.00002 -0.00004 1.90629 A25 1.30243 -0.00001 0.00000 -0.00718 -0.00789 1.29454 A26 1.98414 0.00010 0.00000 -0.00293 -0.00260 1.98154 A27 1.87522 0.00008 0.00000 -0.00106 -0.00133 1.87389 A28 1.92449 -0.00014 0.00000 0.00009 0.00012 1.92461 A29 1.91676 -0.00024 0.00000 -0.00542 -0.00550 1.91126 A30 1.90638 0.00013 0.00000 0.00766 0.00754 1.91392 A31 1.85208 0.00006 0.00000 0.00172 0.00179 1.85386 A32 1.90186 -0.00013 0.00000 0.00076 0.00094 1.90279 A33 2.36415 -0.00008 0.00000 -0.00619 -0.00627 2.35787 A34 2.01717 0.00021 0.00000 0.00543 0.00534 2.02251 A35 1.76502 0.00014 0.00000 -0.01377 -0.01294 1.75207 A36 1.85301 -0.00011 0.00000 0.01422 0.01321 1.86622 A37 1.42283 0.00097 0.00000 0.08102 0.08178 1.50461 A38 1.88046 -0.00022 0.00000 -0.00712 -0.00737 1.87309 A39 2.13096 -0.00015 0.00000 -0.01350 -0.01441 2.11655 A40 2.22080 0.00001 0.00000 -0.01009 -0.01367 2.20713 A41 1.89583 -0.00014 0.00000 -0.00968 -0.00999 1.88584 A42 1.76077 0.00011 0.00000 -0.01579 -0.01511 1.74566 A43 1.65668 -0.00038 0.00000 -0.04284 -0.04264 1.61404 A44 1.85188 -0.00012 0.00000 0.00853 0.00822 1.86010 A45 2.16580 0.00022 0.00000 0.01812 0.01709 2.18289 A46 2.06701 0.00020 0.00000 0.01967 0.01825 2.08527 A47 1.90587 -0.00004 0.00000 -0.00133 -0.00109 1.90478 A48 2.34267 0.00010 0.00000 0.00659 0.00647 2.34914 A49 2.03465 -0.00006 0.00000 -0.00526 -0.00538 2.02927 A50 1.88343 0.00053 0.00000 0.00052 0.00024 1.88368 A51 0.78999 -0.00096 0.00000 -0.07095 -0.07014 0.71985 D1 -3.06928 0.00066 0.00000 0.06727 0.06733 -3.00194 D2 -0.11812 0.00082 0.00000 0.07853 0.07876 -0.03936 D3 0.63095 0.00008 0.00000 -0.01178 -0.01170 0.61925 D4 -2.70108 0.00025 0.00000 -0.00051 -0.00027 -2.70135 D5 -1.23783 0.00039 0.00000 0.02981 0.02931 -1.20851 D6 1.71333 0.00055 0.00000 0.04108 0.04074 1.75407 D7 -0.58944 -0.00029 0.00000 0.00229 0.00227 -0.58717 D8 1.53517 -0.00047 0.00000 -0.00720 -0.00726 1.52791 D9 -2.73696 -0.00043 0.00000 -0.00570 -0.00582 -2.74278 D10 3.08544 -0.00083 0.00000 -0.07305 -0.07304 3.01240 D11 -1.07313 -0.00101 0.00000 -0.08254 -0.08257 -1.15570 D12 0.93792 -0.00096 0.00000 -0.08104 -0.08113 0.85679 D13 1.20911 -0.00044 0.00000 -0.04024 -0.04014 1.16897 D14 -2.94946 -0.00062 0.00000 -0.04973 -0.04968 -2.99914 D15 -0.93841 -0.00058 0.00000 -0.04823 -0.04823 -0.98664 D16 1.07358 -0.00026 0.00000 -0.01955 -0.01940 1.05418 D17 3.01574 -0.00040 0.00000 -0.02026 -0.02006 2.99568 D18 -1.16938 -0.00027 0.00000 -0.01482 -0.01469 -1.18407 D19 -3.10009 -0.00012 0.00000 -0.01521 -0.01514 -3.11523 D20 -1.15793 -0.00026 0.00000 -0.01592 -0.01580 -1.17374 D21 0.94013 -0.00013 0.00000 -0.01048 -0.01043 0.92969 D22 -1.04143 -0.00002 0.00000 -0.01319 -0.01294 -1.05437 D23 0.90073 -0.00016 0.00000 -0.01389 -0.01360 0.88712 D24 2.99879 -0.00003 0.00000 -0.00846 -0.00824 2.99056 D25 2.90909 0.00008 0.00000 0.01426 0.01431 2.92340 D26 -0.08129 0.00023 0.00000 0.02544 0.02540 -0.05589 D27 -0.52635 -0.00094 0.00000 -0.05106 -0.05107 -0.57742 D28 2.76645 -0.00078 0.00000 -0.03988 -0.03997 2.72648 D29 1.15962 0.00021 0.00000 0.02051 0.02097 1.18059 D30 -1.83076 0.00036 0.00000 0.03169 0.03206 -1.79870 D31 2.67412 0.00070 0.00000 0.04099 0.04061 2.71474 D32 -1.59805 0.00078 0.00000 0.04341 0.04325 -1.55480 D33 0.51830 0.00075 0.00000 0.03959 0.03957 0.55787 D34 -0.74941 -0.00025 0.00000 -0.02117 -0.02151 -0.77093 D35 1.26160 -0.00016 0.00000 -0.01875 -0.01888 1.24272 D36 -2.90523 -0.00020 0.00000 -0.02257 -0.02256 -2.92779 D37 1.04725 -0.00059 0.00000 -0.02579 -0.02614 1.02111 D38 3.05826 -0.00050 0.00000 -0.02338 -0.02350 3.03476 D39 -1.10857 -0.00054 0.00000 -0.02720 -0.02718 -1.13575 D40 -2.96337 0.00011 0.00000 -0.00513 -0.00573 -2.96909 D41 -1.00233 -0.00012 0.00000 -0.01362 -0.01463 -1.01696 D42 1.20431 0.00013 0.00000 -0.00343 -0.00403 1.20028 D43 1.20758 -0.00005 0.00000 -0.00891 -0.00892 1.19867 D44 -3.11457 -0.00027 0.00000 -0.01740 -0.01782 -3.13239 D45 -0.90792 -0.00002 0.00000 -0.00721 -0.00722 -0.91515 D46 -0.85066 0.00006 0.00000 -0.01093 -0.01073 -0.86139 D47 1.11038 -0.00016 0.00000 -0.01942 -0.01963 1.09074 D48 -2.96616 0.00008 0.00000 -0.00923 -0.00903 -2.97520 D49 -0.06370 0.00047 0.00000 0.03827 0.03844 -0.02526 D50 -3.01526 0.00031 0.00000 0.02701 0.02702 -2.98825 D51 2.92742 0.00032 0.00000 0.02685 0.02707 2.95448 D52 -0.02415 0.00016 0.00000 0.01558 0.01565 -0.00850 D53 -0.50697 0.00070 0.00000 0.03513 0.03460 -0.47237 D54 -2.53612 0.00065 0.00000 0.03551 0.03504 -2.50108 D55 1.68608 0.00062 0.00000 0.03423 0.03409 1.72018 D56 0.03043 -0.00011 0.00000 -0.01752 -0.01765 0.01279 D57 -2.07093 -0.00010 0.00000 -0.01028 -0.01028 -2.08122 D58 2.18784 -0.00012 0.00000 -0.01367 -0.01361 2.17423 D59 -2.12150 -0.00003 0.00000 -0.02046 -0.02084 -2.14235 D60 2.06032 -0.00002 0.00000 -0.01322 -0.01348 2.04683 D61 0.03590 -0.00004 0.00000 -0.01661 -0.01681 0.01909 D62 2.13339 -0.00012 0.00000 -0.02286 -0.02300 2.11039 D63 0.03202 -0.00012 0.00000 -0.01562 -0.01564 0.01638 D64 -1.99239 -0.00013 0.00000 -0.01902 -0.01897 -2.01136 D65 -1.72855 0.00030 0.00000 0.01209 0.01342 -1.71513 D66 1.97126 -0.00041 0.00000 -0.01844 -0.01915 1.95211 D67 0.03119 -0.00028 0.00000 -0.02596 -0.02589 0.00530 D68 -2.79515 0.00080 0.00000 0.06740 0.06752 -2.72763 D69 -1.17463 -0.00033 0.00000 -0.01851 -0.01908 -1.19371 D70 -3.11469 -0.00020 0.00000 -0.02603 -0.02583 -3.14051 D71 0.34215 0.00088 0.00000 0.06734 0.06758 0.40974 D72 -0.00167 0.00014 0.00000 0.01244 0.01239 0.01071 D73 -3.13993 0.00008 0.00000 0.01253 0.01237 -3.12756 D74 -0.04469 0.00026 0.00000 0.02172 0.02199 -0.02270 D75 -1.92511 0.00025 0.00000 0.03977 0.03957 -1.88554 D76 1.87024 -0.00024 0.00000 -0.03330 -0.03382 1.83642 D77 1.83474 0.00028 0.00000 0.00941 0.00999 1.84474 D78 -0.04568 0.00027 0.00000 0.02747 0.02757 -0.01811 D79 -2.53351 -0.00022 0.00000 -0.04560 -0.04582 -2.57933 D80 -1.64310 -0.00092 0.00000 -0.09092 -0.08974 -1.73285 D81 2.75966 -0.00093 0.00000 -0.07287 -0.07216 2.68750 D82 0.27183 -0.00142 0.00000 -0.14594 -0.14555 0.12627 D83 -1.19538 -0.00027 0.00000 -0.01631 -0.01430 -1.20969 D84 2.32624 0.00109 0.00000 0.09589 0.09686 2.42310 D85 -1.92964 -0.00004 0.00000 -0.00653 -0.00655 -1.93619 D86 1.21212 0.00000 0.00000 -0.00595 -0.00593 1.20618 D87 0.04613 -0.00019 0.00000 -0.02053 -0.02077 0.02535 D88 -3.09530 -0.00016 0.00000 -0.01995 -0.02016 -3.11546 D89 2.57788 0.00028 0.00000 0.04723 0.04746 2.62534 D90 -0.56355 0.00032 0.00000 0.04781 0.04808 -0.51547 D91 -0.02698 0.00001 0.00000 0.00480 0.00491 -0.02207 D92 3.11448 -0.00002 0.00000 0.00433 0.00442 3.11890 Item Value Threshold Converged? Maximum Force 0.003197 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.147685 0.001800 NO RMS Displacement 0.033129 0.001200 NO Predicted change in Energy=-1.986763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252000 -1.455594 0.079610 2 6 0 -1.203209 1.255253 0.049178 3 6 0 -2.135698 0.606691 -0.757101 4 6 0 -2.174365 -0.787537 -0.732056 5 1 0 -1.164851 -2.553728 0.024563 6 1 0 -0.995012 2.328390 -0.085964 7 1 0 -2.715953 1.166103 -1.505156 8 1 0 -2.791071 -1.341403 -1.454191 9 6 0 -0.818008 0.670681 1.362155 10 1 0 0.203452 1.034776 1.656078 11 1 0 -1.531264 1.069585 2.136789 12 6 0 -0.854249 -0.850629 1.383839 13 1 0 -1.596446 -1.197973 2.155579 14 1 0 0.145841 -1.248176 1.708740 15 6 0 1.626977 0.869992 -0.293791 16 6 0 0.483313 0.479668 -1.153802 17 6 0 0.396211 -0.929016 -1.123465 18 6 0 1.513748 -1.406241 -0.256260 19 8 0 2.220648 -0.294579 0.238688 20 1 0 0.123073 1.134376 -1.948297 21 1 0 0.052201 -1.555649 -1.951893 22 8 0 2.141554 1.927542 0.033045 23 8 0 1.919227 -2.503119 0.092566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711457 0.000000 3 C 2.394583 1.392931 0.000000 4 C 1.398520 2.393003 1.394989 0.000000 5 H 1.102961 3.809254 3.397321 2.170489 0.000000 6 H 3.796313 1.101468 2.171598 3.393716 4.886321 7 H 3.395281 2.170783 1.099647 2.169726 4.310812 8 H 2.175850 3.394709 2.170372 1.099350 2.510187 9 C 2.520777 1.487956 2.496327 2.889952 3.508029 10 H 3.287178 2.146959 3.387966 3.831191 4.172704 11 H 3.269021 2.121371 2.992358 3.477464 4.210006 12 C 1.491711 2.517505 2.889553 2.494734 2.201056 13 H 2.120060 3.257281 3.468618 2.973363 2.562337 14 H 2.156628 3.292604 3.837489 3.398975 2.501765 15 C 3.719716 2.876804 3.800225 4.170093 4.429165 16 C 2.877126 2.212024 2.651929 2.974379 3.647804 17 C 2.107433 2.950299 2.983820 2.604050 2.528749 18 C 2.786505 3.815586 4.197760 3.769795 2.927538 19 O 3.665044 3.763069 4.558688 4.527858 4.075685 20 H 3.565275 2.400738 2.607575 3.232834 4.376419 21 H 2.416187 3.671718 3.300022 2.652469 2.526610 22 O 4.792076 3.411696 4.545753 5.155986 5.569037 23 O 3.339784 4.886394 5.180277 4.514500 3.085242 6 7 8 9 10 6 H 0.000000 7 H 2.515284 0.000000 8 H 4.308741 2.509148 0.000000 9 C 2.208252 3.474062 3.984126 0.000000 10 H 2.478803 4.305064 4.928201 1.123538 0.000000 11 H 2.610132 3.831001 4.505009 1.126018 1.800427 12 C 3.505181 3.984902 3.470814 1.521896 2.178899 13 H 4.221549 4.499237 3.805015 2.174248 2.911066 14 H 4.161050 4.934342 4.317206 2.175119 2.284287 15 C 3.007481 4.518421 5.075030 2.959702 2.419827 16 C 2.596824 3.290888 3.758739 2.839007 2.877827 17 C 3.690881 3.771045 3.230821 3.195569 3.408737 18 C 4.502260 5.105591 4.468859 3.517095 3.366374 19 O 4.162432 5.435496 5.392495 3.380435 2.800939 20 H 2.478723 2.873578 3.855627 3.472714 3.606646 21 H 4.434423 3.907709 2.894443 4.086163 4.444169 22 O 3.164315 5.151818 6.101529 3.479259 2.680952 23 O 5.645187 6.123789 5.092047 4.379192 4.231448 11 12 13 14 15 11 H 0.000000 12 C 2.170831 0.000000 13 H 2.268573 1.125649 0.000000 14 H 2.892737 1.124182 1.799374 0.000000 15 C 3.990243 3.454194 4.546025 3.269637 0.000000 16 C 3.903141 3.162022 4.253455 3.360577 1.483219 17 C 4.282385 2.802921 3.846446 2.861106 2.332289 18 C 4.596575 2.933605 3.941275 2.399454 2.279356 19 O 4.420473 3.327995 4.365867 2.715736 1.411455 20 H 4.407829 3.999817 5.023783 4.364745 2.251448 21 H 5.110434 3.527862 4.440416 3.674716 3.333610 22 O 4.318730 4.303222 5.314757 4.108042 1.220666 23 O 5.371122 3.477107 4.280115 2.707729 3.407720 16 17 18 19 20 16 C 0.000000 17 C 1.411700 0.000000 18 C 2.328954 1.492875 0.000000 19 O 2.357291 2.363587 1.407293 0.000000 20 H 1.090706 2.238871 3.354356 3.350320 0.000000 21 H 2.228300 1.094215 2.243571 3.330332 2.690962 22 O 2.500942 3.541703 3.404695 2.233018 2.937532 23 O 3.537272 2.505216 1.220342 2.233798 4.541218 21 22 23 21 H 0.000000 22 O 4.520841 0.000000 23 O 2.926311 4.436635 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 -1.293004 -1.373359 0.144014 2 6 0 -1.450932 1.333420 0.123957 3 6 0 -2.340989 0.618296 -0.673947 4 6 0 -2.273184 -0.774902 -0.654081 5 1 0 -1.123240 -2.461497 0.083516 6 1 0 -1.326607 2.419708 -0.009282 7 1 0 -2.971048 1.134264 -1.412884 8 1 0 -2.854589 -1.371833 -1.371167 9 6 0 -1.006658 0.775750 1.429958 10 1 0 -0.012401 1.215610 1.713354 11 1 0 -1.738848 1.116780 2.214504 12 6 0 -0.926808 -0.743966 1.445922 13 1 0 -1.631121 -1.149209 2.224901 14 1 0 0.104450 -1.065259 1.757470 15 6 0 1.396041 1.165761 -0.253717 16 6 0 0.275148 0.692221 -1.101831 17 6 0 0.295825 -0.719094 -1.076163 18 6 0 1.456748 -1.112593 -0.224053 19 8 0 2.082924 0.048090 0.267060 20 1 0 -0.143355 1.320099 -1.889399 21 1 0 -0.009434 -1.367493 -1.903026 22 8 0 1.832565 2.258379 0.071332 23 8 0 1.948645 -2.176516 0.115565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229003 0.8797530 0.6742179 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6131601520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 -0.011263 -0.000181 0.023929 Ang= -3.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.500191191642E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=5.02D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.11D-02 Max=3.72D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.83D-03 Max=1.29D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.07D-03 Max=4.99D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.08D-04 Max=5.27D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.29D-05 Max=9.96D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.82D-05 Max=2.27D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=3.51D-06 Max=3.89D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 54 RMS=6.02D-07 Max=6.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=7.99D-08 Max=8.54D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=1.22D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000265001 -0.000772098 0.000717946 2 6 0.004072556 -0.001719296 -0.001206757 3 6 -0.001722342 -0.000835637 -0.000530073 4 6 -0.000529466 0.001540291 -0.001072813 5 1 0.001090776 -0.000121662 -0.000825578 6 1 -0.000374160 0.000319389 0.000420756 7 1 -0.000189724 0.000022841 0.000089302 8 1 -0.000297719 -0.000094292 0.000239377 9 6 -0.000454638 0.000106988 0.000336883 10 1 0.000468170 0.000147749 0.000667517 11 1 -0.000150556 0.000091459 -0.000201838 12 6 0.000430705 0.000215739 0.000276045 13 1 -0.000243429 0.000497330 0.000026626 14 1 -0.000169844 -0.000404310 0.000068829 15 6 0.000501711 -0.000011507 -0.000436308 16 6 -0.005302309 0.003480062 0.002841575 17 6 0.001441982 -0.002066108 -0.000089174 18 6 -0.000213100 -0.000106899 -0.000137554 19 8 0.000080902 0.000039395 0.000126315 20 1 0.002158955 -0.000136081 -0.001853087 21 1 -0.000949692 -0.000265754 0.000376334 22 8 -0.000025509 0.000281958 0.000115982 23 8 0.000111731 -0.000209559 0.000049695 ------------------------------------------------------------------- Cartesian Forces: Max 0.005302309 RMS 0.001197307 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001948085 RMS 0.000354347 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 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 --- -0.07120 0.00179 0.00337 0.00649 0.00807 Eigenvalues --- 0.01135 0.01178 0.01201 0.01597 0.01646 Eigenvalues --- 0.02106 0.02131 0.02246 0.02536 0.03086 Eigenvalues --- 0.03227 0.03346 0.03403 0.03703 0.03777 Eigenvalues --- 0.03807 0.04097 0.04582 0.04840 0.05436 Eigenvalues --- 0.05690 0.06209 0.06359 0.07627 0.08212 Eigenvalues --- 0.08714 0.08891 0.11045 0.11073 0.11560 Eigenvalues --- 0.12414 0.14149 0.15941 0.16638 0.24453 Eigenvalues --- 0.27383 0.29845 0.31173 0.31580 0.32152 Eigenvalues --- 0.33542 0.34520 0.34989 0.35311 0.36109 Eigenvalues --- 0.36329 0.37455 0.38326 0.38765 0.39033 Eigenvalues --- 0.40108 0.42349 0.49835 0.52773 0.60388 Eigenvalues --- 0.67224 1.17583 1.185371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 R21 R1 D79 1 0.61639 0.50036 -0.15030 -0.13712 -0.12903 R9 R5 D3 D81 D4 1 0.12879 -0.12643 -0.11902 0.11729 -0.11607 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06235 -0.13712 -0.00270 -0.07120 2 R2 -0.00510 -0.00375 -0.00010 0.00179 3 R3 0.03793 -0.01497 0.00043 0.00337 4 R4 -0.38152 0.61639 -0.00238 0.00649 5 R5 0.06624 -0.12643 -0.00018 0.00807 6 R6 -0.00434 -0.00074 -0.00003 0.01135 7 R7 0.03476 -0.00741 0.00017 0.01178 8 R8 -0.46395 0.50036 -0.00040 0.01201 9 R9 -0.03615 0.12879 0.00033 0.01597 10 R10 -0.00672 0.00011 -0.00007 0.01646 11 R11 -0.00657 0.00106 -0.00031 0.02106 12 R12 -0.00287 0.00221 -0.00007 0.02131 13 R13 -0.01662 0.00086 -0.00017 0.02246 14 R14 0.01847 0.00670 -0.00009 0.02536 15 R15 0.12467 0.03049 0.00004 0.03086 16 R16 -0.01620 0.00152 0.00004 0.03227 17 R17 -0.01453 -0.00045 -0.00014 0.03346 18 R18 0.01817 0.01953 -0.00011 0.03403 19 R19 -0.00804 -0.00008 -0.00010 0.03703 20 R20 -0.01177 -0.00464 -0.00005 0.03777 21 R21 0.07173 -0.15030 0.00008 0.03807 22 R22 0.00667 -0.00491 -0.00012 0.04097 23 R23 0.01535 0.00456 0.00010 0.04582 24 R24 0.00046 -0.00979 0.00007 0.04840 25 R25 -0.00456 0.00421 0.00032 0.05436 26 R26 -0.01161 -0.00373 0.00000 0.05690 27 A1 -0.02419 0.01805 -0.00029 0.06209 28 A2 -0.02641 0.03657 0.00032 0.06359 29 A3 0.03549 -0.05065 -0.00027 0.07627 30 A4 -0.01802 0.00668 -0.00035 0.08212 31 A5 0.05599 -0.02336 0.00034 0.08714 32 A6 0.05711 -0.05787 0.00009 0.08891 33 A7 -0.02020 0.01664 0.00007 0.11045 34 A8 -0.02757 0.02514 0.00000 0.11073 35 A9 0.05063 -0.03261 0.00001 0.11560 36 A10 -0.01124 -0.00509 -0.00036 0.12414 37 A11 0.05389 -0.02666 -0.00012 0.14149 38 A12 0.06466 -0.04529 -0.00004 0.15941 39 A13 -0.01959 0.01310 -0.00005 0.16638 40 A14 0.00535 0.02263 0.00046 0.24453 41 A15 0.02056 -0.03490 -0.00008 0.27383 42 A16 -0.01919 0.01821 0.00051 0.29845 43 A17 0.00676 0.02157 0.00012 0.31173 44 A18 0.02060 -0.03866 0.00002 0.31580 45 A19 0.00273 -0.00351 0.00008 0.32152 46 A20 -0.00188 -0.01939 0.00017 0.33542 47 A21 -0.01879 0.01935 0.00046 0.34520 48 A22 0.00470 0.00443 -0.00013 0.34989 49 A23 0.00385 0.01335 0.00007 0.35311 50 A24 0.01086 -0.01599 -0.00011 0.36109 51 A25 -0.05209 0.06429 -0.00007 0.36329 52 A26 -0.02528 0.01144 0.00008 0.37455 53 A27 0.00906 -0.01799 -0.00029 0.38326 54 A28 -0.00146 0.00483 0.00084 0.38765 55 A29 0.00605 -0.01274 0.00024 0.39033 56 A30 0.01224 0.00915 -0.00118 0.40108 57 A31 0.00102 0.00406 0.00047 0.42349 58 A32 0.00109 -0.01381 -0.00087 0.49835 59 A33 -0.02804 0.00372 0.00000 0.52773 60 A34 0.02695 0.01009 0.00005 0.60388 61 A35 0.02938 -0.04016 0.00159 0.67224 62 A36 0.02090 -0.00017 0.00008 1.17583 63 A37 0.12276 -0.05885 0.00048 1.18537 64 A38 -0.00986 0.01708 0.000001000.00000 65 A39 -0.02411 -0.00591 0.000001000.00000 66 A40 -0.04665 0.03280 0.000001000.00000 67 A41 0.00964 -0.02725 0.000001000.00000 68 A42 0.04067 -0.05237 0.000001000.00000 69 A43 0.10183 -0.06652 0.000001000.00000 70 A44 -0.01344 0.02864 0.000001000.00000 71 A45 -0.05934 0.04602 0.000001000.00000 72 A46 -0.01820 0.01010 0.000001000.00000 73 A47 0.00376 -0.01549 0.000001000.00000 74 A48 -0.02729 0.00779 0.000001000.00000 75 A49 0.02353 0.00769 0.000001000.00000 76 A50 0.01847 -0.01532 0.000001000.00000 77 A51 -0.11447 0.08372 0.000001000.00000 78 D1 -0.04091 0.02533 0.000001000.00000 79 D2 0.01234 0.02827 0.000001000.00000 80 D3 0.12348 -0.11902 0.000001000.00000 81 D4 0.17673 -0.11607 0.000001000.00000 82 D5 0.04131 -0.02908 0.000001000.00000 83 D6 0.09457 -0.02614 0.000001000.00000 84 D7 -0.13015 0.11340 0.000001000.00000 85 D8 -0.13210 0.09199 0.000001000.00000 86 D9 -0.12662 0.08931 0.000001000.00000 87 D10 0.02833 -0.02697 0.000001000.00000 88 D11 0.02637 -0.04838 0.000001000.00000 89 D12 0.03186 -0.05106 0.000001000.00000 90 D13 -0.06134 0.02921 0.000001000.00000 91 D14 -0.06329 0.00781 0.000001000.00000 92 D15 -0.05781 0.00512 0.000001000.00000 93 D16 -0.00617 0.00773 0.000001000.00000 94 D17 -0.00087 0.00866 0.000001000.00000 95 D18 0.01020 -0.00438 0.000001000.00000 96 D19 -0.01327 0.01075 0.000001000.00000 97 D20 -0.00798 0.01168 0.000001000.00000 98 D21 0.00309 -0.00137 0.000001000.00000 99 D22 0.00095 -0.00577 0.000001000.00000 100 D23 0.00625 -0.00484 0.000001000.00000 101 D24 0.01732 -0.01788 0.000001000.00000 102 D25 0.05605 -0.00490 0.000001000.00000 103 D26 0.01021 -0.00737 0.000001000.00000 104 D27 -0.13644 0.11235 0.000001000.00000 105 D28 -0.18228 0.10988 0.000001000.00000 106 D29 -0.03493 0.04379 0.000001000.00000 107 D30 -0.08077 0.04132 0.000001000.00000 108 D31 0.11016 -0.07889 0.000001000.00000 109 D32 0.11613 -0.08614 0.000001000.00000 110 D33 0.11659 -0.10762 0.000001000.00000 111 D34 -0.07582 0.03742 0.000001000.00000 112 D35 -0.06985 0.03017 0.000001000.00000 113 D36 -0.06938 0.00869 0.000001000.00000 114 D37 0.01775 -0.01879 0.000001000.00000 115 D38 0.02372 -0.02604 0.000001000.00000 116 D39 0.02418 -0.04753 0.000001000.00000 117 D40 -0.01346 0.00014 0.000001000.00000 118 D41 -0.00577 0.00263 0.000001000.00000 119 D42 -0.01129 0.01773 0.000001000.00000 120 D43 -0.00810 -0.00795 0.000001000.00000 121 D44 -0.00041 -0.00546 0.000001000.00000 122 D45 -0.00592 0.00964 0.000001000.00000 123 D46 -0.02387 0.01391 0.000001000.00000 124 D47 -0.01618 0.01640 0.000001000.00000 125 D48 -0.02170 0.03150 0.000001000.00000 126 D49 0.01357 0.00637 0.000001000.00000 127 D50 -0.03810 -0.00299 0.000001000.00000 128 D51 0.05783 0.01437 0.000001000.00000 129 D52 0.00616 0.00501 0.000001000.00000 130 D53 0.04718 -0.04820 0.000001000.00000 131 D54 0.04545 -0.02604 0.000001000.00000 132 D55 0.02785 -0.01660 0.000001000.00000 133 D56 0.01232 -0.00495 0.000001000.00000 134 D57 0.01318 0.01944 0.000001000.00000 135 D58 0.00151 0.01662 0.000001000.00000 136 D59 0.01941 -0.02454 0.000001000.00000 137 D60 0.02027 -0.00015 0.000001000.00000 138 D61 0.00860 -0.00298 0.000001000.00000 139 D62 0.00526 -0.02823 0.000001000.00000 140 D63 0.00612 -0.00384 0.000001000.00000 141 D64 -0.00555 -0.00667 0.000001000.00000 142 D65 0.08542 -0.05100 0.000001000.00000 143 D66 0.03045 0.00067 0.000001000.00000 144 D67 -0.00126 0.01175 0.000001000.00000 145 D68 0.18936 -0.09506 0.000001000.00000 146 D69 0.03033 0.00023 0.000001000.00000 147 D70 -0.00138 0.01131 0.000001000.00000 148 D71 0.18923 -0.09550 0.000001000.00000 149 D72 0.00088 -0.03563 0.000001000.00000 150 D73 0.00112 -0.03528 0.000001000.00000 151 D74 0.00757 -0.00435 0.000001000.00000 152 D75 -0.03649 0.05357 0.000001000.00000 153 D76 0.11939 -0.09079 0.000001000.00000 154 D77 0.04534 -0.04259 0.000001000.00000 155 D78 0.00128 0.01533 0.000001000.00000 156 D79 0.15716 -0.12903 0.000001000.00000 157 D80 -0.15050 0.05937 0.000001000.00000 158 D81 -0.19456 0.11729 0.000001000.00000 159 D82 -0.03868 -0.02707 0.000001000.00000 160 D83 -0.05345 0.04544 0.000001000.00000 161 D84 0.16522 -0.07639 0.000001000.00000 162 D85 -0.02313 0.00347 0.000001000.00000 163 D86 -0.02632 0.00592 0.000001000.00000 164 D87 -0.00079 -0.03790 0.000001000.00000 165 D88 -0.00399 -0.03545 0.000001000.00000 166 D89 -0.16270 0.11055 0.000001000.00000 167 D90 -0.16589 0.11300 0.000001000.00000 168 D91 -0.00042 0.04600 0.000001000.00000 169 D92 0.00209 0.04406 0.000001000.00000 RFO step: Lambda0=1.025418834D-04 Lambda=-8.72618847D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02040411 RMS(Int)= 0.00044558 Iteration 2 RMS(Cart)= 0.00045153 RMS(Int)= 0.00029929 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00029929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64282 0.00145 0.00000 -0.00734 -0.00733 2.63549 R2 2.08429 0.00025 0.00000 -0.00157 -0.00157 2.08273 R3 2.81892 0.00041 0.00000 -0.00388 -0.00390 2.81502 R4 3.98247 -0.00095 0.00000 0.11620 0.11623 4.09870 R5 2.63226 0.00156 0.00000 0.00361 0.00358 2.63584 R6 2.08147 0.00019 0.00000 0.00131 0.00131 2.08278 R7 2.81183 0.00004 0.00000 0.00341 0.00370 2.81553 R8 4.18012 -0.00172 0.00000 -0.08546 -0.08515 4.09497 R9 2.63615 -0.00066 0.00000 0.00239 0.00237 2.63851 R10 2.07803 0.00005 0.00000 -0.00035 -0.00035 2.07768 R11 2.07747 0.00006 0.00000 0.00023 0.00023 2.07770 R12 2.12318 0.00033 0.00000 0.00078 0.00033 2.12351 R13 2.12787 -0.00001 0.00000 0.00015 0.00015 2.12801 R14 2.87597 -0.00005 0.00000 0.00036 0.00041 2.87637 R15 6.81557 0.00043 0.00000 0.09809 0.09785 6.91342 R16 2.12717 0.00003 0.00000 0.00095 0.00095 2.12812 R17 2.12440 0.00001 0.00000 -0.00028 -0.00028 2.12412 R18 2.80288 0.00015 0.00000 0.00925 0.00929 2.81217 R19 2.66726 0.00036 0.00000 -0.00349 -0.00370 2.66357 R20 2.30672 0.00026 0.00000 -0.00030 -0.00030 2.30643 R21 2.66773 0.00195 0.00000 -0.00254 -0.00233 2.66539 R22 2.06114 0.00008 0.00000 0.00343 0.00367 2.06480 R23 2.82112 -0.00005 0.00000 -0.00897 -0.00888 2.81225 R24 2.06777 0.00017 0.00000 -0.00320 -0.00320 2.06456 R25 2.65940 0.00045 0.00000 0.00448 0.00430 2.66370 R26 2.30611 0.00024 0.00000 0.00034 0.00034 2.30645 A1 2.09295 0.00009 0.00000 0.01049 0.00969 2.10263 A2 2.08238 -0.00015 0.00000 0.00674 0.00611 2.08849 A3 1.63598 0.00015 0.00000 -0.01792 -0.01798 1.61800 A4 2.01124 0.00018 0.00000 0.01125 0.01049 2.02173 A5 1.72995 -0.00031 0.00000 -0.02511 -0.02497 1.70499 A6 1.76120 -0.00009 0.00000 -0.01868 -0.01832 1.74287 A7 2.10500 -0.00003 0.00000 -0.00192 -0.00217 2.10283 A8 2.09572 -0.00002 0.00000 -0.00692 -0.00768 2.08804 A9 1.60316 0.00035 0.00000 0.01676 0.01677 1.61993 A10 2.02873 -0.00014 0.00000 -0.00598 -0.00609 2.02264 A11 1.70194 -0.00003 0.00000 -0.00042 -0.00056 1.70138 A12 1.71606 0.00024 0.00000 0.02626 0.02674 1.74280 A13 2.06408 -0.00015 0.00000 -0.00278 -0.00260 2.06148 A14 2.10615 0.00010 0.00000 0.00142 0.00130 2.10746 A15 2.10137 0.00005 0.00000 0.00044 0.00035 2.10172 A16 2.05960 -0.00002 0.00000 0.00164 0.00187 2.06146 A17 2.10662 0.00001 0.00000 0.00107 0.00094 2.10756 A18 2.10284 0.00003 0.00000 -0.00113 -0.00127 2.10157 A19 1.91653 0.00006 0.00000 0.00674 0.00698 1.92351 A20 1.87956 -0.00004 0.00000 -0.00570 -0.00582 1.87374 A21 1.98136 -0.00002 0.00000 -0.00047 -0.00030 1.98106 A22 1.85575 0.00004 0.00000 -0.00042 -0.00036 1.85539 A23 1.91969 -0.00005 0.00000 0.00063 0.00021 1.91990 A24 1.90629 0.00001 0.00000 -0.00097 -0.00092 1.90537 A25 1.29454 -0.00012 0.00000 -0.00732 -0.00762 1.28692 A26 1.98154 0.00010 0.00000 -0.00054 -0.00034 1.98120 A27 1.87389 0.00006 0.00000 -0.00090 -0.00104 1.87285 A28 1.92461 -0.00011 0.00000 -0.00033 -0.00034 1.92427 A29 1.91126 -0.00019 0.00000 -0.00566 -0.00567 1.90559 A30 1.91392 0.00008 0.00000 0.00616 0.00605 1.91997 A31 1.85386 0.00005 0.00000 0.00112 0.00116 1.85503 A32 1.90279 -0.00008 0.00000 0.00047 0.00059 1.90338 A33 2.35787 -0.00007 0.00000 -0.00424 -0.00430 2.35357 A34 2.02251 0.00015 0.00000 0.00378 0.00372 2.02623 A35 1.75207 0.00015 0.00000 -0.01234 -0.01187 1.74021 A36 1.86622 -0.00014 0.00000 0.00945 0.00897 1.87518 A37 1.50461 0.00059 0.00000 0.05900 0.05928 1.56389 A38 1.87309 -0.00017 0.00000 -0.00573 -0.00583 1.86726 A39 2.11655 -0.00011 0.00000 -0.01363 -0.01396 2.10259 A40 2.20713 -0.00001 0.00000 -0.00827 -0.01012 2.19702 A41 1.88584 -0.00006 0.00000 -0.01023 -0.01031 1.87553 A42 1.74566 0.00013 0.00000 -0.00870 -0.00834 1.73731 A43 1.61404 -0.00030 0.00000 -0.04464 -0.04443 1.56961 A44 1.86010 -0.00009 0.00000 0.00710 0.00683 1.86693 A45 2.18289 0.00013 0.00000 0.01559 0.01445 2.19734 A46 2.08527 0.00012 0.00000 0.01640 0.01526 2.10053 A47 1.90478 -0.00006 0.00000 -0.00146 -0.00126 1.90352 A48 2.34914 0.00005 0.00000 0.00452 0.00442 2.35356 A49 2.02927 0.00001 0.00000 -0.00306 -0.00316 2.02611 A50 1.88368 0.00040 0.00000 -0.00001 -0.00014 1.88353 A51 0.71985 -0.00054 0.00000 -0.04518 -0.04485 0.67501 D1 -3.00194 0.00030 0.00000 0.05125 0.05135 -2.95059 D2 -0.03936 0.00045 0.00000 0.06107 0.06121 0.02185 D3 0.61925 -0.00001 0.00000 -0.01796 -0.01792 0.60133 D4 -2.70135 0.00014 0.00000 -0.00815 -0.00807 -2.70942 D5 -1.20851 0.00004 0.00000 0.01309 0.01296 -1.19556 D6 1.75407 0.00019 0.00000 0.02291 0.02281 1.77688 D7 -0.58717 -0.00014 0.00000 0.01239 0.01238 -0.57479 D8 1.52791 -0.00027 0.00000 0.00429 0.00432 1.53223 D9 -2.74278 -0.00024 0.00000 0.00495 0.00494 -2.73784 D10 3.01240 -0.00042 0.00000 -0.05357 -0.05365 2.95875 D11 -1.15570 -0.00055 0.00000 -0.06168 -0.06171 -1.21741 D12 0.85679 -0.00052 0.00000 -0.06102 -0.06108 0.79571 D13 1.16897 -0.00007 0.00000 -0.01817 -0.01826 1.15071 D14 -2.99914 -0.00020 0.00000 -0.02627 -0.02632 -3.02545 D15 -0.98664 -0.00016 0.00000 -0.02561 -0.02569 -1.01233 D16 1.05418 -0.00015 0.00000 -0.01579 -0.01565 1.03854 D17 2.99568 -0.00021 0.00000 -0.01486 -0.01478 2.98090 D18 -1.18407 -0.00014 0.00000 -0.00966 -0.00968 -1.19376 D19 -3.11523 -0.00008 0.00000 -0.01342 -0.01333 -3.12856 D20 -1.17374 -0.00014 0.00000 -0.01250 -0.01247 -1.18620 D21 0.92969 -0.00007 0.00000 -0.00729 -0.00737 0.92233 D22 -1.05437 -0.00001 0.00000 -0.01448 -0.01431 -1.06868 D23 0.88712 -0.00008 0.00000 -0.01356 -0.01345 0.87368 D24 2.99056 0.00000 0.00000 -0.00835 -0.00835 2.98221 D25 2.92340 0.00020 0.00000 0.02492 0.02493 2.94833 D26 -0.05589 0.00023 0.00000 0.03132 0.03132 -0.02457 D27 -0.57742 -0.00046 0.00000 -0.02406 -0.02414 -0.60156 D28 2.72648 -0.00042 0.00000 -0.01766 -0.01775 2.70873 D29 1.18059 0.00002 0.00000 0.01551 0.01573 1.19632 D30 -1.79870 0.00006 0.00000 0.02192 0.02212 -1.77658 D31 2.71474 0.00035 0.00000 0.02388 0.02373 2.73847 D32 -1.55480 0.00040 0.00000 0.02377 0.02373 -1.53107 D33 0.55787 0.00037 0.00000 0.01825 0.01833 0.57620 D34 -0.77093 -0.00026 0.00000 -0.02221 -0.02235 -0.79328 D35 1.24272 -0.00021 0.00000 -0.02232 -0.02235 1.22037 D36 -2.92779 -0.00024 0.00000 -0.02784 -0.02775 -2.95554 D37 1.02111 -0.00020 0.00000 -0.01012 -0.01027 1.01084 D38 3.03476 -0.00015 0.00000 -0.01023 -0.01027 3.02449 D39 -1.13575 -0.00018 0.00000 -0.01575 -0.01567 -1.15142 D40 -2.96909 -0.00002 0.00000 -0.00791 -0.00811 -2.97721 D41 -1.01696 -0.00018 0.00000 -0.01610 -0.01646 -1.03342 D42 1.20028 -0.00001 0.00000 -0.00391 -0.00410 1.19618 D43 1.19867 -0.00004 0.00000 -0.00883 -0.00883 1.18983 D44 -3.13239 -0.00020 0.00000 -0.01702 -0.01718 3.13362 D45 -0.91515 -0.00003 0.00000 -0.00482 -0.00482 -0.91996 D46 -0.86139 0.00006 0.00000 -0.00850 -0.00862 -0.87001 D47 1.09074 -0.00011 0.00000 -0.01669 -0.01697 1.07378 D48 -2.97520 0.00006 0.00000 -0.00449 -0.00461 -2.97981 D49 -0.02526 0.00022 0.00000 0.02509 0.02515 -0.00011 D50 -2.98825 0.00007 0.00000 0.01506 0.01510 -2.97315 D51 2.95448 0.00018 0.00000 0.01880 0.01888 2.97336 D52 -0.00850 0.00004 0.00000 0.00877 0.00882 0.00032 D53 -0.47237 0.00027 0.00000 0.01457 0.01439 -0.45798 D54 -2.50108 0.00027 0.00000 0.01812 0.01793 -2.48315 D55 1.72018 0.00027 0.00000 0.01918 0.01912 1.73930 D56 0.01279 -0.00003 0.00000 -0.01376 -0.01379 -0.00100 D57 -2.08122 -0.00004 0.00000 -0.00824 -0.00826 -2.08948 D58 2.17423 -0.00004 0.00000 -0.00987 -0.00985 2.16438 D59 -2.14235 -0.00007 0.00000 -0.02272 -0.02288 -2.16523 D60 2.04683 -0.00008 0.00000 -0.01721 -0.01735 2.02948 D61 0.01909 -0.00007 0.00000 -0.01883 -0.01894 0.00015 D62 2.11039 -0.00009 0.00000 -0.02201 -0.02204 2.08835 D63 0.01638 -0.00010 0.00000 -0.01650 -0.01651 -0.00012 D64 -2.01136 -0.00009 0.00000 -0.01813 -0.01809 -2.02945 D65 -1.71513 0.00035 0.00000 0.01606 0.01674 -1.69839 D66 1.95211 -0.00029 0.00000 -0.01237 -0.01266 1.93945 D67 0.00530 -0.00015 0.00000 -0.01586 -0.01585 -0.01055 D68 -2.72763 0.00048 0.00000 0.04734 0.04734 -2.68030 D69 -1.19371 -0.00023 0.00000 -0.01145 -0.01166 -1.20537 D70 -3.14051 -0.00009 0.00000 -0.01493 -0.01486 3.12782 D71 0.40974 0.00054 0.00000 0.04826 0.04833 0.45807 D72 0.01071 0.00008 0.00000 0.00604 0.00604 0.01675 D73 -3.12756 0.00003 0.00000 0.00534 0.00527 -3.12230 D74 -0.02270 0.00019 0.00000 0.01976 0.01983 -0.00287 D75 -1.88554 0.00010 0.00000 0.03071 0.03055 -1.85499 D76 1.83642 -0.00020 0.00000 -0.03996 -0.04039 1.79603 D77 1.84474 0.00023 0.00000 0.00745 0.00776 1.85250 D78 -0.01811 0.00015 0.00000 0.01839 0.01848 0.00038 D79 -2.57933 -0.00015 0.00000 -0.05227 -0.05246 -2.63179 D80 -1.73285 -0.00048 0.00000 -0.06155 -0.06090 -1.79375 D81 2.68750 -0.00056 0.00000 -0.05060 -0.05018 2.63732 D82 0.12627 -0.00086 0.00000 -0.12127 -0.12112 0.00515 D83 -1.20969 -0.00013 0.00000 -0.00483 -0.00367 -1.21335 D84 2.42310 0.00068 0.00000 0.07092 0.07143 2.49453 D85 -1.93619 -0.00007 0.00000 -0.00295 -0.00303 -1.93922 D86 1.20618 -0.00005 0.00000 -0.00160 -0.00164 1.20455 D87 0.02535 -0.00011 0.00000 -0.01530 -0.01544 0.00991 D88 -3.11546 -0.00009 0.00000 -0.01395 -0.01405 -3.12951 D89 2.62534 0.00018 0.00000 0.05054 0.05065 2.67600 D90 -0.51547 0.00019 0.00000 0.05189 0.05205 -0.46342 D91 -0.02207 0.00001 0.00000 0.00551 0.00556 -0.01651 D92 3.11890 -0.00001 0.00000 0.00445 0.00446 3.12336 Item Value Threshold Converged? Maximum Force 0.001948 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.074180 0.001800 NO RMS Displacement 0.020432 0.001200 NO Predicted change in Energy=-4.366506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285456 -1.470653 0.095199 2 6 0 -1.168457 1.236936 0.038715 3 6 0 -2.125446 0.603639 -0.754157 4 6 0 -2.185700 -0.790996 -0.724959 5 1 0 -1.173920 -2.564325 0.016856 6 1 0 -0.961532 2.312250 -0.086346 7 1 0 -2.703153 1.170350 -1.498405 8 1 0 -2.811274 -1.336263 -1.446196 9 6 0 -0.803514 0.653628 1.360235 10 1 0 0.219674 1.001031 1.668658 11 1 0 -1.521551 1.070195 2.121146 12 6 0 -0.868528 -0.866772 1.391556 13 1 0 -1.618050 -1.189168 2.167760 14 1 0 0.122032 -1.287431 1.716038 15 6 0 1.618232 0.893021 -0.298575 16 6 0 0.474442 0.491948 -1.161959 17 6 0 0.412441 -0.916907 -1.135577 18 6 0 1.517846 -1.383852 -0.255400 19 8 0 2.214884 -0.264056 0.241673 20 1 0 0.151831 1.131819 -1.986800 21 1 0 0.037829 -1.556781 -1.937966 22 8 0 2.123735 1.956924 0.021140 23 8 0 1.927752 -2.475128 0.106216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710705 0.000000 3 C 2.393675 1.394825 0.000000 4 C 1.394644 2.393844 1.396242 0.000000 5 H 1.102132 3.801328 3.396448 2.172253 0.000000 6 H 3.801085 1.102161 2.172560 3.396550 4.882289 7 H 3.394751 2.173123 1.099460 2.170911 4.310727 8 H 2.173035 3.394873 2.170830 1.099474 2.515867 9 C 2.518959 1.489915 2.494124 2.888842 3.506720 10 H 3.293997 2.153898 3.395223 3.837524 4.169210 11 H 3.258237 2.118726 2.974849 3.464886 4.214097 12 C 1.489645 2.519073 2.888951 2.494057 2.205618 13 H 2.117867 3.258980 3.465430 2.974658 2.591273 14 H 2.154463 3.294117 3.837859 3.395665 2.489411 15 C 3.764760 2.828017 3.782383 4.181820 4.455205 16 C 2.920530 2.166966 2.634045 2.985510 3.667084 17 C 2.168940 2.918431 2.983021 2.633400 2.560982 18 C 2.826475 3.764473 4.180007 3.779976 2.951820 19 O 3.705363 3.706908 4.536853 4.536208 4.101923 20 H 3.629515 2.420107 2.642796 3.279254 4.408371 21 H 2.427398 3.628670 3.278502 2.646109 2.510938 22 O 4.834910 3.370048 4.526368 5.165168 5.596091 23 O 3.366571 4.834303 5.162118 4.521906 3.104241 6 7 8 9 10 6 H 0.000000 7 H 2.516166 0.000000 8 H 4.310730 2.509487 0.000000 9 C 2.206489 3.470944 3.983318 0.000000 10 H 2.488892 4.312990 4.934766 1.123712 0.000000 11 H 2.594098 3.808853 4.492255 1.126095 1.800388 12 C 3.506997 3.983415 3.470954 1.522112 2.179371 13 H 4.215678 4.492832 3.808688 2.170591 2.902294 14 H 4.168981 4.935079 4.313513 2.179665 2.291034 15 C 2.952023 4.493426 5.089919 2.945134 2.416120 16 C 2.555869 3.266578 3.770819 2.832097 2.887294 17 C 3.662806 3.767653 3.265683 3.189702 3.402849 18 C 4.453883 5.087813 4.490161 3.485730 3.327900 19 O 4.102995 5.410405 5.409325 3.347245 2.759998 20 H 2.498945 2.896713 3.894056 3.513402 3.658427 21 H 4.404160 3.891457 2.899630 4.058558 4.425291 22 O 3.107521 5.121188 6.111667 3.472829 2.693231 23 O 5.595001 6.108158 5.115210 4.338374 4.176414 11 12 13 14 15 11 H 0.000000 12 C 2.170387 0.000000 13 H 2.261903 1.126151 0.000000 14 H 2.902391 1.124034 1.800443 0.000000 15 C 3.967956 3.483876 4.570760 3.324402 0.000000 16 C 3.885503 3.189064 4.276881 3.401948 1.488136 17 C 4.277282 2.833690 3.887037 2.890213 2.330310 18 C 4.572554 2.945271 3.967803 2.417470 2.279494 19 O 4.390169 3.345583 4.388283 2.757005 1.409499 20 H 4.436127 4.055711 5.077385 4.423197 2.248881 21 H 5.080261 3.518993 4.442304 3.664885 3.344668 22 O 4.299352 4.336466 5.339179 4.171970 1.220508 23 O 5.341062 3.472477 4.298416 2.694954 3.406477 16 17 18 19 20 16 C 0.000000 17 C 1.410466 0.000000 18 C 2.330058 1.488176 0.000000 19 O 2.360268 2.360473 1.409570 0.000000 20 H 1.092646 2.233781 3.345496 3.342267 0.000000 21 H 2.233855 1.092520 2.247528 3.340888 2.691459 22 O 2.503207 3.539128 3.406517 2.233762 2.932751 23 O 3.538915 2.503252 1.220521 2.233749 4.532624 21 22 23 21 H 0.000000 22 O 4.531580 0.000000 23 O 2.931526 4.437198 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 -1.369755 -1.354635 0.135848 2 6 0 -1.369254 1.356067 0.131675 3 6 0 -2.306192 0.697660 -0.664683 4 6 0 -2.306438 -0.698580 -0.662431 5 1 0 -1.212330 -2.440788 0.034937 6 1 0 -1.209783 2.441491 0.025937 7 1 0 -2.915056 1.253285 -1.392266 8 1 0 -2.915327 -1.256199 -1.388487 9 6 0 -0.966441 0.763579 1.438024 10 1 0 0.043996 1.148604 1.743803 11 1 0 -1.693963 1.134148 2.213576 12 6 0 -0.966042 -0.758531 1.439965 13 1 0 -1.693255 -1.127753 2.216529 14 1 0 0.044814 -1.142428 1.746958 15 6 0 1.426068 1.138769 -0.237968 16 6 0 0.291867 0.705664 -1.098525 17 6 0 0.290456 -0.704801 -1.099351 18 6 0 1.423607 -1.140724 -0.238764 19 8 0 2.077063 -0.001816 0.273850 20 1 0 -0.066086 1.346883 -1.907587 21 1 0 -0.064481 -1.344573 -1.910715 22 8 0 1.888784 2.217039 0.097991 23 8 0 1.883429 -2.220156 0.097481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203519 0.8810910 0.6755586 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5924244752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.007233 0.000619 0.014251 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.504205674251E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.88D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.55D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.54D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.80D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.80D-08 Max=5.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.51D-09 Max=1.07D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.47D-09 Max=9.90D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000710025 -0.000000893 -0.000252608 2 6 0.000611257 -0.000201049 -0.000065113 3 6 -0.000306015 -0.000166014 -0.000168196 4 6 -0.000298282 0.000332836 -0.000304075 5 1 0.000075667 -0.000082946 -0.000084044 6 1 -0.000081881 0.000086349 0.000079623 7 1 -0.000025890 0.000007618 -0.000009302 8 1 -0.000041281 -0.000012675 0.000009065 9 6 -0.000092494 -0.000022397 -0.000056522 10 1 0.000168295 0.000084969 0.000110058 11 1 -0.000021857 0.000006726 -0.000018347 12 6 0.000025486 0.000050459 0.000140000 13 1 -0.000000075 0.000042157 0.000027113 14 1 0.000003766 -0.000023375 -0.000017021 15 6 -0.000025065 0.000029475 -0.000117858 16 6 -0.000626168 0.000604005 0.000243579 17 6 -0.000222710 -0.000648688 0.000445890 18 6 -0.000002420 -0.000060224 -0.000009103 19 8 0.000043936 -0.000009364 0.000037434 20 1 0.000236609 0.000041265 -0.000083449 21 1 -0.000171397 -0.000077362 0.000035258 22 8 0.000012576 0.000106453 0.000039762 23 8 0.000027917 -0.000087325 0.000017857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710025 RMS 0.000214977 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000649306 RMS 0.000093141 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 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 --- -0.06737 0.00181 0.00342 0.00736 0.00809 Eigenvalues --- 0.01124 0.01163 0.01197 0.01560 0.01633 Eigenvalues --- 0.02047 0.02103 0.02187 0.02508 0.03135 Eigenvalues --- 0.03234 0.03333 0.03410 0.03726 0.03737 Eigenvalues --- 0.03785 0.04030 0.04584 0.04898 0.05465 Eigenvalues --- 0.05700 0.06141 0.06273 0.07557 0.08139 Eigenvalues --- 0.08529 0.08871 0.11042 0.11065 0.11514 Eigenvalues --- 0.12429 0.14113 0.15819 0.16609 0.24389 Eigenvalues --- 0.26995 0.29755 0.31083 0.31561 0.32076 Eigenvalues --- 0.33785 0.34329 0.35030 0.35282 0.36028 Eigenvalues --- 0.36331 0.37606 0.38265 0.38760 0.38968 Eigenvalues --- 0.40135 0.42355 0.49805 0.52906 0.60471 Eigenvalues --- 0.67227 1.17567 1.184961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 R21 D79 R1 1 0.57253 0.54161 -0.14798 -0.13158 -0.13048 R5 R9 D81 D27 D3 1 -0.13020 0.12894 0.11893 0.11755 -0.11734 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06507 -0.13048 -0.00079 -0.06737 2 R2 -0.00474 -0.00219 0.00001 0.00181 3 R3 0.03747 -0.00959 0.00002 0.00342 4 R4 -0.41451 0.57253 -0.00006 0.00736 5 R5 0.06560 -0.13020 -0.00002 0.00809 6 R6 -0.00476 -0.00188 -0.00003 0.01124 7 R7 0.03693 -0.01221 -0.00001 0.01163 8 R8 -0.44359 0.54161 0.00006 0.01197 9 R9 -0.03764 0.12894 0.00002 0.01560 10 R10 -0.00671 0.00041 -0.00002 0.01633 11 R11 -0.00672 0.00064 0.00001 0.02047 12 R12 -0.00535 0.00246 -0.00003 0.02103 13 R13 -0.01688 0.00147 -0.00009 0.02187 14 R14 0.01840 0.00619 -0.00008 0.02508 15 R15 0.09737 0.04011 0.00008 0.03135 16 R16 -0.01668 0.00091 0.00013 0.03234 17 R17 -0.01465 -0.00075 -0.00013 0.03333 18 R18 0.01620 0.01465 -0.00012 0.03410 19 R19 -0.00671 0.00161 0.00006 0.03726 20 R20 -0.01185 -0.00424 0.00006 0.03737 21 R21 0.07347 -0.14798 -0.00008 0.03785 22 R22 0.00633 -0.00791 -0.00009 0.04030 23 R23 0.01752 0.01093 0.00006 0.04584 24 R24 0.00134 -0.00679 0.00004 0.04898 25 R25 -0.00587 0.00220 0.00013 0.05465 26 R26 -0.01186 -0.00428 0.00001 0.05700 27 A1 -0.02291 0.01552 -0.00027 0.06141 28 A2 -0.02677 0.03186 -0.00013 0.06273 29 A3 0.04041 -0.04472 -0.00015 0.07557 30 A4 -0.01612 0.00067 -0.00020 0.08139 31 A5 0.06197 -0.02390 -0.00008 0.08529 32 A6 0.06358 -0.05177 0.00006 0.08871 33 A7 -0.02214 0.01774 0.00003 0.11042 34 A8 -0.02930 0.03171 0.00005 0.11065 35 A9 0.04663 -0.03992 0.00001 0.11514 36 A10 -0.01233 -0.00175 0.00013 0.12429 37 A11 0.05464 -0.02721 -0.00002 0.14113 38 A12 0.05997 -0.05294 0.00001 0.15819 39 A13 -0.01915 0.01414 0.00001 0.16609 40 A14 0.00509 0.02326 0.00005 0.24389 41 A15 0.02095 -0.03661 0.00002 0.26995 42 A16 -0.01959 0.01706 0.00020 0.29755 43 A17 0.00628 0.02191 0.00001 0.31083 44 A18 0.02079 -0.03808 0.00001 0.31561 45 A19 0.00191 -0.00293 0.00004 0.32076 46 A20 -0.00091 -0.02214 0.00004 0.33785 47 A21 -0.01730 0.01854 -0.00008 0.34329 48 A22 0.00521 0.00497 0.00000 0.35030 49 A23 0.00129 0.01345 0.00003 0.35282 50 A24 0.01138 -0.01382 0.00001 0.36028 51 A25 -0.05063 0.06774 -0.00002 0.36331 52 A26 -0.02693 0.01290 0.00000 0.37606 53 A27 0.00922 -0.01529 -0.00002 0.38265 54 A28 -0.00026 0.00209 0.00023 0.38760 55 A29 0.00828 -0.01435 0.00000 0.38968 56 A30 0.01096 0.00925 -0.00028 0.40135 57 A31 0.00050 0.00394 0.00015 0.42355 58 A32 0.00147 -0.01362 -0.00020 0.49805 59 A33 -0.02751 0.00465 0.00009 0.52906 60 A34 0.02604 0.00897 -0.00002 0.60471 61 A35 0.03556 -0.04479 0.00050 0.67227 62 A36 0.01708 -0.00751 -0.00001 1.17567 63 A37 0.11079 -0.06104 0.00018 1.18496 64 A38 -0.00965 0.01971 0.000001000.00000 65 A39 -0.02492 -0.00469 0.000001000.00000 66 A40 -0.05221 0.04234 0.000001000.00000 67 A41 0.01305 -0.02000 0.000001000.00000 68 A42 0.04502 -0.05097 0.000001000.00000 69 A43 0.11052 -0.06504 0.000001000.00000 70 A44 -0.01411 0.02499 0.000001000.00000 71 A45 -0.05819 0.03900 0.000001000.00000 72 A46 -0.01689 0.00571 0.000001000.00000 73 A47 0.00340 -0.01537 0.000001000.00000 74 A48 -0.02849 0.00626 0.000001000.00000 75 A49 0.02510 0.00911 0.000001000.00000 76 A50 0.01888 -0.01490 0.000001000.00000 77 A51 -0.10220 0.08679 0.000001000.00000 78 D1 -0.05609 0.01655 0.000001000.00000 79 D2 -0.00427 0.01875 0.000001000.00000 80 D3 0.13071 -0.11734 0.000001000.00000 81 D4 0.18253 -0.11514 0.000001000.00000 82 D5 0.03741 -0.03614 0.000001000.00000 83 D6 0.08923 -0.03394 0.000001000.00000 84 D7 -0.13553 0.10990 0.000001000.00000 85 D8 -0.13549 0.08934 0.000001000.00000 86 D9 -0.12990 0.08659 0.000001000.00000 87 D10 0.04431 -0.02095 0.000001000.00000 88 D11 0.04435 -0.04152 0.000001000.00000 89 D12 0.04994 -0.04426 0.000001000.00000 90 D13 -0.05653 0.03429 0.000001000.00000 91 D14 -0.05648 0.01372 0.000001000.00000 92 D15 -0.05090 0.01098 0.000001000.00000 93 D16 -0.00250 0.00525 0.000001000.00000 94 D17 0.00421 0.00591 0.000001000.00000 95 D18 0.01300 -0.00599 0.000001000.00000 96 D19 -0.00979 0.00943 0.000001000.00000 97 D20 -0.00309 0.01010 0.000001000.00000 98 D21 0.00570 -0.00180 0.000001000.00000 99 D22 0.00563 -0.00899 0.000001000.00000 100 D23 0.01234 -0.00832 0.000001000.00000 101 D24 0.02113 -0.02023 0.000001000.00000 102 D25 0.04970 -0.01543 0.000001000.00000 103 D26 0.00166 -0.01715 0.000001000.00000 104 D27 -0.13139 0.11755 0.000001000.00000 105 D28 -0.17943 0.11582 0.000001000.00000 106 D29 -0.03911 0.03788 0.000001000.00000 107 D30 -0.08715 0.03616 0.000001000.00000 108 D31 0.10363 -0.08502 0.000001000.00000 109 D32 0.11031 -0.09295 0.000001000.00000 110 D33 0.11320 -0.11408 0.000001000.00000 111 D34 -0.07142 0.04604 0.000001000.00000 112 D35 -0.06475 0.03811 0.000001000.00000 113 D36 -0.06185 0.01697 0.000001000.00000 114 D37 0.02017 -0.01436 0.000001000.00000 115 D38 0.02684 -0.02229 0.000001000.00000 116 D39 0.02973 -0.04342 0.000001000.00000 117 D40 -0.01166 -0.00228 0.000001000.00000 118 D41 -0.00259 -0.00117 0.000001000.00000 119 D42 -0.01124 0.01863 0.000001000.00000 120 D43 -0.00518 -0.00928 0.000001000.00000 121 D44 0.00389 -0.00817 0.000001000.00000 122 D45 -0.00476 0.01163 0.000001000.00000 123 D46 -0.02135 0.01256 0.000001000.00000 124 D47 -0.01228 0.01368 0.000001000.00000 125 D48 -0.02093 0.03347 0.000001000.00000 126 D49 0.00786 0.00154 0.000001000.00000 127 D50 -0.04233 -0.00667 0.000001000.00000 128 D51 0.05416 0.00926 0.000001000.00000 129 D52 0.00397 0.00104 0.000001000.00000 130 D53 0.04200 -0.05521 0.000001000.00000 131 D54 0.03923 -0.03037 0.000001000.00000 132 D55 0.02208 -0.02386 0.000001000.00000 133 D56 0.01518 0.00325 0.000001000.00000 134 D57 0.01514 0.02432 0.000001000.00000 135 D58 0.00353 0.02260 0.000001000.00000 136 D59 0.02436 -0.01684 0.000001000.00000 137 D60 0.02432 0.00423 0.000001000.00000 138 D61 0.01271 0.00251 0.000001000.00000 139 D62 0.01076 -0.02248 0.000001000.00000 140 D63 0.01073 -0.00141 0.000001000.00000 141 D64 -0.00088 -0.00313 0.000001000.00000 142 D65 0.08741 -0.05359 0.000001000.00000 143 D66 0.03270 -0.00024 0.000001000.00000 144 D67 0.00293 0.01969 0.000001000.00000 145 D68 0.17959 -0.10063 0.000001000.00000 146 D69 0.03266 -0.00200 0.000001000.00000 147 D70 0.00289 0.01793 0.000001000.00000 148 D71 0.17955 -0.10239 0.000001000.00000 149 D72 -0.00056 -0.03986 0.000001000.00000 150 D73 -0.00042 -0.03847 0.000001000.00000 151 D74 0.00340 -0.00272 0.000001000.00000 152 D75 -0.04672 0.05241 0.000001000.00000 153 D76 0.13231 -0.08630 0.000001000.00000 154 D77 0.04641 -0.04800 0.000001000.00000 155 D78 -0.00371 0.00713 0.000001000.00000 156 D79 0.17532 -0.13158 0.000001000.00000 157 D80 -0.13206 0.06380 0.000001000.00000 158 D81 -0.18218 0.11893 0.000001000.00000 159 D82 -0.00315 -0.01978 0.000001000.00000 160 D83 -0.04762 0.04505 0.000001000.00000 161 D84 0.15034 -0.08922 0.000001000.00000 162 D85 -0.02438 0.00261 0.000001000.00000 163 D86 -0.02762 0.00531 0.000001000.00000 164 D87 0.00334 -0.03175 0.000001000.00000 165 D88 0.00011 -0.02904 0.000001000.00000 166 D89 -0.17828 0.10893 0.000001000.00000 167 D90 -0.18151 0.11163 0.000001000.00000 168 D91 -0.00178 0.04433 0.000001000.00000 169 D92 0.00070 0.04220 0.000001000.00000 RFO step: Lambda0=9.298613025D-06 Lambda=-7.87844603D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153585 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63549 0.00048 0.00000 -0.00050 -0.00050 2.63499 R2 2.08273 0.00010 0.00000 0.00022 0.00022 2.08295 R3 2.81502 0.00017 0.00000 0.00022 0.00023 2.81525 R4 4.09870 -0.00065 0.00000 0.00269 0.00269 4.10139 R5 2.63584 0.00036 0.00000 -0.00085 -0.00085 2.63499 R6 2.08278 0.00006 0.00000 0.00016 0.00016 2.08295 R7 2.81553 0.00002 0.00000 -0.00029 -0.00029 2.81524 R8 4.09497 -0.00029 0.00000 0.00649 0.00649 4.10147 R9 2.63851 -0.00011 0.00000 0.00098 0.00098 2.63949 R10 2.07768 0.00002 0.00000 0.00005 0.00005 2.07773 R11 2.07770 0.00002 0.00000 0.00003 0.00003 2.07773 R12 2.12351 0.00016 0.00000 0.00058 0.00058 2.12409 R13 2.12801 0.00000 0.00000 0.00013 0.00013 2.12815 R14 2.87637 0.00000 0.00000 -0.00006 -0.00006 2.87632 R15 6.91342 -0.00001 0.00000 0.00328 0.00328 6.91671 R16 2.12812 0.00001 0.00000 0.00003 0.00003 2.12815 R17 2.12412 0.00001 0.00000 -0.00003 -0.00003 2.12409 R18 2.81217 -0.00002 0.00000 0.00010 0.00010 2.81227 R19 2.66357 0.00014 0.00000 0.00026 0.00026 2.66382 R20 2.30643 0.00011 0.00000 0.00005 0.00005 2.30648 R21 2.66539 0.00053 0.00000 -0.00067 -0.00067 2.66473 R22 2.06480 0.00001 0.00000 -0.00013 -0.00013 2.06467 R23 2.81225 0.00005 0.00000 0.00003 0.00003 2.81227 R24 2.06456 0.00008 0.00000 0.00011 0.00011 2.06467 R25 2.66370 0.00013 0.00000 0.00012 0.00012 2.66382 R26 2.30645 0.00009 0.00000 0.00003 0.00003 2.30648 A1 2.10263 0.00000 0.00000 0.00018 0.00018 2.10281 A2 2.08849 -0.00003 0.00000 0.00057 0.00057 2.08906 A3 1.61800 0.00007 0.00000 0.00052 0.00052 1.61852 A4 2.02173 0.00003 0.00000 0.00036 0.00035 2.02209 A5 1.70499 -0.00007 0.00000 -0.00235 -0.00235 1.70264 A6 1.74287 -0.00001 0.00000 -0.00101 -0.00101 1.74186 A7 2.10283 -0.00004 0.00000 -0.00001 -0.00001 2.10282 A8 2.08804 0.00005 0.00000 0.00103 0.00102 2.08907 A9 1.61993 0.00002 0.00000 -0.00140 -0.00140 1.61853 A10 2.02264 -0.00004 0.00000 -0.00055 -0.00055 2.02209 A11 1.70138 0.00006 0.00000 0.00124 0.00124 1.70262 A12 1.74280 -0.00002 0.00000 -0.00097 -0.00097 1.74183 A13 2.06148 -0.00002 0.00000 0.00004 0.00004 2.06152 A14 2.10746 0.00002 0.00000 0.00034 0.00034 2.10780 A15 2.10172 0.00000 0.00000 -0.00043 -0.00043 2.10129 A16 2.06146 -0.00005 0.00000 0.00005 0.00005 2.06152 A17 2.10756 0.00002 0.00000 0.00023 0.00023 2.10780 A18 2.10157 0.00002 0.00000 -0.00028 -0.00028 2.10129 A19 1.92351 0.00004 0.00000 0.00065 0.00065 1.92416 A20 1.87374 -0.00002 0.00000 -0.00074 -0.00074 1.87300 A21 1.98106 0.00000 0.00000 0.00019 0.00019 1.98125 A22 1.85539 0.00000 0.00000 -0.00036 -0.00036 1.85503 A23 1.91990 -0.00003 0.00000 0.00041 0.00041 1.92031 A24 1.90537 0.00001 0.00000 -0.00023 -0.00023 1.90514 A25 1.28692 -0.00006 0.00000 -0.00003 -0.00003 1.28689 A26 1.98120 0.00002 0.00000 0.00006 0.00006 1.98125 A27 1.87285 0.00003 0.00000 0.00014 0.00014 1.87300 A28 1.92427 -0.00003 0.00000 -0.00011 -0.00011 1.92416 A29 1.90559 -0.00004 0.00000 -0.00045 -0.00045 1.90514 A30 1.91997 0.00001 0.00000 0.00034 0.00034 1.92031 A31 1.85503 0.00001 0.00000 0.00000 0.00000 1.85503 A32 1.90338 -0.00001 0.00000 -0.00008 -0.00008 1.90330 A33 2.35357 -0.00002 0.00000 0.00001 0.00001 2.35357 A34 2.02623 0.00003 0.00000 0.00008 0.00008 2.02631 A35 1.74021 0.00004 0.00000 -0.00203 -0.00203 1.73818 A36 1.87518 -0.00005 0.00000 -0.00003 -0.00003 1.87515 A37 1.56389 0.00005 0.00000 0.00031 0.00031 1.56420 A38 1.86726 -0.00003 0.00000 0.00000 0.00000 1.86726 A39 2.10259 -0.00002 0.00000 -0.00103 -0.00104 2.10156 A40 2.19702 0.00003 0.00000 0.00176 0.00176 2.19878 A41 1.87553 0.00002 0.00000 -0.00036 -0.00036 1.87517 A42 1.73731 0.00005 0.00000 0.00082 0.00082 1.73814 A43 1.56961 -0.00009 0.00000 -0.00535 -0.00534 1.56426 A44 1.86693 -0.00002 0.00000 0.00033 0.00033 1.86726 A45 2.19734 0.00002 0.00000 0.00143 0.00142 2.19877 A46 2.10053 0.00002 0.00000 0.00103 0.00102 2.10155 A47 1.90352 -0.00004 0.00000 -0.00022 -0.00022 1.90330 A48 2.35356 0.00001 0.00000 0.00001 0.00001 2.35357 A49 2.02611 0.00003 0.00000 0.00021 0.00021 2.02632 A50 1.88353 0.00011 0.00000 -0.00002 -0.00002 1.88351 A51 0.67501 -0.00006 0.00000 0.00022 0.00022 0.67523 D1 -2.95059 0.00000 0.00000 0.00154 0.00154 -2.94905 D2 0.02185 0.00002 0.00000 0.00156 0.00156 0.02341 D3 0.60133 0.00000 0.00000 -0.00164 -0.00164 0.59970 D4 -2.70942 0.00002 0.00000 -0.00161 -0.00161 -2.71103 D5 -1.19556 -0.00004 0.00000 -0.00087 -0.00087 -1.19642 D6 1.77688 -0.00001 0.00000 -0.00085 -0.00085 1.77603 D7 -0.57479 -0.00003 0.00000 0.00094 0.00094 -0.57386 D8 1.53223 -0.00004 0.00000 0.00051 0.00051 1.53274 D9 -2.73784 -0.00003 0.00000 0.00054 0.00054 -2.73730 D10 2.95875 -0.00003 0.00000 -0.00205 -0.00205 2.95670 D11 -1.21741 -0.00004 0.00000 -0.00248 -0.00248 -1.21989 D12 0.79571 -0.00003 0.00000 -0.00245 -0.00245 0.79326 D13 1.15071 0.00005 0.00000 0.00109 0.00109 1.15180 D14 -3.02545 0.00003 0.00000 0.00066 0.00066 -3.02479 D15 -1.01233 0.00004 0.00000 0.00069 0.00069 -1.01164 D16 1.03854 -0.00003 0.00000 -0.00234 -0.00234 1.03620 D17 2.98090 -0.00002 0.00000 -0.00175 -0.00175 2.97915 D18 -1.19376 -0.00002 0.00000 -0.00166 -0.00167 -1.19542 D19 -3.12856 -0.00002 0.00000 -0.00238 -0.00238 -3.13094 D20 -1.18620 -0.00002 0.00000 -0.00179 -0.00179 -1.18799 D21 0.92233 -0.00001 0.00000 -0.00170 -0.00171 0.92062 D22 -1.06868 -0.00001 0.00000 -0.00289 -0.00288 -1.07157 D23 0.87368 -0.00001 0.00000 -0.00230 -0.00230 0.87138 D24 2.98221 0.00000 0.00000 -0.00221 -0.00222 2.97999 D25 2.94833 0.00003 0.00000 0.00069 0.00069 2.94902 D26 -0.02457 0.00004 0.00000 0.00113 0.00113 -0.02344 D27 -0.60156 -0.00004 0.00000 0.00187 0.00187 -0.59968 D28 2.70873 -0.00004 0.00000 0.00231 0.00231 2.71104 D29 1.19632 -0.00004 0.00000 0.00009 0.00009 1.19641 D30 -1.77658 -0.00004 0.00000 0.00053 0.00053 -1.77605 D31 2.73847 0.00003 0.00000 -0.00116 -0.00116 2.73731 D32 -1.53107 0.00004 0.00000 -0.00166 -0.00166 -1.53273 D33 0.57620 0.00003 0.00000 -0.00234 -0.00234 0.57386 D34 -0.79328 -0.00004 0.00000 0.00007 0.00007 -0.79321 D35 1.22037 -0.00003 0.00000 -0.00043 -0.00043 1.21994 D36 -2.95554 -0.00004 0.00000 -0.00111 -0.00111 -2.95666 D37 1.01084 0.00001 0.00000 0.00081 0.00081 1.01165 D38 3.02449 0.00002 0.00000 0.00031 0.00031 3.02480 D39 -1.15142 0.00001 0.00000 -0.00037 -0.00037 -1.15179 D40 -2.97721 -0.00004 0.00000 -0.00186 -0.00186 -2.97906 D41 -1.03342 -0.00007 0.00000 -0.00268 -0.00269 -1.03611 D42 1.19618 -0.00003 0.00000 -0.00067 -0.00067 1.19551 D43 1.18983 -0.00001 0.00000 -0.00176 -0.00176 1.18808 D44 3.13362 -0.00004 0.00000 -0.00258 -0.00258 3.13103 D45 -0.91996 0.00000 0.00000 -0.00057 -0.00057 -0.92054 D46 -0.87001 0.00002 0.00000 -0.00129 -0.00129 -0.87129 D47 1.07378 -0.00002 0.00000 -0.00211 -0.00211 1.07166 D48 -2.97981 0.00002 0.00000 -0.00010 -0.00010 -2.97991 D49 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D50 -2.97315 -0.00002 0.00000 0.00003 0.00003 -2.97312 D51 2.97336 0.00000 0.00000 -0.00026 -0.00026 2.97310 D52 0.00032 -0.00002 0.00000 -0.00033 -0.00033 -0.00001 D53 -0.45798 0.00001 0.00000 -0.00147 -0.00147 -0.45945 D54 -2.48315 0.00002 0.00000 -0.00073 -0.00073 -2.48388 D55 1.73930 0.00002 0.00000 -0.00047 -0.00047 1.73883 D56 -0.00100 0.00002 0.00000 0.00100 0.00100 -0.00001 D57 -2.08948 0.00000 0.00000 0.00109 0.00109 -2.08839 D58 2.16438 0.00001 0.00000 0.00115 0.00115 2.16553 D59 -2.16523 -0.00001 0.00000 -0.00031 -0.00031 -2.16554 D60 2.02948 -0.00003 0.00000 -0.00022 -0.00022 2.02926 D61 0.00015 -0.00002 0.00000 -0.00016 -0.00016 -0.00001 D62 2.08835 0.00000 0.00000 0.00002 0.00002 2.08837 D63 -0.00012 -0.00002 0.00000 0.00012 0.00012 -0.00001 D64 -2.02945 -0.00001 0.00000 0.00018 0.00018 -2.02927 D65 -1.69839 0.00011 0.00000 0.00006 0.00006 -1.69833 D66 1.93945 -0.00004 0.00000 -0.00020 -0.00020 1.93925 D67 -0.01055 0.00000 0.00000 0.00064 0.00064 -0.00991 D68 -2.68030 0.00003 0.00000 -0.00129 -0.00129 -2.68159 D69 -1.20537 -0.00003 0.00000 0.00011 0.00011 -1.20526 D70 3.12782 0.00002 0.00000 0.00094 0.00094 3.12876 D71 0.45807 0.00005 0.00000 -0.00099 -0.00099 0.45708 D72 0.01675 0.00000 0.00000 -0.00062 -0.00062 0.01613 D73 -3.12230 -0.00001 0.00000 -0.00086 -0.00086 -3.12316 D74 -0.00287 0.00004 0.00000 0.00282 0.00282 -0.00005 D75 -1.85499 -0.00002 0.00000 0.00190 0.00190 -1.85309 D76 1.79603 -0.00005 0.00000 -0.00387 -0.00387 1.79215 D77 1.85250 0.00005 0.00000 0.00053 0.00053 1.85302 D78 0.00038 0.00000 0.00000 -0.00039 -0.00039 -0.00001 D79 -2.63179 -0.00003 0.00000 -0.00617 -0.00617 -2.63796 D80 -1.79375 0.00000 0.00000 0.00158 0.00158 -1.79217 D81 2.63732 -0.00005 0.00000 0.00066 0.00066 2.63798 D82 0.00515 -0.00008 0.00000 -0.00512 -0.00512 0.00003 D83 -1.21335 0.00003 0.00000 0.00200 0.00200 -1.21135 D84 2.49453 0.00009 0.00000 0.00041 0.00041 2.49493 D85 -1.93922 -0.00004 0.00000 -0.00001 -0.00001 -1.93923 D86 1.20455 -0.00003 0.00000 0.00073 0.00073 1.20527 D87 0.00991 0.00000 0.00000 0.00002 0.00002 0.00994 D88 -3.12951 0.00000 0.00000 0.00077 0.00077 -3.12874 D89 2.67600 0.00003 0.00000 0.00557 0.00557 2.68157 D90 -0.46342 0.00003 0.00000 0.00631 0.00631 -0.45711 D91 -0.01651 0.00000 0.00000 0.00038 0.00038 -0.01614 D92 3.12336 0.00000 0.00000 -0.00021 -0.00021 3.12316 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.007051 0.001800 NO RMS Displacement 0.001536 0.001200 NO Predicted change in Energy= 7.107262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286773 -1.470549 0.094638 2 6 0 -1.169374 1.237350 0.039987 3 6 0 -2.125527 0.604915 -0.753792 4 6 0 -2.186020 -0.790249 -0.725631 5 1 0 -1.174163 -2.564113 0.014709 6 1 0 -0.962690 2.312953 -0.083745 7 1 0 -2.702515 1.171830 -1.498484 8 1 0 -2.811199 -1.334652 -1.447883 9 6 0 -0.802797 0.652973 1.360409 10 1 0 0.220827 1.000167 1.668740 11 1 0 -1.520241 1.069418 2.122050 12 6 0 -0.868706 -0.867371 1.391092 13 1 0 -1.618150 -1.189180 2.167637 14 1 0 0.121586 -1.289111 1.714935 15 6 0 1.617727 0.893646 -0.299903 16 6 0 0.474964 0.490559 -1.163800 17 6 0 0.413843 -0.917942 -1.135404 18 6 0 1.518931 -1.383386 -0.254011 19 8 0 2.215103 -0.262476 0.241940 20 1 0 0.152409 1.130573 -1.988460 21 1 0 0.035664 -1.560264 -1.934234 22 8 0 2.121769 1.958406 0.019369 23 8 0 1.929450 -2.474085 0.108695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710993 0.000000 3 C 2.393928 1.394377 0.000000 4 C 1.394379 2.393928 1.396758 0.000000 5 H 1.102249 3.801550 3.396826 2.172223 0.000000 6 H 3.801544 1.102248 2.172222 3.396824 4.882641 7 H 3.394779 2.172948 1.099487 2.171134 4.310787 8 H 2.172950 3.394781 2.171135 1.099487 2.516075 9 C 2.519078 1.489762 2.494348 2.889248 3.506916 10 H 3.294707 2.154472 3.395624 3.838165 4.169641 11 H 3.258272 2.118088 2.975333 3.465675 4.214642 12 C 1.489764 2.519074 2.889248 2.494349 2.206053 13 H 2.118090 3.258273 3.465683 2.975335 2.592810 14 H 2.154474 3.294698 3.838160 3.395625 2.489049 15 C 3.765793 2.828708 3.781710 4.181535 4.455303 16 C 2.921185 2.170402 2.635097 2.985514 3.665995 17 C 2.170361 2.921199 2.985485 2.635053 2.560156 18 C 2.828626 3.765857 4.181531 3.781653 2.952809 19 O 3.707327 3.707418 4.537061 4.537028 4.103205 20 H 3.629928 2.423450 2.643807 3.279107 4.407174 21 H 2.423471 3.629919 3.279053 2.643771 2.503951 22 O 4.835447 3.369268 4.524294 5.164026 5.596102 23 O 3.369180 4.835513 5.164007 4.524212 3.106341 6 7 8 9 10 6 H 0.000000 7 H 2.516076 0.000000 8 H 4.310787 2.509348 0.000000 9 C 2.206056 3.471514 3.983822 0.000000 10 H 2.489040 4.313548 4.935372 1.124018 0.000000 11 H 2.592832 3.810056 4.493389 1.126167 1.800446 12 C 3.506913 3.983823 3.471514 1.522081 2.179878 13 H 4.214652 4.493402 3.810054 2.170241 2.902409 14 H 4.169625 4.935366 4.313551 2.179876 2.291894 15 C 2.952916 4.492046 5.089062 2.945080 2.416243 16 C 2.560173 3.266882 3.769743 2.833845 2.889215 17 C 3.665994 3.769703 3.266831 3.190151 3.402884 18 C 4.455374 5.089052 4.491963 3.484757 3.326165 19 O 4.103325 5.410109 5.410062 3.346153 2.758109 20 H 2.503879 2.896959 3.892625 3.515031 3.660164 21 H 4.407134 3.892537 2.896906 4.056613 4.423971 22 O 3.106481 5.118231 6.109928 3.472121 2.692995 23 O 5.596182 6.109896 5.118105 4.337102 4.174154 11 12 13 14 15 11 H 0.000000 12 C 2.170241 0.000000 13 H 2.261179 1.126166 0.000000 14 H 2.902412 1.124018 1.800446 0.000000 15 C 3.967820 3.484679 4.571413 3.326024 0.000000 16 C 3.887510 3.190124 4.277981 3.402825 1.488188 17 C 4.278000 2.833844 3.887498 2.889224 2.330075 18 C 4.571486 2.945071 3.967792 2.416239 2.279636 19 O 4.388799 3.346091 4.388727 2.757990 1.409634 20 H 4.438220 4.056578 5.078315 4.423908 2.248225 21 H 5.078338 3.515079 4.438260 3.660239 3.345988 22 O 4.298349 4.337001 5.339415 4.173972 1.220535 23 O 5.339512 3.472139 4.298336 2.693055 3.406719 16 17 18 19 20 16 C 0.000000 17 C 1.410112 0.000000 18 C 2.330076 1.488191 0.000000 19 O 2.360349 2.360350 1.409633 0.000000 20 H 1.092577 2.234383 3.345996 3.342152 0.000000 21 H 2.234375 1.092578 2.248225 3.342147 2.693915 22 O 2.503283 3.538910 3.406718 2.233957 2.931733 23 O 3.538911 2.503284 1.220535 2.233958 4.533156 21 22 23 21 H 0.000000 22 O 4.533149 0.000000 23 O 2.931733 4.437561 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 -1.370565 -1.355506 0.134291 2 6 0 -1.370679 1.355487 0.134198 3 6 0 -2.306645 0.698303 -0.663527 4 6 0 -2.306592 -0.698456 -0.663474 5 1 0 -1.211689 -2.441331 0.030876 6 1 0 -1.211863 2.441310 0.030682 7 1 0 -2.915072 1.254546 -1.391045 8 1 0 -2.914984 -1.254802 -1.390943 9 6 0 -0.965869 0.761095 1.438888 10 1 0 0.044891 1.146059 1.744804 11 1 0 -1.692862 1.130639 2.215529 12 6 0 -0.965801 -0.760986 1.438941 13 1 0 -1.692756 -1.130541 2.215611 14 1 0 0.044996 -1.145835 1.744876 15 6 0 1.425070 1.139826 -0.238450 16 6 0 0.292071 0.705050 -1.099837 17 6 0 0.292073 -0.705062 -1.099818 18 6 0 1.425088 -1.139810 -0.238434 19 8 0 2.077235 0.000016 0.273978 20 1 0 -0.066137 1.346947 -1.908156 21 1 0 -0.066111 -1.346967 -1.908143 22 8 0 1.885908 2.218793 0.097951 23 8 0 1.885942 -2.218768 0.097976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200806 0.8808671 0.6754205 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5608566351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000263 -0.000010 -0.000318 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.504198512918E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000002384 -0.000000648 -0.000000097 2 6 0.000004434 -0.000000257 -0.000001501 3 6 -0.000001306 -0.000000883 -0.000001356 4 6 -0.000001466 0.000001684 -0.000001056 5 1 -0.000000136 -0.000000174 -0.000000112 6 1 -0.000000901 0.000000644 0.000000625 7 1 -0.000000274 0.000000050 0.000000344 8 1 -0.000000193 0.000000047 0.000000202 9 6 -0.000000299 0.000000012 0.000000825 10 1 -0.000000110 -0.000000058 -0.000000008 11 1 0.000000067 -0.000000024 0.000000075 12 6 -0.000000088 0.000000029 0.000000129 13 1 0.000000020 0.000000012 0.000000000 14 1 -0.000000069 -0.000000051 -0.000000019 15 6 0.000001026 0.000000584 0.000000150 16 6 -0.000004321 0.000002865 0.000002442 17 6 -0.000000518 -0.000002647 0.000000394 18 6 0.000000982 -0.000000412 0.000000260 19 8 0.000000141 0.000000092 0.000000153 20 1 0.000000878 -0.000000194 -0.000001172 21 1 -0.000000090 -0.000000573 -0.000000164 22 8 -0.000000159 -0.000000135 -0.000000073 23 8 -0.000000002 0.000000037 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004434 RMS 0.000001122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002379 RMS 0.000000400 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 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 --- -0.06640 0.00182 0.00340 0.00742 0.00809 Eigenvalues --- 0.01124 0.01162 0.01197 0.01556 0.01629 Eigenvalues --- 0.02047 0.02096 0.02184 0.02507 0.03124 Eigenvalues --- 0.03225 0.03334 0.03412 0.03724 0.03731 Eigenvalues --- 0.03785 0.04030 0.04585 0.04902 0.05462 Eigenvalues --- 0.05694 0.06136 0.06270 0.07559 0.08143 Eigenvalues --- 0.08530 0.08866 0.11041 0.11064 0.11508 Eigenvalues --- 0.12425 0.14102 0.15812 0.16603 0.24384 Eigenvalues --- 0.27003 0.29735 0.31082 0.31562 0.32069 Eigenvalues --- 0.33772 0.34319 0.35018 0.35272 0.36019 Eigenvalues --- 0.36326 0.37590 0.38263 0.38760 0.38951 Eigenvalues --- 0.40130 0.42339 0.49786 0.52969 0.60479 Eigenvalues --- 0.67217 1.17543 1.184731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R8 R21 D79 R1 1 0.57153 0.54145 -0.14720 -0.13269 -0.12986 R5 R9 D81 D27 D3 1 -0.12941 0.12874 0.11924 0.11788 -0.11777 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06496 -0.12986 0.00000 -0.06640 2 R2 -0.00478 -0.00222 0.00000 0.00182 3 R3 0.03717 -0.00946 0.00000 0.00340 4 R4 -0.41413 0.57153 0.00000 0.00742 5 R5 0.06548 -0.12941 0.00000 0.00809 6 R6 -0.00478 -0.00181 0.00000 0.01124 7 R7 0.03693 -0.01209 0.00000 0.01162 8 R8 -0.44435 0.54145 0.00000 0.01197 9 R9 -0.03782 0.12874 0.00000 0.01556 10 R10 -0.00669 0.00037 0.00000 0.01629 11 R11 -0.00670 0.00060 0.00000 0.02047 12 R12 -0.00554 0.00242 0.00000 0.02096 13 R13 -0.01683 0.00146 0.00000 0.02184 14 R14 0.01835 0.00613 0.00000 0.02507 15 R15 0.09645 0.03985 0.00000 0.03124 16 R16 -0.01661 0.00092 0.00000 0.03225 17 R17 -0.01457 -0.00076 0.00000 0.03334 18 R18 0.01609 0.01491 0.00000 0.03412 19 R19 -0.00674 0.00154 0.00000 0.03724 20 R20 -0.01180 -0.00429 0.00000 0.03731 21 R21 0.07337 -0.14720 0.00000 0.03785 22 R22 0.00634 -0.00769 0.00000 0.04030 23 R23 0.01743 0.01120 0.00000 0.04585 24 R24 0.00131 -0.00676 0.00000 0.04902 25 R25 -0.00586 0.00216 0.00000 0.05462 26 R26 -0.01181 -0.00432 0.00000 0.05694 27 A1 -0.02280 0.01560 0.00000 0.06136 28 A2 -0.02657 0.03179 0.00000 0.06270 29 A3 0.03985 -0.04464 0.00000 0.07559 30 A4 -0.01593 0.00046 0.00000 0.08143 31 A5 0.06235 -0.02412 0.00000 0.08530 32 A6 0.06380 -0.05205 0.00000 0.08866 33 A7 -0.02202 0.01760 0.00000 0.11041 34 A8 -0.02923 0.03164 0.00000 0.11064 35 A9 0.04658 -0.04007 0.00000 0.11508 36 A10 -0.01213 -0.00173 0.00000 0.12425 37 A11 0.05403 -0.02675 0.00000 0.14102 38 A12 0.06016 -0.05313 0.00000 0.15812 39 A13 -0.01913 0.01422 0.00000 0.16603 40 A14 0.00501 0.02329 0.00000 0.24384 41 A15 0.02102 -0.03668 0.00000 0.27003 42 A16 -0.01946 0.01693 0.00000 0.29735 43 A17 0.00616 0.02207 0.00000 0.31082 44 A18 0.02074 -0.03809 0.00000 0.31562 45 A19 0.00177 -0.00288 0.00000 0.32069 46 A20 -0.00080 -0.02202 0.00000 0.33772 47 A21 -0.01718 0.01837 0.00000 0.34319 48 A22 0.00534 0.00491 0.00000 0.35018 49 A23 0.00108 0.01347 0.00000 0.35272 50 A24 0.01140 -0.01381 0.00000 0.36019 51 A25 -0.05054 0.06756 0.00000 0.36326 52 A26 -0.02696 0.01317 0.00000 0.37590 53 A27 0.00919 -0.01541 0.00000 0.38263 54 A28 -0.00020 0.00203 0.00000 0.38760 55 A29 0.00837 -0.01438 0.00000 0.38951 56 A30 0.01090 0.00914 0.00000 0.40130 57 A31 0.00048 0.00396 0.00000 0.42339 58 A32 0.00147 -0.01354 0.00000 0.49786 59 A33 -0.02737 0.00455 0.00000 0.52969 60 A34 0.02590 0.00899 0.00000 0.60479 61 A35 0.03572 -0.04469 0.00000 0.67217 62 A36 0.01702 -0.00752 0.00000 1.17543 63 A37 0.11042 -0.06139 0.00000 1.18473 64 A38 -0.00959 0.01955 0.000001000.00000 65 A39 -0.02412 -0.00487 0.000001000.00000 66 A40 -0.05263 0.04263 0.000001000.00000 67 A41 0.01310 -0.01993 0.000001000.00000 68 A42 0.04447 -0.05059 0.000001000.00000 69 A43 0.11141 -0.06601 0.000001000.00000 70 A44 -0.01415 0.02485 0.000001000.00000 71 A45 -0.05788 0.03887 0.000001000.00000 72 A46 -0.01646 0.00554 0.000001000.00000 73 A47 0.00344 -0.01530 0.000001000.00000 74 A48 -0.02835 0.00615 0.000001000.00000 75 A49 0.02492 0.00914 0.000001000.00000 76 A50 0.01882 -0.01477 0.000001000.00000 77 A51 -0.10205 0.08682 0.000001000.00000 78 D1 -0.05626 0.01667 0.000001000.00000 79 D2 -0.00469 0.01899 0.000001000.00000 80 D3 0.13068 -0.11777 0.000001000.00000 81 D4 0.18225 -0.11545 0.000001000.00000 82 D5 0.03737 -0.03624 0.000001000.00000 83 D6 0.08895 -0.03392 0.000001000.00000 84 D7 -0.13538 0.11029 0.000001000.00000 85 D8 -0.13527 0.08977 0.000001000.00000 86 D9 -0.12970 0.08697 0.000001000.00000 87 D10 0.04462 -0.02114 0.000001000.00000 88 D11 0.04473 -0.04166 0.000001000.00000 89 D12 0.05030 -0.04446 0.000001000.00000 90 D13 -0.05678 0.03452 0.000001000.00000 91 D14 -0.05667 0.01400 0.000001000.00000 92 D15 -0.05110 0.01119 0.000001000.00000 93 D16 -0.00169 0.00484 0.000001000.00000 94 D17 0.00477 0.00551 0.000001000.00000 95 D18 0.01364 -0.00629 0.000001000.00000 96 D19 -0.00907 0.00921 0.000001000.00000 97 D20 -0.00260 0.00988 0.000001000.00000 98 D21 0.00626 -0.00192 0.000001000.00000 99 D22 0.00634 -0.00932 0.000001000.00000 100 D23 0.01281 -0.00865 0.000001000.00000 101 D24 0.02167 -0.02045 0.000001000.00000 102 D25 0.04927 -0.01511 0.000001000.00000 103 D26 0.00137 -0.01704 0.000001000.00000 104 D27 -0.13144 0.11788 0.000001000.00000 105 D28 -0.17935 0.11596 0.000001000.00000 106 D29 -0.03883 0.03778 0.000001000.00000 107 D30 -0.08674 0.03585 0.000001000.00000 108 D31 0.10348 -0.08534 0.000001000.00000 109 D32 0.11028 -0.09326 0.000001000.00000 110 D33 0.11337 -0.11441 0.000001000.00000 111 D34 -0.07117 0.04564 0.000001000.00000 112 D35 -0.06437 0.03773 0.000001000.00000 113 D36 -0.06128 0.01658 0.000001000.00000 114 D37 0.01983 -0.01426 0.000001000.00000 115 D38 0.02663 -0.02218 0.000001000.00000 116 D39 0.02972 -0.04333 0.000001000.00000 117 D40 -0.01104 -0.00263 0.000001000.00000 118 D41 -0.00193 -0.00160 0.000001000.00000 119 D42 -0.01109 0.01832 0.000001000.00000 120 D43 -0.00456 -0.00953 0.000001000.00000 121 D44 0.00455 -0.00850 0.000001000.00000 122 D45 -0.00461 0.01143 0.000001000.00000 123 D46 -0.02083 0.01225 0.000001000.00000 124 D47 -0.01173 0.01328 0.000001000.00000 125 D48 -0.02089 0.03321 0.000001000.00000 126 D49 0.00788 0.00155 0.000001000.00000 127 D50 -0.04204 -0.00680 0.000001000.00000 128 D51 0.05401 0.00948 0.000001000.00000 129 D52 0.00409 0.00114 0.000001000.00000 130 D53 0.04238 -0.05528 0.000001000.00000 131 D54 0.03948 -0.03057 0.000001000.00000 132 D55 0.02234 -0.02405 0.000001000.00000 133 D56 0.01498 0.00317 0.000001000.00000 134 D57 0.01494 0.02423 0.000001000.00000 135 D58 0.00334 0.02257 0.000001000.00000 136 D59 0.02445 -0.01694 0.000001000.00000 137 D60 0.02440 0.00412 0.000001000.00000 138 D61 0.01280 0.00246 0.000001000.00000 139 D62 0.01081 -0.02252 0.000001000.00000 140 D63 0.01076 -0.00146 0.000001000.00000 141 D64 -0.00083 -0.00312 0.000001000.00000 142 D65 0.08694 -0.05386 0.000001000.00000 143 D66 0.03250 -0.00014 0.000001000.00000 144 D67 0.00274 0.01981 0.000001000.00000 145 D68 0.17911 -0.10075 0.000001000.00000 146 D69 0.03239 -0.00204 0.000001000.00000 147 D70 0.00263 0.01791 0.000001000.00000 148 D71 0.17900 -0.10266 0.000001000.00000 149 D72 -0.00038 -0.03997 0.000001000.00000 150 D73 -0.00021 -0.03847 0.000001000.00000 151 D74 0.00275 -0.00244 0.000001000.00000 152 D75 -0.04676 0.05230 0.000001000.00000 153 D76 0.13325 -0.08745 0.000001000.00000 154 D77 0.04592 -0.04768 0.000001000.00000 155 D78 -0.00359 0.00706 0.000001000.00000 156 D79 0.17643 -0.13269 0.000001000.00000 157 D80 -0.13217 0.06449 0.000001000.00000 158 D81 -0.18168 0.11924 0.000001000.00000 159 D82 -0.00167 -0.02052 0.000001000.00000 160 D83 -0.04769 0.04485 0.000001000.00000 161 D84 0.14997 -0.08972 0.000001000.00000 162 D85 -0.02424 0.00243 0.000001000.00000 163 D86 -0.02765 0.00512 0.000001000.00000 164 D87 0.00333 -0.03176 0.000001000.00000 165 D88 -0.00007 -0.02907 0.000001000.00000 166 D89 -0.17903 0.10974 0.000001000.00000 167 D90 -0.18243 0.11243 0.000001000.00000 168 D91 -0.00189 0.04441 0.000001000.00000 169 D92 0.00071 0.04229 0.000001000.00000 RFO step: Lambda0=1.514198072D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R4 4.10139 0.00000 0.00000 0.00007 0.00007 4.10145 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R8 4.10147 0.00000 0.00000 -0.00001 -0.00001 4.10145 R9 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 6.91671 0.00000 0.00000 0.00006 0.00006 6.91676 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R19 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R20 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R21 2.66473 0.00000 0.00000 0.00000 0.00000 2.66472 R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R23 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R24 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R25 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A2 2.08906 0.00000 0.00000 0.00000 0.00000 2.08907 A3 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A4 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A5 1.70264 0.00000 0.00000 0.00000 0.00000 1.70264 A6 1.74186 0.00000 0.00000 -0.00002 -0.00002 1.74184 A7 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A8 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A9 1.61853 0.00000 0.00000 -0.00001 -0.00001 1.61852 A10 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A11 1.70262 0.00000 0.00000 0.00002 0.00002 1.70263 A12 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A13 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A14 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A15 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A18 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A19 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A20 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A21 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A25 1.28689 0.00000 0.00000 -0.00001 -0.00001 1.28689 A26 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A27 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A28 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A31 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A32 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A33 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A34 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A35 1.73818 0.00000 0.00000 -0.00002 -0.00002 1.73816 A36 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A37 1.56420 0.00000 0.00000 0.00002 0.00002 1.56423 A38 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A39 2.10156 0.00000 0.00000 0.00000 0.00000 2.10155 A40 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A41 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A42 1.73814 0.00000 0.00000 0.00002 0.00002 1.73816 A43 1.56426 0.00000 0.00000 -0.00004 -0.00004 1.56423 A44 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A45 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A46 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A49 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A50 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A51 0.67523 0.00000 0.00000 -0.00003 -0.00003 0.67520 D1 -2.94905 0.00000 0.00000 0.00001 0.00001 -2.94904 D2 0.02341 0.00000 0.00000 0.00001 0.00001 0.02342 D3 0.59970 0.00000 0.00000 -0.00002 -0.00002 0.59968 D4 -2.71103 0.00000 0.00000 -0.00001 -0.00001 -2.71104 D5 -1.19642 0.00000 0.00000 0.00001 0.00001 -1.19642 D6 1.77603 0.00000 0.00000 0.00001 0.00001 1.77605 D7 -0.57386 0.00000 0.00000 0.00001 0.00001 -0.57385 D8 1.53274 0.00000 0.00000 0.00001 0.00001 1.53274 D9 -2.73730 0.00000 0.00000 0.00001 0.00001 -2.73730 D10 2.95670 0.00000 0.00000 -0.00001 -0.00001 2.95669 D11 -1.21989 0.00000 0.00000 -0.00001 -0.00001 -1.21990 D12 0.79326 0.00000 0.00000 -0.00002 -0.00002 0.79324 D13 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D14 -3.02479 0.00000 0.00000 0.00000 0.00000 -3.02479 D15 -1.01164 0.00000 0.00000 0.00000 0.00000 -1.01165 D16 1.03620 0.00000 0.00000 -0.00005 -0.00005 1.03615 D17 2.97915 0.00000 0.00000 -0.00004 -0.00004 2.97911 D18 -1.19542 0.00000 0.00000 -0.00004 -0.00004 -1.19547 D19 -3.13094 0.00000 0.00000 -0.00005 -0.00005 -3.13099 D20 -1.18799 0.00000 0.00000 -0.00004 -0.00004 -1.18803 D21 0.92062 0.00000 0.00000 -0.00004 -0.00004 0.92058 D22 -1.07157 0.00000 0.00000 -0.00005 -0.00005 -1.07162 D23 0.87138 0.00000 0.00000 -0.00004 -0.00004 0.87134 D24 2.97999 0.00000 0.00000 -0.00005 -0.00005 2.97995 D25 2.94902 0.00000 0.00000 0.00002 0.00002 2.94904 D26 -0.02344 0.00000 0.00000 0.00002 0.00002 -0.02342 D27 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D28 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D29 1.19641 0.00000 0.00000 0.00001 0.00001 1.19642 D30 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D31 2.73731 0.00000 0.00000 -0.00001 -0.00001 2.73730 D32 -1.53273 0.00000 0.00000 -0.00001 -0.00001 -1.53274 D33 0.57386 0.00000 0.00000 -0.00001 -0.00001 0.57385 D34 -0.79321 0.00000 0.00000 -0.00003 -0.00003 -0.79324 D35 1.21994 0.00000 0.00000 -0.00003 -0.00003 1.21991 D36 -2.95666 0.00000 0.00000 -0.00003 -0.00003 -2.95669 D37 1.01165 0.00000 0.00000 -0.00001 -0.00001 1.01165 D38 3.02480 0.00000 0.00000 -0.00001 -0.00001 3.02479 D39 -1.15179 0.00000 0.00000 -0.00001 -0.00001 -1.15180 D40 -2.97906 0.00000 0.00000 -0.00004 -0.00004 -2.97911 D41 -1.03611 0.00000 0.00000 -0.00005 -0.00005 -1.03615 D42 1.19551 0.00000 0.00000 -0.00004 -0.00004 1.19547 D43 1.18808 0.00000 0.00000 -0.00004 -0.00004 1.18804 D44 3.13103 0.00000 0.00000 -0.00004 -0.00004 3.13099 D45 -0.92054 0.00000 0.00000 -0.00004 -0.00004 -0.92058 D46 -0.87129 0.00000 0.00000 -0.00004 -0.00004 -0.87134 D47 1.07166 0.00000 0.00000 -0.00005 -0.00005 1.07162 D48 -2.97991 0.00000 0.00000 -0.00004 -0.00004 -2.97995 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D50 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D51 2.97310 0.00000 0.00000 0.00002 0.00002 2.97312 D52 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D53 -0.45945 0.00000 0.00000 0.00000 0.00000 -0.45945 D54 -2.48388 0.00000 0.00000 0.00000 0.00000 -2.48388 D55 1.73883 0.00000 0.00000 0.00000 0.00000 1.73883 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 -2.08839 0.00000 0.00000 0.00001 0.00001 -2.08838 D58 2.16553 0.00000 0.00000 0.00001 0.00001 2.16554 D59 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D60 2.02926 0.00000 0.00000 0.00001 0.00001 2.02927 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 2.08837 0.00000 0.00000 0.00001 0.00001 2.08838 D63 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D64 -2.02927 0.00000 0.00000 0.00001 0.00001 -2.02927 D65 -1.69833 0.00000 0.00000 -0.00004 -0.00004 -1.69837 D66 1.93925 0.00000 0.00000 -0.00001 -0.00001 1.93924 D67 -0.00991 0.00000 0.00000 -0.00001 -0.00001 -0.00992 D68 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D69 -1.20526 0.00000 0.00000 -0.00001 -0.00001 -1.20527 D70 3.12876 0.00000 0.00000 -0.00001 -0.00001 3.12875 D71 0.45708 0.00000 0.00000 0.00000 0.00000 0.45709 D72 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D73 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D74 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D75 -1.85309 0.00000 0.00000 0.00003 0.00003 -1.85306 D76 1.79215 0.00000 0.00000 0.00000 0.00000 1.79216 D77 1.85302 0.00000 0.00000 0.00003 0.00003 1.85306 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 -2.63796 0.00000 0.00000 -0.00002 -0.00002 -2.63797 D80 -1.79217 0.00000 0.00000 0.00002 0.00002 -1.79216 D81 2.63798 0.00000 0.00000 0.00000 0.00000 2.63797 D82 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D83 -1.21135 0.00000 0.00000 -0.00001 -0.00001 -1.21136 D84 2.49493 0.00000 0.00000 0.00001 0.00001 2.49494 D85 -1.93923 0.00000 0.00000 -0.00001 -0.00001 -1.93924 D86 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D87 0.00994 0.00000 0.00000 -0.00001 -0.00001 0.00992 D88 -3.12874 0.00000 0.00000 -0.00001 -0.00001 -3.12875 D89 2.68157 0.00000 0.00000 0.00002 0.00002 2.68159 D90 -0.45711 0.00000 0.00000 0.00003 0.00003 -0.45709 D91 -0.01614 0.00000 0.00000 0.00000 0.00000 -0.01613 D92 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-9.505441D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 1.3434 1.5149 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1022 1.0879 1.0927 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4898 1.5121 1.5553 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1704 5.2207 1.5624 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 1.3434 1.515 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1022 1.0879 1.0927 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4898 1.5121 1.5553 -DE/DX = 0.0 ! ! R8 R(2,16) 2.1704 5.4021 1.5624 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3968 1.4672 1.3389 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0995 1.0877 1.0866 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0995 1.0877 1.0866 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 1.0964 1.0961 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 1.1037 1.094 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 1.5399 1.5553 -DE/DX = 0.0 ! ! R15 R(10,20) 3.6602 2.2927 3.7606 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1262 1.0964 1.0941 -DE/DX = 0.0 ! ! R17 R(12,14) 1.124 1.1037 1.0962 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4882 1.4915 1.5207 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4096 1.3939 1.393 -DE/DX = 0.0 ! ! R20 R(15,22) 1.2205 1.1977 1.1976 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4101 1.3357 1.5397 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0926 1.0822 1.0944 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4882 1.4915 1.5207 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0926 1.0822 1.0944 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4096 1.3939 1.393 -DE/DX = 0.0 ! ! R26 R(18,23) 1.2205 1.1978 1.1976 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.4823 120.7962 113.1328 -DE/DX = 0.0 ! ! A2 A(4,1,12) 119.6946 120.411 107.6686 -DE/DX = 0.0 ! ! A3 A(4,1,17) 92.7344 149.3514 106.4828 -DE/DX = 0.0 ! ! A4 A(5,1,12) 115.857 118.6703 110.8808 -DE/DX = 0.0 ! ! A5 A(5,1,17) 97.554 89.3597 109.6764 -DE/DX = 0.0 ! ! A6 A(12,1,17) 99.801 30.7696 108.8217 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.4824 120.7962 113.1165 -DE/DX = 0.0 ! ! A8 A(3,2,9) 119.6948 120.411 107.6535 -DE/DX = 0.0 ! ! A9 A(3,2,16) 92.7349 131.4418 106.4869 -DE/DX = 0.0 ! ! A10 A(6,2,9) 115.8575 118.6703 110.8908 -DE/DX = 0.0 ! ! A11 A(6,2,16) 97.5528 107.1677 109.6861 -DE/DX = 0.0 ! ! A12 A(9,2,16) 99.7994 15.8565 108.8296 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1163 120.7208 114.4746 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.7678 120.7196 121.4254 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.3949 118.5486 124.0932 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1162 120.7208 114.4712 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.7678 120.7196 121.4294 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.395 118.5486 124.0928 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.2461 110.8744 109.8924 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.3149 108.429 108.703 -DE/DX = 0.0 ! ! A21 A(2,9,12) 113.5173 111.9238 109.5076 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2855 105.9477 106.5533 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0255 109.9409 111.2872 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1564 109.5299 110.8292 -DE/DX = 0.0 ! ! A25 A(9,10,20) 73.7334 122.1292 67.1149 -DE/DX = 0.0 ! ! A26 A(1,12,9) 113.5174 111.9238 109.5094 -DE/DX = 0.0 ! ! A27 A(1,12,13) 107.3149 110.8744 108.7178 -DE/DX = 0.0 ! ! A28 A(1,12,14) 110.246 108.429 109.8778 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.1564 109.9409 110.8343 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.0254 109.5299 111.2864 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.2855 105.9477 106.547 -DE/DX = 0.0 ! ! A32 A(16,15,19) 109.0509 107.5402 109.8097 -DE/DX = 0.0 ! ! A33 A(16,15,22) 134.8499 129.7575 128.8548 -DE/DX = 0.0 ! ! A34 A(19,15,22) 116.0991 122.7022 121.333 -DE/DX = 0.0 ! ! A35 A(2,16,15) 99.5903 142.2719 113.1889 -DE/DX = 0.0 ! ! A36 A(2,16,17) 107.4383 109.5529 109.7215 -DE/DX = 0.0 ! ! A37 A(2,16,20) 89.6223 20.3176 109.0177 -DE/DX = 0.0 ! ! A38 A(15,16,17) 106.9863 108.1405 104.4992 -DE/DX = 0.0 ! ! A39 A(15,16,20) 120.4103 122.0388 107.6839 -DE/DX = 0.0 ! ! A40 A(17,16,20) 125.981 129.8208 112.7287 -DE/DX = 0.0 ! ! A41 A(1,17,16) 107.4396 86.7117 109.7173 -DE/DX = 0.0 ! ! A42 A(1,17,18) 99.5879 164.693 113.1772 -DE/DX = 0.0 ! ! A43 A(1,17,21) 89.6256 43.2488 109.0101 -DE/DX = 0.0 ! ! A44 A(16,17,18) 106.9862 108.1402 104.5026 -DE/DX = 0.0 ! ! A45 A(16,17,21) 125.9801 129.8208 112.7323 -DE/DX = 0.0 ! ! A46 A(18,17,21) 120.41 122.039 107.7009 -DE/DX = 0.0 ! ! A47 A(17,18,19) 109.0509 107.5405 109.807 -DE/DX = 0.0 ! ! A48 A(17,18,23) 134.8497 129.7561 128.8562 -DE/DX = 0.0 ! ! A49 A(19,18,23) 116.0993 122.7034 121.3342 -DE/DX = 0.0 ! ! A50 A(15,19,18) 107.9172 108.6386 111.3807 -DE/DX = 0.0 ! ! A51 A(10,20,16) 38.6879 162.4539 22.9237 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -168.9681 -177.8472 -179.1241 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 1.3411 0.9276 1.7752 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 34.36 -1.9253 57.9972 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -155.3308 176.8495 -121.1034 -DE/DX = 0.0 ! ! D5 D(17,1,4,3) -68.55 13.5271 -58.5771 -DE/DX = 0.0 ! ! D6 D(17,1,4,8) 101.7592 -167.6981 122.3223 -DE/DX = 0.0 ! ! D7 D(4,1,12,9) -32.8795 30.0189 -54.9422 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 87.8194 153.1769 66.2861 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -156.8358 -90.9086 -177.4656 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) 169.4065 -153.9735 -179.1927 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -69.8946 -30.8155 -57.9645 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 45.4502 85.099 58.2839 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 65.9934 -134.5849 60.0927 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -173.3077 -11.4269 -178.679 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -57.9629 104.4876 -62.4307 -DE/DX = 0.0 ! ! D16 D(4,1,17,16) 59.3699 -9.8272 55.6136 -DE/DX = 0.0 ! ! D17 D(4,1,17,18) 170.6926 -176.0903 171.8972 -DE/DX = 0.0 ! ! D18 D(4,1,17,21) -68.4927 165.9337 -68.2797 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) -179.3897 179.9268 178.3594 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) -68.0671 13.6637 -65.357 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) 52.7476 -4.3122 54.466 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -61.3963 16.862 -60.1878 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 49.9263 -149.401 56.0958 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) 170.741 -167.377 175.9189 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 168.9664 -177.8472 179.1354 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) -1.343 0.9276 -1.7713 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -34.3592 -1.9253 -57.9949 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 155.3314 176.8495 121.0985 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 68.5493 12.2103 58.5833 -DE/DX = 0.0 ! ! D30 D(16,2,3,7) -101.7601 -169.0149 -122.3233 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) 156.8361 153.1769 177.5264 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) -87.8191 -90.9086 -66.2181 -DE/DX = 0.0 ! ! D33 D(3,2,9,12) 32.8797 30.0189 54.9937 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) -45.4476 -30.8155 -58.2473 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 69.8972 85.099 58.0082 -DE/DX = 0.0 ! ! D36 D(6,2,9,12) -169.404 -153.9735 179.22 -DE/DX = 0.0 ! ! D37 D(16,2,9,10) 57.9635 15.2464 62.4906 -DE/DX = 0.0 ! ! D38 D(16,2,9,11) 173.3083 131.1609 178.7461 -DE/DX = 0.0 ! ! D39 D(16,2,9,12) -65.9929 -107.9116 -60.0421 -DE/DX = 0.0 ! ! D40 D(3,2,16,15) -170.6878 168.2331 -171.8704 -DE/DX = 0.0 ! ! D41 D(3,2,16,17) -59.3645 -9.2025 -55.5812 -DE/DX = 0.0 ! ! D42 D(3,2,16,20) 68.4976 174.4543 68.3154 -DE/DX = 0.0 ! ! D43 D(6,2,16,15) 68.0717 -2.7337 65.3955 -DE/DX = 0.0 ! ! D44 D(6,2,16,17) 179.395 179.8307 -178.3154 -DE/DX = 0.0 ! ! D45 D(6,2,16,20) -52.7429 3.4875 -54.4188 -DE/DX = 0.0 ! ! D46 D(9,2,16,15) -49.9215 -141.3372 -56.0805 -DE/DX = 0.0 ! ! D47 D(9,2,16,17) 61.4018 41.2272 60.2087 -DE/DX = 0.0 ! ! D48 D(9,2,16,20) -170.7361 -135.116 -175.8948 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) -0.0007 -13.7754 -0.0099 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -170.3474 167.4236 179.0634 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 170.3462 167.4236 -179.0756 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) -0.0005 -11.3774 -0.0023 -DE/DX = 0.0 ! ! D53 D(2,9,10,20) -26.3244 -176.2573 -21.7054 -DE/DX = 0.0 ! ! D54 D(11,9,10,20) -142.3159 66.3006 -139.3059 -DE/DX = 0.0 ! ! D55 D(12,9,10,20) 99.6275 -51.9631 99.7683 -DE/DX = 0.0 ! ! D56 D(2,9,12,1) -0.0003 -42.129 -0.0378 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -119.6557 -165.8133 -119.9784 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 124.0758 78.1585 121.6424 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -124.0765 -165.8133 -121.7356 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.2681 70.5025 118.3238 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0004 -45.5258 -0.0554 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 119.6551 78.1585 119.8802 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0004 -45.5258 -0.0604 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.2688 -161.5541 -118.4396 -DE/DX = 0.0 ! ! D65 D(9,10,20,16) -97.3071 36.8626 -77.6235 -DE/DX = 0.0 ! ! D66 D(19,15,16,2) 111.1109 -177.4546 119.1733 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) -0.5679 0.0025 -0.1646 -DE/DX = 0.0 ! ! D68 D(19,15,16,20) -153.6438 -179.9987 -120.252 -DE/DX = 0.0 ! ! D69 D(22,15,16,2) -69.0565 2.543 -60.2438 -DE/DX = 0.0 ! ! D70 D(22,15,16,17) 179.2647 -179.9999 -179.5818 -DE/DX = 0.0 ! ! D71 D(22,15,16,20) 26.1888 -0.0011 60.3308 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) 0.924 0.0005 0.2912 -DE/DX = 0.0 ! ! D73 D(22,15,19,18) -178.9439 -179.9973 179.7598 -DE/DX = 0.0 ! ! D74 D(2,16,17,1) -0.0031 2.1272 -0.0215 -DE/DX = 0.0 ! ! D75 D(2,16,17,18) -106.1743 178.3448 -121.6597 -DE/DX = 0.0 ! ! D76 D(2,16,17,21) 102.6828 -1.6537 121.6684 -DE/DX = 0.0 ! ! D77 D(15,16,17,1) 106.1704 -176.2218 121.6308 -DE/DX = 0.0 ! ! D78 D(15,16,17,18) -0.0008 -0.0042 -0.0075 -DE/DX = 0.0 ! ! D79 D(15,16,17,21) -151.1437 179.9973 -116.6793 -DE/DX = 0.0 ! ! D80 D(20,16,17,1) -102.684 3.7795 -121.7216 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) 151.1448 179.9971 116.6402 -DE/DX = 0.0 ! ! D82 D(20,16,17,21) 0.0019 -0.0014 -0.0317 -DE/DX = 0.0 ! ! D83 D(15,16,20,10) -69.4054 166.09 -77.1746 -DE/DX = 0.0 ! ! D84 D(17,16,20,10) 142.9492 -13.9114 168.0876 -DE/DX = 0.0 ! ! D85 D(1,17,18,19) -111.11 165.5583 -119.1514 -DE/DX = 0.0 ! ! D86 D(1,17,18,23) 69.0571 -14.4493 60.2592 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) 0.5693 0.0046 0.1774 -DE/DX = 0.0 ! ! D88 D(16,17,18,23) -179.2637 179.997 179.5881 -DE/DX = 0.0 ! ! D89 D(21,17,18,19) 153.6424 -179.9967 120.2791 -DE/DX = 0.0 ! ! D90 D(21,17,18,23) -26.1906 -0.0044 -60.3102 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) -0.9245 -0.003 -0.2963 -DE/DX = 0.0 ! ! D92 D(23,18,19,15) 178.9436 -179.996 -179.759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286773 -1.470549 0.094638 2 6 0 -1.169374 1.237350 0.039987 3 6 0 -2.125527 0.604915 -0.753792 4 6 0 -2.186020 -0.790249 -0.725631 5 1 0 -1.174163 -2.564113 0.014709 6 1 0 -0.962690 2.312953 -0.083745 7 1 0 -2.702515 1.171830 -1.498484 8 1 0 -2.811199 -1.334652 -1.447883 9 6 0 -0.802797 0.652973 1.360409 10 1 0 0.220827 1.000167 1.668740 11 1 0 -1.520241 1.069418 2.122050 12 6 0 -0.868706 -0.867371 1.391092 13 1 0 -1.618150 -1.189180 2.167637 14 1 0 0.121586 -1.289111 1.714935 15 6 0 1.617727 0.893646 -0.299903 16 6 0 0.474964 0.490559 -1.163800 17 6 0 0.413843 -0.917942 -1.135404 18 6 0 1.518931 -1.383386 -0.254011 19 8 0 2.215103 -0.262476 0.241940 20 1 0 0.152409 1.130573 -1.988460 21 1 0 0.035664 -1.560264 -1.934234 22 8 0 2.121769 1.958406 0.019369 23 8 0 1.929450 -2.474085 0.108695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710993 0.000000 3 C 2.393928 1.394377 0.000000 4 C 1.394379 2.393928 1.396758 0.000000 5 H 1.102249 3.801550 3.396826 2.172223 0.000000 6 H 3.801544 1.102248 2.172222 3.396824 4.882641 7 H 3.394779 2.172948 1.099487 2.171134 4.310787 8 H 2.172950 3.394781 2.171135 1.099487 2.516075 9 C 2.519078 1.489762 2.494348 2.889248 3.506916 10 H 3.294707 2.154472 3.395624 3.838165 4.169641 11 H 3.258272 2.118088 2.975333 3.465675 4.214642 12 C 1.489764 2.519074 2.889248 2.494349 2.206053 13 H 2.118090 3.258273 3.465683 2.975335 2.592810 14 H 2.154474 3.294698 3.838160 3.395625 2.489049 15 C 3.765793 2.828708 3.781710 4.181535 4.455303 16 C 2.921185 2.170402 2.635097 2.985514 3.665995 17 C 2.170361 2.921199 2.985485 2.635053 2.560156 18 C 2.828626 3.765857 4.181531 3.781653 2.952809 19 O 3.707327 3.707418 4.537061 4.537028 4.103205 20 H 3.629928 2.423450 2.643807 3.279107 4.407174 21 H 2.423471 3.629919 3.279053 2.643771 2.503951 22 O 4.835447 3.369268 4.524294 5.164026 5.596102 23 O 3.369180 4.835513 5.164007 4.524212 3.106341 6 7 8 9 10 6 H 0.000000 7 H 2.516076 0.000000 8 H 4.310787 2.509348 0.000000 9 C 2.206056 3.471514 3.983822 0.000000 10 H 2.489040 4.313548 4.935372 1.124018 0.000000 11 H 2.592832 3.810056 4.493389 1.126167 1.800446 12 C 3.506913 3.983823 3.471514 1.522081 2.179878 13 H 4.214652 4.493402 3.810054 2.170241 2.902409 14 H 4.169625 4.935366 4.313551 2.179876 2.291894 15 C 2.952916 4.492046 5.089062 2.945080 2.416243 16 C 2.560173 3.266882 3.769743 2.833845 2.889215 17 C 3.665994 3.769703 3.266831 3.190151 3.402884 18 C 4.455374 5.089052 4.491963 3.484757 3.326165 19 O 4.103325 5.410109 5.410062 3.346153 2.758109 20 H 2.503879 2.896959 3.892625 3.515031 3.660164 21 H 4.407134 3.892537 2.896906 4.056613 4.423971 22 O 3.106481 5.118231 6.109928 3.472121 2.692995 23 O 5.596182 6.109896 5.118105 4.337102 4.174154 11 12 13 14 15 11 H 0.000000 12 C 2.170241 0.000000 13 H 2.261179 1.126166 0.000000 14 H 2.902412 1.124018 1.800446 0.000000 15 C 3.967820 3.484679 4.571413 3.326024 0.000000 16 C 3.887510 3.190124 4.277981 3.402825 1.488188 17 C 4.278000 2.833844 3.887498 2.889224 2.330075 18 C 4.571486 2.945071 3.967792 2.416239 2.279636 19 O 4.388799 3.346091 4.388727 2.757990 1.409634 20 H 4.438220 4.056578 5.078315 4.423908 2.248225 21 H 5.078338 3.515079 4.438260 3.660239 3.345988 22 O 4.298349 4.337001 5.339415 4.173972 1.220535 23 O 5.339512 3.472139 4.298336 2.693055 3.406719 16 17 18 19 20 16 C 0.000000 17 C 1.410112 0.000000 18 C 2.330076 1.488191 0.000000 19 O 2.360349 2.360350 1.409633 0.000000 20 H 1.092577 2.234383 3.345996 3.342152 0.000000 21 H 2.234375 1.092578 2.248225 3.342147 2.693915 22 O 2.503283 3.538910 3.406718 2.233957 2.931733 23 O 3.538911 2.503284 1.220535 2.233958 4.533156 21 22 23 21 H 0.000000 22 O 4.533149 0.000000 23 O 2.931733 4.437561 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 -1.370565 -1.355506 0.134291 2 6 0 -1.370679 1.355487 0.134198 3 6 0 -2.306645 0.698303 -0.663527 4 6 0 -2.306592 -0.698456 -0.663474 5 1 0 -1.211689 -2.441331 0.030876 6 1 0 -1.211863 2.441310 0.030682 7 1 0 -2.915072 1.254546 -1.391045 8 1 0 -2.914984 -1.254802 -1.390943 9 6 0 -0.965869 0.761095 1.438888 10 1 0 0.044891 1.146059 1.744804 11 1 0 -1.692862 1.130639 2.215529 12 6 0 -0.965801 -0.760986 1.438941 13 1 0 -1.692756 -1.130541 2.215611 14 1 0 0.044996 -1.145835 1.744876 15 6 0 1.425070 1.139826 -0.238450 16 6 0 0.292071 0.705050 -1.099837 17 6 0 0.292073 -0.705062 -1.099818 18 6 0 1.425088 -1.139810 -0.238434 19 8 0 2.077235 0.000016 0.273978 20 1 0 -0.066137 1.346947 -1.908156 21 1 0 -0.066111 -1.346967 -1.908143 22 8 0 1.885908 2.218793 0.097951 23 8 0 1.885942 -2.218768 0.097976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200806 0.8808671 0.6754205 ********************************************************************** 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 -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080707 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861886 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861887 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859923 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151515 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892504 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677297 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205202 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205179 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677299 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264536 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829378 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829380 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263259 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263259 Mulliken charges: 1 1 C -0.080715 2 C -0.080707 3 C -0.148972 4 C -0.148960 5 H 0.138114 6 H 0.138113 7 H 0.140077 8 H 0.140077 9 C -0.151515 10 H 0.107497 11 H 0.102900 12 C -0.151515 13 H 0.102900 14 H 0.107496 15 C 0.322703 16 C -0.205202 17 C -0.205179 18 C 0.322701 19 O -0.264536 20 H 0.170622 21 H 0.170620 22 O -0.263259 23 O -0.263259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057398 2 C 0.057406 3 C -0.008896 4 C -0.008883 9 C 0.058882 12 C 0.058882 15 C 0.322703 16 C -0.034580 17 C -0.034559 18 C 0.322701 19 O -0.264536 22 O -0.263259 23 O -0.263259 APT charges: 1 1 C -0.119456 2 C -0.119397 3 C -0.157108 4 C -0.157064 5 H 0.098366 6 H 0.098360 7 H 0.140653 8 H 0.140653 9 C -0.063181 10 H 0.057114 11 H 0.058143 12 C -0.063175 13 H 0.058142 14 H 0.057113 15 C 1.155007 16 C -0.136120 17 C -0.136040 18 C 1.154983 19 O -0.819599 20 H 0.094454 21 H 0.094446 22 O -0.718158 23 O -0.718153 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021091 2 C -0.021037 3 C -0.016455 4 C -0.016411 9 C 0.052076 12 C 0.052080 15 C 1.155007 16 C -0.041667 17 C -0.041594 18 C 1.154983 19 O -0.819599 22 O -0.718158 23 O -0.718153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= -0.0001 Z= -1.7787 Tot= 5.5640 N-N= 4.705608566351D+02 E-N=-8.432731646657D+02 KE=-4.715049426542D+01 Exact polarizability: 112.809 0.000 122.736 7.069 0.000 70.265 Approx polarizability: 87.613 0.001 117.865 8.107 -0.001 51.676 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -812.2185 -1.4150 -1.3320 -0.0047 0.2200 1.0448 Low frequencies --- 2.0991 60.8548 123.8691 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3329049 16.5306719 8.9834203 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.2185 60.8548 123.8691 Red. masses -- 7.0435 4.4894 7.1641 Frc consts -- 2.7377 0.0098 0.0648 IR Inten -- 96.8827 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 2 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 5 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 6 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 7 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 8 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 9 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 10 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 11 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 12 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 13 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 14 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2165 167.4992 218.9200 Red. masses -- 8.3667 14.3971 4.4338 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1514 0.3659 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 3 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 4 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 5 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 6 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 7 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 8 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 10 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 11 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 13 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 14 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 23 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.7640 257.8351 359.4516 Red. masses -- 3.8325 1.9110 3.0030 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3482 0.1317 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 2 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 3 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 4 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 5 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 6 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 7 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 8 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 9 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 10 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 12 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 13 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 14 1 -0.15 0.01 0.26 -0.27 -0.11 0.28 -0.20 0.00 0.24 15 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 19 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 22 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 23 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6290 446.5955 500.8211 Red. masses -- 11.0336 7.0439 2.1241 Frc consts -- 0.9920 0.8277 0.3139 IR Inten -- 19.5833 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 2 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 3 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 4 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 5 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 6 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 7 1 -0.15 0.00 0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 8 1 -0.15 0.00 0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 9 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 10 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 11 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 12 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 13 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 14 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 15 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 16 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 17 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 18 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 19 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 20 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 21 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 22 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 23 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 554.9222 581.9289 601.5130 Red. masses -- 6.2300 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4603 0.4702 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 2 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 3 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 4 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 5 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 6 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 7 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 8 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 9 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 10 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 11 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 12 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 13 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 14 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 15 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 16 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 17 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 18 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 19 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 20 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 21 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 22 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 23 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 674.2433 698.0955 734.5339 Red. masses -- 6.7830 12.1763 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2674 0.8739 4.8196 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 2 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 3 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 4 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 5 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 6 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 7 1 0.07 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 8 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 9 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 10 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 12 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 13 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 14 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 16 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 17 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 18 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 19 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 20 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 21 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 22 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 23 8 0.05 0.05 -0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5554 802.3472 819.7753 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5758 72.0881 0.3778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 3 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 4 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 5 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 6 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 7 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 8 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 9 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 10 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 11 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 12 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 13 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 14 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 15 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 21 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5891 891.9329 971.0814 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6375 1.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 2 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 3 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 4 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 5 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 6 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 7 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 8 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 9 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 10 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 11 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 12 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 13 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 14 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 15 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 18 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 21 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7614 984.8501 996.8610 Red. masses -- 1.3221 1.4603 2.0540 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7326 0.1072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 2 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 3 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 4 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 5 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 6 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 7 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 8 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 9 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 10 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 11 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 12 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 13 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 14 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 15 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 18 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 21 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1430 1063.8570 1068.9956 Red. masses -- 1.6383 2.0731 2.1180 Frc consts -- 1.0828 1.3824 1.4260 IR Inten -- 0.0560 1.9135 19.0298 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 2 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 3 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 4 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 5 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 6 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 7 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 8 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 9 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 10 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 11 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 12 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 13 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 14 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.14 15 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 16 6 0.00 0.00 0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08 17 6 0.00 0.00 -0.04 -0.01 -0.01 -0.04 -0.08 -0.03 -0.08 18 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 19 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 20 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 21 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9798 1099.5879 1101.8423 Red. masses -- 1.1730 5.1458 1.6995 Frc consts -- 0.8302 3.6658 1.2156 IR Inten -- 3.2141 2.8577 9.3840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 2 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 5 1 0.13 0.01 0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 6 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 7 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 8 1 -0.01 0.00 0.01 0.01 0.03 -0.02 0.15 -0.36 0.20 9 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 10 1 -0.02 0.03 -0.03 0.01 0.00 0.01 0.07 -0.26 0.12 11 1 0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 12 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 13 1 0.01 0.11 0.04 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 14 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 15 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 16 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 0.04 -0.02 -0.01 17 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 18 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 19 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 20 1 0.32 0.56 0.22 0.36 0.22 0.33 -0.11 0.09 0.14 21 1 0.32 -0.56 0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 22 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 23 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6180 1167.4999 1182.3574 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3468 3.2307 0.6743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 2 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 3 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 4 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 5 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 6 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 7 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 8 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 9 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 10 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 11 1 0.09 -0.39 0.29 -0.02 0.51 -0.17 -0.05 0.10 -0.12 12 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 13 1 0.09 0.38 0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 14 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 21 1 -0.09 0.03 0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6992 1203.0931 1208.2671 Red. masses -- 1.4777 1.5013 2.0271 Frc consts -- 1.2510 1.2803 1.7436 IR Inten -- 92.0644 0.8587 162.6893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 2 6 -0.01 -0.01 -0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 3 6 0.00 0.02 -0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 4 6 0.00 0.02 0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 5 1 0.31 -0.01 0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 6 1 -0.31 -0.01 -0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 7 1 0.11 0.27 0.09 0.21 0.55 0.10 0.10 0.26 0.09 8 1 -0.11 0.27 -0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 9 6 -0.01 -0.01 0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 10 1 0.03 -0.18 0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 11 1 0.01 -0.04 0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 12 6 0.01 -0.01 -0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 13 1 -0.01 -0.04 -0.04 0.07 0.10 0.15 0.01 0.02 0.01 14 1 -0.03 -0.18 -0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 15 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 16 6 0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 17 6 -0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 0.02 18 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 19 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 1 0.11 0.12 0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 21 1 -0.11 0.12 -0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7581 1303.9956 1335.8894 Red. masses -- 1.1072 2.6347 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2017 0.0542 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 3 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 4 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 5 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 6 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 7 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 8 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 9 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 10 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 11 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 12 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 13 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 14 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 15 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 21 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5413 1401.5410 1409.4232 Red. masses -- 8.1497 1.1166 3.5020 Frc consts -- 9.2979 1.2923 4.0987 IR Inten -- 220.4130 5.3843 1.5324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.09 0.04 2 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.09 0.04 3 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 4 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 5 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 6 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 7 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 8 1 0.00 0.00 0.02 0.03 -0.06 0.02 -0.04 0.11 0.01 9 6 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 10 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 0.05 -0.27 0.27 11 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 0.07 -0.19 0.19 12 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 13 1 0.10 -0.08 0.05 0.35 -0.25 0.19 0.07 0.19 0.19 14 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 0.05 0.27 0.27 15 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 21 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 -0.02 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1976 1442.3967 1470.7286 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7143 IR Inten -- 3.2348 2.8754 95.6552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.08 0.08 0.02 -0.06 0.18 2 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 0.02 0.06 0.18 3 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 4 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 5 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 0.13 -0.01 -0.11 6 1 0.00 -0.01 -0.01 0.05 0.07 0.02 0.13 0.01 -0.11 7 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 8 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 9 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 10 1 -0.23 0.24 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 11 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 12 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 13 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 14 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 21 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1352 1665.6970 1691.7604 Red. masses -- 4.5786 9.5868 8.3909 Frc consts -- 6.4321 15.6716 14.1493 IR Inten -- 1.9066 14.3367 17.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 0.26 -0.13 0.31 2 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 3 6 -0.09 0.23 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 4 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 5 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 6 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 7 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 8 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 9 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 10 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 11 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 12 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 13 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 14 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 21 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6476 2176.0248 2980.7306 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3456 202.3365 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 14 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4055 3071.9408 3073.1777 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0993 11.7116 4.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 10 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 0.49 0.18 0.13 11 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.31 0.14 0.31 12 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 13 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 0.31 0.14 -0.31 14 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 -0.49 0.18 -0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2101 3166.3774 3186.6595 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6910 4.6761 32.5340 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 2 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 3 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.04 4 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.03 0.04 5 1 -0.10 0.69 0.07 -0.10 0.68 0.07 0.02 -0.11 -0.01 6 1 0.10 0.68 -0.07 -0.10 -0.68 0.07 -0.02 -0.11 0.01 7 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 0.39 -0.35 0.46 8 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 -0.39 -0.35 -0.46 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8599 3224.5063 3230.6023 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2441 46.3253 82.8245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 6 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 21 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.198372048.823482672.02617 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03242 Rotational constants (GHZ): 1.22008 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.8 (Joules/Mol) 116.27793 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.55 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.40 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.16 1922.04 2002.12 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.06 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.03 4555.71 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165068D-68 -68.782336 -158.377182 Total V=0 0.281757D+17 16.449874 37.877236 Vib (Bot) 0.173507D-82 -82.760684 -190.563517 Vib (Bot) 1 0.339303D+01 0.530588 1.221723 Vib (Bot) 2 0.164829D+01 0.217032 0.499736 Vib (Bot) 3 0.146088D+01 0.164615 0.379039 Vib (Bot) 4 0.120412D+01 0.080670 0.185750 Vib (Bot) 5 0.903952D+00 -0.043855 -0.100979 Vib (Bot) 6 0.837200D+00 -0.077171 -0.177693 Vib (Bot) 7 0.754117D+00 -0.122561 -0.282208 Vib (Bot) 8 0.510104D+00 -0.292342 -0.673142 Vib (Bot) 9 0.459388D+00 -0.337820 -0.777860 Vib (Bot) 10 0.385047D+00 -0.414486 -0.954390 Vib (Bot) 11 0.327928D+00 -0.484221 -1.114961 Vib (Bot) 12 0.281463D+00 -0.550578 -1.267754 Vib (Bot) 13 0.261351D+00 -0.582776 -1.341891 Vib (Bot) 14 0.247854D+00 -0.605804 -1.394916 Vib (V=0) 0.296160D+03 2.471526 5.690900 Vib (V=0) 1 0.392967D+01 0.594356 1.368556 Vib (V=0) 2 0.222245D+01 0.346833 0.798612 Vib (V=0) 3 0.204408D+01 0.310497 0.714946 Vib (V=0) 4 0.180381D+01 0.256190 0.589898 Vib (V=0) 5 0.153302D+01 0.185548 0.427239 Vib (V=0) 6 0.147514D+01 0.168834 0.388755 Vib (V=0) 7 0.140482D+01 0.147620 0.339907 Vib (V=0) 8 0.121429D+01 0.084321 0.194157 Vib (V=0) 9 0.117900D+01 0.071513 0.164664 Vib (V=0) 10 0.113108D+01 0.053493 0.123172 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008032 13.834005 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002384 -0.000000648 -0.000000097 2 6 0.000004434 -0.000000257 -0.000001501 3 6 -0.000001306 -0.000000883 -0.000001356 4 6 -0.000001466 0.000001684 -0.000001056 5 1 -0.000000136 -0.000000174 -0.000000112 6 1 -0.000000901 0.000000644 0.000000625 7 1 -0.000000274 0.000000050 0.000000344 8 1 -0.000000193 0.000000047 0.000000202 9 6 -0.000000299 0.000000012 0.000000825 10 1 -0.000000110 -0.000000058 -0.000000008 11 1 0.000000067 -0.000000024 0.000000075 12 6 -0.000000088 0.000000029 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0027,-0.00000005,-0.00000034,0.00000019,-0.00000005,-0.00000020,0.0000 0030,-0.00000001,-0.00000083,0.00000011,0.00000006,0.,-0.00000007,0.00 000002,-0.00000007,0.00000009,-0.00000003,-0.00000013,-0.00000002,-0.0 0000001,0.,0.00000007,0.00000005,0.00000002,-0.00000103,-0.00000058,-0 .00000015,0.00000432,-0.00000286,-0.00000244,0.00000052,0.00000265,-0. 00000039,-0.00000098,0.00000041,-0.00000026,-0.00000014,-0.00000009,-0 .00000015,-0.00000088,0.00000019,0.00000117,0.00000009,0.00000057,0.00 000016,0.00000016,0.00000014,0.00000007,0.,-0.00000004,0.00000004\\\@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 2 minutes 38.7 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 22:15:23 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2867728499,-1.4705485169,0.0946376677 C,0,-1.1693742186,1.2373497768,0.0399865431 C,0,-2.1255272365,0.6049150258,-0.7537924296 C,0,-2.1860195775,-0.7902486547,-0.7256305326 H,0,-1.1741628606,-2.5641129228,0.0147088606 H,0,-0.9626901398,2.3129531642,-0.0837453259 H,0,-2.702515173,1.1718300925,-1.4984836013 H,0,-2.8111987351,-1.3346523032,-1.4478826983 C,0,-0.8027965659,0.6529728028,1.3604088477 H,0,0.2208269838,1.0001674405,1.6687395802 H,0,-1.5202414199,1.0694179395,2.1220500677 C,0,-0.8687056998,-0.86737057,1.3910921525 H,0,-1.6181499058,-1.1891804913,2.1676371388 H,0,0.1215859522,-1.2891108511,1.7149354035 C,0,1.6177270551,0.8936457265,-0.2999030735 C,0,0.474964083,0.4905589068,-1.1637996234 C,0,0.4138427143,-0.9179419978,-1.1354036851 C,0,1.5189309406,-1.3833864967,-0.2540111131 O,0,2.2151034718,-0.2624758567,0.2419397293 H,0,0.1524092033,1.1305731519,-1.9884602062 H,0,0.0356638239,-1.5602642071,-1.9342343801 O,0,2.1217686455,1.9584058181,0.0193687005 O,0,1.9294502089,-2.474085427,0.1086951675 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1022 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4898 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.1704 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3968 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0995 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(10,20) 3.6602 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.4823 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 119.6946 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 92.7344 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 115.857 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 97.554 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 99.801 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 120.4824 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 119.6948 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 92.7349 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 115.8575 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 97.5528 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 99.7994 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.1163 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.7678 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 120.3949 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1162 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.7678 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.395 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.2461 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 107.3149 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 113.5173 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2855 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0255 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1564 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 73.7334 calculate D2E/DX2 analytically ! ! A26 A(1,12,9) 113.5174 calculate D2E/DX2 analytically ! ! A27 A(1,12,13) 107.3149 calculate D2E/DX2 analytically ! ! A28 A(1,12,14) 110.246 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.1564 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.0254 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.2855 calculate D2E/DX2 analytically ! ! A32 A(16,15,19) 109.0509 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 134.8499 calculate D2E/DX2 analytically ! ! A34 A(19,15,22) 116.0991 calculate D2E/DX2 analytically ! ! A35 A(2,16,15) 99.5903 calculate D2E/DX2 analytically ! ! A36 A(2,16,17) 107.4383 calculate D2E/DX2 analytically ! ! A37 A(2,16,20) 89.6223 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 106.9863 calculate D2E/DX2 analytically ! ! A39 A(15,16,20) 120.4103 calculate D2E/DX2 analytically ! ! A40 A(17,16,20) 125.981 calculate D2E/DX2 analytically ! ! A41 A(1,17,16) 107.4396 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 99.5879 calculate D2E/DX2 analytically ! ! A43 A(1,17,21) 89.6256 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 106.9862 calculate D2E/DX2 analytically ! ! A45 A(16,17,21) 125.9801 calculate D2E/DX2 analytically ! ! A46 A(18,17,21) 120.41 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 109.0509 calculate D2E/DX2 analytically ! ! A48 A(17,18,23) 134.8497 calculate D2E/DX2 analytically ! ! A49 A(19,18,23) 116.0993 calculate D2E/DX2 analytically ! ! A50 A(15,19,18) 107.9172 calculate D2E/DX2 analytically ! ! A51 A(10,20,16) 38.6879 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -168.9681 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 1.3411 calculate D2E/DX2 analytically ! ! D3 D(12,1,4,3) 34.36 calculate D2E/DX2 analytically ! ! D4 D(12,1,4,8) -155.3308 calculate D2E/DX2 analytically ! ! D5 D(17,1,4,3) -68.55 calculate D2E/DX2 analytically ! ! D6 D(17,1,4,8) 101.7592 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,9) -32.8795 calculate D2E/DX2 analytically ! ! D8 D(4,1,12,13) 87.8194 calculate D2E/DX2 analytically ! ! D9 D(4,1,12,14) -156.8358 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,9) 169.4065 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -69.8946 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) 45.4502 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 65.9934 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -173.3077 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -57.9629 calculate D2E/DX2 analytically ! ! D16 D(4,1,17,16) 59.3699 calculate D2E/DX2 analytically ! ! D17 D(4,1,17,18) 170.6926 calculate D2E/DX2 analytically ! ! D18 D(4,1,17,21) -68.4927 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) -179.3897 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,18) -68.0671 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,21) 52.7476 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,16) -61.3963 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 49.9263 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,21) 170.741 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 168.9664 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) -1.343 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,4) -34.3592 calculate D2E/DX2 analytically ! ! D28 D(9,2,3,7) 155.3314 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) 68.5493 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,7) -101.7601 calculate D2E/DX2 analytically ! ! D31 D(3,2,9,10) 156.8361 calculate D2E/DX2 analytically ! ! D32 D(3,2,9,11) -87.8191 calculate D2E/DX2 analytically ! ! D33 D(3,2,9,12) 32.8797 calculate D2E/DX2 analytically ! ! D34 D(6,2,9,10) -45.4476 calculate D2E/DX2 analytically ! ! D35 D(6,2,9,11) 69.8972 calculate D2E/DX2 analytically ! ! D36 D(6,2,9,12) -169.404 calculate D2E/DX2 analytically ! ! D37 D(16,2,9,10) 57.9635 calculate D2E/DX2 analytically ! ! D38 D(16,2,9,11) 173.3083 calculate D2E/DX2 analytically ! ! D39 D(16,2,9,12) -65.9929 calculate D2E/DX2 analytically ! ! D40 D(3,2,16,15) -170.6878 calculate D2E/DX2 analytically ! ! D41 D(3,2,16,17) -59.3645 calculate D2E/DX2 analytically ! ! D42 D(3,2,16,20) 68.4976 calculate D2E/DX2 analytically ! ! D43 D(6,2,16,15) 68.0717 calculate D2E/DX2 analytically ! ! D44 D(6,2,16,17) 179.395 calculate D2E/DX2 analytically ! ! D45 D(6,2,16,20) -52.7429 calculate D2E/DX2 analytically ! ! D46 D(9,2,16,15) -49.9215 calculate D2E/DX2 analytically ! ! D47 D(9,2,16,17) 61.4018 calculate D2E/DX2 analytically ! ! D48 D(9,2,16,20) -170.7361 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) -0.0007 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,8) -170.3474 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,1) 170.3462 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,8) -0.0005 calculate D2E/DX2 analytically ! ! D53 D(2,9,10,20) -26.3244 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,20) -142.3159 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,20) 99.6275 calculate D2E/DX2 analytically ! ! D56 D(2,9,12,1) -0.0003 calculate D2E/DX2 analytically ! ! D57 D(2,9,12,13) -119.6557 calculate D2E/DX2 analytically ! ! D58 D(2,9,12,14) 124.0758 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,1) -124.0765 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.2681 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0004 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,1) 119.6551 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0004 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.2688 calculate D2E/DX2 analytically ! ! D65 D(9,10,20,16) -97.3071 calculate D2E/DX2 analytically ! ! D66 D(19,15,16,2) 111.1109 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,17) -0.5679 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,20) -153.6438 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,2) -69.0565 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,17) 179.2647 calculate D2E/DX2 analytically ! ! D71 D(22,15,16,20) 26.1888 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,18) 0.924 calculate D2E/DX2 analytically ! ! D73 D(22,15,19,18) -178.9439 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,1) -0.0031 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,18) -106.1743 calculate D2E/DX2 analytically ! ! D76 D(2,16,17,21) 102.6828 calculate D2E/DX2 analytically ! ! D77 D(15,16,17,1) 106.1704 calculate D2E/DX2 analytically ! ! D78 D(15,16,17,18) -0.0008 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,21) -151.1437 calculate D2E/DX2 analytically ! ! D80 D(20,16,17,1) -102.684 calculate D2E/DX2 analytically ! ! D81 D(20,16,17,18) 151.1448 calculate D2E/DX2 analytically ! ! D82 D(20,16,17,21) 0.0019 calculate D2E/DX2 analytically ! ! D83 D(15,16,20,10) -69.4054 calculate D2E/DX2 analytically ! ! D84 D(17,16,20,10) 142.9492 calculate D2E/DX2 analytically ! ! D85 D(1,17,18,19) -111.11 calculate D2E/DX2 analytically ! ! D86 D(1,17,18,23) 69.0571 calculate D2E/DX2 analytically ! ! D87 D(16,17,18,19) 0.5693 calculate D2E/DX2 analytically ! ! D88 D(16,17,18,23) -179.2637 calculate D2E/DX2 analytically ! ! D89 D(21,17,18,19) 153.6424 calculate D2E/DX2 analytically ! ! D90 D(21,17,18,23) -26.1906 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,15) -0.9245 calculate D2E/DX2 analytically ! ! D92 D(23,18,19,15) 178.9436 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286773 -1.470549 0.094638 2 6 0 -1.169374 1.237350 0.039987 3 6 0 -2.125527 0.604915 -0.753792 4 6 0 -2.186020 -0.790249 -0.725631 5 1 0 -1.174163 -2.564113 0.014709 6 1 0 -0.962690 2.312953 -0.083745 7 1 0 -2.702515 1.171830 -1.498484 8 1 0 -2.811199 -1.334652 -1.447883 9 6 0 -0.802797 0.652973 1.360409 10 1 0 0.220827 1.000167 1.668740 11 1 0 -1.520241 1.069418 2.122050 12 6 0 -0.868706 -0.867371 1.391092 13 1 0 -1.618150 -1.189180 2.167637 14 1 0 0.121586 -1.289111 1.714935 15 6 0 1.617727 0.893646 -0.299903 16 6 0 0.474964 0.490559 -1.163800 17 6 0 0.413843 -0.917942 -1.135404 18 6 0 1.518931 -1.383386 -0.254011 19 8 0 2.215103 -0.262476 0.241940 20 1 0 0.152409 1.130573 -1.988460 21 1 0 0.035664 -1.560264 -1.934234 22 8 0 2.121769 1.958406 0.019369 23 8 0 1.929450 -2.474085 0.108695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710993 0.000000 3 C 2.393928 1.394377 0.000000 4 C 1.394379 2.393928 1.396758 0.000000 5 H 1.102249 3.801550 3.396826 2.172223 0.000000 6 H 3.801544 1.102248 2.172222 3.396824 4.882641 7 H 3.394779 2.172948 1.099487 2.171134 4.310787 8 H 2.172950 3.394781 2.171135 1.099487 2.516075 9 C 2.519078 1.489762 2.494348 2.889248 3.506916 10 H 3.294707 2.154472 3.395624 3.838165 4.169641 11 H 3.258272 2.118088 2.975333 3.465675 4.214642 12 C 1.489764 2.519074 2.889248 2.494349 2.206053 13 H 2.118090 3.258273 3.465683 2.975335 2.592810 14 H 2.154474 3.294698 3.838160 3.395625 2.489049 15 C 3.765793 2.828708 3.781710 4.181535 4.455303 16 C 2.921185 2.170402 2.635097 2.985514 3.665995 17 C 2.170361 2.921199 2.985485 2.635053 2.560156 18 C 2.828626 3.765857 4.181531 3.781653 2.952809 19 O 3.707327 3.707418 4.537061 4.537028 4.103205 20 H 3.629928 2.423450 2.643807 3.279107 4.407174 21 H 2.423471 3.629919 3.279053 2.643771 2.503951 22 O 4.835447 3.369268 4.524294 5.164026 5.596102 23 O 3.369180 4.835513 5.164007 4.524212 3.106341 6 7 8 9 10 6 H 0.000000 7 H 2.516076 0.000000 8 H 4.310787 2.509348 0.000000 9 C 2.206056 3.471514 3.983822 0.000000 10 H 2.489040 4.313548 4.935372 1.124018 0.000000 11 H 2.592832 3.810056 4.493389 1.126167 1.800446 12 C 3.506913 3.983823 3.471514 1.522081 2.179878 13 H 4.214652 4.493402 3.810054 2.170241 2.902409 14 H 4.169625 4.935366 4.313551 2.179876 2.291894 15 C 2.952916 4.492046 5.089062 2.945080 2.416243 16 C 2.560173 3.266882 3.769743 2.833845 2.889215 17 C 3.665994 3.769703 3.266831 3.190151 3.402884 18 C 4.455374 5.089052 4.491963 3.484757 3.326165 19 O 4.103325 5.410109 5.410062 3.346153 2.758109 20 H 2.503879 2.896959 3.892625 3.515031 3.660164 21 H 4.407134 3.892537 2.896906 4.056613 4.423971 22 O 3.106481 5.118231 6.109928 3.472121 2.692995 23 O 5.596182 6.109896 5.118105 4.337102 4.174154 11 12 13 14 15 11 H 0.000000 12 C 2.170241 0.000000 13 H 2.261179 1.126166 0.000000 14 H 2.902412 1.124018 1.800446 0.000000 15 C 3.967820 3.484679 4.571413 3.326024 0.000000 16 C 3.887510 3.190124 4.277981 3.402825 1.488188 17 C 4.278000 2.833844 3.887498 2.889224 2.330075 18 C 4.571486 2.945071 3.967792 2.416239 2.279636 19 O 4.388799 3.346091 4.388727 2.757990 1.409634 20 H 4.438220 4.056578 5.078315 4.423908 2.248225 21 H 5.078338 3.515079 4.438260 3.660239 3.345988 22 O 4.298349 4.337001 5.339415 4.173972 1.220535 23 O 5.339512 3.472139 4.298336 2.693055 3.406719 16 17 18 19 20 16 C 0.000000 17 C 1.410112 0.000000 18 C 2.330076 1.488191 0.000000 19 O 2.360349 2.360350 1.409633 0.000000 20 H 1.092577 2.234383 3.345996 3.342152 0.000000 21 H 2.234375 1.092578 2.248225 3.342147 2.693915 22 O 2.503283 3.538910 3.406718 2.233957 2.931733 23 O 3.538911 2.503284 1.220535 2.233958 4.533156 21 22 23 21 H 0.000000 22 O 4.533149 0.000000 23 O 2.931733 4.437561 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 -1.370565 -1.355506 0.134291 2 6 0 -1.370679 1.355487 0.134198 3 6 0 -2.306645 0.698303 -0.663527 4 6 0 -2.306592 -0.698456 -0.663474 5 1 0 -1.211689 -2.441331 0.030876 6 1 0 -1.211863 2.441310 0.030682 7 1 0 -2.915072 1.254546 -1.391045 8 1 0 -2.914984 -1.254802 -1.390943 9 6 0 -0.965869 0.761095 1.438888 10 1 0 0.044891 1.146059 1.744804 11 1 0 -1.692862 1.130639 2.215529 12 6 0 -0.965801 -0.760986 1.438941 13 1 0 -1.692756 -1.130541 2.215611 14 1 0 0.044996 -1.145835 1.744876 15 6 0 1.425070 1.139826 -0.238450 16 6 0 0.292071 0.705050 -1.099837 17 6 0 0.292073 -0.705062 -1.099818 18 6 0 1.425088 -1.139810 -0.238434 19 8 0 2.077235 0.000016 0.273978 20 1 0 -0.066137 1.346947 -1.908156 21 1 0 -0.066111 -1.346967 -1.908143 22 8 0 1.885908 2.218793 0.097951 23 8 0 1.885942 -2.218768 0.097976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200806 0.8808671 0.6754205 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5608566351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. 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. SCF Done: E(RAM1) = -0.504198512903E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080707 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861886 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861887 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859923 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151515 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892504 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677297 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205202 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205179 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677299 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264536 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829378 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829380 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263259 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263259 Mulliken charges: 1 1 C -0.080715 2 C -0.080707 3 C -0.148972 4 C -0.148960 5 H 0.138114 6 H 0.138113 7 H 0.140077 8 H 0.140077 9 C -0.151515 10 H 0.107497 11 H 0.102900 12 C -0.151515 13 H 0.102900 14 H 0.107496 15 C 0.322703 16 C -0.205202 17 C -0.205179 18 C 0.322701 19 O -0.264536 20 H 0.170622 21 H 0.170620 22 O -0.263259 23 O -0.263259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057398 2 C 0.057406 3 C -0.008896 4 C -0.008883 9 C 0.058882 12 C 0.058882 15 C 0.322703 16 C -0.034580 17 C -0.034559 18 C 0.322701 19 O -0.264536 22 O -0.263259 23 O -0.263259 APT charges: 1 1 C -0.119456 2 C -0.119397 3 C -0.157108 4 C -0.157064 5 H 0.098366 6 H 0.098360 7 H 0.140653 8 H 0.140653 9 C -0.063181 10 H 0.057114 11 H 0.058143 12 C -0.063175 13 H 0.058142 14 H 0.057113 15 C 1.155007 16 C -0.136120 17 C -0.136040 18 C 1.154983 19 O -0.819599 20 H 0.094454 21 H 0.094446 22 O -0.718158 23 O -0.718153 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021091 2 C -0.021037 3 C -0.016455 4 C -0.016411 9 C 0.052076 12 C 0.052080 15 C 1.155007 16 C -0.041667 17 C -0.041594 18 C 1.154983 19 O -0.819599 22 O -0.718158 23 O -0.718153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= -0.0001 Z= -1.7787 Tot= 5.5640 N-N= 4.705608566351D+02 E-N=-8.432731646466D+02 KE=-4.715049426652D+01 Exact polarizability: 112.809 0.000 122.736 7.069 0.000 70.265 Approx polarizability: 87.613 0.001 117.865 8.107 -0.001 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2185 -1.4151 -1.3320 -0.0047 0.2200 1.0448 Low frequencies --- 2.0992 60.8548 123.8691 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3329047 16.5306716 8.9834201 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.2185 60.8548 123.8691 Red. masses -- 7.0435 4.4894 7.1641 Frc consts -- 2.7377 0.0098 0.0648 IR Inten -- 96.8827 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 2 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 5 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 6 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 7 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 8 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 9 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 10 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 11 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 12 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 13 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 14 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2165 167.4992 218.9200 Red. masses -- 8.3667 14.3971 4.4338 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1514 0.3659 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 3 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 4 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 5 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 6 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 7 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 8 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 10 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 11 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 13 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 14 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 23 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.7640 257.8351 359.4516 Red. masses -- 3.8325 1.9110 3.0030 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3482 0.1317 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 2 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 3 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 4 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 5 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 6 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 7 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 8 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 9 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 10 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 12 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 13 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 14 1 -0.15 0.01 0.26 -0.27 -0.11 0.28 -0.20 0.00 0.24 15 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 19 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 22 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 23 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6290 446.5955 500.8211 Red. masses -- 11.0336 7.0439 2.1241 Frc consts -- 0.9920 0.8277 0.3139 IR Inten -- 19.5833 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 2 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 3 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 4 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 5 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 6 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 7 1 -0.15 0.00 0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 8 1 -0.15 0.00 0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 9 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 10 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 11 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 12 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 13 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 14 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 15 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 16 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 17 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 18 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 19 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 20 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 21 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 22 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 23 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 554.9222 581.9289 601.5130 Red. masses -- 6.2300 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4603 0.4702 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 2 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 3 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 4 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 5 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 6 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 7 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 8 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 9 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 10 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 11 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 12 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 13 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 14 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 15 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 16 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 17 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 18 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 19 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 20 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 21 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 22 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 23 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 674.2433 698.0955 734.5339 Red. masses -- 6.7830 12.1763 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2674 0.8739 4.8196 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 2 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 3 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 4 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 5 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 6 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 7 1 0.07 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 8 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 9 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 10 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 12 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 13 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 14 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 16 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 17 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 18 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 19 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 20 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 21 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 22 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 23 8 0.05 0.05 -0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5554 802.3472 819.7753 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5758 72.0881 0.3778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 3 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 4 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 5 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 6 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 7 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 8 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 9 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 10 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 11 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 12 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 13 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 14 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 15 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 21 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5891 891.9329 971.0814 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6375 1.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 2 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 3 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 4 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 5 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 6 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 7 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 8 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 9 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 10 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 11 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 12 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 13 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 14 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 15 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 18 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 21 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7614 984.8501 996.8610 Red. masses -- 1.3221 1.4603 2.0540 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7326 0.1072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 2 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 3 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 4 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 5 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 6 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 7 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 8 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 9 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 10 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 11 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 12 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 13 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 14 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 15 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 18 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 21 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1430 1063.8570 1068.9956 Red. masses -- 1.6383 2.0731 2.1180 Frc consts -- 1.0828 1.3824 1.4260 IR Inten -- 0.0560 1.9135 19.0298 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 2 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 3 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 4 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 5 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 6 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 7 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 8 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 9 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 10 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 11 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 12 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 13 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 14 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.14 15 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 16 6 0.00 0.00 0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08 17 6 0.00 0.00 -0.04 -0.01 -0.01 -0.04 -0.08 -0.03 -0.08 18 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 19 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 20 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 21 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9798 1099.5879 1101.8423 Red. masses -- 1.1730 5.1458 1.6995 Frc consts -- 0.8302 3.6658 1.2156 IR Inten -- 3.2141 2.8577 9.3840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 2 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 5 1 0.13 0.01 0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 6 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 7 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 8 1 -0.01 0.00 0.01 0.01 0.03 -0.02 0.15 -0.36 0.20 9 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 10 1 -0.02 0.03 -0.03 0.01 0.00 0.01 0.07 -0.26 0.12 11 1 0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 12 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 13 1 0.01 0.11 0.04 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 14 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 15 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 16 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 0.04 -0.02 -0.01 17 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 18 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 19 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 20 1 0.32 0.56 0.22 0.36 0.22 0.33 -0.11 0.09 0.14 21 1 0.32 -0.56 0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 22 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 23 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6180 1167.4999 1182.3574 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3468 3.2307 0.6743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 2 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 3 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 4 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 5 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 6 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 7 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 8 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 9 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 10 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 11 1 0.09 -0.39 0.29 -0.02 0.51 -0.17 -0.05 0.10 -0.12 12 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 13 1 0.09 0.38 0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 14 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 21 1 -0.09 0.03 0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6992 1203.0931 1208.2671 Red. masses -- 1.4777 1.5013 2.0271 Frc consts -- 1.2510 1.2803 1.7436 IR Inten -- 92.0644 0.8587 162.6893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 2 6 -0.01 -0.01 -0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 3 6 0.00 0.02 -0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 4 6 0.00 0.02 0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 5 1 0.31 -0.01 0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 6 1 -0.31 -0.01 -0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 7 1 0.11 0.27 0.09 0.21 0.55 0.10 0.10 0.26 0.09 8 1 -0.11 0.27 -0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 9 6 -0.01 -0.01 0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 10 1 0.03 -0.18 0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 11 1 0.01 -0.04 0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 12 6 0.01 -0.01 -0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 13 1 -0.01 -0.04 -0.04 0.07 0.10 0.15 0.01 0.02 0.01 14 1 -0.03 -0.18 -0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 15 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 16 6 0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 17 6 -0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 0.02 18 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 19 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 1 0.11 0.12 0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 21 1 -0.11 0.12 -0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7581 1303.9956 1335.8894 Red. masses -- 1.1072 2.6347 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2017 0.0542 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 3 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 4 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 5 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 6 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 7 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 8 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 9 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 10 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 11 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 12 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 13 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 14 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 15 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 21 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5413 1401.5410 1409.4232 Red. masses -- 8.1497 1.1166 3.5020 Frc consts -- 9.2979 1.2923 4.0987 IR Inten -- 220.4130 5.3843 1.5324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.09 0.04 2 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.09 0.04 3 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 4 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 5 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 6 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 7 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 8 1 0.00 0.00 0.02 0.03 -0.06 0.02 -0.04 0.11 0.01 9 6 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 10 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 0.05 -0.27 0.27 11 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 0.07 -0.19 0.19 12 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 13 1 0.10 -0.08 0.05 0.35 -0.25 0.19 0.07 0.19 0.19 14 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 0.05 0.27 0.27 15 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 21 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 -0.02 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1976 1442.3967 1470.7286 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7143 IR Inten -- 3.2348 2.8754 95.6552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.08 0.08 0.02 -0.06 0.18 2 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 0.02 0.06 0.18 3 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 4 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 5 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 0.13 -0.01 -0.11 6 1 0.00 -0.01 -0.01 0.05 0.07 0.02 0.13 0.01 -0.11 7 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 8 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 9 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 10 1 -0.23 0.24 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 11 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 12 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 13 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 14 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 21 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1352 1665.6970 1691.7604 Red. masses -- 4.5786 9.5868 8.3909 Frc consts -- 6.4321 15.6716 14.1493 IR Inten -- 1.9066 14.3367 17.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 0.26 -0.13 0.31 2 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 3 6 -0.09 0.23 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 4 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 5 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 6 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 7 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 8 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 9 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 10 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 11 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 12 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 13 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 14 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 21 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6476 2176.0248 2980.7306 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3456 202.3365 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 14 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4055 3071.9408 3073.1777 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0993 11.7116 4.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 10 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 0.49 0.18 0.13 11 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.31 0.14 0.31 12 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 13 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 0.31 0.14 -0.31 14 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 -0.49 0.18 -0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2101 3166.3774 3186.6595 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6910 4.6761 32.5340 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 2 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 3 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.04 4 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.03 0.04 5 1 -0.10 0.69 0.07 -0.10 0.68 0.07 0.02 -0.11 -0.01 6 1 0.10 0.68 -0.07 -0.10 -0.68 0.07 -0.02 -0.11 0.01 7 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 0.39 -0.35 0.46 8 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 -0.39 -0.35 -0.46 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8599 3224.5063 3230.6023 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2441 46.3253 82.8245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 6 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 21 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.198372048.823482672.02617 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03242 Rotational constants (GHZ): 1.22008 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.8 (Joules/Mol) 116.27793 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.55 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.40 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.16 1922.04 2002.12 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.06 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.03 4555.71 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165068D-68 -68.782336 -158.377182 Total V=0 0.281757D+17 16.449874 37.877236 Vib (Bot) 0.173507D-82 -82.760684 -190.563517 Vib (Bot) 1 0.339303D+01 0.530588 1.221723 Vib (Bot) 2 0.164829D+01 0.217032 0.499736 Vib (Bot) 3 0.146088D+01 0.164615 0.379039 Vib (Bot) 4 0.120412D+01 0.080670 0.185750 Vib (Bot) 5 0.903952D+00 -0.043855 -0.100979 Vib (Bot) 6 0.837200D+00 -0.077171 -0.177693 Vib (Bot) 7 0.754117D+00 -0.122561 -0.282208 Vib (Bot) 8 0.510104D+00 -0.292342 -0.673142 Vib (Bot) 9 0.459388D+00 -0.337820 -0.777860 Vib (Bot) 10 0.385047D+00 -0.414486 -0.954390 Vib (Bot) 11 0.327928D+00 -0.484221 -1.114961 Vib (Bot) 12 0.281463D+00 -0.550578 -1.267754 Vib (Bot) 13 0.261351D+00 -0.582776 -1.341891 Vib (Bot) 14 0.247854D+00 -0.605804 -1.394916 Vib (V=0) 0.296160D+03 2.471526 5.690900 Vib (V=0) 1 0.392967D+01 0.594356 1.368556 Vib (V=0) 2 0.222245D+01 0.346833 0.798612 Vib (V=0) 3 0.204408D+01 0.310497 0.714946 Vib (V=0) 4 0.180381D+01 0.256190 0.589898 Vib (V=0) 5 0.153302D+01 0.185548 0.427239 Vib (V=0) 6 0.147514D+01 0.168834 0.388755 Vib (V=0) 7 0.140482D+01 0.147620 0.339907 Vib (V=0) 8 0.121429D+01 0.084321 0.194157 Vib (V=0) 9 0.117900D+01 0.071513 0.164664 Vib (V=0) 10 0.113108D+01 0.053493 0.123172 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008032 13.834005 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002384 -0.000000648 -0.000000097 2 6 0.000004435 -0.000000257 -0.000001501 3 6 -0.000001307 -0.000000882 -0.000001355 4 6 -0.000001466 0.000001683 -0.000001056 5 1 -0.000000135 -0.000000174 -0.000000113 6 1 -0.000000901 0.000000644 0.000000624 7 1 -0.000000273 0.000000050 0.000000344 8 1 -0.000000192 0.000000047 0.000000202 9 6 -0.000000299 0.000000012 0.000000825 10 1 -0.000000110 -0.000000057 -0.000000008 11 1 0.000000066 -0.000000024 0.000000075 12 6 -0.000000089 0.000000028 0.000000129 13 1 0.000000020 0.000000012 0.000000000 14 1 -0.000000069 -0.000000052 -0.000000019 15 6 0.000001029 0.000000582 0.000000156 16 6 -0.000004325 0.000002865 0.000002444 17 6 -0.000000517 -0.000002647 0.000000394 18 6 0.000000981 -0.000000412 0.000000259 19 8 0.000000139 0.000000090 0.000000152 20 1 0.000000879 -0.000000194 -0.000001171 21 1 -0.000000090 -0.000000572 -0.000000165 22 8 -0.000000162 -0.000000132 -0.000000080 23 8 0.000000000 0.000000038 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004435 RMS 0.000001122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002379 RMS 0.000000400 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06640 0.00182 0.00340 0.00742 0.00809 Eigenvalues --- 0.01124 0.01162 0.01197 0.01556 0.01629 Eigenvalues --- 0.02047 0.02096 0.02184 0.02507 0.03124 Eigenvalues --- 0.03225 0.03334 0.03412 0.03724 0.03731 Eigenvalues --- 0.03785 0.04030 0.04585 0.04902 0.05462 Eigenvalues --- 0.05694 0.06136 0.06270 0.07559 0.08143 Eigenvalues --- 0.08530 0.08866 0.11041 0.11064 0.11508 Eigenvalues --- 0.12425 0.14102 0.15812 0.16603 0.24384 Eigenvalues --- 0.27003 0.29735 0.31082 0.31562 0.32069 Eigenvalues --- 0.33772 0.34319 0.35018 0.35272 0.36019 Eigenvalues --- 0.36326 0.37590 0.38263 0.38760 0.38951 Eigenvalues --- 0.40130 0.42339 0.49786 0.52969 0.60479 Eigenvalues --- 0.67217 1.17543 1.18473 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D79 R1 1 -0.57153 -0.54145 0.14720 0.13269 0.12986 R5 R9 D81 D27 D3 1 0.12941 -0.12874 -0.11924 -0.11788 0.11777 Angle between quadratic step and forces= 81.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R4 4.10139 0.00000 0.00000 0.00007 0.00007 4.10145 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R8 4.10147 0.00000 0.00000 -0.00001 -0.00001 4.10145 R9 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 6.91671 0.00000 0.00000 0.00006 0.00006 6.91676 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R19 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R20 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R21 2.66473 0.00000 0.00000 0.00000 0.00000 2.66472 R22 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R23 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R24 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R25 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A2 2.08906 0.00000 0.00000 0.00000 0.00000 2.08907 A3 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A4 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A5 1.70264 0.00000 0.00000 0.00000 0.00000 1.70264 A6 1.74186 0.00000 0.00000 -0.00002 -0.00002 1.74184 A7 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A8 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A9 1.61853 0.00000 0.00000 -0.00001 -0.00001 1.61852 A10 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A11 1.70262 0.00000 0.00000 0.00002 0.00002 1.70263 A12 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A13 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A14 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A15 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A18 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A19 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A20 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A21 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A25 1.28689 0.00000 0.00000 -0.00001 -0.00001 1.28689 A26 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A27 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A28 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A31 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A32 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A33 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A34 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A35 1.73818 0.00000 0.00000 -0.00002 -0.00002 1.73816 A36 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A37 1.56420 0.00000 0.00000 0.00002 0.00002 1.56423 A38 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A39 2.10156 0.00000 0.00000 0.00000 0.00000 2.10155 A40 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A41 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A42 1.73814 0.00000 0.00000 0.00002 0.00002 1.73816 A43 1.56426 0.00000 0.00000 -0.00004 -0.00004 1.56423 A44 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A45 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A46 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A49 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A50 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A51 0.67523 0.00000 0.00000 -0.00003 -0.00003 0.67520 D1 -2.94905 0.00000 0.00000 0.00001 0.00001 -2.94904 D2 0.02341 0.00000 0.00000 0.00001 0.00001 0.02342 D3 0.59970 0.00000 0.00000 -0.00002 -0.00002 0.59968 D4 -2.71103 0.00000 0.00000 -0.00001 -0.00001 -2.71104 D5 -1.19642 0.00000 0.00000 0.00001 0.00001 -1.19642 D6 1.77603 0.00000 0.00000 0.00001 0.00001 1.77605 D7 -0.57386 0.00000 0.00000 0.00001 0.00001 -0.57385 D8 1.53274 0.00000 0.00000 0.00001 0.00001 1.53274 D9 -2.73730 0.00000 0.00000 0.00001 0.00001 -2.73730 D10 2.95670 0.00000 0.00000 -0.00001 -0.00001 2.95669 D11 -1.21989 0.00000 0.00000 -0.00001 -0.00001 -1.21990 D12 0.79326 0.00000 0.00000 -0.00002 -0.00002 0.79324 D13 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D14 -3.02479 0.00000 0.00000 0.00000 0.00000 -3.02479 D15 -1.01164 0.00000 0.00000 0.00000 0.00000 -1.01165 D16 1.03620 0.00000 0.00000 -0.00005 -0.00005 1.03615 D17 2.97915 0.00000 0.00000 -0.00004 -0.00004 2.97911 D18 -1.19542 0.00000 0.00000 -0.00004 -0.00004 -1.19547 D19 -3.13094 0.00000 0.00000 -0.00005 -0.00005 -3.13099 D20 -1.18799 0.00000 0.00000 -0.00004 -0.00004 -1.18803 D21 0.92062 0.00000 0.00000 -0.00004 -0.00004 0.92058 D22 -1.07157 0.00000 0.00000 -0.00005 -0.00005 -1.07162 D23 0.87138 0.00000 0.00000 -0.00004 -0.00004 0.87134 D24 2.97999 0.00000 0.00000 -0.00005 -0.00005 2.97995 D25 2.94902 0.00000 0.00000 0.00002 0.00002 2.94904 D26 -0.02344 0.00000 0.00000 0.00002 0.00002 -0.02342 D27 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D28 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D29 1.19641 0.00000 0.00000 0.00001 0.00001 1.19642 D30 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D31 2.73731 0.00000 0.00000 -0.00001 -0.00001 2.73730 D32 -1.53273 0.00000 0.00000 -0.00001 -0.00001 -1.53274 D33 0.57386 0.00000 0.00000 -0.00001 -0.00001 0.57385 D34 -0.79321 0.00000 0.00000 -0.00003 -0.00003 -0.79324 D35 1.21994 0.00000 0.00000 -0.00003 -0.00003 1.21990 D36 -2.95666 0.00000 0.00000 -0.00003 -0.00003 -2.95669 D37 1.01165 0.00000 0.00000 -0.00001 -0.00001 1.01165 D38 3.02480 0.00000 0.00000 -0.00001 -0.00001 3.02479 D39 -1.15179 0.00000 0.00000 -0.00001 -0.00001 -1.15180 D40 -2.97906 0.00000 0.00000 -0.00004 -0.00004 -2.97911 D41 -1.03611 0.00000 0.00000 -0.00005 -0.00005 -1.03615 D42 1.19551 0.00000 0.00000 -0.00004 -0.00004 1.19547 D43 1.18808 0.00000 0.00000 -0.00004 -0.00004 1.18804 D44 3.13103 0.00000 0.00000 -0.00004 -0.00004 3.13099 D45 -0.92054 0.00000 0.00000 -0.00004 -0.00004 -0.92058 D46 -0.87129 0.00000 0.00000 -0.00004 -0.00004 -0.87134 D47 1.07166 0.00000 0.00000 -0.00005 -0.00005 1.07162 D48 -2.97991 0.00000 0.00000 -0.00004 -0.00004 -2.97995 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D50 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D51 2.97310 0.00000 0.00000 0.00002 0.00002 2.97312 D52 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D53 -0.45945 0.00000 0.00000 0.00000 0.00000 -0.45945 D54 -2.48388 0.00000 0.00000 0.00000 0.00000 -2.48388 D55 1.73883 0.00000 0.00000 0.00000 0.00000 1.73883 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 -2.08839 0.00000 0.00000 0.00001 0.00001 -2.08838 D58 2.16553 0.00000 0.00000 0.00001 0.00001 2.16554 D59 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D60 2.02926 0.00000 0.00000 0.00001 0.00001 2.02927 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 2.08837 0.00000 0.00000 0.00001 0.00001 2.08838 D63 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D64 -2.02927 0.00000 0.00000 0.00001 0.00001 -2.02927 D65 -1.69833 0.00000 0.00000 -0.00004 -0.00004 -1.69837 D66 1.93925 0.00000 0.00000 -0.00001 -0.00001 1.93924 D67 -0.00991 0.00000 0.00000 -0.00001 -0.00001 -0.00992 D68 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D69 -1.20526 0.00000 0.00000 -0.00001 -0.00001 -1.20527 D70 3.12876 0.00000 0.00000 -0.00001 -0.00001 3.12875 D71 0.45708 0.00000 0.00000 0.00000 0.00000 0.45709 D72 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D73 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D74 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D75 -1.85309 0.00000 0.00000 0.00003 0.00003 -1.85306 D76 1.79215 0.00000 0.00000 0.00000 0.00000 1.79216 D77 1.85302 0.00000 0.00000 0.00003 0.00003 1.85306 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 -2.63796 0.00000 0.00000 -0.00002 -0.00002 -2.63797 D80 -1.79217 0.00000 0.00000 0.00002 0.00002 -1.79216 D81 2.63798 0.00000 0.00000 0.00000 0.00000 2.63797 D82 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D83 -1.21135 0.00000 0.00000 -0.00001 -0.00001 -1.21136 D84 2.49493 0.00000 0.00000 0.00001 0.00001 2.49494 D85 -1.93923 0.00000 0.00000 -0.00001 -0.00001 -1.93924 D86 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D87 0.00994 0.00000 0.00000 -0.00001 -0.00001 0.00992 D88 -3.12874 0.00000 0.00000 -0.00001 -0.00001 -3.12875 D89 2.68157 0.00000 0.00000 0.00002 0.00002 2.68159 D90 -0.45711 0.00000 0.00000 0.00003 0.00003 -0.45709 D91 -0.01614 0.00000 0.00000 0.00000 0.00000 -0.01613 D92 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-9.560838D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1022 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4898 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4898 -DE/DX = 0.0 ! ! R8 R(2,16) 2.1704 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0995 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0995 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(10,20) 3.6602 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R17 R(12,14) 1.124 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R20 R(15,22) 1.2205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R26 R(18,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.4823 -DE/DX = 0.0 ! ! A2 A(4,1,12) 119.6946 -DE/DX = 0.0 ! ! A3 A(4,1,17) 92.7344 -DE/DX = 0.0 ! ! A4 A(5,1,12) 115.857 -DE/DX = 0.0 ! ! A5 A(5,1,17) 97.554 -DE/DX = 0.0 ! ! A6 A(12,1,17) 99.801 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.4824 -DE/DX = 0.0 ! ! A8 A(3,2,9) 119.6948 -DE/DX = 0.0 ! ! A9 A(3,2,16) 92.7349 -DE/DX = 0.0 ! ! A10 A(6,2,9) 115.8575 -DE/DX = 0.0 ! ! A11 A(6,2,16) 97.5528 -DE/DX = 0.0 ! ! A12 A(9,2,16) 99.7994 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1163 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.7678 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.3949 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1162 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.7678 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.395 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.2461 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.3149 -DE/DX = 0.0 ! ! A21 A(2,9,12) 113.5173 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2855 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0255 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1564 -DE/DX = 0.0 ! ! A25 A(9,10,20) 73.7334 -DE/DX = 0.0 ! ! A26 A(1,12,9) 113.5174 -DE/DX = 0.0 ! ! A27 A(1,12,13) 107.3149 -DE/DX = 0.0 ! ! A28 A(1,12,14) 110.246 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.1564 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.0254 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.2855 -DE/DX = 0.0 ! ! A32 A(16,15,19) 109.0509 -DE/DX = 0.0 ! ! A33 A(16,15,22) 134.8499 -DE/DX = 0.0 ! ! A34 A(19,15,22) 116.0991 -DE/DX = 0.0 ! ! A35 A(2,16,15) 99.5903 -DE/DX = 0.0 ! ! A36 A(2,16,17) 107.4383 -DE/DX = 0.0 ! ! A37 A(2,16,20) 89.6223 -DE/DX = 0.0 ! ! A38 A(15,16,17) 106.9863 -DE/DX = 0.0 ! ! A39 A(15,16,20) 120.4103 -DE/DX = 0.0 ! ! A40 A(17,16,20) 125.981 -DE/DX = 0.0 ! ! A41 A(1,17,16) 107.4396 -DE/DX = 0.0 ! ! A42 A(1,17,18) 99.5879 -DE/DX = 0.0 ! ! A43 A(1,17,21) 89.6256 -DE/DX = 0.0 ! ! A44 A(16,17,18) 106.9862 -DE/DX = 0.0 ! ! A45 A(16,17,21) 125.9801 -DE/DX = 0.0 ! ! A46 A(18,17,21) 120.41 -DE/DX = 0.0 ! ! A47 A(17,18,19) 109.0509 -DE/DX = 0.0 ! ! A48 A(17,18,23) 134.8497 -DE/DX = 0.0 ! ! A49 A(19,18,23) 116.0993 -DE/DX = 0.0 ! ! A50 A(15,19,18) 107.9172 -DE/DX = 0.0 ! ! A51 A(10,20,16) 38.6879 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -168.9681 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 1.3411 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 34.36 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -155.3308 -DE/DX = 0.0 ! ! D5 D(17,1,4,3) -68.55 -DE/DX = 0.0 ! ! D6 D(17,1,4,8) 101.7592 -DE/DX = 0.0 ! ! D7 D(4,1,12,9) -32.8795 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 87.8194 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -156.8358 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) 169.4065 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -69.8946 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 45.4502 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 65.9934 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -173.3077 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -57.9629 -DE/DX = 0.0 ! ! D16 D(4,1,17,16) 59.3699 -DE/DX = 0.0 ! ! D17 D(4,1,17,18) 170.6926 -DE/DX = 0.0 ! ! D18 D(4,1,17,21) -68.4927 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) -179.3897 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) -68.0671 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) 52.7476 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -61.3963 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 49.9263 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) 170.741 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 168.9664 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) -1.343 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -34.3592 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 155.3314 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 68.5493 -DE/DX = 0.0 ! ! D30 D(16,2,3,7) -101.7601 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) 156.8361 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) -87.8191 -DE/DX = 0.0 ! ! D33 D(3,2,9,12) 32.8797 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) -45.4476 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 69.8972 -DE/DX = 0.0 ! ! D36 D(6,2,9,12) -169.404 -DE/DX = 0.0 ! ! D37 D(16,2,9,10) 57.9635 -DE/DX = 0.0 ! ! D38 D(16,2,9,11) 173.3083 -DE/DX = 0.0 ! ! D39 D(16,2,9,12) -65.9929 -DE/DX = 0.0 ! ! D40 D(3,2,16,15) -170.6878 -DE/DX = 0.0 ! ! D41 D(3,2,16,17) -59.3645 -DE/DX = 0.0 ! ! D42 D(3,2,16,20) 68.4976 -DE/DX = 0.0 ! ! D43 D(6,2,16,15) 68.0717 -DE/DX = 0.0 ! ! D44 D(6,2,16,17) 179.395 -DE/DX = 0.0 ! ! D45 D(6,2,16,20) -52.7429 -DE/DX = 0.0 ! ! D46 D(9,2,16,15) -49.9215 -DE/DX = 0.0 ! ! D47 D(9,2,16,17) 61.4018 -DE/DX = 0.0 ! ! D48 D(9,2,16,20) -170.7361 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) -0.0007 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -170.3474 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 170.3462 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) -0.0005 -DE/DX = 0.0 ! ! D53 D(2,9,10,20) -26.3244 -DE/DX = 0.0 ! ! D54 D(11,9,10,20) -142.3159 -DE/DX = 0.0 ! ! D55 D(12,9,10,20) 99.6275 -DE/DX = 0.0 ! ! D56 D(2,9,12,1) -0.0003 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -119.6557 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 124.0758 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -124.0765 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.2681 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0004 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 119.6551 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0004 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.2688 -DE/DX = 0.0 ! ! D65 D(9,10,20,16) -97.3071 -DE/DX = 0.0 ! ! D66 D(19,15,16,2) 111.1109 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) -0.5679 -DE/DX = 0.0 ! ! D68 D(19,15,16,20) -153.6438 -DE/DX = 0.0 ! ! D69 D(22,15,16,2) -69.0565 -DE/DX = 0.0 ! ! D70 D(22,15,16,17) 179.2647 -DE/DX = 0.0 ! ! D71 D(22,15,16,20) 26.1888 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) 0.924 -DE/DX = 0.0 ! ! D73 D(22,15,19,18) -178.9439 -DE/DX = 0.0 ! ! D74 D(2,16,17,1) -0.0031 -DE/DX = 0.0 ! ! D75 D(2,16,17,18) -106.1743 -DE/DX = 0.0 ! ! D76 D(2,16,17,21) 102.6828 -DE/DX = 0.0 ! ! D77 D(15,16,17,1) 106.1704 -DE/DX = 0.0 ! ! D78 D(15,16,17,18) -0.0008 -DE/DX = 0.0 ! ! D79 D(15,16,17,21) -151.1437 -DE/DX = 0.0 ! ! D80 D(20,16,17,1) -102.684 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) 151.1448 -DE/DX = 0.0 ! ! D82 D(20,16,17,21) 0.0019 -DE/DX = 0.0 ! ! D83 D(15,16,20,10) -69.4054 -DE/DX = 0.0 ! ! D84 D(17,16,20,10) 142.9492 -DE/DX = 0.0 ! ! D85 D(1,17,18,19) -111.11 -DE/DX = 0.0 ! ! D86 D(1,17,18,23) 69.0571 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) 0.5693 -DE/DX = 0.0 ! ! D88 D(16,17,18,23) -179.2637 -DE/DX = 0.0 ! ! D89 D(21,17,18,19) 153.6424 -DE/DX = 0.0 ! ! D90 D(21,17,18,23) -26.1906 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) -0.9245 -DE/DX = 0.0 ! ! 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