Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81928/Gau-15943.inp" -scrdir="/home/scan-user-1/run/81928/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15944. 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.5536359.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 -1.06152 1.29716 0.09638 C -1.06101 -1.29727 0.09758 C -0.96691 -0.66909 1.47073 C -0.96716 0.6702 1.47013 H -1.0357 2.38902 0.1293 H -1.0347 -2.38909 0.13153 H -0.90735 -1.27747 2.36862 H -0.90789 1.27939 2.36749 C -2.35996 -0.77908 -0.58316 H -2.41969 -1.17218 -1.60529 H -3.22669 -1.16824 -0.04035 C -2.36008 0.77775 -0.58427 H -3.22717 1.16755 -0.04254 H -2.41924 1.16939 -1.60701 C 1.48007 -1.14864 -0.18056 C 0.12738 -0.7698 -0.76373 C 0.12722 0.7695 -0.76422 C 1.47964 1.14887 -0.18072 O 2.20567 0.00024 0.11273 H 0.06209 -1.1976 -1.77053 H 0.06234 1.19661 -1.77133 O 1.92448 -2.24075 0.02916 O 1.92335 2.24115 0.02949 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06152 1.29716 0.09638 C -1.06101 -1.29727 0.09758 C -0.96691 -0.66909 1.47073 C -0.96716 0.6702 1.47013 H -1.0357 2.38902 0.1293 H -1.0347 -2.38909 0.13153 H -0.90735 -1.27747 2.36862 H -0.90789 1.27939 2.36749 C -2.35996 -0.77908 -0.58316 H -2.41969 -1.17218 -1.60529 H -3.22669 -1.16824 -0.04035 C -2.36008 0.77775 -0.58427 H -3.22717 1.16755 -0.04254 H -2.41924 1.16939 -1.60701 C 0.96192 -0.94499 0.29497 C 0.51635 -0.92515 -1.15915 C 0.61466 0.55492 -1.57045 C 1.10809 1.26422 -0.31872 O 1.30154 0.34017 0.70173 H 1.19276 -1.57282 -1.7283 H 1.34601 0.72934 -2.3677 O 1.03321 -1.87793 1.04244 O 1.31769 2.4318 -0.15452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.513 1.3434 1.513 calculate D2E/DX2 analyti! ! R2 R(1,5) 1.0927 1.0879 1.0927 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.5554 1.5121 1.5554 calculate D2E/DX2 analyti! ! R4 R(1,17) 2.4777 5.2207 1.5595 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.5129 1.3434 1.5129 calculate D2E/DX2 analyti! ! R6 R(2,6) 1.0927 1.0879 1.0927 calculate D2E/DX2 analyti! ! R7 R(2,9) 1.5554 1.5121 1.5554 calculate D2E/DX2 analyti! ! R8 R(2,16) 2.0508 5.4021 1.5596 calculate D2E/DX2 analyti! ! R9 R(3,4) 1.3393 1.4672 1.3393 calculate D2E/DX2 analyti! ! R10 R(3,7) 1.0862 1.0877 1.0862 calculate D2E/DX2 analyti! ! R11 R(4,8) 1.0862 1.0877 1.0862 calculate D2E/DX2 analyti! ! R12 R(9,10) 1.0967 1.0964 1.0967 calculate D2E/DX2 analyti! ! R13 R(9,11) 1.0942 1.1037 1.0942 calculate D2E/DX2 analyti! ! R14 R(9,12) 1.5568 1.5399 1.5568 calculate D2E/DX2 analyti! ! R15 R(10,20) 3.6367 2.2927 2.4874 calculate D2E/DX2 analyti! ! R16 R(12,13) 1.0942 1.0964 1.0942 calculate D2E/DX2 analyti! ! R17 R(12,14) 1.0968 1.1037 1.0968 calculate D2E/DX2 analyti! ! R18 R(15,16) 1.521 1.4915 1.521 calculate D2E/DX2 analyti! ! R19 R(15,19) 1.3901 1.3939 1.3901 calculate D2E/DX2 analyti! ! R20 R(15,22) 1.1976 1.1977 1.1976 calculate D2E/DX2 analyti! ! R21 R(16,17) 1.5393 1.3357 1.5393 calculate D2E/DX2 analyti! ! R22 R(16,20) 1.0959 1.0822 1.0959 calculate D2E/DX2 analyti! ! R23 R(17,18) 1.521 1.4915 1.521 calculate D2E/DX2 analyti! ! R24 R(17,21) 1.0959 1.0822 1.0959 calculate D2E/DX2 analyti! ! R25 R(18,19) 1.3902 1.3939 1.3902 calculate D2E/DX2 analyti! ! R26 R(18,23) 1.1976 1.1978 1.1976 calculate D2E/DX2 analyti! ! A1 A(4,1,5) 112.6596 120.7962 112.6596 calculate D2E/DX2 analyti! ! A2 A(4,1,12) 108.1204 120.411 108.1204 calculate D2E/DX2 analyti! ! A3 A(4,1,17) 116.3914 149.3514 108.2583 calculate D2E/DX2 analyti! ! A4 A(5,1,12) 111.5058 118.6703 111.5058 calculate D2E/DX2 analyti! ! A5 A(5,1,17) 107.6757 89.3597 109.6763 calculate D2E/DX2 analyti! ! A6 A(12,1,17) 99.8091 30.7696 106.3736 calculate D2E/DX2 analyti! ! A7 A(3,2,6) 112.6555 120.7962 112.6555 calculate D2E/DX2 analyti! ! A8 A(3,2,9) 108.1101 120.411 108.1101 calculate D2E/DX2 analyti! ! A9 A(3,2,16) 115.6577 131.4418 108.2654 calculate D2E/DX2 analyti! ! A10 A(6,2,9) 111.5063 118.6703 111.5063 calculate D2E/DX2 analyti! ! A11 A(6,2,16) 100.4761 107.1677 109.6792 calculate D2E/DX2 analyti! ! A12 A(9,2,16) 108.2811 15.8565 106.3781 calculate D2E/DX2 analyti! ! A13 A(2,3,4) 114.5056 120.7208 114.5056 calculate D2E/DX2 analyti! ! A14 A(2,3,7) 121.4057 120.7196 121.4057 calculate D2E/DX2 analyti! ! A15 A(4,3,7) 124.0886 118.5486 124.0886 calculate D2E/DX2 analyti! ! A16 A(1,4,3) 114.5069 120.7208 114.5069 calculate D2E/DX2 analyti! ! A17 A(1,4,8) 121.4061 120.7196 121.4061 calculate D2E/DX2 analyti! ! A18 A(3,4,8) 124.0869 118.5486 124.0869 calculate D2E/DX2 analyti! ! A19 A(2,9,10) 109.5092 110.8744 109.5092 calculate D2E/DX2 analyti! ! A20 A(2,9,11) 109.0204 108.429 109.0204 calculate D2E/DX2 analyti! ! A21 A(2,9,12) 109.4832 111.9238 109.4832 calculate D2E/DX2 analyti! ! A22 A(10,9,11) 106.9609 105.9477 106.9609 calculate D2E/DX2 analyti! ! A23 A(10,9,12) 110.9628 109.9409 110.9628 calculate D2E/DX2 analyti! ! A24 A(11,9,12) 110.8512 109.5299 110.8512 calculate D2E/DX2 analyti! ! A25 A(9,10,20) 90.9694 122.1292 90.6442 calculate D2E/DX2 analyti! ! A26 A(1,12,9) 109.4849 111.9238 109.4849 calculate D2E/DX2 analyti! ! A27 A(1,12,13) 109.0243 110.8744 109.0243 calculate D2E/DX2 analyti! ! A28 A(1,12,14) 109.5031 108.429 109.5031 calculate D2E/DX2 analyti! ! A29 A(9,12,13) 110.8516 109.9409 110.8516 calculate D2E/DX2 analyti! ! A30 A(9,12,14) 110.9624 109.5299 110.9624 calculate D2E/DX2 analyti! ! A31 A(13,12,14) 106.9615 105.9477 106.9615 calculate D2E/DX2 analyti! ! A32 A(16,15,19) 109.8317 107.5402 109.8317 calculate D2E/DX2 analyti! ! A33 A(16,15,22) 128.6322 129.7575 128.6322 calculate D2E/DX2 analyti! ! A34 A(19,15,22) 121.5357 122.7022 121.5357 calculate D2E/DX2 analyti! ! A35 A(2,16,15) 68.7215 142.2719 112.4384 calculate D2E/DX2 analyti! ! A36 A(2,16,17) 112.7881 109.5529 109.7735 calculate D2E/DX2 analyti! ! A37 A(2,16,20) 133.2947 20.3176 109.266 calculate D2E/DX2 analyti! ! A38 A(15,16,17) 104.4357 108.1405 104.4357 calculate D2E/DX2 analyti! ! A39 A(15,16,20) 107.939 122.0388 107.939 calculate D2E/DX2 analyti! ! A40 A(17,16,20) 112.9593 129.8208 112.9593 calculate D2E/DX2 analyti! ! A41 A(1,17,16) 93.7314 86.7117 109.7702 calculate D2E/DX2 analyti! ! A42 A(1,17,18) 61.7134 164.693 112.4369 calculate D2E/DX2 analyti! ! A43 A(1,17,21) 153.2834 43.2488 109.2772 calculate D2E/DX2 analyti! ! A44 A(16,17,18) 104.4308 108.1402 104.4308 calculate D2E/DX2 analyti! ! A45 A(16,17,21) 112.9577 129.8208 112.9577 calculate D2E/DX2 analyti! ! A46 A(18,17,21) 107.9383 122.039 107.9383 calculate D2E/DX2 analyti! ! A47 A(17,18,19) 109.8322 107.5405 109.8322 calculate D2E/DX2 analyti! ! A48 A(17,18,23) 128.6298 129.7561 128.6298 calculate D2E/DX2 analyti! ! A49 A(19,18,23) 121.5375 122.7034 121.5375 calculate D2E/DX2 analyti! ! A50 A(15,19,18) 111.452 108.6386 111.452 calculate D2E/DX2 analyti! ! A51 A(10,20,16) 45.9097 162.4539 89.6804 calculate D2E/DX2 analyti! ! D1 D(5,1,4,3) -178.6545 -177.8472 -178.6545 calculate D2E/DX2 analyti! ! D2 D(5,1,4,8) 1.4817 0.9276 1.4817 calculate D2E/DX2 analyti! ! D3 D(12,1,4,3) 57.6617 -1.9253 57.6617 calculate D2E/DX2 analyti! ! D4 D(12,1,4,8) -122.2022 176.8495 -122.2022 calculate D2E/DX2 analyti! ! D5 D(17,1,4,3) -53.592 13.5271 -57.1916 calculate D2E/DX2 analyti! ! D6 D(17,1,4,8) 126.5442 -167.6981 122.9445 calculate D2E/DX2 analyti! ! D7 D(4,1,12,9) -54.6195 30.0189 -54.6195 calculate D2E/DX2 analyti! ! D8 D(4,1,12,13) 66.8057 153.1769 66.8057 calculate D2E/DX2 analyti! ! D9 D(4,1,12,14) -176.4835 -90.9086 -176.4835 calculate D2E/DX2 analyti! ! D10 D(5,1,12,9) -178.9964 -153.9735 -178.9964 calculate D2E/DX2 analyti! ! D11 D(5,1,12,13) -57.5713 -30.8155 -57.5713 calculate D2E/DX2 analyti! ! D12 D(5,1,12,14) 59.1395 85.099 59.1395 calculate D2E/DX2 analyti! ! D13 D(17,1,12,9) 67.4681 -134.5849 61.4675 calculate D2E/DX2 analyti! ! D14 D(17,1,12,13) -171.1068 -11.4269 -177.1073 calculate D2E/DX2 analyti! ! D15 D(17,1,12,14) -54.3959 104.4876 -60.3965 calculate D2E/DX2 analyti! ! D16 D(4,1,17,16) 41.8357 -9.8272 54.3669 calculate D2E/DX2 analyti! ! D17 D(4,1,17,18) -62.5536 -176.0903 -61.4138 calculate D2E/DX2 analyti! ! D18 D(4,1,17,21) -135.6217 165.9337 178.7562 calculate D2E/DX2 analyti! ! D19 D(5,1,17,16) 169.3905 179.9268 177.6522 calculate D2E/DX2 analyti! ! D20 D(5,1,17,18) 65.0012 13.6637 61.8715 calculate D2E/DX2 analyti! ! D21 D(5,1,17,21) -8.0668 -4.3122 -57.9585 calculate D2E/DX2 analyti! ! D22 D(12,1,17,16) -74.1499 16.862 -61.6274 calculate D2E/DX2 analyti! ! D23 D(12,1,17,18) -178.5393 -149.401 -177.408 calculate D2E/DX2 analyti! ! D24 D(12,1,17,21) 108.3927 -167.377 62.762 calculate D2E/DX2 analyti! ! D25 D(6,2,3,4) 178.6501 -177.8472 178.6501 calculate D2E/DX2 analyti! ! D26 D(6,2,3,7) -1.4812 0.9276 -1.4812 calculate D2E/DX2 analyti! ! D27 D(9,2,3,4) -57.6757 -1.9253 -57.6757 calculate D2E/DX2 analyti! ! D28 D(9,2,3,7) 122.193 176.8495 122.193 calculate D2E/DX2 analyti! ! D29 D(16,2,3,4) 63.8735 12.2103 57.1813 calculate D2E/DX2 analyti! ! D30 D(16,2,3,7) -116.2578 -169.0149 -122.95 calculate D2E/DX2 analyti! ! D31 D(3,2,9,10) 176.5323 153.1769 176.5323 calculate D2E/DX2 analyti! ! D32 D(3,2,9,11) -66.7563 -90.9086 -66.7563 calculate D2E/DX2 analyti! ! D33 D(3,2,9,12) 54.665 30.0189 54.665 calculate D2E/DX2 analyti! ! D34 D(6,2,9,10) -59.1028 -30.8155 -59.1028 calculate D2E/DX2 analyti! ! D35 D(6,2,9,11) 57.6086 85.099 57.6086 calculate D2E/DX2 analyti! ! D36 D(6,2,9,12) 179.0299 -153.9735 179.0299 calculate D2E/DX2 analyti! ! D37 D(16,2,9,10) 50.53 15.2464 60.4398 calculate D2E/DX2 analyti! ! D38 D(16,2,9,11) 167.2414 131.1609 177.1513 calculate D2E/DX2 analyti! ! D39 D(16,2,9,12) -71.3373 -107.9116 -61.4275 calculate D2E/DX2 analyti! ! D40 D(3,2,16,15) 30.5472 168.2331 61.4481 calculate D2E/DX2 analyti! ! D41 D(3,2,16,17) -66.724 -9.2025 -54.3416 calculate D2E/DX2 analyti! ! D42 D(3,2,16,20) 125.55 174.4543 -178.7276 calculate D2E/DX2 analyti! ! D43 D(6,2,16,15) -91.0128 -2.7337 -61.8386 calculate D2E/DX2 analyti! ! D44 D(6,2,16,17) 171.716 179.8307 -177.6283 calculate D2E/DX2 analyti! ! D45 D(6,2,16,20) 3.99 3.4875 57.9857 calculate D2E/DX2 analyti! ! D46 D(9,2,16,15) 152.0046 -141.3372 177.4361 calculate D2E/DX2 analyti! ! D47 D(9,2,16,17) 54.7334 41.2272 61.6464 calculate D2E/DX2 analyti! ! D48 D(9,2,16,20) -112.9925 -135.116 -62.7396 calculate D2E/DX2 analyti! ! D49 D(2,3,4,1) 0.0009 -13.7754 0.0009 calculate D2E/DX2 analyti! ! D50 D(2,3,4,8) 179.8606 167.4236 179.8606 calculate D2E/DX2 analyti! ! D51 D(7,3,4,1) -179.8638 167.4236 -179.8638 calculate D2E/DX2 analyti! ! D52 D(7,3,4,8) -0.0041 -11.3774 -0.0041 calculate D2E/DX2 analyti! ! D53 D(2,9,10,20) -24.5696 -176.2573 -30.5931 calculate D2E/DX2 analyti! ! D54 D(11,9,10,20) -142.5737 66.3006 -148.5972 calculate D2E/DX2 analyti! ! D55 D(12,9,10,20) 96.4054 -51.9631 90.3819 calculate D2E/DX2 analyti! ! D56 D(2,9,12,1) -0.028 -42.129 -0.028 calculate D2E/DX2 analyti! ! D57 D(2,9,12,13) -120.3443 -165.8133 -120.3443 calculate D2E/DX2 analyti! ! D58 D(2,9,12,14) 120.9556 78.1585 120.9556 calculate D2E/DX2 analyti! ! D59 D(10,9,12,1) -121.0184 -165.8133 -121.0184 calculate D2E/DX2 analyti! ! D60 D(10,9,12,13) 118.6653 70.5025 118.6653 calculate D2E/DX2 analyti! ! D61 D(10,9,12,14) -0.0347 -45.5258 -0.0347 calculate D2E/DX2 analyti! ! D62 D(11,9,12,1) 120.2821 78.1585 120.2821 calculate D2E/DX2 analyti! ! D63 D(11,9,12,13) -0.0341 -45.5258 -0.0341 calculate D2E/DX2 analyti! ! D64 D(11,9,12,14) -118.7342 -161.5541 -118.7342 calculate D2E/DX2 analyti! ! D65 D(9,10,20,16) -25.071 36.8626 -1.9768 calculate D2E/DX2 analyti! ! D66 D(19,15,16,2) -109.9762 -177.4546 -119.7338 calculate D2E/DX2 analyti! ! D67 D(19,15,16,17) -0.7706 0.0025 -0.7706 calculate D2E/DX2 analyti! ! D68 D(19,15,16,20) 119.6747 -179.9987 119.6747 calculate D2E/DX2 analyti! ! D69 D(22,15,16,2) 69.789 2.543 60.0314 calculate D2E/DX2 analyti! ! D70 D(22,15,16,17) 178.9947 -179.9999 178.9947 calculate D2E/DX2 analyti! ! D71 D(22,15,16,20) -60.5601 -0.0011 -60.5601 calculate D2E/DX2 analyti! ! D72 D(16,15,19,18) 1.352 0.0005 1.352 calculate D2E/DX2 analyti! ! D73 D(22,15,19,18) -178.4328 -179.9973 -178.4328 calculate D2E/DX2 analyti! ! D74 D(2,16,17,1) 10.8869 2.1272 -0.0174 calculate D2E/DX2 analyti! ! D75 D(2,16,17,18) 72.6201 178.3448 120.7316 calculate D2E/DX2 analyti! ! D76 D(2,16,17,21) -170.3543 -1.6537 -122.2428 calculate D2E/DX2 analyti! ! D77 D(15,16,17,1) -61.7568 -176.2218 -120.7726 calculate D2E/DX2 analyti! ! D78 D(15,16,17,18) -0.0236 -0.0042 -0.0236 calculate D2E/DX2 analyti! ! D79 D(15,16,17,21) 117.002 179.9973 117.002 calculate D2E/DX2 analyti! ! D80 D(20,16,17,1) -178.7871 3.7795 122.1972 calculate D2E/DX2 analyti! ! D81 D(20,16,17,18) -117.0538 179.9971 -117.0538 calculate D2E/DX2 analyti! ! D82 D(20,16,17,21) -0.0282 -0.0014 -0.0282 calculate D2E/DX2 analyti! ! D83 D(15,16,20,10) 133.9678 166.09 155.5621 calculate D2E/DX2 analyti! ! D84 D(17,16,20,10) -111.0887 -13.9114 -89.4944 calculate D2E/DX2 analyti! ! D85 D(1,17,18,19) 87.247 165.5583 119.7667 calculate D2E/DX2 analyti! ! D86 D(1,17,18,23) -92.4938 -14.4493 -59.9741 calculate D2E/DX2 analyti! ! D87 D(16,17,18,19) 0.8112 0.0046 0.8112 calculate D2E/DX2 analyti! ! D88 D(16,17,18,23) -178.9296 179.997 -178.9296 calculate D2E/DX2 analyti! ! D89 D(21,17,18,19) -119.6292 -179.9967 -119.6292 calculate D2E/DX2 analyti! ! D90 D(21,17,18,23) 60.6299 -0.0044 60.6299 calculate D2E/DX2 analyti! ! D91 D(17,18,19,15) -1.3683 -0.003 -1.3683 calculate D2E/DX2 analyti! ! D92 D(23,18,19,15) 178.3941 -179.996 178.3941 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 -1.061518 1.297157 0.096384 2 6 0 -1.061008 -1.297266 0.097583 3 6 0 -0.966911 -0.669088 1.470730 4 6 0 -0.967162 0.670200 1.470126 5 1 0 -1.035698 2.389024 0.129297 6 1 0 -1.034698 -2.389093 0.131527 7 1 0 -0.907352 -1.277472 2.368617 8 1 0 -0.907894 1.279387 2.367485 9 6 0 -2.359963 -0.779081 -0.583162 10 1 0 -2.419685 -1.172184 -1.605289 11 1 0 -3.226688 -1.168238 -0.040348 12 6 0 -2.360080 0.777753 -0.584268 13 1 0 -3.227167 1.167548 -0.042536 14 1 0 -2.419242 1.169393 -1.607006 15 6 0 0.961923 -0.944988 0.294967 16 6 0 0.516355 -0.925146 -1.159146 17 6 0 0.614658 0.554921 -1.570453 18 6 0 1.108090 1.264220 -0.318716 19 8 0 1.301541 0.340175 0.701734 20 1 0 1.192755 -1.572818 -1.728299 21 1 0 1.346011 0.729339 -2.367704 22 8 0 1.033212 -1.877934 1.042441 23 8 0 1.317693 2.431798 -0.154517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.594423 0.000000 3 C 2.400812 1.512942 0.000000 4 C 1.512992 2.400751 1.339288 0.000000 5 H 1.092668 3.686513 3.340093 2.181026 0.000000 6 H 3.686515 1.092671 2.180935 3.340012 4.778118 7 H 3.437372 2.276312 1.086223 2.145761 4.298165 8 H 2.276360 3.437301 2.145742 1.086220 2.501422 9 C 2.541359 1.555382 2.484183 2.873378 3.506874 10 H 3.292105 2.182068 3.438830 3.868123 4.195999 11 H 3.284026 2.173900 2.763892 3.281287 4.181307 12 C 1.555420 2.541301 2.873549 2.484416 2.204395 13 H 2.173967 3.284385 3.282067 2.764620 2.514770 14 H 2.182035 3.291630 3.868040 3.438964 2.533070 15 C 3.026708 2.062840 2.275728 2.776905 3.890189 16 C 3.000779 2.050833 3.030164 3.414532 3.879778 17 C 2.477666 3.003464 3.639829 3.429368 2.996124 18 C 2.209206 3.382233 3.353419 2.803477 2.462057 19 O 2.620365 2.937320 2.599200 2.417924 3.160404 20 H 4.080193 2.913627 3.964174 4.463888 4.910485 21 H 3.491467 3.997313 4.694548 4.481429 3.829113 22 O 3.919709 2.369744 2.375970 3.267629 4.829198 23 O 2.647831 4.430315 4.180471 3.311081 2.370829 6 7 8 9 10 6 H 0.000000 7 H 2.501298 0.000000 8 H 4.298062 2.556859 0.000000 9 C 2.204370 3.327382 3.879705 0.000000 10 H 2.532901 4.253254 4.907000 1.096741 0.000000 11 H 2.514925 3.345798 4.143107 1.094213 1.760770 12 C 3.506838 3.879935 3.327661 1.556834 2.201883 13 H 4.181736 4.144071 3.346601 2.198564 2.927212 14 H 4.195507 4.906989 4.253569 2.201890 2.341578 15 C 2.469544 2.811540 3.569228 3.439995 3.885597 16 C 2.492939 3.820496 4.396087 2.937056 2.980000 17 C 3.779461 4.603309 4.283734 3.406270 3.491610 18 C 4.259220 4.212358 3.358585 4.033906 4.476218 19 O 3.637589 3.205384 2.922063 4.038602 4.632182 20 H 3.014433 4.613285 5.415094 3.816171 3.636669 21 H 4.651725 5.615841 5.273012 4.381115 4.286903 22 O 2.316743 2.425920 3.936027 3.919655 4.408067 23 O 5.371830 5.007566 3.555529 4.900881 5.390865 11 12 13 14 15 11 H 0.000000 12 C 2.198577 0.000000 13 H 2.335787 1.094191 0.000000 14 H 2.927611 1.096757 1.760770 0.000000 15 C 4.207938 3.844034 4.703742 4.418188 0.000000 16 C 3.914227 3.391789 4.431720 3.633924 1.520977 17 C 4.479558 3.141859 4.179648 3.095716 2.418701 18 C 4.978417 3.512174 4.345120 3.756428 2.297514 19 O 4.830202 3.905476 4.663441 4.456693 1.390123 20 H 4.748088 4.410967 5.466911 4.536624 2.130976 21 H 5.470554 4.113162 5.149018 3.866451 3.168708 22 O 4.452286 4.605788 5.348174 5.312740 1.197575 23 O 5.798680 4.055437 4.718752 4.203341 3.425098 16 17 18 19 20 16 C 0.000000 17 C 1.539297 0.000000 18 C 2.418636 1.520996 0.000000 19 O 2.383365 2.383435 1.390180 0.000000 20 H 1.095870 2.210517 3.169050 3.094582 0.000000 21 H 2.210489 1.095859 2.130975 3.094329 2.394213 22 O 2.453962 3.594605 3.425125 2.260108 2.792051 23 O 3.594510 2.453936 1.197553 2.260159 4.304573 21 22 23 21 H 0.000000 22 O 4.304045 0.000000 23 O 2.792375 4.481900 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 -0.236131 -1.431129 -0.443304 2 6 0 -1.398123 0.769787 0.289348 3 6 0 -1.128604 0.666751 -1.195825 4 6 0 -0.528753 -0.469391 -1.574046 5 1 0 0.273769 -2.336282 -0.781864 6 1 0 -1.866205 1.717150 0.567435 7 1 0 -1.410725 1.462837 -1.878859 8 1 0 -0.265596 -0.706216 -2.600953 9 6 0 -2.276229 -0.444266 0.706742 10 1 0 -2.434277 -0.426120 1.791884 11 1 0 -3.260955 -0.349667 0.239122 12 6 0 -1.578758 -1.764993 0.267483 13 1 0 -2.214742 -2.331495 -0.419432 14 1 0 -1.384680 -2.412313 1.131303 15 6 0 0.548967 1.433811 0.136959 16 6 0 0.262160 0.806805 1.492679 17 6 0 1.041574 -0.520451 1.474237 18 6 0 1.711832 -0.547487 0.109154 19 8 0 1.399075 0.610940 -0.592864 20 1 0 0.614563 1.498773 2.265935 21 1 0 1.827185 -0.565438 2.236929 22 8 0 0.142382 2.467969 -0.309575 23 8 0 2.410299 -1.397391 -0.364069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1917605 1.0300531 0.8110755 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 481.3772310597 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) = 0.189230653761 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0040 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=2.74D-01 Max=5.74D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.57D-02 Max=4.07D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.36D-02 Max=2.39D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.35D-03 Max=5.06D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.07D-03 Max=1.79D-02 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.08D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.48D-05 Max=4.22D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=1.03D-05 Max=8.40D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 61 RMS=2.18D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 27 RMS=4.84D-07 Max=5.58D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=1.05D-07 Max=1.41D-06 NDo= 72 LinEq1: Iter= 11 NonCon= 2 RMS=1.81D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 12 NonCon= 0 RMS=3.33D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 107.48 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 -- -1.57122 -1.46293 -1.41014 -1.37746 -1.21068 Alpha occ. eigenvalues -- -1.18089 -1.13705 -0.96841 -0.89223 -0.86449 Alpha occ. eigenvalues -- -0.82916 -0.77590 -0.67585 -0.66740 -0.66264 Alpha occ. eigenvalues -- -0.64279 -0.62835 -0.59935 -0.57391 -0.56356 Alpha occ. eigenvalues -- -0.53958 -0.53019 -0.52745 -0.51602 -0.50386 Alpha occ. eigenvalues -- -0.48162 -0.46596 -0.45348 -0.43839 -0.42889 Alpha occ. eigenvalues -- -0.40942 -0.40063 -0.38033 -0.32341 Alpha virt. eigenvalues -- -0.07630 -0.02142 0.03300 0.03822 0.06575 Alpha virt. eigenvalues -- 0.07211 0.10597 0.10885 0.11168 0.11575 Alpha virt. eigenvalues -- 0.11799 0.12405 0.12706 0.13086 0.13675 Alpha virt. eigenvalues -- 0.14239 0.14691 0.15048 0.15690 0.15925 Alpha virt. eigenvalues -- 0.15944 0.16189 0.16359 0.17418 0.18320 Alpha virt. eigenvalues -- 0.21545 0.23704 0.24788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.039285 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.074610 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.115818 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.147209 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854532 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865556 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 0.827297 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832875 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149432 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898812 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.904184 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154330 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 0.897354 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894952 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.689592 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.177840 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.213844 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.701888 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 6.281653 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.824270 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.823226 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.316480 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.314962 Mulliken charges: 1 1 C -0.039285 2 C -0.074610 3 C -0.115818 4 C -0.147209 5 H 0.145468 6 H 0.134444 7 H 0.172703 8 H 0.167125 9 C -0.149432 10 H 0.101188 11 H 0.095816 12 C -0.154330 13 H 0.102646 14 H 0.105048 15 C 0.310408 16 C -0.177840 17 C -0.213844 18 C 0.298112 19 O -0.281653 20 H 0.175730 21 H 0.176774 22 O -0.316480 23 O -0.314962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106183 2 C 0.059833 3 C 0.056886 4 C 0.019916 9 C 0.047572 12 C 0.053364 15 C 0.310408 16 C -0.002110 17 C -0.037069 18 C 0.298112 19 O -0.281653 22 O -0.316480 23 O -0.314962 APT charges: 1 1 C 0.392134 2 C 0.003351 3 C -0.130420 4 C -0.308888 5 H 0.011875 6 H 0.067744 7 H 0.187156 8 H 0.161569 9 C -0.050319 10 H 0.045417 11 H 0.042771 12 C -0.168947 13 H 0.051721 14 H 0.052352 15 C 0.912094 16 C -0.181035 17 C -0.239629 18 C 0.937100 19 O -0.689326 20 H 0.148741 21 H 0.182466 22 O -0.681592 23 O -0.746362 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.404009 2 C 0.071095 3 C 0.056736 4 C -0.147319 9 C 0.037870 12 C -0.064874 15 C 0.912094 16 C -0.032294 17 C -0.057163 18 C 0.937100 19 O -0.689326 22 O -0.681592 23 O -0.746362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0685 Y= -1.2464 Z= 1.6323 Tot= 4.5575 N-N= 4.813772310597D+02 E-N=-8.649848224668D+02 KE=-4.720389367283D+01 Exact polarizability: 108.271 -10.484 104.586 23.067 9.969 109.586 Approx polarizability: 83.164 -20.773 94.320 23.059 8.065 106.531 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 -0.086008263 -0.015885245 0.031492387 2 6 -0.089623505 0.004168671 -0.019460538 3 6 -0.030439460 -0.013556373 -0.030101496 4 6 -0.005199188 0.031870103 -0.052298308 5 1 0.012904204 0.008258559 -0.010310825 6 1 0.004067476 -0.010524047 -0.004853211 7 1 0.002070928 -0.008399368 0.002853530 8 1 0.005009849 0.007948290 0.001667049 9 6 0.046300333 0.026717089 0.007424907 10 1 0.001514872 -0.002583575 -0.014004504 11 1 -0.011432704 -0.004357412 0.011071956 12 6 0.054016690 -0.027806720 0.004641754 13 1 -0.010972877 0.005298727 0.011950206 14 1 0.000974757 0.002817439 -0.014189275 15 6 0.057584100 0.048318020 -0.081563254 16 6 0.002521155 0.076339630 0.048096653 17 6 0.015216462 -0.059891496 0.094504258 18 6 -0.014102802 -0.069828481 -0.065064839 19 8 0.028397795 0.001977693 0.031512166 20 1 -0.027735287 -0.018439568 -0.012279781 21 1 -0.028008244 0.013319218 -0.022115632 22 8 0.048014136 -0.060626509 0.058891092 23 8 0.024929572 0.064865357 0.022135706 ------------------------------------------------------------------- Cartesian Forces: Max 0.094504258 RMS 0.036697985 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086845186 RMS 0.020710243 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 --- -0.03906 -0.02261 -0.01489 -0.00934 0.00155 Eigenvalues --- 0.00661 0.01040 0.01082 0.01518 0.01861 Eigenvalues --- 0.02128 0.02406 0.02805 0.02887 0.03310 Eigenvalues --- 0.03427 0.03532 0.03731 0.03782 0.04019 Eigenvalues --- 0.04236 0.04951 0.05122 0.05408 0.05923 Eigenvalues --- 0.06652 0.06748 0.07654 0.08176 0.09370 Eigenvalues --- 0.10004 0.10312 0.12196 0.13247 0.14017 Eigenvalues --- 0.15777 0.16538 0.18314 0.19058 0.23004 Eigenvalues --- 0.25274 0.27916 0.29352 0.29769 0.31115 Eigenvalues --- 0.32055 0.34556 0.35161 0.35736 0.35872 Eigenvalues --- 0.37056 0.37692 0.38202 0.38801 0.38996 Eigenvalues --- 0.39291 0.41484 0.42486 0.54768 0.68976 Eigenvalues --- 0.79233 1.29905 1.328231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D24 D21 A43 D18 1 0.44956 -0.27493 -0.26238 -0.25534 -0.24390 D89 D90 D79 A45 D83 1 -0.24238 -0.23913 0.18587 0.17497 -0.13068 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00655 -0.00655 -0.06538 -0.02261 2 R2 0.00025 -0.00025 0.00713 -0.03906 3 R3 0.00742 -0.00742 -0.00343 -0.01489 4 R4 -0.50706 0.50706 -0.00741 -0.00934 5 R5 0.00859 -0.00859 -0.00466 0.00155 6 R6 0.00025 -0.00025 0.00690 0.00661 7 R7 -0.01310 0.01310 0.00365 0.01040 8 R8 -0.39808 0.39808 0.00309 0.01082 9 R9 -0.00965 0.00965 0.00479 0.01518 10 R10 -0.00008 0.00008 0.00095 0.01861 11 R11 -0.00008 0.00008 0.00037 0.02128 12 R12 -0.00705 0.00705 -0.00946 0.02406 13 R13 -0.00049 0.00049 -0.00128 0.02805 14 R14 0.01869 -0.01869 0.00554 0.02887 15 R15 -0.37441 0.37441 -0.00883 0.03310 16 R16 -0.00011 0.00011 0.00203 0.03427 17 R17 -0.00036 0.00036 -0.00604 0.03532 18 R18 0.00615 -0.00615 0.00667 0.03731 19 R19 0.01094 -0.01094 -0.00574 0.03782 20 R20 -0.00001 0.00001 0.00158 0.04019 21 R21 -0.01521 0.01521 -0.00588 0.04236 22 R22 -0.01030 0.01030 0.01419 0.04951 23 R23 -0.00743 0.00743 -0.00214 0.05122 24 R24 0.00071 -0.00071 -0.00455 0.05408 25 R25 0.00310 -0.00310 -0.00469 0.05923 26 R26 -0.00001 0.00001 -0.01234 0.06652 27 A1 -0.01513 0.01513 -0.00864 0.06748 28 A2 -0.00095 0.00095 0.00569 0.07654 29 A3 -0.04347 0.04347 0.00575 0.08176 30 A4 -0.01260 0.01260 0.01529 0.09370 31 A5 0.01467 -0.01467 -0.00558 0.10004 32 A6 0.06558 -0.06558 -0.00033 0.10312 33 A7 -0.01179 0.01179 0.01848 0.12196 34 A8 -0.00057 0.00057 -0.00095 0.13247 35 A9 -0.04000 0.04000 0.00590 0.14017 36 A10 -0.00810 0.00810 -0.00816 0.15777 37 A11 0.02454 -0.02454 0.00940 0.16538 38 A12 0.03849 -0.03849 0.02221 0.18314 39 A13 -0.00818 0.00818 -0.00592 0.19058 40 A14 0.00294 -0.00294 0.00077 0.23004 41 A15 0.00525 -0.00525 -0.00030 0.25274 42 A16 -0.01009 0.01009 0.01327 0.27916 43 A17 0.00387 -0.00387 -0.01588 0.29352 44 A18 0.00621 -0.00621 -0.02172 0.29769 45 A19 -0.00677 0.00677 0.00711 0.31115 46 A20 -0.00616 0.00616 -0.01410 0.32055 47 A21 0.00083 -0.00083 0.03149 0.34556 48 A22 0.00738 -0.00738 0.00540 0.35161 49 A23 0.00700 -0.00700 -0.00104 0.35736 50 A24 -0.00251 0.00251 -0.00731 0.35872 51 A25 -0.02058 0.02058 -0.00428 0.37056 52 A26 -0.02525 0.02525 0.00926 0.37692 53 A27 0.01043 -0.01043 0.00389 0.38202 54 A28 0.00402 -0.00402 0.01987 0.38801 55 A29 -0.00401 0.00401 0.00414 0.38996 56 A30 0.01895 -0.01895 -0.00905 0.39291 57 A31 -0.00339 0.00339 -0.01187 0.41484 58 A32 0.00350 -0.00350 -0.00545 0.42486 59 A33 -0.00173 0.00173 -0.00784 0.54768 60 A34 -0.00178 0.00178 -0.02729 0.68976 61 A35 0.12759 -0.12759 0.07488 0.79233 62 A36 -0.00656 0.00656 0.02372 1.29905 63 A37 -0.03251 0.03251 0.06792 1.32823 64 A38 -0.01571 0.01571 0.000001000.00000 65 A39 -0.00933 0.00933 0.000001000.00000 66 A40 0.01572 -0.01572 0.000001000.00000 67 A41 0.05098 -0.05098 0.000001000.00000 68 A42 0.13585 -0.13585 0.000001000.00000 69 A43 -0.04796 0.04796 0.000001000.00000 70 A44 0.02665 -0.02665 0.000001000.00000 71 A45 0.00200 -0.00200 0.000001000.00000 72 A46 -0.04767 0.04767 0.000001000.00000 73 A47 -0.01681 0.01681 0.000001000.00000 74 A48 0.00843 -0.00843 0.000001000.00000 75 A49 0.00837 -0.00837 0.000001000.00000 76 A50 0.00224 -0.00224 0.000001000.00000 77 A51 0.10656 -0.10656 0.000001000.00000 78 D1 -0.00618 0.00618 0.000001000.00000 79 D2 -0.00268 0.00268 0.000001000.00000 80 D3 0.02073 -0.02073 0.000001000.00000 81 D4 0.02423 -0.02423 0.000001000.00000 82 D5 -0.03643 0.03643 0.000001000.00000 83 D6 -0.03293 0.03293 0.000001000.00000 84 D7 -0.03779 0.03779 0.000001000.00000 85 D8 -0.05185 0.05185 0.000001000.00000 86 D9 -0.04771 0.04771 0.000001000.00000 87 D10 -0.00960 0.00960 0.000001000.00000 88 D11 -0.02366 0.02366 0.000001000.00000 89 D12 -0.01952 0.01952 0.000001000.00000 90 D13 -0.05481 0.05481 0.000001000.00000 91 D14 -0.06888 0.06888 0.000001000.00000 92 D15 -0.06474 0.06474 0.000001000.00000 93 D16 0.06417 -0.06417 0.000001000.00000 94 D17 0.07093 -0.07093 0.000001000.00000 95 D18 -0.16972 0.16972 0.000001000.00000 96 D19 0.02226 -0.02226 0.000001000.00000 97 D20 0.02902 -0.02902 0.000001000.00000 98 D21 -0.21163 0.21163 0.000001000.00000 99 D22 0.04246 -0.04246 0.000001000.00000 100 D23 0.04922 -0.04922 0.000001000.00000 101 D24 -0.19143 0.19143 0.000001000.00000 102 D25 -0.00563 0.00563 0.000001000.00000 103 D26 -0.00259 0.00259 0.000001000.00000 104 D27 -0.02428 0.02428 0.000001000.00000 105 D28 -0.02124 0.02124 0.000001000.00000 106 D29 -0.00181 0.00181 0.000001000.00000 107 D30 0.00122 -0.00122 0.000001000.00000 108 D31 0.00680 -0.00680 0.000001000.00000 109 D32 0.00834 -0.00834 0.000001000.00000 110 D33 0.00192 -0.00192 0.000001000.00000 111 D34 -0.01390 0.01390 0.000001000.00000 112 D35 -0.01236 0.01236 0.000001000.00000 113 D36 -0.01878 0.01878 0.000001000.00000 114 D37 0.03176 -0.03176 0.000001000.00000 115 D38 0.03330 -0.03330 0.000001000.00000 116 D39 0.02688 -0.02688 0.000001000.00000 117 D40 0.05364 -0.05364 0.000001000.00000 118 D41 0.02158 -0.02158 0.000001000.00000 119 D42 0.16685 -0.16685 0.000001000.00000 120 D43 0.07191 -0.07191 0.000001000.00000 121 D44 0.03985 -0.03985 0.000001000.00000 122 D45 0.18512 -0.18512 0.000001000.00000 123 D46 0.05510 -0.05510 0.000001000.00000 124 D47 0.02304 -0.02304 0.000001000.00000 125 D48 0.16831 -0.16831 0.000001000.00000 126 D49 0.01288 -0.01288 0.000001000.00000 127 D50 0.00927 -0.00927 0.000001000.00000 128 D51 0.00976 -0.00976 0.000001000.00000 129 D52 0.00615 -0.00615 0.000001000.00000 130 D53 0.02322 -0.02322 0.000001000.00000 131 D54 0.02999 -0.02999 0.000001000.00000 132 D55 0.02430 -0.02430 0.000001000.00000 133 D56 0.02367 -0.02367 0.000001000.00000 134 D57 0.02961 -0.02961 0.000001000.00000 135 D58 0.02422 -0.02422 0.000001000.00000 136 D59 0.02708 -0.02708 0.000001000.00000 137 D60 0.03301 -0.03301 0.000001000.00000 138 D61 0.02763 -0.02763 0.000001000.00000 139 D62 0.01497 -0.01497 0.000001000.00000 140 D63 0.02090 -0.02090 0.000001000.00000 141 D64 0.01552 -0.01552 0.000001000.00000 142 D65 0.08540 -0.08540 0.000001000.00000 143 D66 -0.01745 0.01745 0.000001000.00000 144 D67 -0.00200 0.00200 0.000001000.00000 145 D68 0.00339 -0.00339 0.000001000.00000 146 D69 -0.02106 0.02106 0.000001000.00000 147 D70 -0.00561 0.00561 0.000001000.00000 148 D71 -0.00022 0.00022 0.000001000.00000 149 D72 0.00493 -0.00493 0.000001000.00000 150 D73 0.00824 -0.00824 0.000001000.00000 151 D74 -0.02021 0.02021 0.000001000.00000 152 D75 0.13173 -0.13173 0.000001000.00000 153 D76 0.09182 -0.09182 0.000001000.00000 154 D77 -0.15316 0.15316 0.000001000.00000 155 D78 -0.00122 0.00122 0.000001000.00000 156 D79 -0.04113 0.04113 0.000001000.00000 157 D80 -0.14039 0.14039 0.000001000.00000 158 D81 0.01155 -0.01155 0.000001000.00000 159 D82 -0.02836 0.02836 0.000001000.00000 160 D83 0.08812 -0.08812 0.000001000.00000 161 D84 0.07191 -0.07191 0.000001000.00000 162 D85 0.08859 -0.08859 0.000001000.00000 163 D86 0.09011 -0.09011 0.000001000.00000 164 D87 0.00404 -0.00404 0.000001000.00000 165 D88 0.00556 -0.00556 0.000001000.00000 166 D89 0.01099 -0.01099 0.000001000.00000 167 D90 0.01251 -0.01251 0.000001000.00000 168 D91 -0.00546 0.00546 0.000001000.00000 169 D92 -0.00684 0.00684 0.000001000.00000 RFO step: Lambda0=5.504623571D-02 Lambda=-4.67165695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.02214823 RMS(Int)= 0.00046877 Iteration 2 RMS(Cart)= 0.00050021 RMS(Int)= 0.00019699 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00019699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85914 -0.05295 0.00000 -0.04222 -0.04206 2.81708 R2 2.06484 0.00825 0.00000 0.00254 0.00254 2.06738 R3 2.93932 -0.03460 0.00000 -0.01936 -0.01931 2.92001 R4 4.68211 0.00779 0.00000 0.19108 0.19104 4.87315 R5 2.85905 -0.01842 0.00000 -0.03543 -0.03536 2.82368 R6 2.06485 0.01046 0.00000 0.00150 0.00150 2.06635 R7 2.93925 -0.03759 0.00000 -0.01434 -0.01432 2.92492 R8 3.87551 0.03876 0.00000 0.17581 0.17574 4.05125 R9 2.53089 0.03221 0.00000 0.01967 0.01993 2.55082 R10 2.05266 0.00718 0.00000 0.00345 0.00345 2.05612 R11 2.05266 0.00611 0.00000 0.00331 0.00331 2.05596 R12 2.07254 0.00866 0.00000 0.00631 0.00634 2.07888 R13 2.06776 0.01610 0.00000 0.00657 0.00657 2.07433 R14 2.94199 -0.02862 0.00000 -0.01337 -0.01331 2.92868 R15 6.87231 -0.00968 0.00000 0.04804 0.04800 6.92030 R16 2.06772 0.01650 0.00000 0.00662 0.00662 2.07434 R17 2.07257 0.01419 0.00000 0.00540 0.00540 2.07797 R18 2.87423 0.03073 0.00000 -0.00825 -0.00817 2.86606 R19 2.62695 0.00255 0.00000 -0.00109 -0.00134 2.62561 R20 2.26309 0.08685 0.00000 0.00625 0.00625 2.26934 R21 2.90885 -0.03646 0.00000 -0.05124 -0.05129 2.85756 R22 2.07089 0.00818 0.00000 0.00373 0.00373 2.07462 R23 2.87427 -0.01441 0.00000 -0.00990 -0.00982 2.86444 R24 2.07087 -0.00048 0.00000 -0.00028 -0.00028 2.07059 R25 2.62706 0.00675 0.00000 0.00694 0.00670 2.63376 R26 2.26305 0.07064 0.00000 0.00640 0.00640 2.26945 A1 1.96628 0.00647 0.00000 0.02405 0.02387 1.99015 A2 1.88706 -0.00018 0.00000 0.02211 0.02132 1.90837 A3 2.03141 0.00604 0.00000 -0.01709 -0.01688 2.01453 A4 1.94614 0.00145 0.00000 0.00615 0.00548 1.95162 A5 1.87930 -0.00515 0.00000 -0.00810 -0.00816 1.87114 A6 1.74200 -0.01044 0.00000 -0.03282 -0.03252 1.70948 A7 1.96621 0.00777 0.00000 0.01762 0.01734 1.98355 A8 1.88688 -0.00818 0.00000 0.01994 0.01932 1.90620 A9 2.01861 -0.00048 0.00000 -0.01122 -0.01095 2.00766 A10 1.94615 -0.00086 0.00000 0.01107 0.01055 1.95671 A11 1.75364 -0.00107 0.00000 -0.01788 -0.01784 1.73580 A12 1.88986 0.00342 0.00000 -0.02284 -0.02271 1.86716 A13 1.99850 0.00078 0.00000 0.00977 0.00960 2.00810 A14 2.11893 -0.00581 0.00000 -0.00050 -0.00043 2.11850 A15 2.16575 0.00503 0.00000 -0.00925 -0.00918 2.15658 A16 1.99852 -0.00621 0.00000 0.00723 0.00713 2.00566 A17 2.11894 -0.00249 0.00000 0.00233 0.00236 2.12129 A18 2.16572 0.00870 0.00000 -0.00953 -0.00950 2.15622 A19 1.91130 -0.00013 0.00000 0.00517 0.00529 1.91659 A20 1.90276 -0.00024 0.00000 -0.00275 -0.00268 1.90008 A21 1.91084 0.00074 0.00000 0.00611 0.00591 1.91675 A22 1.86682 -0.00210 0.00000 -0.00156 -0.00162 1.86520 A23 1.93667 0.00108 0.00000 -0.00510 -0.00499 1.93168 A24 1.93472 0.00058 0.00000 -0.00197 -0.00203 1.93269 A25 1.58772 0.00342 0.00000 0.02122 0.02125 1.60897 A26 1.91087 0.01411 0.00000 0.01420 0.01416 1.92503 A27 1.90283 -0.01041 0.00000 -0.00804 -0.00800 1.89483 A28 1.91119 0.00058 0.00000 0.00014 0.00013 1.91133 A29 1.93472 0.00087 0.00000 -0.00203 -0.00214 1.93258 A30 1.93666 -0.00971 0.00000 -0.00612 -0.00599 1.93067 A31 1.86683 0.00412 0.00000 0.00138 0.00136 1.86819 A32 1.91692 0.00846 0.00000 -0.00262 -0.00244 1.91448 A33 2.24506 0.02030 0.00000 0.00640 0.00632 2.25137 A34 2.12120 -0.02872 0.00000 -0.00379 -0.00388 2.11732 A35 1.19942 0.08120 0.00000 -0.02286 -0.02277 1.17664 A36 1.96852 -0.01424 0.00000 -0.00640 -0.00652 1.96201 A37 2.32643 -0.01362 0.00000 -0.01388 -0.01361 2.31282 A38 1.82275 -0.01313 0.00000 0.00939 0.00930 1.83205 A39 1.88389 -0.04790 0.00000 0.01269 0.01228 1.89617 A40 1.97151 0.02253 0.00000 0.01900 0.01880 1.99031 A41 1.63592 0.01382 0.00000 0.00296 0.00292 1.63885 A42 1.07710 0.05294 0.00000 -0.03617 -0.03607 1.04103 A43 2.67530 -0.02038 0.00000 -0.04395 -0.04364 2.63166 A44 1.82266 0.01707 0.00000 0.00632 0.00616 1.82882 A45 1.97148 0.00710 0.00000 0.04127 0.04096 2.01245 A46 1.88388 -0.04964 0.00000 0.01468 0.01385 1.89772 A47 1.91693 0.00714 0.00000 -0.00201 -0.00188 1.91506 A48 2.24501 0.01448 0.00000 0.01375 0.01363 2.25864 A49 2.12123 -0.02152 0.00000 -0.01168 -0.01180 2.10943 A50 1.94520 -0.01966 0.00000 -0.01139 -0.01159 1.93361 A51 0.80128 0.01278 0.00000 0.00058 0.00048 0.80175 D1 -3.11811 -0.00505 0.00000 0.00507 0.00530 -3.11281 D2 0.02586 -0.00184 0.00000 -0.00350 -0.00327 0.02259 D3 1.00639 -0.01111 0.00000 -0.03485 -0.03511 0.97128 D4 -2.13283 -0.00790 0.00000 -0.04341 -0.04368 -2.17651 D5 -0.93536 -0.00131 0.00000 0.00062 0.00052 -0.93483 D6 2.20861 0.00190 0.00000 -0.00795 -0.00805 2.20057 D7 -0.95329 -0.00279 0.00000 0.03386 0.03424 -0.91905 D8 1.16598 0.00053 0.00000 0.03514 0.03533 1.20131 D9 -3.08022 -0.00013 0.00000 0.03230 0.03250 -3.04772 D10 -3.12408 -0.01181 0.00000 -0.01616 -0.01599 -3.14006 D11 -1.00481 -0.00849 0.00000 -0.01488 -0.01490 -1.01971 D12 1.03218 -0.00915 0.00000 -0.01772 -0.01773 1.01445 D13 1.17754 -0.00121 0.00000 0.00739 0.00753 1.18507 D14 -2.98638 0.00210 0.00000 0.00867 0.00862 -2.97776 D15 -0.94939 0.00144 0.00000 0.00582 0.00579 -0.94360 D16 0.73017 -0.00436 0.00000 -0.01032 -0.01030 0.71987 D17 -1.09177 -0.01259 0.00000 -0.01848 -0.01854 -1.11031 D18 -2.36704 -0.03030 0.00000 -0.02562 -0.02539 -2.39243 D19 2.95642 0.00470 0.00000 0.00203 0.00194 2.95836 D20 1.13448 -0.00353 0.00000 -0.00612 -0.00630 1.12819 D21 -0.14079 -0.02124 0.00000 -0.01327 -0.01314 -0.15394 D22 -1.29416 -0.00012 0.00000 -0.00851 -0.00860 -1.30276 D23 -3.11610 -0.00835 0.00000 -0.01667 -0.01684 -3.13294 D24 1.89181 -0.02606 0.00000 -0.02381 -0.02369 1.86812 D25 3.11803 -0.00010 0.00000 -0.00604 -0.00611 3.11192 D26 -0.02585 0.00321 0.00000 0.00022 0.00009 -0.02576 D27 -1.00663 -0.00186 0.00000 0.03424 0.03450 -0.97213 D28 2.13267 0.00144 0.00000 0.04051 0.04071 2.17338 D29 1.11480 -0.00399 0.00000 0.01217 0.01220 1.12701 D30 -2.02908 -0.00069 0.00000 0.01843 0.01841 -2.01067 D31 3.08107 0.00157 0.00000 -0.02769 -0.02785 3.05322 D32 -1.16512 -0.00117 0.00000 -0.02821 -0.02835 -1.19347 D33 0.95408 -0.00015 0.00000 -0.02856 -0.02886 0.92522 D34 -1.03154 0.00509 0.00000 0.01594 0.01605 -1.01549 D35 1.00546 0.00236 0.00000 0.01542 0.01555 1.02101 D36 3.12466 0.00337 0.00000 0.01507 0.01504 3.13970 D37 0.88191 0.00524 0.00000 -0.01200 -0.01201 0.86990 D38 2.91891 0.00250 0.00000 -0.01253 -0.01251 2.90640 D39 -1.24507 0.00352 0.00000 -0.01287 -0.01302 -1.25809 D40 0.53315 0.01510 0.00000 -0.00467 -0.00443 0.52872 D41 -1.16455 -0.00516 0.00000 -0.00897 -0.00895 -1.17350 D42 2.19126 0.02587 0.00000 -0.00337 -0.00326 2.18800 D43 -1.58847 0.00657 0.00000 -0.00835 -0.00816 -1.59663 D44 2.99701 -0.01369 0.00000 -0.01264 -0.01268 2.98433 D45 0.06964 0.01735 0.00000 -0.00704 -0.00699 0.06265 D46 2.65298 0.00675 0.00000 -0.00384 -0.00379 2.64919 D47 0.95528 -0.01351 0.00000 -0.00813 -0.00831 0.94697 D48 -1.97209 0.01752 0.00000 -0.00253 -0.00262 -1.97472 D49 0.00002 0.00537 0.00000 -0.00190 -0.00195 -0.00193 D50 3.13916 0.00205 0.00000 0.00695 0.00683 -3.13719 D51 -3.13922 0.00199 0.00000 -0.00837 -0.00832 3.13565 D52 -0.00007 -0.00134 0.00000 0.00048 0.00046 0.00039 D53 -0.42882 -0.00315 0.00000 -0.01131 -0.01111 -0.43993 D54 -2.48838 -0.00161 0.00000 -0.00992 -0.00984 -2.49822 D55 1.68259 -0.00162 0.00000 -0.00355 -0.00346 1.67913 D56 -0.00049 -0.00518 0.00000 -0.00559 -0.00555 -0.00604 D57 -2.10040 -0.00194 0.00000 -0.00352 -0.00342 -2.10382 D58 2.11107 -0.00139 0.00000 0.00001 0.00009 2.11117 D59 -2.11217 -0.00619 0.00000 -0.01280 -0.01284 -2.12501 D60 2.07110 -0.00295 0.00000 -0.01072 -0.01071 2.06039 D61 -0.00061 -0.00240 0.00000 -0.00720 -0.00720 -0.00780 D62 2.09932 -0.00463 0.00000 -0.00630 -0.00634 2.09298 D63 -0.00060 -0.00139 0.00000 -0.00422 -0.00421 -0.00481 D64 -2.07230 -0.00084 0.00000 -0.00069 -0.00070 -2.07300 D65 -0.43757 -0.00806 0.00000 -0.03064 -0.03052 -0.46809 D66 -1.91945 0.01034 0.00000 0.01528 0.01555 -1.90390 D67 -0.01345 0.01029 0.00000 0.00220 0.00215 -0.01130 D68 2.08872 0.00608 0.00000 0.03537 0.03549 2.12420 D69 1.21805 0.02057 0.00000 0.01384 0.01404 1.23209 D70 3.12405 0.02052 0.00000 0.00076 0.00064 3.12469 D71 -1.05697 0.01631 0.00000 0.03393 0.03398 -1.02299 D72 0.02360 -0.00109 0.00000 0.00773 0.00781 0.03141 D73 -3.11424 -0.01059 0.00000 0.00902 0.00916 -3.10508 D74 0.19001 0.00995 0.00000 0.00420 0.00407 0.19408 D75 1.26746 0.06718 0.00000 -0.03287 -0.03296 1.23450 D76 -2.97324 0.02166 0.00000 0.00939 0.00992 -2.96333 D77 -1.07786 -0.07214 0.00000 0.02670 0.02658 -1.05128 D78 -0.00041 -0.01492 0.00000 -0.01036 -0.01045 -0.01086 D79 2.04207 -0.06043 0.00000 0.03190 0.03243 2.07450 D80 -3.12042 -0.01818 0.00000 -0.00379 -0.00407 -3.12449 D81 -2.04297 0.03905 0.00000 -0.04085 -0.04110 -2.08407 D82 -0.00049 -0.00647 0.00000 0.00140 0.00178 0.00129 D83 2.33818 0.04199 0.00000 -0.03424 -0.03453 2.30365 D84 -1.93886 0.00888 0.00000 -0.00442 -0.00430 -1.94317 D85 1.52275 0.03757 0.00000 0.00506 0.00487 1.52762 D86 -1.61432 0.01175 0.00000 -0.01153 -0.01174 -1.62606 D87 0.01416 0.01542 0.00000 0.01564 0.01578 0.02994 D88 -3.12291 -0.01040 0.00000 -0.00096 -0.00084 -3.12375 D89 -2.08792 0.02245 0.00000 -0.04270 -0.04284 -2.13076 D90 1.05819 -0.00336 0.00000 -0.05930 -0.05945 0.99874 D91 -0.02388 -0.00918 0.00000 -0.01489 -0.01492 -0.03880 D92 3.11356 0.01458 0.00000 0.00039 0.00011 3.11367 Item Value Threshold Converged? Maximum Force 0.086845 0.000450 NO RMS Force 0.020710 0.000300 NO Maximum Displacement 0.085802 0.001800 NO RMS Displacement 0.022242 0.001200 NO Predicted change in Energy=-1.239943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089120 1.308216 0.138625 2 6 0 -1.090132 -1.302430 0.130299 3 6 0 -0.979626 -0.673131 1.481037 4 6 0 -0.980519 0.676698 1.484611 5 1 0 -1.059838 2.401697 0.155956 6 1 0 -1.057611 -2.395206 0.151532 7 1 0 -0.901311 -1.276999 2.382737 8 1 0 -0.902632 1.275516 2.389613 9 6 0 -2.360198 -0.771006 -0.576958 10 1 0 -2.403386 -1.157681 -1.605951 11 1 0 -3.245140 -1.156630 -0.054378 12 6 0 -2.353512 0.778771 -0.574574 13 1 0 -3.237647 1.170315 -0.055024 14 1 0 -2.385324 1.167727 -1.602606 15 6 0 0.971519 -0.945901 0.276690 16 6 0 0.561759 -0.926444 -1.183433 17 6 0 0.652111 0.525781 -1.595134 18 6 0 1.093313 1.256236 -0.342371 19 8 0 1.287492 0.341958 0.691485 20 1 0 1.230117 -1.592684 -1.744399 21 1 0 1.365887 0.741430 -2.398004 22 8 0 1.035505 -1.877952 1.031211 23 8 0 1.285464 2.429326 -0.171517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.610659 0.000000 3 C 2.395787 1.494230 0.000000 4 C 1.490734 2.400651 1.349834 0.000000 5 H 1.094011 3.704340 3.349155 2.178815 0.000000 6 H 3.703578 1.093466 2.176972 3.349573 4.796905 7 H 3.428505 2.260482 1.088050 2.151706 4.303079 8 H 2.258937 3.432996 2.151433 1.087970 2.506436 9 C 2.539854 1.547802 2.480101 2.872182 3.506300 10 H 3.294159 2.181776 3.433856 3.865368 4.192685 11 H 3.280417 2.167815 2.779176 3.295161 4.181085 12 C 1.545202 2.534634 2.867248 2.477048 2.200262 13 H 2.161639 3.280341 3.294910 2.776466 2.510711 14 H 2.175262 3.283619 3.856630 3.427170 2.524308 15 C 3.057178 2.097367 2.309074 2.811112 3.917575 16 C 3.076840 2.143828 3.088597 3.473779 3.937012 17 C 2.578761 3.058576 3.682768 3.488994 3.084825 18 C 2.235414 3.396708 3.368138 2.823917 2.489271 19 O 2.624422 2.944833 2.606458 2.425896 3.168481 20 H 4.164116 2.997048 4.016463 4.523661 4.980996 21 H 3.575303 4.074519 4.748618 4.537015 3.894013 22 O 3.932226 2.379328 2.390541 3.285751 4.844783 23 O 2.644188 4.434023 4.181723 3.308949 2.368215 6 7 8 9 10 6 H 0.000000 7 H 2.500618 0.000000 8 H 4.302002 2.552525 0.000000 9 C 2.205778 3.338290 3.887582 0.000000 10 H 2.536005 4.263812 4.912966 1.100095 0.000000 11 H 2.522252 3.383423 4.168425 1.097688 1.765200 12 C 3.504385 3.883396 3.337396 1.549793 2.194555 13 H 4.184276 4.170191 3.382250 2.193412 2.919063 14 H 4.187399 4.905297 4.260024 2.193460 2.325481 15 C 2.496701 2.837702 3.593268 3.443783 3.870293 16 C 2.561592 3.870533 4.445192 2.988278 3.004010 17 C 3.808695 4.635363 4.342527 3.433998 3.488585 18 C 4.266550 4.221614 3.383476 4.011419 4.432893 19 O 3.644602 3.205030 2.924349 4.019114 4.598881 20 H 3.077710 4.655738 5.464911 3.863733 3.662068 21 H 4.712957 5.663014 5.324726 4.414451 4.294344 22 O 2.328631 2.437010 3.942840 3.916929 4.393106 23 O 5.373125 5.004303 3.560679 4.867994 5.341520 11 12 13 14 15 11 H 0.000000 12 C 2.193486 0.000000 13 H 2.326957 1.097695 0.000000 14 H 2.922144 1.099613 1.766769 0.000000 15 C 4.234882 3.841220 4.722868 4.389483 0.000000 16 C 3.977466 3.431803 4.483882 3.639582 1.516654 17 C 4.515861 3.184229 4.232916 3.104538 2.402414 18 C 4.972629 3.487477 4.341333 3.700938 2.290737 19 O 4.831856 3.879512 4.660508 4.408437 1.389415 20 H 4.803566 4.453615 5.518068 4.550976 2.137756 21 H 5.509699 4.142489 5.183244 3.858233 3.186942 22 O 4.474677 4.595884 5.360193 5.283485 1.200881 23 O 5.779202 4.016085 4.696511 4.136947 3.419299 16 17 18 19 20 16 C 0.000000 17 C 1.512158 0.000000 18 C 2.398756 1.515796 0.000000 19 O 2.377151 2.380362 1.393724 0.000000 20 H 1.097844 2.200970 3.178167 3.111216 0.000000 21 H 2.214409 1.095710 2.136574 3.116193 2.427699 22 O 2.456511 3.580867 3.422456 2.259848 2.797010 23 O 3.578955 2.459940 1.200939 2.258734 4.318980 21 22 23 21 H 0.000000 22 O 4.327797 0.000000 23 O 2.795122 4.479027 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 -0.284993 -1.445946 -0.455642 2 6 0 -1.409029 0.792427 0.280406 3 6 0 -1.164712 0.658823 -1.187647 4 6 0 -0.584734 -0.499339 -1.567567 5 1 0 0.210434 -2.367157 -0.776239 6 1 0 -1.852259 1.750396 0.565908 7 1 0 -1.438359 1.450620 -1.881931 8 1 0 -0.341308 -0.739262 -2.600455 9 6 0 -2.254596 -0.408983 0.767562 10 1 0 -2.363994 -0.368797 1.861466 11 1 0 -3.263757 -0.328039 0.343344 12 6 0 -1.581625 -1.735771 0.333279 13 1 0 -2.255202 -2.322411 -0.304750 14 1 0 -1.346983 -2.356151 1.210331 15 6 0 0.581709 1.430539 0.110925 16 6 0 0.358215 0.846828 1.492797 17 6 0 1.102870 -0.469250 1.485983 18 6 0 1.696750 -0.570438 0.095046 19 8 0 1.381178 0.573733 -0.635538 20 1 0 0.723673 1.563536 2.239812 21 1 0 1.911295 -0.553753 2.220755 22 8 0 0.167621 2.458744 -0.351071 23 8 0 2.358368 -1.447766 -0.389527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1802006 1.0250890 0.8110529 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 480.6116706879 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= 0.999851 0.009544 -0.012762 0.006691 Ang= 1.98 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) = 0.176382611028 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0037 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=2.81D-01 Max=5.80D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.89D-02 Max=6.45D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.59D-02 Max=2.15D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.28D-03 Max=5.74D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.17D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.81D-04 Max=2.93D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.71D-05 Max=7.66D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=1.78D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 8 NonCon= 68 RMS=4.59D-06 Max=5.93D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 44 RMS=1.20D-06 Max=8.48D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 5 RMS=2.08D-07 Max=1.42D-06 NDo= 72 LinEq1: Iter= 11 NonCon= 3 RMS=3.32D-08 Max=2.83D-07 NDo= 72 LinEq1: Iter= 12 NonCon= 0 RMS=6.15D-09 Max=4.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 111.89 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 -0.084566468 -0.013982446 0.044071631 2 6 -0.094232639 0.004683201 0.001275988 3 6 -0.029531789 -0.018710994 -0.033836837 4 6 -0.007432862 0.036128599 -0.052509510 5 1 0.012981089 0.006833612 -0.009386889 6 1 0.005876538 -0.008602363 -0.005798468 7 1 0.004548586 -0.007138769 0.002632605 8 1 0.006982627 0.006618201 0.001680667 9 6 0.044786202 0.022623967 0.005441211 10 1 0.001797056 -0.002564402 -0.011972492 11 1 -0.010056773 -0.004154566 0.009777139 12 6 0.049848320 -0.023667625 0.002159335 13 1 -0.010075211 0.004910699 0.010237969 14 1 0.000904485 0.002876934 -0.012683397 15 6 0.043190148 0.038725430 -0.073498994 16 6 0.019766308 0.082073211 0.031161719 17 6 0.024197926 -0.065540428 0.083915027 18 6 -0.017336215 -0.058254749 -0.058789620 19 8 0.026236360 0.002629908 0.027249620 20 1 -0.029243542 -0.017691200 -0.012020200 21 1 -0.028185917 0.010605217 -0.021198129 22 8 0.046852916 -0.055324849 0.052861332 23 8 0.022692858 0.056923412 0.019230292 ------------------------------------------------------------------- Cartesian Forces: Max 0.094232639 RMS 0.034866568 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078649336 RMS 0.019055076 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 --- -0.04588 -0.03465 -0.01480 -0.00535 0.00152 Eigenvalues --- 0.00698 0.00952 0.01095 0.01477 0.01816 Eigenvalues --- 0.02093 0.02298 0.02694 0.02915 0.03236 Eigenvalues --- 0.03253 0.03448 0.03598 0.03754 0.03931 Eigenvalues --- 0.04065 0.04745 0.05022 0.05254 0.05827 Eigenvalues --- 0.06625 0.06878 0.07627 0.07889 0.09163 Eigenvalues --- 0.10010 0.10410 0.11891 0.13160 0.13957 Eigenvalues --- 0.15672 0.16653 0.18118 0.19149 0.24013 Eigenvalues --- 0.26454 0.29292 0.30069 0.30958 0.31612 Eigenvalues --- 0.32047 0.34569 0.35198 0.35273 0.36035 Eigenvalues --- 0.37006 0.37440 0.38010 0.38660 0.39038 Eigenvalues --- 0.39224 0.41293 0.42190 0.55115 0.66777 Eigenvalues --- 0.76806 1.27769 1.303961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D24 D21 A43 D18 1 0.44990 -0.24008 -0.22339 -0.20525 -0.19876 D90 D89 D79 R21 D48 1 -0.19777 -0.18854 0.18194 -0.15803 0.13196 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01451 -0.01451 -0.04187 -0.03465 2 R2 -0.00018 0.00018 0.01709 -0.04588 3 R3 0.00961 -0.00961 -0.00393 -0.01480 4 R4 -0.52728 0.52728 0.00877 -0.00535 5 R5 0.01267 -0.01267 -0.00596 0.00152 6 R6 0.00000 0.00000 0.00633 0.00698 7 R7 -0.00857 0.00857 0.00466 0.00952 8 R8 -0.42665 0.42665 0.00268 0.01095 9 R9 -0.01627 0.01627 0.00453 0.01477 10 R10 -0.00069 0.00069 -0.00248 0.01816 11 R11 -0.00066 0.00066 0.00238 0.02093 12 R12 -0.00986 0.00986 -0.00990 0.02298 13 R13 -0.00167 0.00167 0.00105 0.02694 14 R14 0.02172 -0.02172 0.00588 0.02915 15 R15 -0.35694 0.35694 -0.00792 0.03236 16 R16 -0.00128 0.00128 0.00292 0.03253 17 R17 -0.00132 0.00132 -0.00511 0.03448 18 R18 0.00761 -0.00761 0.00668 0.03598 19 R19 0.01155 -0.01155 -0.00146 0.03754 20 R20 -0.00110 0.00110 -0.00232 0.03931 21 R21 -0.00508 0.00508 -0.00561 0.04065 22 R22 -0.00922 0.00922 0.01364 0.04745 23 R23 -0.00593 0.00593 -0.00511 0.05022 24 R24 0.00080 -0.00080 0.00168 0.05254 25 R25 0.00208 -0.00208 0.00584 0.05827 26 R26 -0.00113 0.00113 0.01403 0.06625 27 A1 -0.02077 0.02077 -0.00079 0.06878 28 A2 -0.00376 0.00376 -0.00412 0.07627 29 A3 -0.04089 0.04089 0.00484 0.07889 30 A4 -0.01298 0.01298 0.01535 0.09163 31 A5 0.01615 -0.01615 0.00186 0.10010 32 A6 0.07456 -0.07456 0.00116 0.10410 33 A7 -0.01548 0.01548 0.01445 0.11891 34 A8 -0.00452 0.00452 0.00157 0.13160 35 A9 -0.03622 0.03622 0.00394 0.13957 36 A10 -0.00954 0.00954 0.00807 0.15672 37 A11 0.02491 -0.02491 0.01283 0.16653 38 A12 0.04556 -0.04556 0.02124 0.18118 39 A13 -0.01130 0.01130 -0.00835 0.19149 40 A14 0.00364 -0.00364 0.00143 0.24013 41 A15 0.00765 -0.00765 0.00428 0.26454 42 A16 -0.01024 0.01024 0.01720 0.29292 43 A17 0.00290 -0.00290 -0.02778 0.30069 44 A18 0.00737 -0.00737 -0.01535 0.30958 45 A19 -0.00748 0.00748 0.00377 0.31612 46 A20 -0.00673 0.00673 -0.01401 0.32047 47 A21 0.00109 -0.00109 -0.01439 0.34569 48 A22 0.00824 -0.00824 0.01830 0.35198 49 A23 0.00648 -0.00648 0.00427 0.35273 50 A24 -0.00178 0.00178 -0.00650 0.36035 51 A25 -0.02685 0.02685 -0.00586 0.37006 52 A26 -0.03092 0.03092 0.00682 0.37440 53 A27 0.01287 -0.01287 0.00310 0.38010 54 A28 0.00484 -0.00484 0.00771 0.38660 55 A29 -0.00336 0.00336 0.01678 0.39038 56 A30 0.02156 -0.02156 -0.00691 0.39224 57 A31 -0.00406 0.00406 -0.01332 0.41293 58 A32 0.00391 -0.00391 -0.00037 0.42190 59 A33 -0.00282 0.00282 -0.00613 0.55115 60 A34 -0.00111 0.00111 -0.02692 0.66777 61 A35 0.12526 -0.12526 0.06793 0.76806 62 A36 -0.00547 0.00547 0.02058 1.27769 63 A37 -0.02829 0.02829 0.06138 1.30396 64 A38 -0.01806 0.01806 0.000001000.00000 65 A39 -0.01071 0.01071 0.000001000.00000 66 A40 0.01152 -0.01152 0.000001000.00000 67 A41 0.04717 -0.04717 0.000001000.00000 68 A42 0.13538 -0.13538 0.000001000.00000 69 A43 -0.03511 0.03511 0.000001000.00000 70 A44 0.02626 -0.02626 0.000001000.00000 71 A45 -0.00871 0.00871 0.000001000.00000 72 A46 -0.04010 0.04010 0.000001000.00000 73 A47 -0.01681 0.01681 0.000001000.00000 74 A48 0.00618 -0.00618 0.000001000.00000 75 A49 0.01068 -0.01068 0.000001000.00000 76 A50 0.00460 -0.00460 0.000001000.00000 77 A51 0.09954 -0.09954 0.000001000.00000 78 D1 -0.00568 0.00568 0.000001000.00000 79 D2 -0.00121 0.00121 0.000001000.00000 80 D3 0.03038 -0.03038 0.000001000.00000 81 D4 0.03485 -0.03485 0.000001000.00000 82 D5 -0.03706 0.03706 0.000001000.00000 83 D6 -0.03259 0.03259 0.000001000.00000 84 D7 -0.04619 0.04619 0.000001000.00000 85 D8 -0.06129 0.06129 0.000001000.00000 86 D9 -0.05622 0.05622 0.000001000.00000 87 D10 -0.00640 0.00640 0.000001000.00000 88 D11 -0.02151 0.02151 0.000001000.00000 89 D12 -0.01644 0.01644 0.000001000.00000 90 D13 -0.05693 0.05693 0.000001000.00000 91 D14 -0.07204 0.07204 0.000001000.00000 92 D15 -0.06696 0.06696 0.000001000.00000 93 D16 0.06603 -0.06603 0.000001000.00000 94 D17 0.07474 -0.07474 0.000001000.00000 95 D18 -0.14736 0.14736 0.000001000.00000 96 D19 0.02030 -0.02030 0.000001000.00000 97 D20 0.02901 -0.02901 0.000001000.00000 98 D21 -0.19310 0.19310 0.000001000.00000 99 D22 0.04178 -0.04178 0.000001000.00000 100 D23 0.05048 -0.05048 0.000001000.00000 101 D24 -0.17162 0.17162 0.000001000.00000 102 D25 -0.00430 0.00430 0.000001000.00000 103 D26 -0.00199 0.00199 0.000001000.00000 104 D27 -0.03212 0.03212 0.000001000.00000 105 D28 -0.02980 0.02980 0.000001000.00000 106 D29 -0.00100 0.00100 0.000001000.00000 107 D30 0.00131 -0.00131 0.000001000.00000 108 D31 0.01304 -0.01304 0.000001000.00000 109 D32 0.01487 -0.01487 0.000001000.00000 110 D33 0.00912 -0.00912 0.000001000.00000 111 D34 -0.01776 0.01776 0.000001000.00000 112 D35 -0.01594 0.01594 0.000001000.00000 113 D36 -0.02169 0.02169 0.000001000.00000 114 D37 0.03106 -0.03106 0.000001000.00000 115 D38 0.03289 -0.03289 0.000001000.00000 116 D39 0.02714 -0.02714 0.000001000.00000 117 D40 0.04771 -0.04771 0.000001000.00000 118 D41 0.02110 -0.02110 0.000001000.00000 119 D42 0.15292 -0.15292 0.000001000.00000 120 D43 0.06770 -0.06770 0.000001000.00000 121 D44 0.04108 -0.04108 0.000001000.00000 122 D45 0.17290 -0.17290 0.000001000.00000 123 D46 0.05208 -0.05208 0.000001000.00000 124 D47 0.02547 -0.02547 0.000001000.00000 125 D48 0.15728 -0.15728 0.000001000.00000 126 D49 0.01426 -0.01426 0.000001000.00000 127 D50 0.00970 -0.00970 0.000001000.00000 128 D51 0.01187 -0.01187 0.000001000.00000 129 D52 0.00732 -0.00732 0.000001000.00000 130 D53 0.02785 -0.02785 0.000001000.00000 131 D54 0.03516 -0.03516 0.000001000.00000 132 D55 0.02849 -0.02849 0.000001000.00000 133 D56 0.02572 -0.02572 0.000001000.00000 134 D57 0.03201 -0.03201 0.000001000.00000 135 D58 0.02550 -0.02550 0.000001000.00000 136 D59 0.03014 -0.03014 0.000001000.00000 137 D60 0.03643 -0.03643 0.000001000.00000 138 D61 0.02991 -0.02991 0.000001000.00000 139 D62 0.01692 -0.01692 0.000001000.00000 140 D63 0.02321 -0.02321 0.000001000.00000 141 D64 0.01670 -0.01670 0.000001000.00000 142 D65 0.08660 -0.08660 0.000001000.00000 143 D66 -0.02025 0.02025 0.000001000.00000 144 D67 -0.00199 0.00199 0.000001000.00000 145 D68 -0.00433 0.00433 0.000001000.00000 146 D69 -0.02295 0.02295 0.000001000.00000 147 D70 -0.00468 0.00468 0.000001000.00000 148 D71 -0.00702 0.00702 0.000001000.00000 149 D72 0.00291 -0.00291 0.000001000.00000 150 D73 0.00537 -0.00537 0.000001000.00000 151 D74 -0.02084 0.02084 0.000001000.00000 152 D75 0.13011 -0.13011 0.000001000.00000 153 D76 0.09341 -0.09341 0.000001000.00000 154 D77 -0.15050 0.15050 0.000001000.00000 155 D78 0.00045 -0.00045 0.000001000.00000 156 D79 -0.03625 0.03625 0.000001000.00000 157 D80 -0.13187 0.13187 0.000001000.00000 158 D81 0.01908 -0.01908 0.000001000.00000 159 D82 -0.01762 0.01762 0.000001000.00000 160 D83 0.09364 -0.09364 0.000001000.00000 161 D84 0.07085 -0.07085 0.000001000.00000 162 D85 0.08329 -0.08329 0.000001000.00000 163 D86 0.08761 -0.08761 0.000001000.00000 164 D87 0.00103 -0.00103 0.000001000.00000 165 D88 0.00535 -0.00535 0.000001000.00000 166 D89 0.01786 -0.01786 0.000001000.00000 167 D90 0.02217 -0.02217 0.000001000.00000 168 D91 -0.00207 0.00207 0.000001000.00000 169 D92 -0.00594 0.00594 0.000001000.00000 RFO step: Lambda0=2.798556364D-02 Lambda=-5.82396433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.291 Iteration 1 RMS(Cart)= 0.02255611 RMS(Int)= 0.00045367 Iteration 2 RMS(Cart)= 0.00055004 RMS(Int)= 0.00022823 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00022823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81708 -0.05347 0.00000 -0.05741 -0.05736 2.75972 R2 2.06738 0.00703 0.00000 0.00287 0.00287 2.07025 R3 2.92001 -0.03097 0.00000 -0.01721 -0.01699 2.90302 R4 4.87315 0.01589 0.00000 0.18602 0.18594 5.05909 R5 2.82368 -0.02250 0.00000 -0.05217 -0.05198 2.77171 R6 2.06635 0.00866 0.00000 0.00216 0.00216 2.06851 R7 2.92492 -0.03624 0.00000 -0.01614 -0.01616 2.90876 R8 4.05125 0.04630 0.00000 0.17321 0.17318 4.22443 R9 2.55082 0.03432 0.00000 0.03361 0.03389 2.58471 R10 2.05612 0.00647 0.00000 0.00349 0.00349 2.05961 R11 2.05596 0.00554 0.00000 0.00320 0.00320 2.05916 R12 2.07888 0.00730 0.00000 0.00660 0.00663 2.08551 R13 2.07433 0.01422 0.00000 0.00659 0.00659 2.08092 R14 2.92868 -0.02481 0.00000 -0.01163 -0.01147 2.91721 R15 6.92030 -0.00855 0.00000 -0.01792 -0.01805 6.90226 R16 2.07434 0.01471 0.00000 0.00631 0.00631 2.08065 R17 2.07797 0.01285 0.00000 0.00490 0.00490 2.08287 R18 2.86606 0.02332 0.00000 -0.00607 -0.00595 2.86011 R19 2.62561 0.00379 0.00000 0.00035 0.00010 2.62571 R20 2.26934 0.07865 0.00000 0.00531 0.00531 2.27464 R21 2.85756 -0.04197 0.00000 -0.06705 -0.06711 2.79046 R22 2.07462 0.00621 0.00000 0.00157 0.00160 2.07622 R23 2.86444 -0.01540 0.00000 -0.00413 -0.00407 2.86037 R24 2.07059 -0.00074 0.00000 0.00143 0.00143 2.07202 R25 2.63376 0.00657 0.00000 0.00668 0.00639 2.64015 R26 2.26945 0.06197 0.00000 0.00426 0.00426 2.27370 A1 1.99015 0.00628 0.00000 0.01890 0.01871 2.00886 A2 1.90837 0.00174 0.00000 0.02705 0.02611 1.93448 A3 2.01453 0.00396 0.00000 -0.01681 -0.01646 1.99807 A4 1.95162 0.00063 0.00000 0.00503 0.00435 1.95597 A5 1.87114 -0.00442 0.00000 -0.00473 -0.00486 1.86627 A6 1.70948 -0.01059 0.00000 -0.03751 -0.03712 1.67235 A7 1.98355 0.00771 0.00000 0.01461 0.01421 1.99776 A8 1.90620 -0.00552 0.00000 0.02670 0.02587 1.93206 A9 2.00766 -0.00120 0.00000 -0.01025 -0.00991 1.99776 A10 1.95671 -0.00039 0.00000 0.01092 0.01028 1.96699 A11 1.73580 -0.00188 0.00000 -0.01604 -0.01603 1.71977 A12 1.86716 0.00147 0.00000 -0.03244 -0.03214 1.83502 A13 2.00810 0.00114 0.00000 0.00896 0.00887 2.01696 A14 2.11850 -0.00498 0.00000 0.00407 0.00408 2.12258 A15 2.15658 0.00383 0.00000 -0.01307 -0.01305 2.14353 A16 2.00566 -0.00615 0.00000 0.00545 0.00523 2.01089 A17 2.12129 -0.00135 0.00000 0.00714 0.00721 2.12850 A18 2.15622 0.00751 0.00000 -0.01265 -0.01257 2.14365 A19 1.91659 -0.00001 0.00000 0.00593 0.00616 1.92275 A20 1.90008 -0.00092 0.00000 -0.00632 -0.00620 1.89388 A21 1.91675 0.00128 0.00000 0.00620 0.00578 1.92253 A22 1.86520 -0.00176 0.00000 0.00049 0.00039 1.86559 A23 1.93168 0.00079 0.00000 -0.00277 -0.00262 1.92905 A24 1.93269 0.00052 0.00000 -0.00372 -0.00372 1.92898 A25 1.60897 0.00490 0.00000 0.03068 0.03073 1.63970 A26 1.92503 0.01232 0.00000 0.01102 0.01105 1.93609 A27 1.89483 -0.00943 0.00000 -0.00781 -0.00779 1.88704 A28 1.91133 0.00078 0.00000 0.00086 0.00081 1.91213 A29 1.93258 0.00083 0.00000 -0.00442 -0.00454 1.92804 A30 1.93067 -0.00831 0.00000 -0.00169 -0.00160 1.92907 A31 1.86819 0.00344 0.00000 0.00163 0.00163 1.86982 A32 1.91448 0.00589 0.00000 -0.00595 -0.00574 1.90875 A33 2.25137 0.01861 0.00000 0.00756 0.00744 2.25881 A34 2.11732 -0.02444 0.00000 -0.00157 -0.00169 2.11563 A35 1.17664 0.07180 0.00000 -0.01954 -0.01943 1.15721 A36 1.96201 -0.01362 0.00000 -0.00437 -0.00459 1.95742 A37 2.31282 -0.01241 0.00000 -0.02077 -0.02041 2.29241 A38 1.83205 -0.01008 0.00000 0.01271 0.01256 1.84461 A39 1.89617 -0.04193 0.00000 0.02104 0.02052 1.91669 A40 1.99031 0.02089 0.00000 0.01998 0.01945 2.00976 A41 1.63885 0.01401 0.00000 0.00330 0.00323 1.64207 A42 1.04103 0.04670 0.00000 -0.03211 -0.03195 1.00908 A43 2.63166 -0.01915 0.00000 -0.02472 -0.02448 2.60719 A44 1.82882 0.01787 0.00000 0.00896 0.00882 1.83765 A45 2.01245 0.00553 0.00000 0.02145 0.02128 2.03373 A46 1.89772 -0.04284 0.00000 0.01227 0.01166 1.90938 A47 1.91506 0.00375 0.00000 -0.00626 -0.00616 1.90890 A48 2.25864 0.01365 0.00000 0.01417 0.01405 2.27268 A49 2.10943 -0.01766 0.00000 -0.00809 -0.00820 2.10123 A50 1.93361 -0.01779 0.00000 -0.01021 -0.01046 1.92315 A51 0.80175 0.01212 0.00000 0.01652 0.01618 0.81793 D1 -3.11281 -0.00430 0.00000 0.00340 0.00354 -3.10927 D2 0.02259 -0.00215 0.00000 -0.00833 -0.00817 0.01442 D3 0.97128 -0.01130 0.00000 -0.03943 -0.03974 0.93154 D4 -2.17651 -0.00916 0.00000 -0.05116 -0.05145 -2.22796 D5 -0.93483 -0.00149 0.00000 -0.00115 -0.00126 -0.93609 D6 2.20057 0.00065 0.00000 -0.01288 -0.01297 2.18760 D7 -0.91905 -0.00100 0.00000 0.03258 0.03298 -0.88606 D8 1.20131 0.00164 0.00000 0.02897 0.02920 1.23051 D9 -3.04772 0.00087 0.00000 0.02698 0.02721 -3.02051 D10 -3.14006 -0.01104 0.00000 -0.01676 -0.01660 3.12652 D11 -1.01971 -0.00839 0.00000 -0.02037 -0.02039 -1.04009 D12 1.01445 -0.00917 0.00000 -0.02235 -0.02238 0.99207 D13 1.18507 -0.00109 0.00000 0.00532 0.00542 1.19049 D14 -2.97776 0.00155 0.00000 0.00170 0.00164 -2.97612 D15 -0.94360 0.00078 0.00000 -0.00028 -0.00035 -0.94395 D16 0.71987 -0.00344 0.00000 -0.01037 -0.01029 0.70958 D17 -1.11031 -0.01200 0.00000 -0.02156 -0.02164 -1.13194 D18 -2.39243 -0.02864 0.00000 -0.01309 -0.01315 -2.40558 D19 2.95836 0.00432 0.00000 -0.00184 -0.00183 2.95653 D20 1.12819 -0.00425 0.00000 -0.01303 -0.01318 1.11501 D21 -0.15394 -0.02088 0.00000 -0.00456 -0.00469 -0.15862 D22 -1.30276 -0.00070 0.00000 -0.01324 -0.01325 -1.31602 D23 -3.13294 -0.00927 0.00000 -0.02443 -0.02460 3.12565 D24 1.86812 -0.02590 0.00000 -0.01596 -0.01611 1.85201 D25 3.11192 -0.00084 0.00000 -0.00933 -0.00941 3.10251 D26 -0.02576 0.00282 0.00000 0.00248 0.00235 -0.02340 D27 -0.97213 0.00003 0.00000 0.03729 0.03754 -0.93459 D28 2.17338 0.00368 0.00000 0.04909 0.04931 2.22269 D29 1.12701 -0.00299 0.00000 0.00823 0.00828 1.13529 D30 -2.01067 0.00067 0.00000 0.02004 0.02005 -1.99062 D31 3.05322 0.00018 0.00000 -0.03267 -0.03291 3.02030 D32 -1.19347 -0.00248 0.00000 -0.03237 -0.03256 -1.22603 D33 0.92522 -0.00163 0.00000 -0.03709 -0.03748 0.88775 D34 -1.01549 0.00573 0.00000 0.01508 0.01519 -1.00030 D35 1.02101 0.00307 0.00000 0.01538 0.01554 1.03656 D36 3.13970 0.00392 0.00000 0.01066 0.01063 -3.13285 D37 0.86990 0.00413 0.00000 -0.01582 -0.01577 0.85413 D38 2.90640 0.00147 0.00000 -0.01553 -0.01542 2.89098 D39 -1.25809 0.00232 0.00000 -0.02025 -0.02034 -1.27843 D40 0.52872 0.01450 0.00000 -0.00070 -0.00054 0.52818 D41 -1.17350 -0.00489 0.00000 -0.00975 -0.00973 -1.18323 D42 2.18800 0.02350 0.00000 0.01843 0.01817 2.20617 D43 -1.59663 0.00702 0.00000 -0.00288 -0.00261 -1.59925 D44 2.98433 -0.01237 0.00000 -0.01193 -0.01180 2.97253 D45 0.06265 0.01602 0.00000 0.01625 0.01609 0.07874 D46 2.64919 0.00775 0.00000 0.00298 0.00293 2.65212 D47 0.94697 -0.01164 0.00000 -0.00607 -0.00626 0.94071 D48 -1.97472 0.01675 0.00000 0.02211 0.02164 -1.95308 D49 -0.00193 0.00466 0.00000 0.00119 0.00116 -0.00077 D50 -3.13719 0.00251 0.00000 0.01310 0.01291 -3.12429 D51 3.13565 0.00090 0.00000 -0.01086 -0.01072 3.12493 D52 0.00039 -0.00126 0.00000 0.00105 0.00102 0.00141 D53 -0.43993 -0.00423 0.00000 -0.01251 -0.01222 -0.45215 D54 -2.49822 -0.00212 0.00000 -0.00844 -0.00835 -2.50657 D55 1.67913 -0.00211 0.00000 -0.00263 -0.00258 1.67655 D56 -0.00604 -0.00467 0.00000 0.00156 0.00161 -0.00442 D57 -2.10382 -0.00147 0.00000 0.00700 0.00712 -2.09670 D58 2.11117 -0.00099 0.00000 0.00885 0.00897 2.12014 D59 -2.12501 -0.00602 0.00000 -0.00816 -0.00824 -2.13325 D60 2.06039 -0.00282 0.00000 -0.00272 -0.00274 2.05766 D61 -0.00780 -0.00234 0.00000 -0.00087 -0.00088 -0.00869 D62 2.09298 -0.00466 0.00000 -0.00466 -0.00474 2.08824 D63 -0.00481 -0.00145 0.00000 0.00078 0.00077 -0.00404 D64 -2.07300 -0.00098 0.00000 0.00263 0.00262 -2.07038 D65 -0.46809 -0.00761 0.00000 -0.02504 -0.02476 -0.49285 D66 -1.90390 0.01002 0.00000 0.01144 0.01170 -1.89220 D67 -0.01130 0.00894 0.00000 -0.00057 -0.00075 -0.01205 D68 2.12420 0.00564 0.00000 0.04141 0.04160 2.16581 D69 1.23209 0.02141 0.00000 0.01765 0.01788 1.24997 D70 3.12469 0.02033 0.00000 0.00564 0.00543 3.13012 D71 -1.02299 0.01703 0.00000 0.04762 0.04779 -0.97521 D72 0.03141 -0.00020 0.00000 0.01245 0.01261 0.04402 D73 -3.10508 -0.01071 0.00000 0.00677 0.00699 -3.09809 D74 0.19408 0.00834 0.00000 0.00503 0.00490 0.19898 D75 1.23450 0.05915 0.00000 -0.02807 -0.02813 1.20637 D76 -2.96333 0.02136 0.00000 0.00563 0.00566 -2.95767 D77 -1.05128 -0.06458 0.00000 0.02258 0.02252 -1.02876 D78 -0.01086 -0.01377 0.00000 -0.01051 -0.01051 -0.02137 D79 2.07450 -0.05156 0.00000 0.02319 0.02328 2.09778 D80 -3.12449 -0.01808 0.00000 -0.02253 -0.02298 3.13572 D81 -2.08407 0.03273 0.00000 -0.05562 -0.05600 -2.14008 D82 0.00129 -0.00506 0.00000 -0.02192 -0.02221 -0.02093 D83 2.30365 0.03622 0.00000 -0.03220 -0.03264 2.27100 D84 -1.94317 0.00816 0.00000 0.00977 0.01013 -1.93304 D85 1.52762 0.03515 0.00000 0.00718 0.00682 1.53444 D86 -1.62606 0.00981 0.00000 -0.01074 -0.01107 -1.63713 D87 0.02994 0.01483 0.00000 0.01853 0.01862 0.04856 D88 -3.12375 -0.01051 0.00000 0.00060 0.00073 -3.12302 D89 -2.13076 0.02114 0.00000 -0.01887 -0.01894 -2.14970 D90 0.99874 -0.00420 0.00000 -0.03680 -0.03683 0.96191 D91 -0.03880 -0.00903 0.00000 -0.01941 -0.01939 -0.05819 D92 3.11367 0.01354 0.00000 -0.00346 -0.00373 3.10994 Item Value Threshold Converged? Maximum Force 0.078649 0.000450 NO RMS Force 0.019055 0.000300 NO Maximum Displacement 0.088486 0.001800 NO RMS Displacement 0.022666 0.001200 NO Predicted change in Energy=-2.456771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119508 1.318061 0.185449 2 6 0 -1.121166 -1.304710 0.167612 3 6 0 -0.996455 -0.679884 1.488717 4 6 0 -0.996216 0.687859 1.497073 5 1 0 -1.087210 2.413096 0.191134 6 1 0 -1.080649 -2.398520 0.177860 7 1 0 -0.895823 -1.276101 2.395512 8 1 0 -0.894119 1.272901 2.410674 9 6 0 -2.355088 -0.762945 -0.576169 10 1 0 -2.371995 -1.142862 -1.612182 11 1 0 -3.259488 -1.147638 -0.079525 12 6 0 -2.347057 0.780723 -0.565772 13 1 0 -3.249654 1.167101 -0.067472 14 1 0 -2.350952 1.174186 -1.595348 15 6 0 0.983736 -0.945172 0.260426 16 6 0 0.602033 -0.921698 -1.203968 17 6 0 0.682508 0.494325 -1.614926 18 6 0 1.079065 1.250704 -0.365225 19 8 0 1.282115 0.345560 0.679473 20 1 0 1.247291 -1.609044 -1.768163 21 1 0 1.385790 0.730670 -2.422253 22 8 0 1.047779 -1.877741 1.018767 23 8 0 1.252235 2.428735 -0.192248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.622832 0.000000 3 C 2.388604 1.466723 0.000000 4 C 1.460381 2.398626 1.367768 0.000000 5 H 1.095527 3.718036 3.355366 2.165688 0.000000 6 H 3.716792 1.094608 2.163133 3.357557 4.811639 7 H 3.415272 2.239449 1.089899 2.162038 4.301870 8 H 2.237066 3.424464 2.161908 1.089663 2.502736 9 C 2.537185 1.539248 2.473163 2.872229 3.504784 10 H 3.294896 2.181384 3.423745 3.861577 4.188969 11 H 3.275575 2.158279 2.792757 3.313171 4.179817 12 C 1.536210 2.527784 2.859794 2.467534 2.196535 13 H 2.150414 3.270410 3.303026 2.784862 2.509093 14 H 2.169884 3.281056 3.844957 3.410996 2.514650 15 C 3.090547 2.137404 2.345258 2.848912 3.946084 16 C 3.148127 2.235473 3.140730 3.527137 3.990076 17 C 2.677155 3.109214 3.718909 3.541202 3.174183 18 C 2.267489 3.413952 3.387042 2.844599 2.520603 19 O 2.637729 2.959924 2.626460 2.444675 3.182276 20 H 4.241024 3.073993 4.062635 4.579395 5.046420 21 H 3.663559 4.139445 4.791706 4.586601 3.971911 22 O 3.950278 2.399406 2.415494 3.314965 4.863583 23 O 2.646020 4.438597 4.188766 3.307566 2.370702 6 7 8 9 10 6 H 0.000000 7 H 2.492381 0.000000 8 H 4.301114 2.549047 0.000000 9 C 2.206323 3.350175 3.898760 0.000000 10 H 2.539390 4.272990 4.919695 1.103605 0.000000 11 H 2.525528 3.424795 4.201793 1.101173 1.771075 12 C 3.502051 3.886619 3.348507 1.543724 2.189926 13 H 4.180721 4.192380 3.420665 2.187259 2.914163 14 H 4.185949 4.903904 4.263839 2.188886 2.317205 15 C 2.526010 2.863712 3.615212 3.446861 3.847944 16 C 2.630944 3.914770 4.485574 3.027193 3.010048 17 C 3.832931 4.659308 4.392880 3.447715 3.465599 18 C 4.275061 4.231618 3.405813 3.986564 4.381082 19 O 3.655715 3.212162 2.931384 4.004332 4.562851 20 H 3.135216 4.694675 5.509440 3.887656 3.652518 21 H 4.757703 5.695941 5.371144 4.430923 4.276364 22 O 2.347029 2.456621 3.954101 3.919962 4.376848 23 O 5.374172 5.003645 3.566230 4.831873 5.282761 11 12 13 14 15 11 H 0.000000 12 C 2.188045 0.000000 13 H 2.314791 1.101033 0.000000 14 H 2.917880 1.102205 1.772603 0.000000 15 C 4.261632 3.841289 4.742448 4.365286 0.000000 16 C 4.028245 3.464486 4.526610 3.642256 1.513505 17 C 4.537932 3.218853 4.278919 3.108774 2.383240 18 C 4.965552 3.464017 4.339753 3.644733 2.285256 19 O 4.840648 3.861463 4.665811 4.365846 1.389467 20 H 4.834816 4.480633 5.551743 4.552317 2.150665 21 H 5.531277 4.169314 5.217549 3.852755 3.188551 22 O 4.504647 4.593812 5.377631 5.263006 1.203689 23 O 5.758367 3.976226 4.676997 4.065162 3.414711 16 17 18 19 20 16 C 0.000000 17 C 1.476647 0.000000 18 C 2.377053 1.513645 0.000000 19 O 2.369769 2.376116 1.397107 0.000000 20 H 1.098690 2.183260 3.189780 3.132509 0.000000 21 H 2.197457 1.096468 2.143801 3.127262 2.433368 22 O 2.460337 3.563209 3.421049 2.261217 2.806952 23 O 3.559740 2.467904 1.203190 2.258408 4.334420 21 22 23 21 H 0.000000 22 O 4.331129 0.000000 23 O 2.806099 4.478180 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 -0.354173 -1.455984 -0.469742 2 6 0 -1.414843 0.827022 0.266537 3 6 0 -1.199275 0.663866 -1.175055 4 6 0 -0.646608 -0.527192 -1.558108 5 1 0 0.117549 -2.396320 -0.775401 6 1 0 -1.821812 1.800868 0.556655 7 1 0 -1.452433 1.452505 -1.883461 8 1 0 -0.421264 -0.766792 -2.596942 9 6 0 -2.230595 -0.349791 0.831289 10 1 0 -2.281708 -0.283872 1.931737 11 1 0 -3.263416 -0.270430 0.457704 12 6 0 -1.599909 -1.690545 0.398050 13 1 0 -2.319301 -2.282711 -0.188541 14 1 0 -1.327032 -2.292264 1.280280 15 6 0 0.630000 1.421233 0.082078 16 6 0 0.459863 0.875041 1.483300 17 6 0 1.152607 -0.429008 1.490384 18 6 0 1.676198 -0.610482 0.081824 19 8 0 1.375277 0.525116 -0.674332 20 1 0 0.831480 1.605175 2.215369 21 1 0 1.978286 -0.540977 2.203096 22 8 0 0.224452 2.450901 -0.391400 23 8 0 2.290278 -1.522284 -0.407246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1690527 1.0206028 0.8097966 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 479.8595243446 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= 0.999807 0.009491 -0.012433 0.011907 Ang= 2.25 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) = 0.151527846404 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 1.0032 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=2.71D-01 Max=5.07D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.55D-02 Max=9.18D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.88D-02 Max=2.57D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=5.06D-03 Max=6.65D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.25D-04 Max=8.69D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.16D-04 Max=3.63D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.78D-05 Max=1.55D-03 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=1.61D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 8 NonCon= 70 RMS=3.68D-06 Max=4.97D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 42 RMS=9.24D-07 Max=7.64D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 9 RMS=1.74D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 11 NonCon= 3 RMS=2.75D-08 Max=2.10D-07 NDo= 72 LinEq1: Iter= 12 NonCon= 0 RMS=4.63D-09 Max=3.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 112.54 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 -0.085271601 -0.009874890 0.059706373 2 6 -0.102076738 0.004618649 0.030306644 3 6 -0.029126298 -0.027698186 -0.039487125 4 6 -0.010273200 0.043076102 -0.053216342 5 1 0.012333253 0.005474353 -0.008794613 6 1 0.007588285 -0.006826348 -0.007296811 7 1 0.008017799 -0.005524875 0.002248626 8 1 0.009609327 0.004934506 0.001550011 9 6 0.043451492 0.019738133 0.002301915 10 1 0.001924190 -0.002337554 -0.009762709 11 1 -0.008718748 -0.004132654 0.008312910 12 6 0.046212278 -0.020329897 -0.000909192 13 1 -0.008998718 0.004578286 0.008573397 14 1 0.000830326 0.002685439 -0.011226158 15 6 0.024255612 0.027561029 -0.061272114 16 6 0.042122844 0.087959612 0.008577377 17 6 0.036596954 -0.073958205 0.069366628 18 6 -0.021130622 -0.045059987 -0.048589034 19 8 0.025034446 0.003690893 0.022029209 20 1 -0.030275766 -0.017540764 -0.011400631 21 1 -0.028756701 0.009877035 -0.021277072 22 8 0.046119850 -0.048297173 0.044645590 23 8 0.020531734 0.047386494 0.015613120 ------------------------------------------------------------------- Cartesian Forces: Max 0.102076738 RMS 0.034192956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067999852 RMS 0.017401071 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 --- -0.03819 -0.03476 -0.01018 -0.00103 0.00184 Eigenvalues --- 0.00793 0.00887 0.01095 0.01451 0.01783 Eigenvalues --- 0.02033 0.02223 0.02603 0.02878 0.03062 Eigenvalues --- 0.03197 0.03316 0.03486 0.03759 0.03882 Eigenvalues --- 0.03960 0.04599 0.04706 0.05213 0.05741 Eigenvalues --- 0.06421 0.07028 0.07388 0.07931 0.08822 Eigenvalues --- 0.10075 0.10584 0.11526 0.13000 0.13903 Eigenvalues --- 0.15565 0.17369 0.17853 0.20100 0.25181 Eigenvalues --- 0.27671 0.30366 0.31138 0.31495 0.32175 Eigenvalues --- 0.33865 0.34430 0.34861 0.35635 0.36206 Eigenvalues --- 0.37090 0.37164 0.37751 0.38327 0.39718 Eigenvalues --- 0.40456 0.41133 0.42290 0.55970 0.64187 Eigenvalues --- 0.73143 1.26077 1.277971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D24 D21 A43 D90 1 0.42260 -0.24080 -0.22417 -0.20987 -0.20455 D89 D18 D79 A45 R15 1 -0.19701 -0.19646 0.18741 0.13863 -0.13268 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02357 -0.02357 -0.01134 -0.03476 2 R2 -0.00061 0.00061 0.02387 -0.03819 3 R3 0.01146 -0.01146 -0.00432 -0.01018 4 R4 -0.54574 0.54574 0.00860 -0.00103 5 R5 0.01937 -0.01937 -0.00927 0.00184 6 R6 -0.00033 0.00033 -0.00119 0.00793 7 R7 -0.00457 0.00457 0.00805 0.00887 8 R8 -0.45255 0.45255 0.00189 0.01095 9 R9 -0.02451 0.02451 0.00265 0.01451 10 R10 -0.00123 0.00123 -0.00392 0.01783 11 R11 -0.00116 0.00116 -0.00194 0.02033 12 R12 -0.01217 0.01217 0.01030 0.02223 13 R13 -0.00271 0.00271 0.00050 0.02603 14 R14 0.02398 -0.02398 -0.00744 0.02878 15 R15 -0.33196 0.33196 -0.00130 0.03062 16 R16 -0.00225 0.00225 0.00161 0.03197 17 R17 -0.00209 0.00209 -0.00563 0.03316 18 R18 0.00831 -0.00831 -0.00681 0.03486 19 R19 0.01204 -0.01204 0.00073 0.03759 20 R20 -0.00191 0.00191 -0.00724 0.03882 21 R21 0.00654 -0.00654 0.00276 0.03960 22 R22 -0.00756 0.00756 0.01261 0.04599 23 R23 -0.00554 0.00554 -0.00068 0.04706 24 R24 0.00059 -0.00059 -0.00165 0.05213 25 R25 0.00154 -0.00154 0.00699 0.05741 26 R26 -0.00176 0.00176 0.01267 0.06421 27 A1 -0.02482 0.02482 0.00104 0.07028 28 A2 -0.00612 0.00612 -0.00434 0.07388 29 A3 -0.03863 0.03863 0.00509 0.07931 30 A4 -0.01289 0.01289 0.01404 0.08822 31 A5 0.01725 -0.01725 -0.00114 0.10075 32 A6 0.08233 -0.08233 0.00096 0.10584 33 A7 -0.01818 0.01818 -0.00989 0.11526 34 A8 -0.00833 0.00833 0.00164 0.13000 35 A9 -0.03363 0.03363 -0.00124 0.13903 36 A10 -0.01006 0.01006 0.00274 0.15565 37 A11 0.02496 -0.02496 0.00406 0.17369 38 A12 0.05323 -0.05323 0.02032 0.17853 39 A13 -0.01349 0.01349 -0.01373 0.20100 40 A14 0.00326 -0.00326 0.00355 0.25181 41 A15 0.01021 -0.01021 0.00761 0.27671 42 A16 -0.01040 0.01040 -0.01840 0.30366 43 A17 0.00146 -0.00146 -0.02075 0.31138 44 A18 0.00903 -0.00903 -0.00852 0.31495 45 A19 -0.00821 0.00821 0.02839 0.32175 46 A20 -0.00658 0.00658 0.00573 0.33865 47 A21 0.00115 -0.00115 0.01366 0.34430 48 A22 0.00889 -0.00889 0.00492 0.34861 49 A23 0.00549 -0.00549 0.01442 0.35635 50 A24 -0.00086 0.00086 -0.00488 0.36206 51 A25 -0.03450 0.03450 -0.00869 0.37090 52 A26 -0.03507 0.03507 0.01106 0.37164 53 A27 0.01473 -0.01473 -0.00043 0.37751 54 A28 0.00545 -0.00545 -0.00165 0.38327 55 A29 -0.00235 0.00235 0.00847 0.39718 56 A30 0.02285 -0.02285 -0.00520 0.40456 57 A31 -0.00460 0.00460 -0.01197 0.41133 58 A32 0.00447 -0.00447 -0.01501 0.42290 59 A33 -0.00381 0.00381 -0.00412 0.55970 60 A34 -0.00065 0.00065 -0.03117 0.64187 61 A35 0.12217 -0.12217 0.05788 0.73143 62 A36 -0.00496 0.00496 0.01475 1.26077 63 A37 -0.02387 0.02387 0.05339 1.27797 64 A38 -0.02040 0.02040 0.000001000.00000 65 A39 -0.01158 0.01158 0.000001000.00000 66 A40 0.00613 -0.00613 0.000001000.00000 67 A41 0.04439 -0.04439 0.000001000.00000 68 A42 0.13278 -0.13278 0.000001000.00000 69 A43 -0.02657 0.02657 0.000001000.00000 70 A44 0.02545 -0.02545 0.000001000.00000 71 A45 -0.01484 0.01484 0.000001000.00000 72 A46 -0.03554 0.03554 0.000001000.00000 73 A47 -0.01613 0.01613 0.000001000.00000 74 A48 0.00416 -0.00416 0.000001000.00000 75 A49 0.01213 -0.01213 0.000001000.00000 76 A50 0.00672 -0.00672 0.000001000.00000 77 A51 0.09131 -0.09131 0.000001000.00000 78 D1 -0.00546 0.00546 0.000001000.00000 79 D2 0.00046 -0.00046 0.000001000.00000 80 D3 0.03939 -0.03939 0.000001000.00000 81 D4 0.04532 -0.04532 0.000001000.00000 82 D5 -0.03692 0.03692 0.000001000.00000 83 D6 -0.03100 0.03100 0.000001000.00000 84 D7 -0.05387 0.05387 0.000001000.00000 85 D8 -0.06883 0.06883 0.000001000.00000 86 D9 -0.06312 0.06312 0.000001000.00000 87 D10 -0.00393 0.00393 0.000001000.00000 88 D11 -0.01889 0.01889 0.000001000.00000 89 D12 -0.01318 0.01318 0.000001000.00000 90 D13 -0.05863 0.05863 0.000001000.00000 91 D14 -0.07359 0.07359 0.000001000.00000 92 D15 -0.06788 0.06788 0.000001000.00000 93 D16 0.06721 -0.06721 0.000001000.00000 94 D17 0.07849 -0.07849 0.000001000.00000 95 D18 -0.13165 0.13165 0.000001000.00000 96 D19 0.01921 -0.01921 0.000001000.00000 97 D20 0.03049 -0.03049 0.000001000.00000 98 D21 -0.17965 0.17965 0.000001000.00000 99 D22 0.04140 -0.04140 0.000001000.00000 100 D23 0.05268 -0.05268 0.000001000.00000 101 D24 -0.15746 0.15746 0.000001000.00000 102 D25 -0.00306 0.00306 0.000001000.00000 103 D26 -0.00208 0.00208 0.000001000.00000 104 D27 -0.03982 0.03982 0.000001000.00000 105 D28 -0.03885 0.03885 0.000001000.00000 106 D29 0.00006 -0.00006 0.000001000.00000 107 D30 0.00103 -0.00103 0.000001000.00000 108 D31 0.01885 -0.01885 0.000001000.00000 109 D32 0.02115 -0.02115 0.000001000.00000 110 D33 0.01665 -0.01665 0.000001000.00000 111 D34 -0.02159 0.02159 0.000001000.00000 112 D35 -0.01930 0.01930 0.000001000.00000 113 D36 -0.02380 0.02380 0.000001000.00000 114 D37 0.03061 -0.03061 0.000001000.00000 115 D38 0.03290 -0.03290 0.000001000.00000 116 D39 0.02841 -0.02841 0.000001000.00000 117 D40 0.04182 -0.04182 0.000001000.00000 118 D41 0.02065 -0.02065 0.000001000.00000 119 D42 0.13652 -0.13652 0.000001000.00000 120 D43 0.06322 -0.06322 0.000001000.00000 121 D44 0.04206 -0.04206 0.000001000.00000 122 D45 0.15792 -0.15792 0.000001000.00000 123 D46 0.04860 -0.04860 0.000001000.00000 124 D47 0.02744 -0.02744 0.000001000.00000 125 D48 0.14330 -0.14330 0.000001000.00000 126 D49 0.01506 -0.01506 0.000001000.00000 127 D50 0.00917 -0.00917 0.000001000.00000 128 D51 0.01400 -0.01400 0.000001000.00000 129 D52 0.00811 -0.00811 0.000001000.00000 130 D53 0.03184 -0.03184 0.000001000.00000 131 D54 0.03898 -0.03898 0.000001000.00000 132 D55 0.03145 -0.03145 0.000001000.00000 133 D56 0.02633 -0.02633 0.000001000.00000 134 D57 0.03223 -0.03223 0.000001000.00000 135 D58 0.02508 -0.02508 0.000001000.00000 136 D59 0.03224 -0.03224 0.000001000.00000 137 D60 0.03813 -0.03813 0.000001000.00000 138 D61 0.03098 -0.03098 0.000001000.00000 139 D62 0.01834 -0.01834 0.000001000.00000 140 D63 0.02423 -0.02423 0.000001000.00000 141 D64 0.01708 -0.01708 0.000001000.00000 142 D65 0.08646 -0.08646 0.000001000.00000 143 D66 -0.02221 0.02221 0.000001000.00000 144 D67 -0.00123 0.00123 0.000001000.00000 145 D68 -0.01356 0.01356 0.000001000.00000 146 D69 -0.02516 0.02516 0.000001000.00000 147 D70 -0.00418 0.00418 0.000001000.00000 148 D71 -0.01650 0.01650 0.000001000.00000 149 D72 -0.00002 0.00002 0.000001000.00000 150 D73 0.00264 -0.00264 0.000001000.00000 151 D74 -0.02067 0.02067 0.000001000.00000 152 D75 0.12758 -0.12758 0.000001000.00000 153 D76 0.09193 -0.09193 0.000001000.00000 154 D77 -0.14637 0.14637 0.000001000.00000 155 D78 0.00189 -0.00189 0.000001000.00000 156 D79 -0.03376 0.03376 0.000001000.00000 157 D80 -0.12078 0.12078 0.000001000.00000 158 D81 0.02747 -0.02747 0.000001000.00000 159 D82 -0.00817 0.00817 0.000001000.00000 160 D83 0.09873 -0.09873 0.000001000.00000 161 D84 0.06792 -0.06792 0.000001000.00000 162 D85 0.07899 -0.07899 0.000001000.00000 163 D86 0.08589 -0.08589 0.000001000.00000 164 D87 -0.00231 0.00231 0.000001000.00000 165 D88 0.00458 -0.00458 0.000001000.00000 166 D89 0.02068 -0.02068 0.000001000.00000 167 D90 0.02757 -0.02757 0.000001000.00000 168 D91 0.00204 -0.00204 0.000001000.00000 169 D92 -0.00396 0.00396 0.000001000.00000 RFO step: Lambda0=3.371689074D-03 Lambda=-5.88243211D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.02197552 RMS(Int)= 0.00067551 Iteration 2 RMS(Cart)= 0.00073665 RMS(Int)= 0.00031695 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00031695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75972 -0.05445 0.00000 -0.06511 -0.06510 2.69462 R2 2.07025 0.00579 0.00000 0.00313 0.00313 2.07338 R3 2.90302 -0.02704 0.00000 -0.01547 -0.01531 2.88771 R4 5.05909 0.02713 0.00000 0.13504 0.13507 5.19416 R5 2.77171 -0.02889 0.00000 -0.06904 -0.06898 2.70273 R6 2.06851 0.00703 0.00000 0.00283 0.00283 2.07134 R7 2.90876 -0.03396 0.00000 -0.01896 -0.01872 2.89003 R8 4.22443 0.05779 0.00000 0.16746 0.16759 4.39203 R9 2.58471 0.03886 0.00000 0.04869 0.04877 2.63348 R10 2.05961 0.00563 0.00000 0.00302 0.00302 2.06263 R11 2.05916 0.00485 0.00000 0.00262 0.00262 2.06178 R12 2.08551 0.00613 0.00000 0.00628 0.00627 2.09178 R13 2.08092 0.01235 0.00000 0.00714 0.00714 2.08806 R14 2.91721 -0.02111 0.00000 -0.00972 -0.00949 2.90773 R15 6.90226 -0.00692 0.00000 -0.09848 -0.09883 6.80343 R16 2.08065 0.01286 0.00000 0.00649 0.00649 2.08714 R17 2.08287 0.01144 0.00000 0.00493 0.00493 2.08780 R18 2.86011 0.01780 0.00000 -0.00382 -0.00366 2.85645 R19 2.62571 0.00512 0.00000 0.00336 0.00320 2.62891 R20 2.27464 0.06800 0.00000 0.00366 0.00366 2.27830 R21 2.79046 -0.04649 0.00000 -0.07282 -0.07288 2.71757 R22 2.07622 0.00484 0.00000 0.00004 0.00019 2.07642 R23 2.86037 -0.01334 0.00000 0.00440 0.00438 2.86476 R24 2.07202 -0.00065 0.00000 0.00242 0.00242 2.07444 R25 2.64015 0.00578 0.00000 0.00465 0.00438 2.64453 R26 2.27370 0.05160 0.00000 0.00218 0.00218 2.27588 A1 2.00886 0.00609 0.00000 0.01452 0.01424 2.02310 A2 1.93448 0.00374 0.00000 0.03068 0.02961 1.96409 A3 1.99807 0.00231 0.00000 -0.01998 -0.01943 1.97864 A4 1.95597 -0.00012 0.00000 0.00202 0.00153 1.95750 A5 1.86627 -0.00383 0.00000 -0.00390 -0.00418 1.86210 A6 1.67235 -0.01134 0.00000 -0.03268 -0.03212 1.64024 A7 1.99776 0.00745 0.00000 0.01561 0.01490 2.01266 A8 1.93206 -0.00227 0.00000 0.03769 0.03641 1.96847 A9 1.99776 -0.00153 0.00000 -0.01593 -0.01542 1.98234 A10 1.96699 0.00006 0.00000 0.00953 0.00846 1.97544 A11 1.71977 -0.00273 0.00000 -0.01486 -0.01486 1.70490 A12 1.83502 -0.00172 0.00000 -0.04405 -0.04344 1.79157 A13 2.01696 0.00137 0.00000 0.00663 0.00641 2.02338 A14 2.12258 -0.00384 0.00000 0.00893 0.00897 2.13155 A15 2.14353 0.00241 0.00000 -0.01580 -0.01574 2.12778 A16 2.01089 -0.00598 0.00000 0.00444 0.00418 2.01507 A17 2.12850 -0.00001 0.00000 0.01072 0.01080 2.13930 A18 2.14365 0.00600 0.00000 -0.01539 -0.01530 2.12835 A19 1.92275 0.00052 0.00000 0.00865 0.00903 1.93178 A20 1.89388 -0.00193 0.00000 -0.01266 -0.01250 1.88138 A21 1.92253 0.00190 0.00000 0.00813 0.00756 1.93009 A22 1.86559 -0.00141 0.00000 0.00263 0.00247 1.86807 A23 1.92905 0.00033 0.00000 -0.00301 -0.00290 1.92615 A24 1.92898 0.00045 0.00000 -0.00410 -0.00406 1.92492 A25 1.63970 0.00710 0.00000 0.04113 0.04119 1.68089 A26 1.93609 0.01068 0.00000 0.00683 0.00664 1.94273 A27 1.88704 -0.00835 0.00000 -0.00605 -0.00600 1.88104 A28 1.91213 0.00080 0.00000 0.00152 0.00155 1.91368 A29 1.92804 0.00052 0.00000 -0.00691 -0.00702 1.92102 A30 1.92907 -0.00680 0.00000 0.00290 0.00310 1.93217 A31 1.86982 0.00283 0.00000 0.00133 0.00131 1.87113 A32 1.90875 0.00339 0.00000 -0.00641 -0.00622 1.90252 A33 2.25881 0.01656 0.00000 0.00754 0.00736 2.26617 A34 2.11563 -0.01995 0.00000 -0.00114 -0.00131 2.11432 A35 1.15721 0.06027 0.00000 -0.01154 -0.01106 1.14615 A36 1.95742 -0.01300 0.00000 -0.00812 -0.00849 1.94893 A37 2.29241 -0.01144 0.00000 -0.02772 -0.02751 2.26490 A38 1.84461 -0.00688 0.00000 0.01287 0.01251 1.85711 A39 1.91669 -0.03474 0.00000 0.02677 0.02618 1.94287 A40 2.00976 0.01912 0.00000 0.02524 0.02414 2.03389 A41 1.64207 0.01389 0.00000 0.01087 0.01082 1.65289 A42 1.00908 0.03899 0.00000 -0.01507 -0.01478 0.99431 A43 2.60719 -0.01816 0.00000 -0.03108 -0.03098 2.57621 A44 1.83765 0.01777 0.00000 0.01077 0.01088 1.84853 A45 2.03373 0.00461 0.00000 0.02063 0.02036 2.05408 A46 1.90938 -0.03610 0.00000 0.00621 0.00593 1.91531 A47 1.90890 0.00080 0.00000 -0.00947 -0.00953 1.89937 A48 2.27268 0.01239 0.00000 0.01278 0.01275 2.28543 A49 2.10123 -0.01379 0.00000 -0.00373 -0.00376 2.09747 A50 1.92315 -0.01570 0.00000 -0.00926 -0.00950 1.91365 A51 0.81793 0.01109 0.00000 0.03495 0.03460 0.85253 D1 -3.10927 -0.00360 0.00000 -0.00041 -0.00019 -3.10946 D2 0.01442 -0.00274 0.00000 -0.01463 -0.01443 -0.00001 D3 0.93154 -0.01204 0.00000 -0.04334 -0.04354 0.88800 D4 -2.22796 -0.01118 0.00000 -0.05756 -0.05778 -2.28573 D5 -0.93609 -0.00163 0.00000 -0.01082 -0.01087 -0.94696 D6 2.18760 -0.00077 0.00000 -0.02503 -0.02510 2.16250 D7 -0.88606 0.00137 0.00000 0.02781 0.02820 -0.85787 D8 1.23051 0.00318 0.00000 0.01957 0.01972 1.25023 D9 -3.02051 0.00232 0.00000 0.01860 0.01876 -3.00174 D10 3.12652 -0.01004 0.00000 -0.01982 -0.01955 3.10697 D11 -1.04009 -0.00823 0.00000 -0.02806 -0.02803 -1.06812 D12 0.99207 -0.00909 0.00000 -0.02903 -0.02898 0.96310 D13 1.19049 -0.00040 0.00000 -0.00057 -0.00035 1.19014 D14 -2.97612 0.00142 0.00000 -0.00880 -0.00883 -2.98495 D15 -0.94395 0.00056 0.00000 -0.00978 -0.00978 -0.95373 D16 0.70958 -0.00274 0.00000 -0.00040 -0.00037 0.70921 D17 -1.13194 -0.01110 0.00000 -0.00780 -0.00787 -1.13981 D18 -2.40558 -0.02624 0.00000 -0.02901 -0.02875 -2.43432 D19 2.95653 0.00395 0.00000 0.00064 0.00063 2.95716 D20 1.11501 -0.00440 0.00000 -0.00676 -0.00687 1.10814 D21 -0.15862 -0.01954 0.00000 -0.02797 -0.02775 -0.18637 D22 -1.31602 -0.00151 0.00000 -0.01074 -0.01069 -1.32671 D23 3.12565 -0.00987 0.00000 -0.01814 -0.01819 3.10746 D24 1.85201 -0.02501 0.00000 -0.03936 -0.03907 1.81295 D25 3.10251 -0.00161 0.00000 -0.01388 -0.01413 3.08838 D26 -0.02340 0.00258 0.00000 0.00288 0.00272 -0.02069 D27 -0.93459 0.00278 0.00000 0.04596 0.04627 -0.88832 D28 2.22269 0.00697 0.00000 0.06273 0.06312 2.28580 D29 1.13529 -0.00212 0.00000 0.00557 0.00558 1.14087 D30 -1.99062 0.00207 0.00000 0.02233 0.02243 -1.96819 D31 3.02030 -0.00168 0.00000 -0.04546 -0.04580 2.97451 D32 -1.22603 -0.00420 0.00000 -0.04480 -0.04509 -1.27112 D33 0.88775 -0.00370 0.00000 -0.05284 -0.05336 0.83439 D34 -1.00030 0.00662 0.00000 0.01616 0.01630 -0.98400 D35 1.03656 0.00410 0.00000 0.01683 0.01701 1.05356 D36 -3.13285 0.00460 0.00000 0.00879 0.00874 -3.12412 D37 0.85413 0.00261 0.00000 -0.01985 -0.01961 0.83452 D38 2.89098 0.00008 0.00000 -0.01918 -0.01890 2.87208 D39 -1.27843 0.00058 0.00000 -0.02722 -0.02717 -1.30560 D40 0.52818 0.01360 0.00000 0.00823 0.00827 0.53645 D41 -1.18323 -0.00456 0.00000 -0.00563 -0.00562 -1.18885 D42 2.20617 0.02025 0.00000 0.04501 0.04435 2.25051 D43 -1.59925 0.00715 0.00000 0.00632 0.00665 -1.59259 D44 2.97253 -0.01101 0.00000 -0.00754 -0.00724 2.96529 D45 0.07874 0.01380 0.00000 0.04310 0.04273 0.12147 D46 2.65212 0.00864 0.00000 0.01494 0.01494 2.66706 D47 0.94071 -0.00953 0.00000 0.00108 0.00105 0.94176 D48 -1.95308 0.01528 0.00000 0.05172 0.05102 -1.90206 D49 -0.00077 0.00379 0.00000 0.00246 0.00254 0.00177 D50 -3.12429 0.00300 0.00000 0.01651 0.01638 -3.10791 D51 3.12493 -0.00052 0.00000 -0.01429 -0.01402 3.11091 D52 0.00141 -0.00131 0.00000 -0.00023 -0.00018 0.00123 D53 -0.45215 -0.00576 0.00000 -0.01420 -0.01378 -0.46593 D54 -2.50657 -0.00293 0.00000 -0.00525 -0.00513 -2.51170 D55 1.67655 -0.00280 0.00000 -0.00018 -0.00007 1.67648 D56 -0.00442 -0.00372 0.00000 0.01749 0.01751 0.01309 D57 -2.09670 -0.00054 0.00000 0.02515 0.02533 -2.07137 D58 2.12014 -0.00011 0.00000 0.02602 0.02618 2.14632 D59 -2.13325 -0.00586 0.00000 0.00316 0.00294 -2.13031 D60 2.05766 -0.00269 0.00000 0.01082 0.01076 2.06842 D61 -0.00869 -0.00226 0.00000 0.01169 0.01161 0.00292 D62 2.08824 -0.00461 0.00000 0.00435 0.00421 2.09245 D63 -0.00404 -0.00144 0.00000 0.01201 0.01203 0.00799 D64 -2.07038 -0.00101 0.00000 0.01288 0.01288 -2.05751 D65 -0.49285 -0.00757 0.00000 -0.01612 -0.01574 -0.50859 D66 -1.89220 0.00921 0.00000 0.00436 0.00455 -1.88764 D67 -0.01205 0.00674 0.00000 -0.01116 -0.01136 -0.02341 D68 2.16581 0.00508 0.00000 0.04356 0.04368 2.20949 D69 1.24997 0.02229 0.00000 0.02370 0.02392 1.27389 D70 3.13012 0.01982 0.00000 0.00819 0.00800 3.13813 D71 -0.97521 0.01815 0.00000 0.06291 0.06305 -0.91216 D72 0.04402 0.00140 0.00000 0.02306 0.02314 0.06717 D73 -3.09809 -0.01039 0.00000 0.00559 0.00578 -3.09231 D74 0.19898 0.00657 0.00000 -0.00015 -0.00023 0.19875 D75 1.20637 0.04943 0.00000 -0.01375 -0.01352 1.19284 D76 -2.95767 0.01944 0.00000 0.01519 0.01599 -2.94167 D77 -1.02876 -0.05489 0.00000 0.00941 0.00913 -1.01963 D78 -0.02137 -0.01203 0.00000 -0.00420 -0.00416 -0.02553 D79 2.09778 -0.04201 0.00000 0.02475 0.02536 2.12314 D80 3.13572 -0.01776 0.00000 -0.04926 -0.05018 3.08554 D81 -2.14008 0.02510 0.00000 -0.06287 -0.06347 -2.20355 D82 -0.02093 -0.00489 0.00000 -0.03392 -0.03396 -0.05488 D83 2.27100 0.02912 0.00000 -0.02758 -0.02818 2.24282 D84 -1.93304 0.00746 0.00000 0.02585 0.02646 -1.90658 D85 1.53444 0.03213 0.00000 0.01945 0.01936 1.55380 D86 -1.63713 0.00787 0.00000 0.00241 0.00232 -1.63481 D87 0.04856 0.01395 0.00000 0.01811 0.01820 0.06676 D88 -3.12302 -0.01031 0.00000 0.00107 0.00117 -3.12185 D89 -2.14970 0.01851 0.00000 -0.01745 -0.01758 -2.16728 D90 0.96191 -0.00576 0.00000 -0.03449 -0.03462 0.92729 D91 -0.05819 -0.00908 0.00000 -0.02535 -0.02527 -0.08347 D92 3.10994 0.01191 0.00000 -0.01061 -0.01074 3.09921 Item Value Threshold Converged? Maximum Force 0.068000 0.000450 NO RMS Force 0.017401 0.000300 NO Maximum Displacement 0.088251 0.001800 NO RMS Displacement 0.021925 0.001200 NO Predicted change in Energy=-3.864250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151780 1.326357 0.222692 2 6 0 -1.158152 -1.305474 0.211695 3 6 0 -1.014380 -0.686374 1.492936 4 6 0 -1.009735 0.707179 1.499297 5 1 0 -1.117633 2.422984 0.215173 6 1 0 -1.108194 -2.400440 0.211954 7 1 0 -0.884416 -1.267990 2.407374 8 1 0 -0.874894 1.279829 2.418141 9 6 0 -2.345370 -0.757108 -0.581205 10 1 0 -2.325294 -1.129999 -1.623237 11 1 0 -3.269831 -1.144805 -0.116470 12 6 0 -2.343760 0.781488 -0.563067 13 1 0 -3.264558 1.155753 -0.081507 14 1 0 -2.325975 1.184241 -1.591702 15 6 0 1.001394 -0.949432 0.248746 16 6 0 0.632745 -0.913026 -1.216728 17 6 0 0.699335 0.466289 -1.618131 18 6 0 1.073154 1.244273 -0.371878 19 8 0 1.299402 0.341452 0.673168 20 1 0 1.236682 -1.623203 -1.798324 21 1 0 1.382662 0.726907 -2.436781 22 8 0 1.075539 -1.886633 1.003521 23 8 0 1.230231 2.425339 -0.196218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.631862 0.000000 3 C 2.384006 1.430222 0.000000 4 C 1.425930 2.393892 1.393575 0.000000 5 H 1.097185 3.728680 3.363250 2.145834 0.000000 6 H 3.727067 1.096105 2.141902 3.365152 4.823435 7 H 3.402198 2.212994 1.091496 2.177522 4.299236 8 H 2.213329 3.410635 2.177479 1.091047 2.493751 9 C 2.532140 1.529341 2.465482 2.873421 3.500648 10 H 3.289115 2.181740 3.409668 3.854367 4.178743 11 H 3.272280 2.143058 2.808454 3.338950 4.179841 12 C 1.528109 2.522169 2.854649 2.457334 2.191701 13 H 2.141372 3.252777 3.306903 2.790052 2.510614 14 H 2.165862 3.288577 3.838552 3.393281 2.501873 15 C 3.133057 2.189012 2.383391 2.890134 3.983038 16 C 3.204886 2.324160 3.179099 3.563649 4.030276 17 C 2.748631 3.152406 3.734192 3.563328 3.238986 18 C 2.304470 3.438094 3.400400 2.850998 2.556078 19 O 2.679787 2.994144 2.661209 2.479589 3.222514 20 H 4.299902 3.142667 4.096013 4.620754 5.095940 21 H 3.722303 4.195323 4.815169 4.606155 4.020077 22 O 3.986721 2.440104 2.459250 3.364821 4.899418 23 O 2.656543 4.448565 4.192168 3.293067 2.383635 6 7 8 9 10 6 H 0.000000 7 H 2.480401 0.000000 8 H 4.297217 2.547860 0.000000 9 C 2.204597 3.365559 3.912478 0.000000 10 H 2.542298 4.282639 4.923786 1.106925 0.000000 11 H 2.521341 3.474934 4.247214 1.104951 1.778402 12 C 3.500279 3.892758 3.360582 1.538704 2.185884 13 H 4.169237 4.211192 3.460365 2.180285 2.912698 14 H 4.193579 4.907559 4.265397 2.188679 2.314456 15 C 2.560691 2.883996 3.632676 3.453495 3.821489 16 C 2.698963 3.944856 4.504871 3.049158 2.993714 17 C 3.851559 4.660545 4.408122 3.441241 3.420021 18 C 4.287548 4.227030 3.402993 3.966818 4.330418 19 O 3.677936 3.219757 2.941606 4.008073 4.536196 20 H 3.184926 4.723677 5.537592 3.881056 3.600219 21 H 4.795880 5.708336 5.382616 4.420824 4.225979 22 O 2.378921 2.488965 3.978922 3.935708 4.363258 23 O 5.378009 4.989098 3.546634 4.802198 5.226718 11 12 13 14 15 11 H 0.000000 12 C 2.183498 0.000000 13 H 2.300830 1.104465 0.000000 14 H 2.914041 1.104815 1.778325 0.000000 15 C 4.291260 3.852944 4.768565 4.360182 0.000000 16 C 4.061328 3.486866 4.556045 3.645978 1.511569 17 C 4.539261 3.236192 4.306857 3.109445 2.362358 18 C 4.963310 3.453407 4.348321 3.611876 2.280935 19 O 4.869331 3.872279 4.697058 4.356982 1.391159 20 H 4.833855 4.486420 5.561584 4.540590 2.167907 21 H 5.525654 4.171332 5.227608 3.831097 3.188657 22 O 4.548289 4.611364 5.410161 5.266474 1.205624 23 O 5.744811 3.950979 4.672059 4.016752 3.411662 16 17 18 19 20 16 C 0.000000 17 C 1.438078 0.000000 18 C 2.358319 1.515964 0.000000 19 O 2.364287 2.371859 1.399426 0.000000 20 H 1.098793 2.164991 3.206853 3.157859 0.000000 21 H 2.177220 1.097746 2.151113 3.134851 2.439663 22 O 2.464444 3.542715 3.419693 2.263539 2.818811 23 O 3.541626 2.478219 1.204345 2.259027 4.354019 21 22 23 21 H 0.000000 22 O 4.331350 0.000000 23 O 2.815676 4.478438 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 -0.454387 -1.458501 -0.478691 2 6 0 -1.412974 0.887118 0.232563 3 6 0 -1.206090 0.695805 -1.169626 4 6 0 -0.697407 -0.545586 -1.546776 5 1 0 -0.024427 -2.426783 -0.763960 6 1 0 -1.763718 1.884186 0.522870 7 1 0 -1.404137 1.483813 -1.898450 8 1 0 -0.473063 -0.785625 -2.587177 9 6 0 -2.218751 -0.244468 0.872189 10 1 0 -2.212991 -0.153397 1.975345 11 1 0 -3.268581 -0.138706 0.544182 12 6 0 -1.661682 -1.613741 0.445136 13 1 0 -2.433904 -2.183118 -0.101971 14 1 0 -1.378456 -2.213117 1.328962 15 6 0 0.708372 1.399907 0.063105 16 6 0 0.552818 0.876018 1.472426 17 6 0 1.161496 -0.426763 1.490932 18 6 0 1.642772 -0.680812 0.076019 19 8 0 1.401980 0.462022 -0.694919 20 1 0 0.922068 1.600860 2.211075 21 1 0 1.983878 -0.595580 2.198204 22 8 0 0.348574 2.446021 -0.416187 23 8 0 2.195486 -1.633843 -0.410486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1583994 1.0163507 0.8053672 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 478.9812277797 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= 0.999698 0.007516 -0.006750 0.022406 Ang= 2.82 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) = 0.114142578100 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0024 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=2.67D-01 Max=3.80D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.83D-02 Max=9.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.61D-02 Max=2.16D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.78D-03 Max=4.60D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.14D-04 Max=5.22D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.27D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=3.47D-05 Max=5.29D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=6.90D-06 Max=1.40D-04 NDo= 72 LinEq1: Iter= 8 NonCon= 60 RMS=2.23D-06 Max=4.03D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 30 RMS=4.36D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=7.85D-08 Max=5.63D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 3 RMS=1.42D-08 Max=8.67D-08 NDo= 72 LinEq1: Iter= 12 NonCon= 0 RMS=2.41D-09 Max=1.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 105.03 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 -0.082028933 -0.002182946 0.060800252 2 6 -0.100880000 -0.000290043 0.042681792 3 6 -0.025460827 -0.023465837 -0.034834480 4 6 -0.010384429 0.035876556 -0.045066705 5 1 0.011467500 0.004511534 -0.008453160 6 1 0.008505704 -0.005540013 -0.008351001 7 1 0.010213386 -0.003783954 0.001729000 8 1 0.011095169 0.003210154 0.001194802 9 6 0.039839478 0.017567327 -0.000574159 10 1 0.002044885 -0.002171903 -0.007552177 11 1 -0.007614305 -0.003940881 0.006439058 12 6 0.041616291 -0.017531602 -0.003181048 13 1 -0.007793644 0.004297853 0.006899830 14 1 0.000735083 0.002062670 -0.009672107 15 6 0.009430625 0.018267672 -0.048264148 16 6 0.053387581 0.078236913 -0.004982980 17 6 0.045579432 -0.066110562 0.054240282 18 6 -0.022767984 -0.035217981 -0.038729849 19 8 0.022487442 0.004039108 0.017812529 20 1 -0.030045787 -0.016861806 -0.009638732 21 1 -0.029339076 0.009760241 -0.020785168 22 8 0.041744708 -0.039502967 0.035853587 23 8 0.018167704 0.038770469 0.012434580 ------------------------------------------------------------------- Cartesian Forces: Max 0.100880000 RMS 0.031335470 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059844897 RMS 0.014832231 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 --- -0.01584 -0.01479 -0.00215 0.00081 0.00312 Eigenvalues --- 0.00815 0.01075 0.01110 0.01444 0.01786 Eigenvalues --- 0.01980 0.02231 0.02590 0.02672 0.03033 Eigenvalues --- 0.03197 0.03256 0.03477 0.03792 0.03801 Eigenvalues --- 0.04009 0.04363 0.04587 0.05242 0.05735 Eigenvalues --- 0.06113 0.06904 0.07187 0.08054 0.08546 Eigenvalues --- 0.10336 0.10779 0.11343 0.12678 0.13977 Eigenvalues --- 0.15168 0.17310 0.17661 0.22270 0.26523 Eigenvalues --- 0.28869 0.31154 0.31641 0.32123 0.33890 Eigenvalues --- 0.34379 0.34951 0.35379 0.35933 0.36312 Eigenvalues --- 0.36953 0.37416 0.37758 0.38555 0.40280 Eigenvalues --- 0.41103 0.44327 0.45887 0.57319 0.61687 Eigenvalues --- 0.68613 1.24958 1.257251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D89 D90 D24 A43 1 0.30009 -0.29139 -0.28780 -0.28325 -0.28270 D21 D18 D79 A45 D82 1 -0.28165 -0.25537 0.22628 0.20202 0.17480 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03325 -0.03325 0.01037 -0.01479 2 R2 -0.00108 0.00108 0.01755 -0.01584 3 R3 0.01292 -0.01292 -0.00702 -0.00215 4 R4 -0.55904 0.55904 -0.00287 0.00081 5 R5 0.02850 -0.02850 -0.01291 0.00312 6 R6 -0.00075 0.00075 0.00725 0.00815 7 R7 -0.00021 0.00021 -0.00206 0.01075 8 R8 -0.47647 0.47647 -0.00760 0.01110 9 R9 -0.03427 0.03427 -0.00065 0.01444 10 R10 -0.00167 0.00167 -0.00382 0.01786 11 R11 -0.00154 0.00154 -0.00115 0.01980 12 R12 -0.01381 0.01381 -0.01074 0.02231 13 R13 -0.00378 0.00378 0.00048 0.02590 14 R14 0.02549 -0.02549 -0.00405 0.02672 15 R15 -0.30449 0.30449 0.00236 0.03033 16 R16 -0.00322 0.00322 -0.00112 0.03197 17 R17 -0.00283 0.00283 -0.00590 0.03256 18 R18 0.00824 -0.00824 -0.00573 0.03477 19 R19 0.01188 -0.01188 -0.00820 0.03792 20 R20 -0.00243 0.00243 -0.00321 0.03801 21 R21 0.01846 -0.01846 0.00024 0.04009 22 R22 -0.00538 0.00538 -0.00280 0.04363 23 R23 -0.00624 0.00624 0.00862 0.04587 24 R24 0.00023 -0.00023 -0.00353 0.05242 25 R25 0.00157 -0.00157 -0.00907 0.05735 26 R26 -0.00205 0.00205 -0.01037 0.06113 27 A1 -0.02767 0.02767 -0.00462 0.06904 28 A2 -0.00823 0.00823 -0.00052 0.07187 29 A3 -0.03657 0.03657 0.00439 0.08054 30 A4 -0.01193 0.01193 0.01054 0.08546 31 A5 0.01837 -0.01837 -0.00161 0.10336 32 A6 0.08790 -0.08790 0.00031 0.10779 33 A7 -0.02046 0.02046 -0.00585 0.11343 34 A8 -0.01258 0.01258 0.00094 0.12678 35 A9 -0.03064 0.03064 -0.00114 0.13977 36 A10 -0.00930 0.00930 -0.00083 0.15168 37 A11 0.02567 -0.02567 0.01319 0.17310 38 A12 0.06055 -0.06055 -0.00820 0.17661 39 A13 -0.01489 0.01489 -0.00484 0.22270 40 A14 0.00198 -0.00198 0.00287 0.26523 41 A15 0.01293 -0.01293 -0.00001 0.28869 42 A16 -0.01022 0.01022 -0.00015 0.31154 43 A17 -0.00049 0.00049 0.00113 0.31641 44 A18 0.01092 -0.01092 0.00705 0.32123 45 A19 -0.00922 0.00922 0.00713 0.33890 46 A20 -0.00524 0.00524 -0.00367 0.34379 47 A21 0.00073 -0.00073 0.02231 0.34951 48 A22 0.00923 -0.00923 0.00065 0.35379 49 A23 0.00437 -0.00437 0.01600 0.35933 50 A24 0.00014 -0.00014 -0.00096 0.36312 51 A25 -0.04300 0.04300 0.00519 0.36953 52 A26 -0.03752 0.03752 0.00595 0.37416 53 A27 0.01578 -0.01578 0.01501 0.37758 54 A28 0.00588 -0.00588 0.02391 0.38555 55 A29 -0.00103 0.00103 0.01078 0.40280 56 A30 0.02291 -0.02291 0.01038 0.41103 57 A31 -0.00495 0.00495 -0.00660 0.44327 58 A32 0.00458 -0.00458 -0.02197 0.45887 59 A33 -0.00449 0.00449 -0.00777 0.57319 60 A34 0.00000 0.00000 -0.04435 0.61687 61 A35 0.12049 -0.12049 0.03413 0.68613 62 A36 -0.00386 0.00386 -0.00094 1.24958 63 A37 -0.01997 0.01997 0.04357 1.25725 64 A38 -0.02170 0.02170 0.000001000.00000 65 A39 -0.01224 0.01224 0.000001000.00000 66 A40 -0.00075 0.00075 0.000001000.00000 67 A41 0.04180 -0.04180 0.000001000.00000 68 A42 0.13112 -0.13112 0.000001000.00000 69 A43 -0.02135 0.02135 0.000001000.00000 70 A44 0.02353 -0.02353 0.000001000.00000 71 A45 -0.02066 0.02066 0.000001000.00000 72 A46 -0.03031 0.03031 0.000001000.00000 73 A47 -0.01452 0.01452 0.000001000.00000 74 A48 0.00227 -0.00227 0.000001000.00000 75 A49 0.01260 -0.01260 0.000001000.00000 76 A50 0.00869 -0.00869 0.000001000.00000 77 A51 0.08378 -0.08378 0.000001000.00000 78 D1 -0.00479 0.00479 0.000001000.00000 79 D2 0.00278 -0.00278 0.000001000.00000 80 D3 0.04795 -0.04795 0.000001000.00000 81 D4 0.05553 -0.05553 0.000001000.00000 82 D5 -0.03458 0.03458 0.000001000.00000 83 D6 -0.02701 0.02701 0.000001000.00000 84 D7 -0.05978 0.05978 0.000001000.00000 85 D8 -0.07359 0.07359 0.000001000.00000 86 D9 -0.06754 0.06754 0.000001000.00000 87 D10 -0.00112 0.00112 0.000001000.00000 88 D11 -0.01494 0.01494 0.000001000.00000 89 D12 -0.00888 0.00888 0.000001000.00000 90 D13 -0.05899 0.05899 0.000001000.00000 91 D14 -0.07280 0.07280 0.000001000.00000 92 D15 -0.06675 0.06675 0.000001000.00000 93 D16 0.06674 -0.06674 0.000001000.00000 94 D17 0.07898 -0.07898 0.000001000.00000 95 D18 -0.11796 0.11796 0.000001000.00000 96 D19 0.01827 -0.01827 0.000001000.00000 97 D20 0.03051 -0.03051 0.000001000.00000 98 D21 -0.16643 0.16643 0.000001000.00000 99 D22 0.04124 -0.04124 0.000001000.00000 100 D23 0.05349 -0.05349 0.000001000.00000 101 D24 -0.14345 0.14345 0.000001000.00000 102 D25 -0.00116 0.00116 0.000001000.00000 103 D26 -0.00223 0.00223 0.000001000.00000 104 D27 -0.04817 0.04817 0.000001000.00000 105 D28 -0.04923 0.04923 0.000001000.00000 106 D29 0.00012 -0.00012 0.000001000.00000 107 D30 -0.00094 0.00094 0.000001000.00000 108 D31 0.02590 -0.02590 0.000001000.00000 109 D32 0.02886 -0.02886 0.000001000.00000 110 D33 0.02618 -0.02618 0.000001000.00000 111 D34 -0.02549 0.02549 0.000001000.00000 112 D35 -0.02253 0.02253 0.000001000.00000 113 D36 -0.02521 0.02521 0.000001000.00000 114 D37 0.03079 -0.03079 0.000001000.00000 115 D38 0.03375 -0.03375 0.000001000.00000 116 D39 0.03107 -0.03107 0.000001000.00000 117 D40 0.03753 -0.03753 0.000001000.00000 118 D41 0.02092 -0.02092 0.000001000.00000 119 D42 0.12126 -0.12126 0.000001000.00000 120 D43 0.05939 -0.05939 0.000001000.00000 121 D44 0.04278 -0.04278 0.000001000.00000 122 D45 0.14313 -0.14313 0.000001000.00000 123 D46 0.04544 -0.04544 0.000001000.00000 124 D47 0.02883 -0.02883 0.000001000.00000 125 D48 0.12917 -0.12917 0.000001000.00000 126 D49 0.01525 -0.01525 0.000001000.00000 127 D50 0.00796 -0.00796 0.000001000.00000 128 D51 0.01610 -0.01610 0.000001000.00000 129 D52 0.00881 -0.00881 0.000001000.00000 130 D53 0.03455 -0.03455 0.000001000.00000 131 D54 0.04042 -0.04042 0.000001000.00000 132 D55 0.03218 -0.03218 0.000001000.00000 133 D56 0.02388 -0.02388 0.000001000.00000 134 D57 0.02883 -0.02883 0.000001000.00000 135 D58 0.02142 -0.02142 0.000001000.00000 136 D59 0.03207 -0.03207 0.000001000.00000 137 D60 0.03703 -0.03703 0.000001000.00000 138 D61 0.02961 -0.02961 0.000001000.00000 139 D62 0.01792 -0.01792 0.000001000.00000 140 D63 0.02288 -0.02288 0.000001000.00000 141 D64 0.01546 -0.01546 0.000001000.00000 142 D65 0.08596 -0.08596 0.000001000.00000 143 D66 -0.02334 0.02334 0.000001000.00000 144 D67 0.00129 -0.00129 0.000001000.00000 145 D68 -0.02367 0.02367 0.000001000.00000 146 D69 -0.02846 0.02846 0.000001000.00000 147 D70 -0.00383 0.00383 0.000001000.00000 148 D71 -0.02879 0.02879 0.000001000.00000 149 D72 -0.00455 0.00455 0.000001000.00000 150 D73 -0.00002 0.00002 0.000001000.00000 151 D74 -0.02063 0.02063 0.000001000.00000 152 D75 0.12613 -0.12613 0.000001000.00000 153 D76 0.09115 -0.09115 0.000001000.00000 154 D77 -0.14436 0.14436 0.000001000.00000 155 D78 0.00239 -0.00239 0.000001000.00000 156 D79 -0.03259 0.03259 0.000001000.00000 157 D80 -0.11002 0.11002 0.000001000.00000 158 D81 0.03673 -0.03673 0.000001000.00000 159 D82 0.00175 -0.00175 0.000001000.00000 160 D83 0.10491 -0.10491 0.000001000.00000 161 D84 0.06456 -0.06456 0.000001000.00000 162 D85 0.07489 -0.07489 0.000001000.00000 163 D86 0.08421 -0.08421 0.000001000.00000 164 D87 -0.00571 0.00571 0.000001000.00000 165 D88 0.00360 -0.00360 0.000001000.00000 166 D89 0.02344 -0.02344 0.000001000.00000 167 D90 0.03276 -0.03276 0.000001000.00000 168 D91 0.00706 -0.00706 0.000001000.00000 169 D92 -0.00085 0.00085 0.000001000.00000 RFO step: Lambda0=5.343576918D-03 Lambda=-4.14138704D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.04181223 RMS(Int)= 0.00376090 Iteration 2 RMS(Cart)= 0.00270966 RMS(Int)= 0.00235638 Iteration 3 RMS(Cart)= 0.00003717 RMS(Int)= 0.00235615 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00235615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69462 -0.04492 0.00000 -0.03592 -0.03535 2.65927 R2 2.07338 0.00492 0.00000 0.00221 0.00221 2.07559 R3 2.88771 -0.02203 0.00000 -0.01355 -0.01462 2.87309 R4 5.19416 0.03171 0.00000 -0.06964 -0.06850 5.12566 R5 2.70273 -0.02486 0.00000 -0.04346 -0.04556 2.65717 R6 2.07134 0.00592 0.00000 0.00272 0.00272 2.07406 R7 2.89003 -0.02865 0.00000 -0.01967 -0.01751 2.87253 R8 4.39203 0.05984 0.00000 0.04876 0.04996 4.44199 R9 2.63348 0.03391 0.00000 0.02871 0.02694 2.66042 R10 2.06263 0.00468 0.00000 0.00229 0.00229 2.06492 R11 2.06178 0.00406 0.00000 0.00206 0.00206 2.06384 R12 2.09178 0.00480 0.00000 0.00163 0.00094 2.09272 R13 2.08806 0.01046 0.00000 0.00684 0.00684 2.09490 R14 2.90773 -0.01661 0.00000 -0.00215 -0.00157 2.90616 R15 6.80343 -0.00585 0.00000 -0.19261 -0.19395 6.60948 R16 2.08714 0.01096 0.00000 0.00677 0.00677 2.09391 R17 2.08780 0.00977 0.00000 0.00503 0.00503 2.09283 R18 2.85645 0.01383 0.00000 -0.00379 -0.00391 2.85255 R19 2.62891 0.00595 0.00000 0.01003 0.00955 2.63846 R20 2.27830 0.05572 0.00000 0.00359 0.00359 2.28188 R21 2.71757 -0.03874 0.00000 -0.04871 -0.04793 2.66964 R22 2.07642 0.00427 0.00000 -0.00129 -0.00029 2.07613 R23 2.86476 -0.01073 0.00000 0.00291 0.00325 2.86801 R24 2.07444 -0.00045 0.00000 -0.00204 -0.00204 2.07240 R25 2.64453 0.00581 0.00000 0.00251 0.00234 2.64687 R26 2.27588 0.04220 0.00000 0.00364 0.00364 2.27953 A1 2.02310 0.00591 0.00000 0.01418 0.01245 2.03556 A2 1.96409 0.00455 0.00000 0.02762 0.02712 1.99121 A3 1.97864 0.00100 0.00000 -0.04456 -0.04489 1.93375 A4 1.95750 -0.00037 0.00000 -0.00120 -0.00057 1.95692 A5 1.86210 -0.00391 0.00000 -0.01025 -0.01062 1.85148 A6 1.64024 -0.01089 0.00000 0.00864 0.01031 1.65055 A7 2.01266 0.00698 0.00000 0.01833 0.01744 2.03011 A8 1.96847 -0.00003 0.00000 0.03786 0.03647 2.00494 A9 1.98234 -0.00211 0.00000 -0.03877 -0.03755 1.94479 A10 1.97544 0.00024 0.00000 0.00159 0.00062 1.97606 A11 1.70490 -0.00325 0.00000 -0.00663 -0.00655 1.69835 A12 1.79157 -0.00371 0.00000 -0.02796 -0.02774 1.76383 A13 2.02338 0.00163 0.00000 0.00389 0.00233 2.02571 A14 2.13155 -0.00272 0.00000 0.00617 0.00687 2.13842 A15 2.12778 0.00096 0.00000 -0.01051 -0.00977 2.11801 A16 2.01507 -0.00489 0.00000 0.00385 0.00492 2.01999 A17 2.13930 0.00076 0.00000 0.00635 0.00580 2.14510 A18 2.12835 0.00413 0.00000 -0.01058 -0.01122 2.11713 A19 1.93178 0.00095 0.00000 0.00399 0.00453 1.93631 A20 1.88138 -0.00233 0.00000 -0.01257 -0.01280 1.86858 A21 1.93009 0.00201 0.00000 0.01133 0.01151 1.94161 A22 1.86807 -0.00129 0.00000 0.00359 0.00333 1.87140 A23 1.92615 0.00032 0.00000 -0.00312 -0.00359 1.92256 A24 1.92492 0.00017 0.00000 -0.00377 -0.00356 1.92136 A25 1.68089 0.00792 0.00000 0.03649 0.03647 1.71736 A26 1.94273 0.00933 0.00000 -0.00154 -0.00374 1.93899 A27 1.88104 -0.00712 0.00000 -0.00249 -0.00195 1.87910 A28 1.91368 0.00060 0.00000 0.00425 0.00500 1.91868 A29 1.92102 -0.00014 0.00000 -0.00597 -0.00588 1.91514 A30 1.93217 -0.00530 0.00000 0.00666 0.00780 1.93997 A31 1.87113 0.00232 0.00000 -0.00114 -0.00146 1.86967 A32 1.90252 0.00172 0.00000 -0.00208 -0.00224 1.90028 A33 2.26617 0.01427 0.00000 0.00860 0.00859 2.27476 A34 2.11432 -0.01620 0.00000 -0.00688 -0.00690 2.10742 A35 1.14615 0.04831 0.00000 0.01919 0.02218 1.16833 A36 1.94893 -0.01200 0.00000 -0.02236 -0.02257 1.92636 A37 2.26490 -0.01101 0.00000 -0.02781 -0.02967 2.23523 A38 1.85711 -0.00490 0.00000 0.00372 0.00405 1.86116 A39 1.94287 -0.02695 0.00000 0.01832 0.01734 1.96021 A40 2.03389 0.01739 0.00000 0.03211 0.03110 2.06499 A41 1.65289 0.01228 0.00000 0.03923 0.03856 1.69145 A42 0.99431 0.03101 0.00000 0.04058 0.04443 1.03873 A43 2.57621 -0.01782 0.00000 -0.10875 -0.11177 2.46444 A44 1.84853 0.01515 0.00000 0.01358 0.01263 1.86116 A45 2.05408 0.00551 0.00000 0.06932 0.06316 2.11725 A46 1.91531 -0.02864 0.00000 -0.00371 0.00378 1.91909 A47 1.89937 -0.00037 0.00000 -0.00941 -0.00887 1.89050 A48 2.28543 0.01053 0.00000 0.01055 0.01026 2.29569 A49 2.09747 -0.01097 0.00000 -0.00154 -0.00186 2.09561 A50 1.91365 -0.01237 0.00000 -0.00787 -0.00806 1.90559 A51 0.85253 0.00990 0.00000 0.06014 0.06156 0.91408 D1 -3.10946 -0.00261 0.00000 0.00321 0.00522 -3.10425 D2 -0.00001 -0.00261 0.00000 -0.01037 -0.00917 -0.00918 D3 0.88800 -0.01238 0.00000 -0.03650 -0.03532 0.85268 D4 -2.28573 -0.01237 0.00000 -0.05008 -0.04971 -2.33544 D5 -0.94696 -0.00220 0.00000 -0.03814 -0.03743 -0.98439 D6 2.16250 -0.00219 0.00000 -0.05172 -0.05181 2.11068 D7 -0.85787 0.00386 0.00000 0.01446 0.01494 -0.84293 D8 1.25023 0.00475 0.00000 0.00456 0.00424 1.25446 D9 -3.00174 0.00386 0.00000 0.00409 0.00409 -2.99766 D10 3.10697 -0.00854 0.00000 -0.03069 -0.02946 3.07751 D11 -1.06812 -0.00765 0.00000 -0.04059 -0.04017 -1.10829 D12 0.96310 -0.00855 0.00000 -0.04106 -0.04032 0.92278 D13 1.19014 0.00084 0.00000 -0.02309 -0.02235 1.16779 D14 -2.98495 0.00172 0.00000 -0.03298 -0.03305 -3.01800 D15 -0.95373 0.00083 0.00000 -0.03345 -0.03320 -0.98694 D16 0.70921 -0.00173 0.00000 0.04851 0.04792 0.75712 D17 -1.13981 -0.00874 0.00000 0.06192 0.05971 -1.08010 D18 -2.43432 -0.02287 0.00000 -0.12607 -0.11624 -2.55056 D19 2.95716 0.00365 0.00000 0.02634 0.02487 2.98203 D20 1.10814 -0.00336 0.00000 0.03975 0.03667 1.14481 D21 -0.18637 -0.01749 0.00000 -0.14823 -0.13928 -0.32565 D22 -1.32671 -0.00151 0.00000 0.02599 0.02565 -1.30106 D23 3.10746 -0.00852 0.00000 0.03940 0.03744 -3.13828 D24 1.81295 -0.02265 0.00000 -0.14858 -0.13851 1.67444 D25 3.08838 -0.00197 0.00000 -0.01082 -0.01112 3.07726 D26 -0.02069 0.00210 0.00000 0.00483 0.00491 -0.01578 D27 -0.88832 0.00530 0.00000 0.04833 0.04859 -0.83973 D28 2.28580 0.00938 0.00000 0.06398 0.06461 2.35041 D29 1.14087 -0.00094 0.00000 0.01210 0.01169 1.15256 D30 -1.96819 0.00314 0.00000 0.02775 0.02771 -1.94048 D31 2.97451 -0.00324 0.00000 -0.05654 -0.05613 2.91838 D32 -1.27112 -0.00563 0.00000 -0.05738 -0.05715 -1.32826 D33 0.83439 -0.00569 0.00000 -0.06312 -0.06275 0.77164 D34 -0.98400 0.00718 0.00000 0.00901 0.00925 -0.97475 D35 1.05356 0.00479 0.00000 0.00817 0.00824 1.06180 D36 -3.12412 0.00474 0.00000 0.00242 0.00263 -3.12149 D37 0.83452 0.00171 0.00000 -0.01195 -0.01163 0.82289 D38 2.87208 -0.00068 0.00000 -0.01279 -0.01264 2.85943 D39 -1.30560 -0.00074 0.00000 -0.01853 -0.01825 -1.32385 D40 0.53645 0.01146 0.00000 0.04144 0.04198 0.57843 D41 -1.18885 -0.00368 0.00000 0.02197 0.02176 -1.16709 D42 2.25051 0.01643 0.00000 0.09032 0.09058 2.34109 D43 -1.59259 0.00613 0.00000 0.04065 0.04106 -1.55154 D44 2.96529 -0.00902 0.00000 0.02117 0.02083 2.98612 D45 0.12147 0.01110 0.00000 0.08952 0.08965 0.21112 D46 2.66706 0.00786 0.00000 0.04831 0.04921 2.71627 D47 0.94176 -0.00729 0.00000 0.02883 0.02898 0.97074 D48 -1.90206 0.01283 0.00000 0.09718 0.09780 -1.80426 D49 0.00177 0.00283 0.00000 0.00354 0.00374 0.00551 D50 -3.10791 0.00289 0.00000 0.01669 0.01754 -3.09037 D51 3.11091 -0.00131 0.00000 -0.01174 -0.01174 3.09917 D52 0.00123 -0.00125 0.00000 0.00141 0.00205 0.00329 D53 -0.46593 -0.00616 0.00000 -0.00748 -0.00771 -0.47364 D54 -2.51170 -0.00313 0.00000 0.00332 0.00324 -2.50846 D55 1.67648 -0.00273 0.00000 0.00748 0.00757 1.68405 D56 0.01309 -0.00268 0.00000 0.03323 0.03309 0.04618 D57 -2.07137 0.00034 0.00000 0.04123 0.04167 -2.02970 D58 2.14632 0.00084 0.00000 0.04225 0.04236 2.18868 D59 -2.13031 -0.00548 0.00000 0.02256 0.02188 -2.10843 D60 2.06842 -0.00246 0.00000 0.03056 0.03046 2.09888 D61 0.00292 -0.00196 0.00000 0.03159 0.03115 0.03407 D62 2.09245 -0.00420 0.00000 0.02239 0.02217 2.11462 D63 0.00799 -0.00117 0.00000 0.03039 0.03075 0.03874 D64 -2.05751 -0.00068 0.00000 0.03142 0.03144 -2.02607 D65 -0.50859 -0.00730 0.00000 0.01813 0.01844 -0.49015 D66 -1.88764 0.00768 0.00000 0.00037 0.00008 -1.88757 D67 -0.02341 0.00448 0.00000 -0.02261 -0.02238 -0.04579 D68 2.20949 0.00475 0.00000 0.03326 0.03332 2.24281 D69 1.27389 0.02045 0.00000 0.02205 0.02173 1.29562 D70 3.13813 0.01726 0.00000 -0.00093 -0.00073 3.13740 D71 -0.91216 0.01752 0.00000 0.05494 0.05497 -0.85719 D72 0.06717 0.00245 0.00000 0.02916 0.02882 0.09598 D73 -3.09231 -0.00863 0.00000 0.00992 0.00982 -3.08250 D74 0.19875 0.00483 0.00000 -0.02679 -0.02799 0.17076 D75 1.19284 0.03939 0.00000 0.02561 0.02843 1.22127 D76 -2.94167 0.01766 0.00000 0.07907 0.09238 -2.84929 D77 -1.01963 -0.04423 0.00000 -0.04512 -0.04928 -1.06891 D78 -0.02553 -0.00967 0.00000 0.00729 0.00714 -0.01839 D79 2.12314 -0.03140 0.00000 0.06075 0.07109 2.19423 D80 3.08554 -0.01689 0.00000 -0.09501 -0.09948 2.98606 D81 -2.20355 0.01767 0.00000 -0.04260 -0.04306 -2.24661 D82 -0.05488 -0.00406 0.00000 0.01086 0.02090 -0.03399 D83 2.24282 0.02259 0.00000 -0.01049 -0.00957 2.23325 D84 -1.90658 0.00687 0.00000 0.03483 0.03716 -1.86942 D85 1.55380 0.02762 0.00000 0.06321 0.06361 1.61742 D86 -1.63481 0.00651 0.00000 0.05260 0.05266 -1.58216 D87 0.06676 0.01206 0.00000 0.00991 0.01000 0.07676 D88 -3.12185 -0.00905 0.00000 -0.00070 -0.00096 -3.12281 D89 -2.16728 0.01334 0.00000 -0.08298 -0.08204 -2.24932 D90 0.92729 -0.00777 0.00000 -0.09359 -0.09300 0.83429 D91 -0.08347 -0.00832 0.00000 -0.02373 -0.02350 -0.10696 D92 3.09921 0.00948 0.00000 -0.01488 -0.01444 3.08477 Item Value Threshold Converged? Maximum Force 0.059845 0.000450 NO RMS Force 0.014832 0.000300 NO Maximum Displacement 0.198003 0.001800 NO RMS Displacement 0.042324 0.001200 NO Predicted change in Energy=-3.743955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185219 1.335987 0.200389 2 6 0 -1.186765 -1.300488 0.238060 3 6 0 -1.007440 -0.667108 1.480568 4 6 0 -1.002586 0.740596 1.462306 5 1 0 -1.147701 2.433085 0.163607 6 1 0 -1.128728 -2.396497 0.237740 7 1 0 -0.834374 -1.224321 2.404460 8 1 0 -0.822589 1.319240 2.370893 9 6 0 -2.338711 -0.761095 -0.594229 10 1 0 -2.284707 -1.135983 -1.634864 11 1 0 -3.274086 -1.157604 -0.150625 12 6 0 -2.360429 0.776598 -0.585422 13 1 0 -3.290130 1.134789 -0.100528 14 1 0 -2.352939 1.182277 -1.615896 15 6 0 1.032419 -0.985432 0.254886 16 6 0 0.631418 -0.904358 -1.198119 17 6 0 0.686127 0.460854 -1.557227 18 6 0 1.097298 1.222013 -0.310253 19 8 0 1.368370 0.293579 0.702855 20 1 0 1.172900 -1.629226 -1.821313 21 1 0 1.277884 0.801079 -2.415567 22 8 0 1.126079 -1.940591 0.987694 23 8 0 1.261081 2.400213 -0.109968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.636745 0.000000 3 C 2.383874 1.406113 0.000000 4 C 1.407224 2.387200 1.407831 0.000000 5 H 1.098355 3.734520 3.371240 2.138270 0.000000 6 H 3.733099 1.097545 2.133101 3.369989 4.830189 7 H 3.396499 2.196195 1.092710 2.185600 4.300723 8 H 2.200652 3.397731 2.184589 1.092135 2.493684 9 C 2.521848 1.520075 2.466962 2.875699 3.492221 10 H 3.269199 2.177242 3.399584 3.841594 4.155181 11 H 3.271784 2.128003 2.835323 3.371115 4.184890 12 C 1.520372 2.523864 2.860626 2.457279 2.185338 13 H 2.135809 3.235639 3.310192 2.798338 2.518996 14 H 2.164737 3.310776 3.849505 3.390260 2.486715 15 C 3.210900 2.241500 2.400969 2.928870 4.055554 16 C 3.205486 2.350599 3.149207 3.528980 4.019713 17 C 2.712380 3.135778 3.656318 3.470963 3.195918 18 C 2.341716 3.446825 3.347498 2.789846 2.594468 19 O 2.803552 3.047261 2.678102 2.529431 3.346474 20 H 4.294240 3.149144 4.072097 4.596841 5.082074 21 H 3.632662 4.187221 4.749542 4.499122 3.898596 22 O 4.086308 2.514147 2.533099 3.456188 4.997824 23 O 2.685756 4.450648 4.133335 3.217229 2.424491 6 7 8 9 10 6 H 0.000000 7 H 2.480991 0.000000 8 H 4.295436 2.543810 0.000000 9 C 2.197902 3.386702 3.926624 0.000000 10 H 2.536106 4.292716 4.920570 1.107420 0.000000 11 H 2.507637 3.533427 4.301470 1.108571 1.783902 12 C 3.501887 3.907930 3.376272 1.537872 2.182894 13 H 4.154042 4.227423 3.497242 2.177916 2.919156 14 H 4.212160 4.925548 4.272613 2.195610 2.319341 15 C 2.581077 2.857036 3.637314 3.483654 3.820622 16 C 2.717772 3.902499 4.449311 3.034283 2.957732 17 C 3.831457 4.565819 4.294552 3.401495 3.373687 18 C 4.283586 4.133470 3.299085 3.977376 4.330439 19 O 3.699776 3.170420 2.938475 4.066597 4.566568 20 H 3.182122 4.695770 5.500002 3.819790 3.497584 21 H 4.801700 5.638843 5.252683 4.340210 4.129620 22 O 2.419595 2.522627 4.041912 3.987288 4.377062 23 O 5.370338 4.883701 3.415385 4.815277 5.234750 11 12 13 14 15 11 H 0.000000 12 C 2.182878 0.000000 13 H 2.292997 1.108047 0.000000 14 H 2.910426 1.107479 1.782393 0.000000 15 C 4.328980 3.914369 4.827638 4.433897 0.000000 16 C 4.051461 3.485994 4.554269 3.665374 1.509503 17 C 4.503467 3.213347 4.287980 3.124070 2.344230 18 C 4.979664 3.497140 4.393304 3.689230 2.279563 19 O 4.938294 3.974532 4.801529 4.473760 1.396212 20 H 4.773815 4.449700 5.524447 4.514231 2.178259 21 H 5.448562 4.072757 5.132009 3.737333 3.222297 22 O 4.611972 4.691860 5.490455 5.351126 1.207521 23 O 5.764326 3.997189 4.723866 4.100284 3.412917 16 17 18 19 20 16 C 0.000000 17 C 1.412712 0.000000 18 C 2.350915 1.517686 0.000000 19 O 2.364709 2.366729 1.400663 0.000000 20 H 1.098640 2.162204 3.227783 3.179121 0.000000 21 H 2.192856 1.096667 2.154564 3.160744 2.504106 22 O 2.469057 3.526630 3.418707 2.265249 2.826599 23 O 3.535639 2.487217 1.206273 2.260553 4.378683 21 22 23 21 H 0.000000 22 O 4.372869 0.000000 23 O 2.805941 4.479472 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 -0.638448 -1.439708 -0.455169 2 6 0 -1.341109 1.030779 0.140972 3 6 0 -1.058924 0.780819 -1.213666 4 6 0 -0.679957 -0.536738 -1.533688 5 1 0 -0.309550 -2.462805 -0.682065 6 1 0 -1.575949 2.069786 0.405398 7 1 0 -1.083595 1.565770 -1.973441 8 1 0 -0.395915 -0.814231 -2.551076 9 6 0 -2.268162 0.020987 0.797875 10 1 0 -2.266583 0.139930 1.898888 11 1 0 -3.295028 0.244563 0.445045 12 6 0 -1.881576 -1.418709 0.419888 13 1 0 -2.704719 -1.888621 -0.154034 14 1 0 -1.718204 -2.038784 1.322842 15 6 0 0.878796 1.337022 0.090378 16 6 0 0.582576 0.810534 1.473730 17 6 0 1.014338 -0.534403 1.495658 18 6 0 1.553483 -0.840317 0.110339 19 8 0 1.520514 0.338693 -0.645111 20 1 0 0.941100 1.485864 2.262653 21 1 0 1.714900 -0.895681 2.258135 22 8 0 0.681091 2.427135 -0.389906 23 8 0 2.014325 -1.849251 -0.363764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1525900 1.0164262 0.7942900 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 478.1367660548 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= 0.998227 0.004231 0.018774 0.056332 Ang= 6.83 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) = 0.771196961011E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0016 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=2.66D-01 Max=3.93D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.11D-02 Max=7.38D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.26D-02 Max=1.66D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.87D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.45D-04 Max=4.11D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.68D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.25D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=4.27D-06 Max=7.41D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.22D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.65D-07 Max=2.48D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=4.59D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=7.50D-09 Max=6.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.21 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 -0.072604773 0.004611921 0.051735460 2 6 -0.087832873 -0.006450553 0.035652548 3 6 -0.020015131 -0.014133293 -0.024045286 4 6 -0.009023189 0.024653911 -0.035893271 5 1 0.011329753 0.003803337 -0.008071366 6 1 0.008433323 -0.004879071 -0.007643613 7 1 0.009832791 -0.002798265 0.001241857 8 1 0.010780307 0.002511677 0.000503224 9 6 0.033213166 0.017310309 -0.001280853 10 1 0.002037101 -0.002487516 -0.007171694 11 1 -0.006789093 -0.003244662 0.004694602 12 6 0.037029862 -0.017401234 -0.003391395 13 1 -0.006370506 0.003765825 0.005575644 14 1 0.000722736 0.000850001 -0.007952053 15 6 0.006176349 0.014494308 -0.038009800 16 6 0.052018863 0.061193374 -0.005233429 17 6 0.045513036 -0.046242890 0.040683162 18 6 -0.021387814 -0.030847470 -0.031816114 19 8 0.017195555 0.002546881 0.015427460 20 1 -0.029531708 -0.014506932 -0.007635276 21 1 -0.029319456 0.007076447 -0.017014466 22 8 0.032361370 -0.031398502 0.028581094 23 8 0.016230330 0.031572401 0.011063566 ------------------------------------------------------------------- Cartesian Forces: Max 0.087832873 RMS 0.026290909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051210637 RMS 0.011947058 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 --- -0.01898 -0.00351 0.00038 0.00266 0.00438 Eigenvalues --- 0.00911 0.01083 0.01333 0.01436 0.01815 Eigenvalues --- 0.01909 0.02195 0.02548 0.02583 0.02985 Eigenvalues --- 0.03217 0.03279 0.03523 0.03742 0.03846 Eigenvalues --- 0.04088 0.04462 0.04577 0.05262 0.05598 Eigenvalues --- 0.05821 0.06124 0.07209 0.08104 0.08483 Eigenvalues --- 0.10475 0.10891 0.11349 0.12354 0.14037 Eigenvalues --- 0.14189 0.16903 0.16982 0.23078 0.27487 Eigenvalues --- 0.29381 0.31088 0.31544 0.33008 0.33921 Eigenvalues --- 0.34098 0.35506 0.35794 0.36173 0.36243 Eigenvalues --- 0.36912 0.37270 0.37621 0.38991 0.39606 Eigenvalues --- 0.42441 0.46890 0.47898 0.56028 0.59634 Eigenvalues --- 0.67228 1.23650 1.243381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D75 A42 D77 1 0.59382 0.45539 -0.17336 -0.15271 0.14269 A35 D21 D76 D71 D69 1 -0.13635 0.13262 -0.12459 0.12231 0.12173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04063 -0.04151 0.01254 -0.01898 2 R2 -0.00157 0.00079 0.02615 -0.00351 3 R3 0.01519 -0.00485 -0.00637 0.00038 4 R4 -0.56010 0.59382 -0.01130 0.00266 5 R5 0.03610 -0.05177 -0.02391 0.00438 6 R6 -0.00131 0.00020 -0.02294 0.00911 7 R7 0.00607 -0.01391 -0.00269 0.01083 8 R8 -0.48664 0.45539 -0.00946 0.01333 9 R9 -0.04107 0.04647 -0.00320 0.01436 10 R10 -0.00218 -0.00063 -0.00369 0.01815 11 R11 -0.00199 -0.00105 -0.00880 0.01909 12 R12 -0.01324 0.00086 -0.01691 0.02195 13 R13 -0.00515 0.00124 -0.00405 0.02548 14 R14 0.02539 -0.00026 -0.00720 0.02583 15 R15 -0.29861 0.10067 0.00348 0.02985 16 R16 -0.00459 0.00035 0.00276 0.03217 17 R17 -0.00384 -0.00005 -0.01233 0.03279 18 R18 0.00774 -0.02429 0.00668 0.03523 19 R19 0.00994 0.00637 0.01846 0.03742 20 R20 -0.00322 -0.00130 0.00303 0.03846 21 R21 0.02998 -0.04128 -0.00181 0.04088 22 R22 -0.00294 -0.00035 -0.00768 0.04462 23 R23 -0.00589 -0.00311 0.01356 0.04577 24 R24 0.00049 0.00388 -0.01412 0.05262 25 R25 0.00190 0.00307 -0.02175 0.05598 26 R26 -0.00282 -0.00610 -0.00173 0.05821 27 A1 -0.03018 -0.00176 -0.01045 0.06124 28 A2 -0.01158 0.03420 0.00012 0.07209 29 A3 -0.03028 0.02410 0.00457 0.08104 30 A4 -0.00910 -0.00269 0.01321 0.08483 31 A5 0.01982 0.01595 0.00174 0.10475 32 A6 0.08573 -0.08515 -0.00057 0.10891 33 A7 -0.02298 0.00703 -0.00758 0.11349 34 A8 -0.01706 0.04630 0.00129 0.12354 35 A9 -0.02404 0.03661 -0.00357 0.14037 36 A10 -0.00712 0.00666 -0.00405 0.14189 37 A11 0.02986 -0.03885 -0.01255 0.16903 38 A12 0.06115 -0.08462 0.02170 0.16982 39 A13 -0.01529 0.00848 -0.00007 0.23078 40 A14 0.00058 0.00979 0.00533 0.27487 41 A15 0.01487 -0.01889 -0.00417 0.29381 42 A16 -0.00946 0.00286 -0.00386 0.31088 43 A17 -0.00239 0.01374 0.00296 0.31544 44 A18 0.01222 -0.01740 0.00687 0.33008 45 A19 -0.00896 -0.00005 0.00039 0.33921 46 A20 -0.00270 -0.01024 0.00690 0.34098 47 A21 -0.00159 0.00733 -0.00162 0.35506 48 A22 0.00819 0.00469 0.01362 0.35794 49 A23 0.00364 0.00542 0.01722 0.36173 50 A24 0.00165 -0.00784 0.02022 0.36243 51 A25 -0.04879 0.09488 0.01086 0.36912 52 A26 -0.03604 0.00721 0.00469 0.37270 53 A27 0.01537 -0.00374 0.02210 0.37621 54 A28 0.00528 -0.00052 0.03080 0.38991 55 A29 0.00025 -0.00735 -0.02777 0.39606 56 A30 0.02079 0.00425 -0.04728 0.42441 57 A31 -0.00460 -0.00046 -0.03751 0.46890 58 A32 0.00329 -0.01009 -0.01688 0.47898 59 A33 -0.00524 -0.01274 -0.08208 0.56028 60 A34 0.00223 0.01910 0.01822 0.59634 61 A35 0.12827 -0.13635 0.01024 0.67228 62 A36 0.00001 0.00903 -0.01096 1.23650 63 A37 -0.02110 0.03726 0.06574 1.24338 64 A38 -0.01936 0.01049 0.000001000.00000 65 A39 -0.01408 0.05448 0.000001000.00000 66 A40 -0.00943 -0.02203 0.000001000.00000 67 A41 0.03759 -0.04834 0.000001000.00000 68 A42 0.14047 -0.15271 0.000001000.00000 69 A43 -0.01862 0.11461 0.000001000.00000 70 A44 0.01785 0.01117 0.000001000.00000 71 A45 -0.03810 -0.04742 0.000001000.00000 72 A46 -0.01890 0.05374 0.000001000.00000 73 A47 -0.01129 -0.02038 0.000001000.00000 74 A48 -0.00063 -0.00150 0.000001000.00000 75 A49 0.01248 0.01951 0.000001000.00000 76 A50 0.01095 0.00235 0.000001000.00000 77 A51 0.08331 -0.06496 0.000001000.00000 78 D1 -0.00475 -0.01487 0.000001000.00000 79 D2 0.00462 -0.03469 0.000001000.00000 80 D3 0.05508 -0.04672 0.000001000.00000 81 D4 0.06446 -0.06654 0.000001000.00000 82 D5 -0.02557 0.02507 0.000001000.00000 83 D6 -0.01619 0.00525 0.000001000.00000 84 D7 -0.06115 0.04315 0.000001000.00000 85 D8 -0.07250 0.03606 0.000001000.00000 86 D9 -0.06651 0.03312 0.000001000.00000 87 D10 0.00575 0.01333 0.000001000.00000 88 D11 -0.00560 0.00624 0.000001000.00000 89 D12 0.00040 0.00331 0.000001000.00000 90 D13 -0.05341 0.03545 0.000001000.00000 91 D14 -0.06476 0.02836 0.000001000.00000 92 D15 -0.05876 0.02542 0.000001000.00000 93 D16 0.05855 -0.03399 0.000001000.00000 94 D17 0.06443 -0.08019 0.000001000.00000 95 D18 -0.09978 0.10789 0.000001000.00000 96 D19 0.01474 -0.00927 0.000001000.00000 97 D20 0.02063 -0.05547 0.000001000.00000 98 D21 -0.14359 0.13262 0.000001000.00000 99 D22 0.03975 -0.03873 0.000001000.00000 100 D23 0.04563 -0.08494 0.000001000.00000 101 D24 -0.11859 0.10315 0.000001000.00000 102 D25 0.00154 -0.00084 0.000001000.00000 103 D26 -0.00240 0.01407 0.000001000.00000 104 D27 -0.05689 0.07273 0.000001000.00000 105 D28 -0.06082 0.08764 0.000001000.00000 106 D29 -0.00633 0.01955 0.000001000.00000 107 D30 -0.01027 0.03446 0.000001000.00000 108 D31 0.03632 -0.05488 0.000001000.00000 109 D32 0.03976 -0.05525 0.000001000.00000 110 D33 0.03915 -0.06701 0.000001000.00000 111 D34 -0.02714 0.01584 0.000001000.00000 112 D35 -0.02371 0.01546 0.000001000.00000 113 D36 -0.02431 0.00371 0.000001000.00000 114 D37 0.03411 -0.06708 0.000001000.00000 115 D38 0.03755 -0.06746 0.000001000.00000 116 D39 0.03694 -0.07921 0.000001000.00000 117 D40 0.03870 -0.04691 0.000001000.00000 118 D41 0.02181 -0.01426 0.000001000.00000 119 D42 0.11806 -0.08403 0.000001000.00000 120 D43 0.05834 -0.04839 0.000001000.00000 121 D44 0.04145 -0.01574 0.000001000.00000 122 D45 0.13770 -0.08552 0.000001000.00000 123 D46 0.04311 -0.02467 0.000001000.00000 124 D47 0.02622 0.00798 0.000001000.00000 125 D48 0.12247 -0.06179 0.000001000.00000 126 D49 0.01353 -0.01550 0.000001000.00000 127 D50 0.00472 0.00309 0.000001000.00000 128 D51 0.01700 -0.02937 0.000001000.00000 129 D52 0.00819 -0.01078 0.000001000.00000 130 D53 0.03123 -0.02803 0.000001000.00000 131 D54 0.03451 -0.01846 0.000001000.00000 132 D55 0.02554 -0.01489 0.000001000.00000 133 D56 0.01614 0.01268 0.000001000.00000 134 D57 0.01939 0.01753 0.000001000.00000 135 D58 0.01211 0.02013 0.000001000.00000 136 D59 0.02613 0.00381 0.000001000.00000 137 D60 0.02938 0.00865 0.000001000.00000 138 D61 0.02210 0.01125 0.000001000.00000 139 D62 0.01285 -0.00047 0.000001000.00000 140 D63 0.01610 0.00437 0.000001000.00000 141 D64 0.00882 0.00697 0.000001000.00000 142 D65 0.08721 -0.05506 0.000001000.00000 143 D66 -0.02638 0.01545 0.000001000.00000 144 D67 0.00519 -0.00451 0.000001000.00000 145 D68 -0.03347 0.01603 0.000001000.00000 146 D69 -0.03467 0.12173 0.000001000.00000 147 D70 -0.00310 0.10177 0.000001000.00000 148 D71 -0.04176 0.12231 0.000001000.00000 149 D72 -0.01044 0.04092 0.000001000.00000 150 D73 -0.00331 -0.05414 0.000001000.00000 151 D74 -0.02069 -0.00027 0.000001000.00000 152 D75 0.13575 -0.17336 0.000001000.00000 153 D76 0.09468 -0.12459 0.000001000.00000 154 D77 -0.15402 0.14269 0.000001000.00000 155 D78 0.00242 -0.03040 0.000001000.00000 156 D79 -0.03866 0.01837 0.000001000.00000 157 D80 -0.10939 0.07512 0.000001000.00000 158 D81 0.04705 -0.09797 0.000001000.00000 159 D82 0.00598 -0.04920 0.000001000.00000 160 D83 0.11501 -0.09651 0.000001000.00000 161 D84 0.06567 -0.04935 0.000001000.00000 162 D85 0.06948 -0.05751 0.000001000.00000 163 D86 0.08146 -0.10673 0.000001000.00000 164 D87 -0.00954 0.05567 0.000001000.00000 165 D88 0.00244 0.00645 0.000001000.00000 166 D89 0.04039 0.06831 0.000001000.00000 167 D90 0.05237 0.01910 0.000001000.00000 168 D91 0.01286 -0.05876 0.000001000.00000 169 D92 0.00289 -0.01557 0.000001000.00000 RFO step: Lambda0=6.239663372D-03 Lambda=-7.70277124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.05717690 RMS(Int)= 0.00491587 Iteration 2 RMS(Cart)= 0.00364589 RMS(Int)= 0.00335296 Iteration 3 RMS(Cart)= 0.00003998 RMS(Int)= 0.00335278 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00335278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65927 -0.03395 0.00000 -0.03244 -0.03205 2.62722 R2 2.07559 0.00446 0.00000 0.00383 0.00383 2.07942 R3 2.87309 -0.01775 0.00000 -0.02078 -0.02187 2.85122 R4 5.12566 0.02759 0.00000 -0.11952 -0.11845 5.00721 R5 2.65717 -0.01563 0.00000 -0.02966 -0.03230 2.62487 R6 2.07406 0.00532 0.00000 0.00420 0.00420 2.07826 R7 2.87253 -0.02150 0.00000 -0.01766 -0.01526 2.85727 R8 4.44199 0.05121 0.00000 0.08402 0.08551 4.52750 R9 2.66042 0.02578 0.00000 0.02467 0.02212 2.68254 R10 2.06492 0.00403 0.00000 0.00411 0.00411 2.06904 R11 2.06384 0.00353 0.00000 0.00402 0.00402 2.06786 R12 2.09272 0.00463 0.00000 0.00729 0.00635 2.09907 R13 2.09490 0.00877 0.00000 0.01086 0.01086 2.10575 R14 2.90616 -0.01392 0.00000 -0.01231 -0.01095 2.89521 R15 6.60948 -0.00586 0.00000 -0.02040 -0.02167 6.58781 R16 2.09391 0.00900 0.00000 0.01125 0.01125 2.10515 R17 2.09283 0.00772 0.00000 0.00874 0.00874 2.10157 R18 2.85255 0.01221 0.00000 0.00197 0.00148 2.85402 R19 2.63846 0.00397 0.00000 0.00807 0.00697 2.64543 R20 2.28188 0.04469 0.00000 0.00939 0.00939 2.29127 R21 2.66964 -0.02658 0.00000 -0.03672 -0.03552 2.63411 R22 2.07613 0.00393 0.00000 0.00398 0.00497 2.08110 R23 2.86801 -0.00855 0.00000 -0.00153 -0.00058 2.86743 R24 2.07240 -0.00031 0.00000 -0.00378 -0.00378 2.06862 R25 2.64687 0.00571 0.00000 0.00292 0.00277 2.64964 R26 2.27953 0.03488 0.00000 0.01116 0.01116 2.29068 A1 2.03556 0.00500 0.00000 0.02464 0.02148 2.05703 A2 1.99121 0.00367 0.00000 0.02163 0.02112 2.01232 A3 1.93375 0.00046 0.00000 -0.04646 -0.04703 1.88672 A4 1.95692 0.00078 0.00000 0.00740 0.00840 1.96533 A5 1.85148 -0.00426 0.00000 -0.03410 -0.03412 1.81736 A6 1.65055 -0.00932 0.00000 0.01521 0.01670 1.66725 A7 2.03011 0.00625 0.00000 0.02439 0.02346 2.05357 A8 2.00494 -0.00001 0.00000 0.02073 0.01968 2.02462 A9 1.94479 -0.00255 0.00000 -0.05574 -0.05433 1.89047 A10 1.97606 0.00047 0.00000 0.00210 0.00153 1.97759 A11 1.69835 -0.00293 0.00000 0.00178 0.00221 1.70055 A12 1.76383 -0.00362 0.00000 -0.00852 -0.00925 1.75458 A13 2.02571 0.00110 0.00000 0.00684 0.00534 2.03105 A14 2.13842 -0.00188 0.00000 -0.00044 0.00027 2.13869 A15 2.11801 0.00063 0.00000 -0.00680 -0.00607 2.11194 A16 2.01999 -0.00305 0.00000 0.00586 0.00736 2.02735 A17 2.14510 0.00018 0.00000 -0.00044 -0.00117 2.14393 A18 2.11713 0.00284 0.00000 -0.00581 -0.00668 2.11045 A19 1.93631 0.00119 0.00000 0.00663 0.00687 1.94318 A20 1.86858 -0.00182 0.00000 -0.00548 -0.00590 1.86268 A21 1.94161 0.00142 0.00000 0.00780 0.00847 1.95008 A22 1.87140 -0.00140 0.00000 -0.00550 -0.00565 1.86575 A23 1.92256 0.00038 0.00000 -0.00279 -0.00340 1.91916 A24 1.92136 0.00006 0.00000 -0.00126 -0.00107 1.92029 A25 1.71736 0.00645 0.00000 0.00170 0.00154 1.71890 A26 1.93899 0.00892 0.00000 0.01249 0.00982 1.94881 A27 1.87910 -0.00624 0.00000 -0.01056 -0.00983 1.86927 A28 1.91868 0.00026 0.00000 0.00395 0.00485 1.92354 A29 1.91514 -0.00070 0.00000 -0.00325 -0.00306 1.91209 A30 1.93997 -0.00477 0.00000 -0.00454 -0.00325 1.93672 A31 1.86967 0.00219 0.00000 0.00124 0.00083 1.87050 A32 1.90028 0.00099 0.00000 -0.00105 -0.00157 1.89871 A33 2.27476 0.01278 0.00000 0.02436 0.02461 2.29937 A34 2.10742 -0.01408 0.00000 -0.02300 -0.02276 2.08465 A35 1.16833 0.03864 0.00000 0.03230 0.03534 1.20367 A36 1.92636 -0.01013 0.00000 -0.03576 -0.03578 1.89058 A37 2.23523 -0.01149 0.00000 -0.02033 -0.02232 2.21292 A38 1.86116 -0.00331 0.00000 0.00657 0.00833 1.86949 A39 1.96021 -0.02040 0.00000 -0.01560 -0.01720 1.94301 A40 2.06499 0.01541 0.00000 0.04101 0.04099 2.10598 A41 1.69145 0.01006 0.00000 0.05449 0.05359 1.74504 A42 1.03873 0.02477 0.00000 0.07055 0.07535 1.11409 A43 2.46444 -0.01940 0.00000 -0.16424 -0.16646 2.29799 A44 1.86116 0.01008 0.00000 0.00266 -0.00035 1.86081 A45 2.11725 0.00698 0.00000 0.08584 0.07432 2.19156 A46 1.91909 -0.01948 0.00000 -0.00151 0.01081 1.92990 A47 1.89050 0.00117 0.00000 0.00520 0.00677 1.89726 A48 2.29569 0.00875 0.00000 0.01334 0.01257 2.30826 A49 2.09561 -0.01066 0.00000 -0.01868 -0.01951 2.07611 A50 1.90559 -0.00957 0.00000 -0.01381 -0.01403 1.89157 A51 0.91408 0.00953 0.00000 0.04401 0.04543 0.95951 D1 -3.10425 -0.00072 0.00000 0.02042 0.02336 -3.08089 D2 -0.00918 -0.00131 0.00000 0.01056 0.01234 0.00317 D3 0.85268 -0.01145 0.00000 -0.04190 -0.04052 0.81215 D4 -2.33544 -0.01204 0.00000 -0.05176 -0.05154 -2.38698 D5 -0.98439 -0.00232 0.00000 -0.04512 -0.04408 -1.02847 D6 2.11068 -0.00291 0.00000 -0.05499 -0.05510 2.05558 D7 -0.84293 0.00484 0.00000 0.04178 0.04242 -0.80051 D8 1.25446 0.00534 0.00000 0.03853 0.03823 1.29269 D9 -2.99766 0.00458 0.00000 0.03618 0.03626 -2.96140 D10 3.07751 -0.00730 0.00000 -0.02538 -0.02383 3.05368 D11 -1.10829 -0.00680 0.00000 -0.02863 -0.02803 -1.13631 D12 0.92278 -0.00756 0.00000 -0.03098 -0.03000 0.89278 D13 1.16779 0.00151 0.00000 0.00358 0.00420 1.17200 D14 -3.01800 0.00201 0.00000 0.00033 0.00001 -3.01799 D15 -0.98694 0.00125 0.00000 -0.00202 -0.00196 -0.98890 D16 0.75712 -0.00045 0.00000 0.05680 0.05550 0.81263 D17 -1.08010 -0.00547 0.00000 0.08763 0.08263 -0.99747 D18 -2.55056 -0.01773 0.00000 -0.11984 -0.10473 -2.65529 D19 2.98203 0.00315 0.00000 0.03344 0.03150 3.01353 D20 1.14481 -0.00188 0.00000 0.06427 0.05862 1.20343 D21 -0.32565 -0.01413 0.00000 -0.14320 -0.12873 -0.45438 D22 -1.30106 -0.00025 0.00000 0.03919 0.03848 -1.26259 D23 -3.13828 -0.00528 0.00000 0.07001 0.06560 -3.07269 D24 1.67444 -0.01754 0.00000 -0.13746 -0.12176 1.55269 D25 3.07726 -0.00201 0.00000 -0.00987 -0.01036 3.06690 D26 -0.01578 0.00148 0.00000 -0.00043 -0.00041 -0.01619 D27 -0.83973 0.00602 0.00000 0.04643 0.04639 -0.79334 D28 2.35041 0.00952 0.00000 0.05587 0.05635 2.40676 D29 1.15256 -0.00035 0.00000 0.01068 0.01000 1.16257 D30 -1.94048 0.00315 0.00000 0.02012 0.01996 -1.92052 D31 2.91838 -0.00362 0.00000 -0.03141 -0.03065 2.88773 D32 -1.32826 -0.00572 0.00000 -0.03763 -0.03719 -1.36546 D33 0.77164 -0.00597 0.00000 -0.03807 -0.03731 0.73432 D34 -0.97475 0.00675 0.00000 0.03270 0.03296 -0.94179 D35 1.06180 0.00464 0.00000 0.02647 0.02641 1.08821 D36 -3.12149 0.00440 0.00000 0.02604 0.02629 -3.09519 D37 0.82289 0.00182 0.00000 0.03120 0.03141 0.85430 D38 2.85943 -0.00028 0.00000 0.02498 0.02486 2.88430 D39 -1.32385 -0.00052 0.00000 0.02455 0.02474 -1.29911 D40 0.57843 0.00941 0.00000 0.06227 0.06272 0.64116 D41 -1.16709 -0.00225 0.00000 0.03199 0.03122 -1.13587 D42 2.34109 0.01374 0.00000 0.07079 0.07116 2.41225 D43 -1.55154 0.00485 0.00000 0.05549 0.05579 -1.49574 D44 2.98612 -0.00681 0.00000 0.02521 0.02429 3.01042 D45 0.21112 0.00918 0.00000 0.06401 0.06423 0.27535 D46 2.71627 0.00602 0.00000 0.05480 0.05576 2.77202 D47 0.97074 -0.00563 0.00000 0.02452 0.02426 0.99500 D48 -1.80426 0.01036 0.00000 0.06333 0.06420 -1.74007 D49 0.00551 0.00208 0.00000 -0.00427 -0.00419 0.00132 D50 -3.09037 0.00273 0.00000 0.00527 0.00646 -3.08392 D51 3.09917 -0.00145 0.00000 -0.01340 -0.01380 3.08537 D52 0.00329 -0.00080 0.00000 -0.00386 -0.00315 0.00013 D53 -0.47364 -0.00529 0.00000 -0.03249 -0.03327 -0.50691 D54 -2.50846 -0.00293 0.00000 -0.02629 -0.02657 -2.53503 D55 1.68405 -0.00237 0.00000 -0.01989 -0.02002 1.66403 D56 0.04618 -0.00211 0.00000 -0.00389 -0.00412 0.04206 D57 -2.02970 0.00051 0.00000 0.00351 0.00394 -2.02576 D58 2.18868 0.00117 0.00000 0.00683 0.00683 2.19551 D59 -2.10843 -0.00490 0.00000 -0.01582 -0.01645 -2.12488 D60 2.09888 -0.00228 0.00000 -0.00843 -0.00839 2.09048 D61 0.03407 -0.00162 0.00000 -0.00511 -0.00551 0.02856 D62 2.11462 -0.00344 0.00000 -0.00660 -0.00683 2.10779 D63 0.03874 -0.00082 0.00000 0.00079 0.00123 0.03997 D64 -2.02607 -0.00016 0.00000 0.00411 0.00411 -2.02196 D65 -0.49015 -0.00646 0.00000 0.03243 0.03314 -0.45701 D66 -1.88757 0.00563 0.00000 0.00688 0.00632 -1.88124 D67 -0.04579 0.00306 0.00000 -0.02875 -0.02847 -0.07425 D68 2.24281 0.00531 0.00000 0.01884 0.01946 2.26227 D69 1.29562 0.01469 0.00000 -0.00118 -0.00203 1.29358 D70 3.13740 0.01212 0.00000 -0.03681 -0.03682 3.10057 D71 -0.85719 0.01438 0.00000 0.01077 0.01110 -0.84609 D72 0.09598 0.00179 0.00000 0.01656 0.01593 0.11191 D73 -3.08250 -0.00554 0.00000 0.02497 0.02434 -3.05815 D74 0.17076 0.00369 0.00000 -0.03106 -0.03235 0.13841 D75 1.22127 0.03200 0.00000 0.05750 0.06026 1.28153 D76 -2.84929 0.01975 0.00000 0.12898 0.14493 -2.70436 D77 -1.06891 -0.03531 0.00000 -0.06122 -0.06543 -1.13434 D78 -0.01839 -0.00700 0.00000 0.02734 0.02717 0.00878 D79 2.19423 -0.01925 0.00000 0.09882 0.11185 2.30608 D80 2.98606 -0.01626 0.00000 -0.07813 -0.08307 2.90299 D81 -2.24661 0.01205 0.00000 0.01043 0.00954 -2.23707 D82 -0.03399 -0.00020 0.00000 0.08192 0.09421 0.06023 D83 2.23325 0.01791 0.00000 -0.02299 -0.02063 2.21262 D84 -1.86942 0.00743 0.00000 0.00767 0.01157 -1.85785 D85 1.61742 0.02279 0.00000 0.06868 0.06745 1.68487 D86 -1.58216 0.00666 0.00000 0.06515 0.06320 -1.51895 D87 0.07676 0.00886 0.00000 -0.01761 -0.01766 0.05910 D88 -3.12281 -0.00726 0.00000 -0.02114 -0.02192 3.13846 D89 -2.24932 0.00657 0.00000 -0.13039 -0.12628 -2.37561 D90 0.83429 -0.00956 0.00000 -0.13392 -0.13053 0.70375 D91 -0.10696 -0.00608 0.00000 0.00042 0.00057 -0.10639 D92 3.08477 0.00717 0.00000 0.00234 0.00306 3.08783 Item Value Threshold Converged? Maximum Force 0.051211 0.000450 NO RMS Force 0.011947 0.000300 NO Maximum Displacement 0.307888 0.001800 NO RMS Displacement 0.057559 0.001200 NO Predicted change in Energy=-3.551397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221977 1.344506 0.162385 2 6 0 -1.224162 -1.303147 0.259056 3 6 0 -1.003073 -0.643645 1.461371 4 6 0 -1.000711 0.775004 1.411202 5 1 0 -1.168029 2.440487 0.080176 6 1 0 -1.159035 -2.400983 0.259442 7 1 0 -0.785220 -1.175400 2.393333 8 1 0 -0.780790 1.368823 2.303630 9 6 0 -2.356376 -0.771308 -0.590285 10 1 0 -2.305429 -1.168498 -1.626372 11 1 0 -3.301383 -1.155748 -0.142101 12 6 0 -2.373876 0.760424 -0.617646 13 1 0 -3.311597 1.131111 -0.144083 14 1 0 -2.361696 1.139902 -1.662931 15 6 0 1.088671 -1.030653 0.250280 16 6 0 0.641095 -0.882448 -1.184525 17 6 0 0.665647 0.478839 -1.483340 18 6 0 1.144131 1.189439 -0.230929 19 8 0 1.460521 0.227432 0.738819 20 1 0 1.146052 -1.610282 -1.838801 21 1 0 1.114957 0.926920 -2.375326 22 8 0 1.193577 -2.003091 0.966863 23 8 0 1.335875 2.359922 0.019228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.649418 0.000000 3 C 2.384958 1.389022 0.000000 4 C 1.390264 2.386647 1.419538 0.000000 5 H 1.100383 3.748325 3.383308 2.138564 0.000000 6 H 3.747275 1.099766 2.134758 3.382087 4.844795 7 H 3.393790 2.182687 1.094887 2.194332 4.309510 8 H 2.186360 3.393566 2.192906 1.094264 2.498433 9 C 2.515957 1.512000 2.461101 2.869644 3.489601 10 H 3.269359 2.177638 3.392014 3.834886 4.150994 11 H 3.266177 2.120732 2.848789 3.381368 4.187304 12 C 1.508798 2.519678 2.858815 2.449902 2.182575 13 H 2.122727 3.231953 3.325135 2.808187 2.521833 14 H 2.161620 3.310062 3.845537 3.381675 2.480884 15 C 3.314845 2.328846 2.447838 2.995606 4.143723 16 C 3.200708 2.395851 3.124273 3.490055 3.989272 17 C 2.649701 3.127746 3.565938 3.353034 3.107251 18 C 2.403583 3.473022 3.291589 2.732893 2.647261 19 O 2.962419 3.127358 2.711117 2.609521 3.498670 20 H 4.282882 3.180134 4.055153 4.567352 5.044420 21 H 3.474998 4.169490 4.655423 4.340153 3.678640 22 O 4.205768 2.614645 2.630191 3.567934 5.109674 23 O 2.755752 4.475420 4.070856 3.147887 2.505941 6 7 8 9 10 6 H 0.000000 7 H 2.489032 0.000000 8 H 4.305022 2.545808 0.000000 9 C 2.193514 3.396144 3.929043 0.000000 10 H 2.527753 4.297570 4.920106 1.110780 0.000000 11 H 2.510279 3.572099 4.325327 1.114316 1.787498 12 C 3.498517 3.916279 3.382592 1.532077 2.177833 13 H 4.155965 4.259232 3.528851 2.175027 2.915092 14 H 4.204733 4.929419 4.276129 2.191648 2.309375 15 C 2.632502 2.850455 3.669961 3.555581 3.880816 16 C 2.762510 3.862806 4.388304 3.057828 2.993168 17 C 3.828854 4.457590 4.150349 3.390139 3.400216 18 C 4.293736 4.025123 3.187710 4.028302 4.405291 19 O 3.741716 3.122292 2.962243 4.163256 4.661022 20 H 3.215783 4.672247 5.454129 3.811782 3.486118 21 H 4.815390 5.547119 5.067718 4.256819 4.080532 22 O 2.488683 2.575951 4.129755 4.067452 4.434462 23 O 5.380380 4.757512 3.268186 4.879429 5.330745 11 12 13 14 15 11 H 0.000000 12 C 2.181314 0.000000 13 H 2.286883 1.113998 0.000000 14 H 2.909629 1.112102 1.791449 0.000000 15 C 4.409329 3.993806 4.918445 4.502968 0.000000 16 C 4.087111 3.480005 4.556393 3.651784 1.510284 17 C 4.495345 3.172920 4.247062 3.103879 2.337296 18 C 5.026966 3.565106 4.456956 3.787335 2.272322 19 O 5.036362 4.102034 4.936523 4.605469 1.399900 20 H 4.781744 4.416035 5.500722 4.460800 2.168761 21 H 5.369251 3.910130 4.961302 3.555275 3.275148 22 O 4.706640 4.782720 5.599465 5.425328 1.212489 23 O 5.821523 4.089774 4.809952 4.241478 3.407418 16 17 18 19 20 16 C 0.000000 17 C 1.393913 0.000000 18 C 2.335617 1.517376 0.000000 19 O 2.366970 2.373398 1.402131 0.000000 20 H 1.101272 2.172917 3.228574 3.181227 0.000000 21 H 2.217287 1.094667 2.160603 3.210389 2.593496 22 O 2.487880 3.527347 3.410190 2.257985 2.833427 23 O 3.527705 2.499078 1.212178 2.254077 4.387576 21 22 23 21 H 0.000000 22 O 4.445376 0.000000 23 O 2.799319 4.467006 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 -0.837631 -1.403359 -0.414791 2 6 0 -1.263047 1.171839 0.039957 3 6 0 -0.905585 0.826838 -1.257186 4 6 0 -0.676421 -0.552458 -1.502364 5 1 0 -0.610367 -2.470371 -0.558592 6 1 0 -1.375394 2.241108 0.271315 7 1 0 -0.750430 1.572830 -2.043443 8 1 0 -0.339245 -0.900731 -2.483401 9 6 0 -2.318002 0.305121 0.689582 10 1 0 -2.360282 0.473834 1.786661 11 1 0 -3.299788 0.629213 0.273937 12 6 0 -2.089611 -1.181406 0.397462 13 1 0 -2.942028 -1.579409 -0.199170 14 1 0 -2.045449 -1.769959 1.340026 15 6 0 1.062359 1.257016 0.133516 16 6 0 0.604957 0.738491 1.476226 17 6 0 0.839911 -0.635435 1.487066 18 6 0 1.460922 -0.980043 0.146163 19 8 0 1.645121 0.204126 -0.581700 20 1 0 0.967963 1.376860 2.296904 21 1 0 1.330615 -1.191152 2.292475 22 8 0 1.029234 2.364939 -0.357950 23 8 0 1.845308 -2.026795 -0.329161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1585429 0.9994082 0.7743120 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 476.5100791053 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= 0.998167 0.006855 0.020582 0.056498 Ang= 6.94 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) = 0.420893162345E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0009 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=2.64D-01 Max=3.97D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.61D-02 Max=5.63D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.64D-03 Max=1.41D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.23D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.59D-04 Max=3.71D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.77D-05 Max=7.95D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.60D-05 Max=1.98D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.95D-06 Max=3.17D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=5.97D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.46D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=2.68D-08 Max=2.82D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 97.36 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 -0.059197420 0.011114627 0.039690146 2 6 -0.070618523 -0.010241330 0.028700924 3 6 -0.012828166 -0.007270827 -0.015480091 4 6 -0.005216536 0.013406134 -0.023881219 5 1 0.010812802 0.001898497 -0.006940254 6 1 0.008681664 -0.002912625 -0.006457613 7 1 0.009264902 -0.001282072 0.000235091 8 1 0.010103061 0.001162608 -0.000305882 9 6 0.026584069 0.012675353 -0.004005527 10 1 0.002201973 -0.002396489 -0.005195397 11 1 -0.004464718 -0.001976827 0.003223699 12 6 0.027917133 -0.013550503 -0.006145504 13 1 -0.004361800 0.002849356 0.003179078 14 1 0.000463237 0.000113700 -0.005247259 15 6 -0.001015948 0.007294657 -0.023271225 16 6 0.049930024 0.041474865 -0.001336120 17 6 0.044002620 -0.029263420 0.030485605 18 6 -0.018923996 -0.015643828 -0.020555464 19 8 0.010988834 0.001560421 0.009536814 20 1 -0.030505178 -0.011065008 -0.007256361 21 1 -0.027841942 0.003386163 -0.012093833 22 8 0.021885868 -0.019142059 0.016102917 23 8 0.012138040 0.017808607 0.007017476 ------------------------------------------------------------------- Cartesian Forces: Max 0.070618523 RMS 0.020247955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036653916 RMS 0.008162739 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 --- -0.01410 0.00021 0.00127 0.00407 0.00652 Eigenvalues --- 0.01044 0.01091 0.01413 0.01495 0.01711 Eigenvalues --- 0.01806 0.02098 0.02326 0.02536 0.02859 Eigenvalues --- 0.03167 0.03279 0.03397 0.03629 0.03852 Eigenvalues --- 0.04107 0.04150 0.04489 0.04867 0.05081 Eigenvalues --- 0.05456 0.05997 0.07368 0.08198 0.08438 Eigenvalues --- 0.10543 0.10910 0.11148 0.11946 0.12082 Eigenvalues --- 0.14027 0.16115 0.16665 0.23553 0.27998 Eigenvalues --- 0.29964 0.30888 0.31416 0.33050 0.33194 Eigenvalues --- 0.34557 0.35091 0.35742 0.35952 0.36126 Eigenvalues --- 0.36766 0.37107 0.37302 0.38618 0.39060 Eigenvalues --- 0.41836 0.44791 0.48355 0.53751 0.61975 Eigenvalues --- 0.68255 1.20757 1.214341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D75 A42 D77 1 0.63356 0.44825 -0.17443 -0.16336 0.15067 A35 R15 D76 D69 D71 1 -0.13620 0.12922 -0.11855 0.11481 0.11038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04690 -0.03811 0.01187 -0.01410 2 R2 -0.00236 0.00047 0.00174 0.00021 3 R3 0.02015 -0.00562 0.00466 0.00127 4 R4 -0.54710 0.63356 -0.00783 0.00407 5 R5 0.04223 -0.04231 0.01964 0.00652 6 R6 -0.00215 0.00022 0.02545 0.01044 7 R7 0.01114 -0.01105 -0.01944 0.01091 8 R8 -0.50217 0.44825 0.00718 0.01413 9 R9 -0.04732 0.04282 -0.00340 0.01495 10 R10 -0.00301 -0.00046 -0.01069 0.01711 11 R11 -0.00280 -0.00095 -0.00436 0.01806 12 R12 -0.01346 0.00043 -0.00946 0.02098 13 R13 -0.00729 0.00105 -0.00352 0.02326 14 R14 0.02801 -0.00057 -0.00938 0.02536 15 R15 -0.31316 0.12922 0.00284 0.02859 16 R16 -0.00681 0.00057 0.00759 0.03167 17 R17 -0.00555 0.00022 -0.01104 0.03279 18 R18 0.00601 -0.01485 0.00053 0.03397 19 R19 0.00702 0.00490 0.01720 0.03629 20 R20 -0.00505 -0.00192 0.00117 0.03852 21 R21 0.04087 -0.03864 0.00077 0.04107 22 R22 -0.00291 -0.00086 -0.00395 0.04150 23 R23 -0.00395 -0.00229 0.00787 0.04489 24 R24 0.00111 0.00225 -0.02319 0.04867 25 R25 0.00161 0.00331 -0.01075 0.05081 26 R26 -0.00496 -0.00468 0.00503 0.05456 27 A1 -0.03409 0.00431 -0.00089 0.05997 28 A2 -0.01356 0.03208 -0.00009 0.07368 29 A3 -0.02342 0.01648 0.00300 0.08198 30 A4 -0.00692 -0.00286 0.00812 0.08438 31 A5 0.02587 0.01978 0.00116 0.10543 32 A6 0.08171 -0.08945 0.00017 0.10910 33 A7 -0.02666 0.00623 -0.00006 0.11148 34 A8 -0.01884 0.03715 -0.00552 0.11946 35 A9 -0.01391 0.04096 0.00462 0.12082 36 A10 -0.00536 0.00375 -0.00089 0.14027 37 A11 0.03183 -0.04318 0.00782 0.16115 38 A12 0.05955 -0.07216 0.01688 0.16665 39 A13 -0.01538 0.01037 0.00313 0.23553 40 A14 -0.00011 0.00757 0.00767 0.27998 41 A15 0.01577 -0.01850 -0.00094 0.29964 42 A16 -0.00962 0.00430 -0.00373 0.30888 43 A17 -0.00289 0.01199 0.00168 0.31416 44 A18 0.01304 -0.01704 0.01121 0.33050 45 A19 -0.00875 -0.00379 -0.00185 0.33194 46 A20 -0.00139 -0.00729 -0.00139 0.34557 47 A21 -0.00382 0.00928 0.01901 0.35091 48 A22 0.00842 0.00483 -0.01441 0.35742 49 A23 0.00320 0.00491 -0.00900 0.35952 50 A24 0.00288 -0.00870 0.03312 0.36126 51 A25 -0.04848 0.09617 0.00460 0.36766 52 A26 -0.03663 0.00880 -0.01644 0.37107 53 A27 0.01645 -0.00456 0.01341 0.37302 54 A28 0.00439 -0.00011 0.02213 0.38618 55 A29 0.00150 -0.00605 -0.02332 0.39060 56 A30 0.01998 0.00214 -0.04348 0.41836 57 A31 -0.00456 -0.00096 0.00428 0.44791 58 A32 0.00171 -0.00978 0.00594 0.48355 59 A33 -0.00890 -0.00689 0.02484 0.53751 60 A34 0.00737 0.01437 0.00209 0.61975 61 A35 0.12963 -0.13620 -0.00727 0.68255 62 A36 0.00602 -0.00057 -0.00584 1.20757 63 A37 -0.02013 0.04044 0.03737 1.21434 64 A38 -0.01605 0.00938 0.000001000.00000 65 A39 -0.01094 0.04909 0.000001000.00000 66 A40 -0.02017 -0.01307 0.000001000.00000 67 A41 0.03026 -0.04274 0.000001000.00000 68 A42 0.14069 -0.16336 0.000001000.00000 69 A43 -0.00332 0.09562 0.000001000.00000 70 A44 0.01134 0.00971 0.000001000.00000 71 A45 -0.06206 -0.01705 0.000001000.00000 72 A46 -0.00246 0.03837 0.000001000.00000 73 A47 -0.00914 -0.01621 0.000001000.00000 74 A48 -0.00481 -0.00052 0.000001000.00000 75 A49 0.01459 0.01398 0.000001000.00000 76 A50 0.01403 0.00100 0.000001000.00000 77 A51 0.07940 -0.06873 0.000001000.00000 78 D1 -0.00853 -0.01325 0.000001000.00000 79 D2 0.00235 -0.02884 0.000001000.00000 80 D3 0.06342 -0.05491 0.000001000.00000 81 D4 0.07430 -0.07051 0.000001000.00000 82 D5 -0.01481 0.02793 0.000001000.00000 83 D6 -0.00392 0.01234 0.000001000.00000 84 D7 -0.06845 0.04925 0.000001000.00000 85 D8 -0.07754 0.04409 0.000001000.00000 86 D9 -0.07140 0.04034 0.000001000.00000 87 D10 0.01117 0.00772 0.000001000.00000 88 D11 0.00208 0.00256 0.000001000.00000 89 D12 0.00822 -0.00119 0.000001000.00000 90 D13 -0.05415 0.02837 0.000001000.00000 91 D14 -0.06324 0.02321 0.000001000.00000 92 D15 -0.05710 0.01945 0.000001000.00000 93 D16 0.04815 -0.03884 0.000001000.00000 94 D17 0.04087 -0.05943 0.000001000.00000 95 D18 -0.07670 0.06544 0.000001000.00000 96 D19 0.01002 -0.01302 0.000001000.00000 97 D20 0.00274 -0.03362 0.000001000.00000 98 D21 -0.11484 0.09125 0.000001000.00000 99 D22 0.03489 -0.04048 0.000001000.00000 100 D23 0.02761 -0.06107 0.000001000.00000 101 D24 -0.08996 0.06380 0.000001000.00000 102 D25 0.00445 0.00585 0.000001000.00000 103 D26 -0.00148 0.01717 0.000001000.00000 104 D27 -0.06617 0.07106 0.000001000.00000 105 D28 -0.07210 0.08238 0.000001000.00000 106 D29 -0.01178 0.02902 0.000001000.00000 107 D30 -0.01771 0.04034 0.000001000.00000 108 D31 0.04310 -0.05766 0.000001000.00000 109 D32 0.04774 -0.05815 0.000001000.00000 110 D33 0.04816 -0.06805 0.000001000.00000 111 D34 -0.03285 0.00496 0.000001000.00000 112 D35 -0.02820 0.00448 0.000001000.00000 113 D36 -0.02778 -0.00542 0.000001000.00000 114 D37 0.03032 -0.07757 0.000001000.00000 115 D38 0.03496 -0.07806 0.000001000.00000 116 D39 0.03539 -0.08795 0.000001000.00000 117 D40 0.03293 -0.04318 0.000001000.00000 118 D41 0.01914 -0.01859 0.000001000.00000 119 D42 0.11266 -0.08379 0.000001000.00000 120 D43 0.05261 -0.04456 0.000001000.00000 121 D44 0.03882 -0.01996 0.000001000.00000 122 D45 0.13233 -0.08516 0.000001000.00000 123 D46 0.03579 -0.02007 0.000001000.00000 124 D47 0.02199 0.00452 0.000001000.00000 125 D48 0.11551 -0.06067 0.000001000.00000 126 D49 0.01332 -0.00823 0.000001000.00000 127 D50 0.00321 0.00603 0.000001000.00000 128 D51 0.01860 -0.01844 0.000001000.00000 129 D52 0.00849 -0.00418 0.000001000.00000 130 D53 0.03364 -0.01523 0.000001000.00000 131 D54 0.03502 -0.00731 0.000001000.00000 132 D55 0.02484 -0.00243 0.000001000.00000 133 D56 0.01530 0.00932 0.000001000.00000 134 D57 0.01660 0.01342 0.000001000.00000 135 D58 0.00913 0.01707 0.000001000.00000 136 D59 0.02697 0.00405 0.000001000.00000 137 D60 0.02827 0.00815 0.000001000.00000 138 D61 0.02080 0.01180 0.000001000.00000 139 D62 0.01304 0.00042 0.000001000.00000 140 D63 0.01434 0.00452 0.000001000.00000 141 D64 0.00687 0.00817 0.000001000.00000 142 D65 0.08554 -0.06226 0.000001000.00000 143 D66 -0.03060 0.03014 0.000001000.00000 144 D67 0.01020 -0.00403 0.000001000.00000 145 D68 -0.03906 0.02570 0.000001000.00000 146 D69 -0.03716 0.11481 0.000001000.00000 147 D70 0.00364 0.08064 0.000001000.00000 148 D71 -0.04562 0.11038 0.000001000.00000 149 D72 -0.01416 0.03955 0.000001000.00000 150 D73 -0.00888 -0.03339 0.000001000.00000 151 D74 -0.01926 0.00633 0.000001000.00000 152 D75 0.13593 -0.17443 0.000001000.00000 153 D76 0.08163 -0.11855 0.000001000.00000 154 D77 -0.15605 0.15067 0.000001000.00000 155 D78 -0.00086 -0.03009 0.000001000.00000 156 D79 -0.05516 0.02579 0.000001000.00000 157 D80 -0.10649 0.08134 0.000001000.00000 158 D81 0.04869 -0.09943 0.000001000.00000 159 D82 -0.00561 -0.04354 0.000001000.00000 160 D83 0.12375 -0.10001 0.000001000.00000 161 D84 0.06979 -0.04753 0.000001000.00000 162 D85 0.05881 -0.04257 0.000001000.00000 163 D86 0.07206 -0.09738 0.000001000.00000 164 D87 -0.00874 0.05547 0.000001000.00000 165 D88 0.00451 0.00065 0.000001000.00000 166 D89 0.06959 0.03576 0.000001000.00000 167 D90 0.08284 -0.01905 0.000001000.00000 168 D91 0.01447 -0.05787 0.000001000.00000 169 D92 0.00393 -0.01110 0.000001000.00000 RFO step: Lambda0=6.758561228D-03 Lambda=-5.70702178D-02. 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)= 0.04815481 RMS(Int)= 0.00206532 Iteration 2 RMS(Cart)= 0.00157219 RMS(Int)= 0.00138102 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00138102 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62722 -0.02073 0.00000 -0.01682 -0.01745 2.60977 R2 2.07942 0.00294 0.00000 0.00239 0.00239 2.08181 R3 2.85122 -0.01072 0.00000 -0.01506 -0.01475 2.83646 R4 5.00721 0.01942 0.00000 -0.15697 -0.15657 4.85063 R5 2.62487 -0.00876 0.00000 -0.01108 -0.01171 2.61316 R6 2.07826 0.00342 0.00000 0.00222 0.00222 2.08048 R7 2.85727 -0.01371 0.00000 -0.01238 -0.01216 2.84511 R8 4.52750 0.03665 0.00000 -0.04913 -0.04780 4.47970 R9 2.68254 0.01725 0.00000 0.00999 0.00858 2.69111 R10 2.06904 0.00267 0.00000 0.00373 0.00373 2.07276 R11 2.06786 0.00241 0.00000 0.00358 0.00358 2.07144 R12 2.09907 0.00302 0.00000 0.00568 0.00493 2.10400 R13 2.10575 0.00576 0.00000 0.00912 0.00912 2.11487 R14 2.89521 -0.00829 0.00000 -0.00813 -0.00747 2.88774 R15 6.58781 -0.00657 0.00000 -0.10649 -0.10738 6.48043 R16 2.10515 0.00597 0.00000 0.00949 0.00949 2.11464 R17 2.10157 0.00498 0.00000 0.00664 0.00664 2.10821 R18 2.85402 0.00679 0.00000 0.00365 0.00336 2.85738 R19 2.64543 0.00327 0.00000 0.00426 0.00378 2.64921 R20 2.29127 0.02676 0.00000 0.00722 0.00722 2.29849 R21 2.63411 -0.01630 0.00000 -0.01588 -0.01488 2.61924 R22 2.08110 0.00242 0.00000 0.00076 0.00143 2.08253 R23 2.86743 -0.00628 0.00000 -0.00897 -0.00849 2.85893 R24 2.06862 -0.00019 0.00000 -0.00099 -0.00099 2.06763 R25 2.64964 0.00421 0.00000 0.00558 0.00554 2.65518 R26 2.29068 0.02056 0.00000 0.00828 0.00828 2.29897 A1 2.05703 0.00386 0.00000 0.02253 0.02043 2.07746 A2 2.01232 0.00358 0.00000 0.01654 0.01599 2.02831 A3 1.88672 -0.00193 0.00000 -0.04746 -0.04778 1.83895 A4 1.96533 0.00115 0.00000 0.01166 0.01153 1.97685 A5 1.81736 -0.00366 0.00000 -0.02806 -0.02784 1.78951 A6 1.66725 -0.00682 0.00000 0.00744 0.00825 1.67550 A7 2.05357 0.00474 0.00000 0.01813 0.01701 2.07057 A8 2.02462 0.00108 0.00000 0.00914 0.00868 2.03330 A9 1.89047 -0.00386 0.00000 -0.05470 -0.05452 1.83595 A10 1.97759 0.00070 0.00000 0.00907 0.00891 1.98651 A11 1.70055 -0.00261 0.00000 -0.00376 -0.00361 1.69694 A12 1.75458 -0.00305 0.00000 0.00818 0.00840 1.76298 A13 2.03105 0.00108 0.00000 0.00737 0.00732 2.03836 A14 2.13869 -0.00100 0.00000 -0.00317 -0.00318 2.13551 A15 2.11194 -0.00024 0.00000 -0.00479 -0.00481 2.10713 A16 2.02735 -0.00164 0.00000 0.00582 0.00578 2.03314 A17 2.14393 0.00031 0.00000 -0.00269 -0.00268 2.14125 A18 2.11045 0.00127 0.00000 -0.00358 -0.00362 2.10683 A19 1.94318 0.00122 0.00000 0.01009 0.01026 1.95344 A20 1.86268 -0.00153 0.00000 -0.00403 -0.00395 1.85874 A21 1.95008 0.00145 0.00000 0.00672 0.00628 1.95635 A22 1.86575 -0.00117 0.00000 -0.00751 -0.00777 1.85797 A23 1.91916 0.00009 0.00000 -0.00350 -0.00339 1.91577 A24 1.92029 -0.00022 0.00000 -0.00254 -0.00227 1.91802 A25 1.71890 0.00421 0.00000 -0.02292 -0.02348 1.69542 A26 1.94881 0.00623 0.00000 0.01123 0.01054 1.95935 A27 1.86927 -0.00444 0.00000 -0.00939 -0.00932 1.85995 A28 1.92354 0.00047 0.00000 0.00428 0.00463 1.92817 A29 1.91209 -0.00082 0.00000 -0.00411 -0.00394 1.90814 A30 1.93672 -0.00308 0.00000 -0.00360 -0.00341 1.93331 A31 1.87050 0.00139 0.00000 0.00089 0.00079 1.87129 A32 1.89871 -0.00013 0.00000 0.00118 0.00080 1.89951 A33 2.29937 0.00903 0.00000 0.01917 0.01927 2.31864 A34 2.08465 -0.00905 0.00000 -0.01977 -0.01968 2.06497 A35 1.20367 0.02555 0.00000 0.07614 0.07680 1.28047 A36 1.89058 -0.00733 0.00000 -0.01785 -0.01804 1.87254 A37 2.21292 -0.00995 0.00000 -0.06361 -0.06496 2.14796 A38 1.86949 -0.00146 0.00000 -0.00070 0.00037 1.86986 A39 1.94301 -0.01224 0.00000 -0.01239 -0.01115 1.93186 A40 2.10598 0.01168 0.00000 0.04715 0.04469 2.15067 A41 1.74504 0.00775 0.00000 0.03809 0.03822 1.78326 A42 1.11409 0.01625 0.00000 0.07750 0.07881 1.19290 A43 2.29799 -0.01646 0.00000 -0.10845 -0.11043 2.18756 A44 1.86081 0.00642 0.00000 0.00506 0.00342 1.86423 A45 2.19156 0.00424 0.00000 0.03433 0.02955 2.22111 A46 1.92990 -0.00933 0.00000 -0.00212 0.00337 1.93327 A47 1.89726 0.00042 0.00000 0.00334 0.00416 1.90143 A48 2.30826 0.00610 0.00000 0.01532 0.01492 2.32318 A49 2.07611 -0.00704 0.00000 -0.01849 -0.01893 2.05717 A50 1.89157 -0.00560 0.00000 -0.00856 -0.00850 1.88307 A51 0.95951 0.00857 0.00000 0.07311 0.07370 1.03320 D1 -3.08089 0.00110 0.00000 0.02675 0.02805 -3.05283 D2 0.00317 -0.00001 0.00000 0.01766 0.01847 0.02164 D3 0.81215 -0.01028 0.00000 -0.04250 -0.04213 0.77002 D4 -2.38698 -0.01140 0.00000 -0.05159 -0.05171 -2.43870 D5 -1.02847 -0.00266 0.00000 -0.03166 -0.03129 -1.05976 D6 2.05558 -0.00377 0.00000 -0.04074 -0.04087 2.01471 D7 -0.80051 0.00619 0.00000 0.04154 0.04168 -0.75883 D8 1.29269 0.00600 0.00000 0.03709 0.03701 1.32971 D9 -2.96140 0.00541 0.00000 0.03511 0.03511 -2.92629 D10 3.05368 -0.00568 0.00000 -0.02861 -0.02817 3.02551 D11 -1.13631 -0.00587 0.00000 -0.03305 -0.03283 -1.16915 D12 0.89278 -0.00647 0.00000 -0.03503 -0.03473 0.85805 D13 1.17200 0.00130 0.00000 -0.00374 -0.00386 1.16814 D14 -3.01799 0.00111 0.00000 -0.00818 -0.00852 -3.02651 D15 -0.98890 0.00051 0.00000 -0.01016 -0.01042 -0.99932 D16 0.81263 0.00098 0.00000 0.02322 0.02320 0.83583 D17 -0.99747 -0.00359 0.00000 0.03045 0.02763 -0.96984 D18 -2.65529 -0.01117 0.00000 -0.07755 -0.07265 -2.72794 D19 3.01353 0.00235 0.00000 0.00737 0.00765 3.02119 D20 1.20343 -0.00222 0.00000 0.01460 0.01208 1.21552 D21 -0.45438 -0.00980 0.00000 -0.09339 -0.08820 -0.54258 D22 -1.26259 0.00054 0.00000 0.01579 0.01611 -1.24647 D23 -3.07269 -0.00403 0.00000 0.02303 0.02054 -3.05214 D24 1.55269 -0.01161 0.00000 -0.08497 -0.07974 1.47295 D25 3.06690 -0.00243 0.00000 -0.02247 -0.02309 3.04381 D26 -0.01619 0.00046 0.00000 -0.01075 -0.01105 -0.02724 D27 -0.79334 0.00663 0.00000 0.03008 0.02964 -0.76369 D28 2.40676 0.00951 0.00000 0.04180 0.04168 2.44844 D29 1.16257 0.00089 0.00000 0.00919 0.00910 1.17167 D30 -1.92052 0.00377 0.00000 0.02092 0.02114 -1.89938 D31 2.88773 -0.00419 0.00000 -0.01773 -0.01729 2.87045 D32 -1.36546 -0.00585 0.00000 -0.02374 -0.02351 -1.38897 D33 0.73432 -0.00626 0.00000 -0.02551 -0.02517 0.70915 D34 -0.94179 0.00611 0.00000 0.03625 0.03624 -0.90554 D35 1.08821 0.00445 0.00000 0.03024 0.03002 1.11823 D36 -3.09519 0.00404 0.00000 0.02847 0.02836 -3.06684 D37 0.85430 0.00190 0.00000 0.03859 0.03893 0.89323 D38 2.88430 0.00024 0.00000 0.03259 0.03270 2.91700 D39 -1.29911 -0.00017 0.00000 0.03082 0.03104 -1.26807 D40 0.64116 0.00589 0.00000 0.02368 0.02459 0.66575 D41 -1.13587 -0.00145 0.00000 -0.00095 -0.00028 -1.13615 D42 2.41225 0.01022 0.00000 0.07538 0.07226 2.48452 D43 -1.49574 0.00326 0.00000 0.02522 0.02619 -1.46956 D44 3.01042 -0.00409 0.00000 0.00059 0.00132 3.01173 D45 0.27535 0.00759 0.00000 0.07692 0.07386 0.34921 D46 2.77202 0.00393 0.00000 0.01486 0.01589 2.78792 D47 0.99500 -0.00342 0.00000 -0.00977 -0.00898 0.98602 D48 -1.74007 0.00826 0.00000 0.06656 0.06357 -1.67650 D49 0.00132 0.00135 0.00000 0.00567 0.00563 0.00696 D50 -3.08392 0.00247 0.00000 0.01455 0.01499 -3.06893 D51 3.08537 -0.00151 0.00000 -0.00581 -0.00615 3.07923 D52 0.00013 -0.00039 0.00000 0.00307 0.00321 0.00334 D53 -0.50691 -0.00426 0.00000 -0.01001 -0.01031 -0.51723 D54 -2.53503 -0.00238 0.00000 -0.00615 -0.00643 -2.54146 D55 1.66403 -0.00148 0.00000 0.00324 0.00264 1.66667 D56 0.04206 -0.00168 0.00000 -0.01018 -0.01042 0.03165 D57 -2.02576 0.00050 0.00000 -0.00282 -0.00279 -2.02855 D58 2.19551 0.00117 0.00000 0.00083 0.00075 2.19625 D59 -2.12488 -0.00434 0.00000 -0.02541 -0.02569 -2.15057 D60 2.09048 -0.00216 0.00000 -0.01805 -0.01806 2.07242 D61 0.02856 -0.00149 0.00000 -0.01439 -0.01453 0.01403 D62 2.10779 -0.00283 0.00000 -0.01262 -0.01288 2.09491 D63 0.03997 -0.00065 0.00000 -0.00526 -0.00525 0.03472 D64 -2.02196 0.00003 0.00000 -0.00161 -0.00171 -2.02367 D65 -0.45701 -0.00416 0.00000 0.01075 0.01124 -0.44577 D66 -1.88124 0.00322 0.00000 -0.00654 -0.00707 -1.88831 D67 -0.07425 0.00140 0.00000 -0.00878 -0.00866 -0.08291 D68 2.26227 0.00601 0.00000 0.04388 0.04292 2.30520 D69 1.29358 0.00904 0.00000 -0.02754 -0.02790 1.26569 D70 3.10057 0.00722 0.00000 -0.02978 -0.02948 3.07109 D71 -0.84609 0.01183 0.00000 0.02288 0.02210 -0.82399 D72 0.11191 0.00159 0.00000 -0.00001 -0.00037 0.11154 D73 -3.05815 -0.00302 0.00000 0.01878 0.01777 -3.04038 D74 0.13841 0.00222 0.00000 -0.00045 -0.00122 0.13719 D75 1.28153 0.02149 0.00000 0.09027 0.09108 1.37261 D76 -2.70436 0.01873 0.00000 0.12856 0.13337 -2.57099 D77 -1.13434 -0.02329 0.00000 -0.07829 -0.07973 -1.21407 D78 0.00878 -0.00402 0.00000 0.01244 0.01257 0.02135 D79 2.30608 -0.00679 0.00000 0.05073 0.05486 2.36094 D80 2.90299 -0.01421 0.00000 -0.10057 -0.10420 2.79879 D81 -2.23707 0.00506 0.00000 -0.00984 -0.01190 -2.24898 D82 0.06023 0.00230 0.00000 0.02845 0.03038 0.09061 D83 2.21262 0.01116 0.00000 0.02211 0.02423 2.23685 D84 -1.85785 0.00722 0.00000 0.05215 0.05592 -1.80194 D85 1.68487 0.01571 0.00000 0.04987 0.04952 1.73439 D86 -1.51895 0.00499 0.00000 0.05239 0.05184 -1.46712 D87 0.05910 0.00546 0.00000 -0.01248 -0.01284 0.04626 D88 3.13846 -0.00527 0.00000 -0.00996 -0.01052 3.12794 D89 -2.37561 0.00198 0.00000 -0.06318 -0.06139 -2.43699 D90 0.70375 -0.00875 0.00000 -0.06067 -0.05907 0.64469 D91 -0.10639 -0.00416 0.00000 0.00755 0.00788 -0.09851 D92 3.08783 0.00441 0.00000 0.00415 0.00472 3.09255 Item Value Threshold Converged? Maximum Force 0.036654 0.000450 NO RMS Force 0.008163 0.000300 NO Maximum Displacement 0.285442 0.001800 NO RMS Displacement 0.048212 0.001200 NO Predicted change in Energy=-2.266371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245759 1.348636 0.135590 2 6 0 -1.252136 -1.312320 0.248367 3 6 0 -0.999069 -0.639778 1.429827 4 6 0 -0.990983 0.782994 1.369438 5 1 0 -1.166584 2.441539 0.021911 6 1 0 -1.173560 -2.410415 0.239095 7 1 0 -0.748157 -1.162684 2.360802 8 1 0 -0.730797 1.379310 2.251634 9 6 0 -2.371402 -0.775634 -0.603654 10 1 0 -2.335881 -1.180783 -1.640103 11 1 0 -3.323645 -1.149307 -0.149694 12 6 0 -2.379829 0.751884 -0.645916 13 1 0 -3.323450 1.130143 -0.178257 14 1 0 -2.363347 1.118607 -1.699408 15 6 0 1.152001 -1.041702 0.272021 16 6 0 0.622027 -0.867520 -1.133369 17 6 0 0.620993 0.491871 -1.403852 18 6 0 1.180151 1.182126 -0.179228 19 8 0 1.554715 0.208511 0.762034 20 1 0 1.061190 -1.617635 -1.810814 21 1 0 0.963907 0.985653 -2.318038 22 8 0 1.288046 -2.013895 0.990175 23 8 0 1.398738 2.348006 0.090888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.663352 0.000000 3 C 2.385307 1.382824 0.000000 4 C 1.381029 2.390678 1.424076 0.000000 5 H 1.101648 3.761656 3.391873 2.144163 0.000000 6 H 3.761168 1.100942 2.140898 3.392473 4.856817 7 H 3.392035 2.176871 1.096860 2.197142 4.316933 8 H 2.178019 3.395547 2.196372 1.096156 2.507969 9 C 2.515169 1.505565 2.456990 2.868444 3.491864 10 H 3.277104 2.181312 3.391788 3.836992 4.153403 11 H 3.261705 2.115697 2.856250 3.388638 4.192438 12 C 1.500993 2.516420 2.855158 2.447757 2.184694 13 H 2.112591 3.230785 3.334862 2.820688 2.532172 14 H 2.160818 3.307268 3.839959 3.378437 2.478977 15 C 3.388448 2.419436 2.475714 3.020964 4.191820 16 C 3.163895 2.370555 3.041347 3.404415 3.934930 17 C 2.566845 3.081160 3.454702 3.220925 3.004902 18 C 2.451913 3.510145 3.264566 2.696571 2.670907 19 O 3.087875 3.233449 2.772607 2.679467 3.597174 20 H 4.231934 3.112061 3.962654 4.482012 4.979834 21 H 3.321848 4.096091 4.532305 4.178533 3.483382 22 O 4.296172 2.737703 2.704143 3.627727 5.178188 23 O 2.827385 4.522159 4.058212 3.129651 2.567954 6 7 8 9 10 6 H 0.000000 7 H 2.497887 0.000000 8 H 4.313741 2.544396 0.000000 9 C 2.194894 3.401871 3.935484 0.000000 10 H 2.528709 4.304467 4.927067 1.113389 0.000000 11 H 2.522779 3.596652 4.345474 1.119142 1.788292 12 C 3.498351 3.920239 3.392457 1.528125 2.173831 13 H 4.163143 4.282057 3.562065 2.172406 2.907347 14 H 4.198498 4.929344 4.282980 2.188354 2.300319 15 C 2.698646 2.826348 3.650355 3.640325 3.980061 16 C 2.736478 3.764805 4.282128 3.041325 3.017306 17 C 3.787209 4.334137 3.997182 3.346836 3.405391 18 C 4.315240 3.958316 3.098337 4.077560 4.481069 19 O 3.817816 3.120809 2.968710 4.271772 4.778821 20 H 3.134443 4.569803 5.356900 3.734821 3.429296 21 H 4.758253 5.425685 4.889671 4.143131 4.005202 22 O 2.604007 2.597942 4.144978 4.179132 4.554699 23 O 5.411215 4.699640 3.184668 4.945045 5.421814 11 12 13 14 15 11 H 0.000000 12 C 2.179806 0.000000 13 H 2.279630 1.119021 0.000000 14 H 2.909849 1.115618 1.798842 0.000000 15 C 4.496758 4.066126 4.994930 4.572870 0.000000 16 C 4.076193 3.445464 4.524345 3.630091 1.512062 17 C 4.452701 3.105963 4.179487 3.063729 2.332888 18 C 5.071552 3.616125 4.503902 3.856340 2.269324 19 O 5.145222 4.214049 5.052727 4.715737 1.401900 20 H 4.712264 4.337305 5.425919 4.384847 2.162902 21 H 5.257649 3.745826 4.793847 3.386886 3.294534 22 O 4.828510 4.876436 5.702290 5.511724 1.216311 23 O 5.881325 4.167500 4.884127 4.343946 3.403500 16 17 18 19 20 16 C 0.000000 17 C 1.386040 0.000000 18 C 2.328720 1.512883 0.000000 19 O 2.370718 2.375540 1.405062 0.000000 20 H 1.102029 2.193035 3.242666 3.193418 0.000000 21 H 2.225887 1.094142 2.158673 3.231075 2.654025 22 O 2.503437 3.529191 3.404952 2.249944 2.837962 23 O 3.527279 2.506865 1.216560 2.247711 4.410977 21 22 23 21 H 0.000000 22 O 4.477346 0.000000 23 O 2.801429 4.455014 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 -0.946674 -1.370157 -0.415717 2 6 0 -1.234893 1.246388 -0.010673 3 6 0 -0.806121 0.854214 -1.265486 4 6 0 -0.647392 -0.544411 -1.481463 5 1 0 -0.758461 -2.451671 -0.508089 6 1 0 -1.278369 2.322078 0.219709 7 1 0 -0.532756 1.576234 -2.044627 8 1 0 -0.246393 -0.922615 -2.428943 9 6 0 -2.359458 0.449034 0.594560 10 1 0 -2.460369 0.635999 1.687490 11 1 0 -3.303054 0.820306 0.120997 12 6 0 -2.203986 -1.049496 0.338817 13 1 0 -3.055357 -1.407710 -0.292892 14 1 0 -2.240588 -1.620205 1.296708 15 6 0 1.177040 1.203310 0.174780 16 6 0 0.547201 0.699521 1.453776 17 6 0 0.671372 -0.680945 1.453938 18 6 0 1.408941 -1.054101 0.186831 19 8 0 1.756196 0.120512 -0.501571 20 1 0 0.839808 1.332196 2.307339 21 1 0 0.984200 -1.317818 2.286811 22 8 0 1.268585 2.309651 -0.322254 23 8 0 1.777114 -2.116031 -0.278759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1754733 0.9822769 0.7547525 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 475.3882158119 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= 0.999295 0.002026 0.021445 0.030742 Ang= 4.30 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) = 0.193543930496E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0004 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=3.85D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.43D-02 Max=5.35D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.99D-03 Max=1.56D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.06D-03 Max=2.69D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.54D-04 Max=3.19D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.60D-05 Max=7.04D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.48D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.60D-06 Max=3.26D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=5.77D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.39D-07 Max=1.64D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=2.18D-08 Max=2.70D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 97.47 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 -0.047491808 0.013532275 0.027502734 2 6 -0.054729589 -0.011569489 0.021868822 3 6 -0.008088913 -0.002232675 -0.009683265 4 6 -0.002901133 0.005013946 -0.014219295 5 1 0.009533861 0.000482780 -0.005448332 6 1 0.007996133 -0.001390632 -0.005135469 7 1 0.008087288 -0.000383012 -0.000519279 8 1 0.008866690 0.000168755 -0.000904645 9 6 0.020071083 0.008994053 -0.005240982 10 1 0.002796133 -0.002349064 -0.003590059 11 1 -0.002640720 -0.000982814 0.002151314 12 6 0.020024347 -0.009853935 -0.007162664 13 1 -0.002796184 0.001993550 0.001264151 14 1 0.000440795 -0.000198695 -0.003087698 15 6 -0.004621655 0.003308305 -0.012775186 16 6 0.045867619 0.026179703 0.002312750 17 6 0.041433687 -0.017222368 0.022527472 18 6 -0.014393915 -0.006988737 -0.010774741 19 8 0.006277220 0.001074365 0.005088888 20 1 -0.030217637 -0.007265219 -0.005842390 21 1 -0.026848009 0.001467898 -0.009089547 22 8 0.014877968 -0.010734661 0.007483164 23 8 0.008456742 0.008955669 0.003274255 ------------------------------------------------------------------- Cartesian Forces: Max 0.054729589 RMS 0.015693331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025705958 RMS 0.005612992 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 --- -0.01714 0.00036 0.00157 0.00444 0.00786 Eigenvalues --- 0.01076 0.01162 0.01415 0.01507 0.01572 Eigenvalues --- 0.01806 0.02017 0.02200 0.02509 0.02734 Eigenvalues --- 0.03123 0.03235 0.03263 0.03549 0.03846 Eigenvalues --- 0.03901 0.04139 0.04363 0.04516 0.04808 Eigenvalues --- 0.05496 0.06067 0.07500 0.08269 0.08492 Eigenvalues --- 0.09364 0.10619 0.11022 0.11730 0.11871 Eigenvalues --- 0.13946 0.15898 0.16551 0.23405 0.27473 Eigenvalues --- 0.29933 0.30507 0.31004 0.31828 0.32605 Eigenvalues --- 0.33158 0.34702 0.35244 0.35578 0.35777 Eigenvalues --- 0.36603 0.37025 0.37443 0.38270 0.38594 Eigenvalues --- 0.40763 0.44008 0.48234 0.55010 0.63168 Eigenvalues --- 0.68947 1.18775 1.194851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D75 A42 D77 1 0.62547 0.48032 -0.17710 -0.16259 0.15654 A35 R15 D83 D81 D71 1 -0.14537 0.12848 -0.12234 -0.11493 0.10704 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05247 -0.04655 0.01237 -0.01714 2 R2 -0.00306 0.00031 0.00068 0.00036 3 R3 0.02461 -0.00620 0.00312 0.00157 4 R4 -0.53400 0.62547 -0.01064 0.00444 5 R5 0.04711 -0.05093 0.01267 0.00786 6 R6 -0.00280 -0.00020 0.00765 0.01076 7 R7 0.01615 -0.01113 -0.02381 0.01162 8 R8 -0.49969 0.48032 0.01885 0.01415 9 R9 -0.05154 0.05443 -0.00627 0.01507 10 R10 -0.00397 -0.00059 -0.00422 0.01572 11 R11 -0.00372 -0.00109 -0.00367 0.01806 12 R12 -0.01405 0.00057 -0.00311 0.02017 13 R13 -0.00959 0.00124 -0.00057 0.02200 14 R14 0.02976 -0.00042 -0.01017 0.02509 15 R15 -0.32317 0.12848 0.00161 0.02734 16 R16 -0.00921 0.00069 0.00513 0.03123 17 R17 -0.00725 0.00011 0.00537 0.03235 18 R18 0.00473 -0.01050 -0.00831 0.03263 19 R19 0.00546 0.00559 0.01580 0.03549 20 R20 -0.00688 -0.00280 0.00124 0.03846 21 R21 0.04907 -0.05045 -0.00479 0.03901 22 R22 -0.00215 -0.00216 -0.00835 0.04139 23 R23 -0.00150 0.00173 -0.00064 0.04363 24 R24 0.00129 0.00168 -0.02000 0.04516 25 R25 0.00056 0.00297 -0.00210 0.04808 26 R26 -0.00698 -0.00462 0.00089 0.05496 27 A1 -0.03743 0.00706 -0.00007 0.06067 28 A2 -0.01559 0.03442 -0.00007 0.07500 29 A3 -0.01374 0.01028 0.00300 0.08269 30 A4 -0.00544 -0.00219 0.00546 0.08492 31 A5 0.03194 0.01243 0.00357 0.09364 32 A6 0.07803 -0.08825 0.00131 0.10619 33 A7 -0.02918 0.00928 -0.00083 0.11022 34 A8 -0.02000 0.03824 0.00402 0.11730 35 A9 -0.00334 0.03484 0.00065 0.11871 36 A10 -0.00552 0.00419 0.00070 0.13946 37 A11 0.03609 -0.04568 0.00571 0.15898 38 A12 0.05553 -0.07526 0.01098 0.16551 39 A13 -0.01590 0.01102 0.01307 0.23405 40 A14 -0.00034 0.01071 -0.02202 0.27473 41 A15 0.01677 -0.02235 0.01913 0.29933 42 A16 -0.01011 0.00584 0.01464 0.30507 43 A17 -0.00308 0.01418 0.01261 0.31004 44 A18 0.01394 -0.02086 0.01888 0.31828 45 A19 -0.00993 -0.00365 -0.00088 0.32605 46 A20 0.00029 -0.00960 -0.00339 0.33158 47 A21 -0.00608 0.01150 0.00228 0.34702 48 A22 0.00892 0.00535 0.00785 0.35244 49 A23 0.00351 0.00532 0.00266 0.35578 50 A24 0.00423 -0.01001 0.00524 0.35777 51 A25 -0.04298 0.10025 -0.00138 0.36603 52 A26 -0.03705 0.01002 -0.00381 0.37025 53 A27 0.01761 -0.00615 0.00612 0.37443 54 A28 0.00316 0.00063 -0.00689 0.38270 55 A29 0.00324 -0.00736 -0.00490 0.38594 56 A30 0.01877 0.00283 -0.00790 0.40763 57 A31 -0.00444 -0.00098 0.00707 0.44008 58 A32 0.00060 -0.01251 0.00259 0.48234 59 A33 -0.01287 0.00083 0.00931 0.55010 60 A34 0.01229 0.01103 0.00114 0.63168 61 A35 0.12635 -0.14537 -0.00510 0.68947 62 A36 0.01017 -0.01088 -0.00139 1.18775 63 A37 -0.01314 0.03746 0.01991 1.19485 64 A38 -0.01411 0.01287 0.000001000.00000 65 A39 -0.00442 0.05220 0.000001000.00000 66 A40 -0.03571 -0.00052 0.000001000.00000 67 A41 0.02667 -0.03223 0.000001000.00000 68 A42 0.13901 -0.16259 0.000001000.00000 69 A43 0.00529 0.06862 0.000001000.00000 70 A44 0.00717 0.00931 0.000001000.00000 71 A45 -0.07456 0.00127 0.000001000.00000 72 A46 0.00574 0.03693 0.000001000.00000 73 A47 -0.00840 -0.01554 0.000001000.00000 74 A48 -0.00924 0.00035 0.000001000.00000 75 A49 0.01826 0.01253 0.000001000.00000 76 A50 0.01675 -0.00008 0.000001000.00000 77 A51 0.07350 -0.05654 0.000001000.00000 78 D1 -0.01504 -0.00969 0.000001000.00000 79 D2 -0.00178 -0.02467 0.000001000.00000 80 D3 0.07317 -0.06720 0.000001000.00000 81 D4 0.08643 -0.08218 0.000001000.00000 82 D5 -0.00516 0.01750 0.000001000.00000 83 D6 0.00809 0.00251 0.000001000.00000 84 D7 -0.07690 0.06019 0.000001000.00000 85 D8 -0.08297 0.05301 0.000001000.00000 86 D9 -0.07671 0.04872 0.000001000.00000 87 D10 0.01838 0.00344 0.000001000.00000 88 D11 0.01230 -0.00375 0.000001000.00000 89 D12 0.01857 -0.00804 0.000001000.00000 90 D13 -0.05330 0.03240 0.000001000.00000 91 D14 -0.05938 0.02521 0.000001000.00000 92 D15 -0.05312 0.02092 0.000001000.00000 93 D16 0.04398 -0.02941 0.000001000.00000 94 D17 0.02809 -0.03036 0.000001000.00000 95 D18 -0.06755 0.04689 0.000001000.00000 96 D19 0.01077 -0.01047 0.000001000.00000 97 D20 -0.00512 -0.01142 0.000001000.00000 98 D21 -0.10076 0.06583 0.000001000.00000 99 D22 0.03529 -0.03615 0.000001000.00000 100 D23 0.01940 -0.03710 0.000001000.00000 101 D24 -0.07624 0.04015 0.000001000.00000 102 D25 0.01055 -0.00010 0.000001000.00000 103 D26 0.00138 0.01079 0.000001000.00000 104 D27 -0.07407 0.07982 0.000001000.00000 105 D28 -0.08324 0.09070 0.000001000.00000 106 D29 -0.01827 0.02885 0.000001000.00000 107 D30 -0.02744 0.03974 0.000001000.00000 108 D31 0.04903 -0.06412 0.000001000.00000 109 D32 0.05468 -0.06530 0.000001000.00000 110 D33 0.05653 -0.07706 0.000001000.00000 111 D34 -0.04017 0.01311 0.000001000.00000 112 D35 -0.03451 0.01193 0.000001000.00000 113 D36 -0.03266 0.00016 0.000001000.00000 114 D37 0.02676 -0.07493 0.000001000.00000 115 D38 0.03242 -0.07611 0.000001000.00000 116 D39 0.03427 -0.08788 0.000001000.00000 117 D40 0.03730 -0.03088 0.000001000.00000 118 D41 0.02329 -0.01098 0.000001000.00000 119 D42 0.10917 -0.06016 0.000001000.00000 120 D43 0.05555 -0.03383 0.000001000.00000 121 D44 0.04154 -0.01392 0.000001000.00000 122 D45 0.12742 -0.06310 0.000001000.00000 123 D46 0.03814 -0.00769 0.000001000.00000 124 D47 0.02414 0.01221 0.000001000.00000 125 D48 0.11002 -0.03697 0.000001000.00000 126 D49 0.01128 -0.00560 0.000001000.00000 127 D50 -0.00102 0.00765 0.000001000.00000 128 D51 0.01959 -0.01490 0.000001000.00000 129 D52 0.00729 -0.00165 0.000001000.00000 130 D53 0.03184 -0.02349 0.000001000.00000 131 D54 0.03142 -0.01323 0.000001000.00000 132 D55 0.01939 -0.00723 0.000001000.00000 133 D56 0.01503 0.00910 0.000001000.00000 134 D57 0.01383 0.01537 0.000001000.00000 135 D58 0.00605 0.01941 0.000001000.00000 136 D59 0.02971 0.00154 0.000001000.00000 137 D60 0.02850 0.00781 0.000001000.00000 138 D61 0.02072 0.01185 0.000001000.00000 139 D62 0.01435 -0.00222 0.000001000.00000 140 D63 0.01314 0.00405 0.000001000.00000 141 D64 0.00536 0.00809 0.000001000.00000 142 D65 0.09073 -0.05377 0.000001000.00000 143 D66 -0.03250 0.03628 0.000001000.00000 144 D67 0.01273 -0.01409 0.000001000.00000 145 D68 -0.05231 0.04106 0.000001000.00000 146 D69 -0.03490 0.10225 0.000001000.00000 147 D70 0.01032 0.05188 0.000001000.00000 148 D71 -0.05471 0.10704 0.000001000.00000 149 D72 -0.01581 0.04579 0.000001000.00000 150 D73 -0.01400 -0.00921 0.000001000.00000 151 D74 -0.02141 0.00067 0.000001000.00000 152 D75 0.13222 -0.17710 0.000001000.00000 153 D76 0.06550 -0.10001 0.000001000.00000 154 D77 -0.15634 0.15654 0.000001000.00000 155 D78 -0.00271 -0.02123 0.000001000.00000 156 D79 -0.06942 0.05587 0.000001000.00000 157 D80 -0.09976 0.06284 0.000001000.00000 158 D81 0.05387 -0.11493 0.000001000.00000 159 D82 -0.01285 -0.03784 0.000001000.00000 160 D83 0.12751 -0.12234 0.000001000.00000 161 D84 0.06451 -0.04328 0.000001000.00000 162 D85 0.05471 -0.03021 0.000001000.00000 163 D86 0.06857 -0.08677 0.000001000.00000 164 D87 -0.00797 0.05069 0.000001000.00000 165 D88 0.00589 -0.00587 0.000001000.00000 166 D89 0.08750 0.00310 0.000001000.00000 167 D90 0.10135 -0.05346 0.000001000.00000 168 D91 0.01497 -0.05914 0.000001000.00000 169 D92 0.00444 -0.01215 0.000001000.00000 RFO step: Lambda0=6.478533172D-03 Lambda=-4.41074246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.04605921 RMS(Int)= 0.00169029 Iteration 2 RMS(Cart)= 0.00137339 RMS(Int)= 0.00110986 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00110986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 -0.01087 0.00000 -0.00516 -0.00581 2.60395 R2 2.08181 0.00173 0.00000 0.00073 0.00073 2.08254 R3 2.83646 -0.00588 0.00000 -0.00918 -0.00881 2.82765 R4 4.85063 0.01321 0.00000 -0.16004 -0.15968 4.69096 R5 2.61316 -0.00444 0.00000 -0.00291 -0.00335 2.60981 R6 2.08048 0.00200 0.00000 0.00088 0.00088 2.08136 R7 2.84511 -0.00805 0.00000 -0.00827 -0.00817 2.83694 R8 4.47970 0.02571 0.00000 -0.06389 -0.06286 4.41684 R9 2.69111 0.01029 0.00000 0.00015 -0.00105 2.69007 R10 2.07276 0.00159 0.00000 0.00259 0.00259 2.07535 R11 2.07144 0.00147 0.00000 0.00260 0.00260 2.07404 R12 2.10400 0.00178 0.00000 0.00388 0.00332 2.10732 R13 2.11487 0.00345 0.00000 0.00607 0.00607 2.12094 R14 2.88774 -0.00458 0.00000 -0.00487 -0.00437 2.88337 R15 6.48043 -0.00703 0.00000 -0.12046 -0.12119 6.35924 R16 2.11464 0.00356 0.00000 0.00617 0.00617 2.12082 R17 2.10821 0.00286 0.00000 0.00395 0.00395 2.11217 R18 2.85738 0.00302 0.00000 -0.00074 -0.00093 2.85645 R19 2.64921 0.00228 0.00000 0.00291 0.00253 2.65174 R20 2.29849 0.01466 0.00000 0.00411 0.00411 2.30260 R21 2.61924 -0.00909 0.00000 -0.00432 -0.00336 2.61588 R22 2.08253 0.00112 0.00000 -0.00154 -0.00102 2.08151 R23 2.85893 -0.00408 0.00000 -0.00826 -0.00791 2.85102 R24 2.06763 -0.00016 0.00000 -0.00146 -0.00146 2.06617 R25 2.65518 0.00255 0.00000 0.00320 0.00314 2.65833 R26 2.29897 0.01083 0.00000 0.00452 0.00452 2.30349 A1 2.07746 0.00291 0.00000 0.01714 0.01532 2.09278 A2 2.02831 0.00292 0.00000 0.01288 0.01253 2.04084 A3 1.83895 -0.00299 0.00000 -0.04544 -0.04567 1.79328 A4 1.97685 0.00100 0.00000 0.01092 0.01084 1.98769 A5 1.78951 -0.00306 0.00000 -0.02569 -0.02556 1.76396 A6 1.67550 -0.00459 0.00000 0.01088 0.01142 1.68692 A7 2.07057 0.00326 0.00000 0.01401 0.01297 2.08354 A8 2.03330 0.00149 0.00000 0.00802 0.00777 2.04106 A9 1.83595 -0.00402 0.00000 -0.05370 -0.05360 1.78235 A10 1.98651 0.00076 0.00000 0.00825 0.00817 1.99467 A11 1.69694 -0.00219 0.00000 -0.00187 -0.00177 1.69517 A12 1.76298 -0.00238 0.00000 0.01048 0.01063 1.77361 A13 2.03836 0.00108 0.00000 0.00620 0.00627 2.04463 A14 2.13551 -0.00054 0.00000 -0.00369 -0.00375 2.13176 A15 2.10713 -0.00068 0.00000 -0.00330 -0.00338 2.10375 A16 2.03314 -0.00075 0.00000 0.00610 0.00595 2.03908 A17 2.14125 0.00037 0.00000 -0.00406 -0.00402 2.13723 A18 2.10683 0.00029 0.00000 -0.00273 -0.00271 2.10411 A19 1.95344 0.00096 0.00000 0.00781 0.00795 1.96139 A20 1.85874 -0.00117 0.00000 -0.00255 -0.00244 1.85630 A21 1.95635 0.00129 0.00000 0.00588 0.00538 1.96174 A22 1.85797 -0.00095 0.00000 -0.00705 -0.00727 1.85070 A23 1.91577 0.00007 0.00000 -0.00244 -0.00226 1.91351 A24 1.91802 -0.00038 0.00000 -0.00249 -0.00226 1.91576 A25 1.69542 0.00260 0.00000 -0.02450 -0.02514 1.67028 A26 1.95935 0.00407 0.00000 0.00825 0.00777 1.96712 A27 1.85995 -0.00285 0.00000 -0.00553 -0.00552 1.85442 A28 1.92817 0.00041 0.00000 0.00266 0.00294 1.93110 A29 1.90814 -0.00082 0.00000 -0.00358 -0.00343 1.90471 A30 1.93331 -0.00176 0.00000 -0.00218 -0.00208 1.93123 A31 1.87129 0.00076 0.00000 -0.00021 -0.00028 1.87100 A32 1.89951 -0.00041 0.00000 0.00179 0.00156 1.90108 A33 2.31864 0.00559 0.00000 0.01110 0.01118 2.32982 A34 2.06497 -0.00521 0.00000 -0.01276 -0.01268 2.05228 A35 1.28047 0.01657 0.00000 0.07777 0.07797 1.35844 A36 1.87254 -0.00510 0.00000 -0.01247 -0.01256 1.85998 A37 2.14796 -0.00844 0.00000 -0.06756 -0.06849 2.07947 A38 1.86986 -0.00059 0.00000 -0.00207 -0.00132 1.86853 A39 1.93186 -0.00643 0.00000 -0.00472 -0.00310 1.92877 A40 2.15067 0.00815 0.00000 0.03745 0.03461 2.18528 A41 1.78326 0.00549 0.00000 0.03191 0.03194 1.81519 A42 1.19290 0.01078 0.00000 0.07730 0.07789 1.27079 A43 2.18756 -0.01335 0.00000 -0.10142 -0.10327 2.08428 A44 1.86423 0.00380 0.00000 0.00366 0.00242 1.86664 A45 2.22111 0.00274 0.00000 0.02145 0.01722 2.23834 A46 1.93327 -0.00384 0.00000 0.00874 0.01306 1.94634 A47 1.90143 -0.00008 0.00000 0.00187 0.00250 1.90393 A48 2.32318 0.00386 0.00000 0.01013 0.00981 2.33299 A49 2.05717 -0.00409 0.00000 -0.01161 -0.01196 2.04521 A50 1.88307 -0.00294 0.00000 -0.00458 -0.00453 1.87854 A51 1.03320 0.00757 0.00000 0.07567 0.07605 1.10925 D1 -3.05283 0.00190 0.00000 0.02809 0.02896 -3.02388 D2 0.02164 0.00053 0.00000 0.01616 0.01668 0.03832 D3 0.77002 -0.00857 0.00000 -0.03651 -0.03627 0.73375 D4 -2.43870 -0.00994 0.00000 -0.04845 -0.04855 -2.48724 D5 -1.05976 -0.00257 0.00000 -0.02834 -0.02808 -1.08784 D6 2.01471 -0.00395 0.00000 -0.04027 -0.04036 1.97436 D7 -0.75883 0.00629 0.00000 0.03835 0.03837 -0.72045 D8 1.32971 0.00580 0.00000 0.03517 0.03508 1.36478 D9 -2.92629 0.00531 0.00000 0.03318 0.03314 -2.89314 D10 3.02551 -0.00426 0.00000 -0.02493 -0.02466 3.00084 D11 -1.16915 -0.00475 0.00000 -0.02811 -0.02796 -1.19711 D12 0.85805 -0.00524 0.00000 -0.03010 -0.02990 0.82815 D13 1.16814 0.00111 0.00000 -0.00411 -0.00425 1.16389 D14 -3.02651 0.00062 0.00000 -0.00729 -0.00755 -3.03406 D15 -0.99932 0.00013 0.00000 -0.00928 -0.00948 -1.00880 D16 0.83583 0.00129 0.00000 0.02021 0.02019 0.85601 D17 -0.96984 -0.00224 0.00000 0.01782 0.01539 -0.95446 D18 -2.72794 -0.00798 0.00000 -0.07046 -0.06688 -2.79482 D19 3.02119 0.00169 0.00000 0.00585 0.00623 3.02741 D20 1.21552 -0.00183 0.00000 0.00347 0.00143 1.21694 D21 -0.54258 -0.00758 0.00000 -0.08482 -0.08084 -0.62342 D22 -1.24647 0.00070 0.00000 0.01481 0.01510 -1.23137 D23 -3.05214 -0.00283 0.00000 0.01242 0.01031 -3.04184 D24 1.47295 -0.00857 0.00000 -0.07587 -0.07196 1.40099 D25 3.04381 -0.00242 0.00000 -0.02121 -0.02173 3.02208 D26 -0.02724 -0.00005 0.00000 -0.00856 -0.00882 -0.03607 D27 -0.76369 0.00617 0.00000 0.02757 0.02719 -0.73650 D28 2.44844 0.00854 0.00000 0.04022 0.04010 2.48855 D29 1.17167 0.00143 0.00000 0.00996 0.00984 1.18151 D30 -1.89938 0.00380 0.00000 0.02261 0.02275 -1.87663 D31 2.87045 -0.00385 0.00000 -0.01495 -0.01464 2.85581 D32 -1.38897 -0.00518 0.00000 -0.02081 -0.02065 -1.40962 D33 0.70915 -0.00565 0.00000 -0.02210 -0.02188 0.68727 D34 -0.90554 0.00525 0.00000 0.03369 0.03365 -0.87189 D35 1.11823 0.00392 0.00000 0.02783 0.02763 1.14586 D36 -3.06684 0.00345 0.00000 0.02654 0.02641 -3.04043 D37 0.89323 0.00182 0.00000 0.03928 0.03954 0.93277 D38 2.91700 0.00049 0.00000 0.03342 0.03353 2.95052 D39 -1.26807 0.00002 0.00000 0.03213 0.03230 -1.23577 D40 0.66575 0.00378 0.00000 0.01734 0.01825 0.68399 D41 -1.13615 -0.00092 0.00000 -0.00276 -0.00225 -1.13840 D42 2.48452 0.00714 0.00000 0.06770 0.06467 2.54918 D43 -1.46956 0.00242 0.00000 0.02018 0.02119 -1.44837 D44 3.01173 -0.00228 0.00000 0.00008 0.00069 3.01242 D45 0.34921 0.00578 0.00000 0.07054 0.06761 0.41682 D46 2.78792 0.00279 0.00000 0.00960 0.01059 2.79851 D47 0.98602 -0.00190 0.00000 -0.01050 -0.00991 0.97611 D48 -1.67650 0.00615 0.00000 0.05996 0.05701 -1.61949 D49 0.00696 0.00083 0.00000 0.00300 0.00295 0.00991 D50 -3.06893 0.00217 0.00000 0.01475 0.01504 -3.05388 D51 3.07923 -0.00149 0.00000 -0.00946 -0.00976 3.06947 D52 0.00334 -0.00015 0.00000 0.00228 0.00233 0.00567 D53 -0.51723 -0.00331 0.00000 -0.00854 -0.00876 -0.52599 D54 -2.54146 -0.00185 0.00000 -0.00541 -0.00566 -2.54712 D55 1.66667 -0.00089 0.00000 0.00290 0.00234 1.66901 D56 0.03165 -0.00127 0.00000 -0.00991 -0.01012 0.02152 D57 -2.02855 0.00030 0.00000 -0.00578 -0.00578 -2.03433 D58 2.19625 0.00093 0.00000 -0.00202 -0.00210 2.19415 D59 -2.15057 -0.00350 0.00000 -0.02248 -0.02270 -2.17327 D60 2.07242 -0.00193 0.00000 -0.01835 -0.01836 2.05406 D61 0.01403 -0.00130 0.00000 -0.01459 -0.01468 -0.00065 D62 2.09491 -0.00217 0.00000 -0.01104 -0.01128 2.08364 D63 0.03472 -0.00059 0.00000 -0.00691 -0.00694 0.02779 D64 -2.02367 0.00003 0.00000 -0.00315 -0.00326 -2.02692 D65 -0.44577 -0.00256 0.00000 0.01202 0.01231 -0.43347 D66 -1.88831 0.00173 0.00000 -0.01001 -0.01034 -1.89865 D67 -0.08291 0.00047 0.00000 -0.00380 -0.00363 -0.08654 D68 2.30520 0.00561 0.00000 0.04158 0.04035 2.34554 D69 1.26569 0.00561 0.00000 -0.02276 -0.02284 1.24285 D70 3.07109 0.00435 0.00000 -0.01655 -0.01612 3.05497 D71 -0.82399 0.00950 0.00000 0.02882 0.02785 -0.79614 D72 0.11154 0.00134 0.00000 -0.00460 -0.00496 0.10658 D73 -3.04038 -0.00182 0.00000 0.00620 0.00544 -3.03494 D74 0.13719 0.00111 0.00000 0.00014 -0.00044 0.13675 D75 1.37261 0.01426 0.00000 0.08971 0.09010 1.46271 D76 -2.57099 0.01600 0.00000 0.13439 0.13742 -2.43357 D77 -1.21407 -0.01531 0.00000 -0.07994 -0.08081 -1.29488 D78 0.02135 -0.00216 0.00000 0.00963 0.00973 0.03108 D79 2.36094 -0.00042 0.00000 0.05431 0.05705 2.41799 D80 2.79879 -0.01261 0.00000 -0.10615 -0.10888 2.68991 D81 -2.24898 0.00055 0.00000 -0.01658 -0.01834 -2.26731 D82 0.09061 0.00229 0.00000 0.02810 0.02898 0.11959 D83 2.23685 0.00705 0.00000 0.03067 0.03223 2.26909 D84 -1.80194 0.00701 0.00000 0.05973 0.06267 -1.73927 D85 1.73439 0.01071 0.00000 0.04119 0.04100 1.77538 D86 -1.46712 0.00386 0.00000 0.04889 0.04855 -1.41857 D87 0.04626 0.00324 0.00000 -0.01268 -0.01302 0.03324 D88 3.12794 -0.00361 0.00000 -0.00499 -0.00547 3.12248 D89 -2.43699 -0.00080 0.00000 -0.05617 -0.05470 -2.49169 D90 0.64469 -0.00766 0.00000 -0.04847 -0.04715 0.59754 D91 -0.09851 -0.00275 0.00000 0.01055 0.01092 -0.08759 D92 3.09255 0.00262 0.00000 0.00342 0.00402 3.09657 Item Value Threshold Converged? Maximum Force 0.025706 0.000450 NO RMS Force 0.005613 0.000300 NO Maximum Displacement 0.276523 0.001800 NO RMS Displacement 0.045919 0.001200 NO Predicted change in Energy=-1.694779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263341 1.350710 0.109681 2 6 0 -1.277466 -1.321954 0.235838 3 6 0 -0.994169 -0.637843 1.401616 4 6 0 -0.980261 0.783975 1.333376 5 1 0 -1.158218 2.438863 -0.029419 6 1 0 -1.187046 -2.419499 0.217841 7 1 0 -0.711505 -1.154780 2.328429 8 1 0 -0.681835 1.381500 2.204286 9 6 0 -2.386126 -0.779644 -0.618854 10 1 0 -2.364553 -1.192482 -1.654541 11 1 0 -3.344548 -1.141758 -0.160620 12 6 0 -2.384630 0.745154 -0.674547 13 1 0 -3.333234 1.130925 -0.215350 14 1 0 -2.361716 1.100896 -1.733886 15 6 0 1.208336 -1.046502 0.294432 16 6 0 0.599792 -0.854815 -1.075886 17 6 0 0.578988 0.506850 -1.324116 18 6 0 1.213938 1.180849 -0.133012 19 8 0 1.638418 0.198007 0.779521 20 1 0 0.970965 -1.621952 -1.773747 21 1 0 0.817577 1.028944 -2.254681 22 8 0 1.381460 -2.020085 1.006377 23 8 0 1.456343 2.342246 0.146709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.675678 0.000000 3 C 2.386607 1.381052 0.000000 4 C 1.377952 2.393295 1.423523 0.000000 5 H 1.102033 3.772046 3.397189 2.151170 0.000000 6 H 3.772531 1.101409 2.147748 3.398444 4.864735 7 H 3.391880 2.174212 1.098228 2.195708 4.321258 8 H 2.174044 3.396797 2.195354 1.097533 2.516823 9 C 2.515913 1.501242 2.457631 2.869245 3.494851 10 H 3.285266 2.184503 3.394948 3.840611 4.157275 11 H 3.258356 2.112457 2.866843 3.395633 4.197393 12 C 1.496329 2.515462 2.855961 2.450615 2.188362 13 H 2.106753 3.232085 3.348783 2.838205 2.544793 14 H 2.160457 3.305392 3.837287 3.378898 2.478663 15 C 3.448179 2.501703 2.498777 3.036446 4.225307 16 C 3.121085 2.337293 2.953947 3.314626 3.877372 17 C 2.482347 3.037171 3.348845 3.093593 2.902895 18 C 2.494928 3.550658 3.246300 2.668766 2.687090 19 O 3.193371 3.332905 2.831283 2.739999 3.673826 20 H 4.168471 3.030491 3.861756 4.387481 4.905744 21 H 3.166064 4.014799 4.407846 4.020744 3.292936 22 O 4.377362 2.854997 2.776765 3.680681 5.234984 23 O 2.895030 4.572529 4.057183 3.126248 2.622267 6 7 8 9 10 6 H 0.000000 7 H 2.506040 0.000000 8 H 4.318425 2.539490 0.000000 9 C 2.197038 3.410508 3.942750 0.000000 10 H 2.529408 4.312545 4.934316 1.115145 0.000000 11 H 2.535876 3.623321 4.364591 1.122354 1.787390 12 C 3.499370 3.927717 3.404722 1.525815 2.171457 13 H 4.171245 4.309144 3.598242 2.170277 2.899627 14 H 4.193122 4.930890 4.290681 2.186395 2.294753 15 C 2.762035 2.799046 3.621530 3.718260 4.072510 16 C 2.704580 3.660442 4.171715 3.021628 3.039112 17 C 3.749670 4.215148 3.847637 3.308227 3.414871 18 C 4.341696 3.901434 3.016153 4.127958 4.555585 19 O 3.892308 3.122705 2.968870 4.371294 4.886910 20 H 3.042945 4.458341 5.251402 3.648743 3.365165 21 H 4.692934 5.302041 4.717512 4.026243 3.926940 22 O 2.716347 2.622418 4.154871 4.286581 4.668835 23 O 5.446722 4.657108 3.119048 5.009676 5.507999 11 12 13 14 15 11 H 0.000000 12 C 2.178532 0.000000 13 H 2.273371 1.122288 0.000000 14 H 2.910433 1.117710 1.802970 0.000000 15 C 4.576559 4.130176 5.062304 4.633644 0.000000 16 C 4.059293 3.409949 4.489140 3.609474 1.511568 17 C 4.412003 3.043314 4.113917 3.027961 2.329952 18 C 5.116157 3.665076 4.548192 3.918481 2.268002 19 O 5.244882 4.312610 5.155330 4.809730 1.403240 20 H 4.632107 4.251053 5.341635 4.303750 2.159827 21 H 5.140070 3.582107 4.625852 3.222470 3.310308 22 O 4.946564 4.965430 5.800847 5.591148 1.218484 23 O 5.939806 4.240076 4.953628 4.433415 3.401021 16 17 18 19 20 16 C 0.000000 17 C 1.384263 0.000000 18 C 2.325966 1.508696 0.000000 19 O 2.372701 2.375513 1.406726 0.000000 20 H 1.101490 2.210795 3.256800 3.205764 0.000000 21 H 2.232832 1.093370 2.163713 3.251248 2.698532 22 O 2.510912 3.529952 3.401801 2.244421 2.838328 23 O 3.528402 2.510330 1.218953 2.243070 4.431548 21 22 23 21 H 0.000000 22 O 4.499894 0.000000 23 O 2.810597 4.446861 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 -1.017789 -1.350697 -0.411696 2 6 0 -1.232092 1.291701 -0.049676 3 6 0 -0.742363 0.860368 -1.266813 4 6 0 -0.622190 -0.545214 -1.457378 5 1 0 -0.843983 -2.437895 -0.459331 6 1 0 -1.234283 2.368713 0.180851 7 1 0 -0.382428 1.560114 -2.032912 8 1 0 -0.163578 -0.947399 -2.369793 9 6 0 -2.396395 0.535595 0.521666 10 1 0 -2.545702 0.742772 1.607176 11 1 0 -3.311941 0.925700 0.002752 12 6 0 -2.278459 -0.969173 0.298340 13 1 0 -3.123443 -1.311211 -0.356292 14 1 0 -2.367155 -1.519603 1.267070 15 6 0 1.253678 1.169406 0.204310 16 6 0 0.486698 0.685472 1.413602 17 6 0 0.543871 -0.697577 1.403987 18 6 0 1.383517 -1.094850 0.215150 19 8 0 1.843821 0.066488 -0.431605 20 1 0 0.698694 1.323778 2.285899 21 1 0 0.698788 -1.374495 2.248522 22 8 0 1.439875 2.269425 -0.285581 23 8 0 1.754326 -2.165995 -0.233176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1956099 0.9654487 0.7359424 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 474.5071986846 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= 0.999699 0.002627 0.016413 0.018050 Ang= 2.81 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) = 0.233840736450E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0000 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=3.95D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.36D-02 Max=5.24D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.72D-03 Max=1.69D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.04D-03 Max=2.65D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.76D-04 Max=3.12D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.73D-05 Max=7.97D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.41D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.50D-06 Max=3.86D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=6.18D-07 Max=1.24D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.42D-07 Max=1.60D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=1.96D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.52D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 98.25 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 -0.037376550 0.012831456 0.018196922 2 6 -0.042129934 -0.011127372 0.015656305 3 6 -0.005303456 0.000400665 -0.005987547 4 6 -0.001808377 0.000704495 -0.008329385 5 1 0.008035503 -0.000251066 -0.003979308 6 1 0.006921731 -0.000546221 -0.003920451 7 1 0.006780975 0.000022464 -0.000915388 8 1 0.007445144 -0.000306134 -0.001195966 9 6 0.015113037 0.006489215 -0.005281544 10 1 0.003434394 -0.002326428 -0.002527247 11 1 -0.001533393 -0.000322404 0.001558227 12 6 0.014441991 -0.007130671 -0.006644827 13 1 -0.001854948 0.001420186 0.000094938 14 1 0.000556670 -0.000328301 -0.001798917 15 6 -0.005146738 0.001454527 -0.006621857 16 6 0.040188217 0.016408125 0.004302571 17 6 0.036779447 -0.009462866 0.016468492 18 6 -0.010007645 -0.002886628 -0.005385740 19 8 0.003216985 0.000777841 0.002852342 20 1 -0.028928945 -0.004344687 -0.004536729 21 1 -0.024921957 0.000159145 -0.006126906 22 8 0.010323514 -0.006174077 0.002932700 23 8 0.005774335 0.004538737 0.001189314 ------------------------------------------------------------------- Cartesian Forces: Max 0.042129934 RMS 0.012423882 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018051770 RMS 0.004110556 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 --- -0.02295 0.00045 0.00174 0.00470 0.00874 Eigenvalues --- 0.01093 0.01149 0.01348 0.01473 0.01592 Eigenvalues --- 0.01809 0.01990 0.02156 0.02502 0.02653 Eigenvalues --- 0.03012 0.03200 0.03231 0.03454 0.03777 Eigenvalues --- 0.03838 0.04012 0.04328 0.04378 0.04741 Eigenvalues --- 0.05545 0.06156 0.07590 0.07858 0.08421 Eigenvalues --- 0.08568 0.10674 0.11054 0.11747 0.11896 Eigenvalues --- 0.13886 0.15842 0.16547 0.20805 0.25776 Eigenvalues --- 0.29282 0.30538 0.30831 0.31662 0.32253 Eigenvalues --- 0.33313 0.34768 0.35098 0.35421 0.35738 Eigenvalues --- 0.36452 0.37135 0.37512 0.38364 0.38601 Eigenvalues --- 0.40862 0.43245 0.48316 0.55559 0.63346 Eigenvalues --- 0.68988 1.17794 1.185501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D75 A42 D77 1 0.60153 0.50843 -0.17453 -0.15785 0.15635 A35 D83 D81 R15 D71 1 -0.14753 -0.14016 -0.13328 0.12446 0.10572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05642 -0.05898 0.01164 -0.02295 2 R2 -0.00350 0.00023 0.00019 0.00045 3 R3 0.02828 -0.00649 0.00225 0.00174 4 R4 -0.51813 0.60153 -0.01112 0.00470 5 R5 0.05108 -0.06393 0.01007 0.00874 6 R6 -0.00325 -0.00058 0.00302 0.01093 7 R7 0.02078 -0.01167 0.01370 0.01149 8 R8 -0.49519 0.50843 0.01955 0.01348 9 R9 -0.05390 0.07006 0.01382 0.01473 10 R10 -0.00483 -0.00071 -0.00487 0.01592 11 R11 -0.00455 -0.00117 -0.00366 0.01809 12 R12 -0.01439 0.00090 0.00033 0.01990 13 R13 -0.01158 0.00139 0.00111 0.02156 14 R14 0.03072 0.00011 -0.00940 0.02502 15 R15 -0.32856 0.12446 0.00039 0.02653 16 R16 -0.01123 0.00079 -0.00217 0.03012 17 R17 -0.00862 -0.00009 0.00656 0.03200 18 R18 0.00448 -0.00714 -0.00765 0.03231 19 R19 0.00432 0.00597 0.01352 0.03454 20 R20 -0.00829 -0.00349 -0.00610 0.03777 21 R21 0.05546 -0.06630 -0.00233 0.03838 22 R22 -0.00105 -0.00359 0.00837 0.04012 23 R23 0.00083 0.00468 -0.00881 0.04328 24 R24 0.00160 0.00154 0.00861 0.04378 25 R25 -0.00014 0.00306 -0.00053 0.04741 26 R26 -0.00849 -0.00477 0.00001 0.05545 27 A1 -0.03945 0.00893 -0.00030 0.06156 28 A2 -0.01750 0.03711 0.00008 0.07590 29 A3 -0.00296 0.00105 -0.00446 0.07858 30 A4 -0.00472 -0.00182 -0.00009 0.08421 31 A5 0.03837 0.00305 0.00325 0.08568 32 A6 0.07387 -0.08288 0.00080 0.10674 33 A7 -0.03086 0.01118 -0.00064 0.11054 34 A8 -0.02137 0.04095 0.00194 0.11747 35 A9 0.00849 0.02084 -0.00175 0.11896 36 A10 -0.00602 0.00472 0.00134 0.13886 37 A11 0.04012 -0.04356 0.00441 0.15842 38 A12 0.05124 -0.07719 0.00748 0.16547 39 A13 -0.01642 0.01130 -0.02088 0.20805 40 A14 -0.00037 0.01490 -0.01340 0.25776 41 A15 0.01770 -0.02678 0.00801 0.29282 42 A16 -0.01103 0.00757 0.00322 0.30538 43 A17 -0.00280 0.01695 0.00364 0.30831 44 A18 0.01495 -0.02532 -0.00374 0.31662 45 A19 -0.01094 -0.00336 -0.00035 0.32253 46 A20 0.00183 -0.01262 0.00077 0.33313 47 A21 -0.00842 0.01351 0.00111 0.34768 48 A22 0.00959 0.00662 0.00319 0.35098 49 A23 0.00377 0.00573 0.00063 0.35421 50 A24 0.00558 -0.01129 -0.00274 0.35738 51 A25 -0.03691 0.09935 0.00077 0.36452 52 A26 -0.03703 0.01121 -0.00193 0.37135 53 A27 0.01827 -0.00812 0.00293 0.37512 54 A28 0.00205 0.00136 0.00274 0.38364 55 A29 0.00496 -0.00916 0.00033 0.38601 56 A30 0.01737 0.00414 -0.00294 0.40862 57 A31 -0.00410 -0.00075 0.00402 0.43245 58 A32 -0.00042 -0.01468 0.00093 0.48316 59 A33 -0.01590 0.00541 0.00440 0.55559 60 A34 0.01632 0.00928 0.00007 0.63346 61 A35 0.12059 -0.14753 -0.00178 0.68988 62 A36 0.01388 -0.01701 -0.00033 1.17794 63 A37 -0.00404 0.02551 0.01082 1.18550 64 A38 -0.01257 0.01580 0.000001000.00000 65 A39 0.00107 0.05380 0.000001000.00000 66 A40 -0.05033 0.01206 0.000001000.00000 67 A41 0.02328 -0.02364 0.000001000.00000 68 A42 0.13452 -0.15785 0.000001000.00000 69 A43 0.01516 0.04487 0.000001000.00000 70 A44 0.00392 0.01088 0.000001000.00000 71 A45 -0.08385 0.01357 0.000001000.00000 72 A46 0.01052 0.03535 0.000001000.00000 73 A47 -0.00791 -0.01614 0.000001000.00000 74 A48 -0.01292 0.00226 0.000001000.00000 75 A49 0.02134 0.01177 0.000001000.00000 76 A50 0.01899 -0.00151 0.000001000.00000 77 A51 0.06590 -0.03929 0.000001000.00000 78 D1 -0.02317 -0.00571 0.000001000.00000 79 D2 -0.00635 -0.01831 0.000001000.00000 80 D3 0.08323 -0.08068 0.000001000.00000 81 D4 0.10005 -0.09328 0.000001000.00000 82 D5 0.00421 0.00294 0.000001000.00000 83 D6 0.02103 -0.00966 0.000001000.00000 84 D7 -0.08626 0.07213 0.000001000.00000 85 D8 -0.08955 0.06207 0.000001000.00000 86 D9 -0.08310 0.05731 0.000001000.00000 87 D10 0.02563 -0.00109 0.000001000.00000 88 D11 0.02234 -0.01115 0.000001000.00000 89 D12 0.02879 -0.01592 0.000001000.00000 90 D13 -0.05247 0.03661 0.000001000.00000 91 D14 -0.05576 0.02655 0.000001000.00000 92 D15 -0.04931 0.02179 0.000001000.00000 93 D16 0.04034 -0.01977 0.000001000.00000 94 D17 0.01781 -0.00882 0.000001000.00000 95 D18 -0.05909 0.03645 0.000001000.00000 96 D19 0.01154 -0.00832 0.000001000.00000 97 D20 -0.01099 0.00264 0.000001000.00000 98 D21 -0.08789 0.04791 0.000001000.00000 99 D22 0.03553 -0.03227 0.000001000.00000 100 D23 0.01300 -0.02132 0.000001000.00000 101 D24 -0.06390 0.02395 0.000001000.00000 102 D25 0.01732 -0.00693 0.000001000.00000 103 D26 0.00413 0.00216 0.000001000.00000 104 D27 -0.08261 0.09055 0.000001000.00000 105 D28 -0.09580 0.09964 0.000001000.00000 106 D29 -0.02494 0.02806 0.000001000.00000 107 D30 -0.03813 0.03715 0.000001000.00000 108 D31 0.05506 -0.07246 0.000001000.00000 109 D32 0.06195 -0.07380 0.000001000.00000 110 D33 0.06511 -0.08800 0.000001000.00000 111 D34 -0.04820 0.02154 0.000001000.00000 112 D35 -0.04131 0.02020 0.000001000.00000 113 D36 -0.03815 0.00600 0.000001000.00000 114 D37 0.02199 -0.06631 0.000001000.00000 115 D38 0.02888 -0.06765 0.000001000.00000 116 D39 0.03204 -0.08185 0.000001000.00000 117 D40 0.04223 -0.02501 0.000001000.00000 118 D41 0.02714 -0.00700 0.000001000.00000 119 D42 0.10606 -0.04109 0.000001000.00000 120 D43 0.05925 -0.02830 0.000001000.00000 121 D44 0.04416 -0.01028 0.000001000.00000 122 D45 0.12308 -0.04438 0.000001000.00000 123 D46 0.04135 -0.00172 0.000001000.00000 124 D47 0.02626 0.01629 0.000001000.00000 125 D48 0.10518 -0.01780 0.000001000.00000 126 D49 0.00972 -0.00364 0.000001000.00000 127 D50 -0.00594 0.00670 0.000001000.00000 128 D51 0.02180 -0.01050 0.000001000.00000 129 D52 0.00615 -0.00017 0.000001000.00000 130 D53 0.03052 -0.03376 0.000001000.00000 131 D54 0.02827 -0.02084 0.000001000.00000 132 D55 0.01433 -0.01418 0.000001000.00000 133 D56 0.01515 0.00957 0.000001000.00000 134 D57 0.01184 0.01882 0.000001000.00000 135 D58 0.00359 0.02287 0.000001000.00000 136 D59 0.03278 -0.00037 0.000001000.00000 137 D60 0.02947 0.00888 0.000001000.00000 138 D61 0.02122 0.01293 0.000001000.00000 139 D62 0.01583 -0.00519 0.000001000.00000 140 D63 0.01253 0.00407 0.000001000.00000 141 D64 0.00427 0.00811 0.000001000.00000 142 D65 0.09503 -0.04751 0.000001000.00000 143 D66 -0.03354 0.03850 0.000001000.00000 144 D67 0.01467 -0.02058 0.000001000.00000 145 D68 -0.06656 0.05981 0.000001000.00000 146 D69 -0.03299 0.08440 0.000001000.00000 147 D70 0.01523 0.02532 0.000001000.00000 148 D71 -0.06601 0.10572 0.000001000.00000 149 D72 -0.01669 0.04924 0.000001000.00000 150 D73 -0.01714 0.01166 0.000001000.00000 151 D74 -0.02351 -0.00307 0.000001000.00000 152 D75 0.12578 -0.17453 0.000001000.00000 153 D76 0.04298 -0.07718 0.000001000.00000 154 D77 -0.15389 0.15635 0.000001000.00000 155 D78 -0.00461 -0.01511 0.000001000.00000 156 D79 -0.08741 0.08224 0.000001000.00000 157 D80 -0.08799 0.03819 0.000001000.00000 158 D81 0.06130 -0.13328 0.000001000.00000 159 D82 -0.02150 -0.03592 0.000001000.00000 160 D83 0.12824 -0.14016 0.000001000.00000 161 D84 0.05411 -0.03423 0.000001000.00000 162 D85 0.05193 -0.02180 0.000001000.00000 163 D86 0.06511 -0.07387 0.000001000.00000 164 D87 -0.00655 0.04689 0.000001000.00000 165 D88 0.00664 -0.00518 0.000001000.00000 166 D89 0.10566 -0.02419 0.000001000.00000 167 D90 0.11885 -0.07627 0.000001000.00000 168 D91 0.01464 -0.05925 0.000001000.00000 169 D92 0.00492 -0.01676 0.000001000.00000 RFO step: Lambda0=4.872384164D-03 Lambda=-3.50775094D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.04452920 RMS(Int)= 0.00154214 Iteration 2 RMS(Cart)= 0.00138702 RMS(Int)= 0.00096214 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00096214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60395 -0.00533 0.00000 0.00123 0.00063 2.60458 R2 2.08254 0.00102 0.00000 -0.00001 -0.00001 2.08253 R3 2.82765 -0.00324 0.00000 -0.00626 -0.00591 2.82174 R4 4.69096 0.00868 0.00000 -0.14798 -0.14762 4.54333 R5 2.60981 -0.00195 0.00000 0.00175 0.00140 2.61121 R6 2.08136 0.00118 0.00000 0.00025 0.00025 2.08162 R7 2.83694 -0.00480 0.00000 -0.00632 -0.00625 2.83069 R8 4.41684 0.01805 0.00000 -0.06648 -0.06563 4.35121 R9 2.69007 0.00607 0.00000 -0.00574 -0.00678 2.68329 R10 2.07535 0.00096 0.00000 0.00195 0.00195 2.07730 R11 2.07404 0.00091 0.00000 0.00208 0.00208 2.07611 R12 2.10732 0.00106 0.00000 0.00291 0.00243 2.10975 R13 2.12094 0.00205 0.00000 0.00433 0.00433 2.12527 R14 2.88337 -0.00256 0.00000 -0.00327 -0.00290 2.88047 R15 6.35924 -0.00727 0.00000 -0.13892 -0.13957 6.21967 R16 2.12082 0.00209 0.00000 0.00419 0.00419 2.12501 R17 2.11217 0.00161 0.00000 0.00258 0.00258 2.11474 R18 2.85645 0.00127 0.00000 -0.00300 -0.00313 2.85332 R19 2.65174 0.00161 0.00000 0.00216 0.00185 2.65359 R20 2.30260 0.00811 0.00000 0.00239 0.00239 2.30499 R21 2.61588 -0.00486 0.00000 0.00256 0.00348 2.61936 R22 2.08151 0.00040 0.00000 -0.00281 -0.00235 2.07916 R23 2.85102 -0.00262 0.00000 -0.00815 -0.00788 2.84315 R24 2.06617 -0.00015 0.00000 -0.00179 -0.00179 2.06438 R25 2.65833 0.00154 0.00000 0.00176 0.00168 2.66001 R26 2.30349 0.00575 0.00000 0.00255 0.00255 2.30604 A1 2.09278 0.00204 0.00000 0.01281 0.01124 2.10402 A2 2.04084 0.00220 0.00000 0.01106 0.01078 2.05163 A3 1.79328 -0.00306 0.00000 -0.04247 -0.04258 1.75070 A4 1.98769 0.00083 0.00000 0.01009 0.01002 1.99771 A5 1.76396 -0.00254 0.00000 -0.02306 -0.02300 1.74095 A6 1.68692 -0.00303 0.00000 0.01020 0.01060 1.69751 A7 2.08354 0.00218 0.00000 0.01092 0.00993 2.09347 A8 2.04106 0.00140 0.00000 0.00771 0.00751 2.04858 A9 1.78235 -0.00367 0.00000 -0.05111 -0.05102 1.73132 A10 1.99467 0.00070 0.00000 0.00774 0.00771 2.00238 A11 1.69517 -0.00174 0.00000 -0.00181 -0.00177 1.69340 A12 1.77361 -0.00177 0.00000 0.01036 0.01050 1.78412 A13 2.04463 0.00092 0.00000 0.00562 0.00571 2.05034 A14 2.13176 -0.00031 0.00000 -0.00450 -0.00458 2.12718 A15 2.10375 -0.00075 0.00000 -0.00216 -0.00227 2.10148 A16 2.03908 -0.00030 0.00000 0.00589 0.00572 2.04481 A17 2.13723 0.00032 0.00000 -0.00502 -0.00499 2.13224 A18 2.10411 -0.00012 0.00000 -0.00193 -0.00192 2.10219 A19 1.96139 0.00066 0.00000 0.00565 0.00573 1.96712 A20 1.85630 -0.00085 0.00000 -0.00129 -0.00116 1.85513 A21 1.96174 0.00110 0.00000 0.00523 0.00476 1.96650 A22 1.85070 -0.00074 0.00000 -0.00664 -0.00683 1.84387 A23 1.91351 0.00010 0.00000 -0.00128 -0.00106 1.91245 A24 1.91576 -0.00043 0.00000 -0.00259 -0.00240 1.91336 A25 1.67028 0.00158 0.00000 -0.02290 -0.02366 1.64662 A26 1.96712 0.00269 0.00000 0.00653 0.00615 1.97327 A27 1.85442 -0.00179 0.00000 -0.00255 -0.00255 1.85188 A28 1.93110 0.00028 0.00000 0.00110 0.00132 1.93243 A29 1.90471 -0.00073 0.00000 -0.00311 -0.00300 1.90171 A30 1.93123 -0.00099 0.00000 -0.00146 -0.00138 1.92985 A31 1.87100 0.00039 0.00000 -0.00099 -0.00105 1.86995 A32 1.90108 -0.00046 0.00000 0.00207 0.00195 1.90303 A33 2.32982 0.00343 0.00000 0.00664 0.00670 2.33652 A34 2.05228 -0.00297 0.00000 -0.00872 -0.00866 2.04363 A35 1.35844 0.01136 0.00000 0.08032 0.08027 1.43871 A36 1.85998 -0.00354 0.00000 -0.00851 -0.00858 1.85140 A37 2.07947 -0.00717 0.00000 -0.07220 -0.07296 2.00651 A38 1.86853 -0.00022 0.00000 -0.00285 -0.00235 1.86619 A39 1.92877 -0.00313 0.00000 0.00292 0.00480 1.93357 A40 2.18528 0.00553 0.00000 0.02847 0.02534 2.21062 A41 1.81519 0.00385 0.00000 0.02629 0.02624 1.84143 A42 1.27079 0.00774 0.00000 0.07710 0.07719 1.34798 A43 2.08428 -0.01094 0.00000 -0.09990 -0.10171 1.98257 A44 1.86664 0.00226 0.00000 0.00285 0.00190 1.86854 A45 2.23834 0.00165 0.00000 0.01269 0.00864 2.24698 A46 1.94634 -0.00100 0.00000 0.01761 0.02126 1.96760 A47 1.90393 -0.00025 0.00000 0.00112 0.00160 1.90553 A48 2.33299 0.00237 0.00000 0.00671 0.00646 2.33945 A49 2.04521 -0.00229 0.00000 -0.00741 -0.00769 2.03752 A50 1.87854 -0.00145 0.00000 -0.00224 -0.00219 1.87635 A51 1.10925 0.00672 0.00000 0.07962 0.08003 1.18928 D1 -3.02388 0.00208 0.00000 0.02849 0.02906 -2.99481 D2 0.03832 0.00065 0.00000 0.01318 0.01352 0.05183 D3 0.73375 -0.00683 0.00000 -0.03277 -0.03259 0.70116 D4 -2.48724 -0.00826 0.00000 -0.04808 -0.04814 -2.53538 D5 -1.08784 -0.00227 0.00000 -0.02408 -0.02392 -1.11175 D6 1.97436 -0.00371 0.00000 -0.03939 -0.03946 1.93489 D7 -0.72045 0.00559 0.00000 0.03695 0.03695 -0.68350 D8 1.36478 0.00508 0.00000 0.03522 0.03514 1.39992 D9 -2.89314 0.00468 0.00000 0.03318 0.03313 -2.86001 D10 3.00084 -0.00319 0.00000 -0.02160 -0.02142 2.97942 D11 -1.19711 -0.00370 0.00000 -0.02333 -0.02324 -1.22034 D12 0.82815 -0.00410 0.00000 -0.02537 -0.02524 0.80291 D13 1.16389 0.00095 0.00000 -0.00321 -0.00329 1.16060 D14 -3.03406 0.00044 0.00000 -0.00494 -0.00510 -3.03917 D15 -1.00880 0.00003 0.00000 -0.00699 -0.00711 -1.01591 D16 0.85601 0.00125 0.00000 0.01646 0.01642 0.87243 D17 -0.95446 -0.00156 0.00000 0.00624 0.00414 -0.95032 D18 -2.79482 -0.00608 0.00000 -0.06920 -0.06626 -2.86108 D19 3.02741 0.00126 0.00000 0.00445 0.00475 3.03216 D20 1.21694 -0.00155 0.00000 -0.00577 -0.00753 1.20941 D21 -0.62342 -0.00607 0.00000 -0.08121 -0.07793 -0.70135 D22 -1.23137 0.00072 0.00000 0.01259 0.01278 -1.21858 D23 -3.04184 -0.00210 0.00000 0.00236 0.00050 -3.04134 D24 1.40099 -0.00661 0.00000 -0.07308 -0.06990 1.33109 D25 3.02208 -0.00217 0.00000 -0.01973 -0.02012 3.00195 D26 -0.03607 -0.00022 0.00000 -0.00548 -0.00569 -0.04176 D27 -0.73650 0.00527 0.00000 0.02725 0.02696 -0.70954 D28 2.48855 0.00722 0.00000 0.04151 0.04139 2.52993 D29 1.18151 0.00147 0.00000 0.01121 0.01113 1.19264 D30 -1.87663 0.00342 0.00000 0.02547 0.02556 -1.85107 D31 2.85581 -0.00320 0.00000 -0.01355 -0.01330 2.84250 D32 -1.40962 -0.00426 0.00000 -0.01934 -0.01922 -1.42884 D33 0.68727 -0.00470 0.00000 -0.02031 -0.02016 0.66711 D34 -0.87189 0.00437 0.00000 0.03219 0.03214 -0.83976 D35 1.14586 0.00331 0.00000 0.02639 0.02622 1.17208 D36 -3.04043 0.00287 0.00000 0.02542 0.02528 -3.01515 D37 0.93277 0.00170 0.00000 0.03790 0.03809 0.97086 D38 2.95052 0.00064 0.00000 0.03211 0.03218 2.98270 D39 -1.23577 0.00020 0.00000 0.03114 0.03124 -1.20453 D40 0.68399 0.00257 0.00000 0.01386 0.01482 0.69881 D41 -1.13840 -0.00058 0.00000 -0.00460 -0.00421 -1.14261 D42 2.54918 0.00526 0.00000 0.06282 0.05994 2.60912 D43 -1.44837 0.00187 0.00000 0.01733 0.01840 -1.42997 D44 3.01242 -0.00128 0.00000 -0.00113 -0.00063 3.01180 D45 0.41682 0.00456 0.00000 0.06629 0.06352 0.48034 D46 2.79851 0.00207 0.00000 0.00722 0.00824 2.80674 D47 0.97611 -0.00108 0.00000 -0.01124 -0.01079 0.96532 D48 -1.61949 0.00476 0.00000 0.05618 0.05336 -1.56613 D49 0.00991 0.00047 0.00000 0.00026 0.00021 0.01012 D50 -3.05388 0.00186 0.00000 0.01543 0.01563 -3.03825 D51 3.06947 -0.00142 0.00000 -0.01387 -0.01412 3.05534 D52 0.00567 -0.00004 0.00000 0.00129 0.00130 0.00697 D53 -0.52599 -0.00261 0.00000 -0.00759 -0.00775 -0.53373 D54 -2.54712 -0.00148 0.00000 -0.00501 -0.00522 -2.55234 D55 1.66901 -0.00062 0.00000 0.00244 0.00195 1.67096 D56 0.02152 -0.00099 0.00000 -0.01046 -0.01064 0.01089 D57 -2.03433 0.00007 0.00000 -0.00925 -0.00925 -2.04358 D58 2.19415 0.00062 0.00000 -0.00528 -0.00535 2.18880 D59 -2.17327 -0.00274 0.00000 -0.02073 -0.02088 -2.19416 D60 2.05406 -0.00168 0.00000 -0.01951 -0.01950 2.03456 D61 -0.00065 -0.00113 0.00000 -0.01554 -0.01560 -0.01625 D62 2.08364 -0.00165 0.00000 -0.01049 -0.01069 2.07295 D63 0.02779 -0.00060 0.00000 -0.00927 -0.00931 0.01848 D64 -2.02692 -0.00005 0.00000 -0.00530 -0.00540 -2.03233 D65 -0.43347 -0.00150 0.00000 0.01192 0.01199 -0.42147 D66 -1.89865 0.00084 0.00000 -0.01171 -0.01195 -1.91060 D67 -0.08654 0.00012 0.00000 0.00085 0.00105 -0.08548 D68 2.34554 0.00482 0.00000 0.04072 0.03930 2.38484 D69 1.24285 0.00354 0.00000 -0.01734 -0.01728 1.22557 D70 3.05497 0.00282 0.00000 -0.00478 -0.00428 3.05069 D71 -0.79614 0.00753 0.00000 0.03509 0.03397 -0.76217 D72 0.10658 0.00095 0.00000 -0.00844 -0.00882 0.09776 D73 -3.03494 -0.00126 0.00000 -0.00383 -0.00451 -3.03945 D74 0.13675 0.00048 0.00000 0.00110 0.00069 0.13744 D75 1.46271 0.01008 0.00000 0.09003 0.09016 1.55287 D76 -2.43357 0.01373 0.00000 0.14235 0.14434 -2.28922 D77 -1.29488 -0.01074 0.00000 -0.08241 -0.08288 -1.37776 D78 0.03108 -0.00115 0.00000 0.00653 0.00659 0.03767 D79 2.41799 0.00250 0.00000 0.05885 0.06078 2.47876 D80 2.68991 -0.01120 0.00000 -0.11321 -0.11522 2.57470 D81 -2.26731 -0.00161 0.00000 -0.02428 -0.02575 -2.29306 D82 0.11959 0.00205 0.00000 0.02804 0.02844 0.14803 D83 2.26909 0.00481 0.00000 0.03755 0.03873 2.30781 D84 -1.73927 0.00659 0.00000 0.06754 0.06979 -1.66947 D85 1.77538 0.00742 0.00000 0.03531 0.03532 1.81070 D86 -1.41857 0.00310 0.00000 0.04531 0.04518 -1.37339 D87 0.03324 0.00188 0.00000 -0.01199 -0.01230 0.02095 D88 3.12248 -0.00244 0.00000 -0.00200 -0.00243 3.12004 D89 -2.49169 -0.00207 0.00000 -0.05360 -0.05242 -2.54411 D90 0.59754 -0.00639 0.00000 -0.04360 -0.04256 0.55499 D91 -0.08759 -0.00173 0.00000 0.01259 0.01298 -0.07461 D92 3.09657 0.00164 0.00000 0.00403 0.00462 3.10119 Item Value Threshold Converged? Maximum Force 0.018052 0.000450 NO RMS Force 0.004111 0.000300 NO Maximum Displacement 0.273216 0.001800 NO RMS Displacement 0.044307 0.001200 NO Predicted change in Energy=-1.435615D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278681 1.351819 0.088401 2 6 0 -1.302277 -1.331260 0.224118 3 6 0 -0.991901 -0.637415 1.378066 4 6 0 -0.973032 0.780508 1.304892 5 1 0 -1.147918 2.434433 -0.070700 6 1 0 -1.200798 -2.427801 0.197690 7 1 0 -0.678499 -1.151265 2.297907 8 1 0 -0.638950 1.377920 2.164241 9 6 0 -2.399580 -0.782632 -0.635381 10 1 0 -2.387946 -1.202924 -1.669615 11 1 0 -3.364779 -1.132842 -0.176503 12 6 0 -2.387525 0.740112 -0.702759 13 1 0 -3.342279 1.133116 -0.257217 14 1 0 -2.352864 1.086403 -1.766343 15 6 0 1.262248 -1.047141 0.315411 16 6 0 0.576718 -0.844630 -1.014578 17 6 0 0.540681 0.521528 -1.246086 18 6 0 1.247836 1.183123 -0.094639 19 8 0 1.717159 0.193756 0.789825 20 1 0 0.875669 -1.624595 -1.730694 21 1 0 0.672998 1.059070 -2.187857 22 8 0 1.478313 -2.022503 1.015247 23 8 0 1.512580 2.340827 0.186022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.686612 0.000000 3 C 2.387997 1.381792 0.000000 4 C 1.378285 2.395002 1.419935 0.000000 5 H 1.102028 3.780368 3.399929 2.158311 0.000000 6 H 3.782001 1.101544 2.154625 3.401620 4.869922 7 H 3.392280 2.173038 1.099259 2.191934 4.322948 8 H 2.172338 3.397607 2.191854 1.098632 2.523931 9 C 2.517171 1.497934 2.461020 2.871081 3.497860 10 H 3.293600 2.186635 3.399574 3.844955 4.162279 11 H 3.255076 2.110399 2.879702 3.402337 4.201323 12 C 1.493202 2.515442 2.859228 2.456235 2.192452 13 H 2.103739 3.235188 3.366483 2.859694 2.558014 14 H 2.159719 3.303144 3.835502 3.380827 2.478767 15 C 3.501837 2.581830 2.525530 3.052187 4.251980 16 C 3.079522 2.302563 2.868493 3.228427 3.823288 17 C 2.404229 2.998469 3.252404 2.977564 2.809289 18 C 2.538750 3.595386 3.240315 2.655756 2.702959 19 O 3.287577 3.429678 2.894112 2.801196 3.737620 20 H 4.099923 2.941222 3.758555 4.291503 4.829719 21 H 3.012657 3.928487 4.285529 3.871215 3.112830 22 O 4.454897 2.972437 2.855182 3.734950 5.285891 23 O 2.962905 4.626996 4.069806 3.140817 2.674494 6 7 8 9 10 6 H 0.000000 7 H 2.512618 0.000000 8 H 4.320476 2.533024 0.000000 9 C 2.199469 3.420846 3.950403 0.000000 10 H 2.529124 4.320429 4.941477 1.116432 0.000000 11 H 2.549461 3.652280 4.383281 1.124645 1.785637 12 C 3.500686 3.937268 3.418187 1.524282 2.170300 13 H 4.180073 4.340827 3.637496 2.168359 2.891834 14 H 4.187399 4.932422 4.297903 2.185074 2.291638 15 C 2.826071 2.776261 3.593556 3.792487 4.157946 16 C 2.671252 3.555580 4.064785 3.000997 3.057234 17 C 3.716958 4.104208 3.708810 3.273977 3.424904 18 C 4.372646 3.858031 2.949652 4.178544 4.625222 19 O 3.967072 3.134098 2.973637 4.464536 4.985123 20 H 2.945424 4.343858 5.145842 3.554697 3.291310 21 H 4.621711 5.180174 4.556713 3.904200 3.841167 22 O 2.830249 2.656334 4.167237 4.393166 4.777882 23 O 5.486562 4.632018 3.077275 5.073035 5.587098 11 12 13 14 15 11 H 0.000000 12 C 2.177138 0.000000 13 H 2.267506 1.124507 0.000000 14 H 2.911462 1.119075 1.805156 0.000000 15 C 4.653892 4.189486 5.126704 4.685589 0.000000 16 C 4.039905 3.375704 4.454617 3.588382 1.509912 17 C 4.374193 2.986197 4.053305 2.993719 2.328015 18 C 5.162035 3.712400 4.593265 3.971018 2.267691 19 O 5.340389 4.401675 5.251344 4.888343 1.404221 20 H 4.542987 4.158957 5.250447 4.215947 2.160889 21 H 5.015342 3.416731 4.455929 3.055202 3.324107 22 O 5.066292 5.052553 5.900441 5.663961 1.219748 23 O 5.998869 4.308484 5.022418 4.508543 3.399666 16 17 18 19 20 16 C 0.000000 17 C 1.386104 0.000000 18 C 2.325612 1.504528 0.000000 19 O 2.373757 2.374124 1.407618 0.000000 20 H 1.100245 2.225513 3.270850 3.219863 0.000000 21 H 2.238286 1.092424 2.174256 3.271946 2.729859 22 O 2.514051 3.530563 3.400147 2.240461 2.839314 23 O 3.530498 2.511049 1.220303 2.239719 4.450171 21 22 23 21 H 0.000000 22 O 4.517134 0.000000 23 O 2.825438 4.441557 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 -1.071951 -1.338679 -0.406671 2 6 0 -1.245242 1.322222 -0.078857 3 6 0 -0.707188 0.859821 -1.264619 4 6 0 -0.609544 -0.546426 -1.435352 5 1 0 -0.899653 -2.427106 -0.416929 6 1 0 -1.219997 2.398657 0.153626 7 1 0 -0.281778 1.542139 -2.014178 8 1 0 -0.102321 -0.966589 -2.314659 9 6 0 -2.430388 0.589920 0.471570 10 1 0 -2.614354 0.816113 1.549259 11 1 0 -3.328415 0.984323 -0.078721 12 6 0 -2.331784 -0.918536 0.275938 13 1 0 -3.174009 -1.256677 -0.388015 14 1 0 -2.448669 -1.450327 1.253621 15 6 0 1.312782 1.146947 0.223864 16 6 0 0.434209 0.683671 1.361106 17 6 0 0.448684 -0.702245 1.343453 18 6 0 1.374913 -1.119871 0.233817 19 8 0 1.917562 0.028729 -0.372513 20 1 0 0.561859 1.330783 2.241725 21 1 0 0.460059 -1.396622 2.186722 22 8 0 1.576911 2.239711 -0.249304 23 8 0 1.755569 -2.197894 -0.192925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2163644 0.9474828 0.7173745 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 473.6460135887 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= 0.999862 0.002460 0.011790 0.011434 Ang= 1.90 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) = -0.120572665153E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=2.61D-01 Max=4.02D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.33D-02 Max=4.92D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.57D-03 Max=1.72D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.05D-03 Max=2.62D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.10D-04 Max=3.30D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.90D-05 Max=7.24D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.95D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.57D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=6.49D-07 Max=1.26D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.42D-07 Max=1.58D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.85D-08 Max=1.87D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.33D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.16 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 -0.027995087 0.010531703 0.010764322 2 6 -0.031048327 -0.009713814 0.009919910 3 6 -0.003499818 0.001549773 -0.003378550 4 6 -0.001306846 -0.001332775 -0.004452083 5 1 0.006414027 -0.000536723 -0.002551146 6 1 0.005633295 -0.000087265 -0.002783502 7 1 0.005418132 0.000186948 -0.001065229 8 1 0.005908579 -0.000497078 -0.001249456 9 6 0.011014290 0.004588886 -0.004652063 10 1 0.004036446 -0.002265622 -0.001796194 11 1 -0.000811587 0.000127178 0.001230400 12 6 0.010088018 -0.004876338 -0.005458805 13 1 -0.001244184 0.001013395 -0.000635050 14 1 0.000725048 -0.000380539 -0.000998523 15 6 -0.004231269 0.000488273 -0.003073810 16 6 0.033272115 0.009762170 0.005429741 17 6 0.030504689 -0.004261238 0.011519316 18 6 -0.006099477 -0.000818440 -0.002591794 19 8 0.001159724 0.000570832 0.001743336 20 1 -0.026712922 -0.002065074 -0.003201088 21 1 -0.021952887 -0.000714601 -0.003372805 22 8 0.007001340 -0.003462954 0.000546041 23 8 0.003726700 0.002193301 0.000107031 ------------------------------------------------------------------- Cartesian Forces: Max 0.033272115 RMS 0.009641534 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012028556 RMS 0.003072716 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 --- -0.03089 0.00050 0.00177 0.00498 0.00940 Eigenvalues --- 0.01077 0.01124 0.01286 0.01476 0.01574 Eigenvalues --- 0.01810 0.01990 0.02205 0.02514 0.02608 Eigenvalues --- 0.02896 0.03174 0.03219 0.03404 0.03687 Eigenvalues --- 0.03813 0.03909 0.04241 0.04410 0.04746 Eigenvalues --- 0.05585 0.06250 0.06867 0.07660 0.08413 Eigenvalues --- 0.08619 0.10737 0.11082 0.11694 0.12043 Eigenvalues --- 0.13834 0.15776 0.16429 0.17083 0.25463 Eigenvalues --- 0.29354 0.30644 0.30710 0.31786 0.32035 Eigenvalues --- 0.33600 0.34794 0.35034 0.35322 0.35819 Eigenvalues --- 0.36340 0.37216 0.37566 0.38419 0.38890 Eigenvalues --- 0.40933 0.42485 0.48485 0.55544 0.62953 Eigenvalues --- 0.68624 1.17318 1.181171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D75 D81 A42 1 0.57799 0.52838 -0.16275 -0.14979 -0.14742 D83 D77 A35 R15 D28 1 -0.14733 0.14603 -0.13747 0.12404 0.10783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05917 -0.07388 0.00985 -0.03089 2 R2 -0.00378 0.00005 -0.00012 0.00050 3 R3 0.03124 -0.00635 -0.00161 0.00177 4 R4 -0.50100 0.57799 -0.01139 0.00498 5 R5 0.05418 -0.07923 0.00784 0.00940 6 R6 -0.00357 -0.00083 0.00249 0.01077 7 R7 0.02535 -0.01254 0.00392 0.01124 8 R8 -0.48939 0.52838 0.01661 0.01286 9 R9 -0.05473 0.08677 0.01262 0.01476 10 R10 -0.00561 -0.00068 -0.01017 0.01574 11 R11 -0.00534 -0.00108 0.00376 0.01810 12 R12 -0.01463 0.00127 -0.00174 0.01990 13 R13 -0.01334 0.00139 0.00130 0.02205 14 R14 0.03104 0.00109 -0.00792 0.02514 15 R15 -0.32543 0.12404 -0.00086 0.02608 16 R16 -0.01299 0.00079 -0.00610 0.02896 17 R17 -0.00978 -0.00027 -0.00882 0.03174 18 R18 0.00493 -0.00365 -0.00067 0.03219 19 R19 0.00341 0.00587 -0.00861 0.03404 20 R20 -0.00944 -0.00406 -0.00603 0.03687 21 R21 0.06043 -0.08443 -0.00202 0.03813 22 R22 0.00038 -0.00493 -0.00418 0.03909 23 R23 0.00321 0.00660 -0.00767 0.04241 24 R24 0.00203 0.00137 0.00081 0.04410 25 R25 -0.00063 0.00312 0.00027 0.04746 26 R26 -0.00969 -0.00499 -0.00043 0.05585 27 A1 -0.04014 0.01062 0.00053 0.06250 28 A2 -0.01914 0.03893 -0.00344 0.06867 29 A3 0.00832 -0.01223 -0.00002 0.07660 30 A4 -0.00463 -0.00207 0.00089 0.08413 31 A5 0.04500 -0.00531 0.00221 0.08619 32 A6 0.07001 -0.07415 0.00064 0.10737 33 A7 -0.03162 0.01185 -0.00043 0.11082 34 A8 -0.02285 0.04354 -0.00117 0.11694 35 A9 0.02107 0.00122 0.00149 0.12043 36 A10 -0.00677 0.00477 0.00194 0.13834 37 A11 0.04391 -0.03926 0.00620 0.15776 38 A12 0.04722 -0.07430 0.00958 0.16429 39 A13 -0.01707 0.01197 -0.00991 0.17083 40 A14 -0.00002 0.01857 -0.00551 0.25463 41 A15 0.01855 -0.03089 0.00345 0.29354 42 A16 -0.01219 0.00920 0.00118 0.30644 43 A17 -0.00204 0.01959 0.00174 0.30710 44 A18 0.01597 -0.02939 0.00118 0.31786 45 A19 -0.01163 -0.00423 0.00020 0.32035 46 A20 0.00309 -0.01520 0.00073 0.33600 47 A21 -0.01065 0.01506 0.00029 0.34794 48 A22 0.01049 0.00862 0.00170 0.35034 49 A23 0.00369 0.00650 -0.00022 0.35322 50 A24 0.00696 -0.01240 -0.00124 0.35819 51 A25 -0.03095 0.09407 0.00041 0.36340 52 A26 -0.03689 0.01244 -0.00134 0.37216 53 A27 0.01846 -0.00987 0.00120 0.37566 54 A28 0.00119 0.00161 0.00105 0.38419 55 A29 0.00665 -0.01089 -0.00028 0.38890 56 A30 0.01593 0.00540 -0.00159 0.40933 57 A31 -0.00358 -0.00032 0.00167 0.42485 58 A32 -0.00132 -0.01587 0.00013 0.48485 59 A33 -0.01837 0.00767 0.00212 0.55544 60 A34 0.01969 0.00831 -0.00055 0.62953 61 A35 0.11125 -0.13747 0.00041 0.68624 62 A36 0.01695 -0.01968 -0.00013 1.17318 63 A37 0.00760 0.00642 0.00572 1.18117 64 A38 -0.01139 0.01780 0.000001000.00000 65 A39 0.00499 0.05166 0.000001000.00000 66 A40 -0.06307 0.02316 0.000001000.00000 67 A41 0.02022 -0.01763 0.000001000.00000 68 A42 0.12640 -0.14742 0.000001000.00000 69 A43 0.02760 0.02189 0.000001000.00000 70 A44 0.00133 0.01382 0.000001000.00000 71 A45 -0.08997 0.02314 0.000001000.00000 72 A46 0.01242 0.03103 0.000001000.00000 73 A47 -0.00761 -0.01697 0.000001000.00000 74 A48 -0.01599 0.00432 0.000001000.00000 75 A49 0.02396 0.01127 0.000001000.00000 76 A50 0.02083 -0.00356 0.000001000.00000 77 A51 0.05574 -0.01964 0.000001000.00000 78 D1 -0.03244 -0.00118 0.000001000.00000 79 D2 -0.01075 -0.00989 0.000001000.00000 80 D3 0.09370 -0.09359 0.000001000.00000 81 D4 0.11538 -0.10230 0.000001000.00000 82 D5 0.01290 -0.01193 0.000001000.00000 83 D6 0.03458 -0.02064 0.000001000.00000 84 D7 -0.09674 0.08388 0.000001000.00000 85 D8 -0.09762 0.07119 0.000001000.00000 86 D9 -0.09090 0.06609 0.000001000.00000 87 D10 0.03266 -0.00598 0.000001000.00000 88 D11 0.03178 -0.01867 0.000001000.00000 89 D12 0.03850 -0.02377 0.000001000.00000 90 D13 -0.05198 0.03770 0.000001000.00000 91 D14 -0.05286 0.02500 0.000001000.00000 92 D15 -0.04614 0.01991 0.000001000.00000 93 D16 0.03738 -0.01281 0.000001000.00000 94 D17 0.01043 0.00344 0.000001000.00000 95 D18 -0.04922 0.02784 0.000001000.00000 96 D19 0.01224 -0.00726 0.000001000.00000 97 D20 -0.01471 0.00900 0.000001000.00000 98 D21 -0.07436 0.03339 0.000001000.00000 99 D22 0.03555 -0.02955 0.000001000.00000 100 D23 0.00860 -0.01329 0.000001000.00000 101 D24 -0.05105 0.01110 0.000001000.00000 102 D25 0.02448 -0.01213 0.000001000.00000 103 D26 0.00646 -0.00630 0.000001000.00000 104 D27 -0.09198 0.10199 0.000001000.00000 105 D28 -0.10999 0.10783 0.000001000.00000 106 D29 -0.03158 0.03034 0.000001000.00000 107 D30 -0.04960 0.03618 0.000001000.00000 108 D31 0.06113 -0.08212 0.000001000.00000 109 D32 0.06954 -0.08308 0.000001000.00000 110 D33 0.07392 -0.09950 0.000001000.00000 111 D34 -0.05703 0.02757 0.000001000.00000 112 D35 -0.04862 0.02661 0.000001000.00000 113 D36 -0.04424 0.01018 0.000001000.00000 114 D37 0.01612 -0.05517 0.000001000.00000 115 D38 0.02453 -0.05613 0.000001000.00000 116 D39 0.02892 -0.07256 0.000001000.00000 117 D40 0.04688 -0.02513 0.000001000.00000 118 D41 0.03055 -0.00877 0.000001000.00000 119 D42 0.10227 -0.02940 0.000001000.00000 120 D43 0.06289 -0.02727 0.000001000.00000 121 D44 0.04657 -0.01091 0.000001000.00000 122 D45 0.11829 -0.03154 0.000001000.00000 123 D46 0.04472 -0.00165 0.000001000.00000 124 D47 0.02840 0.01471 0.000001000.00000 125 D48 0.10012 -0.00592 0.000001000.00000 126 D49 0.00889 -0.00278 0.000001000.00000 127 D50 -0.01140 0.00300 0.000001000.00000 128 D51 0.02556 -0.00566 0.000001000.00000 129 D52 0.00528 0.00013 0.000001000.00000 130 D53 0.02989 -0.04119 0.000001000.00000 131 D54 0.02586 -0.02597 0.000001000.00000 132 D55 0.01002 -0.01944 0.000001000.00000 133 D56 0.01595 0.01014 0.000001000.00000 134 D57 0.01109 0.02204 0.000001000.00000 135 D58 0.00216 0.02584 0.000001000.00000 136 D59 0.03637 -0.00064 0.000001000.00000 137 D60 0.03151 0.01126 0.000001000.00000 138 D61 0.02258 0.01506 0.000001000.00000 139 D62 0.01775 -0.00768 0.000001000.00000 140 D63 0.01289 0.00422 0.000001000.00000 141 D64 0.00396 0.00802 0.000001000.00000 142 D65 0.09824 -0.04594 0.000001000.00000 143 D66 -0.03382 0.03883 0.000001000.00000 144 D67 0.01572 -0.02128 0.000001000.00000 145 D68 -0.08170 0.07976 0.000001000.00000 146 D69 -0.03160 0.06389 0.000001000.00000 147 D70 0.01794 0.00378 0.000001000.00000 148 D71 -0.07948 0.10482 0.000001000.00000 149 D72 -0.01663 0.04818 0.000001000.00000 150 D73 -0.01830 0.02788 0.000001000.00000 151 D74 -0.02545 -0.00328 0.000001000.00000 152 D75 0.11572 -0.16275 0.000001000.00000 153 D76 0.01324 -0.04795 0.000001000.00000 154 D77 -0.14740 0.14603 0.000001000.00000 155 D78 -0.00623 -0.01344 0.000001000.00000 156 D79 -0.10871 0.10136 0.000001000.00000 157 D80 -0.06972 0.00968 0.000001000.00000 158 D81 0.07144 -0.14979 0.000001000.00000 159 D82 -0.03104 -0.03499 0.000001000.00000 160 D83 0.12543 -0.14733 0.000001000.00000 161 D84 0.03786 -0.01972 0.000001000.00000 162 D85 0.04982 -0.01504 0.000001000.00000 163 D86 0.06137 -0.05748 0.000001000.00000 164 D87 -0.00474 0.04480 0.000001000.00000 165 D88 0.00681 0.00236 0.000001000.00000 166 D89 0.12462 -0.04734 0.000001000.00000 167 D90 0.13617 -0.08978 0.000001000.00000 168 D91 0.01352 -0.05751 0.000001000.00000 169 D92 0.00517 -0.02331 0.000001000.00000 RFO step: Lambda0=2.874782783D-03 Lambda=-2.74949412D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.04252919 RMS(Int)= 0.00144300 Iteration 2 RMS(Cart)= 0.00140364 RMS(Int)= 0.00083533 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00083533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60458 -0.00205 0.00000 0.00465 0.00413 2.60871 R2 2.08253 0.00060 0.00000 -0.00023 -0.00023 2.08231 R3 2.82174 -0.00170 0.00000 -0.00447 -0.00419 2.81755 R4 4.54333 0.00512 0.00000 -0.12659 -0.12627 4.41707 R5 2.61121 -0.00044 0.00000 0.00416 0.00387 2.61508 R6 2.08162 0.00067 0.00000 -0.00006 -0.00006 2.08156 R7 2.83069 -0.00272 0.00000 -0.00505 -0.00499 2.82569 R8 4.35121 0.01203 0.00000 -0.05959 -0.05889 4.29232 R9 2.68329 0.00346 0.00000 -0.00831 -0.00918 2.67411 R10 2.07730 0.00057 0.00000 0.00139 0.00139 2.07869 R11 2.07611 0.00055 0.00000 0.00159 0.00159 2.07771 R12 2.10975 0.00063 0.00000 0.00228 0.00184 2.11159 R13 2.12527 0.00116 0.00000 0.00309 0.00309 2.12836 R14 2.88047 -0.00138 0.00000 -0.00227 -0.00201 2.87846 R15 6.21967 -0.00738 0.00000 -0.16571 -0.16625 6.05342 R16 2.12501 0.00116 0.00000 0.00271 0.00271 2.12772 R17 2.11474 0.00085 0.00000 0.00173 0.00173 2.11647 R18 2.85332 0.00042 0.00000 -0.00447 -0.00455 2.84877 R19 2.65359 0.00112 0.00000 0.00179 0.00155 2.65514 R20 2.30499 0.00432 0.00000 0.00123 0.00123 2.30622 R21 2.61936 -0.00226 0.00000 0.00640 0.00724 2.62660 R22 2.07916 0.00002 0.00000 -0.00369 -0.00325 2.07591 R23 2.84315 -0.00160 0.00000 -0.00784 -0.00765 2.83549 R24 2.06438 -0.00010 0.00000 -0.00181 -0.00181 2.06257 R25 2.66001 0.00093 0.00000 0.00085 0.00076 2.66077 R26 2.30604 0.00291 0.00000 0.00126 0.00126 2.30730 A1 2.10402 0.00130 0.00000 0.00832 0.00709 2.11112 A2 2.05163 0.00155 0.00000 0.01041 0.01015 2.06177 A3 1.75070 -0.00262 0.00000 -0.03621 -0.03620 1.71450 A4 1.99771 0.00065 0.00000 0.00895 0.00886 2.00657 A5 1.74095 -0.00202 0.00000 -0.01999 -0.02000 1.72095 A6 1.69751 -0.00191 0.00000 0.00575 0.00606 1.70357 A7 2.09347 0.00136 0.00000 0.00797 0.00711 2.10057 A8 2.04858 0.00113 0.00000 0.00784 0.00761 2.05619 A9 1.73132 -0.00304 0.00000 -0.04513 -0.04501 1.68631 A10 2.00238 0.00060 0.00000 0.00727 0.00727 2.00965 A11 1.69340 -0.00128 0.00000 -0.00221 -0.00224 1.69116 A12 1.78412 -0.00126 0.00000 0.00661 0.00677 1.79089 A13 2.05034 0.00068 0.00000 0.00487 0.00497 2.05531 A14 2.12718 -0.00018 0.00000 -0.00480 -0.00490 2.12228 A15 2.10148 -0.00063 0.00000 -0.00143 -0.00155 2.09993 A16 2.04481 -0.00009 0.00000 0.00532 0.00517 2.04998 A17 2.13224 0.00022 0.00000 -0.00538 -0.00538 2.12687 A18 2.10219 -0.00025 0.00000 -0.00149 -0.00151 2.10069 A19 1.96712 0.00040 0.00000 0.00339 0.00337 1.97049 A20 1.85513 -0.00059 0.00000 -0.00041 -0.00029 1.85484 A21 1.96650 0.00088 0.00000 0.00477 0.00440 1.97090 A22 1.84387 -0.00056 0.00000 -0.00583 -0.00596 1.83791 A23 1.91245 0.00012 0.00000 0.00008 0.00034 1.91279 A24 1.91336 -0.00040 0.00000 -0.00294 -0.00282 1.91055 A25 1.64662 0.00085 0.00000 -0.01818 -0.01911 1.62751 A26 1.97327 0.00173 0.00000 0.00501 0.00471 1.97798 A27 1.85188 -0.00105 0.00000 -0.00002 -0.00001 1.85187 A28 1.93243 0.00015 0.00000 -0.00030 -0.00013 1.93230 A29 1.90171 -0.00058 0.00000 -0.00271 -0.00264 1.89908 A30 1.92985 -0.00052 0.00000 -0.00082 -0.00073 1.92912 A31 1.86995 0.00017 0.00000 -0.00154 -0.00159 1.86837 A32 1.90303 -0.00042 0.00000 0.00172 0.00167 1.90470 A33 2.33652 0.00202 0.00000 0.00420 0.00422 2.34074 A34 2.04363 -0.00159 0.00000 -0.00592 -0.00590 2.03773 A35 1.43871 0.00801 0.00000 0.07923 0.07902 1.51772 A36 1.85140 -0.00233 0.00000 -0.00509 -0.00521 1.84619 A37 2.00651 -0.00603 0.00000 -0.07680 -0.07750 1.92900 A38 1.86619 -0.00005 0.00000 -0.00281 -0.00252 1.86367 A39 1.93357 -0.00117 0.00000 0.01195 0.01390 1.94747 A40 2.21062 0.00347 0.00000 0.01934 0.01607 2.22670 A41 1.84143 0.00257 0.00000 0.02038 0.02031 1.86174 A42 1.34798 0.00581 0.00000 0.07449 0.07423 1.42221 A43 1.98257 -0.00886 0.00000 -0.09953 -0.10129 1.88128 A44 1.86854 0.00130 0.00000 0.00222 0.00152 1.87006 A45 2.24698 0.00083 0.00000 0.00558 0.00169 2.24866 A46 1.96760 0.00048 0.00000 0.02545 0.02850 1.99610 A47 1.90553 -0.00030 0.00000 0.00037 0.00073 1.90627 A48 2.33945 0.00138 0.00000 0.00428 0.00409 2.34354 A49 2.03752 -0.00115 0.00000 -0.00432 -0.00453 2.03299 A50 1.87635 -0.00057 0.00000 -0.00044 -0.00041 1.87594 A51 1.18928 0.00589 0.00000 0.08476 0.08538 1.27466 D1 -2.99481 0.00192 0.00000 0.02707 0.02738 -2.96743 D2 0.05183 0.00056 0.00000 0.00849 0.00867 0.06051 D3 0.70116 -0.00511 0.00000 -0.02983 -0.02971 0.67145 D4 -2.53538 -0.00647 0.00000 -0.04840 -0.04842 -2.58380 D5 -1.11175 -0.00183 0.00000 -0.01877 -0.01869 -1.13045 D6 1.93489 -0.00319 0.00000 -0.03735 -0.03740 1.89749 D7 -0.68350 0.00451 0.00000 0.03637 0.03638 -0.64712 D8 1.39992 0.00410 0.00000 0.03590 0.03583 1.43575 D9 -2.86001 0.00379 0.00000 0.03391 0.03388 -2.82613 D10 2.97942 -0.00228 0.00000 -0.01689 -0.01678 2.96264 D11 -1.22034 -0.00269 0.00000 -0.01736 -0.01733 -1.23767 D12 0.80291 -0.00301 0.00000 -0.01935 -0.01927 0.78364 D13 1.16060 0.00079 0.00000 0.00053 0.00054 1.16114 D14 -3.03917 0.00038 0.00000 0.00005 -0.00001 -3.03918 D15 -1.01591 0.00007 0.00000 -0.00193 -0.00196 -1.01787 D16 0.87243 0.00106 0.00000 0.01229 0.01224 0.88467 D17 -0.95032 -0.00122 0.00000 -0.00373 -0.00542 -0.95574 D18 -2.86108 -0.00473 0.00000 -0.06867 -0.06620 -2.92728 D19 3.03216 0.00091 0.00000 0.00263 0.00277 3.03493 D20 1.20941 -0.00137 0.00000 -0.01338 -0.01489 1.19452 D21 -0.70135 -0.00488 0.00000 -0.07832 -0.07567 -0.77702 D22 -1.21858 0.00063 0.00000 0.00885 0.00891 -1.20967 D23 -3.04134 -0.00164 0.00000 -0.00716 -0.00874 -3.05008 D24 1.33109 -0.00515 0.00000 -0.07210 -0.06953 1.26156 D25 3.00195 -0.00178 0.00000 -0.01779 -0.01804 2.98392 D26 -0.04176 -0.00022 0.00000 -0.00189 -0.00204 -0.04380 D27 -0.70954 0.00418 0.00000 0.02763 0.02742 -0.68212 D28 2.52993 0.00574 0.00000 0.04353 0.04342 2.57335 D29 1.19264 0.00125 0.00000 0.01094 0.01092 1.20355 D30 -1.85107 0.00282 0.00000 0.02684 0.02691 -1.82416 D31 2.84250 -0.00241 0.00000 -0.01206 -0.01186 2.83064 D32 -1.42884 -0.00323 0.00000 -0.01755 -0.01746 -1.44630 D33 0.66711 -0.00359 0.00000 -0.01866 -0.01856 0.64855 D34 -0.83976 0.00348 0.00000 0.03124 0.03121 -0.80855 D35 1.17208 0.00266 0.00000 0.02574 0.02561 1.19769 D36 -3.01515 0.00230 0.00000 0.02463 0.02451 -2.99064 D37 0.97086 0.00154 0.00000 0.03462 0.03471 1.00557 D38 2.98270 0.00072 0.00000 0.02912 0.02912 3.01182 D39 -1.20453 0.00036 0.00000 0.02801 0.02801 -1.17652 D40 0.69881 0.00179 0.00000 0.01307 0.01401 0.71282 D41 -1.14261 -0.00039 0.00000 -0.00508 -0.00481 -1.14741 D42 2.60912 0.00394 0.00000 0.05984 0.05720 2.66632 D43 -1.42997 0.00146 0.00000 0.01647 0.01755 -1.41242 D44 3.01180 -0.00072 0.00000 -0.00167 -0.00127 3.01053 D45 0.48034 0.00361 0.00000 0.06324 0.06074 0.54108 D46 2.80674 0.00154 0.00000 0.00784 0.00887 2.81562 D47 0.96532 -0.00064 0.00000 -0.01030 -0.00995 0.95538 D48 -1.56613 0.00369 0.00000 0.05461 0.05206 -1.51407 D49 0.01012 0.00021 0.00000 -0.00244 -0.00249 0.00763 D50 -3.03825 0.00151 0.00000 0.01604 0.01616 -3.02210 D51 3.05534 -0.00131 0.00000 -0.01830 -0.01847 3.03687 D52 0.00697 0.00000 0.00000 0.00018 0.00017 0.00714 D53 -0.53373 -0.00200 0.00000 -0.00815 -0.00829 -0.54203 D54 -2.55234 -0.00117 0.00000 -0.00591 -0.00608 -2.55842 D55 1.67096 -0.00045 0.00000 0.00072 0.00032 1.67128 D56 0.01089 -0.00079 0.00000 -0.01171 -0.01186 -0.00097 D57 -2.04358 -0.00016 0.00000 -0.01296 -0.01298 -2.05656 D58 2.18880 0.00029 0.00000 -0.00898 -0.00905 2.17975 D59 -2.19416 -0.00207 0.00000 -0.01980 -0.01989 -2.21405 D60 2.03456 -0.00144 0.00000 -0.02106 -0.02101 2.01355 D61 -0.01625 -0.00099 0.00000 -0.01707 -0.01708 -0.03332 D62 2.07295 -0.00124 0.00000 -0.01117 -0.01135 2.06160 D63 0.01848 -0.00061 0.00000 -0.01243 -0.01247 0.00601 D64 -2.03233 -0.00016 0.00000 -0.00845 -0.00853 -2.04086 D65 -0.42147 -0.00080 0.00000 0.01147 0.01130 -0.41017 D66 -1.91060 0.00025 0.00000 -0.01281 -0.01300 -1.92360 D67 -0.08548 0.00005 0.00000 0.00420 0.00441 -0.08107 D68 2.38484 0.00387 0.00000 0.04085 0.03938 2.42422 D69 1.22557 0.00210 0.00000 -0.01260 -0.01248 1.21310 D70 3.05069 0.00191 0.00000 0.00440 0.00493 3.05563 D71 -0.76217 0.00573 0.00000 0.04106 0.03990 -0.72227 D72 0.09776 0.00053 0.00000 -0.01097 -0.01135 0.08641 D73 -3.03945 -0.00099 0.00000 -0.01117 -0.01180 -3.05125 D74 0.13744 0.00015 0.00000 0.00162 0.00135 0.13879 D75 1.55287 0.00738 0.00000 0.08740 0.08732 1.64019 D76 -2.28922 0.01156 0.00000 0.14777 0.14893 -2.14030 D77 -1.37776 -0.00781 0.00000 -0.08172 -0.08188 -1.45964 D78 0.03767 -0.00059 0.00000 0.00406 0.00409 0.04176 D79 2.47876 0.00359 0.00000 0.06444 0.06569 2.54446 D80 2.57470 -0.00969 0.00000 -0.11990 -0.12120 2.45350 D81 -2.29306 -0.00246 0.00000 -0.03412 -0.03523 -2.32829 D82 0.14803 0.00172 0.00000 0.02626 0.02638 0.17441 D83 2.30781 0.00348 0.00000 0.03991 0.04074 2.34855 D84 -1.66947 0.00593 0.00000 0.07408 0.07568 -1.59380 D85 1.81070 0.00504 0.00000 0.02981 0.03001 1.84071 D86 -1.37339 0.00250 0.00000 0.04012 0.04022 -1.33317 D87 0.02095 0.00099 0.00000 -0.01106 -0.01132 0.00962 D88 3.12004 -0.00155 0.00000 -0.00075 -0.00112 3.11893 D89 -2.54411 -0.00254 0.00000 -0.05360 -0.05279 -2.59690 D90 0.55499 -0.00507 0.00000 -0.04329 -0.04259 0.51240 D91 -0.07461 -0.00093 0.00000 0.01365 0.01403 -0.06058 D92 3.10119 0.00104 0.00000 0.00513 0.00566 3.10684 Item Value Threshold Converged? Maximum Force 0.012029 0.000450 NO RMS Force 0.003073 0.000300 NO Maximum Displacement 0.269482 0.001800 NO RMS Displacement 0.042309 0.001200 NO Predicted change in Energy=-1.237761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292960 1.352350 0.074281 2 6 0 -1.326369 -1.339833 0.216259 3 6 0 -0.994227 -0.638214 1.361872 4 6 0 -0.971905 0.774668 1.286267 5 1 0 -1.138165 2.429491 -0.098948 6 1 0 -1.214128 -2.435080 0.182099 7 1 0 -0.652188 -1.150988 2.272949 8 1 0 -0.606376 1.370876 2.134660 9 6 0 -2.409564 -0.784764 -0.652351 10 1 0 -2.401723 -1.213090 -1.684374 11 1 0 -3.383019 -1.122613 -0.197647 12 6 0 -2.386594 0.736280 -0.730364 13 1 0 -3.349829 1.136129 -0.306045 14 1 0 -2.332296 1.074105 -1.796807 15 6 0 1.313407 -1.045321 0.331945 16 6 0 0.554340 -0.836305 -0.953630 17 6 0 0.506986 0.535362 -1.173205 18 6 0 1.281844 1.187591 -0.066123 19 8 0 1.791109 0.193604 0.791290 20 1 0 0.775042 -1.624800 -1.685969 21 1 0 0.530394 1.078256 -2.119788 22 8 0 1.575275 -2.022429 1.014632 23 8 0 1.568119 2.342330 0.208446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.696131 0.000000 3 C 2.389451 1.383841 0.000000 4 C 1.380472 2.396179 1.415079 0.000000 5 H 1.101909 3.787160 3.400813 2.164464 0.000000 6 H 3.789784 1.101513 2.160775 3.402990 4.873275 7 H 3.392850 2.172592 1.099995 2.187215 4.322257 8 H 2.171843 3.398028 2.187252 1.099476 2.528334 9 C 2.518344 1.495291 2.466120 2.873487 3.500592 10 H 3.302076 2.187431 3.404576 3.849710 4.168759 11 H 3.250805 2.109102 2.893625 3.408100 4.203160 12 C 1.490984 2.516032 2.864502 2.463660 2.196413 13 H 2.102882 3.239996 3.388082 2.884550 2.570435 14 H 2.158382 3.300215 3.834021 3.383145 2.479062 15 C 3.550826 2.658672 2.559621 3.073393 4.274365 16 C 3.042914 2.271398 2.792642 3.153061 3.776305 17 C 2.337412 2.967854 3.171362 2.879824 2.729152 18 C 2.583887 3.642854 3.248574 2.660611 2.720264 19 O 3.371687 3.521472 2.962362 2.866512 3.791090 20 H 4.029707 2.848791 3.659645 4.200412 4.755657 21 H 2.865952 3.840812 4.170455 3.735007 2.948511 22 O 4.527711 3.085916 2.939212 3.792844 5.331267 23 O 3.030483 4.683636 4.096297 3.173481 2.725079 6 7 8 9 10 6 H 0.000000 7 H 2.517205 0.000000 8 H 4.320551 2.526069 0.000000 9 C 2.202025 3.432181 3.957992 0.000000 10 H 2.527322 4.327254 4.948249 1.117406 0.000000 11 H 2.563369 3.682674 4.400783 1.126282 1.783671 12 C 3.502111 3.948396 3.432237 1.523216 2.170347 13 H 4.189634 4.377143 3.679495 2.166530 2.884012 14 H 4.180998 4.933225 4.303871 2.184295 2.291009 15 C 2.888307 2.764458 3.573984 3.859694 4.230351 16 C 2.640727 3.459125 3.969439 2.979623 3.068267 17 C 3.690882 4.007922 3.588820 3.243499 3.432050 18 C 4.406272 3.831539 2.905584 4.226150 4.685154 19 O 4.038879 3.157997 2.989741 4.548292 5.068288 20 H 2.846582 4.234916 5.047732 3.451919 3.203333 21 H 4.548139 5.065981 4.413411 3.777243 3.746620 22 O 2.940096 2.702658 4.186715 4.493283 4.874030 23 O 5.528583 4.625495 3.063079 5.132411 5.655389 11 12 13 14 15 11 H 0.000000 12 C 2.175346 0.000000 13 H 2.261585 1.125943 0.000000 14 H 2.913228 1.119989 1.805987 0.000000 15 C 4.726823 4.241770 5.187632 4.723844 0.000000 16 C 4.019487 3.342449 4.421809 3.562763 1.507505 17 C 4.339669 2.934157 3.998488 2.956458 2.326875 18 C 5.207234 3.755308 4.638168 4.008760 2.268337 19 O 5.429735 4.479189 5.340575 4.947323 1.405039 20 H 4.444858 4.060027 5.151842 4.117271 2.167397 21 H 4.883978 3.249040 4.283589 2.880855 3.336717 22 O 5.183046 5.133409 5.998110 5.723794 1.220400 23 O 6.056773 4.370414 5.089777 4.565378 3.399457 16 17 18 19 20 16 C 0.000000 17 C 1.389938 0.000000 18 C 2.326604 1.500479 0.000000 19 O 2.373827 2.371710 1.408019 0.000000 20 H 1.098524 2.236310 3.284858 3.236634 0.000000 21 H 2.241883 1.091467 2.189559 3.293385 2.748556 22 O 2.514608 3.531312 3.399759 2.237693 2.844596 23 O 3.532971 2.509999 1.220968 2.237510 4.467203 21 22 23 21 H 0.000000 22 O 4.531072 0.000000 23 O 2.845247 4.438593 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 -1.114984 -1.331578 -0.403685 2 6 0 -1.268899 1.343061 -0.100802 3 6 0 -0.696185 0.858128 -1.263495 4 6 0 -0.610907 -0.545628 -1.420489 5 1 0 -0.935718 -2.418655 -0.385515 6 1 0 -1.224687 2.418105 0.135113 7 1 0 -0.222681 1.528537 -1.995843 8 1 0 -0.065214 -0.977481 -2.271705 9 6 0 -2.460049 0.621565 0.443717 10 1 0 -2.663392 0.864780 1.515208 11 1 0 -3.351553 1.010899 -0.123867 12 6 0 -2.368669 -0.889093 0.271233 13 1 0 -3.215403 -1.231150 -0.387391 14 1 0 -2.490846 -1.405163 1.257701 15 6 0 1.359975 1.132931 0.235956 16 6 0 0.392349 0.687312 1.302585 17 6 0 0.380790 -0.702371 1.278650 18 6 0 1.378465 -1.135313 0.244900 19 8 0 1.980134 0.003411 -0.324153 20 1 0 0.432834 1.341879 2.183867 21 1 0 0.261272 -1.400303 2.109257 22 8 0 1.687894 2.219173 -0.213404 23 8 0 1.772483 -2.218274 -0.158472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352160 0.9289091 0.6998978 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 472.7550868078 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= 0.999944 0.001844 0.007711 0.006954 Ang= 1.21 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) = -0.244327052903E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=2.61D-01 Max=4.06D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.30D-02 Max=4.41D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.44D-03 Max=1.63D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.00D-03 Max=2.60D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.41D-04 Max=3.30D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.91D-05 Max=6.51D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.24D-05 Max=1.99D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.62D-06 Max=4.50D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=6.29D-07 Max=1.20D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.37D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=1.73D-08 Max=2.79D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=3.69D-09 Max=3.58D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.84 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 -0.019528101 0.007583877 0.005407074 2 6 -0.021332550 -0.007672932 0.005274102 3 6 -0.002411766 0.001580005 -0.001606611 4 6 -0.001139561 -0.001814370 -0.002083560 5 1 0.004734539 -0.000507802 -0.001246958 6 1 0.004269185 0.000119905 -0.001765538 7 1 0.004093400 0.000216599 -0.001027549 8 1 0.004378107 -0.000505415 -0.001121348 9 6 0.007603087 0.003077603 -0.003657301 10 1 0.004533124 -0.002121358 -0.001290566 11 1 -0.000348499 0.000390819 0.001061150 12 6 0.006679985 -0.003026564 -0.004040076 13 1 -0.000837552 0.000744848 -0.001048273 14 1 0.000892441 -0.000413585 -0.000526041 15 6 -0.002900803 -0.000014098 -0.001298254 16 6 0.025914271 0.005527410 0.005532235 17 6 0.023420088 -0.001274008 0.007393853 18 6 -0.003170677 0.000167147 -0.001398513 19 8 -0.000092577 0.000412245 0.001246948 20 1 -0.023613721 -0.000425068 -0.001854050 21 1 -0.017990614 -0.001169930 -0.001097452 22 8 0.004576364 -0.001880123 -0.000519591 23 8 0.002271830 0.001004796 -0.000333680 ------------------------------------------------------------------- Cartesian Forces: Max 0.025914271 RMS 0.007199188 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009289597 RMS 0.002287257 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 --- -0.03899 0.00053 0.00177 0.00526 0.00966 Eigenvalues --- 0.01028 0.01138 0.01266 0.01415 0.01583 Eigenvalues --- 0.01794 0.01999 0.02292 0.02545 0.02620 Eigenvalues --- 0.02801 0.03135 0.03226 0.03456 0.03612 Eigenvalues --- 0.03794 0.03866 0.04157 0.04460 0.04785 Eigenvalues --- 0.05597 0.06114 0.06339 0.07716 0.08425 Eigenvalues --- 0.08648 0.10779 0.11098 0.11633 0.12154 Eigenvalues --- 0.13210 0.13994 0.15915 0.16684 0.25359 Eigenvalues --- 0.29531 0.30577 0.30737 0.31910 0.32015 Eigenvalues --- 0.33909 0.34752 0.35064 0.35265 0.35951 Eigenvalues --- 0.36263 0.37251 0.37650 0.38511 0.39210 Eigenvalues --- 0.40766 0.42042 0.48687 0.55228 0.62318 Eigenvalues --- 0.68153 1.17144 1.179741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D83 D75 1 0.56241 0.53962 -0.16014 -0.14384 -0.14256 A42 R15 D77 A35 D28 1 -0.13012 0.12630 0.12521 -0.11692 0.11426 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06080 -0.08835 0.00755 -0.03899 2 R2 -0.00398 -0.00033 -0.00031 0.00053 3 R3 0.03336 -0.00601 -0.00151 0.00177 4 R4 -0.48362 0.56241 -0.01129 0.00526 5 R5 0.05630 -0.09352 -0.00447 0.00966 6 R6 -0.00380 -0.00097 -0.00140 0.01028 7 R7 0.02967 -0.01351 0.00014 0.01138 8 R8 -0.48284 0.53962 0.01156 0.01266 9 R9 -0.05431 0.10063 0.00748 0.01415 10 R10 -0.00626 -0.00049 0.01265 0.01583 11 R11 -0.00603 -0.00080 0.00368 0.01794 12 R12 -0.01483 0.00143 -0.00173 0.01999 13 R13 -0.01482 0.00127 0.00177 0.02292 14 R14 0.03070 0.00244 -0.00635 0.02545 15 R15 -0.30853 0.12630 -0.00082 0.02620 16 R16 -0.01439 0.00072 -0.00713 0.02801 17 R17 -0.01074 -0.00038 -0.00581 0.03135 18 R18 0.00595 0.00008 0.00143 0.03226 19 R19 0.00264 0.00535 -0.00447 0.03456 20 R20 -0.01029 -0.00440 -0.00474 0.03612 21 R21 0.06397 -0.10132 -0.00119 0.03794 22 R22 0.00210 -0.00575 -0.00163 0.03866 23 R23 0.00558 0.00764 -0.00446 0.04157 24 R24 0.00251 0.00084 -0.00022 0.04460 25 R25 -0.00097 0.00304 0.00003 0.04785 26 R26 -0.01056 -0.00511 -0.00103 0.05597 27 A1 -0.03942 0.01216 -0.00267 0.06114 28 A2 -0.02036 0.03924 0.00015 0.06339 29 A3 0.01858 -0.02768 0.00001 0.07716 30 A4 -0.00496 -0.00275 0.00077 0.08425 31 A5 0.05143 -0.01153 0.00147 0.08648 32 A6 0.06737 -0.06375 0.00096 0.10779 33 A7 -0.03137 0.01181 -0.00023 0.11098 34 A8 -0.02424 0.04464 -0.00114 0.11633 35 A9 0.03305 -0.01914 0.00210 0.12154 36 A10 -0.00757 0.00425 0.00745 0.13210 37 A11 0.04722 -0.03519 -0.00332 0.13994 38 A12 0.04439 -0.06713 0.00001 0.15915 39 A13 -0.01779 0.01314 0.00092 0.16684 40 A14 0.00066 0.02070 -0.00265 0.25359 41 A15 0.01935 -0.03382 0.00174 0.29531 42 A16 -0.01341 0.01070 0.00069 0.30577 43 A17 -0.00087 0.02134 0.00062 0.30737 44 A18 0.01693 -0.03228 0.00017 0.31910 45 A19 -0.01180 -0.00646 0.00037 0.32015 46 A20 0.00397 -0.01654 0.00045 0.33909 47 A21 -0.01261 0.01606 0.00003 0.34752 48 A22 0.01153 0.01068 0.00085 0.35064 49 A23 0.00305 0.00773 0.00015 0.35265 50 A24 0.00834 -0.01323 -0.00049 0.35951 51 A25 -0.02601 0.08691 0.00021 0.36263 52 A26 -0.03661 0.01350 -0.00083 0.37251 53 A27 0.01816 -0.01106 0.00043 0.37650 54 A28 0.00063 0.00145 0.00038 0.38511 55 A29 0.00822 -0.01214 -0.00034 0.39210 56 A30 0.01451 0.00621 -0.00111 0.40766 57 A31 -0.00291 0.00021 -0.00078 0.42042 58 A32 -0.00195 -0.01609 -0.00019 0.48687 59 A33 -0.02038 0.00828 0.00097 0.55228 60 A34 0.02234 0.00784 -0.00082 0.62318 61 A35 0.09840 -0.11692 0.00129 0.68153 62 A36 0.01899 -0.02025 -0.00010 1.17144 63 A37 0.02200 -0.01480 0.00292 1.17974 64 A38 -0.01059 0.01888 0.000001000.00000 65 A39 0.00650 0.04599 0.000001000.00000 66 A40 -0.07231 0.03072 0.000001000.00000 67 A41 0.01785 -0.01395 0.000001000.00000 68 A42 0.11456 -0.13012 0.000001000.00000 69 A43 0.04309 -0.00066 0.000001000.00000 70 A44 -0.00067 0.01693 0.000001000.00000 71 A45 -0.09215 0.03019 0.000001000.00000 72 A46 0.01154 0.02376 0.000001000.00000 73 A47 -0.00734 -0.01720 0.000001000.00000 74 A48 -0.01841 0.00567 0.000001000.00000 75 A49 0.02596 0.01073 0.000001000.00000 76 A50 0.02212 -0.00609 0.000001000.00000 77 A51 0.04218 -0.00041 0.000001000.00000 78 D1 -0.04182 0.00373 0.000001000.00000 79 D2 -0.01416 -0.00088 0.000001000.00000 80 D3 0.10406 -0.10442 0.000001000.00000 81 D4 0.13172 -0.10904 0.000001000.00000 82 D5 0.02021 -0.02468 0.000001000.00000 83 D6 0.04787 -0.02929 0.000001000.00000 84 D7 -0.10802 0.09438 0.000001000.00000 85 D8 -0.10698 0.07992 0.000001000.00000 86 D9 -0.09994 0.07471 0.000001000.00000 87 D10 0.03867 -0.01071 0.000001000.00000 88 D11 0.03971 -0.02517 0.000001000.00000 89 D12 0.04675 -0.03038 0.000001000.00000 90 D13 -0.05258 0.03549 0.000001000.00000 91 D14 -0.05154 0.02102 0.000001000.00000 92 D15 -0.04450 0.01582 0.000001000.00000 93 D16 0.03516 -0.00756 0.000001000.00000 94 D17 0.00630 0.00875 0.000001000.00000 95 D18 -0.03733 0.02087 0.000001000.00000 96 D19 0.01298 -0.00558 0.000001000.00000 97 D20 -0.01588 0.01073 0.000001000.00000 98 D21 -0.05951 0.02285 0.000001000.00000 99 D22 0.03543 -0.02614 0.000001000.00000 100 D23 0.00657 -0.00983 0.000001000.00000 101 D24 -0.03706 0.00228 0.000001000.00000 102 D25 0.03141 -0.01517 0.000001000.00000 103 D26 0.00797 -0.01311 0.000001000.00000 104 D27 -0.10178 0.11220 0.000001000.00000 105 D28 -0.12522 0.11426 0.000001000.00000 106 D29 -0.03748 0.03555 0.000001000.00000 107 D30 -0.06092 0.03761 0.000001000.00000 108 D31 0.06671 -0.09124 0.000001000.00000 109 D32 0.07686 -0.09170 0.000001000.00000 110 D33 0.08241 -0.10952 0.000001000.00000 111 D34 -0.06641 0.03103 0.000001000.00000 112 D35 -0.05627 0.03058 0.000001000.00000 113 D36 -0.05071 0.01276 0.000001000.00000 114 D37 0.00958 -0.04444 0.000001000.00000 115 D38 0.01972 -0.04489 0.000001000.00000 116 D39 0.02527 -0.06271 0.000001000.00000 117 D40 0.05015 -0.02629 0.000001000.00000 118 D41 0.03316 -0.01271 0.000001000.00000 119 D42 0.09678 -0.02306 0.000001000.00000 120 D43 0.06538 -0.02691 0.000001000.00000 121 D44 0.04839 -0.01334 0.000001000.00000 122 D45 0.11200 -0.02368 0.000001000.00000 123 D46 0.04714 -0.00318 0.000001000.00000 124 D47 0.03015 0.01039 0.000001000.00000 125 D48 0.09376 0.00005 0.000001000.00000 126 D49 0.00899 -0.00282 0.000001000.00000 127 D50 -0.01706 -0.00189 0.000001000.00000 128 D51 0.03088 -0.00118 0.000001000.00000 129 D52 0.00484 -0.00025 0.000001000.00000 130 D53 0.03040 -0.04498 0.000001000.00000 131 D54 0.02470 -0.02831 0.000001000.00000 132 D55 0.00713 -0.02247 0.000001000.00000 133 D56 0.01771 0.01003 0.000001000.00000 134 D57 0.01196 0.02368 0.000001000.00000 135 D58 0.00222 0.02708 0.000001000.00000 136 D59 0.04052 0.00024 0.000001000.00000 137 D60 0.03477 0.01389 0.000001000.00000 138 D61 0.02504 0.01729 0.000001000.00000 139 D62 0.02036 -0.00948 0.000001000.00000 140 D63 0.01461 0.00417 0.000001000.00000 141 D64 0.00487 0.00757 0.000001000.00000 142 D65 0.09986 -0.04679 0.000001000.00000 143 D66 -0.03308 0.03746 0.000001000.00000 144 D67 0.01580 -0.01802 0.000001000.00000 145 D68 -0.09711 0.09624 0.000001000.00000 146 D69 -0.03057 0.04549 0.000001000.00000 147 D70 0.01832 -0.00999 0.000001000.00000 148 D71 -0.09460 0.10427 0.000001000.00000 149 D72 -0.01561 0.04431 0.000001000.00000 150 D73 -0.01750 0.03785 0.000001000.00000 151 D74 -0.02701 -0.00234 0.000001000.00000 152 D75 0.10203 -0.14256 0.000001000.00000 153 D76 -0.02303 -0.01557 0.000001000.00000 154 D77 -0.13649 0.12521 0.000001000.00000 155 D78 -0.00746 -0.01502 0.000001000.00000 156 D79 -0.13252 0.11197 0.000001000.00000 157 D80 -0.04447 -0.01991 0.000001000.00000 158 D81 0.08457 -0.16014 0.000001000.00000 159 D82 -0.04049 -0.03315 0.000001000.00000 160 D83 0.11934 -0.14384 0.000001000.00000 161 D84 0.01583 -0.00288 0.000001000.00000 162 D85 0.04808 -0.00802 0.000001000.00000 163 D86 0.05732 -0.04056 0.000001000.00000 164 D87 -0.00271 0.04421 0.000001000.00000 165 D88 0.00653 0.01167 0.000001000.00000 166 D89 0.14416 -0.06515 0.000001000.00000 167 D90 0.15340 -0.09769 0.000001000.00000 168 D91 0.01168 -0.05489 0.000001000.00000 169 D92 0.00509 -0.02887 0.000001000.00000 RFO step: Lambda0=1.412501651D-03 Lambda=-2.06736330D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.03923173 RMS(Int)= 0.00126455 Iteration 2 RMS(Cart)= 0.00129957 RMS(Int)= 0.00066160 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00066160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60871 -0.00037 0.00000 0.00570 0.00532 2.61403 R2 2.08231 0.00036 0.00000 -0.00006 -0.00006 2.08224 R3 2.81755 -0.00082 0.00000 -0.00301 -0.00283 2.81472 R4 4.41707 0.00260 0.00000 -0.10089 -0.10065 4.31642 R5 2.61508 0.00028 0.00000 0.00488 0.00466 2.61974 R6 2.08156 0.00037 0.00000 -0.00012 -0.00012 2.08143 R7 2.82569 -0.00141 0.00000 -0.00377 -0.00375 2.82195 R8 4.29232 0.00741 0.00000 -0.05163 -0.05110 4.24122 R9 2.67411 0.00202 0.00000 -0.00807 -0.00871 2.66540 R10 2.07869 0.00032 0.00000 0.00083 0.00083 2.07952 R11 2.07771 0.00032 0.00000 0.00105 0.00105 2.07876 R12 2.11159 0.00041 0.00000 0.00183 0.00140 2.11299 R13 2.12836 0.00061 0.00000 0.00205 0.00205 2.13041 R14 2.87846 -0.00070 0.00000 -0.00144 -0.00131 2.87715 R15 6.05342 -0.00734 0.00000 -0.19785 -0.19826 5.85517 R16 2.12772 0.00059 0.00000 0.00149 0.00149 2.12922 R17 2.11647 0.00042 0.00000 0.00116 0.00116 2.11764 R18 2.84877 0.00001 0.00000 -0.00529 -0.00531 2.84346 R19 2.65514 0.00077 0.00000 0.00151 0.00133 2.65647 R20 2.30622 0.00220 0.00000 0.00048 0.00048 2.30670 R21 2.62660 -0.00086 0.00000 0.00754 0.00824 2.63484 R22 2.07591 -0.00016 0.00000 -0.00406 -0.00363 2.07228 R23 2.83549 -0.00093 0.00000 -0.00715 -0.00703 2.82846 R24 2.06257 -0.00002 0.00000 -0.00132 -0.00132 2.06125 R25 2.66077 0.00056 0.00000 0.00046 0.00036 2.66113 R26 2.30730 0.00141 0.00000 0.00042 0.00042 2.30772 A1 2.11112 0.00071 0.00000 0.00337 0.00262 2.11374 A2 2.06177 0.00103 0.00000 0.00970 0.00947 2.07125 A3 1.71450 -0.00191 0.00000 -0.02472 -0.02464 1.68986 A4 2.00657 0.00047 0.00000 0.00725 0.00715 2.01371 A5 1.72095 -0.00148 0.00000 -0.01491 -0.01497 1.70598 A6 1.70357 -0.00121 0.00000 -0.00208 -0.00187 1.70171 A7 2.10057 0.00075 0.00000 0.00460 0.00402 2.10460 A8 2.05619 0.00082 0.00000 0.00721 0.00696 2.06315 A9 1.68631 -0.00223 0.00000 -0.03340 -0.03326 1.65306 A10 2.00965 0.00047 0.00000 0.00634 0.00636 2.01600 A11 1.69116 -0.00086 0.00000 -0.00169 -0.00177 1.68939 A12 1.79089 -0.00091 0.00000 -0.00012 0.00004 1.79093 A13 2.05531 0.00041 0.00000 0.00352 0.00361 2.05892 A14 2.12228 -0.00010 0.00000 -0.00435 -0.00445 2.11784 A15 2.09993 -0.00044 0.00000 -0.00078 -0.00089 2.09903 A16 2.04998 -0.00002 0.00000 0.00431 0.00421 2.05420 A17 2.12687 0.00013 0.00000 -0.00510 -0.00514 2.12173 A18 2.10069 -0.00022 0.00000 -0.00116 -0.00120 2.09949 A19 1.97049 0.00020 0.00000 0.00076 0.00059 1.97107 A20 1.85484 -0.00038 0.00000 0.00017 0.00025 1.85509 A21 1.97090 0.00066 0.00000 0.00413 0.00393 1.97483 A22 1.83791 -0.00038 0.00000 -0.00404 -0.00409 1.83383 A23 1.91279 0.00012 0.00000 0.00139 0.00167 1.91446 A24 1.91055 -0.00033 0.00000 -0.00326 -0.00321 1.90734 A25 1.62751 0.00038 0.00000 -0.01131 -0.01237 1.61514 A26 1.97798 0.00105 0.00000 0.00319 0.00293 1.98091 A27 1.85187 -0.00055 0.00000 0.00211 0.00215 1.85402 A28 1.93230 0.00005 0.00000 -0.00141 -0.00128 1.93102 A29 1.89908 -0.00042 0.00000 -0.00212 -0.00208 1.89700 A30 1.92912 -0.00026 0.00000 -0.00025 -0.00015 1.92897 A31 1.86837 0.00005 0.00000 -0.00175 -0.00179 1.86658 A32 1.90470 -0.00035 0.00000 0.00099 0.00101 1.90571 A33 2.34074 0.00113 0.00000 0.00284 0.00282 2.34357 A34 2.03773 -0.00077 0.00000 -0.00382 -0.00383 2.03390 A35 1.51772 0.00567 0.00000 0.07229 0.07197 1.58969 A36 1.84619 -0.00139 0.00000 -0.00128 -0.00146 1.84473 A37 1.92900 -0.00493 0.00000 -0.07877 -0.07938 1.84963 A38 1.86367 0.00003 0.00000 -0.00211 -0.00203 1.86163 A39 1.94747 -0.00008 0.00000 0.01982 0.02158 1.96905 A40 2.22670 0.00190 0.00000 0.01032 0.00733 2.23402 A41 1.86174 0.00161 0.00000 0.01355 0.01352 1.87526 A42 1.42221 0.00439 0.00000 0.06728 0.06686 1.48906 A43 1.88128 -0.00693 0.00000 -0.09372 -0.09523 1.78605 A44 1.87006 0.00072 0.00000 0.00172 0.00129 1.87135 A45 2.24866 0.00023 0.00000 -0.00047 -0.00381 2.24485 A46 1.99610 0.00108 0.00000 0.02952 0.03177 2.02787 A47 1.90627 -0.00030 0.00000 -0.00040 -0.00017 1.90610 A48 2.34354 0.00076 0.00000 0.00282 0.00269 2.34623 A49 2.03299 -0.00049 0.00000 -0.00218 -0.00232 2.03067 A50 1.87594 -0.00011 0.00000 0.00087 0.00088 1.87682 A51 1.27466 0.00501 0.00000 0.08776 0.08863 1.36329 D1 -2.96743 0.00154 0.00000 0.02215 0.02225 -2.94519 D2 0.06051 0.00035 0.00000 0.00256 0.00261 0.06312 D3 0.67145 -0.00353 0.00000 -0.02532 -0.02526 0.64619 D4 -2.58380 -0.00472 0.00000 -0.04491 -0.04489 -2.62869 D5 -1.13045 -0.00129 0.00000 -0.01115 -0.01113 -1.14157 D6 1.89749 -0.00248 0.00000 -0.03074 -0.03076 1.86673 D7 -0.64712 0.00333 0.00000 0.03402 0.03405 -0.61308 D8 1.43575 0.00306 0.00000 0.03463 0.03459 1.47033 D9 -2.82613 0.00283 0.00000 0.03303 0.03303 -2.79310 D10 2.96264 -0.00150 0.00000 -0.00952 -0.00948 2.95317 D11 -1.23767 -0.00177 0.00000 -0.00892 -0.00894 -1.24661 D12 0.78364 -0.00200 0.00000 -0.01051 -0.01050 0.77314 D13 1.16114 0.00067 0.00000 0.00661 0.00668 1.16782 D14 -3.03918 0.00040 0.00000 0.00721 0.00723 -3.03195 D15 -1.01787 0.00018 0.00000 0.00562 0.00566 -1.01220 D16 0.88467 0.00077 0.00000 0.00681 0.00680 0.89147 D17 -0.95574 -0.00105 0.00000 -0.01212 -0.01324 -0.96898 D18 -2.92728 -0.00362 0.00000 -0.06481 -0.06292 -2.99021 D19 3.03493 0.00058 0.00000 -0.00052 -0.00056 3.03437 D20 1.19452 -0.00124 0.00000 -0.01945 -0.02060 1.17392 D21 -0.77702 -0.00381 0.00000 -0.07214 -0.07028 -0.84730 D22 -1.20967 0.00044 0.00000 0.00313 0.00309 -1.20658 D23 -3.05008 -0.00137 0.00000 -0.01581 -0.01695 -3.06703 D24 1.26156 -0.00394 0.00000 -0.06850 -0.06663 1.19493 D25 2.98392 -0.00132 0.00000 -0.01407 -0.01416 2.96976 D26 -0.04380 -0.00010 0.00000 0.00213 0.00206 -0.04174 D27 -0.68212 0.00304 0.00000 0.02545 0.02533 -0.65678 D28 2.57335 0.00426 0.00000 0.04165 0.04156 2.61491 D29 1.20355 0.00090 0.00000 0.00763 0.00768 1.21123 D30 -1.82416 0.00212 0.00000 0.02384 0.02390 -1.80027 D31 2.83064 -0.00161 0.00000 -0.00871 -0.00856 2.82208 D32 -1.44630 -0.00220 0.00000 -0.01308 -0.01302 -1.45932 D33 0.64855 -0.00247 0.00000 -0.01458 -0.01452 0.63403 D34 -0.80855 0.00260 0.00000 0.02824 0.02826 -0.78030 D35 1.19769 0.00201 0.00000 0.02388 0.02380 1.22149 D36 -2.99064 0.00174 0.00000 0.02238 0.02229 -2.96835 D37 1.00557 0.00129 0.00000 0.02841 0.02844 1.03401 D38 3.01182 0.00070 0.00000 0.02405 0.02398 3.03579 D39 -1.17652 0.00043 0.00000 0.02255 0.02248 -1.15404 D40 0.71282 0.00129 0.00000 0.01386 0.01470 0.72752 D41 -1.14741 -0.00029 0.00000 -0.00407 -0.00393 -1.15135 D42 2.66632 0.00291 0.00000 0.05537 0.05321 2.71954 D43 -1.41242 0.00117 0.00000 0.01664 0.01764 -1.39478 D44 3.01053 -0.00041 0.00000 -0.00130 -0.00099 3.00953 D45 0.54108 0.00279 0.00000 0.05814 0.05616 0.59723 D46 2.81562 0.00118 0.00000 0.01051 0.01148 2.82710 D47 0.95538 -0.00040 0.00000 -0.00742 -0.00715 0.94822 D48 -1.51407 0.00280 0.00000 0.05202 0.05000 -1.46408 D49 0.00763 0.00003 0.00000 -0.00445 -0.00449 0.00314 D50 -3.02210 0.00117 0.00000 0.01511 0.01516 -3.00694 D51 3.03687 -0.00115 0.00000 -0.02069 -0.02078 3.01609 D52 0.00714 -0.00001 0.00000 -0.00113 -0.00113 0.00601 D53 -0.54203 -0.00147 0.00000 -0.00873 -0.00887 -0.55090 D54 -2.55842 -0.00088 0.00000 -0.00690 -0.00703 -2.56545 D55 1.67128 -0.00035 0.00000 -0.00157 -0.00187 1.66941 D56 -0.00097 -0.00065 0.00000 -0.01335 -0.01348 -0.01445 D57 -2.05656 -0.00033 0.00000 -0.01653 -0.01656 -2.07313 D58 2.17975 0.00001 0.00000 -0.01300 -0.01307 2.16668 D59 -2.21405 -0.00152 0.00000 -0.01861 -0.01860 -2.23265 D60 2.01355 -0.00120 0.00000 -0.02179 -0.02169 1.99186 D61 -0.03332 -0.00086 0.00000 -0.01825 -0.01820 -0.05152 D62 2.06160 -0.00094 0.00000 -0.01273 -0.01285 2.04875 D63 0.00601 -0.00062 0.00000 -0.01591 -0.01594 -0.00993 D64 -2.04086 -0.00028 0.00000 -0.01237 -0.01245 -2.05331 D65 -0.41017 -0.00038 0.00000 0.00936 0.00894 -0.40123 D66 -1.92360 -0.00013 0.00000 -0.01340 -0.01357 -1.93717 D67 -0.08107 0.00011 0.00000 0.00676 0.00693 -0.07414 D68 2.42422 0.00292 0.00000 0.04063 0.03938 2.46360 D69 1.21310 0.00110 0.00000 -0.01049 -0.01038 1.20271 D70 3.05563 0.00134 0.00000 0.00967 0.01012 3.06574 D71 -0.72227 0.00415 0.00000 0.04353 0.04256 -0.67971 D72 0.08641 0.00015 0.00000 -0.01277 -0.01308 0.07333 D73 -3.05125 -0.00084 0.00000 -0.01513 -0.01564 -3.06689 D74 0.13879 0.00002 0.00000 0.00207 0.00194 0.14073 D75 1.64019 0.00544 0.00000 0.07933 0.07914 1.71933 D76 -2.14030 0.00929 0.00000 0.14222 0.14264 -1.99766 D77 -1.45964 -0.00571 0.00000 -0.07529 -0.07522 -1.53485 D78 0.04176 -0.00029 0.00000 0.00196 0.00198 0.04374 D79 2.54446 0.00356 0.00000 0.06485 0.06548 2.60994 D80 2.45350 -0.00795 0.00000 -0.11977 -0.12036 2.33314 D81 -2.32829 -0.00253 0.00000 -0.04252 -0.04316 -2.37145 D82 0.17441 0.00132 0.00000 0.02037 0.02034 0.19475 D83 2.34855 0.00260 0.00000 0.03776 0.03831 2.38686 D84 -1.59380 0.00502 0.00000 0.07617 0.07714 -1.51666 D85 1.84071 0.00329 0.00000 0.02290 0.02325 1.86396 D86 -1.33317 0.00196 0.00000 0.03275 0.03303 -1.30014 D87 0.00962 0.00042 0.00000 -0.00999 -0.01019 -0.00056 D88 3.11893 -0.00091 0.00000 -0.00014 -0.00040 3.11852 D89 -2.59690 -0.00247 0.00000 -0.05202 -0.05166 -2.64856 D90 0.51240 -0.00380 0.00000 -0.04217 -0.04188 0.47052 D91 -0.06058 -0.00035 0.00000 0.01414 0.01444 -0.04613 D92 3.10684 0.00068 0.00000 0.00616 0.00655 3.11340 Item Value Threshold Converged? Maximum Force 0.009290 0.000450 NO RMS Force 0.002287 0.000300 NO Maximum Displacement 0.254546 0.001800 NO RMS Displacement 0.039074 0.001200 NO Predicted change in Energy=-9.802311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305122 1.352248 0.068943 2 6 0 -1.346793 -1.347088 0.213843 3 6 0 -1.001944 -0.640156 1.355411 4 6 0 -0.978222 0.768067 1.279458 5 1 0 -1.130357 2.425191 -0.111009 6 1 0 -1.224628 -2.441007 0.173787 7 1 0 -0.636926 -1.153141 2.257941 8 1 0 -0.589540 1.362574 2.119432 9 6 0 -2.413094 -0.786346 -0.668509 10 1 0 -2.401638 -1.223520 -1.697587 11 1 0 -3.396048 -1.111886 -0.222660 12 6 0 -2.379552 0.733272 -0.756306 13 1 0 -3.353467 1.139347 -0.361189 14 1 0 -2.297200 1.063359 -1.824021 15 6 0 1.358723 -1.042216 0.340772 16 6 0 0.532419 -0.829113 -0.898547 17 6 0 0.477745 0.547857 -1.110757 18 6 0 1.314011 1.193175 -0.050330 19 8 0 1.857181 0.195809 0.782304 20 1 0 0.670568 -1.622043 -1.643337 21 1 0 0.395694 1.088534 -2.054533 22 8 0 1.664375 -2.020762 1.003358 23 8 0 1.620988 2.345452 0.212984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.703543 0.000000 3 C 2.390940 1.386309 0.000000 4 C 1.383285 2.396927 1.410469 0.000000 5 H 1.101876 3.792421 3.400475 2.168549 0.000000 6 H 3.795557 1.101448 2.165384 3.403142 4.875436 7 H 3.393401 2.172524 1.100432 2.182877 4.319706 8 H 2.171790 3.398083 2.182826 1.100031 2.529132 9 C 2.518933 1.493309 2.471633 2.875697 3.502883 10 H 3.310221 2.186671 3.408850 3.854261 4.176898 11 H 3.244836 2.108387 2.905955 3.411226 4.201991 12 C 1.489485 2.517076 2.871142 2.471693 2.199883 13 H 2.103821 3.246499 3.412186 2.910560 2.580350 14 H 2.156615 3.296425 3.832550 3.385038 2.480023 15 C 3.592133 2.725596 2.600748 3.101543 4.292148 16 C 3.011799 2.244359 2.733185 3.094629 3.738387 17 C 2.284152 2.945220 3.111726 2.807394 2.666435 18 C 2.626668 3.688170 3.271216 2.683913 2.737971 19 O 3.441859 3.601268 3.033461 2.934988 3.833215 20 H 3.960008 2.755806 3.571259 4.119935 4.687373 21 H 2.733398 3.756866 4.070562 3.620199 2.809407 22 O 4.590016 3.185013 3.023123 3.851899 5.368319 23 O 3.093431 4.737360 4.135065 3.222019 2.771503 6 7 8 9 10 6 H 0.000000 7 H 2.519461 0.000000 8 H 4.319270 2.519971 0.000000 9 C 2.204499 3.442879 3.964319 0.000000 10 H 2.523820 4.331900 4.953910 1.118148 0.000000 11 H 2.576586 3.710503 4.414163 1.127366 1.782336 12 C 3.503564 3.959921 3.445291 1.522522 2.171528 13 H 4.199653 4.415307 3.720566 2.164957 2.876644 14 H 4.173994 4.932726 4.307720 2.184044 2.292752 15 C 2.942482 2.769559 3.569647 3.912891 4.281132 16 C 2.614444 3.381683 3.894931 2.954792 3.066384 17 C 3.671707 3.934973 3.498141 3.214441 3.431179 18 C 4.438715 3.826156 2.891379 4.265204 4.728627 19 O 4.101297 3.196520 3.022532 4.615705 5.128537 20 H 2.750348 4.141181 4.965304 3.340307 3.098421 21 H 4.477556 4.968786 4.297414 3.650415 3.646652 22 O 3.034985 2.760930 4.215770 4.576536 4.946025 23 O 5.568595 4.638985 3.080102 5.182568 5.706957 11 12 13 14 15 11 H 0.000000 12 C 2.173165 0.000000 13 H 2.255893 1.126732 0.000000 14 H 2.916078 1.120605 1.805921 0.000000 15 C 4.788544 4.281429 5.239914 4.741892 0.000000 16 C 3.996202 3.307696 4.389043 3.527704 1.504693 17 C 4.306940 2.885162 3.948405 2.911152 2.326240 18 C 5.246680 3.788445 4.678129 4.025379 2.269787 19 O 5.506036 4.539393 5.417444 4.980406 1.405745 20 H 4.337735 3.954436 5.045992 4.006454 2.178634 21 H 4.751306 3.084411 4.114147 2.702859 3.347388 22 O 5.285552 5.199468 6.084984 5.761940 1.220654 23 O 6.108487 4.420742 5.150686 4.598406 3.400207 16 17 18 19 20 16 C 0.000000 17 C 1.394299 0.000000 18 C 2.328091 1.496757 0.000000 19 O 2.372914 2.368641 1.408208 0.000000 20 H 1.096601 2.242607 3.298051 3.255207 0.000000 21 H 2.243294 1.090769 2.207053 3.313690 2.755334 22 O 2.513682 3.532050 3.400353 2.235895 2.855106 23 O 3.535300 2.508116 1.221193 2.236264 4.482214 21 22 23 21 H 0.000000 22 O 4.541803 0.000000 23 O 2.867546 4.437387 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 -1.146727 -1.327803 -0.405270 2 6 0 -1.296476 1.356077 -0.116292 3 6 0 -0.704856 0.858256 -1.266949 4 6 0 -0.624859 -0.541929 -1.416969 5 1 0 -0.955459 -2.412401 -0.370719 6 1 0 -1.239691 2.429568 0.123669 7 1 0 -0.200778 1.522679 -1.984861 8 1 0 -0.053495 -0.979063 -2.249151 9 6 0 -2.481777 0.635367 0.436531 10 1 0 -2.688994 0.892744 1.504741 11 1 0 -3.376798 1.013722 -0.135080 12 6 0 -2.388776 -0.876419 0.281848 13 1 0 -3.247609 -1.227464 -0.357448 14 1 0 -2.495053 -1.380417 1.277060 15 6 0 1.395453 1.125770 0.243359 16 6 0 0.359739 0.691737 1.244866 17 6 0 0.335306 -0.702054 1.216262 18 6 0 1.390079 -1.143999 0.250642 19 8 0 2.030968 -0.010809 -0.286194 20 1 0 0.312965 1.349965 2.120698 21 1 0 0.102160 -1.395632 2.025192 22 8 0 1.772007 2.207440 -0.178772 23 8 0 1.799540 -2.229597 -0.130317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497497 0.9117970 0.6851608 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 471.9068990281 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= 0.999985 0.000882 0.004266 0.003463 Ang= 0.64 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) = -0.342052578385E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=2.60D-01 Max=4.07D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.27D-02 Max=3.84D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.31D-03 Max=1.48D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.89D-03 Max=2.58D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.60D-04 Max=3.58D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.79D-05 Max=6.44D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.24D-05 Max=1.87D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.67D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=6.05D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.31D-07 Max=1.84D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=2.25D-08 Max=2.85D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=2.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.23 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 -0.012708365 0.004896432 0.002285193 2 6 -0.013557595 -0.005491895 0.002227835 3 6 -0.001845833 0.001094114 -0.000551000 4 6 -0.001078504 -0.001500440 -0.000860951 5 1 0.003162634 -0.000311583 -0.000228915 6 1 0.003005008 0.000165305 -0.000953980 7 1 0.002920587 0.000185281 -0.000856172 8 1 0.003023062 -0.000412635 -0.000876665 9 6 0.004887527 0.001890524 -0.002597428 10 1 0.004829990 -0.001869634 -0.000936374 11 1 -0.000082812 0.000479539 0.000955577 12 6 0.004170925 -0.001670880 -0.002719936 13 1 -0.000564059 0.000593181 -0.001214324 14 1 0.000983849 -0.000450413 -0.000274709 15 6 -0.001772268 -0.000263989 -0.000597538 16 6 0.019215123 0.003180441 0.004597401 17 6 0.016664509 -0.000068480 0.004139897 18 6 -0.001467398 0.000543586 -0.000979958 19 8 -0.000662944 0.000286288 0.001029154 20 1 -0.019919569 0.000532040 -0.000689308 21 1 -0.013499870 -0.001241971 0.000359762 22 8 0.002919791 -0.001032783 -0.000824434 23 8 0.001376213 0.000467972 -0.000433127 ------------------------------------------------------------------- Cartesian Forces: Max 0.019919569 RMS 0.005178193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007004253 RMS 0.001672988 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 --- -0.04558 0.00058 0.00183 0.00567 0.00929 Eigenvalues --- 0.01029 0.01151 0.01245 0.01346 0.01632 Eigenvalues --- 0.01758 0.02021 0.02330 0.02599 0.02706 Eigenvalues --- 0.02764 0.03142 0.03243 0.03542 0.03559 Eigenvalues --- 0.03816 0.03860 0.04089 0.04498 0.04830 Eigenvalues --- 0.05424 0.05784 0.06407 0.07758 0.08422 Eigenvalues --- 0.08616 0.10263 0.11075 0.11102 0.11611 Eigenvalues --- 0.12375 0.13893 0.15943 0.16696 0.25221 Eigenvalues --- 0.29707 0.30447 0.30819 0.31845 0.32298 Eigenvalues --- 0.34137 0.34743 0.35117 0.35230 0.36071 Eigenvalues --- 0.36220 0.37249 0.37737 0.38622 0.39482 Eigenvalues --- 0.40409 0.41982 0.48878 0.54812 0.61703 Eigenvalues --- 0.67761 1.17138 1.179901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D83 R15 1 0.55335 0.54499 -0.16379 -0.13421 0.12570 D27 D75 D28 D79 D33 1 0.11950 -0.11848 0.11842 0.11718 -0.11632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06156 -0.10003 0.00551 -0.04558 2 R2 -0.00414 -0.00085 -0.00050 0.00058 3 R3 0.03449 -0.00586 -0.00198 0.00183 4 R4 -0.46722 0.55335 -0.01040 0.00567 5 R5 0.05750 -0.10468 -0.00163 0.00929 6 R6 -0.00394 -0.00110 0.00142 0.01029 7 R7 0.03328 -0.01425 -0.00024 0.01151 8 R8 -0.47515 0.54499 0.00581 0.01245 9 R9 -0.05309 0.11009 -0.00639 0.01346 10 R10 -0.00672 -0.00024 0.00984 0.01632 11 R11 -0.00654 -0.00046 0.00407 0.01758 12 R12 -0.01501 0.00134 0.00135 0.02021 13 R13 -0.01591 0.00115 0.00218 0.02330 14 R14 0.02978 0.00383 0.00429 0.02599 15 R15 -0.27479 0.12570 -0.00350 0.02706 16 R16 -0.01535 0.00065 0.00565 0.02764 17 R17 -0.01145 -0.00045 -0.00307 0.03142 18 R18 0.00736 0.00328 0.00180 0.03243 19 R19 0.00198 0.00476 -0.00185 0.03542 20 R20 -0.01084 -0.00449 0.00355 0.03559 21 R21 0.06618 -0.11446 0.00023 0.03816 22 R22 0.00392 -0.00585 0.00083 0.03860 23 R23 0.00777 0.00845 -0.00215 0.04089 24 R24 0.00290 -0.00018 -0.00051 0.04498 25 R25 -0.00126 0.00282 -0.00022 0.04830 26 R26 -0.01110 -0.00509 -0.00194 0.05424 27 A1 -0.03762 0.01353 0.00099 0.05784 28 A2 -0.02115 0.03807 0.00023 0.06407 29 A3 0.02579 -0.04067 0.00002 0.07758 30 A4 -0.00546 -0.00346 0.00075 0.08422 31 A5 0.05681 -0.01604 0.00123 0.08616 32 A6 0.06693 -0.05468 -0.00349 0.10263 33 A7 -0.03032 0.01181 -0.00211 0.11075 34 A8 -0.02532 0.04398 -0.00061 0.11102 35 A9 0.04231 -0.03497 0.00042 0.11611 36 A10 -0.00825 0.00355 -0.00051 0.12375 37 A11 0.04970 -0.03256 -0.00031 0.13893 38 A12 0.04360 -0.05965 0.00022 0.15943 39 A13 -0.01843 0.01443 0.00061 0.16696 40 A14 0.00152 0.02160 -0.00136 0.25221 41 A15 0.02004 -0.03560 0.00098 0.29707 42 A16 -0.01447 0.01200 0.00025 0.30447 43 A17 0.00054 0.02216 0.00028 0.30819 44 A18 0.01775 -0.03402 0.00010 0.31845 45 A19 -0.01128 -0.00854 0.00009 0.32298 46 A20 0.00451 -0.01701 0.00027 0.34137 47 A21 -0.01414 0.01661 0.00009 0.34743 48 A22 0.01238 0.01193 0.00036 0.35117 49 A23 0.00186 0.00880 0.00013 0.35230 50 A24 0.00965 -0.01361 0.00018 0.36071 51 A25 -0.02278 0.07993 0.00009 0.36220 52 A26 -0.03606 0.01427 -0.00044 0.37249 53 A27 0.01736 -0.01196 0.00022 0.37737 54 A28 0.00038 0.00124 0.00010 0.38622 55 A29 0.00948 -0.01291 -0.00032 0.39482 56 A30 0.01319 0.00667 -0.00081 0.40409 57 A31 -0.00219 0.00077 -0.00052 0.41982 58 A32 -0.00221 -0.01577 -0.00023 0.48878 59 A33 -0.02196 0.00814 0.00043 0.54812 60 A34 0.02417 0.00763 0.00082 0.61703 61 A35 0.08368 -0.09266 0.00132 0.67761 62 A36 0.01965 -0.02003 -0.00006 1.17138 63 A37 0.03848 -0.03420 0.00150 1.17990 64 A38 -0.01025 0.01958 0.000001000.00000 65 A39 0.00530 0.03873 0.000001000.00000 66 A40 -0.07674 0.03456 0.000001000.00000 67 A41 0.01667 -0.01181 0.000001000.00000 68 A42 0.10053 -0.10857 0.000001000.00000 69 A43 0.06027 -0.02238 0.000001000.00000 70 A44 -0.00212 0.01910 0.000001000.00000 71 A45 -0.09012 0.03465 0.000001000.00000 72 A46 0.00842 0.01566 0.000001000.00000 73 A47 -0.00696 -0.01670 0.000001000.00000 74 A48 -0.02020 0.00613 0.000001000.00000 75 A49 0.02727 0.01015 0.000001000.00000 76 A50 0.02277 -0.00860 0.000001000.00000 77 A51 0.02558 0.01652 0.000001000.00000 78 D1 -0.04962 0.00829 0.000001000.00000 79 D2 -0.01571 0.00680 0.000001000.00000 80 D3 0.11314 -0.11202 0.000001000.00000 81 D4 0.14705 -0.11352 0.000001000.00000 82 D5 0.02515 -0.03370 0.000001000.00000 83 D6 0.05907 -0.03519 0.000001000.00000 84 D7 -0.11894 0.10251 0.000001000.00000 85 D8 -0.11660 0.08690 0.000001000.00000 86 D9 -0.10930 0.08176 0.000001000.00000 87 D10 0.04258 -0.01461 0.000001000.00000 88 D11 0.04493 -0.03021 0.000001000.00000 89 D12 0.05222 -0.03535 0.000001000.00000 90 D13 -0.05485 0.03249 0.000001000.00000 91 D14 -0.05250 0.01688 0.000001000.00000 92 D15 -0.04521 0.01174 0.000001000.00000 93 D16 0.03392 -0.00362 0.000001000.00000 94 D17 0.00550 0.00941 0.000001000.00000 95 D18 -0.02444 0.01577 0.000001000.00000 96 D19 0.01421 -0.00302 0.000001000.00000 97 D20 -0.01421 0.01001 0.000001000.00000 98 D21 -0.04416 0.01637 0.000001000.00000 99 D22 0.03562 -0.02208 0.000001000.00000 100 D23 0.00719 -0.00906 0.000001000.00000 101 D24 -0.02275 -0.00269 0.000001000.00000 102 D25 0.03708 -0.01694 0.000001000.00000 103 D26 0.00823 -0.01802 0.000001000.00000 104 D27 -0.11076 0.11950 0.000001000.00000 105 D28 -0.13961 0.11842 0.000001000.00000 106 D29 -0.04163 0.04069 0.000001000.00000 107 D30 -0.07048 0.03961 0.000001000.00000 108 D31 0.07094 -0.09769 0.000001000.00000 109 D32 0.08270 -0.09796 0.000001000.00000 110 D33 0.08934 -0.11632 0.000001000.00000 111 D34 -0.07529 0.03348 0.000001000.00000 112 D35 -0.06353 0.03321 0.000001000.00000 113 D36 -0.05689 0.01485 0.000001000.00000 114 D37 0.00343 -0.03576 0.000001000.00000 115 D38 0.01519 -0.03602 0.000001000.00000 116 D39 0.02182 -0.05438 0.000001000.00000 117 D40 0.05149 -0.02514 0.000001000.00000 118 D41 0.03487 -0.01552 0.000001000.00000 119 D42 0.08975 -0.01940 0.000001000.00000 120 D43 0.06594 -0.02500 0.000001000.00000 121 D44 0.04932 -0.01538 0.000001000.00000 122 D45 0.10420 -0.01926 0.000001000.00000 123 D46 0.04778 -0.00323 0.000001000.00000 124 D47 0.03116 0.00639 0.000001000.00000 125 D48 0.08604 0.00252 0.000001000.00000 126 D49 0.00995 -0.00339 0.000001000.00000 127 D50 -0.02218 -0.00635 0.000001000.00000 128 D51 0.03708 0.00207 0.000001000.00000 129 D52 0.00495 -0.00089 0.000001000.00000 130 D53 0.03209 -0.04690 0.000001000.00000 131 D54 0.02495 -0.02943 0.000001000.00000 132 D55 0.00605 -0.02429 0.000001000.00000 133 D56 0.02051 0.00901 0.000001000.00000 134 D57 0.01454 0.02389 0.000001000.00000 135 D58 0.00403 0.02681 0.000001000.00000 136 D59 0.04497 0.00048 0.000001000.00000 137 D60 0.03901 0.01535 0.000001000.00000 138 D61 0.02850 0.01827 0.000001000.00000 139 D62 0.02379 -0.01109 0.000001000.00000 140 D63 0.01783 0.00379 0.000001000.00000 141 D64 0.00732 0.00671 0.000001000.00000 142 D65 0.10021 -0.04830 0.000001000.00000 143 D66 -0.03125 0.03401 0.000001000.00000 144 D67 0.01488 -0.01435 0.000001000.00000 145 D68 -0.11175 0.10700 0.000001000.00000 146 D69 -0.02930 0.03110 0.000001000.00000 147 D70 0.01683 -0.01726 0.000001000.00000 148 D71 -0.10979 0.10409 0.000001000.00000 149 D72 -0.01364 0.04036 0.000001000.00000 150 D73 -0.01516 0.04268 0.000001000.00000 151 D74 -0.02816 -0.00209 0.000001000.00000 152 D75 0.08634 -0.11848 0.000001000.00000 153 D76 -0.06151 0.01570 0.000001000.00000 154 D77 -0.12265 0.09939 0.000001000.00000 155 D78 -0.00815 -0.01701 0.000001000.00000 156 D79 -0.15600 0.11718 0.000001000.00000 157 D80 -0.01481 -0.04740 0.000001000.00000 158 D81 0.09969 -0.16379 0.000001000.00000 159 D82 -0.04816 -0.02961 0.000001000.00000 160 D83 0.11116 -0.13421 0.000001000.00000 161 D84 -0.00970 0.01347 0.000001000.00000 162 D85 0.04688 -0.00083 0.000001000.00000 163 D86 0.05341 -0.02593 0.000001000.00000 164 D87 -0.00062 0.04385 0.000001000.00000 165 D88 0.00590 0.01875 0.000001000.00000 166 D89 0.16297 -0.07820 0.000001000.00000 167 D90 0.16950 -0.10331 0.000001000.00000 168 D91 0.00923 -0.05236 0.000001000.00000 169 D92 0.00462 -0.03237 0.000001000.00000 RFO step: Lambda0=6.565168522D-04 Lambda=-1.47046553D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.03443453 RMS(Int)= 0.00233064 Iteration 2 RMS(Cart)= 0.00249754 RMS(Int)= 0.00046253 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00046252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 0.00024 0.00000 0.00528 0.00505 2.61908 R2 2.08224 0.00024 0.00000 0.00019 0.00019 2.08244 R3 2.81472 -0.00034 0.00000 -0.00160 -0.00153 2.81319 R4 4.31642 0.00129 0.00000 -0.07379 -0.07363 4.24279 R5 2.61974 0.00047 0.00000 0.00478 0.00462 2.62436 R6 2.08143 0.00020 0.00000 0.00001 0.00001 2.08145 R7 2.82195 -0.00067 0.00000 -0.00246 -0.00251 2.81944 R8 4.24122 0.00430 0.00000 -0.04806 -0.04768 4.19355 R9 2.66540 0.00129 0.00000 -0.00677 -0.00718 2.65822 R10 2.07952 0.00018 0.00000 0.00036 0.00036 2.07988 R11 2.07876 0.00018 0.00000 0.00057 0.00057 2.07933 R12 2.11299 0.00032 0.00000 0.00148 0.00106 2.11406 R13 2.13041 0.00031 0.00000 0.00115 0.00115 2.13156 R14 2.87715 -0.00034 0.00000 -0.00070 -0.00067 2.87648 R15 5.85517 -0.00700 0.00000 -0.22903 -0.22927 5.62590 R16 2.12922 0.00028 0.00000 0.00057 0.00057 2.12979 R17 2.11764 0.00020 0.00000 0.00085 0.00085 2.11849 R18 2.84346 -0.00018 0.00000 -0.00540 -0.00537 2.83808 R19 2.65647 0.00050 0.00000 0.00114 0.00104 2.65751 R20 2.30670 0.00111 0.00000 0.00010 0.00010 2.30681 R21 2.63484 -0.00029 0.00000 0.00700 0.00752 2.64236 R22 2.07228 -0.00020 0.00000 -0.00371 -0.00331 2.06897 R23 2.82846 -0.00055 0.00000 -0.00629 -0.00624 2.82222 R24 2.06125 0.00009 0.00000 -0.00045 -0.00045 2.06081 R25 2.66113 0.00035 0.00000 0.00058 0.00048 2.66161 R26 2.30772 0.00069 0.00000 0.00000 0.00000 2.30772 A1 2.11374 0.00031 0.00000 -0.00099 -0.00132 2.11242 A2 2.07125 0.00066 0.00000 0.00841 0.00828 2.07953 A3 1.68986 -0.00113 0.00000 -0.01049 -0.01038 1.67948 A4 2.01371 0.00032 0.00000 0.00546 0.00538 2.01910 A5 1.70598 -0.00097 0.00000 -0.00784 -0.00789 1.69809 A6 1.70171 -0.00087 0.00000 -0.01138 -0.01127 1.69044 A7 2.10460 0.00037 0.00000 0.00150 0.00123 2.10583 A8 2.06315 0.00053 0.00000 0.00552 0.00534 2.06849 A9 1.65306 -0.00137 0.00000 -0.01723 -0.01711 1.63595 A10 2.01600 0.00033 0.00000 0.00486 0.00488 2.02088 A11 1.68939 -0.00052 0.00000 -0.00018 -0.00026 1.68913 A12 1.79093 -0.00072 0.00000 -0.00787 -0.00775 1.78318 A13 2.05892 0.00020 0.00000 0.00190 0.00193 2.06085 A14 2.11784 -0.00005 0.00000 -0.00349 -0.00355 2.11429 A15 2.09903 -0.00026 0.00000 -0.00008 -0.00014 2.09889 A16 2.05420 -0.00002 0.00000 0.00324 0.00319 2.05739 A17 2.12173 0.00005 0.00000 -0.00450 -0.00454 2.11719 A18 2.09949 -0.00015 0.00000 -0.00075 -0.00080 2.09870 A19 1.97107 0.00006 0.00000 -0.00235 -0.00265 1.96842 A20 1.85509 -0.00024 0.00000 0.00070 0.00075 1.85584 A21 1.97483 0.00048 0.00000 0.00333 0.00329 1.97811 A22 1.83383 -0.00023 0.00000 -0.00119 -0.00118 1.83265 A23 1.91446 0.00010 0.00000 0.00221 0.00249 1.91695 A24 1.90734 -0.00025 0.00000 -0.00324 -0.00323 1.90411 A25 1.61514 0.00016 0.00000 -0.00301 -0.00406 1.61108 A26 1.98091 0.00060 0.00000 0.00124 0.00099 1.98190 A27 1.85402 -0.00024 0.00000 0.00381 0.00388 1.85789 A28 1.93102 0.00000 0.00000 -0.00196 -0.00188 1.92914 A29 1.89700 -0.00027 0.00000 -0.00111 -0.00107 1.89592 A30 1.92897 -0.00012 0.00000 -0.00017 -0.00007 1.92889 A31 1.86658 -0.00001 0.00000 -0.00183 -0.00186 1.86471 A32 1.90571 -0.00028 0.00000 0.00031 0.00038 1.90609 A33 2.34357 0.00061 0.00000 0.00191 0.00187 2.34544 A34 2.03390 -0.00034 0.00000 -0.00221 -0.00225 2.03165 A35 1.58969 0.00394 0.00000 0.06036 0.06000 1.64970 A36 1.84473 -0.00074 0.00000 0.00295 0.00276 1.84749 A37 1.84963 -0.00388 0.00000 -0.07597 -0.07638 1.77325 A38 1.86163 0.00008 0.00000 -0.00122 -0.00131 1.86032 A39 1.96905 0.00040 0.00000 0.02395 0.02529 1.99434 A40 2.23402 0.00088 0.00000 0.00288 0.00058 2.23460 A41 1.87526 0.00093 0.00000 0.00638 0.00640 1.88166 A42 1.48906 0.00322 0.00000 0.05642 0.05601 1.54507 A43 1.78605 -0.00512 0.00000 -0.07889 -0.07998 1.70607 A44 1.87135 0.00040 0.00000 0.00132 0.00114 1.87248 A45 2.24485 -0.00011 0.00000 -0.00492 -0.00729 2.23757 A46 2.02787 0.00112 0.00000 0.02798 0.02939 2.05726 A47 1.90610 -0.00027 0.00000 -0.00094 -0.00083 1.90527 A48 2.34623 0.00042 0.00000 0.00219 0.00212 2.34835 A49 2.03067 -0.00017 0.00000 -0.00111 -0.00118 2.02949 A50 1.87682 0.00007 0.00000 0.00153 0.00152 1.87833 A51 1.36329 0.00409 0.00000 0.08627 0.08725 1.45053 D1 -2.94519 0.00107 0.00000 0.01435 0.01434 -2.93085 D2 0.06312 0.00012 0.00000 -0.00284 -0.00285 0.06026 D3 0.64619 -0.00226 0.00000 -0.01947 -0.01944 0.62676 D4 -2.62869 -0.00321 0.00000 -0.03666 -0.03663 -2.66532 D5 -1.14157 -0.00074 0.00000 -0.00211 -0.00211 -1.14369 D6 1.86673 -0.00169 0.00000 -0.01930 -0.01931 1.84742 D7 -0.61308 0.00227 0.00000 0.02931 0.02934 -0.58374 D8 1.47033 0.00213 0.00000 0.03117 0.03117 1.50150 D9 -2.79310 0.00198 0.00000 0.03015 0.03017 -2.76293 D10 2.95317 -0.00086 0.00000 -0.00093 -0.00093 2.95224 D11 -1.24661 -0.00101 0.00000 0.00094 0.00090 -1.24571 D12 0.77314 -0.00116 0.00000 -0.00008 -0.00009 0.77305 D13 1.16782 0.00060 0.00000 0.01250 0.01257 1.18039 D14 -3.03195 0.00046 0.00000 0.01437 0.01440 -3.01755 D15 -1.01220 0.00031 0.00000 0.01334 0.01341 -0.99880 D16 0.89147 0.00046 0.00000 0.00132 0.00135 0.89282 D17 -0.96898 -0.00094 0.00000 -0.01724 -0.01781 -0.98679 D18 -2.99021 -0.00267 0.00000 -0.05619 -0.05494 -3.04515 D19 3.03437 0.00029 0.00000 -0.00401 -0.00414 3.03023 D20 1.17392 -0.00111 0.00000 -0.02257 -0.02330 1.15062 D21 -0.84730 -0.00284 0.00000 -0.06152 -0.06043 -0.90773 D22 -1.20658 0.00022 0.00000 -0.00258 -0.00264 -1.20922 D23 -3.06703 -0.00119 0.00000 -0.02113 -0.02180 -3.08883 D24 1.19493 -0.00291 0.00000 -0.06008 -0.05893 1.13600 D25 2.96976 -0.00087 0.00000 -0.00849 -0.00847 2.96129 D26 -0.04174 0.00004 0.00000 0.00607 0.00607 -0.03567 D27 -0.65678 0.00203 0.00000 0.01993 0.01988 -0.63690 D28 2.61491 0.00294 0.00000 0.03450 0.03442 2.64933 D29 1.21123 0.00052 0.00000 0.00206 0.00214 1.21337 D30 -1.80027 0.00143 0.00000 0.01663 0.01668 -1.78359 D31 2.82208 -0.00093 0.00000 -0.00456 -0.00441 2.81767 D32 -1.45932 -0.00132 0.00000 -0.00678 -0.00675 -1.46606 D33 0.63403 -0.00151 0.00000 -0.00837 -0.00832 0.62572 D34 -0.78030 0.00183 0.00000 0.02151 0.02157 -0.75872 D35 1.22149 0.00144 0.00000 0.01929 0.01924 1.24073 D36 -2.96835 0.00125 0.00000 0.01770 0.01767 -2.95068 D37 1.03401 0.00094 0.00000 0.01869 0.01870 1.05271 D38 3.03579 0.00055 0.00000 0.01647 0.01636 3.05216 D39 -1.15404 0.00036 0.00000 0.01487 0.01479 -1.13925 D40 0.72752 0.00100 0.00000 0.01592 0.01658 0.74410 D41 -1.15135 -0.00020 0.00000 -0.00129 -0.00125 -1.15260 D42 2.71954 0.00210 0.00000 0.04921 0.04773 2.76727 D43 -1.39478 0.00097 0.00000 0.01770 0.01853 -1.37625 D44 3.00953 -0.00023 0.00000 0.00049 0.00070 3.01023 D45 0.59723 0.00207 0.00000 0.05099 0.04968 0.64692 D46 2.82710 0.00097 0.00000 0.01463 0.01542 2.84252 D47 0.94822 -0.00023 0.00000 -0.00258 -0.00241 0.94582 D48 -1.46408 0.00207 0.00000 0.04792 0.04658 -1.41750 D49 0.00314 -0.00007 0.00000 -0.00491 -0.00494 -0.00181 D50 -3.00694 0.00086 0.00000 0.01236 0.01236 -2.99458 D51 3.01609 -0.00095 0.00000 -0.01958 -0.01961 2.99648 D52 0.00601 -0.00003 0.00000 -0.00231 -0.00231 0.00370 D53 -0.55090 -0.00104 0.00000 -0.00757 -0.00772 -0.55863 D54 -2.56545 -0.00064 0.00000 -0.00652 -0.00660 -2.57205 D55 1.66941 -0.00027 0.00000 -0.00317 -0.00340 1.66601 D56 -0.01445 -0.00055 0.00000 -0.01448 -0.01458 -0.02903 D57 -2.07313 -0.00043 0.00000 -0.01926 -0.01932 -2.09245 D58 2.16668 -0.00019 0.00000 -0.01629 -0.01638 2.15029 D59 -2.23265 -0.00108 0.00000 -0.01571 -0.01560 -2.24825 D60 1.99186 -0.00096 0.00000 -0.02048 -0.02034 1.97152 D61 -0.05152 -0.00072 0.00000 -0.01751 -0.01740 -0.06893 D62 2.04875 -0.00072 0.00000 -0.01370 -0.01376 2.03499 D63 -0.00993 -0.00060 0.00000 -0.01848 -0.01850 -0.02843 D64 -2.05331 -0.00036 0.00000 -0.01551 -0.01557 -2.06887 D65 -0.40123 -0.00022 0.00000 0.00518 0.00456 -0.39668 D66 -1.93717 -0.00032 0.00000 -0.01308 -0.01323 -1.95040 D67 -0.07414 0.00017 0.00000 0.00910 0.00919 -0.06495 D68 2.46360 0.00211 0.00000 0.03941 0.03858 2.50218 D69 1.20271 0.00047 0.00000 -0.01016 -0.01010 1.19261 D70 3.06574 0.00096 0.00000 0.01202 0.01232 3.07806 D71 -0.67971 0.00290 0.00000 0.04234 0.04171 -0.63800 D72 0.07333 -0.00009 0.00000 -0.01405 -0.01424 0.05909 D73 -3.06689 -0.00073 0.00000 -0.01639 -0.01674 -3.08364 D74 0.14073 -0.00001 0.00000 0.00189 0.00183 0.14256 D75 1.71933 0.00392 0.00000 0.06601 0.06577 1.78510 D76 -1.99766 0.00698 0.00000 0.12154 0.12148 -1.87618 D77 -1.53485 -0.00409 0.00000 -0.06451 -0.06430 -1.59916 D78 0.04374 -0.00016 0.00000 -0.00039 -0.00036 0.04338 D79 2.60994 0.00290 0.00000 0.05515 0.05535 2.66529 D80 2.33314 -0.00612 0.00000 -0.11050 -0.11055 2.22259 D81 -2.37145 -0.00218 0.00000 -0.04639 -0.04660 -2.41806 D82 0.19475 0.00088 0.00000 0.00915 0.00911 0.20385 D83 2.38686 0.00191 0.00000 0.03275 0.03317 2.42003 D84 -1.51666 0.00395 0.00000 0.07218 0.07273 -1.44393 D85 1.86396 0.00205 0.00000 0.01528 0.01563 1.87959 D86 -1.30014 0.00142 0.00000 0.02347 0.02380 -1.27634 D87 -0.00056 0.00012 0.00000 -0.00828 -0.00842 -0.00898 D88 3.11852 -0.00051 0.00000 -0.00009 -0.00025 3.11828 D89 -2.64856 -0.00207 0.00000 -0.04483 -0.04479 -2.69335 D90 0.47052 -0.00271 0.00000 -0.03663 -0.03661 0.43391 D91 -0.04613 -0.00002 0.00000 0.01390 0.01411 -0.03202 D92 3.11340 0.00048 0.00000 0.00733 0.00757 3.12096 Item Value Threshold Converged? Maximum Force 0.007004 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.221149 0.001800 NO RMS Displacement 0.035204 0.001200 NO Predicted change in Energy=-6.930080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314871 1.352014 0.072411 2 6 0 -1.360273 -1.352157 0.216937 3 6 0 -1.014510 -0.642138 1.359285 4 6 0 -0.992065 0.762358 1.284428 5 1 0 -1.126690 2.422997 -0.106298 6 1 0 -1.229739 -2.445003 0.173943 7 1 0 -0.635274 -1.155869 2.255740 8 1 0 -0.591983 1.355634 2.120307 9 6 0 -2.408315 -0.787761 -0.682551 10 1 0 -2.385079 -1.233982 -1.708153 11 1 0 -3.401103 -1.102687 -0.249517 12 6 0 -2.366237 0.730766 -0.778959 13 1 0 -3.352139 1.141784 -0.419418 14 1 0 -2.249555 1.053644 -1.846154 15 6 0 1.395186 -1.039397 0.339737 16 6 0 0.509865 -0.822596 -0.853895 17 6 0 0.452418 0.558814 -1.062669 18 6 0 1.342316 1.198337 -0.048028 19 8 0 1.912545 0.197889 0.762968 20 1 0 0.565536 -1.616677 -1.605585 21 1 0 0.278667 1.093001 -1.997397 22 8 0 1.738810 -2.019511 0.981166 23 8 0 1.669663 2.348147 0.201151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.708411 0.000000 3 C 2.392259 1.388753 0.000000 4 C 1.385959 2.397141 1.406669 0.000000 5 H 1.101978 3.796160 3.399349 2.170246 0.000000 6 H 3.799328 1.101454 2.168336 3.402474 4.877149 7 H 3.393856 2.172756 1.100623 2.179528 4.316133 8 H 2.171742 3.397826 2.179169 1.100335 2.526450 9 C 2.518774 1.491983 2.476488 2.877088 3.504797 10 H 3.317096 2.184070 3.411438 3.857641 4.186046 11 H 3.237524 2.108270 2.914820 3.410988 4.198085 12 C 1.488674 2.518401 2.878215 2.479297 2.202861 13 H 2.106313 3.254569 3.436666 2.935474 2.586924 14 H 2.154889 3.291663 3.830907 3.386247 2.482549 15 C 3.624185 2.775871 2.646493 3.136516 4.306621 16 C 2.986073 2.219129 2.693408 3.056190 3.710942 17 C 2.245190 2.928319 3.075715 2.763480 2.623625 18 C 2.664351 3.725482 3.304922 2.723023 2.756662 19 O 3.496440 3.662258 3.103045 3.004548 3.865707 20 H 3.894191 2.664639 3.498103 4.054393 4.629305 21 H 2.624986 3.683504 3.993786 3.534750 2.705582 22 O 4.638748 3.260939 3.101758 3.910044 5.397180 23 O 3.149015 4.782573 4.181849 3.282226 2.814200 6 7 8 9 10 6 H 0.000000 7 H 2.519749 0.000000 8 H 4.317396 2.515525 0.000000 9 C 2.206598 3.451483 3.968529 0.000000 10 H 2.518663 4.333631 4.957662 1.118710 0.000000 11 H 2.587654 3.732151 4.421602 1.127974 1.782460 12 C 3.505019 3.970519 3.456036 1.522166 2.173475 13 H 4.209715 4.451633 3.756914 2.164067 2.870593 14 H 4.166695 4.930860 4.309473 2.184021 2.295788 15 C 2.982189 2.794173 3.585449 3.946520 4.303733 16 C 2.591308 3.330502 3.847679 2.923414 3.046259 17 C 3.658111 3.890379 3.443404 3.184580 3.417917 18 C 4.465273 3.841939 2.909971 4.291205 4.750333 19 O 4.147985 3.248448 3.074964 4.661638 5.160064 20 H 2.660048 4.069904 4.904769 3.222249 2.977096 21 H 4.416727 4.897130 4.216930 3.533548 3.548811 22 O 3.105630 2.829610 4.256976 4.635063 4.985574 23 O 5.601924 4.670353 3.127824 5.219651 5.737423 11 12 13 14 15 11 H 0.000000 12 C 2.170900 0.000000 13 H 2.251425 1.127035 0.000000 14 H 2.919773 1.121057 1.805279 0.000000 15 C 4.832765 4.305028 5.279296 4.737413 0.000000 16 C 3.967291 3.269636 4.354611 3.481272 1.501850 17 C 4.274509 2.838111 3.902343 2.856460 2.325905 18 C 5.275921 3.808708 4.709463 4.019420 2.271698 19 O 5.563406 4.579244 5.477762 4.986273 1.406293 20 H 4.223427 3.845659 4.936018 3.887573 2.192225 21 H 4.627833 2.934506 3.959186 2.533048 3.354986 22 O 5.364127 5.245329 6.154120 5.774520 1.220710 23 O 6.150124 4.457020 5.201819 4.607327 3.401469 16 17 18 19 20 16 C 0.000000 17 C 1.398278 0.000000 18 C 2.329499 1.493454 0.000000 19 O 2.371317 2.365415 1.408464 0.000000 20 H 1.094852 2.245065 3.309634 3.273702 0.000000 21 H 2.242892 1.090533 2.223170 3.330225 2.752847 22 O 2.512043 3.532679 3.401616 2.234872 2.868820 23 O 3.537211 2.506120 1.221191 2.235674 4.494799 21 22 23 21 H 0.000000 22 O 4.548801 0.000000 23 O 2.888576 4.437300 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 -1.168613 -1.326227 -0.411780 2 6 0 -1.320637 1.362781 -0.126092 3 6 0 -0.727525 0.860107 -1.276819 4 6 0 -0.649641 -0.536499 -1.425625 5 1 0 -0.964825 -2.408534 -0.373908 6 1 0 -1.255547 2.435151 0.116776 7 1 0 -0.209853 1.523184 -1.986548 8 1 0 -0.067790 -0.974417 -2.250497 9 6 0 -2.491941 0.637485 0.446628 10 1 0 -2.687810 0.906149 1.514788 11 1 0 -3.397946 1.002910 -0.117237 12 6 0 -2.393237 -0.874787 0.304215 13 1 0 -3.270271 -1.237133 -0.303834 14 1 0 -2.467022 -1.369574 1.307465 15 6 0 1.419494 1.123509 0.247930 16 6 0 0.334006 0.694500 1.193034 17 6 0 0.306786 -0.703162 1.161708 18 6 0 1.405304 -1.148139 0.253050 19 8 0 2.069501 -0.016221 -0.258199 20 1 0 0.204977 1.352467 2.058559 21 1 0 -0.015767 -1.389192 1.945662 22 8 0 1.830121 2.203023 -0.147249 23 8 0 1.831362 -2.234105 -0.108141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585623 0.8977989 0.6742139 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 471.1711732069 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= 0.999998 0.000038 0.001495 0.001043 Ang= 0.21 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) = -0.411028205635E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=2.60D-01 Max=4.07D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.24D-02 Max=3.31D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.20D-03 Max=1.31D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.91D-03 Max=2.59D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.67D-04 Max=3.97D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.67D-05 Max=6.25D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.76D-06 Max=4.66D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=6.27D-07 Max=1.20D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-07 Max=2.09D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=2.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=2.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.45 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 -0.007840927 0.002947179 0.000807909 2 6 -0.007960426 -0.003609793 0.000606981 3 6 -0.001499537 0.000640351 -0.000029241 4 6 -0.000924086 -0.001040208 -0.000343042 5 1 0.001890017 -0.000108449 0.000376592 6 1 0.001962015 0.000128332 -0.000370111 7 1 0.001958274 0.000140015 -0.000620441 8 1 0.001943922 -0.000286607 -0.000595415 9 6 0.002819705 0.001010775 -0.001685627 10 1 0.004832108 -0.001523400 -0.000691504 11 1 0.000040021 0.000432733 0.000823139 12 6 0.002424804 -0.000818749 -0.001647509 13 1 -0.000366013 0.000500425 -0.001184903 14 1 0.000922919 -0.000465974 -0.000146255 15 6 -0.000990712 -0.000385267 -0.000367027 16 6 0.013713270 0.001942959 0.003169551 17 6 0.010956596 0.000206607 0.001999247 18 6 -0.000661590 0.000597448 -0.000769562 19 8 -0.000770748 0.000186532 0.000875842 20 1 -0.016021650 0.000935766 0.000070502 21 1 -0.009148830 -0.001068447 0.000905565 22 8 0.001855191 -0.000599863 -0.000787331 23 8 0.000865677 0.000237634 -0.000397361 ------------------------------------------------------------------- Cartesian Forces: Max 0.016021650 RMS 0.003607731 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006297142 RMS 0.001191505 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 --- -0.05075 0.00064 0.00193 0.00639 0.00889 Eigenvalues --- 0.01021 0.01146 0.01202 0.01324 0.01669 Eigenvalues --- 0.01742 0.02049 0.02341 0.02631 0.02751 Eigenvalues --- 0.02860 0.03182 0.03282 0.03519 0.03589 Eigenvalues --- 0.03834 0.03935 0.04042 0.04514 0.04860 Eigenvalues --- 0.05211 0.05765 0.06456 0.07781 0.07958 Eigenvalues --- 0.08456 0.08975 0.10982 0.11093 0.11555 Eigenvalues --- 0.12454 0.13912 0.15989 0.16698 0.25034 Eigenvalues --- 0.29831 0.30324 0.30890 0.31809 0.32582 Eigenvalues --- 0.34195 0.34806 0.35172 0.35213 0.36128 Eigenvalues --- 0.36201 0.37236 0.37784 0.38723 0.39677 Eigenvalues --- 0.40106 0.42071 0.49038 0.54403 0.61231 Eigenvalues --- 0.67486 1.17195 1.180621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 R21 D27 1 0.54850 0.54830 -0.16249 -0.12394 0.12329 D83 D28 D79 D33 R15 1 -0.12242 0.12024 0.11962 -0.11933 0.11855 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06185 -0.10852 0.00392 -0.05075 2 R2 -0.00431 -0.00136 -0.00071 0.00064 3 R3 0.03471 -0.00611 -0.00261 0.00193 4 R4 -0.45360 0.54850 -0.00864 0.00639 5 R5 0.05801 -0.11281 0.00080 0.00889 6 R6 -0.00406 -0.00135 0.00062 0.01021 7 R7 0.03588 -0.01468 0.00039 0.01146 8 R8 -0.46576 0.54830 -0.00211 0.01202 9 R9 -0.05143 0.11622 -0.00487 0.01324 10 R10 -0.00699 -0.00002 0.00427 0.01669 11 R11 -0.00685 -0.00019 0.00594 0.01742 12 R12 -0.01523 0.00120 0.00087 0.02049 13 R13 -0.01661 0.00111 0.00197 0.02341 14 R14 0.02849 0.00490 -0.00090 0.02631 15 R15 -0.22544 0.11855 -0.00576 0.02751 16 R16 -0.01590 0.00065 -0.00008 0.02860 17 R17 -0.01196 -0.00051 0.00144 0.03182 18 R18 0.00890 0.00548 0.00151 0.03282 19 R19 0.00139 0.00430 0.00212 0.03519 20 R20 -0.01115 -0.00445 -0.00066 0.03589 21 R21 0.06737 -0.12394 -0.00015 0.03834 22 R22 0.00555 -0.00548 0.00074 0.03935 23 R23 0.00971 0.00943 -0.00066 0.04042 24 R24 0.00306 -0.00146 -0.00067 0.04514 25 R25 -0.00164 0.00246 -0.00039 0.04860 26 R26 -0.01139 -0.00498 -0.00142 0.05211 27 A1 -0.03548 0.01500 0.00031 0.05765 28 A2 -0.02168 0.03580 0.00014 0.06456 29 A3 0.02889 -0.04722 0.00025 0.07781 30 A4 -0.00599 -0.00412 0.00174 0.07958 31 A5 0.06034 -0.01923 -0.00016 0.08456 32 A6 0.06922 -0.04968 -0.00089 0.08975 33 A7 -0.02910 0.01221 -0.00045 0.10982 34 A8 -0.02607 0.04210 -0.00008 0.11093 35 A9 0.04728 -0.04331 0.00004 0.11555 36 A10 -0.00869 0.00318 -0.00012 0.12454 37 A11 0.05125 -0.03144 -0.00009 0.13912 38 A12 0.04512 -0.05538 0.00009 0.15989 39 A13 -0.01886 0.01564 0.00032 0.16698 40 A14 0.00238 0.02189 -0.00072 0.25034 41 A15 0.02054 -0.03675 0.00060 0.29831 42 A16 -0.01532 0.01284 0.00002 0.30324 43 A17 0.00196 0.02256 0.00012 0.30890 44 A18 0.01837 -0.03496 0.00006 0.31809 45 A19 -0.01002 -0.00896 -0.00001 0.32582 46 A20 0.00475 -0.01743 0.00014 0.34195 47 A21 -0.01520 0.01676 0.00015 0.34806 48 A22 0.01268 0.01199 0.00008 0.35172 49 A23 0.00033 0.00927 0.00009 0.35213 50 A24 0.01073 -0.01349 0.00007 0.36128 51 A25 -0.02172 0.07421 0.00004 0.36201 52 A26 -0.03516 0.01497 -0.00020 0.37236 53 A27 0.01617 -0.01301 0.00018 0.37784 54 A28 0.00031 0.00122 0.00001 0.38723 55 A29 0.01026 -0.01353 -0.00026 0.39677 56 A30 0.01214 0.00704 -0.00055 0.40106 57 A31 -0.00147 0.00135 -0.00031 0.42071 58 A32 -0.00211 -0.01529 -0.00019 0.49038 59 A33 -0.02314 0.00777 0.00018 0.54403 60 A34 0.02525 0.00753 0.00068 0.61231 61 A35 0.06952 -0.07026 0.00106 0.67486 62 A36 0.01886 -0.01951 -0.00003 1.17195 63 A37 0.05560 -0.05009 0.00082 1.18062 64 A38 -0.01029 0.02027 0.000001000.00000 65 A39 0.00204 0.03130 0.000001000.00000 66 A40 -0.07670 0.03589 0.000001000.00000 67 A41 0.01692 -0.01083 0.000001000.00000 68 A42 0.08675 -0.08716 0.000001000.00000 69 A43 0.07634 -0.04147 0.000001000.00000 70 A44 -0.00317 0.02017 0.000001000.00000 71 A45 -0.08508 0.03703 0.000001000.00000 72 A46 0.00414 0.00867 0.000001000.00000 73 A47 -0.00643 -0.01582 0.000001000.00000 74 A48 -0.02157 0.00598 0.000001000.00000 75 A49 0.02804 0.00962 0.000001000.00000 76 A50 0.02287 -0.01077 0.000001000.00000 77 A51 0.00748 0.03021 0.000001000.00000 78 D1 -0.05462 0.01143 0.000001000.00000 79 D2 -0.01529 0.01167 0.000001000.00000 80 D3 0.12015 -0.11591 0.000001000.00000 81 D4 0.15948 -0.11567 0.000001000.00000 82 D5 0.02716 -0.03806 0.000001000.00000 83 D6 0.06649 -0.03782 0.000001000.00000 84 D7 -0.12836 0.10748 0.000001000.00000 85 D8 -0.12544 0.09081 0.000001000.00000 86 D9 -0.11802 0.08577 0.000001000.00000 87 D10 0.04397 -0.01706 0.000001000.00000 88 D11 0.04688 -0.03373 0.000001000.00000 89 D12 0.05431 -0.03877 0.000001000.00000 90 D13 -0.05866 0.03121 0.000001000.00000 91 D14 -0.05574 0.01453 0.000001000.00000 92 D15 -0.04832 0.00950 0.000001000.00000 93 D16 0.03364 -0.00172 0.000001000.00000 94 D17 0.00716 0.00653 0.000001000.00000 95 D18 -0.01249 0.01180 0.000001000.00000 96 D19 0.01621 -0.00077 0.000001000.00000 97 D20 -0.01028 0.00749 0.000001000.00000 98 D21 -0.02993 0.01275 0.000001000.00000 99 D22 0.03636 -0.01905 0.000001000.00000 100 D23 0.00987 -0.01080 0.000001000.00000 101 D24 -0.00978 -0.00553 0.000001000.00000 102 D25 0.04065 -0.01824 0.000001000.00000 103 D26 0.00710 -0.02129 0.000001000.00000 104 D27 -0.11769 0.12329 0.000001000.00000 105 D28 -0.15124 0.12024 0.000001000.00000 106 D29 -0.04357 0.04319 0.000001000.00000 107 D30 -0.07712 0.04014 0.000001000.00000 108 D31 0.07344 -0.10027 0.000001000.00000 109 D32 0.08633 -0.10087 0.000001000.00000 110 D33 0.09386 -0.11933 0.000001000.00000 111 D34 -0.08234 0.03620 0.000001000.00000 112 D35 -0.06944 0.03560 0.000001000.00000 113 D36 -0.06192 0.01714 0.000001000.00000 114 D37 -0.00093 -0.02972 0.000001000.00000 115 D38 0.01197 -0.03032 0.000001000.00000 116 D39 0.01949 -0.04878 0.000001000.00000 117 D40 0.05094 -0.02149 0.000001000.00000 118 D41 0.03571 -0.01643 0.000001000.00000 119 D42 0.08203 -0.01715 0.000001000.00000 120 D43 0.06443 -0.02146 0.000001000.00000 121 D44 0.04920 -0.01640 0.000001000.00000 122 D45 0.09552 -0.01711 0.000001000.00000 123 D46 0.04644 -0.00120 0.000001000.00000 124 D47 0.03121 0.00386 0.000001000.00000 125 D48 0.07752 0.00315 0.000001000.00000 126 D49 0.01129 -0.00434 0.000001000.00000 127 D50 -0.02618 -0.00969 0.000001000.00000 128 D51 0.04300 0.00368 0.000001000.00000 129 D52 0.00554 -0.00167 0.000001000.00000 130 D53 0.03432 -0.04873 0.000001000.00000 131 D54 0.02612 -0.03061 0.000001000.00000 132 D55 0.00654 -0.02586 0.000001000.00000 133 D56 0.02402 0.00737 0.000001000.00000 134 D57 0.01851 0.02359 0.000001000.00000 135 D58 0.00733 0.02595 0.000001000.00000 136 D59 0.04902 -0.00125 0.000001000.00000 137 D60 0.04351 0.01497 0.000001000.00000 138 D61 0.03233 0.01733 0.000001000.00000 139 D62 0.02773 -0.01315 0.000001000.00000 140 D63 0.02222 0.00307 0.000001000.00000 141 D64 0.01104 0.00543 0.000001000.00000 142 D65 0.10039 -0.05063 0.000001000.00000 143 D66 -0.02870 0.02885 0.000001000.00000 144 D67 0.01298 -0.01198 0.000001000.00000 145 D68 -0.12501 0.11266 0.000001000.00000 146 D69 -0.02748 0.02027 0.000001000.00000 147 D70 0.01420 -0.02056 0.000001000.00000 148 D71 -0.12379 0.10408 0.000001000.00000 149 D72 -0.01090 0.03755 0.000001000.00000 150 D73 -0.01192 0.04440 0.000001000.00000 151 D74 -0.02898 -0.00231 0.000001000.00000 152 D75 0.07124 -0.09508 0.000001000.00000 153 D76 -0.09603 0.04255 0.000001000.00000 154 D77 -0.10840 0.07476 0.000001000.00000 155 D78 -0.00818 -0.01801 0.000001000.00000 156 D79 -0.17545 0.11962 0.000001000.00000 157 D80 0.01477 -0.06972 0.000001000.00000 158 D81 0.11499 -0.16249 0.000001000.00000 159 D82 -0.05228 -0.02486 0.000001000.00000 160 D83 0.10247 -0.12242 0.000001000.00000 161 D84 -0.03522 0.02786 0.000001000.00000 162 D85 0.04644 0.00538 0.000001000.00000 163 D86 0.05038 -0.01476 0.000001000.00000 164 D87 0.00123 0.04305 0.000001000.00000 165 D88 0.00517 0.02291 0.000001000.00000 166 D89 0.17909 -0.08739 0.000001000.00000 167 D90 0.18303 -0.10753 0.000001000.00000 168 D91 0.00641 -0.05024 0.000001000.00000 169 D92 0.00368 -0.03425 0.000001000.00000 RFO step: Lambda0=3.004276149D-04 Lambda=-9.87013404D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.02958754 RMS(Int)= 0.00379333 Iteration 2 RMS(Cart)= 0.00396228 RMS(Int)= 0.00030006 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00029998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61908 0.00035 0.00000 0.00413 0.00402 2.62310 R2 2.08244 0.00016 0.00000 0.00026 0.00026 2.08270 R3 2.81319 -0.00006 0.00000 -0.00038 -0.00037 2.81282 R4 4.24279 0.00084 0.00000 -0.04825 -0.04814 4.19465 R5 2.62436 0.00042 0.00000 0.00404 0.00393 2.62829 R6 2.08145 0.00012 0.00000 0.00022 0.00022 2.08167 R7 2.81944 -0.00029 0.00000 -0.00139 -0.00150 2.81794 R8 4.19355 0.00242 0.00000 -0.04465 -0.04438 4.14916 R9 2.65822 0.00086 0.00000 -0.00539 -0.00564 2.65258 R10 2.07988 0.00010 0.00000 0.00007 0.00007 2.07995 R11 2.07933 0.00010 0.00000 0.00030 0.00030 2.07963 R12 2.11406 0.00030 0.00000 0.00125 0.00085 2.11491 R13 2.13156 0.00016 0.00000 0.00037 0.00037 2.13193 R14 2.87648 -0.00017 0.00000 -0.00010 -0.00013 2.87635 R15 5.62590 -0.00630 0.00000 -0.25255 -0.25266 5.37324 R16 2.12979 0.00012 0.00000 -0.00005 -0.00005 2.12974 R17 2.11849 0.00010 0.00000 0.00073 0.00073 2.11922 R18 2.83808 -0.00021 0.00000 -0.00499 -0.00495 2.83313 R19 2.65751 0.00032 0.00000 0.00078 0.00073 2.65824 R20 2.30681 0.00059 0.00000 -0.00004 -0.00004 2.30677 R21 2.64236 -0.00010 0.00000 0.00573 0.00608 2.64844 R22 2.06897 -0.00015 0.00000 -0.00275 -0.00238 2.06659 R23 2.82222 -0.00032 0.00000 -0.00518 -0.00517 2.81705 R24 2.06081 0.00016 0.00000 0.00033 0.00033 2.06114 R25 2.66161 0.00024 0.00000 0.00087 0.00080 2.66241 R26 2.30772 0.00037 0.00000 -0.00019 -0.00019 2.30752 A1 2.11242 0.00009 0.00000 -0.00381 -0.00395 2.10847 A2 2.07953 0.00040 0.00000 0.00680 0.00679 2.08631 A3 1.67948 -0.00051 0.00000 0.00042 0.00049 1.67997 A4 2.01910 0.00021 0.00000 0.00424 0.00420 2.02330 A5 1.69809 -0.00055 0.00000 -0.00140 -0.00141 1.69668 A6 1.69044 -0.00071 0.00000 -0.01745 -0.01742 1.67302 A7 2.10583 0.00017 0.00000 -0.00056 -0.00065 2.10518 A8 2.06849 0.00031 0.00000 0.00402 0.00394 2.07243 A9 1.63595 -0.00065 0.00000 -0.00242 -0.00232 1.63363 A10 2.02088 0.00021 0.00000 0.00311 0.00311 2.02399 A11 1.68913 -0.00030 0.00000 0.00184 0.00179 1.69092 A12 1.78318 -0.00061 0.00000 -0.01461 -0.01454 1.76863 A13 2.06085 0.00007 0.00000 0.00055 0.00053 2.06138 A14 2.11429 -0.00002 0.00000 -0.00246 -0.00247 2.11182 A15 2.09889 -0.00014 0.00000 0.00045 0.00043 2.09932 A16 2.05739 -0.00001 0.00000 0.00259 0.00256 2.05994 A17 2.11719 0.00001 0.00000 -0.00372 -0.00374 2.11346 A18 2.09870 -0.00009 0.00000 -0.00048 -0.00050 2.09820 A19 1.96842 -0.00004 0.00000 -0.00566 -0.00601 1.96241 A20 1.85584 -0.00015 0.00000 0.00127 0.00130 1.85713 A21 1.97811 0.00034 0.00000 0.00262 0.00267 1.98078 A22 1.83265 -0.00010 0.00000 0.00221 0.00226 1.83491 A23 1.91695 0.00009 0.00000 0.00220 0.00245 1.91939 A24 1.90411 -0.00019 0.00000 -0.00271 -0.00271 1.90140 A25 1.61108 0.00013 0.00000 0.00636 0.00541 1.61650 A26 1.98190 0.00030 0.00000 -0.00029 -0.00053 1.98137 A27 1.85789 -0.00007 0.00000 0.00500 0.00509 1.86299 A28 1.92914 0.00000 0.00000 -0.00191 -0.00186 1.92728 A29 1.89592 -0.00014 0.00000 0.00028 0.00032 1.89625 A30 1.92889 -0.00007 0.00000 -0.00081 -0.00073 1.92817 A31 1.86471 -0.00004 0.00000 -0.00213 -0.00216 1.86255 A32 1.90609 -0.00020 0.00000 -0.00018 -0.00010 1.90599 A33 2.34544 0.00033 0.00000 0.00127 0.00123 2.34667 A34 2.03165 -0.00013 0.00000 -0.00109 -0.00114 2.03052 A35 1.64970 0.00264 0.00000 0.04629 0.04592 1.69562 A36 1.84749 -0.00032 0.00000 0.00661 0.00643 1.85393 A37 1.77325 -0.00291 0.00000 -0.06881 -0.06898 1.70427 A38 1.86032 0.00010 0.00000 -0.00034 -0.00051 1.85981 A39 1.99434 0.00050 0.00000 0.02478 0.02566 2.02000 A40 2.23460 0.00032 0.00000 -0.00232 -0.00385 2.23074 A41 1.88166 0.00045 0.00000 0.00041 0.00044 1.88210 A42 1.54507 0.00227 0.00000 0.04608 0.04578 1.59084 A43 1.70607 -0.00351 0.00000 -0.05872 -0.05941 1.64666 A44 1.87248 0.00022 0.00000 0.00087 0.00085 1.87334 A45 2.23757 -0.00024 0.00000 -0.00730 -0.00867 2.22890 A46 2.05726 0.00089 0.00000 0.02223 0.02305 2.08031 A47 1.90527 -0.00021 0.00000 -0.00115 -0.00112 1.90414 A48 2.34835 0.00024 0.00000 0.00192 0.00190 2.35025 A49 2.02949 -0.00004 0.00000 -0.00071 -0.00073 2.02876 A50 1.87833 0.00010 0.00000 0.00167 0.00165 1.87998 A51 1.45053 0.00319 0.00000 0.08165 0.08259 1.53312 D1 -2.93085 0.00064 0.00000 0.00647 0.00646 -2.92439 D2 0.06026 -0.00004 0.00000 -0.00570 -0.00571 0.05455 D3 0.62676 -0.00136 0.00000 -0.01445 -0.01443 0.61233 D4 -2.66532 -0.00205 0.00000 -0.02662 -0.02660 -2.69192 D5 -1.14369 -0.00032 0.00000 0.00414 0.00413 -1.13955 D6 1.84742 -0.00101 0.00000 -0.00803 -0.00804 1.83939 D7 -0.58374 0.00146 0.00000 0.02303 0.02306 -0.56068 D8 1.50150 0.00141 0.00000 0.02655 0.02656 1.52806 D9 -2.76293 0.00132 0.00000 0.02585 0.02589 -2.73704 D10 2.95224 -0.00041 0.00000 0.00513 0.00511 2.95735 D11 -1.24571 -0.00046 0.00000 0.00864 0.00861 -1.23710 D12 0.77305 -0.00055 0.00000 0.00794 0.00794 0.78099 D13 1.18039 0.00053 0.00000 0.01477 0.01479 1.19519 D14 -3.01755 0.00049 0.00000 0.01828 0.01829 -2.99926 D15 -0.99880 0.00040 0.00000 0.01759 0.01763 -0.98117 D16 0.89282 0.00022 0.00000 -0.00026 -0.00023 0.89258 D17 -0.98679 -0.00080 0.00000 -0.01637 -0.01663 -1.00342 D18 -3.04515 -0.00187 0.00000 -0.04277 -0.04206 -3.08720 D19 3.03023 0.00009 0.00000 -0.00438 -0.00449 3.02575 D20 1.15062 -0.00093 0.00000 -0.02049 -0.02088 1.12974 D21 -0.90773 -0.00200 0.00000 -0.04689 -0.04631 -0.95404 D22 -1.20922 0.00005 0.00000 -0.00388 -0.00392 -1.21314 D23 -3.08883 -0.00097 0.00000 -0.01999 -0.02032 -3.10915 D24 1.13600 -0.00204 0.00000 -0.04639 -0.04575 1.09026 D25 2.96129 -0.00050 0.00000 -0.00291 -0.00285 2.95844 D26 -0.03567 0.00014 0.00000 0.00851 0.00853 -0.02714 D27 -0.63690 0.00124 0.00000 0.01396 0.01395 -0.62295 D28 2.64933 0.00189 0.00000 0.02538 0.02533 2.67466 D29 1.21337 0.00022 0.00000 -0.00349 -0.00342 1.20995 D30 -1.78359 0.00087 0.00000 0.00792 0.00796 -1.77563 D31 2.81767 -0.00047 0.00000 -0.00369 -0.00356 2.81412 D32 -1.46606 -0.00070 0.00000 -0.00318 -0.00317 -1.46923 D33 0.62572 -0.00083 0.00000 -0.00415 -0.00409 0.62162 D34 -0.75872 0.00118 0.00000 0.01141 0.01149 -0.74723 D35 1.24073 0.00095 0.00000 0.01192 0.01188 1.25261 D36 -2.95068 0.00082 0.00000 0.01095 0.01095 -2.93973 D37 1.05271 0.00056 0.00000 0.00657 0.00660 1.05931 D38 3.05216 0.00034 0.00000 0.00708 0.00699 3.05915 D39 -1.13925 0.00021 0.00000 0.00611 0.00607 -1.13318 D40 0.74410 0.00082 0.00000 0.01984 0.02032 0.76442 D41 -1.15260 -0.00009 0.00000 0.00390 0.00392 -1.14868 D42 2.76727 0.00150 0.00000 0.04499 0.04417 2.81144 D43 -1.37625 0.00081 0.00000 0.02057 0.02113 -1.35512 D44 3.01023 -0.00010 0.00000 0.00463 0.00473 3.01496 D45 0.64692 0.00149 0.00000 0.04572 0.04498 0.69190 D46 2.84252 0.00083 0.00000 0.02039 0.02093 2.86345 D47 0.94582 -0.00008 0.00000 0.00445 0.00453 0.95035 D48 -1.41750 0.00151 0.00000 0.04554 0.04478 -1.37271 D49 -0.00181 -0.00008 0.00000 -0.00367 -0.00369 -0.00550 D50 -2.99458 0.00059 0.00000 0.00867 0.00866 -2.98591 D51 2.99648 -0.00071 0.00000 -0.01523 -0.01523 2.98124 D52 0.00370 -0.00004 0.00000 -0.00289 -0.00288 0.00083 D53 -0.55863 -0.00069 0.00000 -0.00508 -0.00526 -0.56388 D54 -2.57205 -0.00043 0.00000 -0.00510 -0.00515 -2.57720 D55 1.66601 -0.00020 0.00000 -0.00420 -0.00441 1.66160 D56 -0.02903 -0.00044 0.00000 -0.01281 -0.01288 -0.04191 D57 -2.09245 -0.00044 0.00000 -0.01909 -0.01916 -2.11160 D58 2.15029 -0.00026 0.00000 -0.01621 -0.01632 2.13397 D59 -2.24825 -0.00071 0.00000 -0.00907 -0.00890 -2.25715 D60 1.97152 -0.00071 0.00000 -0.01535 -0.01517 1.95635 D61 -0.06893 -0.00053 0.00000 -0.01248 -0.01234 -0.08127 D62 2.03499 -0.00054 0.00000 -0.01141 -0.01142 2.02357 D63 -0.02843 -0.00054 0.00000 -0.01769 -0.01770 -0.04612 D64 -2.06887 -0.00036 0.00000 -0.01482 -0.01486 -2.08374 D65 -0.39668 -0.00019 0.00000 0.00106 0.00037 -0.39631 D66 -1.95040 -0.00037 0.00000 -0.01148 -0.01159 -1.96199 D67 -0.06495 0.00021 0.00000 0.01115 0.01117 -0.05378 D68 2.50218 0.00149 0.00000 0.03770 0.03728 2.53946 D69 1.19261 0.00013 0.00000 -0.00926 -0.00925 1.18336 D70 3.07806 0.00071 0.00000 0.01337 0.01351 3.09157 D71 -0.63800 0.00199 0.00000 0.03992 0.03962 -0.59838 D72 0.05909 -0.00020 0.00000 -0.01464 -0.01474 0.04434 D73 -3.08364 -0.00060 0.00000 -0.01641 -0.01660 -3.10024 D74 0.14256 -0.00003 0.00000 -0.00126 -0.00132 0.14124 D75 1.78510 0.00271 0.00000 0.04998 0.04973 1.83483 D76 -1.87618 0.00483 0.00000 0.08995 0.08971 -1.78648 D77 -1.59916 -0.00284 0.00000 -0.05426 -0.05404 -1.65320 D78 0.04338 -0.00011 0.00000 -0.00302 -0.00298 0.04040 D79 2.66529 0.00201 0.00000 0.03696 0.03699 2.70228 D80 2.22259 -0.00443 0.00000 -0.09795 -0.09772 2.12487 D81 -2.41806 -0.00169 0.00000 -0.04671 -0.04666 -2.46471 D82 0.20385 0.00043 0.00000 -0.00674 -0.00669 0.19716 D83 2.42003 0.00136 0.00000 0.02589 0.02628 2.44631 D84 -1.44393 0.00291 0.00000 0.06356 0.06391 -1.38001 D85 1.87959 0.00122 0.00000 0.00936 0.00962 1.88921 D86 -1.27634 0.00092 0.00000 0.01459 0.01484 -1.26150 D87 -0.00898 0.00000 0.00000 -0.00585 -0.00595 -0.01493 D88 3.11828 -0.00030 0.00000 -0.00062 -0.00073 3.11755 D89 -2.69335 -0.00150 0.00000 -0.03161 -0.03163 -2.72498 D90 0.43391 -0.00181 0.00000 -0.02638 -0.02641 0.40749 D91 -0.03202 0.00013 0.00000 0.01280 0.01293 -0.01910 D92 3.12096 0.00036 0.00000 0.00862 0.00876 3.12972 Item Value Threshold Converged? Maximum Force 0.006297 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.192141 0.001800 NO RMS Displacement 0.031678 0.001200 NO Predicted change in Energy=-4.517173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323960 1.352560 0.081575 2 6 0 -1.366586 -1.354486 0.225233 3 6 0 -1.029979 -0.642009 1.371310 4 6 0 -1.011479 0.759593 1.297110 5 1 0 -1.129609 2.423681 -0.090432 6 1 0 -1.229443 -2.446673 0.183070 7 1 0 -0.644989 -1.155605 2.265433 8 1 0 -0.610961 1.353237 2.132728 9 6 0 -2.396513 -0.789830 -0.693491 10 1 0 -2.352711 -1.244343 -1.715264 11 1 0 -3.398567 -1.098040 -0.276766 12 6 0 -2.350238 0.728025 -0.797222 13 1 0 -3.348072 1.141763 -0.475819 14 1 0 -2.198009 1.043980 -1.862411 15 6 0 1.422309 -1.039129 0.328982 16 6 0 0.486978 -0.815960 -0.821253 17 6 0 0.431570 0.569076 -1.028109 18 6 0 1.366880 1.201317 -0.054608 19 8 0 1.957201 0.196299 0.736859 20 1 0 0.463859 -1.607892 -1.575082 21 1 0 0.187967 1.096481 -1.951225 22 8 0 1.796648 -2.022303 0.948108 23 8 0 1.714876 2.347865 0.180724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711190 0.000000 3 C 2.393354 1.390834 0.000000 4 C 1.388085 2.396737 1.403687 0.000000 5 H 1.102116 3.798730 3.397804 2.169889 0.000000 6 H 3.801763 1.101571 2.169910 3.401284 4.879049 7 H 3.394278 2.173171 1.100661 2.177141 4.312336 8 H 2.171542 3.397244 2.176314 1.100493 2.521366 9 C 2.518120 1.491187 2.480457 2.877764 3.506477 10 H 3.321274 2.179473 3.411651 3.858635 4.194098 11 H 3.230765 2.108723 2.921357 3.409703 4.193497 12 C 1.488481 2.519888 2.884893 2.485860 2.205615 13 H 2.110012 3.263283 3.459376 2.957871 2.591026 14 H 2.153664 3.286664 3.829335 3.386932 2.486959 15 C 3.650120 2.808585 2.694043 3.177420 4.321949 16 C 2.965987 2.195642 2.671844 3.035656 3.693607 17 C 2.219715 2.916217 3.059423 2.743234 2.599246 18 C 2.698526 3.752635 3.343056 2.771075 2.779913 19 O 3.540107 3.703276 3.166787 3.073149 3.895387 20 H 3.834722 2.579899 3.441760 4.003886 4.582239 21 H 2.546327 3.627787 3.942712 3.479059 2.638185 22 O 4.677475 3.312790 3.173977 3.968164 5.422944 23 O 3.199217 4.817135 4.229785 3.346930 2.858386 6 7 8 9 10 6 H 0.000000 7 H 2.518865 0.000000 8 H 4.315438 2.512579 0.000000 9 C 2.208063 3.457869 3.970950 0.000000 10 H 2.512170 4.332451 4.958645 1.119161 0.000000 11 H 2.595256 3.748103 4.425513 1.128169 1.784516 12 C 3.506545 3.979420 3.464186 1.522098 2.175555 13 H 4.218957 4.483193 3.786953 2.164231 2.867136 14 H 4.160141 4.928401 4.309931 2.183721 2.298262 15 C 3.005705 2.834984 3.620925 3.961187 4.297887 16 C 2.571768 3.305199 3.825819 2.886439 3.007757 17 C 3.649748 3.870520 3.419455 3.155416 3.393066 18 C 4.483883 3.871083 2.952859 4.305341 4.751251 19 O 4.176923 3.306899 3.143631 4.687556 5.163690 20 H 2.581071 4.022893 4.865325 3.102927 2.843394 21 H 4.372437 4.852412 4.169279 3.437965 3.462684 22 O 3.150016 2.906562 4.312097 4.668666 4.991588 23 O 5.626421 4.710550 3.195172 5.245274 5.748391 11 12 13 14 15 11 H 0.000000 12 C 2.168959 0.000000 13 H 2.249198 1.127011 0.000000 14 H 2.922989 1.121441 1.804119 0.000000 15 C 4.859140 4.315469 5.306649 4.716805 0.000000 16 C 3.933637 3.230211 4.319678 3.428199 1.499229 17 C 4.244260 2.795895 3.862472 2.799336 2.325851 18 C 5.295836 3.820005 4.734103 4.000167 2.273721 19 O 5.602410 4.603278 5.523623 4.973986 1.406682 20 H 4.106569 3.739079 4.826987 3.768359 2.206259 21 H 4.525811 2.812466 3.831768 2.388206 3.359132 22 O 5.417087 5.273248 6.205403 5.767010 1.220688 23 O 6.183111 4.483906 5.245872 4.602737 3.402838 16 17 18 19 20 16 C 0.000000 17 C 1.401494 0.000000 18 C 2.330531 1.490717 0.000000 19 O 2.369375 2.362546 1.408886 0.000000 20 H 1.093595 2.244864 3.319479 3.290934 0.000000 21 H 2.241355 1.090706 2.235616 3.341603 2.744309 22 O 2.510207 3.533288 3.403214 2.234412 2.883497 23 O 3.538571 2.504445 1.221088 2.235452 4.505099 21 22 23 21 H 0.000000 22 O 4.552011 0.000000 23 O 2.905619 4.437786 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 -1.185955 -1.326770 -0.419285 2 6 0 -1.337231 1.365108 -0.133878 3 6 0 -0.757789 0.859904 -1.292943 4 6 0 -0.682933 -0.533883 -1.441576 5 1 0 -0.973378 -2.407698 -0.386646 6 1 0 -1.265455 2.437434 0.107837 7 1 0 -0.239446 1.522403 -2.002780 8 1 0 -0.104539 -0.972413 -2.268763 9 6 0 -2.490421 0.635943 0.467879 10 1 0 -2.660479 0.914742 1.538333 11 1 0 -3.411619 0.990173 -0.078637 12 6 0 -2.387959 -0.876842 0.334590 13 1 0 -3.286438 -1.250144 -0.234211 14 1 0 -2.420943 -1.362790 1.344737 15 6 0 1.434514 1.124377 0.250343 16 6 0 0.313878 0.695119 1.149009 17 6 0 0.290688 -0.705824 1.117297 18 6 0 1.421445 -1.149306 0.253034 19 8 0 2.097438 -0.015529 -0.239455 20 1 0 0.111049 1.349908 2.001101 21 1 0 -0.093621 -1.384083 1.880128 22 8 0 1.867599 2.203829 -0.120197 23 8 0 1.864393 -2.233861 -0.091338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2621918 0.8867686 0.6665881 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 470.5362964914 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 -0.000080 -0.000564 -0.000224 Ang= -0.07 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) = -0.455950913513E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=2.60D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.22D-02 Max=2.90D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.10D-03 Max=1.15D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.91D-03 Max=2.73D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.69D-04 Max=4.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.59D-05 Max=6.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.48D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.83D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=6.70D-07 Max=1.27D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.29D-07 Max=2.10D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=2.35D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.17D-09 Max=3.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.58 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 -0.004641410 0.001716129 0.000176050 2 6 -0.004331861 -0.002204905 0.000000764 3 6 -0.001166779 0.000369977 0.000126903 4 6 -0.000649617 -0.000636298 -0.000167968 5 1 0.000996507 0.000011360 0.000556550 6 1 0.001183746 0.000068347 0.000022225 7 1 0.001215855 0.000096292 -0.000390771 8 1 0.001160830 -0.000171273 -0.000353499 9 6 0.001342835 0.000421983 -0.001006194 10 1 0.004478531 -0.001133793 -0.000528719 11 1 0.000064851 0.000304887 0.000610583 12 6 0.001266384 -0.000372331 -0.000836942 13 1 -0.000208969 0.000406035 -0.000982242 14 1 0.000697636 -0.000418472 -0.000080954 15 6 -0.000498004 -0.000431633 -0.000284435 16 6 0.009419567 0.001217683 0.001757333 17 6 0.006569738 0.000168028 0.000980510 18 6 -0.000293251 0.000477620 -0.000562471 19 8 -0.000648210 0.000115335 0.000701181 20 1 -0.012202976 0.001006586 0.000388784 21 1 -0.005491251 -0.000777249 0.000823381 22 8 0.001185176 -0.000367100 -0.000640801 23 8 0.000550671 0.000132792 -0.000309268 ------------------------------------------------------------------- Cartesian Forces: Max 0.012202976 RMS 0.002435062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005221067 RMS 0.000818678 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 --- -0.05480 0.00073 0.00201 0.00746 0.00860 Eigenvalues --- 0.00982 0.01122 0.01172 0.01325 0.01660 Eigenvalues --- 0.01782 0.02075 0.02353 0.02622 0.02755 Eigenvalues --- 0.02978 0.03236 0.03318 0.03490 0.03612 Eigenvalues --- 0.03825 0.03961 0.04062 0.04508 0.04898 Eigenvalues --- 0.05214 0.05774 0.06486 0.06733 0.07803 Eigenvalues --- 0.08442 0.08812 0.10992 0.11085 0.11525 Eigenvalues --- 0.12515 0.13955 0.16033 0.16686 0.24821 Eigenvalues --- 0.29889 0.30200 0.30945 0.31780 0.32812 Eigenvalues --- 0.34149 0.34842 0.35186 0.35264 0.36112 Eigenvalues --- 0.36193 0.37238 0.37777 0.38797 0.39790 Eigenvalues --- 0.39938 0.42184 0.49172 0.54072 0.60922 Eigenvalues --- 0.67315 1.17264 1.181391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 R21 D27 1 0.55160 0.54690 -0.15824 -0.13048 0.12426 D79 D28 R9 D33 R5 1 0.12036 0.12023 0.12010 -0.11952 -0.11839 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06198 -0.11420 0.00272 -0.05480 2 R2 -0.00446 -0.00171 -0.00076 0.00073 3 R3 0.03432 -0.00671 -0.00295 0.00201 4 R4 -0.44407 0.54690 -0.00636 0.00746 5 R5 0.05826 -0.11839 0.00045 0.00860 6 R6 -0.00419 -0.00172 0.00053 0.00982 7 R7 0.03756 -0.01491 -0.00059 0.01122 8 R8 -0.45568 0.55160 -0.00085 0.01172 9 R9 -0.04960 0.12010 0.00318 0.01325 10 R10 -0.00712 0.00014 0.00098 0.01660 11 R11 -0.00704 -0.00004 -0.00455 0.01782 12 R12 -0.01546 0.00112 0.00052 0.02075 13 R13 -0.01696 0.00117 0.00142 0.02353 14 R14 0.02708 0.00554 0.00061 0.02622 15 R15 -0.16477 0.10602 -0.00364 0.02755 16 R16 -0.01615 0.00072 -0.00108 0.02978 17 R17 -0.01233 -0.00059 -0.00082 0.03236 18 R18 0.01035 0.00692 0.00069 0.03318 19 R19 0.00082 0.00392 0.00102 0.03490 20 R20 -0.01132 -0.00435 0.00000 0.03612 21 R21 0.06797 -0.13048 0.00007 0.03825 22 R22 0.00682 -0.00504 0.00035 0.03961 23 R23 0.01137 0.01048 0.00021 0.04062 24 R24 0.00301 -0.00266 -0.00064 0.04508 25 R25 -0.00216 0.00203 -0.00021 0.04898 26 R26 -0.01153 -0.00484 -0.00087 0.05214 27 A1 -0.03347 0.01664 0.00013 0.05774 28 A2 -0.02211 0.03307 0.00005 0.06486 29 A3 0.02875 -0.04728 0.00072 0.06733 30 A4 -0.00662 -0.00477 -0.00004 0.07803 31 A5 0.06196 -0.02131 0.00003 0.08442 32 A6 0.07346 -0.04888 -0.00017 0.08812 33 A7 -0.02823 0.01307 -0.00022 0.10992 34 A8 -0.02667 0.03967 -0.00002 0.11085 35 A9 0.04819 -0.04507 0.00002 0.11525 36 A10 -0.00878 0.00316 -0.00006 0.12515 37 A11 0.05194 -0.03114 -0.00004 0.13955 38 A12 0.04858 -0.05484 -0.00002 0.16033 39 A13 -0.01900 0.01669 0.00016 0.16686 40 A14 0.00306 0.02191 -0.00039 0.24821 41 A15 0.02081 -0.03757 0.00038 0.29889 42 A16 -0.01606 0.01320 0.00009 0.30200 43 A17 0.00322 0.02285 0.00004 0.30945 44 A18 0.01880 -0.03542 0.00002 0.31780 45 A19 -0.00800 -0.00753 -0.00005 0.32812 46 A20 0.00477 -0.01818 0.00005 0.34149 47 A21 -0.01591 0.01662 0.00014 0.34842 48 A22 0.01221 0.01105 -0.00001 0.35186 49 A23 -0.00125 0.00914 -0.00001 0.35264 50 A24 0.01147 -0.01301 0.00005 0.36112 51 A25 -0.02314 0.06992 0.00001 0.36193 52 A26 -0.03395 0.01567 -0.00005 0.37238 53 A27 0.01468 -0.01426 0.00014 0.37777 54 A28 0.00025 0.00143 -0.00001 0.38797 55 A29 0.01046 -0.01418 -0.00010 0.39790 56 A30 0.01149 0.00747 0.00036 0.39938 57 A31 -0.00070 0.00189 -0.00012 0.42184 58 A32 -0.00179 -0.01479 -0.00016 0.49172 59 A33 -0.02400 0.00733 0.00007 0.54072 60 A34 0.02579 0.00749 0.00050 0.60922 61 A35 0.05767 -0.05215 0.00078 0.67315 62 A36 0.01692 -0.01852 -0.00001 1.17264 63 A37 0.07190 -0.06247 0.00048 1.18139 64 A38 -0.01050 0.02088 0.000001000.00000 65 A39 -0.00230 0.02440 0.000001000.00000 66 A40 -0.07370 0.03603 0.000001000.00000 67 A41 0.01826 -0.01111 0.000001000.00000 68 A42 0.07464 -0.06858 0.000001000.00000 69 A43 0.08911 -0.05610 0.000001000.00000 70 A44 -0.00405 0.02053 0.000001000.00000 71 A45 -0.07901 0.03807 0.000001000.00000 72 A46 -0.00038 0.00368 0.000001000.00000 73 A47 -0.00573 -0.01490 0.000001000.00000 74 A48 -0.02270 0.00557 0.000001000.00000 75 A49 0.02844 0.00922 0.000001000.00000 76 A50 0.02263 -0.01245 0.000001000.00000 77 A51 -0.01080 0.04062 0.000001000.00000 78 D1 -0.05684 0.01264 0.000001000.00000 79 D2 -0.01366 0.01363 0.000001000.00000 80 D3 0.12525 -0.11689 0.000001000.00000 81 D4 0.16842 -0.11589 0.000001000.00000 82 D5 0.02697 -0.03866 0.000001000.00000 83 D6 0.07015 -0.03766 0.000001000.00000 84 D7 -0.13569 0.10963 0.000001000.00000 85 D8 -0.13300 0.09174 0.000001000.00000 86 D9 -0.12552 0.08677 0.000001000.00000 87 D10 0.04351 -0.01798 0.000001000.00000 88 D11 0.04620 -0.03586 0.000001000.00000 89 D12 0.05368 -0.04084 0.000001000.00000 90 D13 -0.06300 0.03222 0.000001000.00000 91 D14 -0.06031 0.01433 0.000001000.00000 92 D15 -0.05282 0.00936 0.000001000.00000 93 D16 0.03337 -0.00178 0.000001000.00000 94 D17 0.00945 0.00168 0.000001000.00000 95 D18 -0.00339 0.00843 0.000001000.00000 96 D19 0.01818 0.00055 0.000001000.00000 97 D20 -0.00575 0.00401 0.000001000.00000 98 D21 -0.01859 0.01076 0.000001000.00000 99 D22 0.03687 -0.01770 0.000001000.00000 100 D23 0.01294 -0.01424 0.000001000.00000 101 D24 0.00010 -0.00748 0.000001000.00000 102 D25 0.04213 -0.01925 0.000001000.00000 103 D26 0.00500 -0.02327 0.000001000.00000 104 D27 -0.12246 0.12426 0.000001000.00000 105 D28 -0.15959 0.12023 0.000001000.00000 106 D29 -0.04359 0.04271 0.000001000.00000 107 D30 -0.08072 0.03869 0.000001000.00000 108 D31 0.07513 -0.09968 0.000001000.00000 109 D32 0.08846 -0.10101 0.000001000.00000 110 D33 0.09651 -0.11952 0.000001000.00000 111 D34 -0.08653 0.03919 0.000001000.00000 112 D35 -0.07320 0.03786 0.000001000.00000 113 D36 -0.06515 0.01935 0.000001000.00000 114 D37 -0.00253 -0.02596 0.000001000.00000 115 D38 0.01080 -0.02729 0.000001000.00000 116 D39 0.01885 -0.04580 0.000001000.00000 117 D40 0.04847 -0.01650 0.000001000.00000 118 D41 0.03528 -0.01598 0.000001000.00000 119 D42 0.07368 -0.01576 0.000001000.00000 120 D43 0.06087 -0.01710 0.000001000.00000 121 D44 0.04769 -0.01658 0.000001000.00000 122 D45 0.08608 -0.01635 0.000001000.00000 123 D46 0.04298 0.00213 0.000001000.00000 124 D47 0.02979 0.00265 0.000001000.00000 125 D48 0.06819 0.00288 0.000001000.00000 126 D49 0.01240 -0.00532 0.000001000.00000 127 D50 -0.02890 -0.01190 0.000001000.00000 128 D51 0.04765 0.00415 0.000001000.00000 129 D52 0.00634 -0.00243 0.000001000.00000 130 D53 0.03643 -0.05102 0.000001000.00000 131 D54 0.02757 -0.03213 0.000001000.00000 132 D55 0.00806 -0.02742 0.000001000.00000 133 D56 0.02730 0.00569 0.000001000.00000 134 D57 0.02286 0.02349 0.000001000.00000 135 D58 0.01105 0.02531 0.000001000.00000 136 D59 0.05148 -0.00467 0.000001000.00000 137 D60 0.04704 0.01313 0.000001000.00000 138 D61 0.03522 0.01495 0.000001000.00000 139 D62 0.03115 -0.01561 0.000001000.00000 140 D63 0.02671 0.00219 0.000001000.00000 141 D64 0.01490 0.00401 0.000001000.00000 142 D65 0.10102 -0.05401 0.000001000.00000 143 D66 -0.02605 0.02258 0.000001000.00000 144 D67 0.01028 -0.01101 0.000001000.00000 145 D68 -0.13703 0.11488 0.000001000.00000 146 D69 -0.02544 0.01207 0.000001000.00000 147 D70 0.01088 -0.02152 0.000001000.00000 148 D71 -0.13643 0.10438 0.000001000.00000 149 D72 -0.00768 0.03591 0.000001000.00000 150 D73 -0.00827 0.04428 0.000001000.00000 151 D74 -0.02899 -0.00225 0.000001000.00000 152 D75 0.05875 -0.07477 0.000001000.00000 153 D76 -0.12225 0.06347 0.000001000.00000 154 D77 -0.09519 0.05463 0.000001000.00000 155 D78 -0.00745 -0.01789 0.000001000.00000 156 D79 -0.18845 0.12036 0.000001000.00000 157 D80 0.04159 -0.08572 0.000001000.00000 158 D81 0.12934 -0.15824 0.000001000.00000 159 D82 -0.05167 -0.01999 0.000001000.00000 160 D83 0.09462 -0.11090 0.000001000.00000 161 D84 -0.05814 0.03962 0.000001000.00000 162 D85 0.04652 0.00949 0.000001000.00000 163 D86 0.04856 -0.00729 0.000001000.00000 164 D87 0.00259 0.04169 0.000001000.00000 165 D88 0.00464 0.02491 0.000001000.00000 166 D89 0.19083 -0.09328 0.000001000.00000 167 D90 0.19288 -0.11006 0.000001000.00000 168 D91 0.00358 -0.04846 0.000001000.00000 169 D92 0.00222 -0.03516 0.000001000.00000 RFO step: Lambda0=1.345267610D-04 Lambda=-6.21385407D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.02548485 RMS(Int)= 0.00477694 Iteration 2 RMS(Cart)= 0.00496017 RMS(Int)= 0.00019053 Iteration 3 RMS(Cart)= 0.00001196 RMS(Int)= 0.00019024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62310 0.00028 0.00000 0.00300 0.00295 2.62605 R2 2.08270 0.00010 0.00000 0.00016 0.00016 2.08286 R3 2.81282 0.00009 0.00000 0.00046 0.00047 2.81329 R4 4.19465 0.00073 0.00000 -0.03028 -0.03019 4.16447 R5 2.62829 0.00029 0.00000 0.00287 0.00280 2.63110 R6 2.08167 0.00008 0.00000 0.00040 0.00040 2.08207 R7 2.81794 -0.00008 0.00000 -0.00067 -0.00081 2.81713 R8 4.14916 0.00138 0.00000 -0.03697 -0.03681 4.11235 R9 2.65258 0.00057 0.00000 -0.00420 -0.00432 2.64826 R10 2.07995 0.00006 0.00000 -0.00006 -0.00006 2.07988 R11 2.07963 0.00006 0.00000 0.00019 0.00019 2.07982 R12 2.11491 0.00030 0.00000 0.00121 0.00085 2.11576 R13 2.13193 0.00008 0.00000 -0.00030 -0.00030 2.13163 R14 2.87635 -0.00007 0.00000 0.00030 0.00023 2.87658 R15 5.37324 -0.00522 0.00000 -0.26760 -0.26766 5.10557 R16 2.12974 0.00005 0.00000 -0.00040 -0.00040 2.12934 R17 2.11922 0.00005 0.00000 0.00067 0.00067 2.11988 R18 2.83313 -0.00015 0.00000 -0.00458 -0.00455 2.82859 R19 2.65824 0.00020 0.00000 0.00065 0.00062 2.65886 R20 2.30677 0.00033 0.00000 -0.00008 -0.00008 2.30669 R21 2.64844 -0.00004 0.00000 0.00442 0.00466 2.65310 R22 2.06659 -0.00007 0.00000 -0.00156 -0.00122 2.06538 R23 2.81705 -0.00017 0.00000 -0.00360 -0.00360 2.81345 R24 2.06114 0.00015 0.00000 0.00070 0.00070 2.06183 R25 2.66241 0.00018 0.00000 0.00087 0.00082 2.66323 R26 2.30752 0.00022 0.00000 -0.00027 -0.00027 2.30726 A1 2.10847 -0.00001 0.00000 -0.00489 -0.00496 2.10351 A2 2.08631 0.00023 0.00000 0.00486 0.00491 2.09122 A3 1.67997 -0.00015 0.00000 0.00472 0.00473 1.68469 A4 2.02330 0.00015 0.00000 0.00348 0.00346 2.02676 A5 1.69668 -0.00028 0.00000 0.00234 0.00237 1.69904 A6 1.67302 -0.00055 0.00000 -0.01649 -0.01647 1.65655 A7 2.10518 0.00008 0.00000 -0.00172 -0.00178 2.10340 A8 2.07243 0.00017 0.00000 0.00360 0.00361 2.07604 A9 1.63363 -0.00020 0.00000 0.00757 0.00764 1.64127 A10 2.02399 0.00012 0.00000 0.00155 0.00155 2.02554 A11 1.69092 -0.00015 0.00000 0.00380 0.00377 1.69469 A12 1.76863 -0.00051 0.00000 -0.01997 -0.01995 1.74869 A13 2.06138 0.00000 0.00000 -0.00017 -0.00023 2.06115 A14 2.11182 0.00001 0.00000 -0.00155 -0.00153 2.11028 A15 2.09932 -0.00006 0.00000 0.00065 0.00066 2.09999 A16 2.05994 0.00002 0.00000 0.00217 0.00214 2.06208 A17 2.11346 -0.00002 0.00000 -0.00288 -0.00287 2.11058 A18 2.09820 -0.00006 0.00000 -0.00023 -0.00022 2.09798 A19 1.96241 -0.00011 0.00000 -0.00844 -0.00874 1.95366 A20 1.85713 -0.00009 0.00000 0.00206 0.00207 1.85921 A21 1.98078 0.00024 0.00000 0.00196 0.00202 1.98280 A22 1.83491 0.00001 0.00000 0.00511 0.00517 1.84008 A23 1.91939 0.00006 0.00000 0.00141 0.00157 1.92096 A24 1.90140 -0.00013 0.00000 -0.00166 -0.00165 1.89975 A25 1.61650 0.00016 0.00000 0.01669 0.01589 1.63239 A26 1.98137 0.00012 0.00000 -0.00093 -0.00110 1.98027 A27 1.86299 0.00003 0.00000 0.00532 0.00540 1.86838 A28 1.92728 0.00002 0.00000 -0.00158 -0.00156 1.92572 A29 1.89625 -0.00006 0.00000 0.00161 0.00165 1.89790 A30 1.92817 -0.00006 0.00000 -0.00178 -0.00173 1.92644 A31 1.86255 -0.00006 0.00000 -0.00242 -0.00245 1.86010 A32 1.90599 -0.00014 0.00000 -0.00048 -0.00043 1.90556 A33 2.34667 0.00018 0.00000 0.00099 0.00097 2.34764 A34 2.03052 -0.00004 0.00000 -0.00052 -0.00054 2.02998 A35 1.69562 0.00168 0.00000 0.03184 0.03153 1.72715 A36 1.85393 -0.00008 0.00000 0.00845 0.00827 1.86220 A37 1.70427 -0.00204 0.00000 -0.05783 -0.05780 1.64647 A38 1.85981 0.00009 0.00000 0.00054 0.00040 1.86021 A39 2.02000 0.00045 0.00000 0.02367 0.02412 2.04412 A40 2.23074 0.00004 0.00000 -0.00570 -0.00661 2.22414 A41 1.88210 0.00017 0.00000 -0.00255 -0.00254 1.87956 A42 1.59084 0.00156 0.00000 0.03983 0.03966 1.63051 A43 1.64666 -0.00221 0.00000 -0.04024 -0.04065 1.60601 A44 1.87334 0.00012 0.00000 0.00018 0.00018 1.87352 A45 2.22890 -0.00023 0.00000 -0.00771 -0.00835 2.22054 A46 2.08031 0.00060 0.00000 0.01481 0.01528 2.09559 A47 1.90414 -0.00015 0.00000 -0.00102 -0.00101 1.90313 A48 2.35025 0.00015 0.00000 0.00153 0.00153 2.35179 A49 2.02876 0.00000 0.00000 -0.00050 -0.00051 2.02825 A50 1.87998 0.00008 0.00000 0.00151 0.00148 1.88147 A51 1.53312 0.00235 0.00000 0.07609 0.07695 1.61007 D1 -2.92439 0.00034 0.00000 0.00020 0.00021 -2.92418 D2 0.05455 -0.00010 0.00000 -0.00633 -0.00633 0.04822 D3 0.61233 -0.00077 0.00000 -0.01064 -0.01062 0.60171 D4 -2.69192 -0.00121 0.00000 -0.01717 -0.01715 -2.70907 D5 -1.13955 -0.00009 0.00000 0.00479 0.00479 -1.13477 D6 1.83939 -0.00053 0.00000 -0.00174 -0.00175 1.83764 D7 -0.56068 0.00087 0.00000 0.01466 0.01467 -0.54601 D8 1.52806 0.00089 0.00000 0.01969 0.01971 1.54777 D9 -2.73704 0.00084 0.00000 0.01897 0.01902 -2.71802 D10 2.95735 -0.00015 0.00000 0.00621 0.00619 2.96354 D11 -1.23710 -0.00013 0.00000 0.01124 0.01123 -1.22587 D12 0.78099 -0.00019 0.00000 0.01053 0.01054 0.79153 D13 1.19519 0.00041 0.00000 0.01137 0.01135 1.20653 D14 -2.99926 0.00043 0.00000 0.01640 0.01639 -2.98288 D15 -0.98117 0.00038 0.00000 0.01569 0.01569 -0.96548 D16 0.89258 0.00010 0.00000 0.00574 0.00573 0.89831 D17 -1.00342 -0.00059 0.00000 -0.00791 -0.00806 -1.01148 D18 -3.08720 -0.00120 0.00000 -0.02407 -0.02370 -3.11090 D19 3.02575 0.00000 0.00000 0.00223 0.00217 3.02791 D20 1.12974 -0.00069 0.00000 -0.01142 -0.01163 1.11812 D21 -0.95404 -0.00129 0.00000 -0.02758 -0.02726 -0.98130 D22 -1.21314 0.00000 0.00000 0.00300 0.00295 -1.21020 D23 -3.10915 -0.00069 0.00000 -0.01065 -0.01084 -3.11999 D24 1.09026 -0.00130 0.00000 -0.02681 -0.02648 1.06378 D25 2.95844 -0.00025 0.00000 0.00065 0.00069 2.95913 D26 -0.02714 0.00017 0.00000 0.00838 0.00840 -0.01874 D27 -0.62295 0.00071 0.00000 0.00982 0.00982 -0.61313 D28 2.67466 0.00113 0.00000 0.01755 0.01752 2.69218 D29 1.20995 0.00004 0.00000 -0.00816 -0.00810 1.20185 D30 -1.77563 0.00046 0.00000 -0.00043 -0.00040 -1.77603 D31 2.81412 -0.00024 0.00000 -0.00846 -0.00838 2.80574 D32 -1.46923 -0.00034 0.00000 -0.00546 -0.00547 -1.47469 D33 0.62162 -0.00042 0.00000 -0.00498 -0.00492 0.61670 D34 -0.74723 0.00067 0.00000 -0.00056 -0.00051 -0.74774 D35 1.25261 0.00057 0.00000 0.00244 0.00240 1.25501 D36 -2.93973 0.00048 0.00000 0.00292 0.00295 -2.93678 D37 1.05931 0.00025 0.00000 -0.00662 -0.00658 1.05273 D38 3.05915 0.00014 0.00000 -0.00362 -0.00366 3.05548 D39 -1.13318 0.00006 0.00000 -0.00314 -0.00312 -1.13631 D40 0.76442 0.00068 0.00000 0.02713 0.02743 0.79185 D41 -1.14868 0.00001 0.00000 0.01329 0.01332 -1.13536 D42 2.81144 0.00107 0.00000 0.04623 0.04589 2.85733 D43 -1.35512 0.00066 0.00000 0.02696 0.02725 -1.32787 D44 3.01496 -0.00001 0.00000 0.01312 0.01315 3.02811 D45 0.69190 0.00105 0.00000 0.04606 0.04571 0.73761 D46 2.86345 0.00071 0.00000 0.02912 0.02938 2.89283 D47 0.95035 0.00004 0.00000 0.01528 0.01528 0.96562 D48 -1.37271 0.00110 0.00000 0.04822 0.04784 -1.32487 D49 -0.00550 -0.00006 0.00000 -0.00136 -0.00137 -0.00687 D50 -2.98591 0.00037 0.00000 0.00537 0.00537 -2.98054 D51 2.98124 -0.00047 0.00000 -0.00923 -0.00924 2.97201 D52 0.00083 -0.00004 0.00000 -0.00250 -0.00249 -0.00166 D53 -0.56388 -0.00043 0.00000 -0.00310 -0.00329 -0.56718 D54 -2.57720 -0.00027 0.00000 -0.00436 -0.00443 -2.58163 D55 1.66160 -0.00015 0.00000 -0.00591 -0.00611 1.65550 D56 -0.04191 -0.00030 0.00000 -0.00619 -0.00623 -0.04814 D57 -2.11160 -0.00037 0.00000 -0.01339 -0.01346 -2.12506 D58 2.13397 -0.00023 0.00000 -0.01040 -0.01049 2.12348 D59 -2.25715 -0.00039 0.00000 0.00246 0.00263 -2.25451 D60 1.95635 -0.00046 0.00000 -0.00474 -0.00459 1.95176 D61 -0.08127 -0.00031 0.00000 -0.00175 -0.00163 -0.08289 D62 2.02357 -0.00036 0.00000 -0.00350 -0.00349 2.02008 D63 -0.04612 -0.00043 0.00000 -0.01070 -0.01071 -0.05683 D64 -2.08374 -0.00028 0.00000 -0.00771 -0.00774 -2.09148 D65 -0.39631 -0.00017 0.00000 0.00047 -0.00013 -0.39644 D66 -1.96199 -0.00033 0.00000 -0.00785 -0.00786 -1.96984 D67 -0.05378 0.00021 0.00000 0.01275 0.01273 -0.04105 D68 2.53946 0.00102 0.00000 0.03569 0.03557 2.57504 D69 1.18336 -0.00001 0.00000 -0.00613 -0.00611 1.17725 D70 3.09157 0.00052 0.00000 0.01447 0.01448 3.10605 D71 -0.59838 0.00133 0.00000 0.03741 0.03732 -0.56105 D72 0.04434 -0.00022 0.00000 -0.01459 -0.01463 0.02971 D73 -3.10024 -0.00048 0.00000 -0.01596 -0.01602 -3.11626 D74 0.14124 -0.00007 0.00000 -0.01039 -0.01049 0.13075 D75 1.83483 0.00176 0.00000 0.03293 0.03272 1.86755 D76 -1.78648 0.00304 0.00000 0.05374 0.05350 -1.73298 D77 -1.65320 -0.00193 0.00000 -0.04893 -0.04877 -1.70197 D78 0.04040 -0.00010 0.00000 -0.00561 -0.00557 0.03483 D79 2.70228 0.00118 0.00000 0.01520 0.01521 2.71749 D80 2.12487 -0.00304 0.00000 -0.08839 -0.08808 2.03679 D81 -2.46471 -0.00121 0.00000 -0.04507 -0.04488 -2.50959 D82 0.19716 0.00007 0.00000 -0.02426 -0.02410 0.17306 D83 2.44631 0.00091 0.00000 0.01707 0.01733 2.46363 D84 -1.38001 0.00199 0.00000 0.05148 0.05168 -1.32833 D85 1.88921 0.00069 0.00000 0.00769 0.00788 1.89708 D86 -1.26150 0.00052 0.00000 0.00973 0.00988 -1.25162 D87 -0.01493 -0.00003 0.00000 -0.00308 -0.00315 -0.01808 D88 3.11755 -0.00020 0.00000 -0.00104 -0.00114 3.11641 D89 -2.72498 -0.00092 0.00000 -0.01495 -0.01489 -2.73987 D90 0.40749 -0.00109 0.00000 -0.01291 -0.01288 0.39461 D91 -0.01910 0.00016 0.00000 0.01110 0.01116 -0.00793 D92 3.12972 0.00029 0.00000 0.00947 0.00956 3.13929 Item Value Threshold Converged? Maximum Force 0.005221 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.179995 0.001800 NO RMS Displacement 0.028703 0.001200 NO Predicted change in Energy=-2.795284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334260 1.354724 0.090454 2 6 0 -1.367593 -1.353683 0.238969 3 6 0 -1.045744 -0.636545 1.388176 4 6 0 -1.033125 0.762674 1.311073 5 1 0 -1.140343 2.427115 -0.074530 6 1 0 -1.224836 -2.445572 0.202538 7 1 0 -0.660861 -1.147153 2.284014 8 1 0 -0.639254 1.359785 2.147509 9 6 0 -2.380516 -0.794034 -0.700790 10 1 0 -2.307014 -1.255398 -1.718274 11 1 0 -3.390687 -1.101595 -0.304087 12 6 0 -2.336780 0.723548 -0.811144 13 1 0 -3.345209 1.136598 -0.524546 14 1 0 -2.154565 1.032803 -1.873961 15 6 0 1.441331 -1.044494 0.309185 16 6 0 0.464841 -0.808073 -0.800343 17 6 0 0.416012 0.580466 -1.002041 18 6 0 1.389291 1.200139 -0.061139 19 8 0 1.993081 0.186359 0.709497 20 1 0 0.368610 -1.592797 -1.554988 21 1 0 0.127291 1.105256 -1.914006 22 8 0 1.839219 -2.034256 0.902512 23 8 0 1.758281 2.341739 0.165371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712681 0.000000 3 C 2.394260 1.392318 0.000000 4 C 1.389646 2.395880 1.401399 0.000000 5 H 1.102201 3.800574 3.396244 2.168353 0.000000 6 H 3.803523 1.101784 2.170343 3.399771 4.881290 7 H 3.394784 2.173553 1.100627 2.175462 4.309063 8 H 2.171298 3.396456 2.174203 1.100592 2.515500 9 C 2.517515 1.490760 2.483988 2.878609 3.507996 10 H 3.321217 2.173240 3.409371 3.856468 4.198086 11 H 3.227702 2.109827 2.928956 3.412087 4.191485 12 C 1.488727 2.521300 2.890266 2.490954 2.208213 13 H 2.114171 3.270386 3.477080 2.975743 2.594106 14 H 2.153011 3.283156 3.828543 3.387482 2.492129 15 C 3.675324 2.826762 2.741566 3.223751 4.343311 16 C 2.950928 2.176161 2.664752 3.028073 3.683730 17 C 2.203740 2.909001 3.054665 2.735633 2.587011 18 C 2.732144 3.769944 3.376880 2.818234 2.811530 19 O 3.580432 3.726561 3.220595 3.138783 3.931161 20 H 3.780890 2.507959 3.402503 3.965780 4.541849 21 H 2.493236 3.593934 3.913348 3.444570 2.595743 22 O 4.713343 3.344714 3.242295 4.029901 5.453094 23 O 3.247095 4.840729 4.269425 3.405588 2.909787 6 7 8 9 10 6 H 0.000000 7 H 2.517240 0.000000 8 H 4.313533 2.510745 0.000000 9 C 2.208885 3.462796 3.972875 0.000000 10 H 2.505423 4.328954 4.956298 1.119613 0.000000 11 H 2.598817 3.761953 4.431603 1.128012 1.788275 12 C 3.508176 3.986004 3.469873 1.522218 2.177154 13 H 4.225704 4.506578 3.809447 2.165418 2.867835 14 H 4.156361 4.926673 4.309908 2.182823 2.298552 15 C 3.013775 2.886122 3.672714 3.960971 4.266751 16 C 2.557770 3.300824 3.822102 2.847133 2.953960 17 C 3.646958 3.865550 3.411830 3.130586 3.361288 18 C 4.493818 3.900339 3.003100 4.312461 4.736922 19 O 4.187966 3.361661 3.220869 4.698769 5.144274 20 H 2.520952 3.999543 4.841696 2.987535 2.701752 21 H 4.349298 4.828861 4.141048 3.371690 3.396592 22 O 3.169792 2.990970 4.383191 4.681334 4.966527 23 O 5.640809 4.744814 3.262097 5.264309 5.745794 11 12 13 14 15 11 H 0.000000 12 C 2.167712 0.000000 13 H 2.249484 1.126799 0.000000 14 H 2.923723 1.121793 1.802589 0.000000 15 C 4.871115 4.319171 5.325715 4.691669 0.000000 16 C 3.898400 3.192971 4.286524 3.376799 1.496824 17 C 4.219884 2.763110 3.831979 2.751857 2.326175 18 C 5.310856 3.830568 4.757549 3.984124 2.275572 19 O 5.627711 4.620457 5.560859 4.959203 1.407010 20 H 3.992285 3.638392 4.722696 3.655397 2.219574 21 H 4.454009 2.726472 3.740299 2.283357 3.360165 22 O 5.447720 5.289714 6.242524 5.750301 1.220647 23 O 6.211990 4.510172 5.289042 4.602451 3.404074 16 17 18 19 20 16 C 0.000000 17 C 1.403961 0.000000 18 C 2.331082 1.488812 0.000000 19 O 2.367283 2.360472 1.409323 0.000000 20 H 1.092951 2.243005 3.327742 3.306387 0.000000 21 H 2.239423 1.091075 2.243828 3.347882 2.732511 22 O 2.508417 3.534065 3.404757 2.234292 2.897738 23 O 3.539337 2.503322 1.220948 2.235367 4.513469 21 22 23 21 H 0.000000 22 O 4.551924 0.000000 23 O 2.917676 4.438385 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 -1.205428 -1.330286 -0.419043 2 6 0 -1.344206 1.365189 -0.147400 3 6 0 -0.788659 0.850285 -1.315642 4 6 0 -0.721553 -0.542405 -1.456456 5 1 0 -0.991715 -2.411191 -0.390431 6 1 0 -1.263741 2.439347 0.084204 7 1 0 -0.276185 1.506837 -2.035149 8 1 0 -0.156647 -0.988158 -2.289215 9 6 0 -2.479373 0.640716 0.492053 10 1 0 -2.610434 0.932444 1.565017 11 1 0 -3.416812 0.988463 -0.030145 12 6 0 -2.381803 -0.873524 0.370777 13 1 0 -3.301863 -1.254527 -0.156483 14 1 0 -2.376395 -1.347270 1.387613 15 6 0 1.444217 1.127081 0.250830 16 6 0 0.298900 0.694704 1.112097 17 6 0 0.282953 -0.708857 1.082629 18 6 0 1.437009 -1.148479 0.251094 19 8 0 2.117804 -0.011468 -0.228402 20 1 0 0.031896 1.344695 1.949213 21 1 0 -0.137177 -1.380112 1.833197 22 8 0 1.892310 2.207589 -0.098018 23 8 0 1.895727 -2.230755 -0.079012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625620 0.8777063 0.6610914 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 469.9656219166 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= 0.999998 0.001186 -0.001854 -0.000304 Ang= 0.25 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) = -0.483747311216E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=2.59D-01 Max=4.10D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.20D-02 Max=2.93D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.02D-03 Max=1.01D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.91D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.69D-04 Max=4.35D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.54D-05 Max=6.48D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.50D-05 Max=1.85D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.87D-06 Max=5.24D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=6.88D-07 Max=1.30D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.29D-07 Max=1.88D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=2.14D-08 Max=2.97D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.71D-09 Max=4.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.69 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 -0.002592711 0.000960024 -0.000119726 2 6 -0.002208700 -0.001254459 -0.000017937 3 6 -0.000819698 0.000258159 0.000082566 4 6 -0.000361806 -0.000305009 -0.000092721 5 1 0.000433892 0.000052704 0.000437758 6 1 0.000663924 0.000022990 0.000254262 7 1 0.000679515 0.000058388 -0.000210316 8 1 0.000644601 -0.000089163 -0.000189104 9 6 0.000414405 0.000079648 -0.000546242 10 1 0.003783630 -0.000766836 -0.000412603 11 1 0.000033242 0.000152804 0.000335837 12 6 0.000563411 -0.000177828 -0.000293029 13 1 -0.000091540 0.000288332 -0.000653481 14 1 0.000393272 -0.000304304 -0.000052863 15 6 -0.000217606 -0.000426230 -0.000232390 16 6 0.006111408 0.000714249 0.000605423 17 6 0.003514640 0.000075040 0.000728582 18 6 -0.000108920 0.000285319 -0.000353882 19 8 -0.000449630 0.000072253 0.000502471 20 1 -0.008654319 0.000907266 0.000403010 21 1 -0.002808174 -0.000457868 0.000498707 22 8 0.000752379 -0.000227776 -0.000476235 23 8 0.000324787 0.000082295 -0.000198086 ------------------------------------------------------------------- Cartesian Forces: Max 0.008654319 RMS 0.001574879 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003927999 RMS 0.000533949 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 --- -0.05796 0.00082 0.00209 0.00840 0.00858 Eigenvalues --- 0.00932 0.01100 0.01153 0.01332 0.01657 Eigenvalues --- 0.01823 0.02096 0.02359 0.02586 0.02703 Eigenvalues --- 0.03076 0.03257 0.03370 0.03483 0.03625 Eigenvalues --- 0.03815 0.03911 0.04111 0.04503 0.04932 Eigenvalues --- 0.05333 0.05778 0.05975 0.06503 0.07812 Eigenvalues --- 0.08437 0.08767 0.11001 0.11086 0.11515 Eigenvalues --- 0.12548 0.14010 0.16061 0.16666 0.24611 Eigenvalues --- 0.29889 0.30059 0.30985 0.31750 0.32952 Eigenvalues --- 0.34079 0.34823 0.35191 0.35323 0.36041 Eigenvalues --- 0.36190 0.37262 0.37733 0.38845 0.39777 Eigenvalues --- 0.39932 0.42281 0.49284 0.53842 0.60733 Eigenvalues --- 0.67217 1.17329 1.182061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 R21 D27 1 0.55429 0.54809 -0.15238 -0.13490 0.12343 R9 R5 D79 D28 D33 1 0.12248 -0.12189 0.12058 0.11915 -0.11836 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06207 -0.11787 0.00181 -0.05796 2 R2 -0.00455 -0.00189 -0.00062 0.00082 3 R3 0.03378 -0.00757 -0.00283 0.00209 4 R4 -0.43819 0.54809 0.00026 0.00840 5 R5 0.05872 -0.12189 -0.00381 0.00858 6 R6 -0.00435 -0.00211 0.00144 0.00932 7 R7 0.03860 -0.01493 -0.00057 0.01100 8 R8 -0.44711 0.55429 -0.00030 0.01153 9 R9 -0.04786 0.12248 0.00207 0.01332 10 R10 -0.00719 0.00026 -0.00022 0.01657 11 R11 -0.00717 0.00005 -0.00278 0.01823 12 R12 -0.01571 0.00114 0.00033 0.02096 13 R13 -0.01708 0.00128 0.00092 0.02359 14 R14 0.02574 0.00583 0.00096 0.02586 15 R15 -0.09718 0.09164 -0.00180 0.02703 16 R16 -0.01623 0.00083 -0.00087 0.03076 17 R17 -0.01265 -0.00067 -0.00038 0.03257 18 R18 0.01162 0.00805 0.00006 0.03370 19 R19 0.00017 0.00353 0.00040 0.03483 20 R20 -0.01144 -0.00423 0.00011 0.03625 21 R21 0.06847 -0.13490 0.00014 0.03815 22 R22 0.00767 -0.00470 0.00009 0.03911 23 R23 0.01272 0.01131 0.00018 0.04111 24 R24 0.00285 -0.00367 -0.00044 0.04503 25 R25 -0.00269 0.00169 -0.00002 0.04932 26 R26 -0.01160 -0.00470 -0.00048 0.05333 27 A1 -0.03166 0.01802 0.00004 0.05778 28 A2 -0.02257 0.03066 0.00016 0.05975 29 A3 0.02735 -0.04386 0.00002 0.06503 30 A4 -0.00751 -0.00515 -0.00001 0.07812 31 A5 0.06234 -0.02259 0.00003 0.08437 32 A6 0.07773 -0.05051 -0.00007 0.08767 33 A7 -0.02781 0.01432 -0.00012 0.11001 34 A8 -0.02737 0.03709 -0.00002 0.11086 35 A9 0.04649 -0.04304 0.00001 0.11515 36 A10 -0.00841 0.00308 -0.00004 0.12548 37 A11 0.05202 -0.03095 -0.00001 0.14010 38 A12 0.05337 -0.05640 -0.00006 0.16061 39 A13 -0.01883 0.01725 0.00008 0.16666 40 A14 0.00346 0.02192 -0.00020 0.24611 41 A15 0.02083 -0.03803 0.00025 0.29889 42 A16 -0.01684 0.01344 0.00013 0.30059 43 A17 0.00420 0.02300 0.00000 0.30985 44 A18 0.01915 -0.03570 0.00000 0.31750 45 A19 -0.00540 -0.00493 -0.00004 0.32952 46 A20 0.00462 -0.01932 0.00000 0.34079 47 A21 -0.01648 0.01653 0.00011 0.34823 48 A22 0.01106 0.00973 -0.00001 0.35191 49 A23 -0.00254 0.00855 -0.00006 0.35323 50 A24 0.01183 -0.01249 0.00005 0.36041 51 A25 -0.02744 0.06700 0.00000 0.36190 52 A26 -0.03259 0.01608 0.00004 0.37262 53 A27 0.01306 -0.01537 0.00006 0.37733 54 A28 0.00015 0.00188 0.00001 0.38845 55 A29 0.01018 -0.01472 -0.00008 0.39777 56 A30 0.01123 0.00793 -0.00017 0.39932 57 A31 0.00015 0.00227 0.00000 0.42281 58 A32 -0.00145 -0.01429 -0.00013 0.49284 59 A33 -0.02465 0.00684 0.00001 0.53842 60 A34 0.02610 0.00749 0.00033 0.60733 61 A35 0.04903 -0.03887 0.00054 0.67217 62 A36 0.01447 -0.01695 0.00000 1.17329 63 A37 0.08620 -0.07166 0.00029 1.18206 64 A38 -0.01064 0.02118 0.000001000.00000 65 A39 -0.00696 0.01841 0.000001000.00000 66 A40 -0.06938 0.03582 0.000001000.00000 67 A41 0.01984 -0.01246 0.000001000.00000 68 A42 0.06431 -0.05359 0.000001000.00000 69 A43 0.09833 -0.06640 0.000001000.00000 70 A44 -0.00504 0.02072 0.000001000.00000 71 A45 -0.07348 0.03848 0.000001000.00000 72 A46 -0.00468 0.00091 0.000001000.00000 73 A47 -0.00485 -0.01420 0.000001000.00000 74 A48 -0.02372 0.00521 0.000001000.00000 75 A49 0.02857 0.00891 0.000001000.00000 76 A50 0.02226 -0.01364 0.000001000.00000 77 A51 -0.02877 0.04801 0.000001000.00000 78 D1 -0.05708 0.01251 0.000001000.00000 79 D2 -0.01173 0.01393 0.000001000.00000 80 D3 0.12900 -0.11647 0.000001000.00000 81 D4 0.17436 -0.11505 0.000001000.00000 82 D5 0.02628 -0.03744 0.000001000.00000 83 D6 0.07163 -0.03602 0.000001000.00000 84 D7 -0.14056 0.10988 0.000001000.00000 85 D8 -0.13871 0.09083 0.000001000.00000 86 D9 -0.13117 0.08592 0.000001000.00000 87 D10 0.04260 -0.01813 0.000001000.00000 88 D11 0.04445 -0.03718 0.000001000.00000 89 D12 0.05199 -0.04209 0.000001000.00000 90 D13 -0.06643 0.03431 0.000001000.00000 91 D14 -0.06458 0.01526 0.000001000.00000 92 D15 -0.05704 0.01035 0.000001000.00000 93 D16 0.03129 -0.00241 0.000001000.00000 94 D17 0.01005 -0.00302 0.000001000.00000 95 D18 0.00106 0.00608 0.000001000.00000 96 D19 0.01820 0.00149 0.000001000.00000 97 D20 -0.00303 0.00088 0.000001000.00000 98 D21 -0.01203 0.00998 0.000001000.00000 99 D22 0.03538 -0.01700 0.000001000.00000 100 D23 0.01414 -0.01761 0.000001000.00000 101 D24 0.00515 -0.00851 0.000001000.00000 102 D25 0.04225 -0.01972 0.000001000.00000 103 D26 0.00266 -0.02400 0.000001000.00000 104 D27 -0.12587 0.12343 0.000001000.00000 105 D28 -0.16546 0.11915 0.000001000.00000 106 D29 -0.04230 0.04041 0.000001000.00000 107 D30 -0.08188 0.03614 0.000001000.00000 108 D31 0.07775 -0.09750 0.000001000.00000 109 D32 0.09087 -0.09962 0.000001000.00000 110 D33 0.09891 -0.11836 0.000001000.00000 111 D34 -0.08747 0.04165 0.000001000.00000 112 D35 -0.07436 0.03953 0.000001000.00000 113 D36 -0.06632 0.02079 0.000001000.00000 114 D37 -0.00099 -0.02379 0.000001000.00000 115 D38 0.01212 -0.02591 0.000001000.00000 116 D39 0.02016 -0.04465 0.000001000.00000 117 D40 0.04358 -0.01103 0.000001000.00000 118 D41 0.03246 -0.01446 0.000001000.00000 119 D42 0.06379 -0.01455 0.000001000.00000 120 D43 0.05489 -0.01258 0.000001000.00000 121 D44 0.04377 -0.01600 0.000001000.00000 122 D45 0.07510 -0.01610 0.000001000.00000 123 D46 0.03691 0.00598 0.000001000.00000 124 D47 0.02579 0.00256 0.000001000.00000 125 D48 0.05711 0.00246 0.000001000.00000 126 D49 0.01282 -0.00554 0.000001000.00000 127 D50 -0.03073 -0.01281 0.000001000.00000 128 D51 0.05050 0.00451 0.000001000.00000 129 D52 0.00696 -0.00276 0.000001000.00000 130 D53 0.03821 -0.05331 0.000001000.00000 131 D54 0.02903 -0.03355 0.000001000.00000 132 D55 0.01027 -0.02850 0.000001000.00000 133 D56 0.02884 0.00454 0.000001000.00000 134 D57 0.02593 0.02385 0.000001000.00000 135 D58 0.01344 0.02524 0.000001000.00000 136 D59 0.05092 -0.00864 0.000001000.00000 137 D60 0.04801 0.01066 0.000001000.00000 138 D61 0.03552 0.01206 0.000001000.00000 139 D62 0.03241 -0.01794 0.000001000.00000 140 D63 0.02950 0.00136 0.000001000.00000 141 D64 0.01701 0.00276 0.000001000.00000 142 D65 0.10148 -0.05743 0.000001000.00000 143 D66 -0.02411 0.01581 0.000001000.00000 144 D67 0.00702 -0.01122 0.000001000.00000 145 D68 -0.14833 0.11492 0.000001000.00000 146 D69 -0.02397 0.00584 0.000001000.00000 147 D70 0.00716 -0.02119 0.000001000.00000 148 D71 -0.14818 0.10495 0.000001000.00000 149 D72 -0.00427 0.03517 0.000001000.00000 150 D73 -0.00455 0.04311 0.000001000.00000 151 D74 -0.02697 -0.00186 0.000001000.00000 152 D75 0.05006 -0.05832 0.000001000.00000 153 D76 -0.13861 0.07896 0.000001000.00000 154 D77 -0.08306 0.03976 0.000001000.00000 155 D78 -0.00603 -0.01670 0.000001000.00000 156 D79 -0.19470 0.12058 0.000001000.00000 157 D80 0.06541 -0.09592 0.000001000.00000 158 D81 0.14243 -0.15238 0.000001000.00000 159 D82 -0.04623 -0.01510 0.000001000.00000 160 D83 0.08871 -0.10122 0.000001000.00000 161 D84 -0.07710 0.04821 0.000001000.00000 162 D85 0.04626 0.01122 0.000001000.00000 163 D86 0.04735 -0.00282 0.000001000.00000 164 D87 0.00335 0.03974 0.000001000.00000 165 D88 0.00444 0.02571 0.000001000.00000 166 D89 0.19748 -0.09708 0.000001000.00000 167 D90 0.19857 -0.11111 0.000001000.00000 168 D91 0.00097 -0.04680 0.000001000.00000 169 D92 0.00031 -0.03570 0.000001000.00000 RFO step: Lambda0=5.628966213D-05 Lambda=-3.67284936D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.02409636 RMS(Int)= 0.00538765 Iteration 2 RMS(Cart)= 0.00561141 RMS(Int)= 0.00012340 Iteration 3 RMS(Cart)= 0.00001526 RMS(Int)= 0.00012267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62605 0.00019 0.00000 0.00217 0.00216 2.62821 R2 2.08286 0.00006 0.00000 0.00005 0.00005 2.08291 R3 2.81329 0.00014 0.00000 0.00087 0.00087 2.81416 R4 4.16447 0.00063 0.00000 -0.02176 -0.02165 4.14282 R5 2.63110 0.00017 0.00000 0.00152 0.00149 2.63259 R6 2.08207 0.00005 0.00000 0.00048 0.00048 2.08255 R7 2.81713 0.00003 0.00000 -0.00031 -0.00039 2.81674 R8 4.11235 0.00083 0.00000 -0.02454 -0.02449 4.08786 R9 2.64826 0.00037 0.00000 -0.00315 -0.00319 2.64507 R10 2.07988 0.00004 0.00000 -0.00008 -0.00008 2.07980 R11 2.07982 0.00004 0.00000 0.00012 0.00012 2.07994 R12 2.11576 0.00031 0.00000 0.00136 0.00109 2.11685 R13 2.13163 0.00005 0.00000 -0.00080 -0.00080 2.13083 R14 2.87658 -0.00001 0.00000 0.00049 0.00038 2.87696 R15 5.10557 -0.00393 0.00000 -0.27669 -0.27676 4.82881 R16 2.12934 0.00002 0.00000 -0.00050 -0.00050 2.12884 R17 2.11988 0.00003 0.00000 0.00057 0.00057 2.12045 R18 2.82859 -0.00007 0.00000 -0.00434 -0.00434 2.82425 R19 2.65886 0.00012 0.00000 0.00078 0.00075 2.65961 R20 2.30669 0.00020 0.00000 -0.00007 -0.00007 2.30661 R21 2.65310 -0.00004 0.00000 0.00328 0.00346 2.65657 R22 2.06538 0.00000 0.00000 -0.00060 -0.00030 2.06508 R23 2.81345 -0.00007 0.00000 -0.00170 -0.00168 2.81177 R24 2.06183 0.00011 0.00000 0.00084 0.00084 2.06267 R25 2.66323 0.00012 0.00000 0.00047 0.00044 2.66368 R26 2.30726 0.00014 0.00000 -0.00027 -0.00027 2.30699 A1 2.10351 -0.00004 0.00000 -0.00441 -0.00443 2.09908 A2 2.09122 0.00012 0.00000 0.00274 0.00280 2.09402 A3 1.68469 -0.00001 0.00000 0.00391 0.00387 1.68857 A4 2.02676 0.00010 0.00000 0.00248 0.00244 2.02920 A5 1.69904 -0.00012 0.00000 0.00359 0.00365 1.70270 A6 1.65655 -0.00036 0.00000 -0.00982 -0.00981 1.64674 A7 2.10340 0.00004 0.00000 -0.00249 -0.00256 2.10085 A8 2.07604 0.00010 0.00000 0.00436 0.00439 2.08043 A9 1.64127 0.00002 0.00000 0.01320 0.01323 1.65449 A10 2.02554 0.00005 0.00000 0.00069 0.00070 2.02625 A11 1.69469 -0.00007 0.00000 0.00496 0.00495 1.69964 A12 1.74869 -0.00040 0.00000 -0.02497 -0.02498 1.72371 A13 2.06115 -0.00003 0.00000 -0.00008 -0.00014 2.06101 A14 2.11028 0.00002 0.00000 -0.00102 -0.00099 2.10929 A15 2.09999 -0.00002 0.00000 0.00046 0.00049 2.10048 A16 2.06208 0.00004 0.00000 0.00154 0.00148 2.06356 A17 2.11058 -0.00003 0.00000 -0.00197 -0.00195 2.10864 A18 2.09798 -0.00005 0.00000 0.00013 0.00015 2.09813 A19 1.95366 -0.00013 0.00000 -0.01003 -0.01015 1.94351 A20 1.85921 -0.00005 0.00000 0.00331 0.00330 1.86251 A21 1.98280 0.00016 0.00000 0.00110 0.00111 1.98391 A22 1.84008 0.00006 0.00000 0.00638 0.00645 1.84653 A23 1.92096 0.00003 0.00000 0.00031 0.00030 1.92126 A24 1.89975 -0.00008 0.00000 -0.00028 -0.00023 1.89952 A25 1.63239 0.00018 0.00000 0.02747 0.02685 1.65923 A26 1.98027 0.00003 0.00000 -0.00050 -0.00059 1.97968 A27 1.86838 0.00006 0.00000 0.00435 0.00440 1.87278 A28 1.92572 0.00003 0.00000 -0.00138 -0.00138 1.92433 A29 1.89790 0.00000 0.00000 0.00225 0.00229 1.90019 A30 1.92644 -0.00005 0.00000 -0.00245 -0.00245 1.92399 A31 1.86010 -0.00007 0.00000 -0.00209 -0.00210 1.85801 A32 1.90556 -0.00009 0.00000 -0.00068 -0.00067 1.90489 A33 2.34764 0.00010 0.00000 0.00103 0.00103 2.34866 A34 2.02998 -0.00001 0.00000 -0.00036 -0.00036 2.02961 A35 1.72715 0.00098 0.00000 0.01756 0.01742 1.74457 A36 1.86220 0.00002 0.00000 0.00807 0.00780 1.87000 A37 1.64647 -0.00131 0.00000 -0.04397 -0.04381 1.60266 A38 1.86021 0.00007 0.00000 0.00142 0.00136 1.86157 A39 2.04412 0.00033 0.00000 0.02123 0.02131 2.06543 A40 2.22414 -0.00006 0.00000 -0.00728 -0.00771 2.21643 A41 1.87956 0.00003 0.00000 -0.00234 -0.00243 1.87713 A42 1.63051 0.00102 0.00000 0.03689 0.03688 1.66739 A43 1.60601 -0.00127 0.00000 -0.02700 -0.02721 1.57880 A44 1.87352 0.00006 0.00000 -0.00074 -0.00080 1.87272 A45 2.22054 -0.00017 0.00000 -0.00673 -0.00694 2.21360 A46 2.09559 0.00034 0.00000 0.00775 0.00799 2.10357 A47 1.90313 -0.00009 0.00000 -0.00064 -0.00061 1.90252 A48 2.35179 0.00008 0.00000 0.00089 0.00088 2.35266 A49 2.02825 0.00001 0.00000 -0.00025 -0.00027 2.02798 A50 1.88147 0.00005 0.00000 0.00120 0.00118 1.88264 A51 1.61007 0.00163 0.00000 0.07035 0.07108 1.68115 D1 -2.92418 0.00015 0.00000 -0.00474 -0.00472 -2.92890 D2 0.04822 -0.00010 0.00000 -0.00679 -0.00678 0.04144 D3 0.60171 -0.00041 0.00000 -0.00768 -0.00766 0.59406 D4 -2.70907 -0.00066 0.00000 -0.00973 -0.00972 -2.71879 D5 -1.13477 -0.00001 0.00000 0.00090 0.00093 -1.13383 D6 1.83764 -0.00026 0.00000 -0.00115 -0.00113 1.83650 D7 -0.54601 0.00047 0.00000 0.00457 0.00454 -0.54147 D8 1.54777 0.00052 0.00000 0.01002 0.01003 1.55780 D9 -2.71802 0.00049 0.00000 0.00925 0.00928 -2.70874 D10 2.96354 -0.00004 0.00000 0.00323 0.00319 2.96673 D11 -1.22587 0.00001 0.00000 0.00868 0.00868 -1.21719 D12 0.79153 -0.00002 0.00000 0.00792 0.00793 0.79946 D13 1.20653 0.00026 0.00000 0.00379 0.00370 1.21024 D14 -2.98288 0.00031 0.00000 0.00924 0.00920 -2.97368 D15 -0.96548 0.00028 0.00000 0.00848 0.00845 -0.95703 D16 0.89831 0.00009 0.00000 0.01822 0.01817 0.91648 D17 -1.01148 -0.00035 0.00000 0.00616 0.00602 -1.00546 D18 -3.11090 -0.00066 0.00000 -0.00200 -0.00183 -3.11272 D19 3.02791 0.00002 0.00000 0.01532 0.01527 3.04318 D20 1.11812 -0.00042 0.00000 0.00326 0.00312 1.12123 D21 -0.98130 -0.00072 0.00000 -0.00490 -0.00472 -0.98602 D22 -1.21020 0.00004 0.00000 0.01657 0.01649 -1.19371 D23 -3.11999 -0.00041 0.00000 0.00452 0.00433 -3.11566 D24 1.06378 -0.00071 0.00000 -0.00364 -0.00351 1.06027 D25 2.95913 -0.00011 0.00000 0.00124 0.00121 2.96034 D26 -0.01874 0.00014 0.00000 0.00557 0.00557 -0.01318 D27 -0.61313 0.00038 0.00000 0.00811 0.00809 -0.60504 D28 2.69218 0.00063 0.00000 0.01245 0.01245 2.70462 D29 1.20185 -0.00005 0.00000 -0.01223 -0.01224 1.18961 D30 -1.77603 0.00020 0.00000 -0.00789 -0.00788 -1.78391 D31 2.80574 -0.00016 0.00000 -0.01765 -0.01768 2.78806 D32 -1.47469 -0.00018 0.00000 -0.01325 -0.01329 -1.48799 D33 0.61670 -0.00022 0.00000 -0.01071 -0.01068 0.60602 D34 -0.74774 0.00030 0.00000 -0.01190 -0.01193 -0.75967 D35 1.25501 0.00028 0.00000 -0.00750 -0.00754 1.24747 D36 -2.93678 0.00024 0.00000 -0.00496 -0.00493 -2.94171 D37 1.05273 0.00003 0.00000 -0.01957 -0.01954 1.03320 D38 3.05548 0.00001 0.00000 -0.01517 -0.01515 3.04033 D39 -1.13631 -0.00004 0.00000 -0.01263 -0.01254 -1.14885 D40 0.79185 0.00056 0.00000 0.03705 0.03719 0.82903 D41 -1.13536 0.00011 0.00000 0.02660 0.02666 -1.10870 D42 2.85733 0.00078 0.00000 0.05218 0.05208 2.90941 D43 -1.32787 0.00053 0.00000 0.03630 0.03637 -1.29150 D44 3.02811 0.00008 0.00000 0.02585 0.02585 3.05396 D45 0.73761 0.00075 0.00000 0.05143 0.05127 0.78888 D46 2.89283 0.00059 0.00000 0.04017 0.04018 2.93302 D47 0.96562 0.00014 0.00000 0.02972 0.02966 0.99529 D48 -1.32487 0.00081 0.00000 0.05530 0.05508 -1.26979 D49 -0.00687 -0.00002 0.00000 0.00114 0.00114 -0.00573 D50 -2.98054 0.00022 0.00000 0.00338 0.00341 -2.97714 D51 2.97201 -0.00027 0.00000 -0.00332 -0.00333 2.96867 D52 -0.00166 -0.00003 0.00000 -0.00108 -0.00107 -0.00273 D53 -0.56718 -0.00025 0.00000 -0.00294 -0.00311 -0.57029 D54 -2.58163 -0.00016 0.00000 -0.00557 -0.00566 -2.58729 D55 1.65550 -0.00012 0.00000 -0.00893 -0.00913 1.64637 D56 -0.04814 -0.00015 0.00000 0.00468 0.00467 -0.04348 D57 -2.12506 -0.00024 0.00000 -0.00203 -0.00208 -2.12714 D58 2.12348 -0.00013 0.00000 0.00056 0.00050 2.12398 D59 -2.25451 -0.00013 0.00000 0.01700 0.01713 -2.23738 D60 1.95176 -0.00022 0.00000 0.01029 0.01039 1.96214 D61 -0.08289 -0.00011 0.00000 0.01288 0.01297 -0.06992 D62 2.02008 -0.00017 0.00000 0.00934 0.00936 2.02945 D63 -0.05683 -0.00026 0.00000 0.00264 0.00262 -0.05421 D64 -2.09148 -0.00016 0.00000 0.00523 0.00520 -2.08628 D65 -0.39644 -0.00012 0.00000 0.00433 0.00398 -0.39246 D66 -1.96984 -0.00023 0.00000 -0.00191 -0.00175 -1.97160 D67 -0.04105 0.00018 0.00000 0.01382 0.01378 -0.02726 D68 2.57504 0.00066 0.00000 0.03385 0.03394 2.60898 D69 1.17725 -0.00003 0.00000 -0.00052 -0.00042 1.17684 D70 3.10605 0.00037 0.00000 0.01522 0.01512 3.12117 D71 -0.56105 0.00086 0.00000 0.03524 0.03528 -0.52577 D72 0.02971 -0.00019 0.00000 -0.01375 -0.01373 0.01598 D73 -3.11626 -0.00035 0.00000 -0.01485 -0.01478 -3.13105 D74 0.13075 -0.00014 0.00000 -0.02481 -0.02492 0.10583 D75 1.86755 0.00104 0.00000 0.01511 0.01498 1.88252 D76 -1.73298 0.00168 0.00000 0.01822 0.01806 -1.71492 D77 -1.70197 -0.00126 0.00000 -0.04806 -0.04801 -1.74998 D78 0.03483 -0.00009 0.00000 -0.00815 -0.00812 0.02671 D79 2.71749 0.00055 0.00000 -0.00504 -0.00503 2.71246 D80 2.03679 -0.00197 0.00000 -0.08273 -0.08249 1.95430 D81 -2.50959 -0.00080 0.00000 -0.04281 -0.04259 -2.55219 D82 0.17306 -0.00016 0.00000 -0.03970 -0.03951 0.13356 D83 2.46363 0.00055 0.00000 0.00612 0.00611 2.46975 D84 -1.32833 0.00123 0.00000 0.03695 0.03694 -1.29140 D85 1.89708 0.00039 0.00000 0.01052 0.01061 1.90770 D86 -1.25162 0.00028 0.00000 0.01018 0.01023 -1.24139 D87 -0.01808 -0.00002 0.00000 0.00010 0.00007 -0.01801 D88 3.11641 -0.00013 0.00000 -0.00024 -0.00032 3.11609 D89 -2.73987 -0.00046 0.00000 0.00158 0.00169 -2.73818 D90 0.39461 -0.00057 0.00000 0.00124 0.00131 0.39592 D91 -0.00793 0.00013 0.00000 0.00865 0.00865 0.00072 D92 3.13929 0.00022 0.00000 0.00891 0.00895 -3.13495 Item Value Threshold Converged? Maximum Force 0.003928 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.164634 0.001800 NO RMS Displacement 0.027714 0.001200 NO Predicted change in Energy=-1.690604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346173 1.358936 0.093947 2 6 0 -1.365349 -1.349538 0.258702 3 6 0 -1.059748 -0.623011 1.407404 4 6 0 -1.053842 0.774046 1.321441 5 1 0 -1.158435 2.432833 -0.068549 6 1 0 -1.216453 -2.441186 0.233821 7 1 0 -0.678158 -1.126299 2.308724 8 1 0 -0.669396 1.378761 2.156883 9 6 0 -2.362287 -0.801679 -0.704478 10 1 0 -2.250375 -1.268005 -1.716822 11 1 0 -3.379282 -1.115953 -0.332446 12 6 0 -2.329104 0.715877 -0.821477 13 1 0 -3.346333 1.123779 -0.560824 14 1 0 -2.127501 1.019009 -1.882875 15 6 0 1.453403 -1.057735 0.280575 16 6 0 0.444135 -0.798221 -0.790706 17 6 0 0.405751 0.594315 -0.979470 18 6 0 1.410303 1.193338 -0.059706 19 8 0 2.021762 0.164615 0.685073 20 1 0 0.281489 -1.569150 -1.547943 21 1 0 0.094948 1.123959 -1.881850 22 8 0 1.868208 -2.058907 0.842246 23 8 0 1.799609 2.327824 0.167777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713548 0.000000 3 C 2.394854 1.393108 0.000000 4 C 1.390789 2.395007 1.399712 0.000000 5 H 1.102228 3.802136 3.395050 2.166699 0.000000 6 H 3.804908 1.102037 2.169704 3.398099 4.883734 7 H 3.395273 2.173628 1.100585 2.174208 4.306915 8 H 2.171203 3.395740 2.172829 1.100655 2.510532 9 C 2.517584 1.490554 2.487685 2.880848 3.509379 10 H 3.316215 2.166243 3.405055 3.851325 4.195872 11 H 3.231164 2.111858 2.941141 3.422734 4.194721 12 C 1.489187 2.522211 2.893406 2.494348 2.210273 13 H 2.117702 3.273105 3.486212 2.986762 2.596700 14 H 2.152638 3.282871 3.829134 3.388273 2.495950 15 C 3.703074 2.833900 2.788307 3.274919 4.373517 16 C 2.939581 2.163201 2.669092 3.029376 3.678240 17 C 2.192284 2.906618 3.053971 2.730733 2.580040 18 C 2.765717 3.777810 3.398925 2.855763 2.852165 19 O 3.621992 3.734565 3.261568 3.199330 3.978243 20 H 3.730787 2.454439 3.380558 3.937898 4.503094 21 H 2.456790 3.582264 3.899285 3.420998 2.563627 22 O 4.751195 3.361491 3.309702 4.098003 5.492345 23 O 3.292437 4.852651 4.291856 3.447803 2.969327 6 7 8 9 10 6 H 0.000000 7 H 2.514739 0.000000 8 H 4.311547 2.509673 0.000000 9 C 2.209372 3.467140 3.975875 0.000000 10 H 2.500071 4.323999 4.950803 1.120189 0.000000 11 H 2.598987 3.777825 4.445653 1.127587 1.792776 12 C 3.509800 3.989661 3.473423 1.522421 2.177987 13 H 4.228100 4.518442 3.823210 2.167112 2.873689 14 H 4.157326 4.926708 4.309888 2.181433 2.296324 15 C 3.007366 2.943066 3.736752 3.949099 4.213285 16 C 2.550792 3.312649 3.829814 2.807749 2.887693 17 C 3.649368 3.866211 3.407052 3.112308 3.326699 18 C 4.493970 3.918143 3.045127 4.316047 4.712197 19 O 4.180893 3.404742 3.298895 4.699412 5.106139 20 H 2.485751 3.998864 4.829088 2.879236 2.555297 21 H 4.348114 4.818949 4.118314 3.336510 3.353992 22 O 3.167246 3.082903 4.470489 4.676545 4.912950 23 O 5.643089 4.759617 3.309569 5.279773 5.734463 11 12 13 14 15 11 H 0.000000 12 C 2.167400 0.000000 13 H 2.251587 1.126534 0.000000 14 H 2.920419 1.122096 1.801207 0.000000 15 C 4.871758 4.320599 5.338953 4.670787 0.000000 16 C 3.863867 3.159793 4.256122 3.332937 1.494528 17 C 4.203586 2.742111 3.812313 2.722843 2.326920 18 C 5.324222 3.845963 4.783465 3.983766 2.277055 19 O 5.643269 4.637200 5.593631 4.953861 1.407406 20 H 3.883821 3.544615 4.624647 3.551616 2.231234 21 H 4.414537 2.677116 3.686126 2.224926 3.358760 22 O 5.459415 5.299512 6.268137 5.732848 1.220608 23 O 6.239450 4.541285 5.334913 4.619563 3.405084 16 17 18 19 20 16 C 0.000000 17 C 1.405795 0.000000 18 C 2.331126 1.487924 0.000000 19 O 2.365140 2.359415 1.409557 0.000000 20 H 1.092792 2.240353 3.334728 3.319767 0.000000 21 H 2.237700 1.091518 2.248373 3.349933 2.720134 22 O 2.506760 3.535112 3.405920 2.234353 2.910419 23 O 3.539514 2.502813 1.220806 2.235268 4.520486 21 22 23 21 H 0.000000 22 O 4.549262 0.000000 23 O 2.925086 4.438809 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 -1.231018 -1.337253 -0.402654 2 6 0 -1.340472 1.364505 -0.174917 3 6 0 -0.814191 0.824097 -1.346129 4 6 0 -0.761823 -0.569716 -1.463332 5 1 0 -1.026615 -2.419778 -0.367092 6 1 0 -1.245739 2.442611 0.032927 7 1 0 -0.308508 1.463690 -2.085381 8 1 0 -0.216022 -1.035241 -2.298094 9 6 0 -2.460582 0.660379 0.511604 10 1 0 -2.541375 0.971614 1.584651 11 1 0 -3.413070 1.008317 0.018494 12 6 0 -2.381319 -0.856707 0.411939 13 1 0 -3.321258 -1.239365 -0.077108 14 1 0 -2.348441 -1.311827 1.437066 15 6 0 1.451662 1.130629 0.249680 16 6 0 0.288593 0.695108 1.081067 17 6 0 0.279823 -0.710454 1.057000 18 6 0 1.450222 -1.146425 0.248288 19 8 0 2.132922 -0.006710 -0.222691 20 1 0 -0.032878 1.340703 1.902077 21 1 0 -0.155180 -1.374972 1.805732 22 8 0 1.911053 2.212077 -0.080946 23 8 0 1.921490 -2.226707 -0.069933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614035 0.8701201 0.6569551 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 469.4581111513 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 0.003877 -0.002418 0.000597 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) = -0.500559034684E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=2.59D-01 Max=4.12D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.96D-03 Max=9.15D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.90D-03 Max=2.86D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.70D-04 Max=4.42D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.46D-05 Max=6.75D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.48D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.87D-06 Max=4.85D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=6.41D-07 Max=1.25D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.26D-07 Max=1.36D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=2.19D-08 Max=3.58D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.86D-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 100.78 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 -0.001294375 0.000481629 -0.000241929 2 6 -0.001072736 -0.000674318 0.000146747 3 6 -0.000503148 0.000228473 -0.000018224 4 6 -0.000156334 -0.000074843 -0.000034318 5 1 0.000120213 0.000052909 0.000219624 6 1 0.000352150 0.000005697 0.000330686 7 1 0.000325133 0.000029116 -0.000091470 8 1 0.000332708 -0.000042378 -0.000095422 9 6 -0.000055036 -0.000069490 -0.000244028 10 1 0.002832043 -0.000471195 -0.000308595 11 1 -0.000007483 0.000030572 0.000083981 12 6 0.000204929 -0.000090705 -0.000013733 13 1 -0.000021221 0.000167415 -0.000312836 14 1 0.000137787 -0.000169438 -0.000042187 15 6 -0.000081380 -0.000368320 -0.000167879 16 6 0.003622101 0.000365266 -0.000141311 17 6 0.001617221 0.000002760 0.000728350 18 6 -0.000021134 0.000114914 -0.000186793 19 8 -0.000258419 0.000048429 0.000311297 20 1 -0.005560975 0.000711031 0.000293473 21 1 -0.001129968 -0.000198279 0.000199541 22 8 0.000459180 -0.000137040 -0.000323226 23 8 0.000158745 0.000057794 -0.000091747 ------------------------------------------------------------------- Cartesian Forces: Max 0.005560975 RMS 0.000956683 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002626868 RMS 0.000323913 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 --- -0.06039 0.00091 0.00225 0.00828 0.00861 Eigenvalues --- 0.00970 0.01077 0.01144 0.01342 0.01659 Eigenvalues --- 0.01848 0.02113 0.02349 0.02521 0.02638 Eigenvalues --- 0.03161 0.03256 0.03419 0.03506 0.03627 Eigenvalues --- 0.03805 0.03865 0.04143 0.04502 0.04941 Eigenvalues --- 0.05297 0.05705 0.05799 0.06507 0.07821 Eigenvalues --- 0.08444 0.08738 0.11007 0.11094 0.11517 Eigenvalues --- 0.12557 0.14066 0.16064 0.16645 0.24424 Eigenvalues --- 0.29803 0.29924 0.31005 0.31722 0.32999 Eigenvalues --- 0.34016 0.34787 0.35192 0.35362 0.35946 Eigenvalues --- 0.36190 0.37295 0.37679 0.38875 0.39715 Eigenvalues --- 0.39987 0.42356 0.49374 0.53705 0.60621 Eigenvalues --- 0.67167 1.17385 1.182611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 R21 R9 1 0.55484 0.55213 -0.14565 -0.13785 0.12392 R5 D79 D27 R1 D28 1 -0.12375 0.12164 0.12158 -0.12030 0.11762 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06205 -0.12030 0.00110 -0.06039 2 R2 -0.00462 -0.00199 -0.00034 0.00091 3 R3 0.03343 -0.00866 -0.00231 0.00225 4 R4 -0.43420 0.55213 -0.00011 0.00828 5 R5 0.05961 -0.12375 -0.00070 0.00861 6 R6 -0.00452 -0.00237 -0.00208 0.00970 7 R7 0.03919 -0.01465 -0.00050 0.01077 8 R8 -0.44181 0.55484 -0.00005 0.01144 9 R9 -0.04637 0.12392 0.00128 0.01342 10 R10 -0.00724 0.00031 0.00003 0.01659 11 R11 -0.00727 0.00013 -0.00152 0.01848 12 R12 -0.01600 0.00126 0.00020 0.02113 13 R13 -0.01702 0.00139 0.00054 0.02349 14 R14 0.02457 0.00594 0.00076 0.02521 15 R15 -0.02522 0.07807 -0.00061 0.02638 16 R16 -0.01625 0.00095 -0.00049 0.03161 17 R17 -0.01291 -0.00073 0.00011 0.03256 18 R18 0.01270 0.00916 0.00007 0.03419 19 R19 -0.00062 0.00306 0.00015 0.03506 20 R20 -0.01153 -0.00414 0.00009 0.03627 21 R21 0.06907 -0.13785 -0.00009 0.03805 22 R22 0.00822 -0.00442 0.00002 0.03865 23 R23 0.01372 0.01163 0.00010 0.04143 24 R24 0.00264 -0.00459 -0.00026 0.04502 25 R25 -0.00306 0.00155 0.00002 0.04941 26 R26 -0.01164 -0.00454 0.00021 0.05297 27 A1 -0.03015 0.01872 -0.00006 0.05705 28 A2 -0.02302 0.02905 0.00001 0.05799 29 A3 0.02621 -0.03987 0.00000 0.06507 30 A4 -0.00868 -0.00485 0.00000 0.07821 31 A5 0.06218 -0.02333 0.00001 0.08444 32 A6 0.08043 -0.05301 -0.00004 0.08738 33 A7 -0.02765 0.01585 -0.00007 0.11007 34 A8 -0.02829 0.03441 -0.00003 0.11094 35 A9 0.04342 -0.03930 -0.00001 0.11517 36 A10 -0.00752 0.00247 -0.00002 0.12557 37 A11 0.05174 -0.03062 0.00001 0.14066 38 A12 0.05925 -0.05840 -0.00004 0.16064 39 A13 -0.01844 0.01708 0.00004 0.16645 40 A14 0.00362 0.02207 -0.00009 0.24424 41 A15 0.02065 -0.03800 0.00022 0.29803 42 A16 -0.01764 0.01398 -0.00005 0.29924 43 A17 0.00491 0.02293 -0.00001 0.31005 44 A18 0.01945 -0.03607 0.00000 0.31722 45 A19 -0.00260 -0.00181 0.00002 0.32999 46 A20 0.00423 -0.02077 0.00001 0.34016 47 A21 -0.01699 0.01684 0.00009 0.34787 48 A22 0.00960 0.00851 -0.00002 0.35192 49 A23 -0.00330 0.00759 -0.00006 0.35362 50 A24 0.01177 -0.01225 0.00004 0.35946 51 A25 -0.03500 0.06559 -0.00001 0.36190 52 A26 -0.03137 0.01589 0.00006 0.37295 53 A27 0.01160 -0.01604 -0.00002 0.37679 54 A28 0.00010 0.00255 0.00002 0.38875 55 A29 0.00969 -0.01493 -0.00008 0.39715 56 A30 0.01119 0.00830 -0.00005 0.39987 57 A31 0.00092 0.00239 0.00005 0.42356 58 A32 -0.00121 -0.01375 -0.00010 0.49374 59 A33 -0.02519 0.00627 0.00000 0.53705 60 A34 0.02641 0.00753 0.00020 0.60621 61 A35 0.04378 -0.03025 0.00033 0.67167 62 A36 0.01222 -0.01506 -0.00001 1.17385 63 A37 0.09760 -0.07761 0.00018 1.18261 64 A38 -0.01055 0.02099 0.000001000.00000 65 A39 -0.01130 0.01333 0.000001000.00000 66 A40 -0.06502 0.03572 0.000001000.00000 67 A41 0.02079 -0.01429 0.000001000.00000 68 A42 0.05538 -0.04228 0.000001000.00000 69 A43 0.10482 -0.07362 0.000001000.00000 70 A44 -0.00622 0.02115 0.000001000.00000 71 A45 -0.06924 0.03872 0.000001000.00000 72 A46 -0.00851 0.00010 0.000001000.00000 73 A47 -0.00382 -0.01388 0.000001000.00000 74 A48 -0.02464 0.00514 0.000001000.00000 75 A49 0.02846 0.00868 0.000001000.00000 76 A50 0.02192 -0.01441 0.000001000.00000 77 A51 -0.04631 0.05243 0.000001000.00000 78 D1 -0.05600 0.01209 0.000001000.00000 79 D2 -0.00978 0.01403 0.000001000.00000 80 D3 0.13176 -0.11586 0.000001000.00000 81 D4 0.17799 -0.11393 0.000001000.00000 82 D5 0.02643 -0.03575 0.000001000.00000 83 D6 0.07266 -0.03381 0.000001000.00000 84 D7 -0.14262 0.10914 0.000001000.00000 85 D8 -0.14183 0.08926 0.000001000.00000 86 D9 -0.13422 0.08447 0.000001000.00000 87 D10 0.04229 -0.01849 0.000001000.00000 88 D11 0.04308 -0.03837 0.000001000.00000 89 D12 0.05069 -0.04316 0.000001000.00000 90 D13 -0.06791 0.03603 0.000001000.00000 91 D14 -0.06712 0.01614 0.000001000.00000 92 D15 -0.05951 0.01136 0.000001000.00000 93 D16 0.02576 -0.00219 0.000001000.00000 94 D17 0.00725 -0.00598 0.000001000.00000 95 D18 -0.00020 0.00539 0.000001000.00000 96 D19 0.01442 0.00281 0.000001000.00000 97 D20 -0.00408 -0.00098 0.000001000.00000 98 D21 -0.01153 0.01039 0.000001000.00000 99 D22 0.03029 -0.01572 0.000001000.00000 100 D23 0.01179 -0.01951 0.000001000.00000 101 D24 0.00434 -0.00814 0.000001000.00000 102 D25 0.04191 -0.01937 0.000001000.00000 103 D26 0.00082 -0.02333 0.000001000.00000 104 D27 -0.12876 0.12158 0.000001000.00000 105 D28 -0.16985 0.11762 0.000001000.00000 106 D29 -0.04004 0.03760 0.000001000.00000 107 D30 -0.08112 0.03363 0.000001000.00000 108 D31 0.08271 -0.09495 0.000001000.00000 109 D32 0.09522 -0.09763 0.000001000.00000 110 D33 0.10258 -0.11690 0.000001000.00000 111 D34 -0.08537 0.04289 0.000001000.00000 112 D35 -0.07286 0.04021 0.000001000.00000 113 D36 -0.06550 0.02094 0.000001000.00000 114 D37 0.00369 -0.02288 0.000001000.00000 115 D38 0.01620 -0.02556 0.000001000.00000 116 D39 0.02355 -0.04483 0.000001000.00000 117 D40 0.03566 -0.00551 0.000001000.00000 118 D41 0.02600 -0.01175 0.000001000.00000 119 D42 0.05135 -0.01292 0.000001000.00000 120 D43 0.04595 -0.00830 0.000001000.00000 121 D44 0.03629 -0.01454 0.000001000.00000 122 D45 0.06163 -0.01571 0.000001000.00000 123 D46 0.02763 0.00992 0.000001000.00000 124 D47 0.01797 0.00369 0.000001000.00000 125 D48 0.04331 0.00252 0.000001000.00000 126 D49 0.01231 -0.00436 0.000001000.00000 127 D50 -0.03218 -0.01225 0.000001000.00000 128 D51 0.05150 0.00556 0.000001000.00000 129 D52 0.00701 -0.00233 0.000001000.00000 130 D53 0.03992 -0.05499 0.000001000.00000 131 D54 0.03075 -0.03431 0.000001000.00000 132 D55 0.01317 -0.02846 0.000001000.00000 133 D56 0.02738 0.00422 0.000001000.00000 134 D57 0.02602 0.02465 0.000001000.00000 135 D58 0.01296 0.02577 0.000001000.00000 136 D59 0.04649 -0.01234 0.000001000.00000 137 D60 0.04513 0.00809 0.000001000.00000 138 D61 0.03207 0.00921 0.000001000.00000 139 D62 0.03011 -0.01977 0.000001000.00000 140 D63 0.02875 0.00065 0.000001000.00000 141 D64 0.01569 0.00177 0.000001000.00000 142 D65 0.10043 -0.05943 0.000001000.00000 143 D66 -0.02372 0.00933 0.000001000.00000 144 D67 0.00344 -0.01244 0.000001000.00000 145 D68 -0.15927 0.11344 0.000001000.00000 146 D69 -0.02388 0.00141 0.000001000.00000 147 D70 0.00327 -0.02036 0.000001000.00000 148 D71 -0.15943 0.10552 0.000001000.00000 149 D72 -0.00096 0.03516 0.000001000.00000 150 D73 -0.00103 0.04146 0.000001000.00000 151 D74 -0.02174 -0.00147 0.000001000.00000 152 D75 0.04570 -0.04597 0.000001000.00000 153 D76 -0.14539 0.09026 0.000001000.00000 154 D77 -0.07142 0.02992 0.000001000.00000 155 D78 -0.00399 -0.01458 0.000001000.00000 156 D79 -0.19508 0.12164 0.000001000.00000 157 D80 0.08700 -0.10114 0.000001000.00000 158 D81 0.15443 -0.14565 0.000001000.00000 159 D82 -0.03666 -0.00942 0.000001000.00000 160 D83 0.08564 -0.09437 0.000001000.00000 161 D84 -0.09141 0.05320 0.000001000.00000 162 D85 0.04466 0.01102 0.000001000.00000 163 D86 0.04559 -0.00018 0.000001000.00000 164 D87 0.00339 0.03725 0.000001000.00000 165 D88 0.00433 0.02605 0.000001000.00000 166 D89 0.19910 -0.10028 0.000001000.00000 167 D90 0.20004 -0.11148 0.000001000.00000 168 D91 -0.00118 -0.04520 0.000001000.00000 169 D92 -0.00170 -0.03634 0.000001000.00000 RFO step: Lambda0=2.020988046D-05 Lambda=-2.00898778D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.02640945 RMS(Int)= 0.00567462 Iteration 2 RMS(Cart)= 0.00596641 RMS(Int)= 0.00011854 Iteration 3 RMS(Cart)= 0.00001702 RMS(Int)= 0.00011762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62821 0.00010 0.00000 0.00172 0.00172 2.62993 R2 2.08291 0.00004 0.00000 0.00004 0.00004 2.08295 R3 2.81416 0.00011 0.00000 0.00100 0.00100 2.81516 R4 4.14282 0.00046 0.00000 -0.02076 -0.02063 4.12218 R5 2.63259 0.00008 0.00000 0.00037 0.00037 2.63297 R6 2.08255 0.00003 0.00000 0.00043 0.00043 2.08297 R7 2.81674 0.00008 0.00000 -0.00014 -0.00013 2.81661 R8 4.08786 0.00052 0.00000 -0.01104 -0.01111 4.07675 R9 2.64507 0.00022 0.00000 -0.00236 -0.00235 2.64272 R10 2.07980 0.00002 0.00000 -0.00002 -0.00002 2.07978 R11 2.07994 0.00002 0.00000 0.00004 0.00004 2.07998 R12 2.11685 0.00029 0.00000 0.00167 0.00149 2.11834 R13 2.13083 0.00003 0.00000 -0.00113 -0.00113 2.12970 R14 2.87696 0.00003 0.00000 0.00055 0.00042 2.87738 R15 4.82881 -0.00263 0.00000 -0.28062 -0.28071 4.54810 R16 2.12884 0.00001 0.00000 -0.00044 -0.00044 2.12840 R17 2.12045 0.00002 0.00000 0.00043 0.00043 2.12088 R18 2.82425 -0.00001 0.00000 -0.00425 -0.00426 2.81999 R19 2.65961 0.00008 0.00000 0.00104 0.00100 2.66061 R20 2.30661 0.00012 0.00000 -0.00006 -0.00006 2.30655 R21 2.65657 -0.00004 0.00000 0.00244 0.00260 2.65917 R22 2.06508 0.00004 0.00000 -0.00009 0.00014 2.06522 R23 2.81177 -0.00001 0.00000 0.00002 0.00006 2.81183 R24 2.06267 0.00006 0.00000 0.00098 0.00098 2.06365 R25 2.66368 0.00007 0.00000 -0.00009 -0.00011 2.66357 R26 2.30699 0.00009 0.00000 -0.00023 -0.00023 2.30675 A1 2.09908 -0.00003 0.00000 -0.00313 -0.00313 2.09595 A2 2.09402 0.00005 0.00000 0.00083 0.00089 2.09491 A3 1.68857 0.00002 0.00000 0.00158 0.00152 1.69008 A4 2.02920 0.00005 0.00000 0.00110 0.00103 2.03024 A5 1.70270 -0.00004 0.00000 0.00369 0.00381 1.70650 A6 1.64674 -0.00018 0.00000 -0.00197 -0.00203 1.64471 A7 2.10085 0.00002 0.00000 -0.00300 -0.00309 2.09775 A8 2.08043 0.00005 0.00000 0.00548 0.00552 2.08595 A9 1.65449 0.00009 0.00000 0.01567 0.01567 1.67016 A10 2.02625 0.00002 0.00000 0.00064 0.00068 2.02693 A11 1.69964 -0.00002 0.00000 0.00528 0.00532 1.70497 A12 1.72371 -0.00028 0.00000 -0.02933 -0.02940 1.69431 A13 2.06101 -0.00003 0.00000 0.00056 0.00049 2.06149 A14 2.10929 0.00002 0.00000 -0.00089 -0.00086 2.10844 A15 2.10048 -0.00001 0.00000 0.00007 0.00009 2.10057 A16 2.06356 0.00003 0.00000 0.00065 0.00058 2.06414 A17 2.10864 -0.00002 0.00000 -0.00111 -0.00107 2.10756 A18 2.09813 -0.00003 0.00000 0.00054 0.00056 2.09869 A19 1.94351 -0.00010 0.00000 -0.01042 -0.01033 1.93319 A20 1.86251 -0.00002 0.00000 0.00484 0.00482 1.86733 A21 1.98391 0.00008 0.00000 0.00008 -0.00001 1.98390 A22 1.84653 0.00007 0.00000 0.00600 0.00608 1.85261 A23 1.92126 0.00001 0.00000 -0.00063 -0.00084 1.92042 A24 1.89952 -0.00004 0.00000 0.00107 0.00118 1.90070 A25 1.65923 0.00017 0.00000 0.03626 0.03580 1.69503 A26 1.97968 0.00000 0.00000 0.00047 0.00042 1.98010 A27 1.87278 0.00005 0.00000 0.00256 0.00258 1.87536 A28 1.92433 0.00001 0.00000 -0.00139 -0.00138 1.92295 A29 1.90019 0.00001 0.00000 0.00207 0.00215 1.90233 A30 1.92399 -0.00003 0.00000 -0.00254 -0.00259 1.92140 A31 1.85801 -0.00005 0.00000 -0.00106 -0.00106 1.85694 A32 1.90489 -0.00005 0.00000 -0.00082 -0.00084 1.90406 A33 2.34866 0.00006 0.00000 0.00122 0.00123 2.34989 A34 2.02961 0.00000 0.00000 -0.00041 -0.00040 2.02921 A35 1.74457 0.00051 0.00000 0.00611 0.00621 1.75078 A36 1.87000 0.00004 0.00000 0.00609 0.00565 1.87564 A37 1.60266 -0.00074 0.00000 -0.03133 -0.03112 1.57155 A38 1.86157 0.00004 0.00000 0.00215 0.00214 1.86371 A39 2.06543 0.00021 0.00000 0.01838 0.01821 2.08364 A40 2.21643 -0.00007 0.00000 -0.00720 -0.00732 2.20911 A41 1.87713 -0.00001 0.00000 -0.00070 -0.00097 1.87616 A42 1.66739 0.00062 0.00000 0.03532 0.03547 1.70286 A43 1.57880 -0.00066 0.00000 -0.01879 -0.01885 1.55995 A44 1.87272 0.00003 0.00000 -0.00162 -0.00174 1.87098 A45 2.21360 -0.00010 0.00000 -0.00547 -0.00550 2.20810 A46 2.10357 0.00015 0.00000 0.00247 0.00253 2.10610 A47 1.90252 -0.00005 0.00000 -0.00021 -0.00015 1.90237 A48 2.35266 0.00004 0.00000 0.00019 0.00016 2.35282 A49 2.02798 0.00000 0.00000 0.00001 -0.00002 2.02796 A50 1.88264 0.00003 0.00000 0.00090 0.00087 1.88351 A51 1.68115 0.00102 0.00000 0.06553 0.06608 1.74723 D1 -2.92890 0.00004 0.00000 -0.00862 -0.00859 -2.93748 D2 0.04144 -0.00008 0.00000 -0.00810 -0.00811 0.03334 D3 0.59406 -0.00020 0.00000 -0.00524 -0.00521 0.58884 D4 -2.71879 -0.00032 0.00000 -0.00472 -0.00473 -2.72352 D5 -1.13383 0.00000 0.00000 -0.00406 -0.00393 -1.13777 D6 1.83650 -0.00012 0.00000 -0.00353 -0.00345 1.83305 D7 -0.54147 0.00021 0.00000 -0.00479 -0.00487 -0.54634 D8 1.55780 0.00026 0.00000 -0.00016 -0.00015 1.55765 D9 -2.70874 0.00024 0.00000 -0.00072 -0.00070 -2.70944 D10 2.96673 -0.00001 0.00000 -0.00064 -0.00073 2.96600 D11 -1.21719 0.00004 0.00000 0.00399 0.00399 -1.21320 D12 0.79946 0.00002 0.00000 0.00343 0.00344 0.80290 D13 1.21024 0.00013 0.00000 -0.00397 -0.00415 1.20609 D14 -2.97368 0.00018 0.00000 0.00065 0.00057 -2.97311 D15 -0.95703 0.00016 0.00000 0.00010 0.00002 -0.95701 D16 0.91648 0.00011 0.00000 0.03098 0.03092 0.94741 D17 -1.00546 -0.00016 0.00000 0.01972 0.01956 -0.98591 D18 -3.11272 -0.00028 0.00000 0.01708 0.01714 -3.09558 D19 3.04318 0.00007 0.00000 0.02892 0.02890 3.07208 D20 1.12123 -0.00019 0.00000 0.01767 0.01753 1.13877 D21 -0.98602 -0.00031 0.00000 0.01503 0.01511 -0.97091 D22 -1.19371 0.00008 0.00000 0.03024 0.03015 -1.16355 D23 -3.11566 -0.00018 0.00000 0.01898 0.01879 -3.09687 D24 1.06027 -0.00030 0.00000 0.01634 0.01637 1.07664 D25 2.96034 -0.00005 0.00000 -0.00045 -0.00055 2.95980 D26 -0.01318 0.00009 0.00000 0.00128 0.00125 -0.01192 D27 -0.60504 0.00018 0.00000 0.00804 0.00801 -0.59703 D28 2.70462 0.00032 0.00000 0.00977 0.00981 2.71443 D29 1.18961 -0.00008 0.00000 -0.01569 -0.01580 1.17381 D30 -1.78391 0.00005 0.00000 -0.01396 -0.01400 -1.79791 D31 2.78806 -0.00014 0.00000 -0.02699 -0.02716 2.76090 D32 -1.48799 -0.00012 0.00000 -0.02243 -0.02252 -1.51050 D33 0.60602 -0.00013 0.00000 -0.01777 -0.01776 0.58826 D34 -0.75967 0.00009 0.00000 -0.01979 -0.01990 -0.77957 D35 1.24747 0.00010 0.00000 -0.01523 -0.01526 1.23221 D36 -2.94171 0.00009 0.00000 -0.01057 -0.01051 -2.95222 D37 1.03320 -0.00008 0.00000 -0.02931 -0.02932 1.00388 D38 3.04033 -0.00007 0.00000 -0.02476 -0.02468 3.01566 D39 -1.14885 -0.00008 0.00000 -0.02010 -0.01992 -1.16877 D40 0.82903 0.00042 0.00000 0.04591 0.04595 0.87498 D41 -1.10870 0.00016 0.00000 0.03927 0.03934 -1.06936 D42 2.90941 0.00054 0.00000 0.05869 0.05864 2.96805 D43 -1.29150 0.00039 0.00000 0.04485 0.04481 -1.24669 D44 3.05396 0.00013 0.00000 0.03821 0.03820 3.09215 D45 0.78888 0.00051 0.00000 0.05763 0.05750 0.84638 D46 2.93302 0.00044 0.00000 0.04960 0.04944 2.98246 D47 0.99529 0.00018 0.00000 0.04297 0.04283 1.03812 D48 -1.26979 0.00056 0.00000 0.06239 0.06214 -1.20765 D49 -0.00573 0.00000 0.00000 0.00288 0.00291 -0.00282 D50 -2.97714 0.00012 0.00000 0.00252 0.00259 -2.97454 D51 2.96867 -0.00013 0.00000 0.00106 0.00102 2.96969 D52 -0.00273 -0.00001 0.00000 0.00071 0.00071 -0.00203 D53 -0.57029 -0.00014 0.00000 -0.00439 -0.00451 -0.57479 D54 -2.58729 -0.00010 0.00000 -0.00832 -0.00845 -2.59574 D55 1.64637 -0.00010 0.00000 -0.01261 -0.01283 1.63354 D56 -0.04348 -0.00004 0.00000 0.01558 0.01562 -0.02786 D57 -2.12714 -0.00011 0.00000 0.01063 0.01060 -2.11654 D58 2.12398 -0.00004 0.00000 0.01214 0.01210 2.13608 D59 -2.23738 0.00003 0.00000 0.02992 0.03001 -2.20737 D60 1.96214 -0.00004 0.00000 0.02497 0.02500 1.98714 D61 -0.06992 0.00002 0.00000 0.02648 0.02650 -0.04342 D62 2.02945 -0.00004 0.00000 0.02246 0.02251 2.05196 D63 -0.05421 -0.00011 0.00000 0.01751 0.01749 -0.03672 D64 -2.08628 -0.00004 0.00000 0.01902 0.01899 -2.06728 D65 -0.39246 -0.00005 0.00000 0.01018 0.01015 -0.38230 D66 -1.97160 -0.00012 0.00000 0.00466 0.00500 -1.96659 D67 -0.02726 0.00013 0.00000 0.01433 0.01427 -0.01299 D68 2.60898 0.00040 0.00000 0.03307 0.03330 2.64228 D69 1.17684 -0.00001 0.00000 0.00589 0.00610 1.18294 D70 3.12117 0.00024 0.00000 0.01555 0.01537 3.13654 D71 -0.52577 0.00051 0.00000 0.03430 0.03440 -0.49137 D72 0.01598 -0.00014 0.00000 -0.01228 -0.01221 0.00377 D73 -3.13105 -0.00022 0.00000 -0.01325 -0.01307 3.13907 D74 0.10583 -0.00017 0.00000 -0.03874 -0.03883 0.06700 D75 1.88252 0.00053 0.00000 -0.00019 -0.00020 1.88233 D76 -1.71492 0.00078 0.00000 -0.00989 -0.00991 -1.72482 D77 -1.74998 -0.00078 0.00000 -0.04891 -0.04899 -1.79897 D78 0.02671 -0.00007 0.00000 -0.01037 -0.01035 0.01636 D79 2.71246 0.00018 0.00000 -0.02006 -0.02007 2.69239 D80 1.95430 -0.00118 0.00000 -0.07995 -0.07987 1.87443 D81 -2.55219 -0.00048 0.00000 -0.04140 -0.04124 -2.59343 D82 0.13356 -0.00023 0.00000 -0.05110 -0.05095 0.08261 D83 2.46975 0.00028 0.00000 -0.00466 -0.00496 2.46479 D84 -1.29140 0.00067 0.00000 0.02383 0.02361 -1.26778 D85 1.90770 0.00022 0.00000 0.01519 0.01517 1.92286 D86 -1.24139 0.00015 0.00000 0.01383 0.01377 -1.22762 D87 -0.01801 -0.00001 0.00000 0.00330 0.00331 -0.01469 D88 3.11609 -0.00008 0.00000 0.00195 0.00192 3.11801 D89 -2.73818 -0.00016 0.00000 0.01465 0.01476 -2.72341 D90 0.39592 -0.00023 0.00000 0.01330 0.01337 0.40929 D91 0.00072 0.00009 0.00000 0.00580 0.00573 0.00645 D92 -3.13495 0.00015 0.00000 0.00686 0.00683 -3.12811 Item Value Threshold Converged? Maximum Force 0.002627 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.150594 0.001800 NO RMS Displacement 0.029609 0.001200 NO Predicted change in Energy=-1.007742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358560 1.364637 0.090765 2 6 0 -1.361640 -1.342627 0.283647 3 6 0 -1.071601 -0.601782 1.427468 4 6 0 -1.072130 0.793068 1.326926 5 1 0 -1.181376 2.439800 -0.075305 6 1 0 -1.205038 -2.433677 0.275362 7 1 0 -0.694964 -1.093676 2.337108 8 1 0 -0.697234 1.409019 2.158520 9 6 0 -2.342815 -0.812671 -0.705289 10 1 0 -2.186006 -1.281817 -1.711224 11 1 0 -3.365291 -1.140184 -0.362678 12 6 0 -2.326758 0.704830 -0.829291 13 1 0 -3.351183 1.103558 -0.584086 14 1 0 -2.116633 1.002648 -1.890780 15 6 0 1.460030 -1.077793 0.244380 16 6 0 0.424852 -0.786508 -0.790238 17 6 0 0.399445 0.610449 -0.957555 18 6 0 1.429672 1.181285 -0.048273 19 8 0 2.044767 0.132183 0.664281 20 1 0 0.201798 -1.537741 -1.551982 21 1 0 0.083940 1.152160 -1.851728 22 8 0 1.886590 -2.094290 0.768390 23 8 0 1.837307 2.306733 0.191027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714128 0.000000 3 C 2.394978 1.393306 0.000000 4 C 1.391699 2.394461 1.398469 0.000000 5 H 1.102248 3.803695 3.394348 2.165621 0.000000 6 H 3.805894 1.102263 2.168178 3.396371 4.886134 7 H 3.395543 2.173278 1.100572 2.173137 4.306017 8 H 2.171390 3.395312 2.172074 1.100678 2.507365 9 C 2.518557 1.490487 2.491809 2.884950 3.510611 10 H 3.306894 2.159348 3.399372 3.843985 4.187595 11 H 3.241406 2.115026 2.958972 3.442502 4.203375 12 C 1.489717 2.522333 2.894066 2.496227 2.211451 13 H 2.119937 3.270330 3.485832 2.990393 2.598550 14 H 2.152262 3.286101 3.831064 3.389475 2.497211 15 C 3.732761 2.834343 2.834684 3.329243 4.410519 16 C 2.929871 2.157325 2.681737 3.036181 3.674256 17 C 2.181366 2.908008 3.053165 2.723553 2.573691 18 C 2.797711 3.777794 3.407859 2.881128 2.898648 19 O 3.664764 3.731428 3.291338 3.254368 4.034858 20 H 3.682001 2.419079 3.372638 3.917101 4.462575 21 H 2.428834 3.587964 3.894190 3.401365 2.532730 22 O 4.791070 3.369121 3.378292 4.171669 5.539152 23 O 3.333341 4.853831 4.295345 3.470774 3.033329 6 7 8 9 10 6 H 0.000000 7 H 2.511289 0.000000 8 H 4.309346 2.509059 0.000000 9 C 2.209949 3.471391 3.980609 0.000000 10 H 2.497119 4.318285 4.942870 1.120978 0.000000 11 H 2.597482 3.797585 4.469162 1.126989 1.797039 12 C 3.511231 3.990421 3.475378 1.522644 2.178160 13 H 4.225709 4.518484 3.828660 2.168738 2.884110 14 H 4.163112 4.928564 4.310065 2.179892 2.292561 15 C 2.990313 3.003957 3.808142 3.928586 4.142413 16 C 2.550532 3.335960 3.843772 2.769094 2.812494 17 C 3.655291 3.867373 3.398580 3.099823 3.291389 18 C 4.484907 3.921679 3.073358 4.317313 4.680321 19 O 4.158861 3.436161 3.373667 4.692478 5.053895 20 H 2.474082 4.015768 4.822808 2.778070 2.406753 21 H 4.363967 4.816307 4.093691 3.326263 3.331162 22 O 3.149036 3.182220 4.569659 4.658556 4.836800 23 O 5.633335 4.751930 3.331789 5.292210 5.716931 11 12 13 14 15 11 H 0.000000 12 C 2.168031 0.000000 13 H 2.254684 1.126302 0.000000 14 H 2.913070 1.122321 1.800485 0.000000 15 C 4.863757 4.320911 5.347187 4.656142 0.000000 16 C 3.830545 3.130011 4.227680 3.297183 1.492272 17 C 4.194262 2.730850 3.801295 2.712079 2.328014 18 C 5.336642 3.866234 4.811414 4.000377 2.278158 19 O 5.651751 4.654988 5.623011 4.960170 1.407933 20 H 3.781088 3.456154 4.531772 3.455934 2.240897 21 H 4.401058 2.656491 3.661878 2.205991 3.355590 22 O 5.456362 5.304711 6.284082 5.717342 1.220576 23 O 6.265370 4.576743 5.382272 4.654911 3.405907 16 17 18 19 20 16 C 0.000000 17 C 1.407170 0.000000 18 C 2.330748 1.487957 0.000000 19 O 2.362994 2.359274 1.409501 0.000000 20 H 1.092867 2.237661 3.340946 3.331216 0.000000 21 H 2.236384 1.092034 2.250398 3.348955 2.709115 22 O 2.505253 3.536397 3.406627 2.234511 2.921027 23 O 3.539216 2.502813 1.220682 2.235102 4.526914 21 22 23 21 H 0.000000 22 O 4.544668 0.000000 23 O 2.929195 4.439007 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 -1.261955 -1.346239 -0.368356 2 6 0 -1.327887 1.362949 -0.218537 3 6 0 -0.832994 0.780193 -1.383345 4 6 0 -0.801298 -0.615828 -1.459742 5 1 0 -1.076509 -2.431290 -0.311583 6 1 0 -1.212517 2.445845 -0.048221 7 1 0 -0.332860 1.390664 -2.150450 8 1 0 -0.277003 -1.113916 -2.289510 9 6 0 -2.435771 0.696122 0.522737 10 1 0 -2.458365 1.033486 1.591506 11 1 0 -3.400935 1.050970 0.061603 12 6 0 -2.387220 -0.824311 0.456645 13 1 0 -3.344745 -1.202159 -0.000446 14 1 0 -2.339547 -1.253848 1.492421 15 6 0 1.458564 1.134354 0.247228 16 6 0 0.281826 0.697525 1.054287 17 6 0 0.278364 -0.709557 1.038915 18 6 0 1.460013 -1.143802 0.245724 19 8 0 2.144534 -0.003011 -0.219806 20 1 0 -0.086180 1.340875 1.857425 21 1 0 -0.157262 -1.366578 1.794621 22 8 0 1.928042 2.215845 -0.068643 23 8 0 1.939434 -2.223144 -0.062889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596907 0.8638911 0.6538112 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 469.0280888566 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= 0.999971 0.006906 -0.002495 0.001798 Ang= 0.87 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) = -0.510517942615E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=2.59D-01 Max=4.14D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.18D-02 Max=2.95D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.92D-03 Max=8.42D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.89D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.70D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.36D-05 Max=6.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.42D-05 Max=1.61D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.83D-06 Max=3.64D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=4.96D-07 Max=1.03D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.16D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=1.94D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=5.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.85 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 -0.000486436 0.000188152 -0.000228149 2 6 -0.000475098 -0.000347837 0.000224010 3 6 -0.000247115 0.000189293 -0.000074409 4 6 -0.000049313 0.000038333 0.000008263 5 1 -0.000018798 0.000037540 0.000049570 6 1 0.000162414 0.000005137 0.000263584 7 1 0.000113181 0.000008579 -0.000025082 8 1 0.000145791 -0.000018066 -0.000043583 9 6 -0.000219417 -0.000081847 -0.000037131 10 1 0.001682923 -0.000257620 -0.000199557 11 1 -0.000024364 -0.000028281 -0.000062005 12 6 0.000044441 -0.000029528 0.000069148 13 1 0.000008453 0.000067845 -0.000067893 14 1 -0.000006342 -0.000059099 -0.000031750 15 6 -0.000028916 -0.000253597 -0.000084040 16 6 0.001802416 0.000173759 -0.000423283 17 6 0.000560148 -0.000047675 0.000612496 18 6 0.000002303 0.000019407 -0.000078207 19 8 -0.000107112 0.000032514 0.000151574 20 1 -0.002909165 0.000441534 0.000155826 21 1 -0.000245313 -0.000045838 0.000020629 22 8 0.000244633 -0.000074772 -0.000184185 23 8 0.000050684 0.000042069 -0.000015826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909165 RMS 0.000497798 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001388177 RMS 0.000166201 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 --- -0.06223 0.00099 0.00257 0.00820 0.00826 Eigenvalues --- 0.01014 0.01064 0.01142 0.01355 0.01655 Eigenvalues --- 0.01858 0.02126 0.02331 0.02443 0.02588 Eigenvalues --- 0.03239 0.03261 0.03438 0.03550 0.03624 Eigenvalues --- 0.03795 0.03839 0.04167 0.04499 0.04932 Eigenvalues --- 0.05125 0.05694 0.05810 0.06490 0.07829 Eigenvalues --- 0.08468 0.08712 0.11015 0.11102 0.11523 Eigenvalues --- 0.12547 0.14113 0.16041 0.16627 0.24265 Eigenvalues --- 0.29572 0.29852 0.31000 0.31703 0.32974 Eigenvalues --- 0.33958 0.34760 0.35185 0.35386 0.35856 Eigenvalues --- 0.36191 0.37308 0.37640 0.38896 0.39654 Eigenvalues --- 0.40036 0.42418 0.49443 0.53634 0.60551 Eigenvalues --- 0.67143 1.17431 1.183041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 R9 1 0.55902 0.55217 -0.13994 -0.13848 0.12484 R5 D79 R1 D27 D28 1 -0.12445 0.12412 -0.12216 0.11930 0.11602 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06160 -0.12216 0.00058 -0.06223 2 R2 -0.00465 -0.00212 0.00009 0.00099 3 R3 0.03321 -0.00993 -0.00146 0.00257 4 R4 -0.42942 0.55902 0.00003 0.00820 5 R5 0.06064 -0.12445 0.00023 0.00826 6 R6 -0.00465 -0.00245 -0.00080 0.01014 7 R7 0.03927 -0.01407 -0.00049 0.01064 8 R8 -0.43933 0.55217 0.00002 0.01142 9 R9 -0.04507 0.12484 0.00063 0.01355 10 R10 -0.00726 0.00030 0.00008 0.01655 11 R11 -0.00731 0.00022 -0.00067 0.01858 12 R12 -0.01635 0.00145 0.00009 0.02126 13 R13 -0.01679 0.00148 0.00024 0.02331 14 R14 0.02348 0.00599 -0.00035 0.02443 15 R15 0.04922 0.06587 -0.00013 0.02588 16 R16 -0.01620 0.00107 -0.00018 0.03239 17 R17 -0.01308 -0.00075 0.00012 0.03261 18 R18 0.01360 0.01043 0.00003 0.03438 19 R19 -0.00155 0.00250 0.00006 0.03550 20 R20 -0.01156 -0.00408 0.00007 0.03624 21 R21 0.06956 -0.13994 -0.00002 0.03795 22 R22 0.00864 -0.00414 -0.00002 0.03839 23 R23 0.01432 0.01136 0.00005 0.04167 24 R24 0.00239 -0.00556 -0.00013 0.04499 25 R25 -0.00319 0.00165 0.00001 0.04932 26 R26 -0.01162 -0.00437 0.00011 0.05125 27 A1 -0.02902 0.01876 0.00000 0.05694 28 A2 -0.02323 0.02832 0.00001 0.05810 29 A3 0.02548 -0.03675 0.00001 0.06490 30 A4 -0.00999 -0.00376 0.00001 0.07829 31 A5 0.06165 -0.02373 -0.00002 0.08468 32 A6 0.08111 -0.05582 -0.00003 0.08712 33 A7 -0.02750 0.01749 -0.00004 0.11015 34 A8 -0.02918 0.03160 -0.00002 0.11102 35 A9 0.03954 -0.03491 -0.00002 0.11523 36 A10 -0.00622 0.00121 0.00000 0.12547 37 A11 0.05104 -0.03019 0.00002 0.14113 38 A12 0.06603 -0.06001 0.00000 0.16041 39 A13 -0.01800 0.01625 0.00002 0.16627 40 A14 0.00367 0.02237 -0.00001 0.24265 41 A15 0.02032 -0.03756 0.00018 0.29572 42 A16 -0.01836 0.01495 -0.00002 0.29852 43 A17 0.00536 0.02265 -0.00001 0.31000 44 A18 0.01968 -0.03664 0.00000 0.31703 45 A19 0.00006 0.00147 0.00001 0.32974 46 A20 0.00350 -0.02236 -0.00001 0.33958 47 A21 -0.01732 0.01758 0.00008 0.34760 48 A22 0.00824 0.00751 -0.00002 0.35185 49 A23 -0.00346 0.00642 -0.00004 0.35386 50 A24 0.01128 -0.01244 0.00004 0.35856 51 A25 -0.04537 0.06561 -0.00001 0.36191 52 A26 -0.03047 0.01515 0.00003 0.37308 53 A27 0.01053 -0.01631 -0.00006 0.37640 54 A28 0.00020 0.00344 0.00002 0.38896 55 A29 0.00919 -0.01475 -0.00008 0.39654 56 A30 0.01124 0.00848 0.00001 0.40036 57 A31 0.00138 0.00227 0.00006 0.42418 58 A32 -0.00111 -0.01316 -0.00007 0.49443 59 A33 -0.02557 0.00556 0.00000 0.53634 60 A34 0.02668 0.00762 0.00009 0.60551 61 A35 0.04092 -0.02521 0.00018 0.67143 62 A36 0.01070 -0.01309 -0.00001 1.17431 63 A37 0.10592 -0.08077 0.00011 1.18304 64 A38 -0.01021 0.02032 0.000001000.00000 65 A39 -0.01475 0.00887 0.000001000.00000 66 A40 -0.06117 0.03591 0.000001000.00000 67 A41 0.02091 -0.01625 0.000001000.00000 68 A42 0.04703 -0.03404 0.000001000.00000 69 A43 0.10926 -0.07916 0.000001000.00000 70 A44 -0.00751 0.02196 0.000001000.00000 71 A45 -0.06613 0.03910 0.000001000.00000 72 A46 -0.01164 0.00066 0.000001000.00000 73 A47 -0.00272 -0.01391 0.000001000.00000 74 A48 -0.02531 0.00537 0.000001000.00000 75 A49 0.02803 0.00849 0.000001000.00000 76 A50 0.02157 -0.01493 0.000001000.00000 77 A51 -0.06340 0.05432 0.000001000.00000 78 D1 -0.05380 0.01219 0.000001000.00000 79 D2 -0.00768 0.01481 0.000001000.00000 80 D3 0.13331 -0.11569 0.000001000.00000 81 D4 0.17942 -0.11307 0.000001000.00000 82 D5 0.02759 -0.03395 0.000001000.00000 83 D6 0.07370 -0.03133 0.000001000.00000 84 D7 -0.14168 0.10813 0.000001000.00000 85 D8 -0.14182 0.08779 0.000001000.00000 86 D9 -0.13421 0.08320 0.000001000.00000 87 D10 0.04256 -0.01958 0.000001000.00000 88 D11 0.04242 -0.03992 0.000001000.00000 89 D12 0.05003 -0.04452 0.000001000.00000 90 D13 -0.06732 0.03674 0.000001000.00000 91 D14 -0.06746 0.01641 0.000001000.00000 92 D15 -0.05986 0.01181 0.000001000.00000 93 D16 0.01674 -0.00071 0.000001000.00000 94 D17 0.00116 -0.00700 0.000001000.00000 95 D18 -0.00641 0.00635 0.000001000.00000 96 D19 0.00660 0.00472 0.000001000.00000 97 D20 -0.00898 -0.00157 0.000001000.00000 98 D21 -0.01655 0.01177 0.000001000.00000 99 D22 0.02146 -0.01349 0.000001000.00000 100 D23 0.00588 -0.01978 0.000001000.00000 101 D24 -0.00170 -0.00643 0.000001000.00000 102 D25 0.04161 -0.01805 0.000001000.00000 103 D26 -0.00006 -0.02132 0.000001000.00000 104 D27 -0.13124 0.11930 0.000001000.00000 105 D28 -0.17291 0.11602 0.000001000.00000 106 D29 -0.03670 0.03509 0.000001000.00000 107 D30 -0.07837 0.03182 0.000001000.00000 108 D31 0.08988 -0.09253 0.000001000.00000 109 D32 0.10166 -0.09545 0.000001000.00000 110 D33 0.10762 -0.11562 0.000001000.00000 111 D34 -0.08082 0.04282 0.000001000.00000 112 D35 -0.06904 0.03990 0.000001000.00000 113 D36 -0.06308 0.01972 0.000001000.00000 114 D37 0.01073 -0.02298 0.000001000.00000 115 D38 0.02252 -0.02591 0.000001000.00000 116 D39 0.02847 -0.04608 0.000001000.00000 117 D40 0.02470 -0.00013 0.000001000.00000 118 D41 0.01572 -0.00791 0.000001000.00000 119 D42 0.03623 -0.01072 0.000001000.00000 120 D43 0.03409 -0.00441 0.000001000.00000 121 D44 0.02512 -0.01219 0.000001000.00000 122 D45 0.04562 -0.01500 0.000001000.00000 123 D46 0.01537 0.01377 0.000001000.00000 124 D47 0.00639 0.00599 0.000001000.00000 125 D48 0.02690 0.00318 0.000001000.00000 126 D49 0.01104 -0.00183 0.000001000.00000 127 D50 -0.03341 -0.01042 0.000001000.00000 128 D51 0.05085 0.00746 0.000001000.00000 129 D52 0.00641 -0.00113 0.000001000.00000 130 D53 0.04202 -0.05570 0.000001000.00000 131 D54 0.03324 -0.03421 0.000001000.00000 132 D55 0.01703 -0.02705 0.000001000.00000 133 D56 0.02285 0.00455 0.000001000.00000 134 D57 0.02274 0.02570 0.000001000.00000 135 D58 0.00941 0.02671 0.000001000.00000 136 D59 0.03849 -0.01565 0.000001000.00000 137 D60 0.03838 0.00550 0.000001000.00000 138 D61 0.02505 0.00651 0.000001000.00000 139 D62 0.02407 -0.02115 0.000001000.00000 140 D63 0.02396 0.00001 0.000001000.00000 141 D64 0.01063 0.00101 0.000001000.00000 142 D65 0.09670 -0.05946 0.000001000.00000 143 D66 -0.02501 0.00355 0.000001000.00000 144 D67 -0.00027 -0.01433 0.000001000.00000 145 D68 -0.16961 0.11088 0.000001000.00000 146 D69 -0.02535 -0.00154 0.000001000.00000 147 D70 -0.00062 -0.01941 0.000001000.00000 148 D71 -0.16995 0.10580 0.000001000.00000 149 D72 0.00201 0.03565 0.000001000.00000 150 D73 0.00205 0.03970 0.000001000.00000 151 D74 -0.01323 -0.00128 0.000001000.00000 152 D75 0.04480 -0.03708 0.000001000.00000 153 D76 -0.14429 0.09890 0.000001000.00000 154 D77 -0.05941 0.02394 0.000001000.00000 155 D78 -0.00138 -0.01187 0.000001000.00000 156 D79 -0.19047 0.12412 0.000001000.00000 157 D80 0.10723 -0.10267 0.000001000.00000 158 D81 0.16526 -0.13848 0.000001000.00000 159 D82 -0.02383 -0.00250 0.000001000.00000 160 D83 0.08530 -0.09015 0.000001000.00000 161 D84 -0.10124 0.05501 0.000001000.00000 162 D85 0.04121 0.00964 0.000001000.00000 163 D86 0.04239 0.00160 0.000001000.00000 164 D87 0.00262 0.03446 0.000001000.00000 165 D88 0.00380 0.02642 0.000001000.00000 166 D89 0.19599 -0.10382 0.000001000.00000 167 D90 0.19717 -0.11186 0.000001000.00000 168 D91 -0.00266 -0.04364 0.000001000.00000 169 D92 -0.00332 -0.03729 0.000001000.00000 RFO step: Lambda0=5.415517657D-06 Lambda=-7.86450166D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.03052477 RMS(Int)= 0.00571963 Iteration 2 RMS(Cart)= 0.00609743 RMS(Int)= 0.00017429 Iteration 3 RMS(Cart)= 0.00001744 RMS(Int)= 0.00017365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62993 0.00004 0.00000 0.00181 0.00182 2.63175 R2 2.08295 0.00003 0.00000 0.00012 0.00012 2.08306 R3 2.81516 0.00006 0.00000 0.00114 0.00113 2.81628 R4 4.12218 0.00027 0.00000 -0.02585 -0.02570 4.09649 R5 2.63297 0.00003 0.00000 -0.00034 -0.00032 2.63265 R6 2.08297 0.00002 0.00000 0.00026 0.00026 2.08324 R7 2.81661 0.00008 0.00000 0.00000 0.00013 2.81674 R8 4.07675 0.00033 0.00000 0.00247 0.00224 4.07900 R9 2.64272 0.00011 0.00000 -0.00194 -0.00192 2.64081 R10 2.07978 0.00001 0.00000 0.00006 0.00006 2.07984 R11 2.07998 0.00001 0.00000 -0.00005 -0.00005 2.07993 R12 2.11834 0.00024 0.00000 0.00213 0.00204 2.12038 R13 2.12970 0.00001 0.00000 -0.00135 -0.00135 2.12835 R14 2.87738 0.00006 0.00000 0.00056 0.00040 2.87778 R15 4.54810 -0.00139 0.00000 -0.28064 -0.28071 4.26739 R16 2.12840 0.00000 0.00000 -0.00032 -0.00032 2.12808 R17 2.12088 0.00001 0.00000 0.00024 0.00024 2.12112 R18 2.81999 0.00003 0.00000 -0.00447 -0.00449 2.81549 R19 2.66061 0.00005 0.00000 0.00142 0.00136 2.66197 R20 2.30655 0.00007 0.00000 -0.00003 -0.00003 2.30652 R21 2.65917 -0.00004 0.00000 0.00200 0.00218 2.66135 R22 2.06522 0.00005 0.00000 0.00005 0.00025 2.06547 R23 2.81183 0.00000 0.00000 0.00148 0.00153 2.81336 R24 2.06365 0.00003 0.00000 0.00124 0.00124 2.06488 R25 2.66357 0.00004 0.00000 -0.00064 -0.00067 2.66290 R26 2.30675 0.00005 0.00000 -0.00019 -0.00019 2.30656 A1 2.09595 -0.00001 0.00000 -0.00188 -0.00187 2.09408 A2 2.09491 0.00001 0.00000 -0.00102 -0.00097 2.09394 A3 1.69008 0.00001 0.00000 -0.00051 -0.00057 1.68952 A4 2.03024 0.00002 0.00000 -0.00036 -0.00046 2.02977 A5 1.70650 -0.00001 0.00000 0.00357 0.00378 1.71028 A6 1.64471 -0.00006 0.00000 0.00587 0.00569 1.65040 A7 2.09775 0.00001 0.00000 -0.00323 -0.00336 2.09439 A8 2.08595 0.00002 0.00000 0.00620 0.00621 2.09216 A9 1.67016 0.00006 0.00000 0.01598 0.01600 1.68616 A10 2.02693 0.00001 0.00000 0.00123 0.00133 2.02826 A11 1.70497 0.00000 0.00000 0.00525 0.00534 1.71031 A12 1.69431 -0.00016 0.00000 -0.03248 -0.03265 1.66166 A13 2.06149 -0.00001 0.00000 0.00132 0.00125 2.06274 A14 2.10844 0.00000 0.00000 -0.00101 -0.00098 2.10746 A15 2.10057 -0.00001 0.00000 -0.00030 -0.00028 2.10029 A16 2.06414 0.00002 0.00000 -0.00036 -0.00045 2.06369 A17 2.10756 -0.00001 0.00000 -0.00045 -0.00040 2.10717 A18 2.09869 -0.00001 0.00000 0.00101 0.00103 2.09972 A19 1.93319 -0.00007 0.00000 -0.01029 -0.00996 1.92323 A20 1.86733 0.00000 0.00000 0.00644 0.00639 1.87372 A21 1.98390 0.00002 0.00000 -0.00105 -0.00122 1.98268 A22 1.85261 0.00004 0.00000 0.00477 0.00488 1.85749 A23 1.92042 0.00000 0.00000 -0.00118 -0.00164 1.91878 A24 1.90070 0.00000 0.00000 0.00222 0.00241 1.90311 A25 1.69503 0.00012 0.00000 0.04200 0.04162 1.73665 A26 1.98010 0.00000 0.00000 0.00137 0.00130 1.98140 A27 1.87536 0.00003 0.00000 0.00060 0.00062 1.87598 A28 1.92295 0.00000 0.00000 -0.00140 -0.00137 1.92157 A29 1.90233 0.00001 0.00000 0.00144 0.00159 1.90392 A30 1.92140 -0.00002 0.00000 -0.00223 -0.00233 1.91907 A31 1.85694 -0.00002 0.00000 0.00026 0.00025 1.85720 A32 1.90406 -0.00003 0.00000 -0.00100 -0.00101 1.90305 A33 2.34989 0.00003 0.00000 0.00156 0.00156 2.35146 A34 2.02921 0.00000 0.00000 -0.00057 -0.00056 2.02865 A35 1.75078 0.00021 0.00000 -0.00202 -0.00164 1.74913 A36 1.87564 0.00002 0.00000 0.00313 0.00247 1.87811 A37 1.57155 -0.00033 0.00000 -0.02238 -0.02220 1.54934 A38 1.86371 0.00002 0.00000 0.00282 0.00283 1.86654 A39 2.08364 0.00010 0.00000 0.01645 0.01611 2.09975 A40 2.20911 -0.00004 0.00000 -0.00641 -0.00633 2.20278 A41 1.87616 0.00000 0.00000 0.00108 0.00060 1.87676 A42 1.70286 0.00030 0.00000 0.03478 0.03511 1.73797 A43 1.55995 -0.00028 0.00000 -0.01302 -0.01295 1.54701 A44 1.87098 0.00003 0.00000 -0.00248 -0.00264 1.86834 A45 2.20810 -0.00005 0.00000 -0.00500 -0.00495 2.20315 A46 2.10610 0.00004 0.00000 -0.00123 -0.00132 2.10478 A47 1.90237 -0.00002 0.00000 0.00016 0.00024 1.90262 A48 2.35282 0.00002 0.00000 -0.00044 -0.00048 2.35234 A49 2.02796 0.00000 0.00000 0.00027 0.00023 2.02819 A50 1.88351 0.00001 0.00000 0.00071 0.00068 1.88419 A51 1.74723 0.00053 0.00000 0.06346 0.06382 1.81105 D1 -2.93748 0.00000 0.00000 -0.01207 -0.01202 -2.94951 D2 0.03334 -0.00005 0.00000 -0.01067 -0.01069 0.02264 D3 0.58884 -0.00007 0.00000 -0.00228 -0.00225 0.58659 D4 -2.72352 -0.00012 0.00000 -0.00089 -0.00092 -2.72444 D5 -1.13777 -0.00001 0.00000 -0.00865 -0.00839 -1.14616 D6 1.83305 -0.00006 0.00000 -0.00725 -0.00706 1.82600 D7 -0.54634 0.00006 0.00000 -0.01266 -0.01280 -0.55915 D8 1.55765 0.00009 0.00000 -0.00958 -0.00957 1.54808 D9 -2.70944 0.00008 0.00000 -0.00966 -0.00964 -2.71908 D10 2.96600 0.00000 0.00000 -0.00291 -0.00308 2.96291 D11 -1.21320 0.00003 0.00000 0.00017 0.00015 -1.21305 D12 0.80290 0.00002 0.00000 0.00008 0.00008 0.80298 D13 1.20609 0.00004 0.00000 -0.00992 -0.01022 1.19586 D14 -2.97311 0.00007 0.00000 -0.00684 -0.00699 -2.98010 D15 -0.95701 0.00006 0.00000 -0.00692 -0.00706 -0.96407 D16 0.94741 0.00010 0.00000 0.04234 0.04228 0.98969 D17 -0.98591 -0.00005 0.00000 0.03125 0.03106 -0.95485 D18 -3.09558 -0.00007 0.00000 0.03210 0.03209 -3.06350 D19 3.07208 0.00009 0.00000 0.04108 0.04106 3.11314 D20 1.13877 -0.00006 0.00000 0.02999 0.02984 1.16861 D21 -0.97091 -0.00008 0.00000 0.03084 0.03087 -0.94004 D22 -1.16355 0.00009 0.00000 0.04238 0.04230 -1.12126 D23 -3.09687 -0.00005 0.00000 0.03130 0.03108 -3.06579 D24 1.07664 -0.00007 0.00000 0.03214 0.03211 1.10875 D25 2.95980 -0.00003 0.00000 -0.00351 -0.00369 2.95611 D26 -0.01192 0.00003 0.00000 -0.00354 -0.00359 -0.01551 D27 -0.59703 0.00007 0.00000 0.00824 0.00821 -0.58883 D28 2.71443 0.00013 0.00000 0.00821 0.00831 2.72274 D29 1.17381 -0.00007 0.00000 -0.01884 -0.01908 1.15473 D30 -1.79791 -0.00001 0.00000 -0.01887 -0.01898 -1.81689 D31 2.76090 -0.00011 0.00000 -0.03358 -0.03393 2.72697 D32 -1.51050 -0.00009 0.00000 -0.02960 -0.02973 -1.54024 D33 0.58826 -0.00008 0.00000 -0.02306 -0.02306 0.56520 D34 -0.77957 -0.00001 0.00000 -0.02338 -0.02362 -0.80319 D35 1.23221 0.00001 0.00000 -0.01941 -0.01942 1.21278 D36 -2.95222 0.00002 0.00000 -0.01286 -0.01275 -2.96497 D37 1.00388 -0.00009 0.00000 -0.03429 -0.03442 0.96946 D38 3.01566 -0.00007 0.00000 -0.03032 -0.03021 2.98544 D39 -1.16877 -0.00006 0.00000 -0.02377 -0.02354 -1.19231 D40 0.87498 0.00026 0.00000 0.05337 0.05336 0.92834 D41 -1.06936 0.00015 0.00000 0.05011 0.05015 -1.01921 D42 2.96805 0.00032 0.00000 0.06526 0.06512 3.03318 D43 -1.24669 0.00023 0.00000 0.05213 0.05205 -1.19464 D44 3.09215 0.00012 0.00000 0.04887 0.04884 3.14099 D45 0.84638 0.00029 0.00000 0.06402 0.06382 0.91019 D46 2.98246 0.00026 0.00000 0.05682 0.05655 3.03902 D47 1.03812 0.00015 0.00000 0.05356 0.05334 1.09146 D48 -1.20765 0.00032 0.00000 0.06871 0.06832 -1.13933 D49 -0.00282 0.00001 0.00000 0.00330 0.00337 0.00055 D50 -2.97454 0.00005 0.00000 0.00206 0.00219 -2.97235 D51 2.96969 -0.00005 0.00000 0.00326 0.00319 2.97289 D52 -0.00203 0.00000 0.00000 0.00201 0.00202 -0.00001 D53 -0.57479 -0.00007 0.00000 -0.00798 -0.00808 -0.58287 D54 -2.59574 -0.00007 0.00000 -0.01308 -0.01330 -2.60904 D55 1.63354 -0.00009 0.00000 -0.01778 -0.01806 1.61548 D56 -0.02786 0.00002 0.00000 0.02398 0.02406 -0.00380 D57 -2.11654 -0.00002 0.00000 0.02133 0.02133 -2.09521 D58 2.13608 0.00000 0.00000 0.02144 0.02142 2.15751 D59 -2.20737 0.00009 0.00000 0.03933 0.03939 -2.16798 D60 1.98714 0.00005 0.00000 0.03668 0.03665 2.02379 D61 -0.04342 0.00007 0.00000 0.03679 0.03674 -0.00668 D62 2.05196 0.00004 0.00000 0.03299 0.03305 2.08500 D63 -0.03672 0.00000 0.00000 0.03034 0.03031 -0.00641 D64 -2.06728 0.00002 0.00000 0.03044 0.03041 -2.03688 D65 -0.38230 0.00000 0.00000 0.01830 0.01864 -0.36367 D66 -1.96659 -0.00003 0.00000 0.01138 0.01188 -1.95471 D67 -0.01299 0.00008 0.00000 0.01489 0.01482 0.00183 D68 2.64228 0.00021 0.00000 0.03483 0.03520 2.67748 D69 1.18294 0.00002 0.00000 0.01286 0.01317 1.19611 D70 3.13654 0.00013 0.00000 0.01637 0.01611 -3.13053 D71 -0.49137 0.00026 0.00000 0.03632 0.03649 -0.45488 D72 0.00377 -0.00007 0.00000 -0.01094 -0.01080 -0.00703 D73 3.13907 -0.00012 0.00000 -0.01211 -0.01182 3.12725 D74 0.06700 -0.00015 0.00000 -0.05075 -0.05079 0.01622 D75 1.88233 0.00020 0.00000 -0.01232 -0.01217 1.87016 D76 -1.72482 0.00025 0.00000 -0.03180 -0.03166 -1.75648 D77 -1.79897 -0.00040 0.00000 -0.05095 -0.05115 -1.85012 D78 0.01636 -0.00005 0.00000 -0.01252 -0.01253 0.00383 D79 2.69239 0.00000 0.00000 -0.03200 -0.03202 2.66037 D80 1.87443 -0.00059 0.00000 -0.08140 -0.08149 1.79294 D81 -2.59343 -0.00025 0.00000 -0.04296 -0.04288 -2.63630 D82 0.08261 -0.00020 0.00000 -0.06244 -0.06236 0.02024 D83 2.46479 0.00010 0.00000 -0.01594 -0.01655 2.44824 D84 -1.26778 0.00029 0.00000 0.01313 0.01272 -1.25506 D85 1.92286 0.00013 0.00000 0.02015 0.02000 1.94286 D86 -1.22762 0.00008 0.00000 0.01891 0.01872 -1.20890 D87 -0.01469 0.00001 0.00000 0.00633 0.00640 -0.00830 D88 3.11801 -0.00004 0.00000 0.00508 0.00512 3.12313 D89 -2.72341 -0.00001 0.00000 0.02562 0.02570 -2.69772 D90 0.40929 -0.00005 0.00000 0.02437 0.02442 0.43371 D91 0.00645 0.00004 0.00000 0.00311 0.00297 0.00942 D92 -3.12811 0.00008 0.00000 0.00410 0.00399 -3.12413 Item Value Threshold Converged? Maximum Force 0.001388 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.164281 0.001800 NO RMS Displacement 0.033039 0.001200 NO Predicted change in Energy=-4.565170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369905 1.370770 0.080653 2 6 0 -1.357569 -1.333736 0.312625 3 6 0 -1.081726 -0.574207 1.447463 4 6 0 -1.087861 0.818070 1.327440 5 1 0 -1.206692 2.446752 -0.094589 6 1 0 -1.190993 -2.423413 0.324790 7 1 0 -0.710921 -1.051249 2.367390 8 1 0 -0.721807 1.448248 2.152254 9 6 0 -2.323068 -0.826639 -0.703455 10 1 0 -2.118026 -1.297118 -1.701264 11 1 0 -3.349331 -1.171838 -0.393428 12 6 0 -2.328136 0.690443 -0.835851 13 1 0 -3.358195 1.077537 -0.596457 14 1 0 -2.118683 0.982873 -1.899101 15 6 0 1.462741 -1.102624 0.201382 16 6 0 0.406985 -0.772713 -0.796779 17 6 0 0.395926 0.628816 -0.934510 18 6 0 1.447134 1.164892 -0.026762 19 8 0 2.063241 0.091291 0.646656 20 1 0 0.126932 -1.499129 -1.563945 21 1 0 0.089068 1.188177 -1.821595 22 8 0 1.897797 -2.137040 0.681456 23 8 0 1.870261 2.279441 0.235074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714464 0.000000 3 C 2.394609 1.393137 0.000000 4 C 1.392661 2.394339 1.397454 0.000000 5 H 1.102309 3.805349 3.394074 2.165385 0.000000 6 H 3.806236 1.102402 2.166079 3.394577 4.888214 7 H 3.395527 2.172558 1.100605 2.172080 4.306175 8 H 2.171995 3.395271 2.171773 1.100653 2.506078 9 C 2.520308 1.490555 2.496217 2.890560 3.511710 10 H 3.294320 2.152995 3.392787 3.835141 4.174745 11 H 3.256952 2.119396 2.981288 3.469203 4.215970 12 C 1.490313 2.521567 2.892473 2.496878 2.211725 13 H 2.120793 3.262388 3.476806 2.987159 2.599151 14 H 2.151874 3.292067 3.833962 3.391212 2.496184 15 C 3.762464 2.831949 2.882058 3.385653 4.451016 16 C 2.919203 2.158512 2.700424 3.045893 3.669058 17 C 2.167767 2.912336 3.050331 2.711801 2.564907 18 C 2.826593 3.771562 3.404840 2.894883 2.947975 19 O 3.707278 3.720781 3.312853 3.304712 4.097573 20 H 3.630640 2.398460 3.374154 3.899390 4.416734 21 H 2.404265 3.606619 3.894034 3.382095 2.499111 22 O 4.831519 3.373239 3.450620 4.250192 5.590282 23 O 3.368709 4.845611 4.281054 3.475537 3.099082 6 7 8 9 10 6 H 0.000000 7 H 2.507093 0.000000 8 H 4.306915 2.508763 0.000000 9 C 2.211010 3.475565 3.986756 0.000000 10 H 2.496563 4.312116 4.933160 1.122059 0.000000 11 H 2.596286 3.820715 4.499915 1.126275 1.800623 12 C 3.512304 3.988687 3.476109 1.522857 2.177954 13 H 4.219255 4.508235 3.826667 2.169983 2.897862 14 H 4.172419 4.931773 4.310605 2.178457 2.288557 15 C 2.966820 3.069045 3.883954 3.902211 4.059530 16 C 2.556611 3.367382 3.860523 2.732180 2.732906 17 C 3.663366 3.866558 3.383623 3.092679 3.258388 18 C 4.467575 3.911578 3.087508 4.317236 4.644977 19 O 4.125211 3.458655 3.444510 4.680288 4.992334 20 H 2.481641 4.044500 4.818456 2.682384 2.258208 21 H 4.391936 4.816909 4.064066 3.335884 3.326023 22 O 3.122474 3.290399 4.677592 4.631504 4.744435 23 O 5.612144 4.722581 3.329456 5.302130 5.696281 11 12 13 14 15 11 H 0.000000 12 C 2.169486 0.000000 13 H 2.258537 1.126132 0.000000 14 H 2.902469 1.122447 1.800621 0.000000 15 C 4.849189 4.319918 5.350802 4.646280 0.000000 16 C 3.798934 3.102135 4.200016 3.267444 1.489896 17 C 4.190713 2.726545 3.795927 2.716441 2.329427 18 C 5.347974 3.890037 4.839770 4.031604 2.279017 19 O 5.654485 4.673435 5.648892 4.976372 1.408652 20 H 3.682612 3.369229 4.440873 3.363844 2.248996 21 H 4.408165 2.657499 3.660168 2.218630 3.350699 22 O 5.442366 5.306166 6.292220 5.703091 1.220558 23 O 6.288917 4.615011 5.428883 4.706109 3.406695 16 17 18 19 20 16 C 0.000000 17 C 1.408324 0.000000 18 C 2.330053 1.488765 0.000000 19 O 2.360761 2.359864 1.409148 0.000000 20 H 1.093002 2.235329 3.347069 3.341479 0.000000 21 H 2.235265 1.092688 2.250847 3.345562 2.699895 22 O 2.503815 3.537927 3.406967 2.234736 2.929969 23 O 3.538579 2.503228 1.220580 2.234870 4.533570 21 22 23 21 H 0.000000 22 O 4.538044 0.000000 23 O 2.931450 4.439068 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 -1.295938 -1.355051 -0.316166 2 6 0 -1.309072 1.359109 -0.277716 3 6 0 -0.846231 0.719023 -1.425278 4 6 0 -0.839349 -0.678283 -1.444445 5 1 0 -1.137269 -2.441980 -0.223991 6 1 0 -1.167105 2.445689 -0.157382 7 1 0 -0.350143 1.288420 -2.225912 8 1 0 -0.337610 -1.220071 -2.260632 9 6 0 -2.406735 0.745933 0.522849 10 1 0 -2.367041 1.115584 1.581527 11 1 0 -3.381131 1.113102 0.093623 12 6 0 -2.397885 -0.776779 0.503801 13 1 0 -3.370369 -1.145304 0.071783 14 1 0 -2.346690 -1.172703 1.552853 15 6 0 1.465668 1.138169 0.243762 16 6 0 0.277585 0.702434 1.030135 17 6 0 0.277107 -0.705885 1.026714 18 6 0 1.466341 -1.140848 0.243802 19 8 0 2.153763 -0.000838 -0.218286 20 1 0 -0.132543 1.346361 1.812315 21 1 0 -0.148938 -1.353440 1.796861 22 8 0 1.945572 2.218540 -0.059972 23 8 0 1.949402 -2.220526 -0.057466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579398 0.8588738 0.6513816 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 468.6791028741 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= 0.999945 0.009835 -0.002331 0.002899 Ang= 1.20 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) = -0.514885493174E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.88D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.88D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.60D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.27D-05 Max=6.40D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.35D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.73D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.76D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=6.19D-08 Max=1.09D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.55D-09 Max=3.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.91 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 0.000007213 0.000026093 -0.000091318 2 6 -0.000105774 -0.000125917 0.000089949 3 6 -0.000043192 0.000087205 -0.000037544 4 6 -0.000008557 0.000029969 0.000030155 5 1 -0.000035459 0.000018053 -0.000018739 6 1 0.000018646 0.000003098 0.000070244 7 1 0.000001237 -0.000004051 0.000003590 8 1 0.000020027 -0.000003323 -0.000009241 9 6 -0.000181741 -0.000013447 0.000105381 10 1 0.000285778 -0.000108057 -0.000076418 11 1 -0.000012339 -0.000015562 -0.000062153 12 6 -0.000026533 0.000029660 0.000033306 13 1 0.000007745 -0.000002587 0.000034873 14 1 -0.000038043 0.000011544 -0.000012035 15 6 -0.000014017 -0.000076966 0.000010202 16 6 0.000388348 0.000093954 -0.000229406 17 6 0.000029373 -0.000071326 0.000222233 18 6 -0.000017557 0.000003064 -0.000013228 19 8 0.000003630 0.000016104 0.000024084 20 1 -0.000435518 0.000101093 -0.000002882 21 1 0.000097435 0.000005278 -0.000043826 22 8 0.000061790 -0.000027678 -0.000042343 23 8 -0.000002492 0.000023800 0.000015117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435518 RMS 0.000101573 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157284 RMS 0.000034005 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 --- -0.06378 0.00106 0.00305 0.00799 0.00816 Eigenvalues --- 0.01016 0.01076 0.01143 0.01374 0.01642 Eigenvalues --- 0.01860 0.02137 0.02310 0.02373 0.02554 Eigenvalues --- 0.03255 0.03332 0.03446 0.03579 0.03626 Eigenvalues --- 0.03789 0.03843 0.04189 0.04489 0.04902 Eigenvalues --- 0.05025 0.05659 0.05818 0.06446 0.07835 Eigenvalues --- 0.08505 0.08686 0.11027 0.11106 0.11527 Eigenvalues --- 0.12525 0.14152 0.16000 0.16613 0.24129 Eigenvalues --- 0.29262 0.29776 0.30968 0.31695 0.32910 Eigenvalues --- 0.33886 0.34751 0.35175 0.35402 0.35783 Eigenvalues --- 0.36192 0.37275 0.37625 0.38909 0.39585 Eigenvalues --- 0.40077 0.42469 0.49491 0.53582 0.60495 Eigenvalues --- 0.67129 1.17464 1.183371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 D79 1 0.56936 0.54497 -0.14157 -0.13083 0.12790 R9 R5 R1 D27 D3 1 0.12550 -0.12441 -0.12408 0.11675 -0.11614 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06031 -0.12408 0.00015 -0.06378 2 R2 -0.00464 -0.00235 -0.00002 0.00106 3 R3 0.03290 -0.01148 -0.00031 0.00305 4 R4 -0.42117 0.56936 -0.00007 0.00799 5 R5 0.06131 -0.12441 0.00001 0.00816 6 R6 -0.00469 -0.00231 0.00002 0.01016 7 R7 0.03866 -0.01320 -0.00003 0.01076 8 R8 -0.43843 0.54497 0.00000 0.01143 9 R9 -0.04375 0.12550 -0.00002 0.01374 10 R10 -0.00723 0.00024 0.00001 0.01642 11 R11 -0.00725 0.00034 0.00006 0.01860 12 R12 -0.01674 0.00162 0.00000 0.02137 13 R13 -0.01632 0.00153 0.00005 0.02310 14 R14 0.02240 0.00606 -0.00006 0.02373 15 R15 0.12323 0.05475 0.00002 0.02554 16 R16 -0.01601 0.00120 0.00001 0.03255 17 R17 -0.01305 -0.00072 0.00004 0.03332 18 R18 0.01430 0.01203 0.00001 0.03446 19 R19 -0.00258 0.00179 0.00003 0.03579 20 R20 -0.01147 -0.00408 0.00006 0.03626 21 R21 0.06948 -0.14157 0.00003 0.03789 22 R22 0.00900 -0.00379 -0.00006 0.03843 23 R23 0.01448 0.01045 0.00003 0.04189 24 R24 0.00205 -0.00672 -0.00003 0.04489 25 R25 -0.00304 0.00200 -0.00001 0.04902 26 R26 -0.01149 -0.00420 -0.00006 0.05025 27 A1 -0.02827 0.01836 0.00005 0.05659 28 A2 -0.02290 0.02853 0.00003 0.05818 29 A3 0.02476 -0.03510 0.00003 0.06446 30 A4 -0.01144 -0.00188 0.00002 0.07835 31 A5 0.06051 -0.02389 -0.00005 0.08505 32 A6 0.07970 -0.05885 -0.00003 0.08686 33 A7 -0.02715 0.01908 -0.00003 0.11027 34 A8 -0.02962 0.02864 -0.00001 0.11106 35 A9 0.03510 -0.03031 -0.00003 0.11527 36 A10 -0.00474 -0.00065 -0.00001 0.12525 37 A11 0.04964 -0.02974 0.00002 0.14152 38 A12 0.07331 -0.06072 0.00002 0.16000 39 A13 -0.01759 0.01495 0.00002 0.16613 40 A14 0.00371 0.02275 -0.00004 0.24129 41 A15 0.01982 -0.03680 0.00010 0.29262 42 A16 -0.01889 0.01628 -0.00001 0.29776 43 A17 0.00566 0.02223 -0.00003 0.30968 44 A18 0.01974 -0.03744 -0.00001 0.31695 45 A19 0.00239 0.00464 0.00001 0.32910 46 A20 0.00238 -0.02387 -0.00003 0.33886 47 A21 -0.01736 0.01866 0.00005 0.34751 48 A22 0.00714 0.00671 -0.00001 0.35175 49 A23 -0.00300 0.00531 -0.00002 0.35402 50 A24 0.01035 -0.01312 0.00002 0.35783 51 A25 -0.05744 0.06664 -0.00001 0.36192 52 A26 -0.02982 0.01399 -0.00003 0.37275 53 A27 0.00990 -0.01635 -0.00004 0.37625 54 A28 0.00045 0.00454 0.00001 0.38909 55 A29 0.00872 -0.01419 -0.00005 0.39585 56 A30 0.01129 0.00845 0.00002 0.40077 57 A31 0.00144 0.00198 0.00005 0.42469 58 A32 -0.00112 -0.01246 -0.00004 0.49491 59 A33 -0.02565 0.00466 0.00001 0.53582 60 A34 0.02678 0.00781 0.00003 0.60495 61 A35 0.03909 -0.02233 0.00006 0.67129 62 A36 0.01023 -0.01092 -0.00001 1.17464 63 A37 0.11149 -0.08186 0.00005 1.18337 64 A38 -0.00958 0.01918 0.000001000.00000 65 A39 -0.01697 0.00464 0.000001000.00000 66 A40 -0.05775 0.03619 0.000001000.00000 67 A41 0.02036 -0.01844 0.000001000.00000 68 A42 0.03845 -0.02783 0.000001000.00000 69 A43 0.11168 -0.08398 0.000001000.00000 70 A44 -0.00879 0.02322 0.000001000.00000 71 A45 -0.06364 0.03984 0.000001000.00000 72 A46 -0.01396 0.00218 0.000001000.00000 73 A47 -0.00158 -0.01418 0.000001000.00000 74 A48 -0.02559 0.00587 0.000001000.00000 75 A49 0.02718 0.00828 0.000001000.00000 76 A50 0.02109 -0.01534 0.000001000.00000 77 A51 -0.08017 0.05440 0.000001000.00000 78 D1 -0.05034 0.01334 0.000001000.00000 79 D2 -0.00510 0.01676 0.000001000.00000 80 D3 0.13292 -0.11614 0.000001000.00000 81 D4 0.17816 -0.11272 0.000001000.00000 82 D5 0.02930 -0.03197 0.000001000.00000 83 D6 0.07454 -0.02855 0.000001000.00000 84 D7 -0.13761 0.10729 0.000001000.00000 85 D8 -0.13843 0.08685 0.000001000.00000 86 D9 -0.13098 0.08248 0.000001000.00000 87 D10 0.04270 -0.02171 0.000001000.00000 88 D11 0.04189 -0.04215 0.000001000.00000 89 D12 0.04933 -0.04652 0.000001000.00000 90 D13 -0.06503 0.03621 0.000001000.00000 91 D14 -0.06584 0.01577 0.000001000.00000 92 D15 -0.05839 0.01140 0.000001000.00000 93 D16 0.00487 0.00196 0.000001000.00000 94 D17 -0.00734 -0.00649 0.000001000.00000 95 D18 -0.01631 0.00864 0.000001000.00000 96 D19 -0.00476 0.00717 0.000001000.00000 97 D20 -0.01697 -0.00127 0.000001000.00000 98 D21 -0.02594 0.01385 0.000001000.00000 99 D22 0.00927 -0.01038 0.000001000.00000 100 D23 -0.00294 -0.01882 0.000001000.00000 101 D24 -0.01191 -0.00370 0.000001000.00000 102 D25 0.04157 -0.01567 0.000001000.00000 103 D26 0.00023 -0.01803 0.000001000.00000 104 D27 -0.13275 0.11675 0.000001000.00000 105 D28 -0.17409 0.11439 0.000001000.00000 106 D29 -0.03199 0.03344 0.000001000.00000 107 D30 -0.07333 0.03108 0.000001000.00000 108 D31 0.09808 -0.09019 0.000001000.00000 109 D32 0.10912 -0.09309 0.000001000.00000 110 D33 0.11297 -0.11450 0.000001000.00000 111 D34 -0.07460 0.04149 0.000001000.00000 112 D35 -0.06357 0.03859 0.000001000.00000 113 D36 -0.05972 0.01717 0.000001000.00000 114 D37 0.01885 -0.02393 0.000001000.00000 115 D38 0.02988 -0.02683 0.000001000.00000 116 D39 0.03373 -0.04824 0.000001000.00000 117 D40 0.01091 0.00520 0.000001000.00000 118 D41 0.00202 -0.00313 0.000001000.00000 119 D42 0.01873 -0.00800 0.000001000.00000 120 D43 0.01963 -0.00074 0.000001000.00000 121 D44 0.01074 -0.00908 0.000001000.00000 122 D45 0.02746 -0.01394 0.000001000.00000 123 D46 0.00071 0.01762 0.000001000.00000 124 D47 -0.00818 0.00929 0.000001000.00000 125 D48 0.00854 0.00442 0.000001000.00000 126 D49 0.00942 0.00182 0.000001000.00000 127 D50 -0.03423 -0.00756 0.000001000.00000 128 D51 0.04897 0.01017 0.000001000.00000 129 D52 0.00533 0.00078 0.000001000.00000 130 D53 0.04524 -0.05523 0.000001000.00000 131 D54 0.03727 -0.03313 0.000001000.00000 132 D55 0.02252 -0.02416 0.000001000.00000 133 D56 0.01605 0.00509 0.000001000.00000 134 D57 0.01672 0.02671 0.000001000.00000 135 D58 0.00357 0.02773 0.000001000.00000 136 D59 0.02794 -0.01877 0.000001000.00000 137 D60 0.02861 0.00285 0.000001000.00000 138 D61 0.01546 0.00386 0.000001000.00000 139 D62 0.01509 -0.02231 0.000001000.00000 140 D63 0.01576 -0.00068 0.000001000.00000 141 D64 0.00261 0.00033 0.000001000.00000 142 D65 0.08890 -0.05744 0.000001000.00000 143 D66 -0.02784 -0.00170 0.000001000.00000 144 D67 -0.00400 -0.01651 0.000001000.00000 145 D68 -0.17908 0.10729 0.000001000.00000 146 D69 -0.02833 -0.00349 0.000001000.00000 147 D70 -0.00449 -0.01830 0.000001000.00000 148 D71 -0.17956 0.10550 0.000001000.00000 149 D72 0.00452 0.03639 0.000001000.00000 150 D73 0.00462 0.03781 0.000001000.00000 151 D74 -0.00196 -0.00126 0.000001000.00000 152 D75 0.04605 -0.03049 0.000001000.00000 153 D76 -0.13661 0.10631 0.000001000.00000 154 D77 -0.04624 0.02033 0.000001000.00000 155 D78 0.00177 -0.00890 0.000001000.00000 156 D79 -0.18089 0.12790 0.000001000.00000 157 D80 0.12687 -0.10160 0.000001000.00000 158 D81 0.17488 -0.13083 0.000001000.00000 159 D82 -0.00778 0.00597 0.000001000.00000 160 D83 0.08750 -0.08766 0.000001000.00000 161 D84 -0.10682 0.05429 0.000001000.00000 162 D85 0.03581 0.00749 0.000001000.00000 163 D86 0.03725 0.00305 0.000001000.00000 164 D87 0.00101 0.03158 0.000001000.00000 165 D88 0.00245 0.02714 0.000001000.00000 166 D89 0.18800 -0.10806 0.000001000.00000 167 D90 0.18944 -0.11249 0.000001000.00000 168 D91 -0.00336 -0.04209 0.000001000.00000 169 D92 -0.00419 -0.03860 0.000001000.00000 RFO step: Lambda0=3.704975725D-07 Lambda=-3.27418932D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00903007 RMS(Int)= 0.00004890 Iteration 2 RMS(Cart)= 0.00005588 RMS(Int)= 0.00001928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63175 0.00001 0.00000 0.00073 0.00073 2.63248 R2 2.08306 0.00002 0.00000 0.00010 0.00010 2.08317 R3 2.81628 0.00003 0.00000 0.00041 0.00040 2.81669 R4 4.09649 0.00009 0.00000 -0.01008 -0.01007 4.08642 R5 2.63265 0.00002 0.00000 -0.00016 -0.00016 2.63249 R6 2.08324 0.00000 0.00000 -0.00007 -0.00007 2.08317 R7 2.81674 0.00003 0.00000 -0.00004 -0.00003 2.81671 R8 4.07900 0.00016 0.00000 0.00712 0.00709 4.08608 R9 2.64081 0.00001 0.00000 -0.00041 -0.00040 2.64040 R10 2.07984 0.00001 0.00000 0.00005 0.00005 2.07989 R11 2.07993 0.00000 0.00000 -0.00004 -0.00004 2.07989 R12 2.12038 0.00013 0.00000 0.00070 0.00070 2.12109 R13 2.12835 0.00000 0.00000 -0.00030 -0.00030 2.12805 R14 2.87778 0.00006 0.00000 0.00021 0.00019 2.87798 R15 4.26739 -0.00013 0.00000 -0.05037 -0.05036 4.21703 R16 2.12808 0.00000 0.00000 -0.00003 -0.00003 2.12805 R17 2.12112 0.00001 0.00000 -0.00003 -0.00003 2.12109 R18 2.81549 0.00004 0.00000 -0.00125 -0.00125 2.81425 R19 2.66197 0.00003 0.00000 0.00058 0.00057 2.66254 R20 2.30652 0.00003 0.00000 0.00002 0.00002 2.30654 R21 2.66135 -0.00003 0.00000 0.00031 0.00033 2.66167 R22 2.06547 0.00004 0.00000 -0.00013 -0.00012 2.06536 R23 2.81336 0.00000 0.00000 0.00086 0.00087 2.81422 R24 2.06488 0.00001 0.00000 0.00045 0.00045 2.06533 R25 2.66290 0.00002 0.00000 -0.00035 -0.00035 2.66255 R26 2.30656 0.00002 0.00000 -0.00002 -0.00002 2.30654 A1 2.09408 0.00001 0.00000 -0.00016 -0.00016 2.09392 A2 2.09394 -0.00001 0.00000 -0.00091 -0.00090 2.09304 A3 1.68952 -0.00001 0.00000 -0.00088 -0.00088 1.68864 A4 2.02977 0.00000 0.00000 -0.00068 -0.00069 2.02908 A5 1.71028 0.00000 0.00000 0.00079 0.00081 1.71109 A6 1.65040 0.00003 0.00000 0.00474 0.00471 1.65511 A7 2.09439 0.00001 0.00000 -0.00048 -0.00049 2.09390 A8 2.09216 -0.00001 0.00000 0.00090 0.00089 2.09306 A9 1.68616 -0.00001 0.00000 0.00250 0.00251 1.68867 A10 2.02826 0.00000 0.00000 0.00079 0.00080 2.02907 A11 1.71031 0.00001 0.00000 0.00079 0.00080 1.71110 A12 1.66166 0.00000 0.00000 -0.00651 -0.00654 1.65512 A13 2.06274 0.00001 0.00000 0.00052 0.00052 2.06326 A14 2.10746 -0.00001 0.00000 -0.00030 -0.00029 2.10716 A15 2.10029 -0.00001 0.00000 -0.00016 -0.00016 2.10013 A16 2.06369 0.00000 0.00000 -0.00042 -0.00042 2.06327 A17 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A18 2.09972 0.00000 0.00000 0.00040 0.00040 2.10012 A19 1.92323 -0.00003 0.00000 -0.00195 -0.00191 1.92131 A20 1.87372 0.00001 0.00000 0.00176 0.00174 1.87546 A21 1.98268 -0.00001 0.00000 -0.00067 -0.00068 1.98201 A22 1.85749 0.00001 0.00000 0.00023 0.00025 1.85774 A23 1.91878 0.00001 0.00000 0.00010 0.00004 1.91882 A24 1.90311 0.00001 0.00000 0.00066 0.00068 1.90379 A25 1.73665 0.00003 0.00000 0.00783 0.00779 1.74445 A26 1.98140 0.00000 0.00000 0.00059 0.00058 1.98198 A27 1.87598 0.00001 0.00000 -0.00051 -0.00051 1.87547 A28 1.92157 -0.00001 0.00000 -0.00028 -0.00027 1.92130 A29 1.90392 0.00000 0.00000 -0.00014 -0.00012 1.90380 A30 1.91907 0.00000 0.00000 -0.00018 -0.00019 1.91888 A31 1.85720 0.00000 0.00000 0.00051 0.00051 1.85771 A32 1.90305 -0.00001 0.00000 -0.00032 -0.00032 1.90273 A33 2.35146 0.00001 0.00000 0.00057 0.00057 2.35202 A34 2.02865 0.00001 0.00000 -0.00025 -0.00025 2.02840 A35 1.74913 0.00002 0.00000 -0.00333 -0.00329 1.74585 A36 1.87811 0.00000 0.00000 -0.00048 -0.00054 1.87758 A37 1.54934 -0.00005 0.00000 -0.00268 -0.00268 1.54666 A38 1.86654 0.00000 0.00000 0.00093 0.00093 1.86746 A39 2.09975 0.00002 0.00000 0.00353 0.00350 2.10325 A40 2.20278 -0.00001 0.00000 -0.00108 -0.00106 2.20172 A41 1.87676 0.00001 0.00000 0.00087 0.00081 1.87757 A42 1.73797 0.00003 0.00000 0.00773 0.00777 1.74573 A43 1.54701 -0.00002 0.00000 -0.00039 -0.00037 1.54663 A44 1.86834 0.00002 0.00000 -0.00085 -0.00086 1.86748 A45 2.20315 -0.00002 0.00000 -0.00143 -0.00142 2.20172 A46 2.10478 -0.00001 0.00000 -0.00145 -0.00147 2.10330 A47 1.90262 -0.00001 0.00000 0.00010 0.00011 1.90273 A48 2.35234 0.00000 0.00000 -0.00030 -0.00030 2.35203 A49 2.02819 0.00001 0.00000 0.00020 0.00020 2.02839 A50 1.88419 0.00000 0.00000 0.00014 0.00014 1.88433 A51 1.81105 0.00010 0.00000 0.01442 0.01441 1.82546 D1 -2.94951 -0.00001 0.00000 -0.00403 -0.00403 -2.95354 D2 0.02264 -0.00002 0.00000 -0.00413 -0.00413 0.01851 D3 0.58659 0.00001 0.00000 0.00115 0.00115 0.58774 D4 -2.72444 0.00000 0.00000 0.00105 0.00105 -2.72340 D5 -1.14616 -0.00002 0.00000 -0.00369 -0.00365 -1.14981 D6 1.82600 -0.00002 0.00000 -0.00378 -0.00376 1.82224 D7 -0.55915 -0.00002 0.00000 -0.00317 -0.00318 -0.56233 D8 1.54808 -0.00001 0.00000 -0.00333 -0.00333 1.54475 D9 -2.71908 -0.00001 0.00000 -0.00315 -0.00315 -2.72223 D10 2.96291 0.00000 0.00000 0.00171 0.00169 2.96460 D11 -1.21305 0.00001 0.00000 0.00155 0.00154 -1.21150 D12 0.80298 0.00001 0.00000 0.00173 0.00172 0.80470 D13 1.19586 -0.00001 0.00000 -0.00152 -0.00155 1.19431 D14 -2.98010 -0.00001 0.00000 -0.00168 -0.00170 -2.98180 D15 -0.96407 -0.00001 0.00000 -0.00150 -0.00152 -0.96559 D16 0.98969 0.00004 0.00000 0.01418 0.01418 1.00387 D17 -0.95485 0.00000 0.00000 0.01171 0.01170 -0.94315 D18 -3.06350 0.00001 0.00000 0.01269 0.01269 -3.05081 D19 3.11314 0.00004 0.00000 0.01399 0.01399 3.12713 D20 1.16861 0.00000 0.00000 0.01152 0.01151 1.18011 D21 -0.94004 0.00001 0.00000 0.01250 0.01250 -0.92755 D22 -1.12126 0.00004 0.00000 0.01437 0.01436 -1.10689 D23 -3.06579 0.00000 0.00000 0.01190 0.01188 -3.05391 D24 1.10875 0.00002 0.00000 0.01288 0.01287 1.12162 D25 2.95611 -0.00001 0.00000 -0.00248 -0.00250 2.95361 D26 -0.01551 0.00000 0.00000 -0.00290 -0.00290 -0.01841 D27 -0.58883 -0.00001 0.00000 0.00110 0.00110 -0.58773 D28 2.72274 0.00000 0.00000 0.00068 0.00069 2.72344 D29 1.15473 -0.00002 0.00000 -0.00484 -0.00487 1.14986 D30 -1.81689 -0.00001 0.00000 -0.00526 -0.00527 -1.82216 D31 2.72697 -0.00003 0.00000 -0.00506 -0.00511 2.72186 D32 -1.54024 -0.00003 0.00000 -0.00483 -0.00484 -1.54508 D33 0.56520 -0.00001 0.00000 -0.00319 -0.00319 0.56200 D34 -0.80319 -0.00002 0.00000 -0.00190 -0.00193 -0.80513 D35 1.21278 -0.00002 0.00000 -0.00166 -0.00166 1.21112 D36 -2.96497 0.00000 0.00000 -0.00003 -0.00002 -2.96499 D37 0.96946 -0.00002 0.00000 -0.00425 -0.00429 0.96518 D38 2.98544 -0.00001 0.00000 -0.00401 -0.00402 2.98143 D39 -1.19231 0.00000 0.00000 -0.00238 -0.00237 -1.19468 D40 0.92834 0.00006 0.00000 0.01457 0.01457 0.94291 D41 -1.01921 0.00005 0.00000 0.01508 0.01507 -1.00414 D42 3.03318 0.00007 0.00000 0.01737 0.01735 3.05053 D43 -1.19464 0.00005 0.00000 0.01430 0.01430 -1.18034 D44 3.14099 0.00004 0.00000 0.01481 0.01480 -3.12739 D45 0.91019 0.00006 0.00000 0.01710 0.01708 0.92728 D46 3.03902 0.00005 0.00000 0.01469 0.01468 3.05369 D47 1.09146 0.00004 0.00000 0.01520 0.01518 1.10664 D48 -1.13933 0.00006 0.00000 0.01749 0.01746 -1.12187 D49 0.00055 0.00000 0.00000 -0.00048 -0.00047 0.00008 D50 -2.97235 0.00001 0.00000 -0.00035 -0.00033 -2.97268 D51 2.97289 -0.00001 0.00000 -0.00008 -0.00008 2.97281 D52 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D53 -0.58287 -0.00002 0.00000 -0.00676 -0.00678 -0.58965 D54 -2.60904 -0.00003 0.00000 -0.00797 -0.00801 -2.61705 D55 1.61548 -0.00005 0.00000 -0.00895 -0.00898 1.60649 D56 -0.00380 0.00002 0.00000 0.00401 0.00402 0.00022 D57 -2.09521 0.00000 0.00000 0.00437 0.00437 -2.09083 D58 2.15751 0.00000 0.00000 0.00394 0.00394 2.16144 D59 -2.16798 0.00006 0.00000 0.00698 0.00699 -2.16099 D60 2.02379 0.00005 0.00000 0.00735 0.00735 2.03114 D61 -0.00668 0.00005 0.00000 0.00691 0.00691 0.00023 D62 2.08500 0.00004 0.00000 0.00626 0.00627 2.09127 D63 -0.00641 0.00002 0.00000 0.00663 0.00663 0.00022 D64 -2.03688 0.00002 0.00000 0.00619 0.00619 -2.03069 D65 -0.36367 0.00003 0.00000 0.01178 0.01184 -0.35182 D66 -1.95471 0.00001 0.00000 0.00539 0.00542 -1.94929 D67 0.00183 0.00002 0.00000 0.00382 0.00381 0.00564 D68 2.67748 0.00004 0.00000 0.00975 0.00978 2.68726 D69 1.19611 0.00002 0.00000 0.00629 0.00631 1.20243 D70 -3.13053 0.00003 0.00000 0.00472 0.00470 -3.12583 D71 -0.45488 0.00005 0.00000 0.01065 0.01067 -0.44421 D72 -0.00703 -0.00001 0.00000 -0.00219 -0.00217 -0.00920 D73 3.12725 -0.00002 0.00000 -0.00290 -0.00287 3.12438 D74 0.01622 -0.00004 0.00000 -0.01606 -0.01606 0.00016 D75 1.87016 0.00001 0.00000 -0.00735 -0.00733 1.86283 D76 -1.75648 -0.00001 0.00000 -0.01558 -0.01555 -1.77203 D77 -1.85012 -0.00007 0.00000 -0.01250 -0.01252 -1.86264 D78 0.00383 -0.00002 0.00000 -0.00379 -0.00379 0.00003 D79 2.66037 -0.00004 0.00000 -0.01201 -0.01201 2.64836 D80 1.79294 -0.00010 0.00000 -0.02053 -0.02055 1.77238 D81 -2.63630 -0.00005 0.00000 -0.01182 -0.01183 -2.64813 D82 0.02024 -0.00008 0.00000 -0.02004 -0.02005 0.00020 D83 2.44824 -0.00002 0.00000 -0.01093 -0.01099 2.43725 D84 -1.25506 0.00001 0.00000 -0.00284 -0.00287 -1.25793 D85 1.94286 0.00004 0.00000 0.00635 0.00633 1.94919 D86 -1.20890 0.00002 0.00000 0.00636 0.00634 -1.20256 D87 -0.00830 0.00001 0.00000 0.00259 0.00260 -0.00569 D88 3.12313 -0.00001 0.00000 0.00261 0.00262 3.12575 D89 -2.69772 0.00003 0.00000 0.01026 0.01026 -2.68745 D90 0.43371 0.00002 0.00000 0.01027 0.01028 0.44398 D91 0.00942 0.00000 0.00000 -0.00018 -0.00020 0.00922 D92 -3.12413 0.00001 0.00000 -0.00019 -0.00021 -3.12433 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.046820 0.001800 NO RMS Displacement 0.009028 0.001200 NO Predicted change in Energy=-1.635737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371551 1.371736 0.074959 2 6 0 -1.356647 -1.331672 0.319815 3 6 0 -1.082670 -0.566351 1.451106 4 6 0 -1.090296 0.825173 1.325057 5 1 0 -1.213032 2.447880 -0.103904 6 1 0 -1.186312 -2.420663 0.337134 7 1 0 -0.712352 -1.038811 2.373621 8 1 0 -0.726002 1.459701 2.147281 9 6 0 -2.320717 -0.831190 -0.700870 10 1 0 -2.108449 -1.304448 -1.696269 11 1 0 -3.347237 -1.178869 -0.395076 12 6 0 -2.329198 0.685548 -0.838126 13 1 0 -3.359759 1.071089 -0.598458 14 1 0 -2.121437 0.974811 -1.902557 15 6 0 1.462646 -1.109406 0.189436 16 6 0 0.404341 -0.767953 -0.801130 17 6 0 0.396597 0.634764 -0.928369 18 6 0 1.450133 1.160460 -0.016507 19 8 0 2.065589 0.079592 0.645391 20 1 0 0.112110 -1.486758 -1.570831 21 1 0 0.097117 1.200100 -1.814482 22 8 0 1.899314 -2.149016 0.656680 23 8 0 1.874985 2.271889 0.255547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714515 0.000000 3 C 2.394454 1.393054 0.000000 4 C 1.393047 2.394459 1.397242 0.000000 5 H 1.102364 3.805940 3.394206 2.165680 0.000000 6 H 3.805961 1.102367 2.165675 3.394209 4.888551 7 H 3.395456 2.172326 1.100631 2.171811 4.306486 8 H 2.172324 3.395454 2.171810 1.100631 2.506298 9 C 2.521053 1.490541 2.496778 2.891686 3.512212 10 H 3.292754 2.151870 3.391605 3.834101 4.173412 11 H 3.260345 2.120583 2.985269 3.474021 4.218165 12 C 1.490526 2.521084 2.891655 2.496745 2.211498 13 H 2.120578 3.260207 3.473767 2.985105 2.597802 14 H 2.151847 3.292979 3.834224 3.391627 2.496053 15 C 3.768533 2.831044 2.892292 3.398491 4.460895 16 C 2.915406 2.162262 2.706366 3.048386 3.666551 17 C 2.162439 2.915253 3.048411 2.706480 2.560866 18 C 2.831060 3.768534 3.398655 2.892402 2.959313 19 O 3.716041 3.716095 3.313299 3.313222 4.113342 20 H 3.616747 2.399133 3.377388 3.895762 4.403322 21 H 2.399257 3.616424 3.895678 3.377458 2.489884 22 O 4.840729 3.373841 3.468165 4.269695 5.603270 23 O 3.373853 4.840787 4.269975 3.468389 3.113844 6 7 8 9 10 6 H 0.000000 7 H 2.506278 0.000000 8 H 4.306476 2.508779 0.000000 9 C 2.211504 3.475980 3.987889 0.000000 10 H 2.496197 4.310877 4.931994 1.122431 0.000000 11 H 2.597649 3.824647 4.505164 1.126115 1.800963 12 C 3.512260 3.987847 3.475947 1.522959 2.178354 13 H 4.218002 4.504853 3.824498 2.169968 2.900715 14 H 4.173718 4.932128 4.310864 2.178395 2.288613 15 C 2.959423 3.083222 3.901749 3.896650 4.043099 16 C 2.560718 3.376301 3.864356 2.727635 2.720886 17 C 3.666433 3.864422 3.376444 3.095896 3.259674 18 C 4.460980 3.902030 3.083356 4.319065 4.643370 19 O 4.113533 3.457536 3.457362 4.677779 4.982122 20 H 2.489660 4.054515 4.817510 2.665567 2.231559 21 H 4.403018 4.817485 4.054687 3.348461 3.339350 22 O 3.113999 3.316811 4.704998 4.624745 4.723540 23 O 5.603413 4.705451 3.317143 5.305444 5.698028 11 12 13 14 15 11 H 0.000000 12 C 2.169964 0.000000 13 H 2.259166 1.126117 0.000000 14 H 2.900590 1.122431 1.800940 0.000000 15 C 4.845767 4.319239 5.350788 4.643926 0.000000 16 C 3.795797 3.096171 4.194235 3.260356 1.489235 17 C 4.194039 2.727761 3.795976 2.721244 2.329824 18 C 5.350751 3.896658 4.845793 4.043236 2.279224 19 O 5.653758 4.677837 5.653727 4.982433 1.408954 20 H 3.666644 3.348993 4.420629 3.340373 2.250529 21 H 4.420156 2.665528 3.666790 2.231702 3.348757 22 O 5.438168 5.305612 6.293036 5.698634 1.220567 23 O 6.293063 4.624689 5.438179 4.723474 3.406985 16 17 18 19 20 16 C 0.000000 17 C 1.408497 0.000000 18 C 2.329826 1.489224 0.000000 19 O 2.360191 2.360185 1.408961 0.000000 20 H 1.092940 2.234848 3.348730 3.343826 0.000000 21 H 2.234838 1.092927 2.250542 3.343860 2.697924 22 O 2.503496 3.538358 3.406990 2.234831 2.931636 23 O 3.538360 2.503491 1.220568 2.234832 4.535505 21 22 23 21 H 0.000000 22 O 4.535541 0.000000 23 O 2.931649 4.439133 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 -1.303508 -1.357214 -0.297139 2 6 0 -1.303483 1.357301 -0.296775 3 6 0 -0.846220 0.698809 -1.436028 4 6 0 -0.846189 -0.698433 -1.436194 5 1 0 -1.153366 -2.444234 -0.192011 6 1 0 -1.153430 2.444317 -0.191452 7 1 0 -0.349220 1.254686 -2.245583 8 1 0 -0.349125 -1.254093 -2.245859 9 6 0 -2.401608 0.761405 0.516086 10 1 0 -2.352113 1.143964 1.570150 11 1 0 -3.376256 1.129675 0.088800 12 6 0 -2.401722 -0.761554 0.515746 13 1 0 -3.376331 -1.129491 0.088082 14 1 0 -2.352528 -1.144649 1.569629 15 6 0 1.467039 1.139566 0.243234 16 6 0 0.277312 0.704253 1.026097 17 6 0 0.277260 -0.704244 1.026095 18 6 0 1.466965 -1.139658 0.243278 19 8 0 2.154951 -0.000073 -0.218451 20 1 0 -0.142178 1.348983 1.802544 21 1 0 -0.142425 -1.348941 1.802445 22 8 0 1.949570 2.219503 -0.057906 23 8 0 1.949465 -2.219630 -0.057788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577925 0.8580846 0.6509495 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 468.6215527954 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= 0.999994 0.003263 -0.000306 0.000840 Ang= 0.39 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) = -0.515047961412E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr 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 0.000008427 0.000001641 -0.000005506 2 6 0.000000462 -0.000001262 -0.000008580 3 6 -0.000000642 0.000006677 0.000001994 4 6 -0.000000345 -0.000005005 0.000004245 5 1 -0.000000998 0.000001526 0.000000305 6 1 -0.000002306 -0.000000411 -0.000000064 7 1 -0.000000411 -0.000000320 0.000000234 8 1 -0.000000225 0.000000059 -0.000000112 9 6 -0.000004053 -0.000003273 0.000005458 10 1 -0.000003652 -0.000007484 0.000002449 11 1 -0.000000135 0.000000645 -0.000001791 12 6 -0.000003360 0.000003501 0.000002398 13 1 -0.000000164 -0.000000744 0.000000557 14 1 -0.000002033 0.000001681 -0.000000443 15 6 -0.000002404 -0.000001988 0.000001694 16 6 0.000002470 -0.000000555 -0.000004246 17 6 -0.000001909 -0.000001675 0.000004324 18 6 -0.000002905 0.000002009 -0.000000598 19 8 0.000001672 0.000000487 0.000000584 20 1 0.000005873 0.000005560 -0.000000253 21 1 0.000004843 -0.000000901 -0.000002906 22 8 0.000001529 -0.000001891 -0.000000228 23 8 0.000000266 0.000001724 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008580 RMS 0.000003045 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006617 RMS 0.000001482 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 --- -0.06414 0.00107 0.00313 0.00794 0.00815 Eigenvalues --- 0.01013 0.01077 0.01143 0.01374 0.01634 Eigenvalues --- 0.01860 0.02141 0.02297 0.02366 0.02550 Eigenvalues --- 0.03254 0.03352 0.03446 0.03582 0.03624 Eigenvalues --- 0.03787 0.03849 0.04192 0.04482 0.04892 Eigenvalues --- 0.05015 0.05632 0.05814 0.06425 0.07837 Eigenvalues --- 0.08513 0.08681 0.11030 0.11104 0.11524 Eigenvalues --- 0.12518 0.14154 0.15990 0.16610 0.24110 Eigenvalues --- 0.29188 0.29760 0.30954 0.31697 0.32903 Eigenvalues --- 0.33857 0.34753 0.35174 0.35404 0.35777 Eigenvalues --- 0.36192 0.37257 0.37622 0.38906 0.39560 Eigenvalues --- 0.40082 0.42468 0.49494 0.53551 0.60476 Eigenvalues --- 0.67122 1.17462 1.183361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 D81 1 0.57379 0.54116 -0.14185 0.12914 -0.12878 R9 R1 R5 D3 D27 1 0.12560 -0.12479 -0.12417 -0.11643 0.11596 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05984 -0.12479 0.00000 -0.06414 2 R2 -0.00466 -0.00248 0.00000 0.00107 3 R3 0.03297 -0.01195 0.00000 0.00313 4 R4 -0.41810 0.57379 0.00000 0.00794 5 R5 0.06143 -0.12417 0.00000 0.00815 6 R6 -0.00466 -0.00219 0.00000 0.01013 7 R7 0.03842 -0.01279 0.00001 0.01077 8 R8 -0.43974 0.54116 0.00000 0.01143 9 R9 -0.04351 0.12560 0.00000 0.01374 10 R10 -0.00722 0.00022 0.00000 0.01634 11 R11 -0.00722 0.00039 0.00000 0.01860 12 R12 -0.01681 0.00164 0.00000 0.02141 13 R13 -0.01620 0.00151 0.00000 0.02297 14 R14 0.02222 0.00608 0.00000 0.02366 15 R15 0.13624 0.05337 0.00000 0.02550 16 R16 -0.01596 0.00124 0.00000 0.03254 17 R17 -0.01302 -0.00069 0.00000 0.03352 18 R18 0.01445 0.01262 0.00000 0.03446 19 R19 -0.00288 0.00154 0.00000 0.03582 20 R20 -0.01145 -0.00410 0.00000 0.03624 21 R21 0.06942 -0.14185 0.00000 0.03787 22 R22 0.00895 -0.00356 0.00000 0.03849 23 R23 0.01441 0.00990 0.00000 0.04192 24 R24 0.00193 -0.00711 0.00000 0.04482 25 R25 -0.00289 0.00222 0.00000 0.04892 26 R26 -0.01146 -0.00414 0.00000 0.05015 27 A1 -0.02824 0.01822 0.00000 0.05632 28 A2 -0.02279 0.02897 0.00000 0.05814 29 A3 0.02477 -0.03555 0.00000 0.06425 30 A4 -0.01186 -0.00117 0.00000 0.07837 31 A5 0.06020 -0.02393 0.00000 0.08513 32 A6 0.07857 -0.05947 0.00000 0.08681 33 A7 -0.02707 0.01936 0.00000 0.11030 34 A8 -0.02955 0.02795 0.00000 0.11104 35 A9 0.03442 -0.02942 0.00000 0.11524 36 A10 -0.00450 -0.00129 0.00000 0.12518 37 A11 0.04937 -0.02968 0.00000 0.14154 38 A12 0.07469 -0.06008 0.00000 0.15990 39 A13 -0.01755 0.01453 0.00000 0.16610 40 A14 0.00374 0.02284 0.00000 0.24110 41 A15 0.01971 -0.03651 0.00000 0.29188 42 A16 -0.01897 0.01670 0.00000 0.29760 43 A17 0.00572 0.02210 -0.00001 0.30954 44 A18 0.01974 -0.03770 0.00000 0.31697 45 A19 0.00279 0.00492 0.00000 0.32903 46 A20 0.00210 -0.02401 0.00000 0.33857 47 A21 -0.01743 0.01907 0.00000 0.34753 48 A22 0.00700 0.00671 0.00000 0.35174 49 A23 -0.00275 0.00515 0.00000 0.35404 50 A24 0.01012 -0.01346 0.00000 0.35777 51 A25 -0.05972 0.06689 0.00000 0.36192 52 A26 -0.02967 0.01352 -0.00001 0.37257 53 A27 0.00990 -0.01631 0.00000 0.37622 54 A28 0.00049 0.00488 0.00000 0.38906 55 A29 0.00869 -0.01390 0.00000 0.39560 56 A30 0.01121 0.00838 0.00000 0.40082 57 A31 0.00134 0.00186 0.00000 0.42468 58 A32 -0.00120 -0.01228 0.00000 0.49494 59 A33 -0.02566 0.00436 0.00000 0.53551 60 A34 0.02686 0.00792 0.00000 0.60476 61 A35 0.03927 -0.02204 0.00000 0.67122 62 A36 0.01048 -0.01022 0.00000 1.17462 63 A37 0.11213 -0.08153 0.00000 1.18336 64 A38 -0.00931 0.01871 0.000001000.00000 65 A39 -0.01714 0.00371 0.000001000.00000 66 A40 -0.05726 0.03607 0.000001000.00000 67 A41 0.02001 -0.01918 0.000001000.00000 68 A42 0.03673 -0.02690 0.000001000.00000 69 A43 0.11156 -0.08498 0.000001000.00000 70 A44 -0.00914 0.02372 0.000001000.00000 71 A45 -0.06328 0.04025 0.000001000.00000 72 A46 -0.01438 0.00283 0.000001000.00000 73 A47 -0.00129 -0.01432 0.000001000.00000 74 A48 -0.02561 0.00612 0.000001000.00000 75 A49 0.02691 0.00817 0.000001000.00000 76 A50 0.02099 -0.01541 0.000001000.00000 77 A51 -0.08427 0.05422 0.000001000.00000 78 D1 -0.04923 0.01423 0.000001000.00000 79 D2 -0.00412 0.01783 0.000001000.00000 80 D3 0.13232 -0.11643 0.000001000.00000 81 D4 0.17742 -0.11282 0.000001000.00000 82 D5 0.03006 -0.03144 0.000001000.00000 83 D6 0.07517 -0.02784 0.000001000.00000 84 D7 -0.13651 0.10725 0.000001000.00000 85 D8 -0.13726 0.08690 0.000001000.00000 86 D9 -0.12992 0.08261 0.000001000.00000 87 D10 0.04204 -0.02270 0.000001000.00000 88 D11 0.04129 -0.04305 0.000001000.00000 89 D12 0.04864 -0.04734 0.000001000.00000 90 D13 -0.06470 0.03551 0.000001000.00000 91 D14 -0.06544 0.01517 0.000001000.00000 92 D15 -0.05810 0.01087 0.000001000.00000 93 D16 0.00103 0.00300 0.000001000.00000 94 D17 -0.01034 -0.00590 0.000001000.00000 95 D18 -0.01987 0.00955 0.000001000.00000 96 D19 -0.00867 0.00795 0.000001000.00000 97 D20 -0.02004 -0.00094 0.000001000.00000 98 D21 -0.02956 0.01451 0.000001000.00000 99 D22 0.00527 -0.00934 0.000001000.00000 100 D23 -0.00609 -0.01823 0.000001000.00000 101 D24 -0.01562 -0.00279 0.000001000.00000 102 D25 0.04202 -0.01464 0.000001000.00000 103 D26 0.00086 -0.01673 0.000001000.00000 104 D27 -0.13281 0.11596 0.000001000.00000 105 D28 -0.17397 0.11387 0.000001000.00000 106 D29 -0.03075 0.03373 0.000001000.00000 107 D30 -0.07192 0.03165 0.000001000.00000 108 D31 0.09935 -0.08960 0.000001000.00000 109 D32 0.11028 -0.09240 0.000001000.00000 110 D33 0.11356 -0.11408 0.000001000.00000 111 D34 -0.07395 0.04060 0.000001000.00000 112 D35 -0.06303 0.03779 0.000001000.00000 113 D36 -0.05974 0.01612 0.000001000.00000 114 D37 0.01989 -0.02446 0.000001000.00000 115 D38 0.03082 -0.02727 0.000001000.00000 116 D39 0.03410 -0.04894 0.000001000.00000 117 D40 0.00707 0.00633 0.000001000.00000 118 D41 -0.00215 -0.00189 0.000001000.00000 119 D42 0.01411 -0.00720 0.000001000.00000 120 D43 0.01570 0.00004 0.000001000.00000 121 D44 0.00648 -0.00818 0.000001000.00000 122 D45 0.02274 -0.01349 0.000001000.00000 123 D46 -0.00317 0.01855 0.000001000.00000 124 D47 -0.01239 0.01033 0.000001000.00000 125 D48 0.00387 0.00502 0.000001000.00000 126 D49 0.00929 0.00297 0.000001000.00000 127 D50 -0.03424 -0.00662 0.000001000.00000 128 D51 0.04869 0.01100 0.000001000.00000 129 D52 0.00517 0.00142 0.000001000.00000 130 D53 0.04732 -0.05459 0.000001000.00000 131 D54 0.03956 -0.03247 0.000001000.00000 132 D55 0.02502 -0.02300 0.000001000.00000 133 D56 0.01492 0.00499 0.000001000.00000 134 D57 0.01551 0.02666 0.000001000.00000 135 D58 0.00254 0.02768 0.000001000.00000 136 D59 0.02608 -0.01932 0.000001000.00000 137 D60 0.02667 0.00235 0.000001000.00000 138 D61 0.01370 0.00338 0.000001000.00000 139 D62 0.01337 -0.02255 0.000001000.00000 140 D63 0.01396 -0.00088 0.000001000.00000 141 D64 0.00099 0.00014 0.000001000.00000 142 D65 0.08461 -0.05602 0.000001000.00000 143 D66 -0.02920 -0.00285 0.000001000.00000 144 D67 -0.00492 -0.01698 0.000001000.00000 145 D68 -0.18163 0.10600 0.000001000.00000 146 D69 -0.02985 -0.00372 0.000001000.00000 147 D70 -0.00558 -0.01785 0.000001000.00000 148 D71 -0.18229 0.10513 0.000001000.00000 149 D72 0.00498 0.03657 0.000001000.00000 150 D73 0.00519 0.03726 0.000001000.00000 151 D74 0.00155 -0.00121 0.000001000.00000 152 D75 0.04739 -0.02947 0.000001000.00000 153 D76 -0.13264 0.10795 0.000001000.00000 154 D77 -0.04315 0.01998 0.000001000.00000 155 D78 0.00270 -0.00829 0.000001000.00000 156 D79 -0.17733 0.12914 0.000001000.00000 157 D80 0.13162 -0.10052 0.000001000.00000 158 D81 0.17747 -0.12878 0.000001000.00000 159 D82 -0.00256 0.00864 0.000001000.00000 160 D83 0.08989 -0.08740 0.000001000.00000 161 D84 -0.10648 0.05326 0.000001000.00000 162 D85 0.03407 0.00672 0.000001000.00000 163 D86 0.03548 0.00327 0.000001000.00000 164 D87 0.00036 0.03099 0.000001000.00000 165 D88 0.00178 0.02755 0.000001000.00000 166 D89 0.18490 -0.10934 0.000001000.00000 167 D90 0.18632 -0.11278 0.000001000.00000 168 D91 -0.00329 -0.04176 0.000001000.00000 169 D92 -0.00411 -0.03905 0.000001000.00000 RFO step: Lambda0=5.699962030D-11 Lambda=-1.27490231D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014890 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R4 4.08642 0.00000 0.00000 -0.00010 -0.00010 4.08632 R5 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81671 0.00000 0.00000 -0.00002 -0.00002 2.81670 R8 4.08608 0.00000 0.00000 0.00024 0.00024 4.08632 R9 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R10 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87798 0.00001 0.00000 0.00001 0.00001 2.87799 R15 4.21703 0.00001 0.00000 0.00072 0.00072 4.21775 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R18 2.81425 0.00000 0.00000 -0.00001 -0.00001 2.81424 R19 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R20 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R21 2.66167 0.00000 0.00000 -0.00002 -0.00002 2.66166 R22 2.06536 0.00000 0.00000 -0.00002 -0.00002 2.06534 R23 2.81422 0.00000 0.00000 0.00001 0.00001 2.81424 R24 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R25 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09302 A3 1.68864 0.00000 0.00000 -0.00003 -0.00003 1.68861 A4 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A5 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A6 1.65511 0.00000 0.00000 0.00009 0.00009 1.65520 A7 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A8 2.09306 0.00000 0.00000 -0.00003 -0.00003 2.09302 A9 1.68867 0.00000 0.00000 -0.00006 -0.00006 1.68861 A10 2.02907 0.00000 0.00000 0.00001 0.00001 2.02907 A11 1.71110 0.00000 0.00000 -0.00001 -0.00001 1.71110 A12 1.65512 0.00000 0.00000 0.00008 0.00008 1.65520 A13 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A14 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A15 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A16 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A17 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A18 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A19 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A20 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A21 1.98201 0.00000 0.00000 -0.00001 -0.00001 1.98199 A22 1.85774 0.00000 0.00000 -0.00004 -0.00004 1.85771 A23 1.91882 0.00000 0.00000 0.00007 0.00007 1.91890 A24 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A25 1.74445 0.00000 0.00000 -0.00016 -0.00016 1.74428 A26 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A27 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A28 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A29 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90377 A30 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A31 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A32 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A33 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A34 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A35 1.74585 0.00000 0.00000 -0.00013 -0.00013 1.74572 A36 1.87758 0.00000 0.00000 0.00000 0.00000 1.87757 A37 1.54666 0.00000 0.00000 0.00005 0.00005 1.54671 A38 1.86746 0.00000 0.00000 0.00001 0.00001 1.86748 A39 2.10325 0.00000 0.00000 0.00004 0.00004 2.10329 A40 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A41 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A42 1.74573 0.00000 0.00000 -0.00001 -0.00001 1.74572 A43 1.54663 0.00000 0.00000 0.00008 0.00008 1.54671 A44 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A45 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A46 2.10330 0.00000 0.00000 -0.00002 -0.00002 2.10329 A47 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A48 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A49 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A50 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A51 1.82546 0.00000 0.00000 0.00006 0.00006 1.82552 D1 -2.95354 0.00000 0.00000 -0.00004 -0.00004 -2.95357 D2 0.01851 0.00000 0.00000 -0.00006 -0.00006 0.01845 D3 0.58774 0.00000 0.00000 0.00004 0.00004 0.58778 D4 -2.72340 0.00000 0.00000 0.00001 0.00001 -2.72339 D5 -1.14981 0.00000 0.00000 -0.00005 -0.00005 -1.14986 D6 1.82224 0.00000 0.00000 -0.00008 -0.00008 1.82216 D7 -0.56233 0.00000 0.00000 0.00012 0.00012 -0.56220 D8 1.54475 0.00000 0.00000 0.00009 0.00009 1.54484 D9 -2.72223 0.00000 0.00000 0.00009 0.00009 -2.72214 D10 2.96460 0.00000 0.00000 0.00019 0.00019 2.96480 D11 -1.21150 0.00000 0.00000 0.00016 0.00016 -1.21134 D12 0.80470 0.00000 0.00000 0.00016 0.00016 0.80486 D13 1.19431 0.00000 0.00000 0.00014 0.00014 1.19446 D14 -2.98180 0.00000 0.00000 0.00012 0.00012 -2.98168 D15 -0.96559 0.00000 0.00000 0.00011 0.00011 -0.96548 D16 1.00387 0.00000 0.00000 0.00016 0.00016 1.00402 D17 -0.94315 0.00000 0.00000 0.00016 0.00016 -0.94299 D18 -3.05081 0.00000 0.00000 0.00017 0.00017 -3.05064 D19 3.12713 0.00000 0.00000 0.00015 0.00015 3.12728 D20 1.18011 0.00000 0.00000 0.00016 0.00016 1.18027 D21 -0.92755 0.00000 0.00000 0.00016 0.00016 -0.92739 D22 -1.10689 0.00000 0.00000 0.00016 0.00016 -1.10674 D23 -3.05391 0.00000 0.00000 0.00016 0.00016 -3.05374 D24 1.12162 0.00000 0.00000 0.00017 0.00017 1.12178 D25 2.95361 0.00000 0.00000 -0.00003 -0.00003 2.95357 D26 -0.01841 0.00000 0.00000 -0.00004 -0.00004 -0.01845 D27 -0.58773 0.00000 0.00000 -0.00005 -0.00005 -0.58778 D28 2.72344 0.00000 0.00000 -0.00005 -0.00005 2.72339 D29 1.14986 0.00000 0.00000 0.00001 0.00001 1.14986 D30 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D31 2.72186 0.00000 0.00000 0.00028 0.00028 2.72214 D32 -1.54508 0.00000 0.00000 0.00023 0.00023 -1.54484 D33 0.56200 0.00000 0.00000 0.00020 0.00020 0.56220 D34 -0.80513 0.00000 0.00000 0.00027 0.00027 -0.80486 D35 1.21112 0.00000 0.00000 0.00022 0.00022 1.21134 D36 -2.96499 0.00000 0.00000 0.00019 0.00019 -2.96480 D37 0.96518 0.00000 0.00000 0.00030 0.00030 0.96548 D38 2.98143 0.00000 0.00000 0.00026 0.00026 2.98168 D39 -1.19468 0.00000 0.00000 0.00022 0.00022 -1.19446 D40 0.94291 0.00000 0.00000 0.00008 0.00008 0.94299 D41 -1.00414 0.00000 0.00000 0.00012 0.00012 -1.00402 D42 3.05053 0.00000 0.00000 0.00012 0.00012 3.05064 D43 -1.18034 0.00000 0.00000 0.00007 0.00007 -1.18027 D44 -3.12739 0.00000 0.00000 0.00011 0.00011 -3.12728 D45 0.92728 0.00000 0.00000 0.00011 0.00011 0.92739 D46 3.05369 0.00000 0.00000 0.00005 0.00005 3.05374 D47 1.10664 0.00000 0.00000 0.00009 0.00009 1.10674 D48 -1.12187 0.00000 0.00000 0.00009 0.00009 -1.12178 D49 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D50 -2.97268 0.00000 0.00000 -0.00005 -0.00005 -2.97273 D51 2.97281 0.00000 0.00000 -0.00007 -0.00007 2.97273 D52 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D53 -0.58965 0.00000 0.00000 -0.00032 -0.00032 -0.58997 D54 -2.61705 0.00000 0.00000 -0.00029 -0.00029 -2.61735 D55 1.60649 0.00000 0.00000 -0.00029 -0.00029 1.60620 D56 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D57 -2.09083 0.00000 0.00000 -0.00020 -0.00020 -2.09103 D58 2.16144 0.00000 0.00000 -0.00019 -0.00019 2.16125 D59 -2.16099 0.00000 0.00000 -0.00026 -0.00026 -2.16125 D60 2.03114 0.00000 0.00000 -0.00023 -0.00023 2.03091 D61 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D62 2.09127 0.00000 0.00000 -0.00024 -0.00024 2.09103 D63 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D64 -2.03069 0.00000 0.00000 -0.00022 -0.00022 -2.03091 D65 -0.35182 0.00000 0.00000 0.00045 0.00045 -0.35138 D66 -1.94929 0.00000 0.00000 0.00008 0.00008 -1.94921 D67 0.00564 0.00000 0.00000 0.00002 0.00002 0.00566 D68 2.68726 0.00000 0.00000 0.00009 0.00009 2.68735 D69 1.20243 0.00000 0.00000 0.00011 0.00011 1.20254 D70 -3.12583 0.00000 0.00000 0.00006 0.00006 -3.12578 D71 -0.44421 0.00000 0.00000 0.00012 0.00012 -0.44409 D72 -0.00920 0.00000 0.00000 0.00000 0.00000 -0.00921 D73 3.12438 0.00000 0.00000 -0.00003 -0.00003 3.12435 D74 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D75 1.86283 0.00000 0.00000 -0.00017 -0.00017 1.86265 D76 -1.77203 0.00000 0.00000 -0.00025 -0.00025 -1.77228 D77 -1.86264 0.00000 0.00000 -0.00002 -0.00002 -1.86265 D78 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D79 2.64836 0.00000 0.00000 -0.00011 -0.00011 2.64825 D80 1.77238 0.00000 0.00000 -0.00010 -0.00010 1.77228 D81 -2.64813 0.00000 0.00000 -0.00012 -0.00012 -2.64825 D82 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D83 2.43725 0.00000 0.00000 -0.00038 -0.00038 2.43687 D84 -1.25793 0.00000 0.00000 -0.00029 -0.00029 -1.25822 D85 1.94919 0.00000 0.00000 0.00002 0.00002 1.94921 D86 -1.20256 0.00000 0.00000 0.00002 0.00002 -1.20254 D87 -0.00569 0.00000 0.00000 0.00003 0.00003 -0.00566 D88 3.12575 0.00000 0.00000 0.00003 0.00003 3.12578 D89 -2.68745 0.00000 0.00000 0.00010 0.00010 -2.68735 D90 0.44398 0.00000 0.00000 0.00010 0.00010 0.44409 D91 0.00922 0.00000 0.00000 -0.00002 -0.00002 0.00921 D92 -3.12433 0.00000 0.00000 -0.00001 -0.00001 -3.12435 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-6.346012D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.393 1.3434 1.513 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1024 1.0879 1.0927 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4905 1.5121 1.5554 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1624 5.2207 1.5595 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 1.3434 1.5129 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1024 1.0879 1.0927 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4905 1.5121 1.5554 -DE/DX = 0.0 ! ! R8 R(2,16) 2.1623 5.4021 1.5596 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3972 1.4672 1.3393 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1006 1.0877 1.0862 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1006 1.0877 1.0862 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 1.0964 1.0967 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 1.1037 1.0942 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 1.5399 1.5568 -DE/DX = 0.0 ! ! R15 R(10,20) 2.2316 2.2927 2.4874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1261 1.0964 1.0942 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1224 1.1037 1.0968 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4892 1.4915 1.521 -DE/DX = 0.0 ! ! R19 R(15,19) 1.409 1.3939 1.3901 -DE/DX = 0.0 ! ! R20 R(15,22) 1.2206 1.1977 1.1976 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4085 1.3357 1.5393 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0929 1.0822 1.0959 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4892 1.4915 1.521 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0929 1.0822 1.0959 -DE/DX = 0.0 ! ! R25 R(18,19) 1.409 1.3939 1.3902 -DE/DX = 0.0 ! ! R26 R(18,23) 1.2206 1.1978 1.1976 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.9729 120.7962 112.6596 -DE/DX = 0.0 ! ! A2 A(4,1,12) 119.9222 120.411 108.1204 -DE/DX = 0.0 ! ! A3 A(4,1,17) 96.7517 149.3514 108.2583 -DE/DX = 0.0 ! ! A4 A(5,1,12) 116.2578 118.6703 111.5058 -DE/DX = 0.0 ! ! A5 A(5,1,17) 98.0384 89.3597 109.6763 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.8308 30.7696 106.3736 -DE/DX = 0.0 ! ! A7 A(3,2,6) 119.9715 120.7962 112.6555 -DE/DX = 0.0 ! ! A8 A(3,2,9) 119.9233 120.411 108.1101 -DE/DX = 0.0 ! ! A9 A(3,2,16) 96.7534 131.4418 108.2654 -DE/DX = 0.0 ! ! A10 A(6,2,9) 116.2569 118.6703 111.5063 -DE/DX = 0.0 ! ! A11 A(6,2,16) 98.039 107.1677 109.6792 -DE/DX = 0.0 ! ! A12 A(9,2,16) 94.8314 15.8565 106.3781 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.2163 120.7208 114.5056 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.7315 120.7196 121.4057 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.3284 118.5486 124.0886 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2164 120.7208 114.5069 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.7318 120.7196 121.4061 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.3283 118.5486 124.0869 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.0832 110.8744 109.5092 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.456 108.429 109.0204 -DE/DX = 0.0 ! ! A21 A(2,9,12) 113.5606 111.9238 109.4832 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4409 105.9477 106.9609 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9405 109.9409 110.9628 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0793 109.5299 110.8512 -DE/DX = 0.0 ! ! A25 A(9,10,20) 99.9494 122.1292 90.6442 -DE/DX = 0.0 ! ! A26 A(1,12,9) 113.5593 111.9238 109.4849 -DE/DX = 0.0 ! ! A27 A(1,12,13) 107.4566 110.8744 109.0243 -DE/DX = 0.0 ! ! A28 A(1,12,14) 110.0824 108.429 109.5031 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.0796 109.9409 110.8516 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.9436 109.5299 110.9624 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.4388 105.9477 106.9615 -DE/DX = 0.0 ! ! A32 A(16,15,19) 109.0184 107.5402 109.8317 -DE/DX = 0.0 ! ! A33 A(16,15,22) 134.7609 129.7575 128.6322 -DE/DX = 0.0 ! ! A34 A(19,15,22) 116.2185 122.7022 121.5357 -DE/DX = 0.0 ! ! A35 A(2,16,15) 100.0296 142.2719 112.4384 -DE/DX = 0.0 ! ! A36 A(2,16,17) 107.5773 109.5529 109.7735 -DE/DX = 0.0 ! ! A37 A(2,16,20) 88.6172 20.3176 109.266 -DE/DX = 0.0 ! ! A38 A(15,16,17) 106.9978 108.1405 104.4357 -DE/DX = 0.0 ! ! A39 A(15,16,20) 120.5073 122.0388 107.939 -DE/DX = 0.0 ! ! A40 A(17,16,20) 126.1493 129.8208 112.9593 -DE/DX = 0.0 ! ! A41 A(1,17,16) 107.5771 86.7117 109.7702 -DE/DX = 0.0 ! ! A42 A(1,17,18) 100.0231 164.693 112.4369 -DE/DX = 0.0 ! ! A43 A(1,17,21) 88.6156 43.2488 109.2772 -DE/DX = 0.0 ! ! A44 A(16,17,18) 106.9986 108.1402 104.4308 -DE/DX = 0.0 ! ! A45 A(16,17,21) 126.1495 129.8208 112.9577 -DE/DX = 0.0 ! ! A46 A(18,17,21) 120.5104 122.039 107.9383 -DE/DX = 0.0 ! ! A47 A(17,18,19) 109.0182 107.5405 109.8322 -DE/DX = 0.0 ! ! A48 A(17,18,23) 134.7615 129.7561 128.6298 -DE/DX = 0.0 ! ! A49 A(19,18,23) 116.218 122.7034 121.5375 -DE/DX = 0.0 ! ! A50 A(15,19,18) 107.9642 108.6386 111.452 -DE/DX = 0.0 ! ! A51 A(10,20,16) 104.5912 162.4539 89.6804 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.2251 -177.8472 -178.6545 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 1.0607 0.9276 1.4817 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 33.6751 -1.9253 57.6617 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -156.0391 176.8495 -122.2022 -DE/DX = 0.0 ! ! D5 D(17,1,4,3) -65.8792 13.5271 -57.1916 -DE/DX = 0.0 ! ! D6 D(17,1,4,8) 104.4067 -167.6981 122.9445 -DE/DX = 0.0 ! ! D7 D(4,1,12,9) -32.2189 30.0189 -54.6195 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 88.5077 153.1769 66.8057 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -155.9723 -90.9086 -176.4835 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) 169.8593 -153.9735 -178.9964 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -69.4141 -30.8155 -57.5713 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 46.1059 85.099 59.1395 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 68.429 -134.5849 61.4675 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -170.8444 -11.4269 -177.1073 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -55.3243 104.4876 -60.3965 -DE/DX = 0.0 ! ! D16 D(4,1,17,16) 57.5172 -9.8272 54.3669 -DE/DX = 0.0 ! ! D17 D(4,1,17,18) -54.0385 -176.0903 -61.4138 -DE/DX = 0.0 ! ! D18 D(4,1,17,21) -174.7985 165.9337 178.7562 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 179.1713 179.9268 177.6522 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) 67.6156 13.6637 61.8715 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) -53.1444 -4.3122 -57.9585 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -63.4203 16.862 -61.6274 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) -174.9761 -149.401 -177.408 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) 64.2639 -167.377 62.762 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 169.2293 -177.8472 178.6501 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) -1.0549 0.9276 -1.4812 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -33.6744 -1.9253 -57.6757 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 156.0414 176.8495 122.193 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 65.8819 12.2103 57.1813 -DE/DX = 0.0 ! ! D30 D(16,2,3,7) -104.4023 -169.0149 -122.95 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) 155.9511 153.1769 176.5323 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) -88.5263 -90.9086 -66.7563 -DE/DX = 0.0 ! ! D33 D(3,2,9,12) 32.2005 30.0189 54.665 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) -46.1305 -30.8155 -59.1028 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 69.3921 85.099 57.6086 -DE/DX = 0.0 ! ! D36 D(6,2,9,12) -169.8812 -153.9735 179.0299 -DE/DX = 0.0 ! ! D37 D(16,2,9,10) 55.3006 15.2464 60.4398 -DE/DX = 0.0 ! ! D38 D(16,2,9,11) 170.8232 131.1609 177.1513 -DE/DX = 0.0 ! ! D39 D(16,2,9,12) -68.4501 -107.9116 -61.4275 -DE/DX = 0.0 ! ! D40 D(3,2,16,15) 54.0247 168.2331 61.4481 -DE/DX = 0.0 ! ! D41 D(3,2,16,17) -57.533 -9.2025 -54.3416 -DE/DX = 0.0 ! ! D42 D(3,2,16,20) 174.7823 174.4543 -178.7276 -DE/DX = 0.0 ! ! D43 D(6,2,16,15) -67.6286 -2.7337 -61.8386 -DE/DX = 0.0 ! ! D44 D(6,2,16,17) -179.1863 179.8307 -177.6283 -DE/DX = 0.0 ! ! D45 D(6,2,16,20) 53.1291 3.4875 57.9857 -DE/DX = 0.0 ! ! D46 D(9,2,16,15) 174.9638 -141.3372 177.4361 -DE/DX = 0.0 ! ! D47 D(9,2,16,17) 63.4061 41.2272 61.6464 -DE/DX = 0.0 ! ! D48 D(9,2,16,20) -64.2786 -135.116 -62.7396 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0044 -13.7754 0.0009 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -170.3221 167.4236 179.8606 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 170.3292 167.4236 -179.8638 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) 0.0027 -11.3774 -0.0041 -DE/DX = 0.0 ! ! D53 D(2,9,10,20) -33.7847 -176.2573 -30.5931 -DE/DX = 0.0 ! ! D54 D(11,9,10,20) -149.946 66.3006 -148.5972 -DE/DX = 0.0 ! ! D55 D(12,9,10,20) 92.0453 -51.9631 90.3819 -DE/DX = 0.0 ! ! D56 D(2,9,12,1) 0.0126 -42.129 -0.028 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -119.7959 -165.8133 -120.3443 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 123.8415 78.1585 120.9556 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -123.8157 -165.8133 -121.0184 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.3757 70.5025 118.6653 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0132 -45.5258 -0.0347 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 119.8211 78.1585 120.2821 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0126 -45.5258 -0.0341 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.35 -161.5541 -118.7342 -DE/DX = 0.0 ! ! D65 D(9,10,20,16) -20.1579 36.8626 -1.9768 -DE/DX = 0.0 ! ! D66 D(19,15,16,2) -111.686 -177.4546 -119.7338 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) 0.323 0.0025 -0.7706 -DE/DX = 0.0 ! ! D68 D(19,15,16,20) 153.9688 -179.9987 119.6747 -DE/DX = 0.0 ! ! D69 D(22,15,16,2) 68.8941 2.543 60.0314 -DE/DX = 0.0 ! ! D70 D(22,15,16,17) -179.097 -179.9999 178.9947 -DE/DX = 0.0 ! ! D71 D(22,15,16,20) -25.4511 -0.0011 -60.5601 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) -0.5273 0.0005 1.352 -DE/DX = 0.0 ! ! D73 D(22,15,19,18) 179.0136 -179.9973 -178.4328 -DE/DX = 0.0 ! ! D74 D(2,16,17,1) 0.009 2.1272 -0.0174 -DE/DX = 0.0 ! ! D75 D(2,16,17,18) 106.7323 178.3448 120.7316 -DE/DX = 0.0 ! ! D76 D(2,16,17,21) -101.5299 -1.6537 -122.2428 -DE/DX = 0.0 ! ! D77 D(15,16,17,1) -106.7214 -176.2218 -120.7726 -DE/DX = 0.0 ! ! D78 D(15,16,17,18) 0.0019 -0.0042 -0.0236 -DE/DX = 0.0 ! ! D79 D(15,16,17,21) 151.7397 179.9973 117.002 -DE/DX = 0.0 ! ! D80 D(20,16,17,1) 101.5501 3.7795 122.1972 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) -151.7266 179.9971 -117.0538 -DE/DX = 0.0 ! ! D82 D(20,16,17,21) 0.0112 -0.0014 -0.0282 -DE/DX = 0.0 ! ! D83 D(15,16,20,10) 139.6439 166.09 155.5621 -DE/DX = 0.0 ! ! D84 D(17,16,20,10) -72.0742 -13.9114 -89.4944 -DE/DX = 0.0 ! ! D85 D(1,17,18,19) 111.6802 165.5583 119.7667 -DE/DX = 0.0 ! ! D86 D(1,17,18,23) -68.9016 -14.4493 -59.9741 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) -0.3262 0.0046 0.8112 -DE/DX = 0.0 ! ! D88 D(16,17,18,23) 179.092 179.997 -178.9296 -DE/DX = 0.0 ! ! D89 D(21,17,18,19) -153.9798 -179.9967 -119.6292 -DE/DX = 0.0 ! ! D90 D(21,17,18,23) 25.4385 -0.0044 60.6299 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) 0.5284 -0.003 -1.3683 -DE/DX = 0.0 ! ! D92 D(23,18,19,15) -179.0111 -179.996 178.3941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371551 1.371736 0.074959 2 6 0 -1.356647 -1.331672 0.319815 3 6 0 -1.082670 -0.566351 1.451106 4 6 0 -1.090296 0.825173 1.325057 5 1 0 -1.213032 2.447880 -0.103904 6 1 0 -1.186312 -2.420663 0.337134 7 1 0 -0.712352 -1.038811 2.373621 8 1 0 -0.726002 1.459701 2.147281 9 6 0 -2.320717 -0.831190 -0.700870 10 1 0 -2.108449 -1.304448 -1.696269 11 1 0 -3.347237 -1.178869 -0.395076 12 6 0 -2.329198 0.685548 -0.838126 13 1 0 -3.359759 1.071089 -0.598458 14 1 0 -2.121437 0.974811 -1.902557 15 6 0 1.462646 -1.109406 0.189436 16 6 0 0.404341 -0.767953 -0.801130 17 6 0 0.396597 0.634764 -0.928369 18 6 0 1.450133 1.160460 -0.016507 19 8 0 2.065589 0.079592 0.645391 20 1 0 0.112110 -1.486758 -1.570831 21 1 0 0.097117 1.200100 -1.814482 22 8 0 1.899314 -2.149016 0.656680 23 8 0 1.874985 2.271889 0.255547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714515 0.000000 3 C 2.394454 1.393054 0.000000 4 C 1.393047 2.394459 1.397242 0.000000 5 H 1.102364 3.805940 3.394206 2.165680 0.000000 6 H 3.805961 1.102367 2.165675 3.394209 4.888551 7 H 3.395456 2.172326 1.100631 2.171811 4.306486 8 H 2.172324 3.395454 2.171810 1.100631 2.506298 9 C 2.521053 1.490541 2.496778 2.891686 3.512212 10 H 3.292754 2.151870 3.391605 3.834101 4.173412 11 H 3.260345 2.120583 2.985269 3.474021 4.218165 12 C 1.490526 2.521084 2.891655 2.496745 2.211498 13 H 2.120578 3.260207 3.473767 2.985105 2.597802 14 H 2.151847 3.292979 3.834224 3.391627 2.496053 15 C 3.768533 2.831044 2.892292 3.398491 4.460895 16 C 2.915406 2.162262 2.706366 3.048386 3.666551 17 C 2.162439 2.915253 3.048411 2.706480 2.560866 18 C 2.831060 3.768534 3.398655 2.892402 2.959313 19 O 3.716041 3.716095 3.313299 3.313222 4.113342 20 H 3.616747 2.399133 3.377388 3.895762 4.403322 21 H 2.399257 3.616424 3.895678 3.377458 2.489884 22 O 4.840729 3.373841 3.468165 4.269695 5.603270 23 O 3.373853 4.840787 4.269975 3.468389 3.113844 6 7 8 9 10 6 H 0.000000 7 H 2.506278 0.000000 8 H 4.306476 2.508779 0.000000 9 C 2.211504 3.475980 3.987889 0.000000 10 H 2.496197 4.310877 4.931994 1.122431 0.000000 11 H 2.597649 3.824647 4.505164 1.126115 1.800963 12 C 3.512260 3.987847 3.475947 1.522959 2.178354 13 H 4.218002 4.504853 3.824498 2.169968 2.900715 14 H 4.173718 4.932128 4.310864 2.178395 2.288613 15 C 2.959423 3.083222 3.901749 3.896650 4.043099 16 C 2.560718 3.376301 3.864356 2.727635 2.720886 17 C 3.666433 3.864422 3.376444 3.095896 3.259674 18 C 4.460980 3.902030 3.083356 4.319065 4.643370 19 O 4.113533 3.457536 3.457362 4.677779 4.982122 20 H 2.489660 4.054515 4.817510 2.665567 2.231559 21 H 4.403018 4.817485 4.054687 3.348461 3.339350 22 O 3.113999 3.316811 4.704998 4.624745 4.723540 23 O 5.603413 4.705451 3.317143 5.305444 5.698028 11 12 13 14 15 11 H 0.000000 12 C 2.169964 0.000000 13 H 2.259166 1.126117 0.000000 14 H 2.900590 1.122431 1.800940 0.000000 15 C 4.845767 4.319239 5.350788 4.643926 0.000000 16 C 3.795797 3.096171 4.194235 3.260356 1.489235 17 C 4.194039 2.727761 3.795976 2.721244 2.329824 18 C 5.350751 3.896658 4.845793 4.043236 2.279224 19 O 5.653758 4.677837 5.653727 4.982433 1.408954 20 H 3.666644 3.348993 4.420629 3.340373 2.250529 21 H 4.420156 2.665528 3.666790 2.231702 3.348757 22 O 5.438168 5.305612 6.293036 5.698634 1.220567 23 O 6.293063 4.624689 5.438179 4.723474 3.406985 16 17 18 19 20 16 C 0.000000 17 C 1.408497 0.000000 18 C 2.329826 1.489224 0.000000 19 O 2.360191 2.360185 1.408961 0.000000 20 H 1.092940 2.234848 3.348730 3.343826 0.000000 21 H 2.234838 1.092927 2.250542 3.343860 2.697924 22 O 2.503496 3.538358 3.406990 2.234831 2.931636 23 O 3.538360 2.503491 1.220568 2.234832 4.535505 21 22 23 21 H 0.000000 22 O 4.535541 0.000000 23 O 2.931649 4.439133 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 -1.303508 -1.357214 -0.297139 2 6 0 -1.303483 1.357301 -0.296775 3 6 0 -0.846220 0.698809 -1.436028 4 6 0 -0.846189 -0.698433 -1.436194 5 1 0 -1.153366 -2.444234 -0.192011 6 1 0 -1.153430 2.444317 -0.191452 7 1 0 -0.349220 1.254686 -2.245583 8 1 0 -0.349125 -1.254093 -2.245859 9 6 0 -2.401608 0.761405 0.516086 10 1 0 -2.352113 1.143964 1.570150 11 1 0 -3.376256 1.129675 0.088800 12 6 0 -2.401722 -0.761554 0.515746 13 1 0 -3.376331 -1.129491 0.088082 14 1 0 -2.352528 -1.144649 1.569629 15 6 0 1.467039 1.139566 0.243234 16 6 0 0.277312 0.704253 1.026097 17 6 0 0.277260 -0.704244 1.026095 18 6 0 1.466965 -1.139658 0.243278 19 8 0 2.154951 -0.000073 -0.218451 20 1 0 -0.142178 1.348983 1.802544 21 1 0 -0.142425 -1.348941 1.802445 22 8 0 1.949570 2.219503 -0.057906 23 8 0 1.949465 -2.219630 -0.057788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577925 0.8580846 0.6509495 ********************************************************************** 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 -- -1.55276 -1.45887 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68081 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083410 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150360 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861275 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861279 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 0.847287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909901 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 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 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678889 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206869 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206928 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678880 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 6.258661 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826733 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826731 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265263 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265266 Mulliken charges: 1 1 C -0.083410 2 C -0.083422 3 C -0.150340 4 C -0.150360 5 H 0.138725 6 H 0.138721 7 H 0.152713 8 H 0.152714 9 C -0.140037 10 H 0.090099 11 H 0.099378 12 C -0.140043 13 H 0.099379 14 H 0.090103 15 C 0.321111 16 C -0.206869 17 C -0.206928 18 C 0.321120 19 O -0.258661 20 H 0.173267 21 H 0.173269 22 O -0.265263 23 O -0.265266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055315 2 C 0.055298 3 C 0.002373 4 C 0.002354 9 C 0.049441 12 C 0.049440 15 C 0.321111 16 C -0.033602 17 C -0.033659 18 C 0.321120 19 O -0.258661 22 O -0.265263 23 O -0.265266 APT charges: 1 1 C -0.066438 2 C -0.066597 3 C -0.188933 4 C -0.189024 5 H 0.098164 6 H 0.098177 7 H 0.147449 8 H 0.147448 9 C -0.041880 10 H 0.036075 11 H 0.050500 12 C -0.041909 13 H 0.050502 14 H 0.036087 15 C 1.114977 16 C -0.150609 17 C -0.150813 18 C 1.115059 19 O -0.809759 20 H 0.116783 21 H 0.116797 22 O -0.711015 23 O -0.711043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031726 2 C 0.031580 3 C -0.041484 4 C -0.041576 9 C 0.044695 12 C 0.044680 15 C 1.114977 16 C -0.033825 17 C -0.034016 18 C 1.115059 19 O -0.809759 22 O -0.711015 23 O -0.711043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0003 Z= 1.9277 Tot= 6.1663 N-N= 4.686215527954D+02 E-N=-8.394464472250D+02 KE=-4.711706311826D+01 Exact polarizability: 98.589 0.000 121.594 0.851 -0.001 82.627 Approx polarizability: 66.326 -0.001 116.028 0.817 -0.002 72.225 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -806.4327 -1.7695 -1.5904 -0.4510 -0.0104 0.4688 Low frequencies --- 1.3229 62.4178 111.7374 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5145562 23.5771251 8.9856393 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4327 62.4178 111.7374 Red. masses -- 6.7022 4.3324 6.8016 Frc consts -- 2.5681 0.0099 0.0500 IR Inten -- 71.5619 1.5331 3.4387 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 6 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 7 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 8 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 9 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 10 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 11 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 13 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 15 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 17 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 21 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 22 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 23 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.21 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.5959 166.3716 188.0761 Red. masses -- 7.1835 15.5206 2.2265 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9928 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 2 6 0.11 0.07 0.06 -0.02 0.00 0.00 0.09 -0.05 0.03 3 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 4 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 5 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 6 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 7 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 8 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 9 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 10 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 11 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 12 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 13 1 -0.07 0.16 0.11 -0.01 0.00 0.04 -0.11 0.24 -0.37 14 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 15 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 16 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 17 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 18 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 20 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 21 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 23 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 221.8255 241.4528 340.3607 Red. masses -- 4.0738 3.2194 3.0430 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6977 0.6179 0.4186 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 2 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 3 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 4 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 5 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 6 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 7 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 8 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 9 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 10 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 11 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.34 12 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 13 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 14 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 15 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 20 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 21 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 22 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 23 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.3002 447.5304 492.3786 Red. masses -- 10.8419 7.7064 2.1133 Frc consts -- 0.9831 0.9094 0.3019 IR Inten -- 18.4965 0.2206 0.3112 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.06 0.06 0.00 0.07 0.09 0.03 0.06 2 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 3 6 -0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 4 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 5 1 0.10 0.02 0.12 0.02 -0.02 0.02 0.13 0.03 0.06 6 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 7 1 -0.07 0.00 0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 8 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 9 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 10 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 11 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 12 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 13 1 0.01 0.00 -0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 14 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 15 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 16 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 17 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 18 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 19 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 20 1 0.20 0.01 -0.11 0.08 -0.18 0.37 -0.03 0.05 -0.07 21 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 22 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 23 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6669 583.2092 600.5803 Red. masses -- 6.4141 5.5394 5.4336 Frc consts -- 1.1418 1.1101 1.1547 IR Inten -- 11.8637 0.8292 0.7991 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 2 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 3 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 4 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 5 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 6 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 7 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 8 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 9 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 10 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 11 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 12 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 13 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 14 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 15 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 16 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 17 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 18 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 19 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 20 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 21 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 22 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 23 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.8610 698.3420 732.3313 Red. masses -- 7.2721 12.1323 5.9024 Frc consts -- 1.9688 3.4860 1.8651 IR Inten -- 6.6297 1.3973 5.9405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 2 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 0.02 3 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 -0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 0.05 0.12 6 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 7 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 8 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 9 6 0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 10 1 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 11 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 12 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 14 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 15 6 0.26 0.04 0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 16 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 17 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 18 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 19 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 20 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 21 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 0.41 0.19 0.20 22 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 23 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 19 20 21 A A A Frequencies -- 773.3572 800.3522 801.8329 Red. masses -- 6.3600 1.2579 1.1393 Frc consts -- 2.2411 0.4748 0.4316 IR Inten -- 2.2926 0.8971 62.6025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 4 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 5 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 6 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 7 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.40 -0.06 0.22 8 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.40 0.06 0.22 9 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 10 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 11 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 12 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 13 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 14 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 15 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 17 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 18 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 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 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 21 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6921 895.8796 974.0247 Red. masses -- 1.5251 1.1396 1.5972 Frc consts -- 0.6954 0.5389 0.8928 IR Inten -- 1.6599 15.7310 0.1946 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 2 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 3 6 -0.01 0.04 -0.08 0.05 0.01 0.04 0.10 0.04 -0.03 4 6 0.01 0.04 0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 5 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 0.32 -0.01 0.14 6 1 0.45 -0.18 0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 7 1 0.17 0.01 0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 8 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 9 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 10 1 0.12 0.02 -0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 11 1 -0.15 0.02 0.20 -0.01 0.11 0.09 -0.12 0.03 0.14 12 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 13 1 0.15 0.02 -0.19 -0.01 -0.11 0.09 0.12 0.03 -0.14 14 1 -0.12 0.02 0.01 0.06 0.09 0.03 -0.09 0.07 0.02 15 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 17 6 0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 18 6 0.01 0.00 -0.01 -0.01 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 -0.02 0.00 20 1 0.02 0.06 0.01 -0.35 0.09 -0.31 0.30 -0.15 0.31 21 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7840 982.9180 995.1724 Red. masses -- 1.3120 1.4260 1.8981 Frc consts -- 0.7436 0.8117 1.1076 IR Inten -- 1.7856 6.1635 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 2 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 4 6 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 5 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 6 1 -0.38 0.05 -0.23 -0.19 0.03 -0.14 0.26 0.06 0.14 7 1 0.19 -0.01 0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 8 1 0.19 0.01 0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 9 6 0.01 -0.03 -0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 10 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 11 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 12 6 0.01 0.03 -0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 13 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 14 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 15 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 16 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 17 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 18 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 0.34 -0.15 0.31 21 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7448 1060.4136 1071.4102 Red. masses -- 2.1779 1.6523 1.9832 Frc consts -- 1.4384 1.0947 1.3413 IR Inten -- 1.7675 2.3276 7.1326 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 2 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 3 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 4 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 5 1 0.25 -0.09 -0.45 -0.22 -0.01 -0.08 -0.04 -0.03 -0.04 6 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 7 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 8 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 9 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 10 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 11 1 -0.08 0.17 0.08 0.11 -0.08 -0.20 0.09 0.00 -0.15 12 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 13 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 -0.09 0.00 0.15 14 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 15 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 16 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 17 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 18 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 19 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 20 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 21 1 -0.05 -0.20 -0.11 -0.05 -0.19 -0.22 -0.56 0.30 0.08 22 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0699 1099.5555 1099.6980 Red. masses -- 1.6002 2.3291 1.7802 Frc consts -- 1.1286 1.6591 1.2684 IR Inten -- 5.1842 7.7840 13.9606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.10 -0.08 0.03 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 5 1 0.03 0.03 0.16 0.03 0.00 -0.06 -0.05 -0.11 -0.16 6 1 0.03 -0.03 0.16 0.04 0.00 -0.05 0.05 -0.11 0.16 7 1 -0.02 0.03 0.01 -0.01 -0.01 0.00 -0.14 0.34 0.19 8 1 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.14 0.34 -0.19 9 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 0.10 0.01 -0.02 10 1 0.06 0.05 -0.05 0.01 0.04 -0.01 0.08 0.25 -0.10 11 1 -0.05 -0.19 0.01 0.01 0.03 -0.04 0.23 0.18 -0.22 12 6 0.03 0.03 -0.02 -0.02 -0.02 0.01 -0.10 0.01 0.02 13 1 -0.05 0.19 0.01 0.00 -0.02 -0.03 -0.23 0.18 0.23 14 1 0.06 -0.05 -0.05 0.00 -0.03 0.00 -0.08 0.25 0.10 15 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.02 0.00 16 6 -0.11 0.03 0.06 0.12 0.01 -0.10 -0.04 0.02 0.00 17 6 -0.11 -0.03 0.06 0.12 -0.01 -0.10 0.04 0.02 0.01 18 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.01 0.00 19 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 20 1 0.27 0.55 -0.16 0.43 0.42 -0.28 0.01 -0.13 0.15 21 1 0.27 -0.55 -0.16 0.42 -0.43 -0.29 -0.02 -0.12 -0.14 22 8 0.02 0.05 -0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 23 8 0.02 -0.05 -0.02 -0.04 0.06 0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4818 1170.7421 1182.0145 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9707 0.9289 1.0062 IR Inten -- 1.6766 1.5594 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 2 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 6 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 7 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 8 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 9 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 10 1 0.26 0.35 -0.18 -0.05 -0.41 0.09 0.00 -0.11 0.03 11 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 12 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 13 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 14 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 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 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 21 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5403 1204.1086 1208.9457 Red. masses -- 1.4137 1.1489 3.0721 Frc consts -- 1.2025 0.9814 2.6454 IR Inten -- 1.1213 32.9327 234.1880 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 2 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 3 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 6 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 7 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 8 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 9 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 10 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 11 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 12 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 13 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 14 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 15 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 16 6 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 0.02 17 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 18 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 19 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 20 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 21 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4348 1306.5519 1335.6795 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6927 10.9662 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 2 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 3 6 -0.01 0.01 0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 4 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 5 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 6 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 7 1 -0.02 0.04 0.04 0.01 -0.08 -0.05 -0.07 0.39 0.22 8 1 -0.02 -0.04 0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.25 0.39 -0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 11 1 0.19 0.35 -0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 14 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 15 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 16 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 17 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 0.03 0.00 0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 21 1 0.03 0.00 0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 22 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4441 1391.5005 1403.8691 Red. masses -- 1.1137 8.0141 1.4330 Frc consts -- 1.2704 9.1427 1.6640 IR Inten -- 2.7654 207.4746 10.5837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 2 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 3 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 4 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 5 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 6 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 7 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 8 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 9 6 -0.03 0.05 0.02 0.02 0.01 -0.01 -0.08 -0.08 0.05 10 1 0.44 -0.24 0.08 -0.12 0.04 -0.01 0.48 -0.12 0.03 11 1 0.07 -0.25 -0.41 -0.02 0.06 0.11 0.11 -0.17 -0.42 12 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 13 1 -0.07 -0.25 0.41 -0.03 -0.10 0.17 0.11 0.17 -0.42 14 1 -0.43 -0.24 -0.08 -0.18 -0.07 -0.02 0.48 0.12 0.03 15 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 19 8 0.00 0.00 0.00 -0.28 0.00 0.18 -0.01 0.00 0.01 20 1 -0.03 -0.01 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 21 1 0.03 -0.02 0.00 -0.22 0.24 0.18 -0.04 0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2520 1441.4017 1480.0289 Red. masses -- 2.1028 2.3165 5.6580 Frc consts -- 2.4570 2.8357 7.3022 IR Inten -- 1.5220 3.1185 98.1938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 2 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 3 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 4 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 5 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 6 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 7 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 8 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 9 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 10 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 11 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 12 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 13 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 14 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 18 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 21 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.9603 1672.4958 1695.3897 Red. masses -- 4.5389 9.5410 8.4343 Frc consts -- 6.3832 15.7245 14.2836 IR Inten -- 2.8026 13.5567 18.2370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 3 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 6 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 7 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 8 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 9 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 10 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 11 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 12 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 13 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 14 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 17 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 21 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3543 2175.7850 2985.5592 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9183 5.7043 IR Inten -- 616.7970 199.8035 0.5080 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 -0.01 -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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 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 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 18 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 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 0.03 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0785 3078.3781 3079.2668 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8568 5.8770 IR Inten -- 11.2890 6.3385 2.0285 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 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 10 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.53 11 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.17 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 13 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 14 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.19 -0.54 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 -- 3164.4658 3165.4334 3179.5177 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6760 10.5020 46.0281 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 2 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 3 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 4 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 5 1 -0.09 0.67 -0.07 -0.10 0.68 -0.07 0.02 -0.16 0.02 6 1 0.10 0.68 0.07 -0.09 -0.66 -0.07 -0.02 -0.16 -0.02 7 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 8 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 3189.8878 3220.1410 3226.9516 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8790 52.8137 86.2326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 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 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 6 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 7 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 8 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -0.28 0.42 0.50 0.27 -0.41 -0.49 21 1 -0.01 -0.02 0.02 0.27 0.41 -0.49 0.27 0.42 -0.50 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 -- 1434.848152103.220602772.47496 X 0.99984 0.00001 -0.01763 Y -0.00001 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85808 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485717.4 (Joules/Mol) 116.08924 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.76 163.44 239.37 270.60 (Kelvin) 319.16 347.40 489.70 564.43 643.90 708.42 790.85 839.11 864.10 975.29 1004.76 1053.66 1112.69 1151.53 1153.66 1265.68 1288.97 1401.40 1411.13 1414.20 1431.83 1523.30 1525.70 1541.52 1574.12 1582.01 1582.22 1676.87 1684.43 1700.65 1728.75 1732.44 1739.40 1784.71 1879.83 1921.74 2001.98 2002.06 2019.85 2026.16 2073.85 2129.43 2222.85 2406.35 2439.28 3020.50 3130.47 4295.55 4327.95 4429.09 4430.37 4552.95 4554.35 4574.61 4589.53 4633.06 4642.86 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339696D-68 -68.468909 -157.655489 Total V=0 0.421688D+17 16.624991 38.280457 Vib (Bot) 0.351277D-82 -82.454350 -189.858158 Vib (Bot) 1 0.330745D+01 0.519493 1.196176 Vib (Bot) 2 0.183229D+01 0.262995 0.605568 Vib (Bot) 3 0.180159D+01 0.255655 0.588667 Vib (Bot) 4 0.121272D+01 0.083761 0.192866 Vib (Bot) 5 0.106489D+01 0.027303 0.062868 Vib (Bot) 6 0.891024D+00 -0.050110 -0.115384 Vib (Bot) 7 0.811549D+00 -0.090685 -0.208811 Vib (Bot) 8 0.545429D+00 -0.263262 -0.606182 Vib (Bot) 9 0.456883D+00 -0.340195 -0.783329 Vib (Bot) 10 0.383953D+00 -0.415722 -0.957236 Vib (Bot) 11 0.336045D+00 -0.473602 -1.090509 Vib (Bot) 12 0.285596D+00 -0.544248 -1.253177 Vib (Bot) 13 0.260442D+00 -0.584289 -1.345376 Vib (Bot) 14 0.248477D+00 -0.604713 -1.392403 Vib (V=0) 0.436064D+03 2.639550 6.077788 Vib (V=0) 1 0.384503D+01 0.584899 1.346780 Vib (V=0) 2 0.239929D+01 0.380083 0.875172 Vib (V=0) 3 0.236968D+01 0.374690 0.862756 Vib (V=0) 4 0.181175D+01 0.258099 0.594294 Vib (V=0) 5 0.167643D+01 0.224385 0.516666 Vib (V=0) 6 0.152173D+01 0.182336 0.419845 Vib (V=0) 7 0.145321D+01 0.162329 0.373776 Vib (V=0) 8 0.123993D+01 0.093396 0.215053 Vib (V=0) 9 0.117730D+01 0.070889 0.163228 Vib (V=0) 10 0.113041D+01 0.053237 0.122582 Vib (V=0) 11 0.110243D+01 0.042352 0.097520 Vib (V=0) 12 0.107582D+01 0.031738 0.073080 Vib (V=0) 13 0.106376D+01 0.026845 0.061814 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015126 13.850339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008427 0.000001641 -0.000005506 2 6 0.000000462 -0.000001262 -0.000008580 3 6 -0.000000642 0.000006677 0.000001994 4 6 -0.000000345 -0.000005005 0.000004245 5 1 -0.000000998 0.000001526 0.000000305 6 1 -0.000002306 -0.000000411 -0.000000064 7 1 -0.000000411 -0.000000320 0.000000234 8 1 -0.000000225 0.000000059 -0.000000112 9 6 -0.000004053 -0.000003273 0.000005458 10 1 -0.000003652 -0.000007484 0.000002449 11 1 -0.000000135 0.000000645 -0.000001791 12 6 -0.000003360 0.000003501 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Job cpu time: 0 days 0 hours 2 minutes 21.9 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 22:15:32 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,-1.371551081,1.3717359253,0.0749590062 C,0,-1.3566465189,-1.3316724075,0.3198152815 C,0,-1.0826700954,-0.5663507828,1.451105796 C,0,-1.0902956186,0.8251726541,1.3250566271 H,0,-1.2130316612,2.4478797092,-0.1039038815 H,0,-1.1863122305,-2.4206627786,0.3371341617 H,0,-0.7123515037,-1.0388106504,2.3736207433 H,0,-0.7260016375,1.4597005479,2.1472813628 C,0,-2.3207167462,-0.8311895827,-0.7008698703 H,0,-2.1084494166,-1.3044484277,-1.6962693896 H,0,-3.347237306,-1.1788685757,-0.3950762571 C,0,-2.329198418,0.6855480593,-0.8381261076 H,0,-3.3597592328,1.0710894456,-0.5984582713 H,0,-2.1214369662,0.9748114175,-1.9025567802 C,0,1.4626458206,-1.1094063322,0.1894360986 C,0,0.4043414011,-0.7679527254,-0.8011303805 C,0,0.3965968095,0.6347641596,-0.9283694473 C,0,1.4501326567,1.1604602267,-0.0165071197 O,0,2.0655888244,0.0795919759,0.6453913095 H,0,0.1121095821,-1.4867575943,-1.5708307631 H,0,0.0971169806,1.2000995254,-1.8144823686 O,0,1.8993137177,-2.1490163408,0.656680044 O,0,1.8749846497,2.2718885516,0.2555472162 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1024 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.1623 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3972 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1006 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(10,20) 2.2316 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.9729 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 119.9222 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 96.7517 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 116.2578 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 98.0384 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 94.8308 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 119.9715 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 119.9233 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 96.7534 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 116.2569 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 98.039 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 94.8314 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.2163 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.7315 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 120.3284 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2164 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.7318 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.3283 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.0832 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 107.456 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 113.5606 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4409 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9405 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0793 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 99.9494 calculate D2E/DX2 analytically ! ! A26 A(1,12,9) 113.5593 calculate D2E/DX2 analytically ! ! A27 A(1,12,13) 107.4566 calculate D2E/DX2 analytically ! ! A28 A(1,12,14) 110.0824 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.0796 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.9436 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.4388 calculate D2E/DX2 analytically ! ! A32 A(16,15,19) 109.0184 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 134.7609 calculate D2E/DX2 analytically ! ! A34 A(19,15,22) 116.2185 calculate D2E/DX2 analytically ! ! A35 A(2,16,15) 100.0296 calculate D2E/DX2 analytically ! ! A36 A(2,16,17) 107.5773 calculate D2E/DX2 analytically ! ! A37 A(2,16,20) 88.6172 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 106.9978 calculate D2E/DX2 analytically ! ! A39 A(15,16,20) 120.5073 calculate D2E/DX2 analytically ! ! A40 A(17,16,20) 126.1493 calculate D2E/DX2 analytically ! ! A41 A(1,17,16) 107.5771 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 100.0231 calculate D2E/DX2 analytically ! ! A43 A(1,17,21) 88.6156 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 106.9986 calculate D2E/DX2 analytically ! ! A45 A(16,17,21) 126.1495 calculate D2E/DX2 analytically ! ! A46 A(18,17,21) 120.5104 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 109.0182 calculate D2E/DX2 analytically ! ! A48 A(17,18,23) 134.7615 calculate D2E/DX2 analytically ! ! A49 A(19,18,23) 116.218 calculate D2E/DX2 analytically ! ! A50 A(15,19,18) 107.9642 calculate D2E/DX2 analytically ! ! A51 A(10,20,16) 104.5912 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -169.2251 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 1.0607 calculate D2E/DX2 analytically ! ! D3 D(12,1,4,3) 33.6751 calculate D2E/DX2 analytically ! ! D4 D(12,1,4,8) -156.0391 calculate D2E/DX2 analytically ! ! D5 D(17,1,4,3) -65.8792 calculate D2E/DX2 analytically ! ! D6 D(17,1,4,8) 104.4067 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,9) -32.2189 calculate D2E/DX2 analytically ! ! D8 D(4,1,12,13) 88.5077 calculate D2E/DX2 analytically ! ! D9 D(4,1,12,14) -155.9723 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,9) 169.8593 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -69.4141 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) 46.1059 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 68.429 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -170.8444 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -55.3243 calculate D2E/DX2 analytically ! ! D16 D(4,1,17,16) 57.5172 calculate D2E/DX2 analytically ! ! D17 D(4,1,17,18) -54.0385 calculate D2E/DX2 analytically ! ! D18 D(4,1,17,21) -174.7985 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) 179.1713 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,18) 67.6156 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,21) -53.1444 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,16) -63.4203 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) -174.9761 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,21) 64.2639 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 169.2293 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) -1.0549 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,4) -33.6744 calculate D2E/DX2 analytically ! ! D28 D(9,2,3,7) 156.0414 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) 65.8819 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,7) -104.4023 calculate D2E/DX2 analytically ! ! D31 D(3,2,9,10) 155.9511 calculate D2E/DX2 analytically ! ! D32 D(3,2,9,11) -88.5263 calculate D2E/DX2 analytically ! ! D33 D(3,2,9,12) 32.2005 calculate D2E/DX2 analytically ! ! D34 D(6,2,9,10) -46.1305 calculate D2E/DX2 analytically ! ! D35 D(6,2,9,11) 69.3921 calculate D2E/DX2 analytically ! ! D36 D(6,2,9,12) -169.8812 calculate D2E/DX2 analytically ! ! D37 D(16,2,9,10) 55.3006 calculate D2E/DX2 analytically ! ! D38 D(16,2,9,11) 170.8232 calculate D2E/DX2 analytically ! ! D39 D(16,2,9,12) -68.4501 calculate D2E/DX2 analytically ! ! D40 D(3,2,16,15) 54.0247 calculate D2E/DX2 analytically ! ! D41 D(3,2,16,17) -57.533 calculate D2E/DX2 analytically ! ! D42 D(3,2,16,20) 174.7823 calculate D2E/DX2 analytically ! ! D43 D(6,2,16,15) -67.6286 calculate D2E/DX2 analytically ! ! D44 D(6,2,16,17) -179.1863 calculate D2E/DX2 analytically ! ! D45 D(6,2,16,20) 53.1291 calculate D2E/DX2 analytically ! ! D46 D(9,2,16,15) 174.9638 calculate D2E/DX2 analytically ! ! D47 D(9,2,16,17) 63.4061 calculate D2E/DX2 analytically ! ! D48 D(9,2,16,20) -64.2786 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) 0.0044 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,8) -170.3221 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,1) 170.3292 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,8) 0.0027 calculate D2E/DX2 analytically ! ! D53 D(2,9,10,20) -33.7847 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,20) -149.946 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,20) 92.0453 calculate D2E/DX2 analytically ! ! D56 D(2,9,12,1) 0.0126 calculate D2E/DX2 analytically ! ! D57 D(2,9,12,13) -119.7959 calculate D2E/DX2 analytically ! ! D58 D(2,9,12,14) 123.8415 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,1) -123.8157 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.3757 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0132 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,1) 119.8211 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0126 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.35 calculate D2E/DX2 analytically ! ! D65 D(9,10,20,16) -20.1579 calculate D2E/DX2 analytically ! ! D66 D(19,15,16,2) -111.686 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,17) 0.323 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,20) 153.9688 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,2) 68.8941 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,17) -179.097 calculate D2E/DX2 analytically ! ! D71 D(22,15,16,20) -25.4511 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,18) -0.5273 calculate D2E/DX2 analytically ! ! D73 D(22,15,19,18) 179.0136 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,1) 0.009 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,18) 106.7323 calculate D2E/DX2 analytically ! ! D76 D(2,16,17,21) -101.5299 calculate D2E/DX2 analytically ! ! D77 D(15,16,17,1) -106.7214 calculate D2E/DX2 analytically ! ! D78 D(15,16,17,18) 0.0019 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,21) 151.7397 calculate D2E/DX2 analytically ! ! D80 D(20,16,17,1) 101.5501 calculate D2E/DX2 analytically ! ! D81 D(20,16,17,18) -151.7266 calculate D2E/DX2 analytically ! ! D82 D(20,16,17,21) 0.0112 calculate D2E/DX2 analytically ! ! D83 D(15,16,20,10) 139.6439 calculate D2E/DX2 analytically ! ! D84 D(17,16,20,10) -72.0742 calculate D2E/DX2 analytically ! ! D85 D(1,17,18,19) 111.6802 calculate D2E/DX2 analytically ! ! D86 D(1,17,18,23) -68.9016 calculate D2E/DX2 analytically ! ! D87 D(16,17,18,19) -0.3262 calculate D2E/DX2 analytically ! ! D88 D(16,17,18,23) 179.092 calculate D2E/DX2 analytically ! ! D89 D(21,17,18,19) -153.9798 calculate D2E/DX2 analytically ! ! D90 D(21,17,18,23) 25.4385 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,15) 0.5284 calculate D2E/DX2 analytically ! ! D92 D(23,18,19,15) -179.0111 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 -1.371551 1.371736 0.074959 2 6 0 -1.356647 -1.331672 0.319815 3 6 0 -1.082670 -0.566351 1.451106 4 6 0 -1.090296 0.825173 1.325057 5 1 0 -1.213032 2.447880 -0.103904 6 1 0 -1.186312 -2.420663 0.337134 7 1 0 -0.712352 -1.038811 2.373621 8 1 0 -0.726002 1.459701 2.147281 9 6 0 -2.320717 -0.831190 -0.700870 10 1 0 -2.108449 -1.304448 -1.696269 11 1 0 -3.347237 -1.178869 -0.395076 12 6 0 -2.329198 0.685548 -0.838126 13 1 0 -3.359759 1.071089 -0.598458 14 1 0 -2.121437 0.974811 -1.902557 15 6 0 1.462646 -1.109406 0.189436 16 6 0 0.404341 -0.767953 -0.801130 17 6 0 0.396597 0.634764 -0.928369 18 6 0 1.450133 1.160460 -0.016507 19 8 0 2.065589 0.079592 0.645391 20 1 0 0.112110 -1.486758 -1.570831 21 1 0 0.097117 1.200100 -1.814482 22 8 0 1.899314 -2.149016 0.656680 23 8 0 1.874985 2.271889 0.255547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714515 0.000000 3 C 2.394454 1.393054 0.000000 4 C 1.393047 2.394459 1.397242 0.000000 5 H 1.102364 3.805940 3.394206 2.165680 0.000000 6 H 3.805961 1.102367 2.165675 3.394209 4.888551 7 H 3.395456 2.172326 1.100631 2.171811 4.306486 8 H 2.172324 3.395454 2.171810 1.100631 2.506298 9 C 2.521053 1.490541 2.496778 2.891686 3.512212 10 H 3.292754 2.151870 3.391605 3.834101 4.173412 11 H 3.260345 2.120583 2.985269 3.474021 4.218165 12 C 1.490526 2.521084 2.891655 2.496745 2.211498 13 H 2.120578 3.260207 3.473767 2.985105 2.597802 14 H 2.151847 3.292979 3.834224 3.391627 2.496053 15 C 3.768533 2.831044 2.892292 3.398491 4.460895 16 C 2.915406 2.162262 2.706366 3.048386 3.666551 17 C 2.162439 2.915253 3.048411 2.706480 2.560866 18 C 2.831060 3.768534 3.398655 2.892402 2.959313 19 O 3.716041 3.716095 3.313299 3.313222 4.113342 20 H 3.616747 2.399133 3.377388 3.895762 4.403322 21 H 2.399257 3.616424 3.895678 3.377458 2.489884 22 O 4.840729 3.373841 3.468165 4.269695 5.603270 23 O 3.373853 4.840787 4.269975 3.468389 3.113844 6 7 8 9 10 6 H 0.000000 7 H 2.506278 0.000000 8 H 4.306476 2.508779 0.000000 9 C 2.211504 3.475980 3.987889 0.000000 10 H 2.496197 4.310877 4.931994 1.122431 0.000000 11 H 2.597649 3.824647 4.505164 1.126115 1.800963 12 C 3.512260 3.987847 3.475947 1.522959 2.178354 13 H 4.218002 4.504853 3.824498 2.169968 2.900715 14 H 4.173718 4.932128 4.310864 2.178395 2.288613 15 C 2.959423 3.083222 3.901749 3.896650 4.043099 16 C 2.560718 3.376301 3.864356 2.727635 2.720886 17 C 3.666433 3.864422 3.376444 3.095896 3.259674 18 C 4.460980 3.902030 3.083356 4.319065 4.643370 19 O 4.113533 3.457536 3.457362 4.677779 4.982122 20 H 2.489660 4.054515 4.817510 2.665567 2.231559 21 H 4.403018 4.817485 4.054687 3.348461 3.339350 22 O 3.113999 3.316811 4.704998 4.624745 4.723540 23 O 5.603413 4.705451 3.317143 5.305444 5.698028 11 12 13 14 15 11 H 0.000000 12 C 2.169964 0.000000 13 H 2.259166 1.126117 0.000000 14 H 2.900590 1.122431 1.800940 0.000000 15 C 4.845767 4.319239 5.350788 4.643926 0.000000 16 C 3.795797 3.096171 4.194235 3.260356 1.489235 17 C 4.194039 2.727761 3.795976 2.721244 2.329824 18 C 5.350751 3.896658 4.845793 4.043236 2.279224 19 O 5.653758 4.677837 5.653727 4.982433 1.408954 20 H 3.666644 3.348993 4.420629 3.340373 2.250529 21 H 4.420156 2.665528 3.666790 2.231702 3.348757 22 O 5.438168 5.305612 6.293036 5.698634 1.220567 23 O 6.293063 4.624689 5.438179 4.723474 3.406985 16 17 18 19 20 16 C 0.000000 17 C 1.408497 0.000000 18 C 2.329826 1.489224 0.000000 19 O 2.360191 2.360185 1.408961 0.000000 20 H 1.092940 2.234848 3.348730 3.343826 0.000000 21 H 2.234838 1.092927 2.250542 3.343860 2.697924 22 O 2.503496 3.538358 3.406990 2.234831 2.931636 23 O 3.538360 2.503491 1.220568 2.234832 4.535505 21 22 23 21 H 0.000000 22 O 4.535541 0.000000 23 O 2.931649 4.439133 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 -1.303508 -1.357214 -0.297139 2 6 0 -1.303483 1.357301 -0.296775 3 6 0 -0.846220 0.698809 -1.436028 4 6 0 -0.846189 -0.698433 -1.436194 5 1 0 -1.153366 -2.444234 -0.192011 6 1 0 -1.153430 2.444317 -0.191452 7 1 0 -0.349220 1.254686 -2.245583 8 1 0 -0.349125 -1.254093 -2.245859 9 6 0 -2.401608 0.761405 0.516086 10 1 0 -2.352113 1.143964 1.570150 11 1 0 -3.376256 1.129675 0.088800 12 6 0 -2.401722 -0.761554 0.515746 13 1 0 -3.376331 -1.129491 0.088082 14 1 0 -2.352528 -1.144649 1.569629 15 6 0 1.467039 1.139566 0.243234 16 6 0 0.277312 0.704253 1.026097 17 6 0 0.277260 -0.704244 1.026095 18 6 0 1.466965 -1.139658 0.243278 19 8 0 2.154951 -0.000073 -0.218451 20 1 0 -0.142178 1.348983 1.802544 21 1 0 -0.142425 -1.348941 1.802445 22 8 0 1.949570 2.219503 -0.057906 23 8 0 1.949465 -2.219630 -0.057788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577925 0.8580846 0.6509495 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 468.6215527954 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) = -0.515047961403E-01 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr 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 -- -1.55276 -1.45887 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68081 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083410 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150360 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861275 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861279 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 0.847287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909901 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 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 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678889 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206869 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206928 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678880 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 6.258661 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826733 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826731 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265263 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265266 Mulliken charges: 1 1 C -0.083410 2 C -0.083422 3 C -0.150340 4 C -0.150360 5 H 0.138725 6 H 0.138721 7 H 0.152713 8 H 0.152714 9 C -0.140037 10 H 0.090099 11 H 0.099378 12 C -0.140043 13 H 0.099379 14 H 0.090103 15 C 0.321111 16 C -0.206869 17 C -0.206928 18 C 0.321120 19 O -0.258661 20 H 0.173267 21 H 0.173269 22 O -0.265263 23 O -0.265266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055315 2 C 0.055298 3 C 0.002373 4 C 0.002353 9 C 0.049441 12 C 0.049440 15 C 0.321111 16 C -0.033602 17 C -0.033659 18 C 0.321120 19 O -0.258661 22 O -0.265263 23 O -0.265266 APT charges: 1 1 C -0.066438 2 C -0.066597 3 C -0.188933 4 C -0.189024 5 H 0.098164 6 H 0.098177 7 H 0.147449 8 H 0.147448 9 C -0.041880 10 H 0.036075 11 H 0.050500 12 C -0.041909 13 H 0.050502 14 H 0.036087 15 C 1.114977 16 C -0.150609 17 C -0.150813 18 C 1.115059 19 O -0.809759 20 H 0.116783 21 H 0.116797 22 O -0.711015 23 O -0.711043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031726 2 C 0.031580 3 C -0.041484 4 C -0.041576 9 C 0.044695 12 C 0.044680 15 C 1.114977 16 C -0.033825 17 C -0.034016 18 C 1.115059 19 O -0.809759 22 O -0.711015 23 O -0.711043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0003 Z= 1.9277 Tot= 6.1663 N-N= 4.686215527954D+02 E-N=-8.394464472245D+02 KE=-4.711706311860D+01 Exact polarizability: 98.589 0.000 121.594 0.851 -0.001 82.627 Approx polarizability: 66.326 -0.001 116.028 0.817 -0.002 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4327 -1.7695 -1.5904 -0.4510 -0.0104 0.4688 Low frequencies --- 1.3229 62.4178 111.7374 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5145561 23.5771249 8.9856394 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4327 62.4178 111.7374 Red. masses -- 6.7022 4.3324 6.8016 Frc consts -- 2.5681 0.0099 0.0500 IR Inten -- 71.5619 1.5331 3.4387 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 6 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 7 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 8 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 9 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 10 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 11 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 13 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 15 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 17 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 21 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 22 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 23 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.21 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.5959 166.3716 188.0761 Red. masses -- 7.1835 15.5206 2.2265 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9928 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 2 6 0.11 0.07 0.06 -0.02 0.00 0.00 0.09 -0.05 0.03 3 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 4 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 5 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 6 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 7 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 8 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 9 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 10 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 11 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 12 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 13 1 -0.07 0.16 0.11 -0.01 0.00 0.04 -0.11 0.24 -0.37 14 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 15 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 16 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 17 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 18 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 20 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 21 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 23 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 221.8255 241.4528 340.3607 Red. masses -- 4.0738 3.2194 3.0430 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6977 0.6179 0.4186 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 2 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 3 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 4 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 5 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 6 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 7 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 8 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 9 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 10 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 11 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.34 12 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 13 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 14 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 15 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 20 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 21 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 22 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 23 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.3002 447.5304 492.3786 Red. masses -- 10.8419 7.7064 2.1133 Frc consts -- 0.9831 0.9094 0.3019 IR Inten -- 18.4965 0.2206 0.3112 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.06 0.06 0.00 0.07 0.09 0.03 0.06 2 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 3 6 -0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 4 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 5 1 0.10 0.02 0.12 0.02 -0.02 0.02 0.13 0.03 0.06 6 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 7 1 -0.07 0.00 0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 8 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 9 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 10 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 11 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 12 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 13 1 0.01 0.00 -0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 14 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 15 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 16 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 17 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 18 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 19 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 20 1 0.20 0.01 -0.11 0.08 -0.18 0.37 -0.03 0.05 -0.07 21 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 22 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 23 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6669 583.2092 600.5803 Red. masses -- 6.4141 5.5394 5.4336 Frc consts -- 1.1418 1.1101 1.1547 IR Inten -- 11.8637 0.8292 0.7991 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 2 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 3 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 4 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 5 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 6 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 7 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 8 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 9 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 10 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 11 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 12 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 13 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 14 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 15 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 16 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 17 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 18 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 19 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 20 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 21 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 22 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 23 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.8610 698.3420 732.3313 Red. masses -- 7.2721 12.1323 5.9024 Frc consts -- 1.9688 3.4860 1.8651 IR Inten -- 6.6297 1.3973 5.9405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 2 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 0.02 3 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 -0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 0.05 0.12 6 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 7 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 8 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 9 6 0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 10 1 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 11 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 12 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 14 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 15 6 0.26 0.04 0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 16 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 17 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 18 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 19 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 20 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 21 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 0.41 0.19 0.20 22 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 23 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 19 20 21 A A A Frequencies -- 773.3572 800.3522 801.8329 Red. masses -- 6.3600 1.2579 1.1393 Frc consts -- 2.2411 0.4748 0.4316 IR Inten -- 2.2926 0.8971 62.6025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 4 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 5 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 6 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 7 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.40 -0.06 0.22 8 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.40 0.06 0.22 9 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 10 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 11 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 12 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 13 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 14 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 15 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 17 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 18 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 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 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 21 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6921 895.8796 974.0247 Red. masses -- 1.5251 1.1396 1.5972 Frc consts -- 0.6954 0.5389 0.8928 IR Inten -- 1.6599 15.7310 0.1946 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 2 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 3 6 -0.01 0.04 -0.08 0.05 0.01 0.04 0.10 0.04 -0.03 4 6 0.01 0.04 0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 5 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 0.32 -0.01 0.14 6 1 0.45 -0.18 0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 7 1 0.17 0.01 0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 8 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 9 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 10 1 0.12 0.02 -0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 11 1 -0.15 0.02 0.20 -0.01 0.11 0.09 -0.12 0.03 0.14 12 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 13 1 0.15 0.02 -0.19 -0.01 -0.11 0.09 0.12 0.03 -0.14 14 1 -0.12 0.02 0.01 0.06 0.09 0.03 -0.09 0.07 0.02 15 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 17 6 0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 18 6 0.01 0.00 -0.01 -0.01 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 -0.02 0.00 20 1 0.02 0.06 0.01 -0.35 0.09 -0.31 0.30 -0.15 0.31 21 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7840 982.9180 995.1724 Red. masses -- 1.3120 1.4260 1.8981 Frc consts -- 0.7436 0.8117 1.1076 IR Inten -- 1.7856 6.1635 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 2 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 4 6 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 5 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 6 1 -0.38 0.05 -0.23 -0.19 0.03 -0.14 0.26 0.06 0.14 7 1 0.19 -0.01 0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 8 1 0.19 0.01 0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 9 6 0.01 -0.03 -0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 10 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 11 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 12 6 0.01 0.03 -0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 13 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 14 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 15 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 16 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 17 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 18 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 0.34 -0.15 0.31 21 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7448 1060.4136 1071.4102 Red. masses -- 2.1779 1.6523 1.9832 Frc consts -- 1.4384 1.0947 1.3413 IR Inten -- 1.7675 2.3276 7.1326 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 2 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 3 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 4 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 5 1 0.25 -0.09 -0.45 -0.22 -0.01 -0.08 -0.04 -0.03 -0.04 6 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 7 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 8 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 9 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 10 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 11 1 -0.08 0.17 0.08 0.11 -0.08 -0.20 0.09 0.00 -0.15 12 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 13 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 -0.09 0.00 0.15 14 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 15 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 16 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 17 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 18 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 19 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 20 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 21 1 -0.05 -0.20 -0.11 -0.05 -0.19 -0.22 -0.56 0.30 0.08 22 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0699 1099.5555 1099.6980 Red. masses -- 1.6002 2.3291 1.7802 Frc consts -- 1.1286 1.6591 1.2684 IR Inten -- 5.1842 7.7840 13.9606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.10 -0.08 0.03 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 5 1 0.03 0.03 0.16 0.03 0.00 -0.06 -0.05 -0.11 -0.16 6 1 0.03 -0.03 0.16 0.04 0.00 -0.05 0.05 -0.11 0.16 7 1 -0.02 0.03 0.01 -0.01 -0.01 0.00 -0.14 0.34 0.19 8 1 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.14 0.34 -0.19 9 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 0.10 0.01 -0.02 10 1 0.06 0.05 -0.05 0.01 0.04 -0.01 0.08 0.25 -0.10 11 1 -0.05 -0.19 0.01 0.01 0.03 -0.04 0.23 0.18 -0.22 12 6 0.03 0.03 -0.02 -0.02 -0.02 0.01 -0.10 0.01 0.02 13 1 -0.05 0.19 0.01 0.00 -0.02 -0.03 -0.23 0.18 0.23 14 1 0.06 -0.05 -0.05 0.00 -0.03 0.00 -0.08 0.25 0.10 15 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.02 0.00 16 6 -0.11 0.03 0.06 0.12 0.01 -0.10 -0.04 0.02 0.00 17 6 -0.11 -0.03 0.06 0.12 -0.01 -0.10 0.04 0.02 0.01 18 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.01 0.00 19 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 20 1 0.27 0.55 -0.16 0.43 0.42 -0.28 0.01 -0.13 0.15 21 1 0.27 -0.55 -0.16 0.42 -0.43 -0.29 -0.02 -0.12 -0.14 22 8 0.02 0.05 -0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 23 8 0.02 -0.05 -0.02 -0.04 0.06 0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4818 1170.7421 1182.0145 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9707 0.9289 1.0062 IR Inten -- 1.6766 1.5594 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 2 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 6 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 7 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 8 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 9 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 10 1 0.26 0.35 -0.18 -0.05 -0.41 0.09 0.00 -0.11 0.03 11 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 12 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 13 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 14 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 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 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 21 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5403 1204.1086 1208.9457 Red. masses -- 1.4137 1.1489 3.0721 Frc consts -- 1.2025 0.9814 2.6454 IR Inten -- 1.1213 32.9327 234.1880 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 2 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 3 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 6 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 7 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 8 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 9 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 10 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 11 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 12 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 13 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 14 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 15 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 16 6 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 0.02 17 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 18 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 19 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 20 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 21 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4348 1306.5519 1335.6795 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6927 10.9662 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 2 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 3 6 -0.01 0.01 0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 4 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 5 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 6 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 7 1 -0.02 0.04 0.04 0.01 -0.08 -0.05 -0.07 0.39 0.22 8 1 -0.02 -0.04 0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.25 0.39 -0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 11 1 0.19 0.35 -0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 14 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 15 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 16 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 17 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 0.03 0.00 0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 21 1 0.03 0.00 0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 22 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4441 1391.5005 1403.8691 Red. masses -- 1.1137 8.0141 1.4330 Frc consts -- 1.2704 9.1427 1.6640 IR Inten -- 2.7654 207.4746 10.5837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 2 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 3 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 4 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 5 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 6 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 7 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 8 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 9 6 -0.03 0.05 0.02 0.02 0.01 -0.01 -0.08 -0.08 0.05 10 1 0.44 -0.24 0.08 -0.12 0.04 -0.01 0.48 -0.12 0.03 11 1 0.07 -0.25 -0.41 -0.02 0.06 0.11 0.11 -0.17 -0.42 12 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 13 1 -0.07 -0.25 0.41 -0.03 -0.10 0.17 0.11 0.17 -0.42 14 1 -0.43 -0.24 -0.08 -0.18 -0.07 -0.02 0.48 0.12 0.03 15 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 19 8 0.00 0.00 0.00 -0.28 0.00 0.18 -0.01 0.00 0.01 20 1 -0.03 -0.01 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 21 1 0.03 -0.02 0.00 -0.22 0.24 0.18 -0.04 0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2520 1441.4017 1480.0289 Red. masses -- 2.1028 2.3165 5.6580 Frc consts -- 2.4570 2.8357 7.3022 IR Inten -- 1.5220 3.1185 98.1938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 2 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 3 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 4 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 5 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 6 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 7 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 8 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 9 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 10 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 11 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 12 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 13 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 14 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 18 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 21 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.9603 1672.4958 1695.3897 Red. masses -- 4.5389 9.5410 8.4343 Frc consts -- 6.3832 15.7245 14.2836 IR Inten -- 2.8026 13.5567 18.2370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 3 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 6 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 7 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 8 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 9 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 10 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 11 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 12 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 13 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 14 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 17 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 21 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3543 2175.7850 2985.5592 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9183 5.7043 IR Inten -- 616.7970 199.8035 0.5080 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 -0.01 -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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 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 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 18 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 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 0.03 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0785 3078.3781 3079.2668 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8568 5.8770 IR Inten -- 11.2890 6.3385 2.0285 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 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 10 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.53 11 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.17 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 13 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 14 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.19 -0.54 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 -- 3164.4658 3165.4334 3179.5177 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6760 10.5020 46.0281 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 2 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 3 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 4 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 5 1 -0.09 0.67 -0.07 -0.10 0.68 -0.07 0.02 -0.16 0.02 6 1 0.10 0.68 0.07 -0.09 -0.66 -0.07 -0.02 -0.16 -0.02 7 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 8 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 3189.8878 3220.1410 3226.9516 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8790 52.8137 86.2326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 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 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 6 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 7 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 8 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -0.28 0.42 0.50 0.27 -0.41 -0.49 21 1 -0.01 -0.02 0.02 0.27 0.41 -0.49 0.27 0.42 -0.50 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 -- 1434.848152103.220602772.47496 X 0.99984 0.00001 -0.01763 Y -0.00001 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85808 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485717.4 (Joules/Mol) 116.08924 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.76 163.44 239.37 270.60 (Kelvin) 319.16 347.40 489.70 564.43 643.90 708.42 790.85 839.11 864.10 975.29 1004.76 1053.66 1112.69 1151.53 1153.66 1265.68 1288.97 1401.40 1411.13 1414.20 1431.83 1523.30 1525.70 1541.52 1574.12 1582.01 1582.22 1676.87 1684.43 1700.65 1728.75 1732.44 1739.40 1784.71 1879.83 1921.74 2001.98 2002.06 2019.85 2026.16 2073.85 2129.43 2222.85 2406.35 2439.28 3020.50 3130.47 4295.55 4327.95 4429.09 4430.37 4552.95 4554.35 4574.61 4589.53 4633.06 4642.86 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339696D-68 -68.468909 -157.655489 Total V=0 0.421688D+17 16.624991 38.280457 Vib (Bot) 0.351277D-82 -82.454350 -189.858158 Vib (Bot) 1 0.330745D+01 0.519493 1.196176 Vib (Bot) 2 0.183229D+01 0.262995 0.605568 Vib (Bot) 3 0.180159D+01 0.255655 0.588667 Vib (Bot) 4 0.121272D+01 0.083761 0.192866 Vib (Bot) 5 0.106489D+01 0.027303 0.062868 Vib (Bot) 6 0.891024D+00 -0.050110 -0.115384 Vib (Bot) 7 0.811549D+00 -0.090685 -0.208811 Vib (Bot) 8 0.545429D+00 -0.263262 -0.606182 Vib (Bot) 9 0.456883D+00 -0.340195 -0.783329 Vib (Bot) 10 0.383953D+00 -0.415722 -0.957236 Vib (Bot) 11 0.336045D+00 -0.473602 -1.090509 Vib (Bot) 12 0.285596D+00 -0.544248 -1.253177 Vib (Bot) 13 0.260442D+00 -0.584289 -1.345376 Vib (Bot) 14 0.248477D+00 -0.604713 -1.392403 Vib (V=0) 0.436064D+03 2.639550 6.077788 Vib (V=0) 1 0.384503D+01 0.584899 1.346780 Vib (V=0) 2 0.239929D+01 0.380083 0.875172 Vib (V=0) 3 0.236968D+01 0.374690 0.862756 Vib (V=0) 4 0.181175D+01 0.258099 0.594294 Vib (V=0) 5 0.167643D+01 0.224385 0.516666 Vib (V=0) 6 0.152173D+01 0.182336 0.419845 Vib (V=0) 7 0.145321D+01 0.162329 0.373776 Vib (V=0) 8 0.123993D+01 0.093396 0.215053 Vib (V=0) 9 0.117730D+01 0.070889 0.163228 Vib (V=0) 10 0.113041D+01 0.053237 0.122582 Vib (V=0) 11 0.110243D+01 0.042352 0.097520 Vib (V=0) 12 0.107582D+01 0.031738 0.073080 Vib (V=0) 13 0.106376D+01 0.026845 0.061814 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015126 13.850339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008425 0.000001641 -0.000005506 2 6 0.000000464 -0.000001262 -0.000008582 3 6 -0.000000643 0.000006678 0.000001995 4 6 -0.000000344 -0.000005006 0.000004246 5 1 -0.000000998 0.000001526 0.000000305 6 1 -0.000002306 -0.000000411 -0.000000064 7 1 -0.000000411 -0.000000320 0.000000234 8 1 -0.000000225 0.000000059 -0.000000112 9 6 -0.000004053 -0.000003273 0.000005458 10 1 -0.000003652 -0.000007484 0.000002449 11 1 -0.000000135 0.000000645 -0.000001791 12 6 -0.000003360 0.000003500 0.000002398 13 1 -0.000000164 -0.000000744 0.000000557 14 1 -0.000002033 0.000001681 -0.000000443 15 6 -0.000002403 -0.000001989 0.000001695 16 6 0.000002468 -0.000000555 -0.000004246 17 6 -0.000001909 -0.000001674 0.000004325 18 6 -0.000002906 0.000002009 -0.000000600 19 8 0.000001672 0.000000488 0.000000584 20 1 0.000005873 0.000005560 -0.000000253 21 1 0.000004842 -0.000000901 -0.000002906 22 8 0.000001529 -0.000001891 -0.000000229 23 8 0.000000266 0.000001724 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008582 RMS 0.000003046 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006617 RMS 0.000001482 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 --- -0.06414 0.00107 0.00313 0.00794 0.00815 Eigenvalues --- 0.01013 0.01077 0.01143 0.01374 0.01634 Eigenvalues --- 0.01860 0.02141 0.02297 0.02366 0.02550 Eigenvalues --- 0.03254 0.03352 0.03446 0.03582 0.03624 Eigenvalues --- 0.03787 0.03849 0.04192 0.04482 0.04892 Eigenvalues --- 0.05015 0.05632 0.05814 0.06425 0.07837 Eigenvalues --- 0.08513 0.08681 0.11030 0.11104 0.11524 Eigenvalues --- 0.12518 0.14154 0.15990 0.16610 0.24110 Eigenvalues --- 0.29188 0.29760 0.30954 0.31697 0.32903 Eigenvalues --- 0.33857 0.34753 0.35174 0.35404 0.35777 Eigenvalues --- 0.36192 0.37257 0.37622 0.38906 0.39560 Eigenvalues --- 0.40082 0.42468 0.49494 0.53551 0.60476 Eigenvalues --- 0.67122 1.17462 1.18336 Eigenvectors required to have negative eigenvalues: R4 R8 R21 D79 D81 1 0.57379 0.54116 -0.14185 0.12914 -0.12878 R9 R1 R5 D3 D27 1 0.12560 -0.12479 -0.12417 -0.11643 0.11596 Angle between quadratic step and forces= 68.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014891 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R4 4.08642 0.00000 0.00000 -0.00010 -0.00010 4.08632 R5 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81671 0.00000 0.00000 -0.00002 -0.00002 2.81670 R8 4.08608 0.00000 0.00000 0.00024 0.00024 4.08632 R9 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R10 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87798 0.00001 0.00000 0.00001 0.00001 2.87799 R15 4.21703 0.00001 0.00000 0.00072 0.00072 4.21775 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R18 2.81425 0.00000 0.00000 -0.00001 -0.00001 2.81424 R19 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R20 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R21 2.66167 0.00000 0.00000 -0.00002 -0.00002 2.66166 R22 2.06536 0.00000 0.00000 -0.00002 -0.00002 2.06534 R23 2.81422 0.00000 0.00000 0.00001 0.00001 2.81424 R24 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R25 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09302 A3 1.68864 0.00000 0.00000 -0.00003 -0.00003 1.68861 A4 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A5 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A6 1.65511 0.00000 0.00000 0.00009 0.00009 1.65520 A7 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A8 2.09306 0.00000 0.00000 -0.00003 -0.00003 2.09302 A9 1.68867 0.00000 0.00000 -0.00006 -0.00006 1.68861 A10 2.02907 0.00000 0.00000 0.00001 0.00001 2.02907 A11 1.71110 0.00000 0.00000 -0.00001 -0.00001 1.71110 A12 1.65512 0.00000 0.00000 0.00008 0.00008 1.65520 A13 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A14 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A15 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A16 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A17 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A18 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A19 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A20 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A21 1.98201 0.00000 0.00000 -0.00001 -0.00001 1.98199 A22 1.85774 0.00000 0.00000 -0.00004 -0.00004 1.85771 A23 1.91882 0.00000 0.00000 0.00007 0.00007 1.91890 A24 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A25 1.74445 0.00000 0.00000 -0.00016 -0.00016 1.74428 A26 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A27 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A28 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A29 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90377 A30 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A31 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A32 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A33 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A34 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A35 1.74585 0.00000 0.00000 -0.00013 -0.00013 1.74572 A36 1.87758 0.00000 0.00000 0.00000 0.00000 1.87757 A37 1.54666 0.00000 0.00000 0.00005 0.00005 1.54671 A38 1.86746 0.00000 0.00000 0.00001 0.00001 1.86748 A39 2.10325 0.00000 0.00000 0.00004 0.00004 2.10329 A40 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A41 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A42 1.74573 0.00000 0.00000 -0.00001 -0.00001 1.74572 A43 1.54663 0.00000 0.00000 0.00008 0.00008 1.54671 A44 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A45 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A46 2.10330 0.00000 0.00000 -0.00002 -0.00002 2.10329 A47 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A48 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A49 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A50 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A51 1.82546 0.00000 0.00000 0.00006 0.00006 1.82552 D1 -2.95354 0.00000 0.00000 -0.00004 -0.00004 -2.95357 D2 0.01851 0.00000 0.00000 -0.00006 -0.00006 0.01845 D3 0.58774 0.00000 0.00000 0.00004 0.00004 0.58778 D4 -2.72340 0.00000 0.00000 0.00001 0.00001 -2.72339 D5 -1.14981 0.00000 0.00000 -0.00005 -0.00005 -1.14986 D6 1.82224 0.00000 0.00000 -0.00008 -0.00008 1.82216 D7 -0.56233 0.00000 0.00000 0.00012 0.00012 -0.56220 D8 1.54475 0.00000 0.00000 0.00009 0.00009 1.54484 D9 -2.72223 0.00000 0.00000 0.00009 0.00009 -2.72214 D10 2.96460 0.00000 0.00000 0.00019 0.00019 2.96480 D11 -1.21150 0.00000 0.00000 0.00016 0.00016 -1.21134 D12 0.80470 0.00000 0.00000 0.00016 0.00016 0.80486 D13 1.19431 0.00000 0.00000 0.00014 0.00014 1.19446 D14 -2.98180 0.00000 0.00000 0.00012 0.00012 -2.98168 D15 -0.96559 0.00000 0.00000 0.00011 0.00011 -0.96548 D16 1.00387 0.00000 0.00000 0.00016 0.00016 1.00402 D17 -0.94315 0.00000 0.00000 0.00016 0.00016 -0.94299 D18 -3.05081 0.00000 0.00000 0.00017 0.00017 -3.05064 D19 3.12713 0.00000 0.00000 0.00015 0.00015 3.12728 D20 1.18011 0.00000 0.00000 0.00016 0.00016 1.18027 D21 -0.92755 0.00000 0.00000 0.00016 0.00016 -0.92739 D22 -1.10689 0.00000 0.00000 0.00016 0.00016 -1.10674 D23 -3.05391 0.00000 0.00000 0.00016 0.00016 -3.05374 D24 1.12162 0.00000 0.00000 0.00017 0.00017 1.12178 D25 2.95361 0.00000 0.00000 -0.00003 -0.00003 2.95357 D26 -0.01841 0.00000 0.00000 -0.00004 -0.00004 -0.01845 D27 -0.58773 0.00000 0.00000 -0.00005 -0.00005 -0.58778 D28 2.72344 0.00000 0.00000 -0.00005 -0.00005 2.72339 D29 1.14986 0.00000 0.00000 0.00001 0.00001 1.14986 D30 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D31 2.72186 0.00000 0.00000 0.00028 0.00028 2.72214 D32 -1.54508 0.00000 0.00000 0.00023 0.00023 -1.54484 D33 0.56200 0.00000 0.00000 0.00020 0.00020 0.56220 D34 -0.80513 0.00000 0.00000 0.00027 0.00027 -0.80486 D35 1.21112 0.00000 0.00000 0.00022 0.00022 1.21134 D36 -2.96499 0.00000 0.00000 0.00019 0.00019 -2.96480 D37 0.96518 0.00000 0.00000 0.00030 0.00030 0.96548 D38 2.98143 0.00000 0.00000 0.00026 0.00026 2.98168 D39 -1.19468 0.00000 0.00000 0.00022 0.00022 -1.19446 D40 0.94291 0.00000 0.00000 0.00008 0.00008 0.94299 D41 -1.00414 0.00000 0.00000 0.00012 0.00012 -1.00402 D42 3.05053 0.00000 0.00000 0.00012 0.00012 3.05064 D43 -1.18034 0.00000 0.00000 0.00007 0.00007 -1.18027 D44 -3.12739 0.00000 0.00000 0.00011 0.00011 -3.12728 D45 0.92728 0.00000 0.00000 0.00011 0.00011 0.92739 D46 3.05369 0.00000 0.00000 0.00005 0.00005 3.05374 D47 1.10664 0.00000 0.00000 0.00009 0.00009 1.10674 D48 -1.12187 0.00000 0.00000 0.00009 0.00009 -1.12178 D49 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D50 -2.97268 0.00000 0.00000 -0.00005 -0.00005 -2.97273 D51 2.97281 0.00000 0.00000 -0.00007 -0.00007 2.97273 D52 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D53 -0.58965 0.00000 0.00000 -0.00032 -0.00032 -0.58997 D54 -2.61705 0.00000 0.00000 -0.00029 -0.00029 -2.61735 D55 1.60649 0.00000 0.00000 -0.00029 -0.00029 1.60620 D56 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D57 -2.09083 0.00000 0.00000 -0.00020 -0.00020 -2.09103 D58 2.16144 0.00000 0.00000 -0.00019 -0.00019 2.16125 D59 -2.16099 0.00000 0.00000 -0.00026 -0.00026 -2.16125 D60 2.03114 0.00000 0.00000 -0.00023 -0.00023 2.03091 D61 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D62 2.09127 0.00000 0.00000 -0.00024 -0.00024 2.09103 D63 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D64 -2.03069 0.00000 0.00000 -0.00022 -0.00022 -2.03091 D65 -0.35182 0.00000 0.00000 0.00045 0.00045 -0.35138 D66 -1.94929 0.00000 0.00000 0.00008 0.00008 -1.94921 D67 0.00564 0.00000 0.00000 0.00002 0.00002 0.00566 D68 2.68726 0.00000 0.00000 0.00009 0.00009 2.68735 D69 1.20243 0.00000 0.00000 0.00011 0.00011 1.20254 D70 -3.12583 0.00000 0.00000 0.00006 0.00006 -3.12578 D71 -0.44421 0.00000 0.00000 0.00012 0.00012 -0.44409 D72 -0.00920 0.00000 0.00000 0.00000 0.00000 -0.00921 D73 3.12438 0.00000 0.00000 -0.00003 -0.00003 3.12435 D74 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D75 1.86283 0.00000 0.00000 -0.00017 -0.00017 1.86265 D76 -1.77203 0.00000 0.00000 -0.00025 -0.00025 -1.77228 D77 -1.86264 0.00000 0.00000 -0.00002 -0.00002 -1.86265 D78 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D79 2.64836 0.00000 0.00000 -0.00011 -0.00011 2.64825 D80 1.77238 0.00000 0.00000 -0.00010 -0.00010 1.77228 D81 -2.64813 0.00000 0.00000 -0.00012 -0.00012 -2.64825 D82 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D83 2.43725 0.00000 0.00000 -0.00038 -0.00038 2.43687 D84 -1.25793 0.00000 0.00000 -0.00029 -0.00029 -1.25822 D85 1.94919 0.00000 0.00000 0.00002 0.00002 1.94921 D86 -1.20256 0.00000 0.00000 0.00002 0.00002 -1.20254 D87 -0.00569 0.00000 0.00000 0.00003 0.00003 -0.00566 D88 3.12575 0.00000 0.00000 0.00003 0.00003 3.12578 D89 -2.68745 0.00000 0.00000 0.00010 0.00010 -2.68735 D90 0.44398 0.00000 0.00000 0.00010 0.00010 0.44409 D91 0.00922 0.00000 0.00000 -0.00002 -0.00002 0.00921 D92 -3.12433 0.00000 0.00000 -0.00001 -0.00001 -3.12435 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-6.345838D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.393 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1024 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4905 -DE/DX = 0.0 ! ! R8 R(2,16) 2.1623 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1006 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1006 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(10,20) 2.2316 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R19 R(15,19) 1.409 -DE/DX = 0.0 ! ! R20 R(15,22) 1.2206 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R25 R(18,19) 1.409 -DE/DX = 0.0 ! ! R26 R(18,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.9729 -DE/DX = 0.0 ! ! A2 A(4,1,12) 119.9222 -DE/DX = 0.0 ! ! A3 A(4,1,17) 96.7517 -DE/DX = 0.0 ! ! A4 A(5,1,12) 116.2578 -DE/DX = 0.0 ! ! A5 A(5,1,17) 98.0384 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.8308 -DE/DX = 0.0 ! ! A7 A(3,2,6) 119.9715 -DE/DX = 0.0 ! ! A8 A(3,2,9) 119.9233 -DE/DX = 0.0 ! ! A9 A(3,2,16) 96.7534 -DE/DX = 0.0 ! ! A10 A(6,2,9) 116.2569 -DE/DX = 0.0 ! ! A11 A(6,2,16) 98.039 -DE/DX = 0.0 ! ! A12 A(9,2,16) 94.8314 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.2163 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.7315 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.3284 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2164 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.7318 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.3283 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.0832 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.456 -DE/DX = 0.0 ! ! A21 A(2,9,12) 113.5606 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4409 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9405 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0793 -DE/DX = 0.0 ! ! A25 A(9,10,20) 99.9494 -DE/DX = 0.0 ! ! A26 A(1,12,9) 113.5593 -DE/DX = 0.0 ! ! A27 A(1,12,13) 107.4566 -DE/DX = 0.0 ! ! A28 A(1,12,14) 110.0824 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.0796 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.9436 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.4388 -DE/DX = 0.0 ! ! A32 A(16,15,19) 109.0184 -DE/DX = 0.0 ! ! A33 A(16,15,22) 134.7609 -DE/DX = 0.0 ! ! A34 A(19,15,22) 116.2185 -DE/DX = 0.0 ! ! A35 A(2,16,15) 100.0296 -DE/DX = 0.0 ! ! A36 A(2,16,17) 107.5773 -DE/DX = 0.0 ! ! A37 A(2,16,20) 88.6172 -DE/DX = 0.0 ! ! A38 A(15,16,17) 106.9978 -DE/DX = 0.0 ! ! A39 A(15,16,20) 120.5073 -DE/DX = 0.0 ! ! A40 A(17,16,20) 126.1493 -DE/DX = 0.0 ! ! A41 A(1,17,16) 107.5771 -DE/DX = 0.0 ! ! A42 A(1,17,18) 100.0231 -DE/DX = 0.0 ! ! A43 A(1,17,21) 88.6156 -DE/DX = 0.0 ! ! A44 A(16,17,18) 106.9986 -DE/DX = 0.0 ! ! A45 A(16,17,21) 126.1495 -DE/DX = 0.0 ! ! A46 A(18,17,21) 120.5104 -DE/DX = 0.0 ! ! A47 A(17,18,19) 109.0182 -DE/DX = 0.0 ! ! A48 A(17,18,23) 134.7615 -DE/DX = 0.0 ! ! A49 A(19,18,23) 116.218 -DE/DX = 0.0 ! ! A50 A(15,19,18) 107.9642 -DE/DX = 0.0 ! ! A51 A(10,20,16) 104.5912 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.2251 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 1.0607 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 33.6751 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) -156.0391 -DE/DX = 0.0 ! ! D5 D(17,1,4,3) -65.8792 -DE/DX = 0.0 ! ! D6 D(17,1,4,8) 104.4067 -DE/DX = 0.0 ! ! D7 D(4,1,12,9) -32.2189 -DE/DX = 0.0 ! ! D8 D(4,1,12,13) 88.5077 -DE/DX = 0.0 ! ! D9 D(4,1,12,14) -155.9723 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) 169.8593 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -69.4141 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 46.1059 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 68.429 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -170.8444 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -55.3243 -DE/DX = 0.0 ! ! D16 D(4,1,17,16) 57.5172 -DE/DX = 0.0 ! ! D17 D(4,1,17,18) -54.0385 -DE/DX = 0.0 ! ! D18 D(4,1,17,21) -174.7985 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 179.1713 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) 67.6156 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) -53.1444 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) -63.4203 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) -174.9761 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) 64.2639 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 169.2293 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) -1.0549 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -33.6744 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 156.0414 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 65.8819 -DE/DX = 0.0 ! ! D30 D(16,2,3,7) -104.4023 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) 155.9511 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) -88.5263 -DE/DX = 0.0 ! ! D33 D(3,2,9,12) 32.2005 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) -46.1305 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 69.3921 -DE/DX = 0.0 ! ! D36 D(6,2,9,12) -169.8812 -DE/DX = 0.0 ! ! D37 D(16,2,9,10) 55.3006 -DE/DX = 0.0 ! ! D38 D(16,2,9,11) 170.8232 -DE/DX = 0.0 ! ! D39 D(16,2,9,12) -68.4501 -DE/DX = 0.0 ! ! D40 D(3,2,16,15) 54.0247 -DE/DX = 0.0 ! ! D41 D(3,2,16,17) -57.533 -DE/DX = 0.0 ! ! D42 D(3,2,16,20) 174.7823 -DE/DX = 0.0 ! ! D43 D(6,2,16,15) -67.6286 -DE/DX = 0.0 ! ! D44 D(6,2,16,17) -179.1863 -DE/DX = 0.0 ! ! D45 D(6,2,16,20) 53.1291 -DE/DX = 0.0 ! ! D46 D(9,2,16,15) 174.9638 -DE/DX = 0.0 ! ! D47 D(9,2,16,17) 63.4061 -DE/DX = 0.0 ! ! D48 D(9,2,16,20) -64.2786 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0044 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -170.3221 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 170.3292 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) 0.0027 -DE/DX = 0.0 ! ! D53 D(2,9,10,20) -33.7847 -DE/DX = 0.0 ! ! D54 D(11,9,10,20) -149.946 -DE/DX = 0.0 ! ! D55 D(12,9,10,20) 92.0453 -DE/DX = 0.0 ! ! D56 D(2,9,12,1) 0.0126 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -119.7959 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 123.8415 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -123.8157 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.3757 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0132 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 119.8211 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0126 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.35 -DE/DX = 0.0 ! ! D65 D(9,10,20,16) -20.1579 -DE/DX = 0.0 ! ! D66 D(19,15,16,2) -111.686 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) 0.323 -DE/DX = 0.0 ! ! D68 D(19,15,16,20) 153.9688 -DE/DX = 0.0 ! ! D69 D(22,15,16,2) 68.8941 -DE/DX = 0.0 ! ! D70 D(22,15,16,17) -179.097 -DE/DX = 0.0 ! ! D71 D(22,15,16,20) -25.4511 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) -0.5273 -DE/DX = 0.0 ! ! D73 D(22,15,19,18) 179.0136 -DE/DX = 0.0 ! ! D74 D(2,16,17,1) 0.009 -DE/DX = 0.0 ! ! D75 D(2,16,17,18) 106.7323 -DE/DX = 0.0 ! ! D76 D(2,16,17,21) -101.5299 -DE/DX = 0.0 ! ! D77 D(15,16,17,1) -106.7214 -DE/DX = 0.0 ! ! D78 D(15,16,17,18) 0.0019 -DE/DX = 0.0 ! ! D79 D(15,16,17,21) 151.7397 -DE/DX = 0.0 ! ! D80 D(20,16,17,1) 101.5501 -DE/DX = 0.0 ! ! D81 D(20,16,17,18) -151.7266 -DE/DX = 0.0 ! ! D82 D(20,16,17,21) 0.0112 -DE/DX = 0.0 ! ! D83 D(15,16,20,10) 139.6439 -DE/DX = 0.0 ! ! D84 D(17,16,20,10) -72.0742 -DE/DX = 0.0 ! ! D85 D(1,17,18,19) 111.6802 -DE/DX = 0.0 ! ! D86 D(1,17,18,23) -68.9016 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) -0.3262 -DE/DX = 0.0 ! ! D88 D(16,17,18,23) 179.092 -DE/DX = 0.0 ! ! D89 D(21,17,18,19) -153.9798 -DE/DX = 0.0 ! ! D90 D(21,17,18,23) 25.4385 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) 0.5284 -DE/DX = 0.0 ! ! 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 8.4 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 22:15:37 2013.