Gaussian 16 GINC-COMP-4-27 MICNIC Title CardRequired ES64L-G16RevC.01 25-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 24 24 44 44 444 (5D, 7F) 6-311++G(2d,2p) 66 66 C1[X(C10H12O2)] C1[X(C10H12O2)] RPBE1PBE 6-311++G(2d,2p) FOpt # opt 6-311++g(2d,2p) geom=connectivity pbe1pbe 152.1058 0 1 AuxInfo=1/0/N:22,7,20,17,6,5,2,1,4,3,9,8/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3COOHHHHHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s3s7;s4;s2;s5;s6;s7;s7;s7;s9;s1;s17;s17;s17;s20;s20;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/27114.1.all.q/Gau-600.inp" -scrdir="/scratch/27114.1.all.q/" nprocshared=20 mem=80GB chk=eugenol_17.chk # opt 6-311++g(2d,2p) geom=connectivity pbe1pbe 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-13/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-13/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 9 17 17 17 20 20 22 22 2 6 17 3 10 4 8 5 9 6 11 12 8 13 14 15 16 18 19 20 21 22 23 24 1.4095 1.3512 1.5079 1.3598 1.081 1.4185 1.4144 1.3485 1.3994 1.3462 1.0834 1.0837 1.4286 1.1111 1.1112 1.1092 1.0121 1.1131 1.1109 1.5051 1.0862 1.3361 1.0857 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 3 4 1 1 1 18 18 19 17 17 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 17 17 17 17 17 17 20 20 20 22 22 22 6 17 17 3 10 10 4 8 8 5 9 9 6 11 11 5 12 12 13 14 15 14 15 15 7 16 18 19 20 19 20 20 21 22 22 23 24 24 119.3531 120.0103 120.6357 120.2474 118.1173 121.6353 118.232 123.5224 118.2456 119.9536 121.8532 118.1931 121.2802 119.5882 119.1315 120.9327 120.3343 118.7325 110.5479 110.5631 108.747 110.9034 107.9917 107.9897 118.8812 114.3988 110.8134 109.3295 110.3073 106.7173 110.6147 108.9682 119.0046 122.0029 118.9919 121.2446 119.9338 118.8211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 10 10 2 2 8 8 2 4 3 3 9 9 3 5 4 4 11 11 13 14 15 1 1 18 18 19 19 17 17 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 17 17 17 17 17 17 20 20 20 20 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 8 8 5 5 5 5 9 9 6 6 6 6 8 8 8 20 20 20 20 20 20 22 22 22 22 3 10 3 10 5 12 5 12 18 19 20 18 19 20 4 8 4 8 5 9 5 9 7 7 6 11 6 11 16 16 1 12 1 12 3 3 3 21 22 21 22 21 22 23 24 23 24 -0.3741 179.5637 179.9679 -0.0943 0.3044 -179.9725 179.9602 -0.3167 117.352 0.0 -119.808 -62.3015 -179.6535 60.5385 0.2232 -179.7805 -179.7124 0.2839 -0.0071 179.9862 179.9965 -0.0102 180.0 -0.0038 -0.065 -179.9982 179.9415 0.0083 -0.0014 179.9919 -0.0883 -179.8158 179.8451 0.1177 -61.9411 61.2601 179.6627 64.0414 -116.2656 -173.0024 6.6906 -55.9846 123.7083 0.358 -179.8733 -179.949 -0.1803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 468 A 444 A 648 468 674.9215357427 24 1.00e+00 60 F Berny optimization. local minimum Step number 32 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00320 0.00336 0.01150 0.01654 0.01690 0.01729 0.02118 0.02198 0.02380 0.02474 0.02579 0.02721 0.02778 0.02840 0.02933 0.03084 0.04811 0.06355 0.09906 0.10222 0.10660 0.13193 0.13568 0.13976 0.15407 0.15755 0.15995 0.16015 0.16126 0.16204 0.17686 0.18283 0.20863 0.21450 0.21966 0.22706 0.23526 0.24808 0.25358 0.27179 0.31415 0.31782 0.32354 0.32457 0.32626 0.32743 0.33100 0.33936 0.35290 0.35341 0.35383 0.35568 0.35614 0.36970 0.41746 0.42547 0.44096 0.44895 0.48448 0.51166 0.52769 0.53140 0.55678 0.57680 0.60429 -5.77504439e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.63797 2.62307 2.85625 2.61665 2.04555 2.64432 2.57773 2.61021 2.56049 2.62539 2.04564 2.04692 2.66339 2.05480 2.06654 2.06654 1.81921 2.06870 2.06898 2.82784 2.05457 2.50659 2.05029 2.04623 2.07001 2.09961 2.11344 2.10553 2.08129 2.09637 2.09789 2.19422 1.99107 2.08239 2.09959 2.10120 2.09874 2.06971 2.11473 2.11179 2.08639 2.08499 1.85575 1.94082 1.94074 1.90814 1.90818 1.90921 2.05428 1.87624 1.92074 1.89348 1.98152 1.85657 1.90388 1.90342 2.02206 2.17928 2.08181 2.11773 2.12164 2.04381 0.00644 -3.13670 -3.11822 0.02182 -0.00650 3.13003 3.11803 -0.02863 1.83643 -0.18824 -2.30723 -1.28781 2.97070 0.85171 -0.00257 -3.14057 3.14058 0.00259 -0.00138 -3.13880 3.13701 -0.00041 -0.00328 -3.14146 0.00135 -3.13776 3.13877 -0.00034 -0.00158 -3.13895 0.00265 -3.13388 -3.14149 0.00517 -3.13970 -1.06419 1.06798 1.00209 -2.13122 -3.13229 0.01758 -1.11133 2.03855 0.00218 -3.13663 -3.13086 0.01351 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00005 -0.00006 0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00004 0.00006 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 0.00007 0.00004 0.00010 0.00006 -0.00011 -0.00012 -0.00007 -0.00009 -0.00033 -0.00036 0.00007 0.00003 0.00008 0.00005 -0.00001 -0.00002 -0.00000 -0.00002 0.00004 0.00002 -0.00023 -0.00019 -0.00019 -0.00013 -0.00015 -0.00012 -0.00013 -0.00014 -0.00016 0.00004 0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00004 0.00002 -0.00005 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00000 0.00002 0.00000 0.00003 0.00012 0.00012 0.00001 0.00002 -0.00001 -0.00000 -0.00012 -0.00015 -0.00009 0.00002 0.00005 0.00001 0.00004 0.00002 0.00005 -0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00003 -0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00003 -0.00006 0.00006 -0.00005 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00006 0.00001 -0.00003 -0.00004 -0.00004 -0.00006 -0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00009 0.00006 0.00014 0.00011 -0.00012 -0.00013 -0.00009 -0.00011 -0.00031 -0.00034 0.00007 0.00006 0.00008 0.00007 0.00011 0.00010 0.00001 0.00001 0.00002 0.00002 -0.00036 -0.00033 -0.00028 -0.00011 -0.00010 -0.00010 -0.00009 -0.00012 -0.00011 0.00003 -0.00000 0.00004 0.00001 2.63799 2.62306 2.85623 2.61664 2.04555 2.64433 2.57773 2.61020 2.56048 2.62540 2.04564 2.04693 2.66342 2.05480 2.06653 2.06653 1.81922 2.06870 2.06898 2.82784 2.05457 2.50659 2.05028 2.04623 2.07000 2.09961 2.11344 2.10552 2.08130 2.09636 2.09790 2.19424 1.99103 2.08238 2.09957 2.10123 2.09874 2.06975 2.11469 2.11181 2.08639 2.08497 1.85575 1.94079 1.94073 1.90818 1.90812 1.90927 2.05424 1.87623 1.92073 1.89350 1.98153 1.85656 1.90388 1.90341 2.02206 2.17929 2.08181 2.11774 2.12164 2.04381 0.00643 -3.13676 -3.11821 0.02179 -0.00653 3.12999 3.11797 -0.02869 1.83641 -0.18826 -2.30724 -1.28781 2.97071 0.85173 -0.00248 -3.14051 3.14072 0.00270 -0.00150 -3.13893 3.13692 -0.00051 -0.00359 3.14138 0.00142 -3.13770 3.13885 -0.00027 -0.00146 -3.13885 0.00266 -3.13387 -3.14147 0.00519 -3.14005 -1.06452 1.06770 1.00198 -2.13132 -3.13240 0.01749 -1.11145 2.03843 0.00221 -3.13664 -3.13082 0.01351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000969 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.804649e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 9 17 17 17 20 20 22 22 2 6 17 3 10 4 8 5 9 6 11 12 8 13 14 15 16 18 19 20 21 22 23 24 1.396 1.3881 1.5115 1.3847 1.0825 1.3993 1.3641 1.3813 1.355 1.3893 1.0825 1.0832 1.4094 1.0874 1.0936 1.0936 0.9627 1.0947 1.0949 1.4964 1.0872 1.3264 1.085 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 3 4 1 1 1 18 18 19 17 17 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 17 17 17 17 17 17 20 20 20 22 22 22 6 17 17 3 10 10 4 8 8 5 9 9 6 11 11 5 12 12 13 14 15 14 15 15 7 16 18 19 20 19 20 20 21 22 22 23 24 24 118.603 120.2985 121.0912 120.638 119.249 120.113 120.2002 125.7197 114.0798 119.312 120.2976 120.3899 120.2491 118.5856 121.1651 120.9967 119.5414 119.4613 106.3264 111.201 111.1962 109.3286 109.3308 109.3895 117.7018 107.5008 110.0501 108.4886 113.5325 106.3737 109.0842 109.0581 115.8556 124.8637 119.279 121.3372 121.5611 117.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 10 10 2 2 8 8 2 4 3 3 9 9 3 5 4 4 11 11 13 14 15 1 1 18 18 19 19 17 17 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 17 17 17 17 17 17 20 20 20 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 8 8 5 5 5 5 9 9 6 6 6 6 8 8 8 20 20 20 20 20 20 22 22 22 3 10 3 10 5 12 5 12 18 19 20 18 19 20 4 8 4 8 5 9 5 9 7 7 6 11 6 11 16 16 1 12 1 12 3 3 3 21 22 21 22 21 22 23 24 23 0.3692 -179.7196 -178.6609 1.2502 -0.3721 179.3375 178.65 -1.6404 105.2196 -10.7856 -132.1947 -73.7861 170.2087 48.7996 -0.1475 -179.9412 179.9421 0.1484 -0.079 -179.8399 179.7375 -0.0233 -0.1879 180.0074 0.0776 -179.7802 179.8382 -0.0196 -0.0903 -179.8485 0.1519 -179.558 -179.9941 0.296 -179.8913 -60.9736 61.1909 57.4156 -122.1098 -179.4671 1.0075 -63.6745 116.8001 0.125 -179.7158 -179.3853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:22,7,20,17,6,5,2,1,4,3,9,8/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3COOHHHHHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s3s7;s4;s2;s5;s6;s7;s7;s7;s9;s1;s17;s17;s17;s20;s20;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.409522 0.000000 2.401395 1.359777 0.000000 2.740984 2.384492 1.418456 0.000000 2.346959 2.735152 2.395947 1.348498 0.000000 1.351204 2.383211 2.756849 2.348620 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0.65141 0.65742 0.66403 0.67273 0.67937 0.68163 0.68723 0.69044 0.69647 0.70227 0.71539 0.71814 0.72694 0.73272 0.74076 0.75150 0.75696 0.76189 0.77090 0.77966 0.79478 0.80273 0.81029 0.81588 0.82130 0.82762 0.83389 0.83553 0.85281 0.85696 0.86541 0.88363 0.89076 0.89662 0.91535 0.93237 0.94437 0.95579 0.96071 0.97133 0.98419 0.98468 0.99297 1.00564 1.03509 1.03813 1.04302 1.05116 1.06036 1.07598 1.08749 1.09067 1.10601 1.12435 1.12565 1.14314 1.15280 1.15791 1.16183 1.17309 1.18007 1.18755 1.19462 1.21427 1.22108 1.22540 1.24494 1.24660 1.26403 1.26797 1.29022 1.30084 1.30308 1.30417 1.31487 1.33282 1.34502 1.35240 1.36019 1.37728 1.38591 1.39884 1.41063 1.42260 1.43153 1.44780 1.45095 1.45687 1.47276 1.47849 1.48335 1.49680 1.50441 1.51493 1.52461 1.53028 1.54372 1.55165 1.57211 1.58076 1.59151 1.60149 1.61980 1.63184 1.65583 1.66175 1.68420 1.70365 1.71163 1.72336 1.76462 1.78167 1.80429 1.83545 1.85312 1.88541 1.90603 1.93272 1.95004 1.96145 1.98998 2.03062 2.03465 2.10816 2.16918 2.17105 2.26943 2.38721 2.44155 2.47776 2.52643 2.54121 2.60533 2.66928 2.69343 2.73249 2.77118 2.82097 2.84447 2.86787 2.87526 2.88938 2.89433 2.91866 2.93025 2.94421 2.95500 2.97711 2.99908 3.02425 3.04237 3.07951 3.10495 3.15534 3.16577 3.19731 3.20423 3.20708 3.21584 3.23005 3.23837 3.26305 3.28196 3.28305 3.28871 3.31222 3.32146 3.33538 3.34945 3.37311 3.38454 3.39095 3.39692 3.40905 3.41612 3.42132 3.44872 3.45452 3.47143 3.48695 3.51002 3.52200 3.53091 3.53812 3.55610 3.57724 3.57982 3.60353 3.61097 3.62077 3.62293 3.63327 3.65169 3.67401 3.67889 3.69182 3.70466 3.71805 3.73245 3.73571 3.74332 3.76833 3.78984 3.80196 3.81075 3.81407 3.83225 3.86378 3.87323 3.89219 3.89980 3.91151 3.95077 3.95678 3.96586 3.98273 3.99371 4.00803 4.01945 4.02406 4.02692 4.03598 4.05522 4.06561 4.07000 4.07888 4.09265 4.13672 4.14537 4.14893 4.19096 4.19362 4.20065 4.22961 4.25291 4.26022 4.27121 4.29559 4.30851 4.31895 4.37773 4.42468 4.43106 4.45361 4.46146 4.50226 4.58573 4.63107 4.75328 4.80272 4.93087 4.97497 5.02947 5.03643 5.07794 5.09978 5.11587 5.12710 5.16726 5.19475 5.21428 5.26265 5.36982 5.57427 5.71028 5.98953 6.29001 6.94053 6.96320 7.04102 7.08390 7.11860 7.22266 7.38738 7.48334 7.56060 7.60353 23.82062 23.91542 24.08061 24.09626 24.17912 24.20672 24.29117 24.31515 24.34005 24.40573 50.16227 50.23106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C O O H H H H H H H C H H C H C H H 1.010325 -0.154365 0.039887 -0.107542 -0.308658 -0.527788 -0.054320 -0.504844 -0.434374 0.091163 0.133148 0.098207 0.119797 0.096641 0.095746 0.290073 0.102051 0.071236 0.065234 0.075908 0.112429 -0.456690 0.063964 0.082773 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6054 -2.7433 -0.0562 2.8099 -66.5501 -68.7058 -73.1875 8.3685 -0.9721 -0.1725 2.9310 0.7753 -3.7063 8.3685 -0.9721 -0.1725 -50.7933 -13.2347 2.5504 -14.6162 -8.7946 0.4558 -2.7110 -2.9118 -0.4509 0.9993 -2443.5231 -766.9266 -130.8507 95.6795 -14.9002 57.6416 -2.2498 -1.5790 1.1872 -581.5120 -438.9213 -162.2997 4.3106 -3.4527 0.3517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -538.2377593 5.285E-9 4.463E-6 1.9798363,0.7883345,-2.7681708,-6.2723296,-0.3649437,-0.0955626 C01 [X(C10H12O2)] -0.2501572 1.036102 0.2933265 0.000001718 0.000004268 -0.000000599 0.000005683 -0.000000327 -0.000001722 0.000003393 0.000010496 -0.000000255 0.000000092 -0.000001564 -0.000001441 0.000000035 -0.000000138 0.000001095 -0.000002905 -0.000002048 0.000001654 0.000014944 0.000004318 0.000012607 -0.000010543 -0.000017287 -0.000008648 0.000001368 -0.000003558 0.000007741 -0.000002079 0.000000290 0.000001950 0.000001938 0.000000080 -0.000000320 -0.000000183 -0.000000089 -0.000001054 0.000000703 0.000005882 -0.000006564 -0.000006107 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