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/27119.1.all.q/Gau-31827.inp" -scrdir="/scratch/27119.1.all.q/" nprocshared=20 mem=80GB chk=eugenol_22.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 1.4071 1.3495 1.5072 1.3477 1.0841 1.4307 1.4144 1.3566 1.3994 1.3459 1.0835 1.0836 1.425 1.1107 1.1106 1.1092 1.0142 1.1125 1.1115 1.5044 1.0863 1.336 1.0857 1.0851 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 24 119.2667 119.8933 120.8382 120.9265 119.551 119.5225 118.1954 115.9874 125.8171 119.2287 121.3728 119.3985 121.4596 120.1279 118.4124 120.9217 120.3181 118.7597 110.6349 110.6246 108.5298 111.9303 107.5015 107.4585 120.2427 114.4783 108.9761 111.1598 110.2262 106.9782 111.4748 107.9903 118.8543 121.9937 119.1517 121.2146 119.9422 118.843 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 0.3307 -179.6233 179.8589 -0.095 -0.3884 179.8547 -179.9121 0.331 0.0 -117.6592 122.6338 179.5207 61.8615 -57.8455 -0.0382 179.9712 179.9158 -0.0748 -0.1987 179.7482 179.7909 -0.2621 179.1208 -0.8691 0.148 -179.9049 -179.8 0.1471 -179.957 -0.0101 0.1514 179.9119 -179.7967 -0.0361 -61.6676 62.9528 -179.3865 61.9482 -118.254 -176.8975 2.9003 -59.6605 120.1373 0.241 -179.9083 -179.9618 -0.1111 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 648 468 669.4549840484 24 1.00e+00 60 F Berny optimization. local minimum Step number 25 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00320 0.00441 0.00763 0.01568 0.01642 0.01742 0.02005 0.02149 0.02346 0.02448 0.02639 0.02739 0.02746 0.02910 0.02935 0.03030 0.04858 0.06400 0.10032 0.10278 0.10759 0.13353 0.13572 0.15318 0.15814 0.15993 0.16000 0.16010 0.16041 0.16486 0.16622 0.17882 0.20766 0.21612 0.22203 0.22596 0.23526 0.24443 0.24899 0.26312 0.31353 0.31969 0.32378 0.32457 0.32675 0.32710 0.32963 0.34430 0.35271 0.35326 0.35409 0.35560 0.35596 0.35599 0.39316 0.40972 0.43117 0.45672 0.46053 0.47218 0.51500 0.52549 0.55144 0.58122 0.59595 -1.11091914e-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 2.63284 2.62301 2.85436 2.61580 2.04799 2.64618 2.57815 2.61899 2.57123 2.62393 2.05146 2.04811 2.68237 2.06789 2.06202 2.05655 1.81205 2.06827 2.06830 2.82893 2.05447 2.50638 2.05034 2.04614 2.05932 2.10521 2.11857 2.12768 2.10311 2.05228 2.08391 2.07952 2.11792 2.07918 2.05995 2.14397 2.10672 2.08173 2.09462 2.10946 2.09181 2.08191 1.92949 1.94652 1.85529 1.91448 1.90706 1.90984 2.00806 1.89989 1.92090 1.89045 1.97858 1.85912 1.90377 1.90717 2.02231 2.17872 2.08211 2.11796 2.12153 2.04369 -0.00031 3.12466 3.12771 -0.03050 -0.00270 -3.14150 -3.13062 0.01378 -1.20106 3.05603 0.93636 1.92649 -0.09960 -2.21927 0.00964 3.08718 -3.11580 -0.03825 -0.01584 3.11158 -3.09193 0.03549 1.98107 -1.22586 0.01307 3.13876 -3.11364 0.01205 -3.10917 0.01769 -0.00377 3.13504 -3.12934 0.00947 -1.07199 1.06299 -3.13978 1.00210 -2.12909 -3.13419 0.01781 -1.10817 2.04383 -0.00149 -3.14002 -3.13234 0.01231 -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 0.00000 -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 0.00000 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 0.00000 -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 0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00004 -0.00003 -0.00003 -0.00001 -0.00006 -0.00000 -0.00005 -0.00001 0.00002 0.00004 0.00006 -0.00014 -0.00018 0.00002 0.00001 -0.00000 -0.00002 0.00003 0.00006 -0.00002 -0.00002 -0.00000 -0.00000 -0.00029 -0.00028 -0.00030 0.00009 0.00011 0.00010 0.00012 0.00010 0.00012 -0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00003 0.00004 -0.00002 -0.00003 -0.00006 -0.00007 -0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00004 -0.00002 0.00001 0.00008 0.00011 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 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 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00007 -0.00016 -0.00021 0.00003 0.00005 -0.00002 -0.00001 0.00012 0.00017 0.00000 0.00001 -0.00001 -0.00000 -0.00028 -0.00028 -0.00029 0.00012 0.00012 0.00012 0.00012 0.00013 0.00013 -0.00002 -0.00001 -0.00002 -0.00001 2.63284 2.62301 2.85436 2.61579 2.04799 2.64618 2.57816 2.61900 2.57122 2.62393 2.05145 2.04812 2.68236 2.06789 2.06202 2.05655 1.81205 2.06826 2.06830 2.82894 2.05447 2.50638 2.05034 2.04614 2.05932 2.10523 2.11855 2.12767 2.10312 2.05229 2.08393 2.07954 2.11788 2.07917 2.05994 2.14398 2.10672 2.08173 2.09463 2.10947 2.09181 2.08191 1.92948 1.94651 1.85530 1.91448 1.90707 1.90983 2.00800 1.89989 1.92091 1.89044 1.97857 1.85913 1.90377 1.90717 2.02231 2.17872 2.08211 2.11795 2.12153 2.04370 -0.00030 3.12467 3.12774 -0.03048 -0.00273 -3.14153 -3.13066 0.01373 -1.20109 3.05600 0.93633 1.92649 -0.09961 -2.21928 0.00967 3.08715 -3.11577 -0.03829 -0.01589 3.11159 -3.09192 0.03556 1.98092 -1.22608 0.01310 3.13880 -3.11366 0.01204 -3.10905 0.01786 -0.00377 3.13505 -3.12935 0.00946 -1.07227 1.06271 -3.14007 1.00222 -2.12897 -3.13407 0.01793 -1.10804 2.04396 -0.00151 -3.14003 -3.13236 0.01230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000799 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.936693e-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 1.3932 1.388 1.5105 1.3842 1.0838 1.4003 1.3643 1.3859 1.3606 1.3885 1.0856 1.0838 1.4194 1.0943 1.0912 1.0883 0.9589 1.0945 1.0945 1.497 1.0872 1.3263 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 24 117.9904 120.6196 121.3853 121.907 120.4995 117.5869 119.3994 119.1478 121.3481 119.128 118.0265 122.8402 120.7063 119.2742 120.0132 120.8632 119.852 119.2846 110.5516 111.5271 106.3002 109.6914 109.2667 109.4256 115.0531 108.8554 110.0594 108.3148 113.3645 106.5199 109.0781 109.2726 115.8699 124.8315 119.296 121.3501 121.5548 117.0949 -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 -0.0179 179.0298 179.2046 -1.7476 -0.155 -179.9944 -179.3712 0.7893 -68.8158 175.0976 53.6495 110.3799 -5.7066 -127.1547 0.5523 176.8824 -178.5219 -2.1918 -0.9077 178.2804 -177.1545 2.0336 113.5071 -70.2368 0.7488 179.8374 -178.3982 0.6905 -178.1424 1.0135 -0.2159 179.6245 -179.2978 0.5425 -61.4206 60.9049 -179.8962 57.416 -121.9877 -179.576 1.0203 -63.4933 117.103 -0.0854 -179.9099 -179.4701 -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 1.407071 0.000000 2.396910 1.347666 0.000000 2.747341 2.384378 1.430739 0.000000 2.344994 2.729940 2.404807 1.356650 0.000000 1.349483 2.378556 2.759508 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-0.000040253 -0.003595488 -0.000465479 0.013715118 0.003837021 0.005707066 -0.005494844 0.006052686 -0.013190891 -0.019764909 0.002439020 0.001748402 -0.000890553 -0.001890342 0.005732598 0.011846700 -0.002716812 -0.000836335 0.001516795 0.001223256 -0.000481321 -0.003494626 -0.000125301 0.064787698 0.015375924 8 -538.228809062 PT42145S 2024-01-25T15:44:20.000 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 0.956725 -0.351063 -0.084956 0.086780 -0.207525 -0.298310 -0.044818 -0.429416 -0.425138 0.105631 0.059725 0.089656 0.101778 0.103866 0.100774 0.262907 0.033815 0.079344 0.062836 0.000766 0.092767 -0.424926 0.064001 0.064780 -0.00000 -19.24278 -19.22009 -10.28699 -10.27587 -10.25796 -10.23086 -10.22836 -10.22737 -10.22599 -10.22463 -10.21968 -10.21184 -1.10834 -1.08119 -0.88841 -0.82782 -0.78017 -0.77265 -0.70883 -0.70537 -0.65123 -0.60724 -0.57544 -0.56946 -0.52633 -0.51651 -0.48562 -0.47858 -0.46539 -0.45046 -0.44799 -0.44668 -0.42515 -0.41715 -0.39786 -0.38246 -0.37386 -0.35983 -0.35625 -0.33929 -0.29384 -0.27690 -0.25721 -0.23129 -0.01196 -0.00692 -0.00188 0.00867 0.00940 0.02165 0.02371 0.02625 0.03517 0.03977 0.04374 0.05437 0.05671 0.06097 0.07009 0.07240 0.08386 0.08691 0.09323 0.09938 0.10551 0.10738 0.11018 0.11438 0.12188 0.12283 0.12947 0.13209 0.13527 0.14045 0.14345 0.14533 0.15107 0.15316 0.16061 0.16471 0.16605 0.16895 0.17118 0.17420 0.17944 0.18291 0.18472 0.18831 0.18937 0.20237 0.20746 0.21006 0.21471 0.22219 0.23173 0.23440 0.24024 0.24432 0.24729 0.25734 0.26086 0.26476 0.26955 0.27127 0.28006 0.28898 0.29182 0.29571 0.30080 0.30645 0.31264 0.31605 0.32178 0.32537 0.33455 0.33626 0.35258 0.35679 0.36429 0.37782 0.38153 0.38949 0.39078 0.39813 0.39992 0.41377 0.43142 0.43778 0.44202 0.47125 0.47484 0.49345 0.50013 0.50291 0.50849 0.52538 0.53471 0.54855 0.55391 0.56245 0.56964 0.57547 0.58224 0.58917 0.59323 0.59693 0.60215 0.60494 0.60752 0.61369 0.62026 0.62918 0.63880 0.64007 0.64938 0.65674 0.66415 0.66701 0.67412 0.68324 0.68738 0.69116 0.69701 0.71413 0.71676 0.72011 0.72432 0.73188 0.73639 0.74955 0.75943 0.76947 0.77947 0.78316 0.79345 0.79729 0.80407 0.81808 0.82476 0.82765 0.83554 0.84490 0.85334 0.86078 0.88157 0.89064 0.89671 0.90289 0.91215 0.92621 0.95062 0.95572 0.96640 0.98409 0.99046 1.00360 1.00963 1.01577 1.03236 1.03848 1.04654 1.05076 1.07013 1.08189 1.08796 1.09524 1.11439 1.12466 1.12642 1.14718 1.15017 1.15394 1.17524 1.18363 1.19381 1.20282 1.21487 1.22048 1.23418 1.23596 1.24839 1.25573 1.27152 1.27568 1.29219 1.29628 1.30655 1.31609 1.32679 1.33658 1.34354 1.35212 1.36587 1.37564 1.38695 1.39915 1.40936 1.41482 1.42085 1.43000 1.43424 1.45163 1.45457 1.47735 1.48212 1.49036 1.51031 1.51404 1.52747 1.53041 1.53396 1.54457 1.55364 1.56463 1.58609 1.59619 1.60401 1.60905 1.64418 1.67299 1.68900 1.69067 1.71287 1.73233 1.74139 1.77224 1.80464 1.82372 1.84782 1.86543 1.91061 1.91746 1.94777 1.95471 1.96589 2.01746 2.07807 2.09870 2.14722 2.18174 2.34169 2.35222 2.41449 2.44857 2.51889 2.56597 2.62445 2.69929 2.71746 2.73422 2.78801 2.80123 2.81775 2.82880 2.87549 2.87927 2.88949 2.90455 2.91783 2.95114 2.96043 2.98293 3.01046 3.03069 3.03146 3.06357 3.10564 3.14585 3.16428 3.19819 3.20128 3.21458 3.22261 3.23017 3.24794 3.25737 3.26219 3.28029 3.28368 3.30554 3.31356 3.34572 3.36430 3.37584 3.37986 3.39349 3.40513 3.41830 3.42230 3.43425 3.44181 3.45189 3.47670 3.49827 3.51131 3.51881 3.52498 3.55039 3.56208 3.57378 3.58560 3.60202 3.60636 3.61529 3.62388 3.63053 3.65732 3.66495 3.67433 3.67729 3.68873 3.70372 3.72098 3.73232 3.74065 3.76846 3.78281 3.80664 3.81774 3.81968 3.82569 3.85283 3.87726 3.88757 3.90229 3.91384 3.94164 3.95654 3.97027 3.99558 3.99770 4.00606 4.02598 4.03013 4.04104 4.04709 4.05160 4.06569 4.06909 4.07173 4.08208 4.12855 4.13975 4.15510 4.16175 4.18102 4.19488 4.20132 4.23358 4.23453 4.26081 4.27846 4.28422 4.29749 4.32849 4.38698 4.41777 4.44474 4.45906 4.48671 4.56375 4.62157 4.75795 4.78762 4.92377 4.96364 5.03512 5.06711 5.09161 5.10587 5.14124 5.14313 5.15965 5.21298 5.25355 5.28774 5.40846 5.53811 5.70746 5.95167 6.25164 6.93936 6.98752 7.08497 7.11175 7.21583 7.22752 7.36285 7.40677 7.55213 7.57053 23.78072 23.91654 24.07262 24.09511 24.17608 24.21208 24.29209 24.30281 24.32028 24.40945 50.14943 50.21713 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 0.908761 -0.110453 -0.370273 0.134445 0.095304 -0.765053 -0.072749 -0.346560 -0.404429 0.142488 0.069705 0.088417 0.073046 0.097570 0.099167 0.254388 0.068179 0.069507 0.089482 0.077989 0.114019 -0.456920 0.064425 0.079545 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5901 1.7018 -1.1876 2.1575 -66.8127 -64.0019 -73.5719 4.5665 -1.6557 3.0484 1.3161 4.1269 -5.4431 4.5665 -1.6557 3.0484 53.7027 10.5747 3.7955 23.8800 5.8948 -2.7996 0.2541 -4.8875 -2.3246 7.6705 -2426.7830 -774.8716 -170.8773 76.2373 -5.9131 11.6193 6.9676 3.0762 4.7336 -438.7345 -417.2067 -174.9617 14.7484 5.9802 4.7719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -538.2288091 6.588E-9 1.923E-6 1.2621994,3.364011,-4.6262104,3.0650444,-2.2350527,0.0823086 C01 [X(C10H12O2)] 0.2510834 0.4976731 -0.6401298 0.000001061 -0.000005801 0.000002401 -0.000000467 0.000000219 0.000000653 0.000001686 -0.000004593 -0.000008230 -0.000000192 0.000002110 0.000005389 0.000002418 0.000000905 0.000000145 -0.000002027 0.000001180 0.000000415 -0.000001867 0.000003200 -0.000000424 0.000000391 -0.000000895 0.000003588 0.000000865 -0.000003687 -0.000001938 0.000000079 0.000000100 -0.000000789 0.000000400 -0.000000528 -0.000000097 0.000000614 0.000000132 -0.000000874 -0.000001637 -0.000000598 0.000000153 -0.000000162 0.000000060 -0.000000641 -0.000000671 0.000000184 -0.000000346 0.000001159 0.000000522 0.000002393 -0.000001510 0.000002966 -0.000002278 -0.000000325 0.000001445 0.000000652 0.000001200 0.000001213 0.000000649 -0.000000829 -0.000000861 0.000000665 -0.000000420 0.000001058 -0.000000524 0.000000309 0.000000024 0.000000153 -0.000000171 0.000001159 -0.000000717 0.000000096 0.000000484 -0.000000399 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:;;;;;;;;;;;;;;;;;;;;;;;;