Gaussian 16 GINC-COMP-3-24 MICNIC Title CardRequired ES64L-G16RevC.01 20-Feb-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 23 23 40 40 417 (5D, 7F) 6-311++G(2d,2p) 63 63 C1[X(C10H12O)] C1[X(C10H12O)] RPBE1PBE 6-311++G(2d,2p) FOpt # opt 6-311++g(2d,2p) geom=connectivity pbe1pbe 136.1064 0 1 AuxInfo=1/0/N:21,12,19,16,2,6,3,5,1,4,7/E:(5,6)(7,8)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23C3C3C3C3C3C3OHHHHCHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;s4;s2;s5;s6;s3;s7;s12;s12;s12;s1;s16;s16;s16;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/27161.1.all.q/Gau-130231.inp" -scrdir="/scratch/27161.1.all.q/" nprocshared=21 mem=80GB chk=estragole_2.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 1 1 1 2 2 3 3 4 4 5 5 6 7 12 12 12 16 16 16 19 19 21 21 2 6 16 3 8 4 11 5 7 6 9 10 12 13 14 15 17 18 19 20 21 22 23 1.4078 1.3534 1.5082 1.343 1.0832 1.4061 1.083 1.3631 1.4127 1.3498 1.0809 1.084 1.4284 1.1112 1.1092 1.1111 1.1115 1.1116 1.5008 1.0862 1.3552 1.07 1.07 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 7 7 7 13 13 14 1 1 1 17 17 18 16 16 20 19 19 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 21 21 21 6 16 16 3 8 8 4 11 11 5 7 7 6 9 9 5 10 10 12 13 14 15 14 15 15 17 18 19 18 19 19 20 21 21 22 23 23 119.1882 120.4146 120.3949 119.747 120.7189 119.5338 120.2774 119.7421 119.9804 118.7118 117.1512 124.137 120.9698 121.5521 117.4781 121.1039 119.9405 118.9556 118.5739 110.563 108.7625 110.5499 107.9992 110.8672 108.0025 110.7774 109.265 111.2761 107.5598 108.345 109.5357 120.8268 119.9428 119.2122 120.2269 119.8865 119.8865 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 6 6 16 16 2 2 16 16 2 2 2 6 6 6 1 1 8 8 2 2 11 11 3 3 7 7 3 5 4 4 9 9 4 4 4 1 1 17 17 18 18 16 16 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 16 16 16 16 16 16 19 19 19 19 2 2 2 2 6 6 6 6 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 6 6 6 6 12 12 12 19 19 19 19 19 19 21 21 21 21 3 8 3 8 5 10 5 10 17 18 19 17 18 19 4 11 4 11 5 7 5 7 6 9 6 9 12 12 1 10 1 10 13 14 15 20 21 20 21 20 21 22 23 22 23 0.4438 -179.7491 179.8975 -0.2954 -0.4775 179.6268 -179.9313 0.173 -7.3569 -125.6795 113.2402 172.0902 53.7676 -67.3127 -0.1108 179.8464 -179.9202 0.0369 -0.1915 179.825 179.8515 -0.1321 0.1654 -179.8386 -179.8522 0.1437 -179.6025 0.4149 0.174 -179.9292 -179.8221 0.0747 61.3156 179.7392 -61.8409 -9.1051 172.4616 112.9131 -65.5201 -130.0268 51.54 179.21 -0.79 0.7515 -179.2485 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 439 A 417 A 606 439 562.3939688097 23 1.00e+00 60 F Berny optimization. local minimum Step number 17 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00297 0.01057 0.01453 0.01609 0.01647 0.02167 0.02204 0.02367 0.02481 0.02515 0.02646 0.02659 0.02719 0.02757 0.03060 0.04789 0.06265 0.09949 0.10316 0.10577 0.12755 0.13823 0.14243 0.15962 0.16001 0.16003 0.16027 0.16048 0.16059 0.16080 0.16457 0.20585 0.22013 0.22286 0.22850 0.23216 0.24237 0.25525 0.31532 0.31931 0.32451 0.32477 0.32663 0.32836 0.33544 0.33820 0.35056 0.35526 0.35583 0.35636 0.35740 0.36124 0.37225 0.37279 0.41541 0.41842 0.45682 0.47272 0.51685 0.53371 0.54551 0.57028 -8.25429123e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.63487 2.62418 2.85497 2.61177 2.04954 2.63204 2.04551 2.62903 2.56349 2.62629 2.04266 2.04877 2.66047 2.06786 2.05514 2.06786 2.06861 2.06868 2.82808 2.05468 2.50677 2.04629 2.05036 2.05306 2.11523 2.11481 2.12117 2.08396 2.07806 2.09562 2.11578 2.07179 2.08299 2.02621 2.17398 2.08856 2.11194 2.08268 2.12497 2.08253 2.07567 2.05312 1.94637 1.85290 1.94637 1.90537 1.90619 1.90537 1.89069 1.92194 1.98132 1.85693 1.90480 1.90396 2.02181 2.17994 2.08141 2.12175 2.11768 2.04374 -0.00585 3.13640 3.12132 -0.01963 0.00647 -3.12914 -3.12069 0.02688 0.16491 -1.85927 2.28353 -2.99163 1.26738 -0.87301 0.00164 3.14053 -3.14060 -0.00171 0.00214 3.14064 -3.13682 0.00168 -0.00153 3.13738 -3.13975 -0.00084 -3.14021 -0.00189 -0.00288 3.13275 3.14135 -0.00620 1.06884 -3.14086 -1.06738 -1.00710 2.12596 1.10361 -2.04651 3.12581 -0.02431 3.13699 0.00064 -0.01340 3.13343 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 0.00000 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00006 -0.00006 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00006 0.00001 0.00004 -0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 0.00005 -0.00001 0.00002 -0.00044 -0.00047 -0.00042 -0.00041 -0.00044 -0.00039 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00011 -0.00010 -0.00002 -0.00005 -0.00001 -0.00004 0.00009 0.00009 0.00009 0.00002 -0.00002 0.00002 -0.00002 0.00005 0.00000 0.00005 0.00006 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00006 0.00006 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00005 -0.00000 -0.00005 0.00003 -0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00005 -0.00003 -0.00006 -0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00009 -0.00007 0.00002 0.00005 0.00000 0.00003 0.00006 0.00006 0.00006 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00005 -0.00000 -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 -0.00000 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00000 -0.00004 -0.00003 -0.00044 -0.00045 -0.00044 -0.00041 -0.00042 -0.00041 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00020 -0.00017 -0.00000 -0.00001 -0.00001 -0.00001 0.00015 0.00015 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 2.63486 2.62418 2.85497 2.61177 2.04954 2.63204 2.04551 2.62903 2.56350 2.62629 2.04266 2.04877 2.66047 2.06786 2.05514 2.06786 2.06861 2.06867 2.82809 2.05468 2.50677 2.04629 2.05036 2.05306 2.11523 2.11481 2.12116 2.08396 2.07806 2.09562 2.11578 2.07179 2.08299 2.02621 2.17398 2.08855 2.11194 2.08268 2.12497 2.08253 2.07567 2.05312 1.94637 1.85291 1.94638 1.90537 1.90619 1.90537 1.89069 1.92193 1.98131 1.85694 1.90480 1.90396 2.02181 2.17993 2.08142 2.12175 2.11768 2.04375 -0.00584 3.13641 3.12136 -0.01958 0.00647 -3.12915 -3.12073 0.02684 0.16446 -1.85972 2.28308 -2.99204 1.26696 -0.87342 0.00164 3.14054 -3.14061 -0.00171 0.00213 3.14066 -3.13683 0.00169 -0.00152 3.13739 -3.13977 -0.00086 -3.14041 -0.00206 -0.00289 3.13275 3.14134 -0.00621 1.06899 -3.14071 -1.06723 -1.00710 2.12596 1.10361 -2.04652 3.12582 -0.02431 3.13701 0.00064 -0.01339 3.13343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001011 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.485834e-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 1 1 1 2 2 3 3 4 4 5 5 6 7 12 12 12 16 16 16 19 19 21 21 2 6 16 3 8 4 11 5 7 6 9 10 12 13 14 15 17 18 19 20 21 22 23 1.3943 1.3887 1.5108 1.3821 1.0846 1.3928 1.0824 1.3912 1.3565 1.3898 1.0809 1.0842 1.4079 1.0943 1.0875 1.0943 1.0947 1.0947 1.4966 1.0873 1.3265 1.0828 1.085 -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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 7 7 7 13 13 14 1 1 1 17 17 18 16 16 20 19 19 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 21 21 21 6 16 16 3 8 8 4 11 11 5 7 7 6 9 9 5 10 10 12 13 14 15 14 15 15 17 18 19 18 19 19 20 21 21 22 23 23 117.6314 121.1936 121.1697 121.5339 119.4021 119.064 120.0699 121.2251 118.7048 119.3465 116.0932 124.56 119.6654 121.0054 119.329 121.7518 119.3203 118.927 117.635 111.519 106.1635 111.519 109.1699 109.2168 109.1694 108.3287 110.1189 113.5213 106.3944 109.1371 109.0888 115.841 124.9011 119.2561 121.5674 121.3342 117.0978 -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 6 6 16 16 2 2 16 16 2 2 2 6 6 6 1 1 8 8 2 2 11 11 3 3 7 7 3 5 4 4 9 9 4 4 4 1 1 17 17 18 18 16 16 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 16 16 16 16 16 16 19 19 19 2 2 2 2 6 6 6 6 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 6 6 6 6 12 12 12 19 19 19 19 19 19 21 21 21 3 8 3 8 5 10 5 10 17 18 19 17 18 19 4 11 4 11 5 7 5 7 6 9 6 9 12 12 1 10 1 10 13 14 15 20 21 20 21 20 21 22 23 22 -0.3349 179.7023 178.8382 -1.1246 0.3709 -179.2867 -178.8024 1.54 9.4484 -106.5283 130.8365 -171.4077 72.6155 -50.0197 0.094 179.9392 -179.9431 -0.0979 0.1225 179.9451 -179.7266 0.096 -0.0878 179.7584 -179.8945 -0.0483 -179.9209 -0.1085 -0.1653 179.4936 179.9859 -0.3552 61.2403 -179.9579 -61.1566 -57.7026 121.8088 63.2321 -117.2565 179.0955 -1.3931 179.7364 0.0366 -0.7676 -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 0 136.1064 AuxInfo=1/0/N:21,12,19,16,2,6,3,5,1,4,7/E:(5,6)(7,8)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23C3C3C3C3C3C3OHHHHCHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;s4;s2;s5;s6;s3;s7;s12;s12;s12;s1;s16;s16;s16;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.407817 0.000000 2.379450 1.342991 0.000000 2.750448 2.384289 1.406075 0.000000 2.353981 2.738286 2.382589 1.363133 0.000000 1.353421 2.381621 2.734266 2.360885 1.349812 0.000000 4.161851 3.644444 2.405304 1.412653 2.452540 3.679456 0.000000 2.170986 1.083183 2.100254 3.367208 3.821469 3.366644 4.505143 0.000000 3.312998 3.818672 3.379793 2.137401 1.080903 2.082487 2.732776 4.901809 0.000000 2.114513 3.370947 3.818212 3.334493 2.100881 1.083969 4.551037 4.272162 2.373358 0.000000 3.365545 2.102262 1.082967 2.161411 3.364983 3.817221 2.611437 2.414189 4.282325 4.901153 0.000000 5.039919 4.825361 3.711014 2.442571 2.863594 4.213336 1.428403 5.778459 2.563984 4.838410 4.035432 0.000000 5.079463 5.043881 4.065220 2.757592 2.855785 4.136288 2.095264 6.034766 2.371702 4.628516 4.515049 1.111211 0.000000 6.057127 5.696911 4.476462 3.362093 3.954289 5.301537 2.071203 6.576286 3.661961 5.947381 4.574184 1.109200 1.796341 0.000000 5.088992 5.052158 4.071361 2.761129 2.857578 4.141362 2.095048 6.044005 2.366973 4.631662 4.520465 1.111141 1.830038 1.796322 0.000000 1.508236 2.531128 3.759954 4.258644 3.735366 2.484376 5.670043 2.749631 4.566861 2.682028 4.632055 6.515396 6.493285 7.550350 6.502984 0.000000 2.167888 2.625055 3.963873 4.772602 4.518820 3.397132 6.146518 2.382906 5.449275 3.752135 4.640975 7.154411 7.223340 8.131012 7.198863 1.111549 0.000000 2.148667 3.279866 4.410272 4.738649 4.039317 2.751050 6.130313 3.563305 4.731226 2.651849 5.321545 6.850607 6.878398 7.910850 6.657741 1.111606 1.793537 0.000000 2.483889 3.523872 4.647473 5.001694 4.334732 3.090872 6.374128 3.746541 5.017411 2.994482 5.526212 7.097243 6.843646 8.145806 7.188530 1.500753 2.130228 2.145607 0.000000 2.653437 3.583447 4.500788 4.720129 4.066504 3.012582 6.005079 3.939467 4.680251 2.970737 5.371094 6.658598 6.270967 7.680022 6.872643 2.258950 2.923053 3.020756 1.086221 0.000000 3.748238 4.768267 5.956851 6.340732 5.617486 4.328494 7.720039 4.836007 6.229446 4.037625 6.804377 8.411363 8.130643 9.472163 8.452759 2.473687 2.802006 2.728194 1.355200 2.110283 0.000000 4.588707 5.588573 6.710583 7.026873 6.268135 5.041187 8.362300 5.673161 6.796984 4.674350 7.549041 8.984429 8.588813 10.035724 9.081773 3.454760 3.793011 3.750817 2.107479 2.424137 1.070000 0.000000 4.124291 5.112272 6.375961 6.839809 6.136716 4.801966 8.246948 5.071067 6.777629 4.505182 7.197892 8.980156 8.799885 10.047511 8.932914 2.663692 2.768919 2.606343 2.103938 3.060634 1.070000 1.852234 0.000000 C10H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:21,12,19,16,2,6,3,5,1,4,7/E:(5,6)(7,8)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23C3C3C3C3C3C3OHHHHCHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;s4;s2;s5;s6;s3;s7;s12;s12;s12;s1;s16;s16;s16;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;; 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0.000000 1.394311 0.000000 2.422804 1.382087 0.000000 2.809246 2.403989 1.392817 0.000000 2.427146 2.767196 2.403071 1.391221 0.000000 1.388656 2.380847 2.761682 2.404341 1.389773 0.000000 4.163186 3.608617 2.332853 1.356543 2.432460 3.676825 0.000000 2.145976 1.084572 2.131389 3.381209 3.851714 3.367531 4.463537 0.000000 3.395662 3.847918 3.391495 2.157125 1.080930 2.138120 2.724234 4.932476 0.000000 2.139686 3.367512 3.845772 3.380849 2.136463 1.084160 4.561305 4.269224 2.443658 0.000000 3.407522 2.152422 1.082440 2.135380 3.377317 3.844046 2.523726 2.470197 4.279790 4.928082 0.000000 5.027184 4.768232 3.621646 2.365158 2.800599 4.189250 1.407859 5.717334 2.511793 4.835051 3.928705 0.000000 5.077962 4.996913 3.990379 2.692478 2.787207 4.113823 2.075975 5.986147 2.303053 4.624362 4.424544 1.094263 0.000000 6.006580 5.596884 4.336805 3.243574 3.866269 5.249272 2.004306 6.467791 3.589761 5.921036 4.406084 1.087533 1.778115 0.000000 5.077274 4.997374 3.990771 2.691896 2.787459 4.114489 2.075974 5.987222 2.305371 4.628568 4.426315 1.094263 1.784115 1.778110 0.000000 1.510787 2.531528 3.809184 4.319897 3.813612 2.526371 5.673491 2.731529 4.664112 2.723914 4.682953 6.509970 6.505626 7.506516 6.498030 0.000000 2.126240 2.588258 3.967715 4.780142 4.551055 3.399623 6.091441 2.332822 5.497960 3.762676 4.651958 7.089840 7.142809 8.022021 7.175018 1.094662 0.000000 2.149090 3.160088 4.368737 4.797996 4.204804 2.920633 6.130577 3.350669 4.970059 2.938659 5.241177 6.898892 6.985480 7.905264 6.720683 1.094697 1.753025 0.000000 2.515318 3.668249 4.824159 5.114500 4.363244 3.031540 6.444264 3.940778 5.019615 2.805883 5.746406 7.107118 6.876816 8.142028 7.133279 1.496557 2.124166 2.123578 0.000000 2.837327 3.777678 4.830188 5.132940 4.485370 3.319740 6.397988 4.028363 5.137306 3.221389 5.689750 7.072434 6.732507 8.068697 7.252423 2.200089 2.557610 3.077993 1.087291 0.000000 3.586389 4.856487 5.974691 6.109442 5.160454 3.810528 7.425097 5.165749 5.633761 3.229157 6.945076 7.933326 7.657184 9.002247 7.829832 2.504213 3.181001 2.614219 1.326524 2.086056 0.000000 4.471674 5.724246 6.785576 6.841382 5.836205 4.561253 8.115688 6.046993 6.200721 3.886469 7.756860 8.534685 8.137653 9.600925 8.469035 3.490439 4.091365 3.694624 2.106221 2.424942 1.082848 0.000000 3.892542 5.185353 6.308748 6.421726 5.435797 4.079808 7.738111 5.491042 5.873165 3.434656 7.288639 8.217288 8.038519 9.293914 7.979041 2.763432 3.479937 2.415078 2.105668 3.063269 1.085003 1.849363 0.000000 C10H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:21,12,19,16,2,6,3,5,1,4,7/E:(5,6)(7,8)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23C3C3C3C3C3C3OHHHHCHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;s4;s2;s5;s6;s3;s7;s12;s12;s12;s1;s16;s16;s16;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.1298117 0.5273619 0.4638342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 8 1 1 1 1 6 1 1 1 6 1 1 6 1 6 1 1 -0.024281311 0.036259114 0.004123870 -0.031185203 -0.012658669 0.006075306 0.043613106 -0.000439175 -0.006543112 0.037852731 0.016532271 -0.008619245 0.035278289 -0.024306368 -0.001222942 -0.024047706 -0.016415336 0.006147788 -0.021074416 -0.002094240 0.003465426 -0.001963826 -0.000891494 0.000633766 0.004253102 0.000488573 -0.000585415 -0.001064198 -0.000194026 0.000375625 0.003563836 -0.001797853 -0.000169011 -0.005953846 -0.000718068 0.001063288 0.002897323 0.005155266 0.009408530 -0.014645568 0.003503153 0.001627502 -0.000144167 0.001547469 -0.010976056 0.005899039 0.003307953 0.001048923 0.006321160 -0.010324920 0.002016848 0.000643602 0.005938133 -0.009922136 -0.044680556 -0.004755677 0.007388205 0.002508812 0.001836337 0.002695896 0.040823373 0.002182694 -0.010050143 -0.007075458 -0.003603106 -0.004811756 -0.007538114 0.001447969 0.006828843 0.044680556 0.014714426 9 -463.060487523 PT17365.500S 2024-02-20T17:19:24.000 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 C C C C C C O H H H H C H H H C H H C H C H H 1.270385 -0.312806 -0.254301 -0.178929 0.036208 -0.352301 -0.392695 0.096941 0.105865 0.117608 0.127955 -0.038239 0.084904 0.114054 0.083275 -0.587925 0.104523 0.082179 0.169699 0.113308 -0.550994 0.082203 0.079086 -0.00000 -19.23832 -10.28242 -10.27222 -10.22669 -10.22614 -10.22581 -10.22317 -10.22250 -10.22187 -10.21828 -10.21191 -1.10451 -0.88776 -0.82848 -0.78207 -0.77371 -0.73377 -0.68799 -0.63384 -0.60356 -0.57337 -0.55498 -0.51059 -0.49504 -0.48916 -0.46640 -0.45864 -0.44761 -0.43593 -0.43157 -0.39856 -0.39334 -0.37144 -0.36966 -0.36030 -0.33903 -0.33062 -0.27659 -0.26671 -0.22947 -0.01208 -0.00143 0.00093 0.01009 0.01258 0.01983 0.02594 0.02822 0.03328 0.04035 0.04189 0.05339 0.05776 0.05891 0.06597 0.08356 0.08478 0.09118 0.09361 0.10050 0.10414 0.11277 0.11819 0.12176 0.12462 0.12881 0.13582 0.14013 0.14121 0.14222 0.14441 0.14553 0.14940 0.15424 0.15544 0.16142 0.16284 0.16770 0.17433 0.17645 0.17798 0.18093 0.18504 0.18937 0.19107 0.20123 0.20667 0.21970 0.22400 0.22715 0.23527 0.23975 0.24717 0.24920 0.25746 0.26470 0.26931 0.27363 0.27988 0.28400 0.29562 0.29969 0.29983 0.31227 0.31720 0.31888 0.32809 0.32896 0.33343 0.34363 0.35614 0.36500 0.36593 0.37600 0.38708 0.39310 0.40400 0.41256 0.42326 0.43487 0.44395 0.46427 0.47972 0.48875 0.50387 0.50722 0.52490 0.53182 0.53843 0.55094 0.55327 0.56268 0.56471 0.57286 0.57907 0.58388 0.59045 0.59451 0.60084 0.60187 0.61118 0.61923 0.62866 0.63962 0.64359 0.64817 0.65302 0.66852 0.67393 0.67692 0.68310 0.68533 0.69180 0.69421 0.70829 0.71019 0.71665 0.71916 0.72769 0.73554 0.73854 0.75139 0.76151 0.77205 0.78003 0.78932 0.80060 0.80922 0.81535 0.82046 0.82948 0.83487 0.85020 0.85435 0.86225 0.87192 0.88957 0.89591 0.90901 0.90923 0.92601 0.94665 0.96094 0.96808 0.97633 0.99314 0.99641 1.01668 1.02877 1.03146 1.03556 1.04688 1.05740 1.07201 1.08628 1.09714 1.10696 1.11580 1.12028 1.14211 1.14987 1.15229 1.17114 1.19224 1.20697 1.21064 1.21646 1.23287 1.23588 1.25267 1.25909 1.26883 1.28431 1.29482 1.30473 1.32100 1.32745 1.34165 1.34924 1.35978 1.37010 1.37429 1.38002 1.40159 1.41286 1.42074 1.43451 1.43845 1.44105 1.45257 1.45664 1.47143 1.48756 1.49297 1.51108 1.52184 1.52437 1.53285 1.54199 1.55648 1.56354 1.57406 1.59403 1.60093 1.61001 1.64207 1.68362 1.68395 1.69841 1.72773 1.73036 1.75721 1.77243 1.81798 1.82706 1.87572 1.88764 1.94179 1.95369 1.98340 2.00754 2.05052 2.08480 2.10707 2.12763 2.26357 2.46050 2.49830 2.55771 2.60300 2.70082 2.73039 2.76006 2.80657 2.83174 2.84875 2.86088 2.87697 2.88717 2.89515 2.92144 2.94716 2.97144 2.99408 3.01799 3.02991 3.06332 3.07489 3.10523 3.14895 3.16159 3.17691 3.19215 3.20210 3.20997 3.22576 3.23287 3.24494 3.25603 3.27564 3.29661 3.31257 3.32992 3.33359 3.35180 3.36562 3.36901 3.38856 3.39482 3.40367 3.40929 3.42336 3.43820 3.45148 3.46243 3.46609 3.48689 3.50805 3.52444 3.53937 3.55283 3.58126 3.58409 3.59202 3.60977 3.61648 3.62816 3.64155 3.64489 3.65958 3.67473 3.68510 3.69294 3.69511 3.71125 3.73445 3.74197 3.75707 3.77932 3.80744 3.81205 3.81909 3.84361 3.85036 3.87712 3.89432 3.91948 3.93884 3.95528 3.96518 3.97131 3.98484 3.99523 4.00919 4.01516 4.02510 4.02983 4.03533 4.05173 4.05449 4.06362 4.07894 4.08752 4.13560 4.13991 4.15402 4.15648 4.18776 4.20523 4.22591 4.23245 4.26656 4.28197 4.28971 4.31609 4.35668 4.42134 4.44020 4.46928 4.47740 4.50881 4.53444 4.62929 4.74409 4.79383 4.89606 4.96234 5.03198 5.04210 5.10381 5.10413 5.11089 5.14614 5.15284 5.20430 5.22209 5.26529 5.35847 5.59505 6.00660 7.02921 7.08303 7.13570 7.48930 7.58256 23.80454 23.91516 24.08046 24.09879 24.16052 24.20651 24.27580 24.29838 24.30752 24.40436 50.21584 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 C C C C C C O H H H H C H H H C H H C H C H H 0.940153 -0.256467 -0.301604 -0.150881 -0.059734 -0.607801 -0.372143 0.092098 0.113635 0.100457 0.121492 -0.042898 0.089113 0.121932 0.089197 0.067785 0.091694 0.066180 0.105480 0.115376 -0.468278 0.079659 0.065556 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4621 -1.0287 0.1413 1.1365 -62.2482 -61.4792 -67.9629 -4.5411 -0.5375 -0.6087 1.6486 2.4176 -4.0662 -4.5411 -0.5375 -0.6087 50.1745 5.5412 -1.5847 9.3303 -25.3806 2.5024 -0.6303 -3.0724 -1.3352 -0.6971 -2591.2583 -482.3882 -126.8221 -27.5545 -15.0226 -7.7969 -4.8991 -1.3570 1.0582 -491.9361 -449.0518 -111.5735 4.8130 -0.1883 0.8749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -463.0604875 3.771E-9 1.799E-6 1.3230942,1.7414475,-3.0645417,-3.3537701,-0.5706848,-0.1959973 C01 [X(C10H12O1)] 0.1872413 -0.4047049 0.0330487 0.000000174 -0.000006804 0.000002961 0.000001178 0.000001998 0.000000183 -0.000004232 0.000002035 0.000002055 0.000000377 -0.000002704 0.000002160 0.000004049 0.000001654 -0.000001700 -0.000002475 0.000001294 0.000000093 0.000000160 -0.000000779 -0.000006539 0.000000326 0.000000299 0.000000573 -0.000000293 -0.000000445 -0.000000347 0.000000373 0.000000271 0.000000511 0.000000722 -0.000000296 0.000000330 0.000000647 0.000001027 0.000004856 0.000000326 0.000000208 -0.000001010 0.000000001 -0.000000316 0.000000866 -0.000000856 -0.000000873 -0.000001136 -0.000000355 0.000000238 -0.000001662 -0.000000576 0.000000462 -0.000000563 0.000001702 -0.000000218 -0.000000563 -0.000002508 0.000000376 0.000000169 0.000000250 0.000000660 0.000000275 0.000000816 0.000001841 -0.000000610 -0.000000244 0.000000173 -0.000000359 0.000000437 -0.000000100 -0.000000541 136.1064 AuxInfo=1/0/N:21,12,19,16,2,6,3,5,1,4,7/E:(5,6)(7,8)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23C3C3C3C3C3C3OHHHHCHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;s4;s2;s5;s6;s3;s7;s12;s12;s12;s1;s16;s16;s16;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;