Gaussian 16 GINC-COMP-3-26 MICNIC Title Card Required ES64L-G16RevC.01 5-Feb-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 19 19 39 39 377 (5D, 7F) 6-311++G(2d,2p) 51 51 C1[X(C9H8O2)] C1[X(C9H8O2)] RPBE1PBE 6-311++G(2d,2p) FOpt # opt 6-311++g(2d,2p) geom=connectivity pbe1pbe 140.0951 0 1 AuxInfo=1/0/N:1,6,2,5,14,17,3,4,11,13,12/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.1/rA:19C3C3C3C3C3C3HHHHC3OO1CHHCHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;;s4s11;s11;s3;s14;s14;s11s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/27148.1.all.q/Gau-201630.inp" -scrdir="/scratch/27148.1.all.q/" nprocshared=20 mem=80GB chk=dihydrocoumarin.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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 14 14 17 17 2 6 7 3 8 4 14 5 12 6 9 10 12 13 17 15 16 17 18 19 1.3971 1.3966 1.0824 1.4035 1.083 1.4149 1.5029 1.4005 1.4093 1.3976 1.0827 1.0824 1.4051 1.259 1.5005 1.1117 1.1119 1.5242 1.1116 1.1115 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 13 4 3 3 3 15 15 16 11 11 11 14 14 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 14 14 14 14 14 14 17 17 17 17 17 17 6 7 7 3 8 8 4 14 14 5 12 12 6 9 9 5 10 10 13 17 17 11 15 16 17 16 17 17 14 18 19 18 19 19 120.0882 119.965 119.9459 120.1724 119.3647 120.4621 119.808 120.3355 119.829 119.3152 122.297 118.3805 120.4975 119.9283 119.5739 120.1159 119.9381 119.9458 119.111 121.3608 119.4074 116.723 108.9243 110.6847 110.1621 108.3431 109.7022 108.9962 109.4831 110.68 108.7601 109.9587 109.3859 108.5441 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 D48 D49 6 6 7 7 2 2 7 7 1 1 8 8 2 2 14 14 2 2 2 4 4 4 3 3 12 12 3 5 4 4 9 9 13 17 12 12 12 13 13 13 3 3 3 15 15 15 16 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 14 14 14 14 5 5 5 5 12 12 6 6 6 6 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 14 4 14 5 12 5 12 15 16 17 15 16 17 6 9 6 9 11 11 1 10 1 10 4 4 14 18 19 14 18 19 11 18 19 11 18 19 11 18 19 -0.4022 179.2812 179.9395 -0.3771 0.0692 -179.7733 179.7275 -0.1149 0.2586 178.3479 -179.4213 -1.332 0.2145 179.2173 -177.8847 1.1182 -89.6351 29.3813 149.9972 88.4538 -152.5297 -31.9139 -0.5488 179.644 -179.5907 0.602 9.6679 -171.3203 0.4104 -179.7472 -179.7817 0.0607 -170.8409 13.1805 -43.5398 -164.9093 75.9328 140.4934 19.1239 -100.034 49.6047 171.4086 -69.482 -70.2933 51.5106 170.62 171.2297 -66.9664 52.143 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|estimate D2E/DX2|estimate D2E/DX2 399 A 377 A 558 399 574.4414798482 19 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00522 0.01402 0.01548 0.01932 0.02085 0.02094 0.02102 0.02124 0.02127 0.02141 0.03339 0.03902 0.05025 0.05609 0.06294 0.08914 0.09293 0.09610 0.12124 0.15691 0.15934 0.16001 0.16061 0.20437 0.21178 0.21990 0.22666 0.23510 0.24632 0.27291 0.29697 0.31336 0.31454 0.32430 0.32469 0.32522 0.33383 0.35621 0.35667 0.35701 0.35719 0.38991 0.40767 0.41493 0.42555 0.44673 0.45713 0.45877 0.48245 0.84099 -2.33888880e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 D48 D49 2.62066 2.62422 2.04523 2.62593 2.04886 2.62701 2.82850 2.61759 2.60742 2.61820 2.04471 2.04564 2.57522 2.25682 2.84130 2.07005 2.06087 2.87660 2.05527 2.06978 2.08984 2.09455 2.09878 2.11365 2.09455 2.07499 2.05967 2.16602 2.05744 2.12541 2.12552 2.03157 2.08062 2.07781 2.12475 2.09715 2.09877 2.08726 2.06882 2.03035 2.18389 2.11700 1.92186 1.93308 1.89962 1.86369 1.91535 1.93018 1.95182 1.87237 1.86637 1.97566 1.91251 1.88051 0.00633 -3.13534 -3.13958 0.00193 0.00021 3.13859 -3.13705 0.00133 -0.00922 -3.13973 3.13246 0.00194 0.00583 3.10619 3.13704 -0.04578 -1.62643 0.43097 2.55651 1.52622 -2.69956 -0.57401 0.00047 3.13824 -3.10200 0.03577 0.34954 -2.83117 -0.00355 3.14124 -3.14121 0.00357 -3.11450 0.04292 -0.68251 -2.85858 1.41112 2.47609 0.30002 -1.71347 0.91409 3.03149 -1.15227 -1.19016 0.92724 3.02667 3.04139 -1.12439 0.97503 -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 0.00001 0.00001 0.00000 0.00000 -0.00002 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 0.00001 -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 0.00001 -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 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00012 0.00006 0.00013 -0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00006 -0.00002 -0.00003 -0.00003 0.00004 -0.00000 -0.00000 0.00005 -0.00005 0.00005 0.00001 -0.00006 0.00010 -0.00002 0.00003 0.00008 -0.00001 -0.00009 0.00001 0.00016 -0.00007 -0.00004 -0.00004 0.00003 -0.00004 0.00000 0.00009 -0.00010 -0.00001 -0.00006 -0.00000 0.00004 0.00010 0.00009 -0.00004 0.00001 -0.00012 -0.00013 0.00005 -0.00001 0.00017 0.00013 0.00012 0.00021 0.00000 -0.00001 0.00008 0.00008 0.00007 -0.00009 -0.00010 -0.00006 0.00011 0.00002 -0.00004 0.00003 -0.00003 -0.00030 -0.00031 0.00050 0.00050 0.00061 0.00049 0.00048 0.00059 -0.00038 -0.00039 -0.00045 -0.00035 -0.00035 -0.00042 -0.00029 -0.00029 -0.00036 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 -0.00006 0.00004 -0.00002 0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00003 -0.00000 0.00003 -0.00005 0.00002 -0.00000 -0.00003 0.00004 -0.00002 0.00005 -0.00003 -0.00005 -0.00001 -0.00006 0.00003 -0.00004 0.00012 -0.00004 -0.00001 0.00003 -0.00009 0.00001 0.00008 -0.00003 -0.00002 -0.00012 0.00012 0.00002 0.00010 0.00002 -0.00003 -0.00012 -0.00012 -0.00006 -0.00002 0.00004 0.00018 -0.00007 0.00012 -0.00013 0.00022 0.00014 0.00006 0.00029 0.00020 0.00013 -0.00010 -0.00009 0.00014 0.00014 0.00004 -0.00020 -0.00004 0.00004 -0.00005 0.00003 0.00000 0.00004 -0.00001 -0.00004 0.00003 0.00003 0.00000 0.00007 -0.00007 -0.00003 -0.00001 -0.00015 -0.00011 -0.00009 -0.00016 -0.00012 -0.00009 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00013 0.00002 0.00008 0.00001 0.00001 -0.00006 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00006 -0.00009 0.00005 -0.00003 -0.00003 0.00011 -0.00004 0.00003 -0.00003 0.00015 -0.00004 -0.00013 -0.00003 0.00011 -0.00008 -0.00001 -0.00003 0.00002 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00010 -0.00002 -0.00009 0.00005 -0.00002 0.00012 0.00004 0.00035 0.00026 0.00027 0.00029 0.00019 0.00020 -0.00002 -0.00002 0.00005 0.00005 -0.00002 -0.00009 -0.00003 0.00000 -0.00003 0.00000 -0.00029 -0.00027 0.00050 0.00047 0.00064 0.00052 0.00049 0.00066 -0.00046 -0.00042 -0.00046 -0.00050 -0.00047 -0.00050 -0.00045 -0.00041 -0.00045 2.62066 2.62421 2.04523 2.62594 2.04886 2.62701 2.82849 2.61758 2.60744 2.61821 2.04471 2.04564 2.57510 2.25684 2.84138 2.07006 2.06088 2.87654 2.05528 2.06980 2.08985 2.09453 2.09880 2.11366 2.09453 2.07499 2.05964 2.16602 2.05747 2.12543 2.12553 2.03154 2.08062 2.07780 2.12476 2.09714 2.09879 2.08725 2.06886 2.03041 2.18380 2.11705 1.92183 1.93304 1.89973 1.86365 1.91539 1.93015 1.95197 1.87233 1.86624 1.97563 1.91262 1.88043 0.00632 -3.13537 -3.13956 0.00193 0.00026 3.13861 -3.13704 0.00131 -0.00925 -3.13984 3.13244 0.00186 0.00588 3.10617 3.13716 -0.04573 -1.62608 0.43123 2.55678 1.52651 -2.69937 -0.57381 0.00044 3.13822 -3.10195 0.03582 0.34953 -2.83126 -0.00357 3.14124 -3.14124 0.00358 -3.11480 0.04265 -0.68201 -2.85812 1.41175 2.47661 0.30050 -1.71281 0.91364 3.03107 -1.15272 -1.19066 0.92678 3.02617 3.04095 -1.12481 0.97458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001235 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.067954e-08 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 14 14 17 17 2 6 7 3 8 4 14 5 12 6 9 10 12 13 17 15 16 17 18 19 1.3868 1.3887 1.0823 1.3896 1.0842 1.3902 1.4968 1.3852 1.3798 1.3855 1.082 1.0825 1.3627 1.1943 1.5036 1.0954 1.0906 1.5222 1.0876 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 13 4 3 3 3 15 15 16 11 11 11 14 14 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 14 14 14 14 14 14 17 17 17 17 17 17 6 7 7 3 8 8 4 14 14 5 12 12 6 9 9 5 10 10 13 17 17 11 15 16 17 16 17 17 14 18 19 18 19 19 119.7391 120.0091 120.2513 121.1029 120.0089 118.8882 118.0106 124.1039 117.8825 121.7769 121.7834 116.4005 119.2108 119.0498 121.739 120.1576 120.2509 119.5912 118.5348 116.3306 125.1277 121.295 110.1146 110.7571 108.8402 106.7818 109.7417 110.5914 111.8311 107.279 106.935 113.1969 109.5786 107.7451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D47 D48 6 6 7 7 2 2 7 7 1 1 8 8 2 2 14 14 2 2 2 4 4 4 3 3 12 12 3 5 4 4 9 9 13 17 12 12 12 13 13 13 3 3 3 15 15 15 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 14 14 14 14 5 5 5 5 12 12 6 6 6 6 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 14 4 14 5 12 5 12 15 16 17 15 16 17 6 9 6 9 11 11 1 10 1 10 4 4 14 18 19 14 18 19 11 18 19 11 18 19 11 18 0.3629 -179.642 -179.8844 0.1107 0.0121 179.828 -179.7399 0.076 -0.528 -179.8934 179.4768 0.1114 0.3338 177.9717 179.7393 -2.6228 -93.1878 24.693 146.4775 87.446 -154.6732 -32.8886 0.0267 179.8079 -177.7317 2.0495 20.0274 -162.2143 -0.2032 179.9797 -179.9783 0.2046 -178.4477 2.4594 -39.1048 -163.7847 80.851 141.8696 17.1897 -98.1746 52.3737 173.6916 -66.02 -68.1909 53.127 173.4154 174.259 -64.4231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10061000 10061000 10061000 10061000 10061000 10061000 10011000 10011000 10011000 10011000 10061000 10081000 10081000 10061003 10011000 10011000 10061003 10011000 10011000 140.0951 AuxInfo=1/0/N:1,6,2,5,14,17,3,4,11,13,12/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.1/rA:19C3C3C3C3C3C3HHHHC3OO1CHHCHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;;s4s11;s11;s3;s14;s14;s11s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.397101 0.000000 2.427481 1.403481 0.000000 2.809082 2.438427 1.414895 0.000000 2.421247 2.798250 2.429725 1.400461 0.000000 1.396596 2.420487 2.802671 2.429235 1.397590 0.000000 1.082449 2.152737 3.407847 3.891526 3.401325 2.152081 0.000000 2.146801 1.083018 2.164224 3.424095 3.881164 3.397098 2.468845 0.000000 3.398835 3.880865 3.413519 2.155543 1.082657 2.149181 4.290613 4.963729 0.000000 2.151947 3.400520 3.885059 3.408009 2.152923 1.082388 2.477119 4.288272 2.472240 0.000000 5.035479 4.206614 2.805394 2.396131 3.671176 4.821852 6.093911 4.861455 4.015335 5.779267 0.000000 4.217751 3.743659 2.473669 1.409334 2.413261 3.701391 5.300088 4.631801 2.627903 4.564862 1.405090 0.000000 6.258839 5.448262 4.044852 3.543722 4.707475 5.951262 7.324632 6.076742 4.852642 6.854850 1.258981 2.297942 0.000000 3.805281 2.521735 1.502908 2.525097 3.805908 4.305197 4.672699 2.735989 4.677791 5.387541 2.469930 2.917750 3.549824 0.000000 4.269493 3.028800 2.139697 3.022170 4.261168 4.765490 5.095498 3.154716 5.087595 5.823791 2.802779 3.282357 3.677187 1.111688 0.000000 4.049349 2.671488 2.162304 3.407558 4.565146 4.820415 4.741273 2.472395 5.513364 5.882887 3.426680 3.938057 4.451718 1.111891 1.802818 0.000000 4.861836 3.742768 2.482174 2.834868 4.208763 5.048460 5.820725 4.109899 4.840305 6.095782 1.500531 2.533846 2.385754 1.524236 2.168332 2.159380 0.000000 5.843945 4.632309 3.444069 3.883719 5.275553 6.110034 6.762961 4.830342 5.881960 7.167803 2.159928 3.437681 2.536842 2.171543 2.453006 2.543676 1.111584 0.000000 4.929985 3.899709 2.804749 3.118340 4.345842 5.112970 5.844366 4.256723 4.959381 6.116316 2.135369 2.938967 2.973922 2.164123 3.082807 2.436627 1.111501 1.804698 0.000000 C9H8O2 C1 1 C1 1 C1 1 10061000 10061000 10061000 10061000 10061000 10061000 10011000 10011000 10011000 10011000 10061000 10081000 10081000 10061003 10011000 10011000 10061003 10011000 10011000 140.0951 AuxInfo=1/0/N:1,6,2,5,14,17,3,4,11,13,12/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.1/rA:19C3C3C3C3C3C3HHHHC3OO1CHHCHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;;s4s11;s11;s3;s14;s14;s11s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;; 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H H H H C O O C H H C H H -0.212561 -0.031290 1.374970 -0.823655 -0.327675 -0.093623 0.108883 0.097466 0.130592 0.118655 0.518996 -0.456808 -0.427157 -0.243470 0.102168 0.075308 -0.130669 0.120548 0.099322 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9287 2.8616 0.6505 4.1460 -69.9091 -59.1908 -64.6558 7.9588 0.9884 -0.8378 -5.3239 5.3945 -0.0706 7.9588 0.9884 -0.8378 -46.2932 -0.9340 -0.5735 -5.9196 17.1518 4.8819 15.1440 -0.2781 1.2647 -0.2327 -1583.5637 -525.3769 -97.2139 56.6275 -1.7152 6.6012 -0.7492 0.9559 1.0530 -336.0679 -282.8358 -114.7301 -4.1875 0.3427 -2.6174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -497.8152339 4.564E-9 1.012E-5 -3.7589772,3.8046765,-0.0456993,6.0512259,0.6959283,-0.642978 C01 [X(C9H8O2)] -1.1334894 1.1460463 0.2500252 0.000002993 0.000001754 0.000001481 -0.000005632 -0.000001486 -0.000001849 0.000005532 0.000006742 -0.000003216 0.000002912 0.000000011 0.000005022 -0.000009173 -0.000002657 0.000000139 0.000001009 -0.000001148 -0.000002148 0.000000275 0.000002108 -0.000000694 -0.000000658 0.000000147 0.000000660 0.000003693 0.000000950 0.000000247 0.000000089 0.000000713 0.000000754 -0.000031269 -0.000029779 0.000004864 0.000018403 0.000016272 -0.000001410 0.000011805 -0.000002064 0.000001657 0.000014948 -0.000022503 0.000010957 -0.000003082 0.000007500 -0.000002516 -0.000000789 0.000003803 0.000002509 -0.000023620 0.000025513 -0.000023916 0.000003233 0.000000565 0.000000704 0.000009334 -0.000006440 0.000006756 140.0951 AuxInfo=1/0/N:1,6,2,5,14,17,3,4,11,13,12/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.1/rA:19C3C3C3C3C3C3HHHHC3OO1CHHCHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;;s4s11;s11;s3;s14;s14;s11s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;