Gaussian 16 GINC-COMP-4-27 MICNIC Title Card Required ES64L-G16RevC.01 20-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 18 18 35 35 350 (5D, 7F) 6-311++G(2d,2p) 48 48 C1[X(C9H8O)] C1[X(C9H8O)] RPBE1PBE 6-311++G(2d,2p) FOpt # opt 6-311++g(2d,2p) geom=connectivity pbe1pbe 124.0957 0 1 AuxInfo=1/0/N:4,3,5,14,2,6,7,16,1,18/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:18C3C3C3C3C3C3C3HHHHHHC3HC3HO1/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s7;s3;s4;s7;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/27106.1.all.q/Gau-250991.inp" -scrdir="/scratch/27106.1.all.q/" nprocshared=20 mem=80GB chk=cinnamaldehyde.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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 14 14 16 16 2 6 7 3 8 4 12 5 13 6 9 10 11 14 15 16 17 18 1.4182 1.3575 1.4898 1.3443 1.0791 1.4007 1.0828 1.3455 1.0826 1.3497 1.083 1.0841 1.0852 1.3395 1.0791 1.4678 1.0829 1.2586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 11 7 7 15 14 14 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 14 14 14 16 16 16 6 7 7 3 8 8 4 12 12 5 13 13 6 9 9 5 10 10 11 14 14 15 16 16 17 18 18 118.5202 123.0488 118.431 119.8238 122.1516 118.0246 119.6819 120.2951 120.0231 119.9068 119.9488 120.1443 120.7734 119.5628 119.6638 121.2938 120.3404 118.3658 117.3177 124.8426 117.8397 121.8372 120.8053 117.3575 120.7841 119.9582 119.2577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 2 2 6 6 1 1 8 8 2 2 12 12 3 3 13 13 4 4 9 9 1 1 11 11 7 7 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 14 14 14 14 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 16 16 16 16 3 8 3 8 5 10 5 10 11 14 11 14 4 12 4 12 5 13 5 13 6 9 6 9 1 10 1 10 15 16 15 16 17 18 17 18 -0.0012 -179.9857 179.9652 -0.0193 0.0018 179.997 -179.9662 0.029 -179.8508 0.1407 0.1157 -179.8929 -0.0009 -179.9939 179.9842 -0.0088 0.0025 -179.9937 179.9956 -0.0006 -0.002 -179.9968 179.9942 -0.0006 -0.0002 -179.9955 179.9946 -0.0007 0.0525 -179.9484 -179.9561 0.043 -0.0016 179.9784 179.9975 -0.0226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 370 A 350 A 516 370 443.9024347322 18 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00901 0.01192 0.01829 0.01909 0.02096 0.02144 0.02313 0.02408 0.02517 0.02549 0.02701 0.02756 0.02783 0.02875 0.07606 0.12418 0.14430 0.16000 0.16000 0.16000 0.16011 0.16131 0.16183 0.19505 0.21316 0.22001 0.22101 0.22144 0.23576 0.25184 0.32560 0.34629 0.35318 0.35510 0.35539 0.35663 0.35701 0.35777 0.36136 0.36297 0.40781 0.42408 0.46185 0.51635 0.53519 0.56949 0.60550 0.81476 -9.01525533e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.64499 2.64137 2.75015 2.61201 2.04553 2.62893 2.04617 2.62096 2.04622 2.61837 2.04597 2.04853 2.05727 2.53430 2.04764 2.75516 2.09939 2.28410 2.06661 2.14364 2.07294 2.10485 2.09324 2.08510 2.09975 2.08990 2.09354 2.09080 2.09517 2.09722 2.09232 2.09801 2.09286 2.11205 2.07894 2.09219 2.00854 2.23533 2.03932 2.15323 2.09587 2.03408 2.00293 2.17404 2.10622 0.00005 -3.14148 -3.14154 0.00012 -0.00007 3.14154 3.14152 -0.00005 -3.14091 0.00076 0.00068 -3.14083 0.00000 -3.14157 3.14153 -0.00004 -0.00003 3.14159 3.14154 -0.00002 0.00001 -3.14157 3.14157 -0.00000 0.00004 -3.14157 -3.14157 0.00001 0.00003 3.14157 -3.14149 0.00006 -0.00007 3.14158 3.14148 -0.00005 -0.00003 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00005 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00004 -0.00002 -0.00010 -0.00007 -0.00006 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00006 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00010 0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00000 -0.00009 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00002 0.00003 -0.00002 0.00005 -0.00002 0.00004 -0.00010 0.00006 -0.00000 -0.00003 0.00003 0.00004 -0.00009 0.00005 -0.00002 -0.00009 0.00011 0.00012 -0.00004 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -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 0.00003 -0.00002 0.00003 -0.00002 -0.00009 0.00006 -0.00013 0.00006 -0.00001 -0.00005 0.00000 0.00010 -0.00003 0.00006 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 -0.00026 -0.00013 -0.00012 -0.00002 0.00003 -0.00001 0.00003 0.00007 -0.00010 0.00002 -0.00004 0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00009 0.00012 0.00002 -0.00006 0.00004 -0.00009 -0.00001 0.00009 -0.00007 0.00013 -0.00006 -0.00007 0.00002 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00013 -0.00016 -0.00013 -0.00016 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00009 0.00003 -0.00006 0.00006 -0.00002 -0.00005 0.00000 0.00009 -0.00003 -0.00005 0.00001 -0.00000 -0.00006 0.00007 -0.00005 -0.00026 -0.00023 -0.00005 -0.00001 0.00002 -0.00000 0.00002 0.00013 -0.00015 0.00001 -0.00006 0.00005 -0.00004 0.00007 -0.00003 0.00001 -0.00019 0.00018 0.00001 -0.00009 0.00007 -0.00005 -0.00010 0.00015 -0.00009 0.00004 0.00005 0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00015 -0.00018 -0.00015 -0.00018 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00006 -0.00001 2.64490 2.64140 2.75008 2.61208 2.04551 2.62889 2.04617 2.62106 2.04618 2.61833 2.04598 2.04852 2.05721 2.53436 2.04759 2.75491 2.09917 2.28405 2.06659 2.14365 2.07294 2.10487 2.09337 2.08495 2.09976 2.08984 2.09358 2.09076 2.09524 2.09719 2.09233 2.09782 2.09303 2.11206 2.07885 2.09227 2.00849 2.23523 2.03946 2.15314 2.09591 2.03414 2.00298 2.17402 2.10619 0.00004 -3.14150 -3.14155 0.00009 -0.00005 3.14156 3.14154 -0.00004 -3.14107 0.00058 0.00053 -3.14101 0.00000 -3.14157 3.14154 -0.00003 -0.00002 -3.14159 3.14155 -0.00002 0.00001 -3.14157 3.14158 -0.00000 0.00003 -3.14158 -3.14157 0.00000 0.00002 3.14158 -3.14152 0.00004 -0.00002 3.14157 3.14154 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000020 0.000433 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.506945e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 7 7 14 14 16 16 2 6 7 3 8 4 12 5 13 6 9 10 11 14 15 16 17 18 1.3997 1.3978 1.4553 1.3822 1.0824 1.3912 1.0828 1.387 1.0828 1.3856 1.0827 1.084 1.0887 1.3411 1.0836 1.458 1.111 1.2087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 11 7 7 15 14 14 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 14 14 14 16 16 16 6 7 7 3 8 8 4 12 12 5 13 13 6 9 9 5 10 10 11 14 14 15 16 16 17 18 18 118.4079 122.8213 118.7709 120.5989 119.9338 119.4673 120.3065 119.7426 119.9509 119.7939 120.0443 120.1618 119.8812 120.207 119.9119 121.0116 119.1145 119.8739 115.0809 128.0747 116.8444 123.3708 120.0847 116.5445 114.7594 124.5632 120.6773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 2 2 6 6 1 1 8 8 2 2 12 12 3 3 13 13 4 4 9 9 1 1 11 11 7 7 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 14 14 14 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 16 16 16 3 8 3 8 5 10 5 10 11 14 11 14 4 12 4 12 5 13 5 13 6 9 6 9 1 10 1 10 15 16 15 16 17 18 17 0.0028 -179.9934 -179.9972 0.0066 -0.004 179.9971 179.9959 -0.003 -179.9611 0.0433 0.039 -179.9566 0.0001 -179.9986 179.9963 -0.0024 -0.0017 -180.0001 179.997 -0.0014 0.0005 -179.9985 179.9988 -0.0002 0.0025 -179.9987 -179.9985 0.0003 0.0015 179.9989 -179.994 0.0034 -0.004 179.9995 179.9937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10061000 10011000 10011000 10011000 10011000 10011000 10011000 10061000 10011000 10061000 10011000 10081000 124.0957 AuxInfo=1/0/N:4,3,5,14,2,6,7,16,1,18/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:18C3C3C3C3C3C3C3HHHHHHC3HC3HO1/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s7;s3;s4;s7;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.418198 0.000000 2.390546 1.344291 0.000000 2.743271 2.373624 1.400749 0.000000 2.359649 2.737297 2.377403 1.345544 0.000000 1.357507 2.385910 2.735056 2.343195 1.349703 0.000000 1.489758 2.556379 3.773260 4.231753 3.705327 2.447016 0.000000 2.191913 1.079080 2.081984 3.344160 3.816040 3.377810 2.824836 0.000000 3.335703 3.820296 3.361085 2.102698 1.083011 2.107480 4.554490 4.898971 0.000000 2.122442 3.380501 3.818931 3.312218 2.094561 1.084064 2.641065 4.295595 2.400766 0.000000 2.209262 3.501306 4.599191 4.798563 3.993162 2.644071 1.085181 3.891254 4.645601 2.372998 0.000000 3.380336 2.109034 1.082768 2.156902 3.354995 3.817700 4.661653 2.397568 4.249952 4.901452 5.566176 0.000000 3.825821 3.351232 2.155963 1.082586 2.108435 3.323813 5.314010 4.229353 2.423537 4.197661 5.857158 2.482966 0.000000 2.508778 3.029802 4.370668 5.146412 4.861034 3.698185 1.339532 2.788853 5.789344 3.980186 2.080784 5.052390 6.214133 0.000000 2.776785 2.753121 4.062751 5.083392 5.083487 4.111789 2.117463 2.150129 6.101414 4.624865 3.058627 4.542033 6.097400 1.079052 0.000000 3.850262 4.496744 5.835950 6.558153 6.143245 4.883949 2.441823 4.206636 6.989738 4.917406 2.615382 6.513040 7.634779 1.467773 2.185030 0.000000 4.206658 5.113233 6.414415 6.948284 6.333685 5.004548 2.716955 5.007357 7.059667 4.799242 2.430919 7.199640 8.030246 2.225771 3.147526 1.082914 0.000000 4.870540 5.265547 6.603823 7.487132 7.216384 6.012629 3.572581 4.745485 8.117756 6.133777 3.866824 7.136491 8.543776 2.362961 2.595529 1.258638 2.022170 0.000000 C9H8O C1 1 C1 1 C1 1 10061000 10061000 10061000 10061000 10061000 10061000 10061000 10011000 10011000 10011000 10011000 10011000 10011000 10061000 10011000 10061000 10011000 10081000 124.0957 AuxInfo=1/0/N:4,3,5,14,2,6,7,16,1,18/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:18C3C3C3C3C3C3C3HHHHHHC3HC3HO1/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s7;s3;s4;s7;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;; 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4.9403951 0.5824927 0.5210579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 1 1 1 1 1 1 6 1 6 1 8 0.040229693 0.018474708 -0.000038653 0.030208112 -0.013687870 0.000009255 -0.032041908 0.003788449 0.000003674 -0.013713703 0.035516736 -0.000011444 -0.032508106 -0.024150872 0.000017285 0.016234423 -0.031744845 0.000006219 -0.017142564 0.013861744 0.000021702 0.005287843 -0.001381774 -0.000001935 -0.000385440 -0.000709948 0.000002621 0.003210316 0.000252103 -0.000003943 -0.002997105 -0.001623698 -0.000011519 -0.000491759 -0.000014831 -0.000000223 -0.000263780 0.001101158 -0.000000720 0.008501591 -0.016184640 -0.000023946 0.003708331 0.002267596 -0.000014434 0.037220275 0.070088515 0.000123290 -0.002732356 -0.012502630 -0.000018149 -0.042323863 -0.043349899 -0.000059080 0.070088515 0.018996464 9 -422.596505532 PT6033.900S 2024-01-20T19:06:21.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C H H H H H H C H C H O 1.064798 -1.146300 -0.279779 -0.234746 -0.322435 0.381577 0.199749 0.031830 0.112060 0.089482 0.031286 0.131366 0.109640 -0.107597 0.123276 0.112175 0.087512 -0.383896 -0.00000 -19.19613 -10.30573 -10.26357 -10.25792 -10.24789 -10.24693 -10.24653 -10.24457 -10.24435 -10.24021 -1.07487 -0.91360 -0.85073 -0.79468 -0.78709 -0.68790 -0.65133 -0.61927 -0.59099 -0.55524 -0.51270 -0.49948 -0.47379 -0.46773 -0.45433 -0.43976 -0.42342 -0.41133 -0.40868 -0.38266 -0.37178 -0.33706 -0.28854 -0.27141 -0.26293 -0.08449 -0.02804 -0.00603 -0.00124 0.00398 0.01356 0.02414 0.03427 0.03733 0.04824 0.05418 0.05569 0.06168 0.07449 0.08000 0.08911 0.09448 0.09975 0.10575 0.11123 0.11717 0.12145 0.12257 0.12493 0.13038 0.13705 0.13958 0.14682 0.14703 0.15406 0.15581 0.15889 0.16538 0.17214 0.17705 0.18373 0.18690 0.19230 0.20011 0.20313 0.20397 0.21621 0.22381 0.23058 0.24167 0.24744 0.25576 0.26486 0.28298 0.28773 0.28935 0.29261 0.29474 0.29972 0.31575 0.32756 0.33559 0.34174 0.34524 0.36271 0.36871 0.37086 0.38148 0.40278 0.43084 0.43892 0.44429 0.46079 0.49128 0.49579 0.50302 0.51915 0.52837 0.53132 0.53141 0.53231 0.54007 0.54341 0.54920 0.55038 0.55987 0.58334 0.58828 0.60660 0.60675 0.61640 0.61709 0.62198 0.63414 0.64832 0.65115 0.66524 0.66704 0.67625 0.67727 0.68281 0.68615 0.70199 0.70638 0.70983 0.71940 0.75614 0.76209 0.76455 0.76979 0.77539 0.78801 0.79742 0.80233 0.81029 0.81755 0.82236 0.82802 0.83225 0.85127 0.86404 0.88906 0.89624 0.94573 0.94863 0.98314 0.99378 0.99482 0.99908 1.02288 1.03337 1.05269 1.06163 1.06878 1.06887 1.09532 1.10275 1.10389 1.11512 1.14062 1.15674 1.15796 1.16511 1.18056 1.19390 1.19685 1.21365 1.22666 1.24771 1.25483 1.28470 1.29039 1.29708 1.31409 1.33567 1.33584 1.35171 1.35607 1.35920 1.36792 1.38589 1.39713 1.42859 1.43259 1.44685 1.48533 1.49343 1.50168 1.51085 1.52444 1.54182 1.61719 1.63499 1.64412 1.65678 1.69021 1.72315 1.73768 1.75970 1.76084 1.76497 1.78170 1.83090 1.83938 1.85419 1.88885 1.92987 2.00600 2.01953 2.02972 2.08820 2.10305 2.18766 2.27095 2.48038 2.61241 2.66014 2.70206 2.73021 2.75308 2.75861 2.79412 2.81744 2.82500 2.83130 2.88426 2.93679 2.94094 2.95440 2.96086 3.02655 3.03641 3.05391 3.06405 3.11351 3.16652 3.16959 3.18986 3.19613 3.21981 3.24556 3.27834 3.29620 3.29748 3.31322 3.31884 3.33332 3.34272 3.35076 3.36688 3.37274 3.38587 3.38734 3.38785 3.41097 3.43820 3.46249 3.49357 3.50328 3.51886 3.52979 3.53917 3.55134 3.56149 3.58393 3.59817 3.59960 3.62262 3.63204 3.64380 3.66210 3.67054 3.69419 3.70672 3.72890 3.73822 3.75869 3.78074 3.82558 3.84885 3.87890 3.91069 3.91351 3.91601 3.95015 3.97184 3.98055 3.98243 3.99947 4.00931 4.01246 4.02224 4.03295 4.04538 4.06097 4.10763 4.16049 4.19580 4.22829 4.26904 4.27892 4.29153 4.33701 4.35394 4.40502 4.44667 4.46615 4.54562 4.70055 4.72549 4.77969 4.92268 4.97624 5.06725 5.09309 5.09468 5.10375 5.13178 5.17933 5.23993 5.34585 5.37655 6.08789 6.83616 6.90737 7.04841 7.26812 7.30170 23.76731 24.01179 24.11327 24.14138 24.16555 24.19292 24.26338 24.29869 24.37876 50.15772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C H H H H H H C H C H O 0.968151 -1.170770 -0.273763 -0.254908 -0.322584 0.364046 0.419314 0.029514 0.117214 0.095103 0.010366 0.132525 0.110620 -0.166883 0.104815 0.151047 0.062169 -0.375976 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6521 -1.1355 0.0009 4.7887 -73.0096 -51.3032 -62.4148 5.0066 -0.0054 -0.0017 -10.7671 10.9393 -0.1722 5.0066 -0.0054 -0.0017 127.4336 0.7278 -0.0016 1.8208 -19.6430 0.0096 -11.7314 0.5388 0.0016 0.0018 -2669.9099 -329.3497 -70.1665 83.4137 -0.0849 0.8347 0.0129 0.0223 0.0197 -408.0329 -405.8232 -79.3607 0.0069 -0.0005 -2.5152 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -422.5965055 8.708E-9 3.218E-5 -8.0591308,8.1871912,-0.1280604,-3.6027802,-0.0040199,0.0013035 C01 [X(C9H8O1)] -1.833529 -0.4332182 -0.0003602 0.000033510 0.000037413 -0.000000419 0.000062536 -0.000053523 0.000000411 -0.000044184 -0.000006542 -0.000000121 -0.000030889 0.000072545 0.000000078 0.000048347 -0.000068344 -0.000000470 -0.000026990 -0.000005526 -0.000000745 -0.000035412 -0.000041192 0.000000872 -0.000018056 0.000008275 0.000000897 -0.000019926 0.000015267 -0.000000019 0.000009304 0.000005172 0.000000506 -0.000020737 0.000017933 0.000000643 0.000006635 0.000003677 0.000000130 0.000010834 -0.000006430 -0.000000029 0.000119432 0.000001160 -0.000002952 -0.000004920 -0.000016941 -0.000000842 -0.000037326 0.000000599 0.000006552 0.000000503 0.000073498 -0.000002403 -0.000052661 -0.000037042 -0.000002089 124.0957 AuxInfo=1/0/N:4,3,5,14,2,6,7,16,1,18/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:18C3C3C3C3C3C3C3HHHHHHC3HC3HO1/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s7;s3;s4;s7;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;