Gaussian 16 GINC-COMP-4-27 MICNIC Title Card Required ES64L-G16RevC.01 20-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 23 23 48 48 451 (5D, 7F) 6-311++G(2d,2p) 63 63 C1[X(C9H10O4)] C1[X(C9H10O4)] RPBE1PBE 6-311++G(2d,2p) FOpt # opt 6-311++g(2d,2p) geom=connectivity pbe1pbe 172.09390000000002 0 1 AuxInfo=1/0/N:8,20,2,6,7,1,3,5,4,9,11,10,19/E:(1,2)(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23C3C3C3C3C3C3C3CO1OOHHHHHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s1;;s7;s3s8;s4;s2;s6;s7;s8;s8;s8;s11;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/27068.1.all.q/Gau-36791.inp" -scrdir="/scratch/27068.1.all.q/" nprocshared=20 mem=80GB chk=syringaldehyde_3.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 7 8 8 8 8 11 19 20 20 20 2 6 7 3 12 4 10 5 11 6 19 13 9 14 10 15 16 17 18 20 21 22 23 1.4052 1.3517 1.4773 1.3414 1.0836 1.4152 1.4042 1.3644 1.4023 1.3663 1.4161 1.0812 1.2598 1.0829 1.4309 1.1096 1.1134 1.1094 1.0121 1.4287 1.1092 1.1111 1.1111 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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 9 10 10 10 15 15 16 3 4 5 19 19 19 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 10 11 19 20 20 20 20 20 20 6 7 7 3 12 12 4 10 10 5 11 11 6 19 19 5 13 13 9 14 14 15 16 17 16 17 17 8 18 20 21 22 23 22 23 23 119.4327 120.6868 119.8805 120.1348 120.5316 119.329 119.4376 118.5804 121.8866 120.0259 118.3012 121.6575 119.374 117.8428 122.7825 121.5456 117.7236 120.7288 121.0931 120.1668 118.7401 109.271 113.2414 108.7861 109.2568 108.4289 107.7419 115.671 115.4393 119.3778 108.7332 110.5601 110.5785 107.9405 107.9158 111.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 2 2 6 6 1 1 12 12 2 2 10 10 2 4 3 3 11 11 3 5 4 4 19 19 4 6 15 16 17 5 5 5 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 5 5 8 8 8 19 19 19 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 10 10 5 5 5 5 11 11 6 6 6 6 19 19 10 10 10 20 20 20 3 12 3 12 5 13 5 13 9 14 9 14 4 10 4 10 5 11 5 11 8 8 6 19 6 19 18 18 1 13 1 13 20 20 3 3 3 21 22 23 0.9926 -179.7933 -179.0479 0.1662 0.5708 -179.9416 -179.389 0.0986 -0.1034 179.9414 179.8559 -0.0993 -2.4764 -178.9935 178.3 1.783 2.4923 -176.1069 178.89 0.2908 -126.0169 57.5555 -0.964 179.3335 177.5871 -2.1155 -0.49 -179.0652 -0.5522 179.9754 179.135 -0.3374 179.6969 0.0051 -114.8893 7.142 126.9033 179.9139 -61.7537 61.6007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 477 A 451 A 666 477 788.3751669197 23 1.00e+00 60 F Berny optimization. local minimum Step number 20 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.01026 0.01111 0.01356 0.01425 0.01716 0.01983 0.02157 0.02272 0.02377 0.02414 0.02498 0.02627 0.02669 0.02887 0.07992 0.09915 0.10209 0.10599 0.10610 0.14017 0.15467 0.15804 0.15997 0.16012 0.16049 0.16218 0.16636 0.17016 0.18211 0.21414 0.21886 0.22780 0.23803 0.24835 0.25137 0.25596 0.26871 0.28750 0.30596 0.32479 0.32492 0.32595 0.32644 0.32771 0.32909 0.34055 0.35209 0.35831 0.35940 0.39166 0.41149 0.41495 0.43138 0.45291 0.46263 0.47690 0.49200 0.50553 0.52376 0.55684 0.60923 0.80408 -3.89971907e-08 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 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 2.63294 2.63189 2.77018 2.60634 2.04245 2.64880 2.56989 2.64138 2.53907 2.62376 2.55132 2.04472 2.28411 2.09807 2.67121 2.05405 2.06484 2.06482 1.82215 2.66272 2.05436 2.06749 2.06747 2.11236 2.09359 2.07724 2.07150 2.06972 2.14197 2.11012 2.19809 1.97498 2.09653 2.10098 2.08567 2.07614 2.01697 2.19007 2.09972 2.07691 2.10656 2.18327 1.99790 2.10202 1.85355 1.93747 1.93740 1.91177 1.91175 1.91102 2.04829 1.87080 2.04738 1.85023 1.94514 1.94512 1.90645 1.90650 1.90907 0.00003 -3.14154 3.14157 0.00000 -0.00001 3.14156 -3.14155 0.00001 0.00002 3.14148 3.14156 -0.00016 -0.00004 3.14159 3.14152 -0.00003 0.00003 -3.14158 -3.14159 -0.00002 0.00006 -3.14150 -0.00001 -3.14148 -3.14158 0.00014 0.00020 -3.14141 0.00000 -3.14156 3.14146 -0.00011 -3.14029 0.00144 -3.14142 -1.06471 1.06512 3.14030 -1.07040 1.06776 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00007 -0.00003 0.00007 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00005 -0.00001 0.00002 0.00003 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00001 -0.00006 0.00007 -0.00003 0.00006 -0.00002 0.00004 -0.00006 0.00002 -0.00003 0.00002 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00004 0.00002 0.00006 -0.00001 -0.00006 -0.00022 0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00003 -0.00000 -0.00006 -0.00003 -0.00007 0.00000 -0.00003 0.00004 0.00015 0.00001 0.00012 -0.00002 0.00011 0.00008 0.00008 0.00005 -0.00010 -0.00013 -0.00007 -0.00010 -0.00027 -0.00030 0.00000 -0.00003 0.00003 -0.00001 -0.00036 -0.00039 0.00008 0.00001 0.00012 0.00004 -0.00024 -0.00028 -0.00030 -0.00023 -0.00027 0.00022 0.00024 0.00021 0.00006 0.00000 -0.00002 -0.00002 -0.00001 0.00006 0.00005 -0.00004 -0.00009 0.00006 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00004 -0.00002 -0.00004 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00007 0.00005 -0.00000 -0.00002 0.00003 -0.00002 -0.00005 0.00007 0.00003 0.00002 -0.00005 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00003 0.00016 -0.00010 0.00002 -0.00006 -0.00001 -0.00000 0.00025 -0.00006 0.00009 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00004 0.00006 0.00002 0.00005 0.00001 -0.00001 -0.00005 -0.00014 0.00008 -0.00008 0.00014 -0.00005 -0.00006 -0.00001 -0.00002 0.00005 0.00009 0.00006 0.00010 0.00006 0.00005 -0.00000 -0.00003 -0.00004 -0.00006 0.00007 0.00011 -0.00004 -0.00000 -0.00002 0.00002 -0.00022 -0.00024 0.00006 0.00003 -0.00003 0.00023 0.00021 0.00026 0.00005 -0.00005 0.00001 -0.00004 0.00000 0.00008 -0.00002 -0.00008 -0.00002 0.00006 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00005 -0.00005 0.00000 -0.00001 -0.00008 0.00009 -0.00005 0.00001 0.00004 0.00007 -0.00004 -0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00011 -0.00005 0.00004 0.00000 -0.00003 -0.00007 0.00003 -0.00004 0.00008 0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 -0.00000 -0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00009 0.00004 0.00012 0.00006 0.00002 0.00008 0.00003 -0.00005 -0.00004 -0.00001 0.00000 -0.00021 -0.00025 -0.00000 -0.00006 -0.00001 -0.00007 -0.00029 -0.00028 0.00003 0.00000 0.00010 0.00007 -0.00046 -0.00052 -0.00024 -0.00020 -0.00030 0.00045 0.00045 0.00047 2.63299 2.63184 2.77019 2.60631 2.04245 2.64887 2.56987 2.64131 2.53905 2.62383 2.55135 2.04471 2.28410 2.09806 2.67120 2.05406 2.06483 2.06484 1.82212 2.66272 2.05435 2.06748 2.06747 2.11240 2.09354 2.07724 2.07149 2.06964 2.14206 2.11006 2.19810 1.97502 2.09661 2.10094 2.08564 2.07610 2.01700 2.19009 2.09971 2.07692 2.10656 2.18329 1.99788 2.10202 1.85366 1.93742 1.93744 1.91177 1.91173 1.91095 2.04832 1.87076 2.04746 1.85024 1.94515 1.94514 1.90644 1.90647 1.90907 -0.00000 -3.14158 3.14156 -0.00001 -0.00003 3.14157 3.14159 -0.00000 0.00003 3.14157 -3.14159 -0.00005 0.00002 -3.14158 -3.14158 -0.00000 -0.00002 3.14156 3.14158 -0.00002 -0.00015 3.14144 -0.00002 -3.14154 3.14159 0.00007 -0.00008 3.14149 0.00004 -3.14156 3.14155 -0.00004 -3.14075 0.00092 3.14153 -1.06491 1.06482 3.14075 -1.06995 1.06823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.000759 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.946676e-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 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 8 11 19 20 20 20 2 6 7 3 12 4 10 5 11 6 19 13 9 14 10 15 16 17 18 20 21 22 23 1.3933 1.3927 1.4659 1.3792 1.0808 1.4017 1.3599 1.3978 1.3436 1.3884 1.3501 1.082 1.2087 1.1102 1.4135 1.087 1.0927 1.0927 0.9642 1.4091 1.0871 1.0941 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 9 10 10 10 15 15 16 3 4 5 19 19 19 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 10 11 19 20 20 20 20 20 20 6 7 7 3 12 12 4 10 10 5 11 11 6 19 19 5 13 13 9 14 14 15 16 17 16 17 17 8 18 20 21 22 23 22 23 23 121.0292 119.954 119.0168 118.6882 118.5863 122.7256 120.9008 125.9414 113.1577 120.1224 120.3773 119.5003 118.9541 115.5641 125.4818 120.3053 118.9979 120.6968 125.0921 114.4711 120.4368 106.2005 111.0091 111.0047 109.5361 109.5353 109.4935 117.3584 107.1891 117.3063 106.0105 111.4485 111.447 109.2315 109.2343 109.3818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 2 2 6 6 1 1 12 12 2 2 10 10 2 4 3 3 11 11 3 5 4 4 19 19 4 6 15 16 17 5 5 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 5 5 8 8 8 19 19 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 10 10 5 5 5 5 11 11 6 6 6 6 19 19 10 10 10 20 20 3 12 3 12 5 13 5 13 9 14 9 14 4 10 4 10 5 11 5 11 8 8 6 19 6 19 18 18 1 13 1 13 20 20 3 3 3 21 22 0.0016 -179.9968 179.9986 0.0003 -0.0006 179.9979 180.0023 0.0008 0.0009 179.9935 -180.0019 -0.0094 -0.0022 -180.0001 -180.0039 -0.0019 0.0018 180.0005 180.0 -0.0014 0.0034 180.0053 -0.0008 -179.9936 180.0006 0.0078 0.0117 180.0103 0.0002 -179.9982 179.9922 -0.0062 -179.9252 0.0826 180.0101 -61.0032 61.0269 179.9257 -61.3296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10061003 10081000 10081000 10081000 10011000 10011000 10011000 10011000 10011000 10011000 10011000 10081000 10061003 10011000 10011000 10011000 172.09390000000002 AuxInfo=1/0/N:8,20,2,6,7,1,3,5,4,9,11,10,19/E:(1,2)(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23C3C3C3C3C3C3C3CO1OOHHHHHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s1;;s7;s3s8;s4;s2;s6;s7;s8;s8;s8;s11;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.405188 0.000000 2.380455 1.341415 0.000000 2.742971 2.380797 1.415201 0.000000 2.371976 2.757704 2.407638 1.364382 0.000000 1.351728 2.380859 2.742996 2.357316 1.366264 0.000000 1.477329 2.505180 3.732395 4.220171 3.719337 2.449366 0.000000 4.647464 3.455969 2.399993 3.020954 4.307027 4.959833 5.889741 0.000000 2.385758 2.848004 4.187949 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0.66742 0.67045 0.68787 0.69292 0.70183 0.70292 0.70852 0.71872 0.72171 0.73144 0.74703 0.75947 0.77496 0.77752 0.78347 0.79253 0.80138 0.80563 0.81454 0.82708 0.83304 0.84210 0.84216 0.85517 0.86293 0.86809 0.89301 0.89918 0.90675 0.91871 0.93937 0.94592 0.95846 0.97510 0.97984 1.00048 1.00737 1.01292 1.04066 1.04861 1.05303 1.05486 1.06415 1.06652 1.07051 1.08544 1.09985 1.11108 1.12189 1.12515 1.12528 1.13963 1.15487 1.15663 1.15869 1.17252 1.18198 1.18560 1.19354 1.19580 1.21411 1.22399 1.23259 1.24748 1.26362 1.26400 1.27643 1.29084 1.29281 1.30243 1.30951 1.31165 1.33176 1.33699 1.35613 1.36668 1.37079 1.39339 1.40527 1.42219 1.44016 1.44329 1.44796 1.45688 1.47172 1.47478 1.49347 1.49715 1.50664 1.52430 1.53969 1.54602 1.54711 1.60008 1.61209 1.62473 1.63022 1.63167 1.66809 1.69232 1.70988 1.73149 1.75585 1.77447 1.78121 1.80669 1.81736 1.84039 1.84109 1.88918 1.90105 1.94324 1.95229 1.97759 2.00064 2.00753 2.03851 2.06881 2.07604 2.11964 2.16998 2.22648 2.26150 2.35839 2.40019 2.41311 2.44791 2.45408 2.51115 2.52719 2.55035 2.59424 2.59807 2.62108 2.65482 2.66533 2.70610 2.74384 2.85655 2.88352 2.90237 2.90439 2.92279 2.92635 2.94269 2.95461 2.97097 2.99976 3.07302 3.08539 3.13481 3.16152 3.16404 3.16488 3.19224 3.19721 3.20143 3.24954 3.27331 3.27749 3.28969 3.30075 3.31338 3.31484 3.33222 3.33478 3.35611 3.35821 3.39981 3.40063 3.40460 3.41280 3.43773 3.44580 3.45744 3.49337 3.49520 3.51115 3.51834 3.54597 3.55614 3.56737 3.57508 3.59633 3.60820 3.61089 3.63666 3.64799 3.65559 3.66469 3.67206 3.68876 3.72426 3.74303 3.75040 3.75195 3.76590 3.77076 3.81497 3.82673 3.82701 3.84295 3.88342 3.89254 3.91032 3.95006 3.95444 3.95460 3.96573 3.98101 3.99254 4.02071 4.02580 4.02768 4.04084 4.09224 4.11541 4.12359 4.13898 4.14071 4.14690 4.15506 4.16328 4.20208 4.24519 4.28816 4.30519 4.32268 4.33880 4.36195 4.40486 4.44115 4.45626 4.50091 4.53670 4.62909 4.76872 4.79583 5.00018 5.03450 5.03515 5.06019 5.06485 5.08678 5.10250 5.10293 5.12896 5.12910 5.20329 5.31690 5.37527 5.52796 5.61531 5.75711 5.96470 6.02811 6.14318 6.29969 6.84138 6.91882 6.92441 6.93965 7.00543 7.04135 7.06041 7.07243 7.09844 7.11270 7.13718 7.20460 7.28492 7.32416 7.36777 7.47031 7.51863 7.54539 7.59569 7.61227 23.88446 24.08583 24.09435 24.11662 24.19642 24.20913 24.34555 24.34819 24.37613 50.13697 50.17710 50.22610 50.23531 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 C C O O O H H H H H H H O C H H H 0.659281 -0.366459 0.314834 0.127288 0.034373 -0.306505 0.241426 -0.046717 -0.410251 -0.522535 -0.455588 0.116062 0.048924 0.088601 0.121636 0.103315 0.103357 0.301325 -0.420052 -0.041264 0.127269 0.090838 0.090841 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8294 1.8678 0.0015 2.0437 -63.9388 -82.5471 -77.1776 19.3386 -0.0053 0.0012 10.6157 -7.9926 -2.6232 19.3386 -0.0053 0.0012 -15.3270 60.2838 -0.0001 -19.5303 24.1499 0.0241 0.7124 3.5346 -0.0034 -0.0039 -1583.2330 -1525.4481 -92.5048 108.0280 -0.0603 158.8839 0.0012 0.0024 -0.0048 -609.8825 -324.5849 -261.9508 0.0243 0.0029 -3.4005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -649.3124976 7.956E-9 1.29E-5 8.3311769,-6.3024947,-2.0286822,14.0598846,1.6656952,-0.5878839 C01 [X(C9H10O4)] -0.5112578 0.6158707 0.0762054 0.000014472 0.000027873 0.000008647 -0.000031614 -0.000008101 0.000000440 -0.000001893 -0.000009026 0.000003926 0.000034091 0.000019996 0.000000841 -0.000055275 0.000014038 0.000014695 0.000021672 -0.000031557 -0.000008978 -0.000002983 -0.000015794 -0.000017734 -0.000015541 0.000006850 0.000004128 0.000003363 0.000012755 0.000006601 0.000008995 -0.000008818 -0.000007467 0.000000838 -0.000009033 0.000002690 0.000008400 0.000000449 -0.000001145 -0.000003160 -0.000002287 0.000001107 -0.000004751 -0.000003117 0.000005265 -0.000001407 -0.000009852 -0.000002088 -0.000001381 0.000004219 0.000005640 0.000001362 -0.000003579 -0.000003689 0.000015737 0.000003756 -0.000002121 0.000010007 0.000006958 -0.000018793 -0.000001507 0.000000698 0.000010506 0.000002143 -0.000002179 0.000001096 -0.000000891 0.000000601 -0.000004638 -0.000000680 0.000005149 0.000001071 172.09390000000002 AuxInfo=1/0/N:8,20,2,6,7,1,3,5,4,9,11,10,19/E:(1,2)(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23C3C3C3C3C3C3C3CO1OOHHHHHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s1;;s7;s3s8;s4;s2;s6;s7;s8;s8;s8;s11;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;