Gaussian 16 GINC-COMP-4-27 MICNIC Title CardRequired ES64L-G16RevC.01 20-Jan-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:16,20,2,6,3,5,7,14,1,4,8/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:23C3C3C3C3C3C3C3O1HHHHHCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s7;s2;s5;s6;s7;s3;s4;s14;s14;s16;s16;s16;s14;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/27100.1.all.q/Gau-236542.inp" -scrdir="/scratch/27100.1.all.q/" nprocshared=20 mem=80GB chk=cuminaldehyde_6.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 14 14 14 16 16 16 20 20 20 2 6 7 3 9 4 13 5 14 6 10 11 8 12 15 16 20 17 18 19 21 22 23 1.4074 1.3547 1.4763 1.3432 1.0835 1.4128 1.0825 1.3557 1.5193 1.3497 1.0835 1.0835 1.2601 1.0827 1.1134 1.5335 1.5334 1.1111 1.111 1.1106 1.111 1.1111 1.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 8 4 4 4 15 15 16 14 14 14 17 17 18 14 14 14 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 6 7 7 3 9 9 4 13 13 5 14 14 6 10 10 5 11 11 8 12 12 15 16 20 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 119.2092 119.4121 121.3787 119.8554 120.6044 119.5403 119.9337 119.2669 120.7994 118.8475 120.8932 120.2592 121.1707 120.3175 118.5118 120.9834 120.4764 118.5402 121.2651 119.8981 118.8368 109.7206 111.1343 111.0751 106.8497 106.8602 111.0146 110.0259 109.9882 111.2182 108.1744 108.887 108.4758 110.0012 110.0081 111.2057 108.1712 108.5038 108.88 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 D51 D52 6 6 7 7 2 2 7 7 2 2 6 6 1 1 9 9 2 2 13 13 3 3 14 14 3 3 3 5 5 5 4 4 10 10 4 4 4 15 15 15 20 20 20 4 4 4 15 15 15 16 16 16 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 4 4 4 4 5 5 5 5 14 14 14 14 14 14 14 14 14 14 14 14 14 14 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 14 14 14 14 14 14 6 6 6 6 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 3 9 3 9 5 11 5 11 8 12 8 12 4 13 4 13 5 14 5 14 6 10 6 10 15 16 20 15 16 20 1 11 1 11 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 0.0299 -179.9934 -179.9483 0.0284 -0.0088 -179.9897 179.9689 -0.0121 179.8935 -0.0499 -0.0842 179.9724 -0.028 179.9604 179.995 -0.0165 0.0056 179.9283 -179.9826 -0.0599 0.0157 179.9728 -179.9074 0.0496 62.0738 -55.8755 180.0 -118.0046 124.0461 -0.0784 -0.014 179.9673 -179.9718 0.0095 55.571 174.6384 -65.1658 -64.1033 54.9641 175.1599 179.7298 -61.2028 58.993 -174.8684 -55.8079 64.9001 -55.2213 63.8392 -175.4528 60.9391 179.9996 -59.2924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 606 439 571.2868873702 23 1.00e+00 60 F Berny optimization. local minimum Step number 17 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00317 0.00376 0.01078 0.01803 0.01944 0.02086 0.02314 0.02465 0.02478 0.02647 0.02721 0.02746 0.04172 0.04909 0.05350 0.05408 0.05484 0.05547 0.05754 0.07471 0.14191 0.15042 0.15873 0.15972 0.15999 0.16003 0.16030 0.16051 0.16158 0.16215 0.16385 0.16621 0.18873 0.21616 0.21761 0.23001 0.23629 0.24849 0.25289 0.29266 0.29942 0.31794 0.32348 0.32476 0.32497 0.32540 0.32662 0.32976 0.33387 0.33957 0.35237 0.35574 0.35584 0.35724 0.35892 0.41790 0.42002 0.49468 0.51610 0.52701 0.57233 0.79321 -5.18609183e-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 A37 A38 A39 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 D50 D51 D52 2.62715 2.63695 2.78089 2.61963 2.05033 2.63074 2.04863 2.64488 2.85464 2.60755 2.04798 2.04662 2.28007 2.09804 2.06781 2.88823 2.88826 2.06165 2.06333 2.06396 2.06333 2.06166 2.06396 2.08358 2.08874 2.11087 2.09928 2.08553 2.09838 2.10919 2.09168 2.08231 2.06590 2.10438 2.11290 2.11337 2.08790 2.08192 2.09506 2.07030 2.11783 2.18060 1.99910 2.10349 1.86494 1.94781 1.94770 1.88025 1.88012 1.93886 1.94408 1.92738 1.94065 1.88902 1.88154 1.87886 1.92733 1.94403 1.94074 1.88904 1.87882 1.88157 -0.00003 3.14156 3.14157 -0.00003 -0.00002 3.14158 3.14157 -0.00002 3.14158 -0.00009 -0.00001 3.14151 0.00005 -3.14152 -3.14154 0.00008 -0.00002 -3.14142 3.14155 0.00015 -0.00002 3.14146 3.14137 -0.00032 0.00103 -2.05023 2.05207 -3.14036 1.09156 -1.08932 0.00004 -3.14156 -3.14144 0.00014 0.98479 3.08435 -1.11427 -1.05722 1.04234 3.12690 -3.11260 -1.01304 1.07152 -3.08369 -0.98416 1.11496 -1.04182 1.05770 -3.12635 1.01364 3.11316 -1.07089 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00004 0.00000 -0.00000 -0.00001 0.00004 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00005 0.00003 -0.00000 0.00005 -0.00009 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00011 0.00005 0.00013 -0.00005 -0.00005 -0.00012 -0.00013 -0.00082 -0.00086 -0.00085 -0.00074 -0.00078 -0.00077 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00006 -0.00006 -0.00006 -0.00019 -0.00015 -0.00020 -0.00023 -0.00019 -0.00024 -0.00020 -0.00016 -0.00021 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00005 -0.00001 -0.00002 0.00001 0.00005 0.00001 0.00001 0.00002 -0.00007 -0.00003 0.00001 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00018 0.00016 -0.00004 -0.00002 0.00006 0.00004 -0.00010 0.00006 -0.00003 0.00011 -0.00008 0.00007 -0.00018 0.00006 -0.00001 0.00008 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00006 -0.00003 0.00002 0.00002 -0.00001 -0.00004 -0.00003 0.00004 0.00003 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00006 0.00004 0.00005 -0.00004 -0.00003 -0.00005 -0.00004 0.00000 -0.00027 -0.00001 -0.00028 0.00004 0.00013 0.00031 0.00040 0.00001 0.00007 0.00019 -0.00027 -0.00021 -0.00009 -0.00004 -0.00003 -0.00013 -0.00012 -0.00016 -0.00019 -0.00021 -0.00014 -0.00018 -0.00020 -0.00023 -0.00026 -0.00028 -0.00011 -0.00014 -0.00008 0.00006 0.00003 0.00009 0.00009 0.00006 0.00012 0.00002 0.00000 0.00000 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00004 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00004 -0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00016 0.00013 -0.00005 -0.00003 0.00008 0.00004 -0.00010 0.00006 -0.00001 0.00006 -0.00004 0.00007 -0.00012 -0.00003 0.00000 0.00010 -0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00005 -0.00004 0.00005 0.00000 -0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00007 0.00002 0.00007 -0.00004 -0.00005 -0.00004 -0.00005 0.00004 -0.00016 0.00005 -0.00015 -0.00001 0.00008 0.00019 0.00028 -0.00081 -0.00079 -0.00066 -0.00101 -0.00099 -0.00086 -0.00002 -0.00000 -0.00011 -0.00009 -0.00015 -0.00018 -0.00020 -0.00017 -0.00020 -0.00022 -0.00029 -0.00032 -0.00034 -0.00030 -0.00029 -0.00028 -0.00016 -0.00016 -0.00015 -0.00011 -0.00010 -0.00009 2.62717 2.63695 2.78089 2.61966 2.05033 2.63075 2.04863 2.64487 2.85465 2.60757 2.04799 2.04663 2.28008 2.09800 2.06779 2.88820 2.88822 2.06165 2.06334 2.06396 2.06334 2.06165 2.06396 2.08358 2.08878 2.11083 2.09924 2.08556 2.09838 2.10919 2.09170 2.08230 2.06594 2.10422 2.11303 2.11332 2.08787 2.08200 2.09509 2.07019 2.11790 2.18058 1.99916 2.10345 1.86501 1.94769 1.94767 1.88026 1.88023 1.93885 1.94404 1.92740 1.94069 1.88901 1.88158 1.87882 1.92738 1.94403 1.94070 1.88902 1.87881 1.88160 -0.00002 3.14157 3.14158 -0.00002 0.00000 3.14159 3.14159 -0.00001 -3.14158 -0.00002 0.00001 3.14158 0.00001 -3.14157 -3.14158 0.00002 0.00002 -3.14158 -3.14159 0.00000 -0.00003 3.14155 3.14156 -0.00005 0.00021 -2.05102 2.05141 -3.14138 1.09057 -1.09018 0.00002 -3.14156 -3.14156 0.00005 0.98464 3.08417 -1.11448 -1.05739 1.04214 3.12668 -3.11289 -1.01336 1.07118 -3.08398 -0.98446 1.11468 -1.04198 1.05755 -3.12650 1.01354 3.11306 -1.07098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.001649 0.000568 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.592359e-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 14 14 14 16 16 16 20 20 20 2 6 7 3 9 4 13 5 14 6 10 11 8 12 15 16 20 17 18 19 21 22 23 1.3902 1.3954 1.4716 1.3862 1.085 1.3921 1.0841 1.3996 1.5106 1.3799 1.0837 1.083 1.2066 1.1102 1.0942 1.5284 1.5284 1.091 1.0919 1.0922 1.0919 1.091 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 8 4 4 4 15 15 16 14 14 14 17 17 18 14 14 14 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 6 7 7 3 9 9 4 13 13 5 14 14 6 10 10 5 11 11 8 12 12 15 16 20 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 119.3801 119.6761 120.9438 120.2797 119.4918 120.2285 120.8476 119.8446 119.3077 118.3675 120.5722 121.0603 121.087 119.6276 119.2854 120.038 118.6192 121.3428 124.9389 114.5399 120.5212 106.8532 111.6015 111.5949 107.7306 107.7231 111.0887 111.3879 110.4309 111.1913 108.2327 107.8041 107.6509 110.4279 111.3846 111.1965 108.2342 107.6485 107.8061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 D51 6 6 7 7 2 2 7 7 2 2 6 6 1 1 9 9 2 2 13 13 3 3 14 14 3 3 3 5 5 5 4 4 10 10 4 4 4 15 15 15 20 20 20 4 4 4 15 15 15 16 16 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 4 4 4 4 5 5 5 5 14 14 14 14 14 14 14 14 14 14 14 14 14 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 14 14 14 14 14 14 6 6 6 6 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 3 9 3 9 5 11 5 11 8 12 8 12 4 13 4 13 5 14 5 14 6 10 6 10 15 16 20 15 16 20 1 11 1 11 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 -0.0015 179.998 179.9989 -0.0016 -0.0011 179.9993 179.9985 -0.001 -180.0008 -0.0049 -0.0004 179.9954 0.0026 -179.996 -179.9968 0.0045 -0.0012 -179.99 -180.0025 0.0086 -0.0013 179.9927 179.9874 -0.0186 0.0589 -117.4698 117.575 -179.9296 62.5417 -62.4135 0.0025 -179.9979 -179.9915 0.0081 56.4243 176.7203 -63.8431 -60.5744 59.7217 179.1583 -178.3391 -58.043 61.3936 -176.6823 -56.3885 63.8827 -59.6919 60.6019 -179.1268 58.0774 178.3711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:16,20,2,6,3,5,7,14,1,4,8/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:23C3C3C3C3C3C3C3O1HHHHHCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s7;s2;s5;s6;s7;s3;s4;s14;s14;s16;s16;s16;s14;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.407392 0.000000 2.380570 1.343210 0.000000 2.748796 2.386200 1.412765 0.000000 2.353591 2.737222 2.383694 1.355699 0.000000 1.354654 2.382564 2.737186 2.356675 1.349738 0.000000 1.476348 2.490204 3.722022 4.225124 3.713081 2.469291 0.000000 2.387175 3.642148 4.764120 5.000389 4.186002 2.836822 1.260128 0.000000 2.169660 1.083505 2.100785 3.371118 3.820726 3.367189 2.707204 3.963152 0.000000 3.323029 3.820639 3.376329 2.120136 1.083531 2.095718 4.564715 4.818090 4.904126 0.000000 2.120833 3.374692 3.820595 3.325667 2.096001 1.083506 2.692794 2.544531 4.276641 2.384621 0.000000 2.223780 2.722375 4.061264 4.852943 4.574289 3.434423 1.082656 2.018936 2.488582 5.506324 3.767063 0.000000 3.362648 2.097064 1.082493 2.175732 3.369461 3.819673 4.586361 5.709971 2.406624 4.280574 4.903088 4.739003 0.000000 4.267992 3.779858 2.551146 1.519314 2.494410 3.746854 5.744340 6.489018 4.650678 2.694755 4.590409 6.353131 2.772447 0.000000 4.765534 4.130053 2.871314 2.165533 3.204552 4.373169 6.214451 7.020248 4.888286 3.440380 5.242212 6.743786 2.845953 1.113386 0.000000 5.034530 4.323603 3.065408 2.517973 3.589557 4.714248 6.463401 7.302507 5.014487 3.853493 5.599029 6.946160 2.912040 1.533538 2.140374 0.000000 4.930256 3.959202 2.728041 2.735994 3.985078 4.914143 6.288374 7.266074 4.443733 4.497982 5.902404 6.605944 2.232519 2.180164 2.501305 1.111051 0.000000 6.098915 5.372884 4.073767 3.478736 4.507829 5.713985 7.542886 8.367944 6.033834 4.608443 6.558944 8.028222 3.796150 2.179645 2.438857 1.111004 1.799667 0.000000 5.053756 4.519721 3.443195 2.830987 3.616201 4.657071 6.417306 7.165941 5.242927 3.796421 5.443093 6.947373 3.481720 2.195014 3.083119 1.110633 1.807435 1.802749 0.000000 5.015236 4.899008 3.847669 2.516990 2.766110 4.110362 6.443934 6.945902 5.883864 2.324470 4.662085 7.222566 4.259568 1.533428 2.140418 2.527788 3.492561 2.786866 2.787691 0.000000 6.082975 5.856340 4.703902 3.478275 3.869421 5.215838 7.526186 8.051932 6.789522 3.403291 5.761484 8.274168 4.928760 2.179708 2.440800 2.784872 3.799537 2.582004 3.148530 1.110993 0.000000 4.899510 4.980161 4.090541 2.736325 2.630642 3.877406 6.257299 6.642841 6.002159 2.010574 4.287007 7.099315 4.644372 2.179859 2.499275 3.492467 4.337071 3.799689 3.806934 1.111077 1.799642 0.000000 5.030024 5.082008 4.167809 2.827443 2.774367 4.024683 6.392959 6.788798 6.095041 2.173669 4.443540 7.226061 4.690402 2.194772 3.083199 2.789861 3.807317 3.155297 2.588730 1.110648 1.803070 1.807389 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:16,20,2,6,3,5,7,14,1,4,8/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:23C3C3C3C3C3C3C3O1HHHHHCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s7;s2;s5;s6;s7;s3;s4;s14;s14;s16;s16;s16;s14;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 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3.0096103 0.5531970 0.5194091 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 6 8 1 1 1 1 1 6 1 6 1 1 1 6 1 1 1 0.019794409 0.040898573 0.000233230 0.031545808 0.001567845 -0.000016695 -0.032468261 -0.011945471 -0.000395627 -0.029304263 0.027907342 -0.002130800 -0.012886512 -0.026434196 0.000316732 0.027080792 -0.026830905 0.000099949 0.033165926 -0.074736100 -0.000164513 -0.038945969 0.052986135 0.000097702 0.003118119 -0.000140211 -0.000116129 0.001832961 0.002856676 0.000248244 0.004380758 0.003232289 0.000034980 -0.000007752 0.012640576 0.000028322 -0.002534284 -0.001163289 -0.000490311 -0.004470218 -0.003717561 -0.001124590 0.008153721 -0.002135688 0.007478712 -0.004443858 0.005422125 0.002721474 -0.004445415 -0.012422849 0.003259844 0.011854472 0.001732236 0.002120672 -0.003145942 0.005340825 -0.010126027 -0.007380234 -0.002918390 -0.004050711 0.012395069 0.001017099 0.001872236 -0.008643852 0.002653492 0.010284155 -0.004645476 0.004189447 -0.010180849 0.074736100 0.017323970 9 -463.099540700 PT26137.600S 2024-01-20T18:30:05.000 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 C O H H H H H C H C H H H C H H H 0.539058 -0.674664 -0.509103 1.019655 -0.561229 -0.406850 0.329736 -0.408215 0.082818 0.080633 0.132318 0.118837 0.089567 0.443951 0.076349 -0.476364 0.071811 0.090207 0.074306 -0.384479 0.109134 0.079199 0.083324 -0.00000 -19.19896 -10.30775 -10.25107 -10.24534 -10.24300 -10.24013 -10.23944 -10.23774 -10.23699 -10.21822 -10.21821 -1.07872 -0.90894 -0.84818 -0.78856 -0.78321 -0.71743 -0.68183 -0.65102 -0.60719 -0.59356 -0.53961 -0.49841 -0.49302 -0.47098 -0.46062 -0.45031 -0.44407 -0.44206 -0.42516 -0.41958 -0.40931 -0.38194 -0.37447 -0.36319 -0.35386 -0.34845 -0.28309 -0.27309 -0.27306 -0.06523 -0.02262 -0.00655 0.00651 0.01279 0.01741 0.02612 0.02785 0.03615 0.03777 0.05120 0.05399 0.06259 0.06273 0.06673 0.07126 0.08788 0.09035 0.09536 0.10041 0.10323 0.10744 0.10860 0.11744 0.11812 0.12393 0.12747 0.14041 0.14294 0.14320 0.14535 0.14576 0.14899 0.15173 0.15522 0.16171 0.16434 0.16749 0.17186 0.17339 0.17714 0.19005 0.19305 0.19902 0.20172 0.20354 0.21064 0.21077 0.21518 0.22921 0.23403 0.24556 0.24597 0.24813 0.25266 0.26025 0.26201 0.27670 0.28018 0.28543 0.29019 0.29758 0.30197 0.30597 0.31031 0.31808 0.31876 0.33297 0.33683 0.34046 0.34404 0.36285 0.37997 0.38513 0.39463 0.41265 0.41561 0.42504 0.43831 0.44940 0.46486 0.47124 0.47433 0.49416 0.51061 0.52027 0.52277 0.53084 0.53431 0.54786 0.54853 0.55305 0.55552 0.56806 0.57333 0.57678 0.57879 0.58245 0.59506 0.59805 0.61200 0.61560 0.62824 0.63535 0.63606 0.63970 0.65790 0.66450 0.67381 0.67571 0.68149 0.68284 0.68951 0.69920 0.70421 0.71125 0.71699 0.71902 0.72560 0.72990 0.73549 0.76126 0.78186 0.78433 0.80391 0.80508 0.81234 0.81695 0.82624 0.83134 0.84058 0.84539 0.85258 0.87252 0.87973 0.89136 0.90799 0.93212 0.94915 0.95590 0.96510 0.98161 0.98686 0.99760 1.00832 1.01827 1.02863 1.03761 1.04819 1.05828 1.06478 1.08176 1.09844 1.10937 1.12190 1.13244 1.13601 1.14437 1.16011 1.16302 1.17295 1.18259 1.18636 1.21043 1.21982 1.22809 1.23438 1.23837 1.25375 1.27277 1.28193 1.30557 1.30702 1.31444 1.32310 1.33211 1.33844 1.34688 1.35483 1.36480 1.37925 1.38119 1.38848 1.39161 1.40959 1.42097 1.43075 1.43904 1.45055 1.45564 1.45718 1.47765 1.48706 1.50743 1.52383 1.55012 1.55870 1.55958 1.58070 1.58811 1.59698 1.62025 1.62729 1.64282 1.64614 1.68675 1.69151 1.69459 1.72286 1.75590 1.75857 1.77158 1.78455 1.78730 1.81749 1.84318 1.87013 1.88991 1.91882 1.95853 2.03997 2.05336 2.08624 2.12669 2.13567 2.30862 2.45398 2.63353 2.68686 2.69771 2.72387 2.74616 2.80860 2.80911 2.85348 2.85945 2.87628 2.88023 2.91342 2.93963 2.94325 2.96611 2.98062 3.03637 3.05336 3.06530 3.08821 3.09974 3.13842 3.16561 3.18733 3.20315 3.20755 3.22357 3.23130 3.25546 3.26784 3.27122 3.29850 3.31307 3.32525 3.33846 3.35170 3.35570 3.36947 3.38328 3.39743 3.39891 3.41276 3.44169 3.46645 3.47049 3.51007 3.51440 3.52528 3.53087 3.53252 3.55257 3.57079 3.57222 3.58112 3.59317 3.60844 3.61967 3.62135 3.62758 3.64027 3.65556 3.67109 3.68591 3.69870 3.69920 3.72037 3.72528 3.75887 3.76961 3.77675 3.78869 3.80773 3.82252 3.84887 3.85330 3.86290 3.89169 3.92354 3.92529 3.95235 3.95529 3.97483 3.98607 3.99164 3.99792 4.01397 4.01819 4.01931 4.02196 4.02274 4.04607 4.08568 4.09156 4.12610 4.12985 4.15891 4.16709 4.18986 4.19612 4.20433 4.20460 4.23286 4.24827 4.26988 4.29928 4.34044 4.35141 4.35748 4.41183 4.43272 4.45574 4.47252 4.52196 4.53243 4.66693 4.73890 4.75035 4.84678 4.93633 5.02041 5.07515 5.08758 5.09456 5.10282 5.11650 5.14819 5.18268 5.20772 5.22299 5.34029 5.38971 6.13555 6.83649 6.90996 7.05208 7.27472 7.31889 23.80358 23.99721 24.11159 24.11315 24.14224 24.16332 24.27083 24.28428 24.29332 24.37914 50.16724 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 O H H H H H C H C H H H C H H H 0.500095 -0.491334 -0.436607 0.832405 -0.376599 -0.434703 0.336014 -0.391443 0.090874 0.078994 0.132675 0.090351 0.086907 0.310554 0.096043 -0.487292 0.079504 0.100593 0.094938 -0.486984 0.100629 0.079494 0.094892 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7176 1.8102 -0.0017 4.1349 -76.1606 -62.1984 -68.6383 7.3336 -0.0060 -0.0055 -7.1615 6.8007 0.3608 7.3336 -0.0060 -0.0055 -67.9641 0.3442 0.0010 1.5241 32.7152 -0.0320 3.4519 -1.1167 0.0008 0.0043 -2626.2823 -373.3065 -248.4264 111.8120 -0.0847 -3.5862 -0.0578 0.0219 0.0142 -466.5591 -435.9552 -116.2262 0.0005 -0.0136 -7.2087 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -463.0995407 5.09E-9 1.216E-5 -6.7433366,5.0114087,1.7319279,2.976069,-2.0152771,-2.6475436 C01 [X(C10H12O1)] -1.5548464 0.3836251 -0.2858655 0.000009652 -0.000005934 0.000004825 0.000016290 0.000012113 -0.000002244 -0.000028283 0.000009020 -0.000004037 0.000019083 -0.000055989 0.000021363 -0.000004508 0.000008976 0.000011940 -0.000003355 0.000006643 0.000000817 -0.000010830 0.000010303 -0.000017025 0.000006889 -0.000002686 0.000004874 -0.000002202 0.000000574 -0.000002836 -0.000008628 -0.000004991 -0.000005239 0.000011570 0.000004966 -0.000000836 0.000003960 -0.000010267 0.000010101 -0.000003021 -0.000000496 -0.000000048 -0.000023696 0.000026812 -0.000035678 -0.000000042 -0.000000936 0.000009917 0.000020996 0.000000331 -0.000000106 -0.000000404 0.000000689 -0.000004647 -0.000001398 -0.000000853 0.000001986 -0.000002801 -0.000003934 -0.000000920 0.000006867 0.000006608 0.000006908 0.000001021 -0.000004709 -0.000002390 -0.000004837 0.000001001 0.000002084 -0.000002321 0.000002759 0.000001190 136.1064 AuxInfo=1/0/N:16,20,2,6,3,5,7,14,1,4,8/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:23C3C3C3C3C3C3C3O1HHHHHCHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s7;s2;s5;s6;s7;s3;s4;s14;s14;s16;s16;s16;s14;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;