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/27096.1.all.q/Gau-219230.inp" -scrdir="/scratch/27096.1.all.q/" nprocshared=20 mem=80GB chk=cuminaldehyde_2.chk # opt 6-311++g(2d,2p) geom=connectivity pbe1pbe 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-13/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-13/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 7 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 1.4097 1.3525 1.4759 1.3431 1.0832 1.4128 1.0824 1.3556 1.5192 1.3497 1.0835 1.0841 1.2598 1.0829 1.1135 1.5335 1.5334 1.111 1.111 1.1107 1.1109 1.1111 1.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 119.2101 120.9273 119.8626 119.7822 120.8761 119.3417 119.9502 119.2518 120.798 118.8522 120.8605 120.2872 121.1561 120.3232 118.5207 121.0493 120.1991 118.7516 121.0507 120.1273 118.822 109.7461 111.1081 111.0148 106.8906 106.8899 111.012 110.0203 109.9991 111.2037 108.193 108.8879 108.4662 110.021 110.0017 111.1883 108.1742 108.5086 108.8767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.005 -179.9997 179.9904 -0.0042 0.0071 -179.9476 -179.9884 0.0568 -0.1069 179.9774 179.8886 -0.0272 0.0141 179.9741 -179.9912 -0.0312 -0.0251 179.8205 -179.9845 -0.1388 0.0274 179.9802 -179.8192 0.1336 -62.0002 -180.0 55.9417 117.8433 -0.1565 -124.2148 -0.0189 179.9365 -179.9724 -0.0171 55.6056 174.6992 -65.1192 -64.11 54.9836 175.1652 179.6655 -61.2409 58.9407 -174.6828 -55.6103 65.0779 -55.0209 64.0517 -175.2601 61.2042 -179.7233 -59.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 606 439 571.2495714161 23 1.00e+00 60 F Berny optimization. local minimum Step number 19 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00299 0.00361 0.01084 0.01851 0.01933 0.02064 0.02311 0.02465 0.02474 0.02637 0.02733 0.02761 0.04202 0.04902 0.05403 0.05438 0.05473 0.05547 0.05756 0.07769 0.13619 0.15557 0.15768 0.15941 0.16000 0.16004 0.16017 0.16027 0.16167 0.16263 0.16371 0.17034 0.19060 0.21010 0.21836 0.22423 0.23028 0.24613 0.24694 0.29147 0.29786 0.32117 0.32395 0.32480 0.32511 0.32543 0.32688 0.33110 0.33805 0.34199 0.35343 0.35528 0.35612 0.35762 0.35931 0.41628 0.42415 0.49018 0.52166 0.52790 0.57247 0.78487 -3.38869103e-09 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 2.63255 2.63147 2.78125 2.61193 2.04660 2.63941 2.04902 2.63610 2.85514 2.61513 2.04764 2.05043 2.28005 2.09800 2.06763 2.88815 2.88817 2.06164 2.06334 2.06411 2.06335 2.06163 2.06411 2.08342 2.11091 2.08885 2.09246 2.07202 2.11870 2.11633 2.08907 2.07778 2.06583 2.10262 2.11473 2.10628 2.09223 2.08468 2.10206 2.08367 2.09746 2.18053 1.99950 2.10316 1.86457 1.94812 1.94800 1.88003 1.88006 1.93887 1.94401 1.92758 1.94046 1.88895 1.88174 1.87880 1.92762 1.94401 1.94039 1.88896 1.87884 1.88173 0.00002 -3.14158 -3.14158 0.00001 -0.00001 -3.14159 3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14157 -3.14159 -0.00002 -0.00002 -3.14151 -3.14159 0.00010 0.00003 -3.14156 3.14152 -0.00007 -0.00081 -2.05175 2.05009 3.14089 1.08995 -1.09139 -0.00002 3.14156 3.14158 -0.00003 0.98307 3.08263 -1.11608 -1.05853 1.04103 3.12551 -3.11370 -1.01414 1.07034 -3.08285 -0.98326 1.11582 -1.04131 1.05829 -3.12582 1.01385 3.11344 -1.07067 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00002 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00006 0.00003 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -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 0.00001 -0.00001 -0.00000 0.00001 -0.00006 -0.00000 -0.00006 -0.00001 0.00000 0.00006 0.00007 0.00068 0.00070 0.00071 0.00061 0.00063 0.00064 0.00000 0.00000 -0.00001 -0.00001 0.00013 0.00013 0.00015 0.00014 0.00015 0.00017 0.00013 0.00014 0.00016 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00003 -0.00002 -0.00003 -0.00000 0.00005 -0.00000 -0.00005 0.00001 0.00005 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 -0.00000 -0.00003 0.00000 0.00004 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00008 -0.00000 -0.00010 -0.00002 -0.00002 0.00007 0.00007 0.00070 0.00069 0.00073 0.00060 0.00060 0.00063 0.00001 0.00003 0.00001 0.00002 0.00014 0.00016 0.00017 0.00015 0.00016 0.00018 0.00013 0.00014 0.00016 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00003 0.00005 0.00004 0.00007 2.63258 2.63145 2.78123 2.61191 2.04660 2.63944 2.04902 2.63606 2.85514 2.61517 2.04764 2.05043 2.28005 2.09799 2.06762 2.88816 2.88816 2.06163 2.06334 2.06411 2.06334 2.06163 2.06411 2.08342 2.11091 2.08885 2.09246 2.07201 2.11872 2.11633 2.08909 2.07777 2.06583 2.10261 2.11474 2.10627 2.09223 2.08468 2.10206 2.08367 2.09745 2.18053 1.99951 2.10315 1.86458 1.94806 1.94803 1.88006 1.88007 1.93886 1.94402 1.92759 1.94043 1.88895 1.88173 1.87881 1.92761 1.94402 1.94041 1.88895 1.87882 1.88173 0.00001 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00001 0.00001 -3.14158 3.14159 -0.00000 -0.00011 -2.05106 2.05082 3.14149 1.09055 -1.09076 -0.00000 3.14159 3.14159 -0.00001 0.98321 3.08279 -1.11591 -1.05838 1.04119 3.12569 -3.11357 -1.01400 1.07050 -3.08287 -0.98328 1.11582 -1.04129 1.05830 -3.12579 1.01390 3.11349 -1.07060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001373 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.729805e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 7 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 1.3931 1.3925 1.4718 1.3822 1.083 1.3967 1.0843 1.395 1.5109 1.3839 1.0836 1.085 1.2066 1.1102 1.0941 1.5283 1.5284 1.091 1.0919 1.0923 1.0919 1.091 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 119.3712 120.9463 119.6825 119.8892 118.7181 121.3927 121.2566 119.6951 119.0483 118.3633 120.4714 121.1653 120.6807 119.8757 119.4436 120.439 119.3854 120.1756 124.935 114.5629 120.5021 106.8319 111.6191 111.612 107.7177 107.7195 111.0889 111.3835 110.4422 111.1802 108.2289 107.816 107.6471 110.4444 111.3838 111.1762 108.2292 107.6494 107.8149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0011 -179.9994 -179.9991 0.0003 -0.0005 180.0004 -180.0002 0.0006 0.0003 -179.9997 180.0 0.0001 -0.0003 179.9984 180.0003 -0.001 -0.0012 -179.9953 180.0001 0.006 0.0018 -179.9983 179.9959 -0.0042 -0.0466 -117.5565 117.4617 179.9595 62.4496 -62.5322 -0.001 179.9981 179.9991 -0.0018 56.3256 176.6215 -63.9465 -60.6493 59.6466 179.0786 -178.4019 -58.106 61.326 -176.6344 -56.3364 63.9317 -59.6624 60.6356 -179.0962 58.0891 178.3871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.409678 0.000000 2.381557 1.343062 0.000000 2.748586 2.386293 1.412789 0.000000 2.352403 2.737555 2.383684 1.355595 0.000000 1.352489 2.382706 2.736856 2.356348 1.349660 0.000000 1.475853 2.510748 3.735239 4.224242 3.699008 2.448498 0.000000 2.383946 2.853112 4.194212 5.004049 4.733775 3.592653 1.259786 0.000000 2.174323 1.083184 2.098295 3.369551 3.820738 3.368460 2.744750 2.577649 0.000000 3.321497 3.820960 3.376337 2.120091 1.083517 2.095732 4.544200 5.665684 4.904140 0.000000 2.116481 3.373947 3.820885 3.327427 2.098668 1.084084 2.654891 3.909621 4.276983 2.388473 0.000000 2.226001 3.483320 4.603376 4.848123 4.050807 2.703157 1.082878 2.018667 3.820366 4.702547 2.452042 0.000000 3.363892 2.096709 1.082416 2.175676 3.369345 3.819266 4.605712 4.852677 2.402762 4.280480 4.903301 5.549402 0.000000 4.267633 3.779454 2.550628 1.519170 2.494543 3.746695 5.743120 6.501566 4.647775 2.695240 4.593202 6.339697 2.771651 0.000000 4.763670 4.128407 2.870630 2.165837 3.204075 4.371468 6.214340 6.883861 4.883741 3.440330 5.242842 6.866176 2.845511 1.113522 0.000000 5.015450 4.899652 3.847831 2.517443 2.767356 4.111600 6.434524 7.380341 5.882523 2.326220 4.667258 6.814720 4.259156 1.533518 2.141000 0.000000 4.895769 4.978879 4.090050 2.735552 2.627868 3.874023 6.239521 7.254624 5.999755 2.006597 4.286503 6.516036 4.644597 2.180055 2.501928 1.111025 0.000000 6.082701 5.856298 4.703533 3.478408 3.870287 5.216600 7.517527 8.429755 6.787063 3.404824 5.766321 7.919326 4.927790 2.179740 2.439833 1.110968 1.799828 0.000000 5.035277 5.086077 4.169682 2.829810 2.780649 4.032087 6.386014 7.389586 6.097137 2.181821 4.456245 6.673940 4.690266 2.194830 3.083522 1.110655 1.807442 1.802628 0.000000 5.034175 4.321861 3.062715 2.515904 3.588982 4.713964 6.467583 7.083587 5.009623 3.853844 5.602091 7.151046 2.908396 1.533358 2.140852 2.527674 3.492383 2.787220 2.786951 0.000000 6.098595 5.371135 4.071406 3.477420 4.507831 5.714035 7.546564 8.165355 6.028531 4.609518 6.562646 8.217057 3.792643 2.179849 2.440237 2.787195 3.801517 2.585113 3.151135 1.110925 0.000000 4.929131 3.956083 2.724134 2.733377 3.983648 4.912664 6.298432 6.728450 4.437017 4.497533 5.903547 7.108159 2.227312 2.179739 2.501137 3.492343 4.336844 3.801188 3.805119 1.111108 1.799646 0.000000 5.052926 4.517291 3.439269 2.827411 3.614720 4.656546 6.418590 7.084787 5.237918 3.796186 5.446478 7.023190 3.476941 2.194537 3.083366 2.787446 3.805129 3.152421 2.585325 1.110710 1.803119 1.807428 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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3.2159826 0.5420675 0.5151794 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 0.026164398 -0.024266612 -0.000119536 0.030298675 -0.001520137 -0.000015445 -0.029050190 0.008572474 -0.000240007 -0.024952535 -0.027070610 -0.002851159 -0.021625146 0.025878675 0.000607395 0.024244209 0.026794495 0.000316397 0.020087779 -0.081089355 -0.000070276 -0.029102202 0.058158511 0.000098718 0.004888223 0.003266473 -0.000133103 0.001815423 -0.002606214 0.000256300 0.002860036 0.000011024 0.000054553 0.001411655 0.012707644 -0.000022981 -0.002324811 0.000683893 -0.000491276 -0.004750637 0.003607280 -0.000790050 0.007877716 0.003215296 0.007579141 -0.007789018 0.001742048 -0.004018853 -0.008279546 -0.003991433 0.010114942 0.012388197 0.000781433 0.001903376 -0.003844169 -0.004691655 -0.010224624 -0.003605838 -0.006169911 0.002708368 0.011951379 -0.000026165 0.002105475 -0.006232371 0.011682916 0.003432704 -0.002431225 -0.005670072 -0.010200061 0.081089355 0.016860837 9 -463.099451896 PT27969S 2024-01-20T17:16:38.000 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 0.397988 -0.246465 -0.439982 0.964909 -0.595339 -0.771499 0.409752 -0.403588 0.130259 0.072497 0.091224 0.121427 0.097628 0.463813 0.077002 -0.387541 0.077165 0.111467 0.083033 -0.490697 0.089532 0.072084 0.075329 -0.00000 -19.19897 -10.30779 -10.25109 -10.24539 -10.24303 -10.24011 -10.23941 -10.23799 -10.23678 -10.21853 -10.21853 -1.07873 -0.90896 -0.84819 -0.78981 -0.78186 -0.71771 -0.68408 -0.64569 -0.61475 -0.59060 -0.53106 -0.51621 -0.48264 -0.46608 -0.46476 -0.45062 -0.44423 -0.44296 -0.42520 -0.41989 -0.40968 -0.38200 -0.37437 -0.36335 -0.35391 -0.34859 -0.28345 -0.27313 -0.27270 -0.06567 -0.02204 -0.00659 0.00560 0.01369 0.01742 0.02615 0.02743 0.03459 0.03929 0.05246 0.05297 0.05875 0.06252 0.06920 0.07154 0.08664 0.09007 0.09427 0.09922 0.10603 0.10764 0.11057 0.11750 0.11809 0.12222 0.13019 0.13788 0.14202 0.14221 0.14461 0.14580 0.15013 0.15463 0.15750 0.16120 0.16143 0.16511 0.17346 0.17441 0.17450 0.18424 0.19452 0.19752 0.20192 0.20422 0.21079 0.21205 0.21796 0.22571 0.23574 0.24118 0.24691 0.25053 0.25502 0.26086 0.27026 0.27506 0.27972 0.28471 0.28586 0.29720 0.29947 0.30648 0.31116 0.31384 0.31745 0.33198 0.33745 0.33989 0.34771 0.36081 0.37935 0.38802 0.39231 0.41082 0.42002 0.42436 0.42822 0.44693 0.46054 0.47035 0.48587 0.49543 0.50579 0.51942 0.52686 0.53123 0.53765 0.54707 0.54854 0.55762 0.55868 0.56191 0.56906 0.57031 0.57973 0.58140 0.59497 0.61145 0.61684 0.61833 0.61974 0.62470 0.63738 0.64107 0.66006 0.66455 0.67351 0.67405 0.67912 0.69034 0.69636 0.70127 0.70488 0.71269 0.71430 0.71527 0.72689 0.74084 0.74398 0.76146 0.78055 0.78321 0.79275 0.80199 0.80722 0.81952 0.82640 0.83237 0.84045 0.84320 0.85788 0.86481 0.87286 0.89395 0.90913 0.93171 0.94939 0.95328 0.96732 0.97412 0.98590 0.99757 1.00847 1.01570 1.03612 1.03744 1.04313 1.04920 1.05947 1.08150 1.10664 1.10884 1.11640 1.11921 1.14434 1.15159 1.16434 1.17018 1.17782 1.18543 1.18745 1.21363 1.21932 1.22218 1.22345 1.24497 1.26432 1.27122 1.28409 1.29870 1.30590 1.31081 1.31130 1.33500 1.34215 1.34236 1.35269 1.36557 1.37263 1.37624 1.39396 1.39969 1.41513 1.42738 1.42820 1.43438 1.45066 1.45252 1.46276 1.48200 1.48888 1.50520 1.52234 1.54677 1.55429 1.55824 1.57682 1.58113 1.59377 1.61944 1.64056 1.64118 1.64863 1.67847 1.70378 1.70484 1.72210 1.73657 1.76016 1.77335 1.79009 1.79184 1.81806 1.83466 1.86298 1.88601 1.93112 1.95474 2.04010 2.05426 2.08871 2.12875 2.13241 2.30683 2.45509 2.63006 2.68358 2.69643 2.72956 2.75520 2.80864 2.80884 2.85635 2.86696 2.87101 2.88258 2.90136 2.93010 2.94078 2.98512 2.98822 3.03022 3.05092 3.05178 3.08386 3.12152 3.13581 3.14823 3.19029 3.20166 3.20838 3.21495 3.23553 3.26548 3.26701 3.29464 3.30113 3.30524 3.31471 3.32811 3.35593 3.36372 3.36815 3.37560 3.39420 3.39919 3.41354 3.45055 3.46681 3.46908 3.50900 3.51325 3.52120 3.53086 3.53539 3.56283 3.57171 3.57307 3.58092 3.58688 3.60978 3.61894 3.62092 3.62113 3.64347 3.65527 3.66749 3.69583 3.70064 3.70147 3.71964 3.72419 3.75267 3.77102 3.77675 3.78417 3.80690 3.82414 3.84720 3.85202 3.85350 3.88992 3.92350 3.93737 3.94749 3.95537 3.96432 3.99087 3.99223 4.00031 4.00221 4.01309 4.01511 4.02109 4.03478 4.04918 4.08613 4.09118 4.12397 4.12476 4.15723 4.17175 4.18941 4.19765 4.20395 4.21711 4.23184 4.24807 4.26904 4.29705 4.33963 4.34780 4.36243 4.41029 4.44000 4.45308 4.47363 4.51991 4.53031 4.66841 4.73475 4.75008 4.84756 4.93794 5.01564 5.07452 5.08996 5.09374 5.10299 5.11555 5.14804 5.18257 5.20987 5.22323 5.33996 5.39038 6.13488 6.83622 6.90847 7.05200 7.27233 7.31864 23.80318 23.99647 24.11130 24.11155 24.14241 24.16369 24.27492 24.28462 24.28944 24.38059 50.16809 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 0.329444 -0.041850 -0.319419 0.779689 -0.456011 -0.846078 0.504102 -0.383487 0.127789 0.073961 0.096036 0.092383 0.094226 0.273941 0.097591 -0.484840 0.078762 0.102269 0.092775 -0.485086 0.102224 0.078777 0.092802 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9748 1.1712 0.0007 4.1438 -78.6424 -60.7528 -68.6400 5.9534 0.0040 0.0059 -9.2973 8.5922 0.7051 5.9534 0.0040 0.0059 -81.8880 -0.5535 -0.0041 6.6564 19.5938 0.0098 3.7885 -1.7463 0.0034 0.0015 -2755.7601 -347.8510 -248.4181 95.9423 0.0599 -2.7088 0.0461 0.0089 -0.0120 -446.7615 -443.3848 -111.7076 0.0215 -0.0040 0.3436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -463.0994519 4.415E-9 8.053E-6 -5.0219309,3.6555759,1.366355,5.4012302,3.4510202,1.6477612 C01 [X(C10H12O1)] -1.4609076 0.5934387 0.4140337 0.000003752 0.000013777 0.000008810 -0.000017061 -0.000009653 -0.000005058 0.000018777 -0.000011399 -0.000009792 0.000002763 0.000025298 0.000017466 -0.000030562 -0.000014514 -0.000006970 0.000026307 -0.000008669 -0.000006763 -0.000000964 -0.000003278 -0.000002032 -0.000002944 0.000002868 0.000001907 0.000000990 0.000000777 -0.000000028 -0.000000436 0.000002902 0.000000940 0.000000378 -0.000000049 0.000000848 0.000000108 -0.000001953 -0.000001200 -0.000002227 0.000002192 0.000001721 -0.000004875 -0.000007928 -0.000005159 0.000002097 0.000002259 0.000003519 0.000000142 0.000002151 -0.000001484 -0.000002101 0.000001587 0.000002444 0.000001360 0.000001672 -0.000000039 0.000001514 -0.000001436 -0.000000821 0.000001654 0.000000435 0.000000861 0.000002341 0.000000598 0.000000208 -0.000001460 0.000001737 0.000000177 0.000000449 0.000000625 0.000000445 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:;;;;;;;;;;;;;;;;;;;;;;;