Gaussian 16 GINC-COMP-4-27 MICNIC Title CardRequired ES64L-G16RevC.01 20-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 24 24 44 44 444 (5D, 7F) 6-311++G(2d,2p) 66 66 C1[X(C10H12O2)] C1[X(C10H12O2)] RPBE1PBE 6-311++G(2d,2p) FOpt # opt 6-311++g(2d,2p) geom=connectivity pbe1pbe 152.1058 0 1 AuxInfo=1/0/N:22,7,20,17,6,5,2,1,4,3,9,8/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3COOHHHHHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s3s7;s4;s2;s5;s6;s7;s7;s7;s9;s1;s17;s17;s17;s20;s20;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/27087.1.all.q/Gau-164032.inp" -scrdir="/scratch/27087.1.all.q/" nprocshared=20 mem=80GB chk=eugenol_9.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 R24 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 9 17 17 17 20 20 22 22 2 6 17 3 10 4 8 5 9 6 11 12 8 13 14 15 16 18 19 20 21 22 23 24 1.4101 1.3577 1.5182 1.3589 1.0814 1.4079 1.4136 1.3529 1.3993 1.3469 1.0833 1.0818 1.4285 1.1112 1.1111 1.1092 1.0141 1.1123 1.1111 1.5086 1.0863 1.3362 1.0857 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 3 4 1 1 1 18 18 19 17 17 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 17 17 17 17 17 17 20 20 20 22 22 22 6 17 17 3 10 10 4 8 8 5 9 9 6 11 11 5 12 12 13 14 15 14 15 15 7 16 18 19 20 19 20 20 21 22 22 23 24 24 118.8662 117.8149 123.3145 120.4351 118.1542 121.4108 118.5306 123.9894 117.4799 120.0272 118.9673 121.0053 121.1053 120.0738 118.8208 121.0332 121.2294 117.737 110.5505 110.5669 108.7676 110.8773 108.001 107.9803 118.6868 113.8656 108.2817 108.5599 114.8207 107.1192 110.4937 107.2833 118.8744 122.0017 119.12 121.2293 119.9493 118.8212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 10 10 2 2 8 8 2 4 3 3 9 9 3 5 4 4 11 11 13 14 15 1 1 18 18 19 19 17 17 21 21 1 1 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 7 7 7 17 17 17 17 17 17 20 20 20 20 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 8 8 5 5 5 5 9 9 6 6 6 6 8 8 8 20 20 20 20 20 20 22 22 22 22 3 10 3 10 5 12 5 12 18 19 20 18 19 20 4 8 4 8 5 9 5 9 7 7 6 11 6 11 16 16 1 12 1 12 3 3 3 21 22 21 22 21 22 23 24 23 24 -0.4248 179.5874 -179.6913 0.3209 0.536 -179.2333 179.7597 -0.0097 61.3132 -54.6592 -174.6976 -117.9181 126.1095 6.0711 0.0174 179.9661 -179.9952 -0.0465 0.2902 -179.8908 -179.6619 0.1571 -1.1132 178.836 -0.1895 179.6915 179.9952 -0.1237 -180.0 -0.1828 -0.234 179.5432 179.8835 -0.3393 -61.1146 62.0578 -179.5362 64.7059 -116.0245 -172.4857 6.784 -56.0365 123.2331 0.4949 -179.6621 179.7628 -0.3942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 468 A 444 A 648 468 665.4914460156 24 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00400 0.01053 0.01495 0.01607 0.01612 0.01652 0.02052 0.02232 0.02306 0.02359 0.02382 0.02651 0.02701 0.02732 0.02913 0.02992 0.04790 0.06265 0.09888 0.10137 0.10606 0.13269 0.14592 0.15784 0.15975 0.15994 0.16000 0.16001 0.16040 0.16081 0.16330 0.17314 0.21110 0.21613 0.22367 0.23482 0.24362 0.24711 0.24787 0.26280 0.30428 0.31013 0.32177 0.32428 0.32477 0.32625 0.32822 0.33694 0.35233 0.35307 0.35387 0.35601 0.35798 0.36288 0.41353 0.41688 0.42794 0.45769 0.45981 0.47310 0.51535 0.53623 0.54379 0.56051 0.58017 -6.21956643e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.63799 2.61824 2.85639 2.62253 2.04475 2.65116 2.55609 2.61265 2.56680 2.62694 2.05146 2.04647 2.65874 2.06819 2.06820 2.05499 1.81180 2.06882 2.06885 2.82724 2.05461 2.50670 2.05030 2.04629 2.06876 2.09912 2.11515 2.12296 2.07403 2.08619 2.07987 2.18169 2.02162 2.08095 2.04901 2.15322 2.11363 2.07614 2.09342 2.10018 2.09387 2.08913 1.94675 1.94673 1.85102 1.90616 1.90599 1.90592 2.05132 1.89574 1.91998 1.89283 1.98267 1.85630 1.90438 1.90335 2.02197 2.17959 2.08160 2.11764 2.12171 2.04383 0.00654 -3.13600 -3.11624 0.02440 -0.00649 3.13058 3.11612 -0.03000 1.79633 -0.22723 -2.34642 -1.32595 2.93367 0.81449 -0.00248 -3.14064 3.14007 0.00190 -0.00167 -3.13900 3.13680 -0.00053 -0.00320 -3.14147 0.00168 -3.13739 3.13873 -0.00034 3.13847 0.00133 0.00249 -3.13459 3.14154 0.00446 -1.06665 1.07006 -3.13994 1.00766 -2.12685 -3.12652 0.02216 -1.10564 2.04304 0.00249 -3.13500 -3.13179 0.01390 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00001 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 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00004 0.00006 -0.00001 0.00000 -0.00004 -0.00003 -0.00052 -0.00051 -0.00052 -0.00049 -0.00048 -0.00049 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00006 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00007 -0.00006 0.00001 -0.00001 -0.00002 -0.00003 0.00008 0.00009 0.00009 0.00005 0.00003 0.00004 0.00002 0.00005 0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00005 0.00007 0.00001 -0.00000 -0.00005 -0.00006 -0.00001 -0.00001 -0.00000 0.00005 0.00005 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00014 -0.00013 -0.00000 0.00000 0.00001 0.00001 -0.00008 -0.00010 -0.00000 0.00001 -0.00000 0.00001 0.00009 0.00008 0.00008 0.00001 0.00005 0.00000 0.00005 0.00001 0.00006 0.00000 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -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 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00004 0.00009 0.00013 -0.00000 -0.00000 -0.00009 -0.00009 -0.00053 -0.00052 -0.00053 -0.00044 -0.00043 -0.00044 -0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00020 -0.00018 -0.00001 0.00002 -0.00000 0.00003 -0.00015 -0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00017 0.00018 0.00017 0.00006 0.00009 0.00005 0.00008 0.00005 0.00008 -0.00001 -0.00003 0.00002 -0.00000 2.63799 2.61824 2.85640 2.62253 2.04476 2.65116 2.55609 2.61264 2.56681 2.62694 2.05147 2.04647 2.65873 2.06819 2.06820 2.05499 1.81180 2.06882 2.06885 2.82723 2.05461 2.50670 2.05030 2.04629 2.06875 2.09911 2.11516 2.12297 2.07403 2.08619 2.07987 2.18169 2.02162 2.08095 2.04901 2.15322 2.11363 2.07613 2.09342 2.10018 2.09388 2.08912 1.94676 1.94673 1.85102 1.90616 1.90599 1.90592 2.05133 1.89574 1.91997 1.89283 1.98268 1.85630 1.90439 1.90336 2.02198 2.17959 2.08159 2.11766 2.12171 2.04381 0.00655 -3.13595 -3.11615 0.02453 -0.00649 3.13058 3.11603 -0.03009 1.79580 -0.22775 -2.34695 -1.32639 2.93324 0.81405 -0.00249 -3.14063 3.14002 0.00188 -0.00166 -3.13899 3.13679 -0.00054 -0.00340 3.14154 0.00167 -3.13738 3.13873 -0.00031 3.13832 0.00117 0.00249 -3.13459 3.14151 0.00443 -1.06648 1.07024 -3.13976 1.00772 -2.12676 -3.12647 0.02224 -1.10559 2.04312 0.00248 -3.13503 -3.13177 0.01390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001529 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.669132e-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 R24 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 9 17 17 17 20 20 22 22 2 6 17 3 10 4 8 5 9 6 11 12 8 13 14 15 16 18 19 20 21 22 23 24 1.396 1.3855 1.5115 1.3878 1.082 1.4029 1.3526 1.3826 1.3583 1.3901 1.0856 1.0829 1.4069 1.0944 1.0944 1.0875 0.9588 1.0948 1.0948 1.4961 1.0873 1.3265 1.085 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 3 4 1 1 1 18 18 19 17 17 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 17 17 17 17 17 17 20 20 20 22 22 22 6 17 17 3 10 10 4 8 8 5 9 9 6 11 11 5 12 12 13 14 15 14 15 15 7 16 18 19 20 19 20 20 21 22 22 23 24 24 118.5311 120.2708 121.1891 121.6369 118.8332 119.5299 119.1681 125.0015 115.8302 119.2296 117.3996 123.3703 121.1018 118.9538 119.9442 120.3314 119.9698 119.6983 111.5407 111.5393 106.0556 109.2148 109.2052 109.2012 117.5322 108.6179 110.0069 108.4511 113.5989 106.3582 109.1131 109.0538 115.8506 124.881 119.2671 121.3319 121.5649 117.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 10 10 2 2 8 8 2 4 3 3 9 9 3 5 4 4 11 11 13 14 15 1 1 18 18 19 19 17 17 21 1 1 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 7 7 7 17 17 17 17 17 17 20 20 20 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 8 8 5 5 5 5 9 9 6 6 6 6 8 8 8 20 20 20 20 20 20 22 22 22 3 10 3 10 5 12 5 12 18 19 20 18 19 20 4 8 4 8 5 9 5 9 7 7 6 11 6 11 16 16 1 12 1 12 3 3 3 21 22 21 22 21 22 23 24 23 0.375 -179.6794 -178.5476 1.3981 -0.3717 179.3689 178.5405 -1.7189 102.9221 -13.0194 -134.4398 -75.9713 168.0871 46.6667 -0.1419 -179.9456 179.9128 0.1091 -0.0959 -179.8515 179.7255 -0.0301 -0.1834 180.0071 0.096 -179.7595 179.8362 -0.0193 179.8209 0.0763 0.1427 -179.5986 179.9967 0.2554 -61.1145 61.31 -179.905 57.7345 -121.8595 -179.1363 1.2697 -63.3487 117.0574 0.1426 -179.6225 -179.4386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10061003 10081000 10081000 10011000 10011000 10011000 10011000 10011000 10011000 10011000 10061003 10011000 10011000 10061002 10011000 10061002 10011000 10011000 152.1058 AuxInfo=1/0/N:22,7,20,17,6,5,2,1,4,3,9,8/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3COOHHHHHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s3s7;s4;s2;s5;s6;s7;s7;s7;s9;s1;s17;s17;s17;s20;s20;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C O O H H H H H H H C H H C H C H H 1.432227 0.536994 -0.325338 -0.143806 -0.128910 -1.119168 -0.034473 -0.419517 -0.429548 0.102837 0.072100 0.070352 0.083960 0.081758 0.112638 0.253030 -0.533107 0.082124 0.072612 0.424748 0.131091 -0.476366 0.072622 0.081141 -0.00000 -19.23750 -19.23427 -10.28191 -10.28122 -10.27119 -10.22897 -10.22677 -10.22619 -10.22362 -10.22140 -10.21580 -10.21212 -1.11144 -1.08907 -0.88597 -0.82768 -0.78226 -0.77352 -0.72643 -0.69877 -0.64370 -0.61148 -0.57524 -0.56718 -0.53313 -0.51922 -0.49025 -0.48121 -0.47206 -0.45441 -0.44801 -0.43565 -0.42815 -0.41936 -0.38550 -0.38401 -0.36855 -0.36052 -0.35609 -0.34413 -0.33023 -0.27619 -0.25322 -0.21776 -0.00729 -0.00189 0.00142 0.00716 0.01229 0.01389 0.02566 0.02876 0.03004 0.03951 0.04115 0.05138 0.05947 0.06644 0.06939 0.07750 0.08087 0.08763 0.09785 0.09901 0.10274 0.10748 0.11384 0.11706 0.12322 0.12668 0.12941 0.13828 0.13884 0.14168 0.14342 0.14547 0.14770 0.15511 0.15860 0.16073 0.16604 0.16744 0.17007 0.17481 0.17979 0.18075 0.18533 0.19130 0.19300 0.20312 0.20440 0.21302 0.22446 0.22867 0.23185 0.23895 0.24690 0.25026 0.25647 0.25813 0.26419 0.26818 0.28163 0.28628 0.28756 0.28883 0.29590 0.29910 0.30252 0.30946 0.31590 0.32580 0.32986 0.33650 0.34422 0.35172 0.35376 0.36471 0.37219 0.37414 0.38441 0.39779 0.39922 0.41440 0.41657 0.42341 0.44722 0.44963 0.46618 0.48119 0.48977 0.51006 0.51541 0.51594 0.53741 0.54343 0.54640 0.55192 0.55654 0.56119 0.57558 0.57839 0.57969 0.59188 0.59608 0.59855 0.60319 0.60637 0.61298 0.61774 0.62444 0.63588 0.64019 0.64927 0.65094 0.66841 0.67221 0.67519 0.68236 0.68813 0.69173 0.69822 0.70472 0.70916 0.72255 0.72568 0.73163 0.73485 0.74581 0.75421 0.76000 0.77083 0.77985 0.78952 0.80265 0.81075 0.81714 0.82223 0.82881 0.83615 0.84614 0.85686 0.86301 0.87087 0.88527 0.89020 0.90408 0.91161 0.93471 0.93723 0.96066 0.96413 0.97524 0.97789 0.98982 0.99373 1.00496 1.01631 1.03818 1.04346 1.04753 1.06586 1.07503 1.08107 1.08447 1.11141 1.12730 1.13561 1.14494 1.15555 1.15781 1.16715 1.17371 1.18444 1.19616 1.21157 1.21917 1.22265 1.23339 1.24317 1.24811 1.26593 1.27258 1.28965 1.29727 1.30095 1.31396 1.31983 1.33309 1.34592 1.35121 1.35728 1.36422 1.38368 1.40190 1.40722 1.42712 1.42781 1.44316 1.45878 1.46271 1.46731 1.48629 1.48897 1.49408 1.50359 1.51002 1.51877 1.52551 1.54084 1.55235 1.56281 1.57566 1.57907 1.59158 1.63025 1.63564 1.64958 1.66053 1.68342 1.70269 1.71450 1.71767 1.74020 1.77551 1.80112 1.83744 1.85085 1.88585 1.88807 1.93294 1.94547 1.96407 1.99627 2.03325 2.05004 2.11017 2.16885 2.17750 2.27165 2.38081 2.43231 2.46713 2.53674 2.55005 2.61269 2.66188 2.69355 2.73407 2.77040 2.82000 2.82584 2.86578 2.88469 2.89306 2.90634 2.92139 2.93089 2.93706 2.95077 2.97780 3.00341 3.03126 3.04163 3.07606 3.10649 3.15992 3.17252 3.19597 3.19901 3.20494 3.21548 3.23034 3.24069 3.25986 3.27170 3.28351 3.28861 3.31848 3.32461 3.33610 3.37007 3.37737 3.38738 3.39310 3.39506 3.40820 3.41404 3.42241 3.44617 3.45974 3.46372 3.48517 3.50181 3.51852 3.53607 3.54273 3.55053 3.57980 3.58484 3.60592 3.61357 3.62132 3.63593 3.64383 3.64657 3.66563 3.68010 3.68987 3.70888 3.71903 3.72347 3.74076 3.74693 3.76782 3.78113 3.78580 3.81466 3.82036 3.83902 3.86473 3.87622 3.89183 3.90102 3.91292 3.95596 3.95878 3.96738 3.97972 3.99044 4.00813 4.01324 4.02409 4.02995 4.04240 4.05104 4.06261 4.07418 4.07766 4.09845 4.13188 4.14436 4.15208 4.16322 4.19367 4.19820 4.20858 4.23697 4.25946 4.27466 4.28473 4.29526 4.32145 4.35743 4.40457 4.42175 4.45621 4.46433 4.50356 4.58692 4.63850 4.74713 4.81286 4.91950 4.97334 5.03032 5.04286 5.08163 5.10788 5.12053 5.13335 5.16339 5.20324 5.21486 5.26085 5.35623 5.54154 5.77810 6.01042 6.27501 6.93561 6.96914 7.05375 7.10129 7.13851 7.21266 7.34370 7.53841 7.55910 7.61362 23.82397 23.91535 24.08242 24.10628 24.17295 24.20202 24.29212 24.31084 24.34136 24.41045 50.16667 50.23878 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 24 C C C C C C C O O H H H H H H H C H H C H C H H 1.070232 -0.144027 -0.216923 0.004807 -0.125534 -0.613906 -0.050572 -0.410485 -0.410179 0.094717 0.073974 0.098505 0.087731 0.086525 0.125860 0.244630 0.049026 0.071671 0.066032 0.094569 0.113725 -0.457437 0.063948 0.083110 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5197 -0.3049 0.1076 0.6121 -74.8542 -58.3820 -73.2960 -2.5426 -0.4679 -0.1967 -6.0101 10.4621 -4.4519 -2.5426 -0.4679 -0.1967 10.5974 23.1945 -2.3001 42.1481 0.2633 1.9712 2.4811 -2.6508 -1.1971 0.7922 -2602.2353 -682.8118 -128.6776 -91.1281 -5.3148 44.7261 -3.0255 -1.6112 -1.6049 -514.3502 -437.0702 -165.5463 -5.1277 -6.6163 0.9047 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -538.231146 4.581E-9 1.91E-6 -4.409493,7.6413479,-3.2318549,-2.0814385,-0.5019584,0.8390694 C01 [X(C10H12O2)] -0.2012532 -0.1272556 0.0359773 0.000001110 -0.000002260 -0.000004535 -0.000001923 0.000000738 0.000001345 0.000000827 0.000003271 0.000003000 -0.000006678 -0.000002085 -0.000000452 0.000000194 -0.000003839 0.000002795 0.000001825 0.000002734 0.000001559 -0.000000289 0.000000122 0.000002380 0.000000445 -0.000000602 -0.000005916 0.000004904 0.000003260 0.000002323 -0.000000297 -0.000000149 -0.000002201 0.000000336 0.000000635 -0.000000067 0.000000049 0.000000166 -0.000000632 -0.000000178 -0.000000273 -0.000001506 0.000000610 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