Gaussian 16 GINC-C1-16 SVERRLO Title Card Required ES64L-G16RevC.01 30-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 17 17 30 30 575 (5D, 7F) Aug-CC-pVTZ 45 45 C1[X(C6H9O2)] C1[X(C6H9O2)] UB3LYP Aug-CC-pVTZ FTS #p opt=(calcfc,ts,noeigentest) freq=noraman ub3lyp/aug-cc-pvtz pop=none 104.06299999999999 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;7;8;9;10;11;13;14;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.2938,-.6285,-.0246;-1.0725,-1.3012,.0091;.1809,-.5563,.0806;.1022,.9004,.0282;-1.1276,1.5253,-.0122;-2.3182,.7671,-.0628;-3.2218,-1.202,-.0395;-.9987,-2.3909,.0505;1.0413,1.459,.0559;-1.1786,2.6155,-.026;-3.2785,1.2856,-.1107;1.3144,-1.242,-.1525;2.1111,-.6474,-.0834;-.167,-.615,1.2391;3.3164,.5108,.0081;3.9515,.473,.7422;3.868,.6306,-.7829; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/jobs/11270874/Gau-2728232.inp" -scrdir="/cluster/work/jobs/11270874/" LindaWorkers=c1-16-ib NProcShared=20 mem=36GB chk=phenol-io-H+_H2O_2_ts.chk #p opt=(calcfc,ts,noeigentest) freq=noraman ub3lyp/aug-cc-pvtz pop=non 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,71=2,74=-5,116=2,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=16,6=1,7=10,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 1 1 1 1 1 16 1 1 16 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 3 4 4 5 5 6 12 13 15 15 2 6 7 3 8 4 12 14 5 9 6 10 11 13 15 16 17 1.3948 1.3964 1.091 1.4597 1.093 1.4597 1.3451 1.211 1.3801 1.093 1.4125 1.0914 1.0924 0.9965 1.6741 0.9715 0.9718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 2 4 4 12 3 3 5 4 4 6 1 1 5 3 13 13 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 12 15 15 15 6 7 7 3 8 8 4 12 14 12 14 14 5 9 9 6 10 10 5 11 11 13 16 17 17 119.8638 119.4527 120.6738 120.4641 122.7399 116.6753 117.4613 117.064 77.0211 123.2193 93.8568 112.5328 120.0657 117.5675 122.3359 120.6035 119.6317 119.7526 121.3891 119.4009 119.1963 110.9543 119.0178 116.7078 104.4075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 12 12 13 13 15 15 4 4 -1 -2 172.9457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2846 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 6 6 7 7 2 2 7 7 1 1 1 8 8 8 2 2 12 12 14 14 2 4 14 3 3 9 9 4 4 10 10 3 3 13 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 15 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 5 5 5 5 6 6 6 6 15 15 16 3 8 3 8 5 11 5 11 4 12 14 4 12 14 5 9 5 9 5 9 13 13 13 6 10 6 10 1 11 1 11 16 17 17 3.4504 179.3216 -177.6775 -1.8063 -2.6616 178.6962 178.4802 -0.1619 -3.8279 -167.3382 83.7655 -179.9418 16.5479 -92.3483 3.4951 -178.4794 165.9091 -16.0654 -73.8752 104.1503 179.8286 17.3499 -93.6729 -2.8045 178.47 179.2671 0.5416 2.3564 -178.9987 -178.9196 -0.2747 110.846 -119.9447 132.3108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 665 A 575 A 819 665 358.1662229335 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 575 RedAO= T EigKep= 1.18D-06 NBF= 575 NBsUse= 575 1.00D-06 EigRej= -1.00D+00 NBFU= 575 Berny optimization. saddle point Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02075 0.00237 0.00592 0.00673 0.01303 0.01494 0.01608 0.01728 0.01990 0.02149 0.02189 0.02414 0.02576 0.02636 0.02893 0.02940 0.03452 0.05302 0.10370 0.10543 0.10985 0.11323 0.12367 0.12450 0.16684 0.17226 0.19013 0.19287 0.20063 0.22207 0.27975 0.30617 0.33802 0.33949 0.33976 0.34044 0.34160 0.37269 0.40373 0.41786 0.43160 0.48276 0.49815 0.50013 0.50266 8.163633831e-11 -2.76310558e-08 Linear search 1 2 0.00025754 0.00000013 0.00000013 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.62427 2.61929 2.04144 2.74368 2.04474 2.74110 2.54172 2.27891 2.58923 2.04445 2.65804 2.04247 2.04386 1.87013 3.20357 1.82231 1.82265 2.09155 2.08434 2.10717 2.09981 2.14310 2.03823 2.05364 2.04044 1.30983 2.14922 1.67977 1.95377 2.09304 2.06266 2.12715 2.10630 2.08880 2.08786 2.11938 2.08426 2.07938 1.97058 2.09134 2.04840 1.84564 3.11337 3.17596 0.05950 3.13028 -3.09920 -0.02842 -0.04148 3.11964 3.11745 -0.00461 -0.07001 -2.92170 1.48788 3.13825 0.28656 -1.58704 0.06384 -3.10485 2.89610 -0.27260 -1.26901 1.84548 -3.10104 0.34773 -1.63793 -0.04751 3.11746 3.12221 0.00400 0.03577 -3.12529 -3.12919 -0.00707 1.89120 -2.10569 2.36333 -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 0.00001 0.00002 -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 0.00003 -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 -0.00000 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 0.00000 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 -0.00000 0.00002 -0.00000 -0.00000 0.00003 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00004 0.00003 0.00002 0.00009 -0.00005 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00006 -0.00035 -0.00031 -0.00003 -0.00015 0.00000 0.00003 -0.00005 0.00004 -0.00004 0.00004 0.00002 0.00003 0.00001 -0.00010 -0.00001 0.00002 -0.00003 0.00006 0.00009 0.00010 0.00013 0.00000 0.00003 0.00002 0.00005 -0.00022 -0.00013 -0.00023 -0.00004 -0.00001 -0.00007 -0.00004 -0.00003 -0.00001 -0.00006 -0.00004 0.00135 0.00055 -0.00085 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00003 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00004 0.00003 0.00002 0.00009 -0.00005 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00006 -0.00035 -0.00031 -0.00003 -0.00015 0.00000 0.00003 -0.00005 0.00004 -0.00004 0.00004 0.00002 0.00003 0.00001 -0.00010 -0.00001 0.00002 -0.00003 0.00006 0.00009 0.00010 0.00013 0.00000 0.00003 0.00002 0.00005 -0.00022 -0.00013 -0.00023 -0.00004 -0.00001 -0.00007 -0.00004 -0.00003 -0.00001 -0.00006 -0.00004 0.00135 0.00055 -0.00085 2.62426 2.61929 2.04144 2.74370 2.04474 2.74109 2.54174 2.27886 2.58923 2.04444 2.65805 2.04247 2.04386 1.87010 3.20401 1.82232 1.82265 2.09154 2.08434 2.10717 2.09981 2.14310 2.03823 2.05363 2.04040 1.30985 2.14924 1.67986 1.95372 2.09304 2.06267 2.12715 2.10630 2.08880 2.08785 2.11938 2.08426 2.07938 1.97064 2.09099 2.04809 1.84561 3.11322 3.17596 0.05953 3.13023 -3.09916 -0.02846 -0.04144 3.11966 3.11748 -0.00461 -0.07011 -2.92172 1.48791 3.13823 0.28662 -1.58694 0.06395 -3.10473 2.89610 -0.27257 -1.26898 1.84553 -3.10127 0.34759 -1.63816 -0.04755 3.11745 3.12215 0.00396 0.03574 -3.12530 -3.12925 -0.00711 1.89255 -2.10514 2.36249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.001055 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.377473e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 3 4 4 5 5 6 12 13 15 15 2 6 7 3 8 4 12 14 5 9 6 10 11 13 15 16 17 1.3887 1.3861 1.0803 1.4519 1.082 1.4505 1.345 1.2059 1.3702 1.0819 1.4066 1.0808 1.0816 0.9896 1.6953 0.9643 0.9645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 2 4 4 12 3 3 5 4 4 6 1 1 5 3 13 13 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 12 15 15 15 6 7 7 3 8 8 4 12 14 12 14 14 5 9 9 6 10 10 5 11 11 13 16 17 17 119.8368 119.4239 120.7319 120.3103 122.7908 116.7821 117.6646 116.9087 75.0476 123.1412 96.2438 111.9425 119.9224 118.1818 121.8769 120.6821 119.6792 119.6253 121.4314 119.4194 119.1398 112.9061 119.8249 117.3644 105.7473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 12 13 15 4 -1 178.3832 -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 6 6 7 7 2 2 7 7 1 1 1 8 8 8 2 2 12 12 14 14 2 4 14 3 3 9 9 4 4 10 10 3 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 5 5 5 5 6 6 6 6 15 15 3 8 3 8 5 11 5 11 4 12 14 4 12 14 5 9 5 9 5 9 13 13 13 6 10 6 10 1 11 1 11 16 17 3.4092 179.352 -177.5712 -1.6283 -2.3765 178.7422 178.6169 -0.2644 -4.0115 -167.4014 85.2495 179.8086 16.4188 -90.9304 3.658 -177.8949 165.9341 -15.6188 -72.7089 105.7382 -177.6765 19.9232 -93.8467 -2.7223 178.6173 178.8896 0.2292 2.0497 -179.066 -179.2892 -0.4049 108.3575 -120.6473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;7;8;9;10;11;13;14;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.2938,-.6285,-.0246;-1.0725,-1.3012,.0091;.1809,-.5563,.0806;.1022,.9004,.0282;-1.1275,1.5253,-.0122;-2.3182,.7671,-.0627;-3.2218,-1.202,-.0395;-.9987,-2.3909,.0505;1.0413,1.459,.0559;-1.1786,2.6155,-.026;-3.2785,1.2856,-.1107;1.3144,-1.242,-.1525;2.1111,-.6474,-.0834;-.167,-.615,1.2391;3.3164,.5108,.0081;3.9515,.473,.7422;3.868,.6306,-.7829; 0.000000 1.394760 0.000000 2.478044 1.459745 0.000000 2.842792 2.495394 1.459743 0.000000 2.449399 2.827125 2.460482 1.380066 0.000000 1.396368 2.415527 2.831526 2.425797 1.412489 0.000000 1.090958 2.152190 3.465523 3.933658 3.438741 2.166641 0.000000 2.188410 1.093050 2.181337 3.470620 3.918901 3.424493 2.522696 0.000000 3.935354 3.476826 2.191383 1.092968 2.170889 3.432008 5.026278 4.356972 0.000000 3.430349 3.918250 3.452550 2.141319 1.091430 2.171735 4.329861 5.010244 2.504445 0.000000 2.154248 3.401798 3.923860 3.405431 2.166505 1.092378 2.489224 4.329007 4.326436 2.486993 0.000000 3.662293 2.393106 1.345119 2.468119 3.693363 4.152162 4.537840 2.590756 2.722685 4.594712 5.242641 0.000000 4.405403 3.251330 1.939314 2.538466 3.900651 4.649760 5.361871 3.567732 2.366639 4.633859 5.725848 0.996451 0.000000 2.473952 1.674338 1.211042 1.958390 2.658840 2.869247 3.363198 2.293099 2.676079 3.613855 3.887844 2.127080 2.634422 0.000000 5.724819 4.748156 3.312860 3.237717 4.558295 5.640831 6.758964 5.200155 2.465240 4.963471 6.641275 2.665633 1.674065 3.862249 0.000000 6.387956 5.378244 3.964182 3.938219 5.241514 6.328020 7.407661 5.760670 3.148462 5.612398 7.325353 3.270453 2.307423 4.288727 0.971519 0.000000 6.334697 5.363474 3.968479 3.861540 5.133221 6.229449 7.360429 5.788660 3.062713 5.475526 7.207844 3.228659 2.282350 4.682036 0.971766 1.535575 0.000000 C6H9O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;7;8;9;10;11;13;14;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.2938,-.6285,-.0246;-1.0725,-1.3012,.0091;.1809,-.5563,.0806;.1022,.9004,.0282;-1.1275,1.5253,-.0122;-2.3182,.7671,-.0627;-3.2218,-1.202,-.0395;-.9987,-2.3909,.0505;1.0413,1.459,.0559;-1.1786,2.6155,-.026;-3.2785,1.2856,-.1107;1.3144,-1.242,-.1525;2.1111,-.6474,-.0834;-.167,-.615,1.2391;3.3164,.5108,.0081;3.9515,.473,.7422;3.868,.6306,-.7829; 4.0472673 1.1915587 0.9315615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;7;8;9;10;11;13;14;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.2992,-.6373,-.0131;-1.0666,-1.2764,.0091;.1597,-.5014,.0683;.0465,.9437,.0127;-1.1908,1.5317,-.0163;-2.3577,.7471,-.0502;-3.2035,-1.2283,-.0173;-.9653,-2.353,.0485;.9568,1.5282,.0212;-1.2708,2.6094,-.0351;-3.321,1.2373,-.088;1.3077,-1.1588,-.1745;2.1078,-.5837,-.0829;-.1914,-.6164,1.2163;3.4511,.4452,.0213;4.0616,.3632,.7632;4.004,.5334,-.7641; 0.000000 1.388702 0.000000 2.464066 1.451894 0.000000 2.828858 2.483474 1.450526 0.000000 2.435776 2.810937 2.442163 1.370162 0.000000 1.386069 2.401045 2.812474 2.413015 1.406576 0.000000 1.080283 2.137637 3.441953 3.909052 3.415919 2.149082 0.000000 2.174129 1.082031 2.166694 3.448601 3.891716 3.399820 2.505741 0.000000 3.910538 3.458338 2.180993 1.081874 2.147891 3.406043 4.990784 4.331153 0.000000 3.405696 3.891390 3.425449 2.124161 1.080829 2.156308 4.296887 4.972435 2.476746 0.000000 2.136285 3.377996 3.893978 3.381786 2.151701 1.081566 2.469423 4.296306 4.289097 2.467533 0.000000 3.648028 2.384251 1.345018 2.458927 3.675082 4.133171 4.514465 2.577239 2.716943 4.568108 5.212891 0.000000 4.407912 3.250370 1.955659 2.567279 3.919125 4.659666 5.350666 3.548468 2.407426 4.648945 5.726089 0.989629 0.000000 2.440264 1.630576 1.205946 1.984647 2.670578 2.855826 3.311966 2.231251 2.710300 3.624401 3.864187 2.115562 2.641042 0.000000 5.851444 4.834603 3.425104 3.440940 4.767476 5.817079 6.861908 5.228297 2.719294 5.194553 6.819183 2.684296 1.695255 3.977747 0.000000 6.485685 5.436466 4.056490 4.125726 5.436960 6.482017 7.478232 5.758320 3.398216 5.841012 7.482792 3.283277 2.330222 4.387783 0.964327 0.000000 6.454831 5.439074 4.067155 4.053820 5.342376 6.405157 7.457123 5.803877 3.300242 5.715281 7.389735 3.237469 2.303753 4.779601 0.964504 1.537869 0.000000 C6H9O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;7;8;9;10;11;13;14;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.2926,-.6708,-.0128;-1.0535,-1.2974,.0113;.1648,-.5099,.0707;.037,.9339,.0133;-1.2061,1.5093,-.0174;-2.365,.7129,-.0514;-3.1908,-1.2709,-.0171;-.9414,-2.3728,.0519;.9414,1.5276,.022;-1.297,2.5861,-.0374;-3.3332,1.1933,-.0906;1.3196,-1.156,-.1704;2.1138,-.5726,-.0788;-.1861,-.6272,1.2184;3.4465,.4699,.0255;4.0571,.3949,.7681;3.9991,.5628,-.7595; 4.2198549 1.1367754 0.9059539 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 665 665 665 665 665 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 575 RedAO= T EigKep= 1.09D-06 NBF= 575 NBsUse= 575 1.00D-06 EigRej= -1.00D+00 NBFU= 575 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 665 665 665 665 665 MxSgAt= 17 MxSgA2= 17. 1 -0.0000 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5291 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4831838208 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 380. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 960000000 NMat= 51 IRICut= 127 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 51 NMatS0= 51 NMatT0= 0 NMatD0= 51 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 94.97% of shell-pairs survive, threshold= 0.20 IRatSp=95. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 6.06D-14 1.85D-09 XBig12= 3.49D-01 1.58D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.06D-14 1.85D-09 XBig12= 9.16D-02 6.53D-02. 48 vectors produced by pass 2 Test12= 6.06D-14 1.85D-09 XBig12= 7.81D-04 4.30D-03. 48 vectors produced by pass 3 Test12= 6.06D-14 1.85D-09 XBig12= 5.62D-06 2.11D-04. 48 vectors produced by pass 4 Test12= 6.06D-14 1.85D-09 XBig12= 1.23D-08 1.13D-05. 47 vectors produced by pass 5 Test12= 6.06D-14 1.85D-09 XBig12= 2.12D-11 3.86D-07. 12 vectors produced by pass 6 Test12= 6.06D-14 1.85D-09 XBig12= 3.10D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 299 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 1.43864462e-01 5.87751768e-01 3.43357999e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 1 1 1 1 1 8 1 1 8 1 1 0.001040598 -0.000002700 -0.000312389 -0.002192335 -0.001166664 -0.000429890 -0.008951879 0.001982393 0.004393707 -0.000696787 0.002458077 -0.000782659 0.001658814 -0.000690496 -0.000139308 0.000017746 -0.000726849 0.000258770 0.006103897 0.003823903 0.000185745 -0.000725250 0.007271193 -0.000220078 -0.007139672 -0.003048543 -0.000174755 0.000296453 -0.007177277 0.000119607 0.006370671 -0.003436989 0.000298062 0.003606705 0.005080718 0.000576340 -0.003772485 -0.004334962 -0.000566263 0.001821204 -0.000429443 -0.003194069 0.011976823 0.001107531 -0.000529286 -0.004892312 0.000029805 -0.003439508 -0.004522191 -0.000739699 0.003955974 0.011976823 0.003692104 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 open 1 1 1 -384.356175817652 -384.356182457355 -0.000006639703 -384.356182355568 0.000000101786 -384.356182578394 -0.000000222825 -384.356182586927 -0.000000008533 -384.356182588260 -0.000000001333 -384.356182588403 -0.000000000144 -384.356182588 7 -0.0000 3.820116968748e+02 -1.601544506805e+03 4.774040934182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4830934616 LenY= 4830491726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT89885.700S 2024-04-30T16:40:14.000 5.63966760e-02 4.91171581e-01 3.69852112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -384.3561826 0. 0. 0. 7.05E-9 6.313E-6 C01 [X(C6H9O2)] 0.0669842 0.4891028 0.3708265 -0.000000023 -0.000000699 -0.000002196 -0.000000313 -0.000000511 -0.000005415 -0.000003983 0.000008073 0.000009896 -0.000003544 0.000003555 0.000000540 0.000000076 -0.000001594 0.000001418 -0.000000742 -0.000000617 0.000000452 0.000001289 -0.000000081 0.000000615 0.000000183 0.000000892 0.000003334 -0.000004306 -0.000001326 -0.000005558 -0.000000696 -0.000001451 -0.000001775 0.000000631 -0.000001285 0.000000386 -0.000003399 0.000008450 0.000002404 0.000003572 -0.000024617 -0.000003956 0.000000346 -0.000004773 -0.000002662 0.000010701 0.000027069 0.000006320 0.000001634 -0.000005242 -0.000002425 -0.000001425 -0.000005842 -0.000001380 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;7;8;9;10;11;13;14;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.2992,-.6373,-.0131;-1.0666,-1.2764,.0091;.1597,-.5014,.0683;.0465,.9437,.0127;-1.1908,1.5317,-.0163;-2.3577,.7471,-.0502;-3.2035,-1.2283,-.0173;-.9653,-2.353,.0485;.9568,1.5282,.0212;-1.2708,2.6094,-.0351;-3.321,1.2373,-.088;1.3077,-1.1588,-.1745;2.1078,-.5837,-.0829;-.1914,-.6164,1.2163;3.4511,.4452,.0213;4.0616,.3632,.7632;4.004,.5334,-.7641; Gaussian 16 GINC-C1-16 SVERRLO Title Card Required ES64L-G16RevC.01 45 C1[X(C6H9O2)] UB3LYP Aug-CC-pVTZ Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/Aug-CC-pVTZFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;7;8;9;10;11;13;14;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.2992,-.6373,-.0131;-1.0666,-1.2764,.0091;.1597,-.5014,.0683;.0465,.9437,.0127;-1.1908,1.5317,-.0163;-2.3577,.7471,-.0502;-3.2035,-1.2283,-.0173;-.9653,-2.353,.0485;.9568,1.5282,.0212;-1.2708,2.6094,-.0351;-3.321,1.2373,-.088;1.3077,-1.1588,-.1745;2.1078,-.5837,-.0829;-.1914,-.6164,1.2163;3.4511,.4452,.0213;4.0616,.3632,.7632;4.004,.5334,-.7641; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 1 1 1 1 1 16 1 1 16 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Structure from the checkpoint file: "phenol-io-H+_H2O_2_ts.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 3 4 4 5 5 6 12 13 15 15 2 6 7 3 8 4 12 14 5 9 6 10 11 13 15 16 17 1.3887 1.3861 1.0803 1.4519 1.082 1.4505 1.345 1.2059 1.3702 1.0819 1.4066 1.0808 1.0816 0.9896 1.6953 0.9643 0.9645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 2 4 4 12 3 3 5 4 4 6 1 1 5 3 13 13 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 12 15 15 15 6 7 7 3 8 8 4 12 14 12 14 14 5 9 9 6 10 10 5 11 11 13 16 17 17 119.8368 119.4239 120.7319 120.3103 122.7908 116.7821 117.6646 116.9087 75.0476 123.1412 96.2438 111.9425 119.9224 118.1818 121.8769 120.6821 119.6792 119.6253 121.4314 119.4194 119.1398 112.9061 119.8249 117.3644 105.7473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 12 12 13 13 15 15 4 4 -1 -2 178.3832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9691 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 6 6 7 7 2 2 7 7 1 1 1 8 8 8 2 2 12 12 14 14 2 4 14 3 3 9 9 4 4 10 10 3 3 13 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 15 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 5 5 5 5 6 6 6 6 15 15 16 3 8 3 8 5 11 5 11 4 12 14 4 12 14 5 9 5 9 5 9 13 13 13 6 10 6 10 1 11 1 11 16 17 17 3.4092 179.352 -177.5712 -1.6283 -2.3765 178.7422 178.6169 -0.2644 -4.0115 -167.4014 85.2495 179.8086 16.4188 -90.9304 3.658 -177.8949 165.9341 -15.6188 -72.7089 105.7382 -177.6765 19.9232 -93.8467 -2.7223 178.6173 178.8896 0.2292 2.0497 -179.066 -179.2892 -0.4049 108.3575 -120.6473 135.4091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02047 0.00217 0.00501 0.00531 0.01258 0.01479 0.01524 0.01725 0.01749 0.02070 0.02268 0.02473 0.02617 0.02652 0.02803 0.02968 0.03143 0.05319 0.10318 0.10495 0.11146 0.11445 0.12528 0.12619 0.16473 0.17628 0.18170 0.19345 0.19904 0.20307 0.29064 0.31986 0.35912 0.36021 0.36087 0.36115 0.36239 0.39029 0.41867 0.43602 0.45532 0.48493 0.51280 0.52316 0.52613 A9 D20 D23 D19 D21 1 0.52999 -0.36413 0.32846 -0.31867 -0.26492 R8 A11 D15 D13 D9 Angle between quadratic step and forces= 64.54 degrees. 1 2 0.00024533 0.00000015 0.00000017 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.62427 2.61929 2.04144 2.74368 2.04474 2.74110 2.54172 2.27891 2.58923 2.04445 2.65804 2.04247 2.04386 1.87013 3.20357 1.82231 1.82265 2.09155 2.08434 2.10717 2.09981 2.14310 2.03823 2.05364 2.04044 1.30983 2.14922 1.67977 1.95377 2.09304 2.06266 2.12715 2.10630 2.08880 2.08786 2.11938 2.08426 2.07938 1.97058 2.09134 2.04840 1.84564 3.11337 3.17596 0.05950 3.13028 -3.09920 -0.02842 -0.04148 3.11964 3.11745 -0.00461 -0.07001 -2.92170 1.48788 3.13825 0.28656 -1.58704 0.06384 -3.10485 2.89610 -0.27260 -1.26901 1.84548 -3.10104 0.34773 -1.63793 -0.04751 3.11746 3.12221 0.00400 0.03577 -3.12529 -3.12919 -0.00707 1.89120 -2.10569 2.36333 -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 0.00002 -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 0.00003 -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 -0.00000 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 0.00000 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 0.00002 -0.00000 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 0.00078 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00007 -0.00004 0.00004 0.00017 -0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00012 -0.00047 -0.00067 -0.00006 -0.00031 0.00008 0.00001 -0.00009 0.00004 -0.00006 0.00008 0.00004 0.00005 0.00001 -0.00012 0.00001 0.00006 -0.00003 0.00010 0.00015 0.00014 0.00021 -0.00001 0.00006 0.00010 0.00017 0.00022 0.00036 0.00013 -0.00006 -0.00000 -0.00014 -0.00008 -0.00005 -0.00001 -0.00011 -0.00007 0.00111 -0.00025 -0.00154 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 0.00078 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00007 -0.00004 0.00004 0.00017 -0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00012 -0.00047 -0.00067 -0.00006 -0.00031 0.00008 0.00001 -0.00009 0.00004 -0.00006 0.00008 0.00004 0.00005 0.00001 -0.00012 0.00001 0.00006 -0.00003 0.00010 0.00015 0.00014 0.00021 -0.00001 0.00006 0.00010 0.00017 0.00022 0.00036 0.00013 -0.00006 -0.00000 -0.00014 -0.00008 -0.00005 -0.00001 -0.00011 -0.00007 0.00111 -0.00025 -0.00154 2.62426 2.61929 2.04144 2.74370 2.04474 2.74109 2.54175 2.27887 2.58922 2.04444 2.65805 2.04247 2.04386 1.87009 3.20434 1.82232 1.82265 2.09154 2.08434 2.10717 2.09982 2.14310 2.03822 2.05363 2.04037 1.30979 2.14926 1.67994 1.95373 2.09304 2.06268 2.12714 2.10631 2.08879 2.08785 2.11938 2.08426 2.07938 1.97070 2.09087 2.04773 1.84557 3.11307 3.17604 0.05951 3.13020 -3.09917 -0.02848 -0.04140 3.11968 3.11750 -0.00460 -0.07013 -2.92170 1.48794 3.13823 0.28666 -1.58689 0.06399 -3.10464 2.89608 -0.27254 -1.26891 1.84565 -3.10082 0.34809 -1.63781 -0.04758 3.11746 3.12207 0.00392 0.03572 -3.12530 -3.12930 -0.00714 1.89231 -2.10595 2.36179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.001228 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.376861e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 3 4 4 5 5 6 12 13 15 15 2 6 7 3 8 4 12 14 5 9 6 10 11 13 15 16 17 1.3887 1.3861 1.0803 1.4519 1.082 1.4505 1.345 1.2059 1.3702 1.0819 1.4066 1.0808 1.0816 0.9896 1.6953 0.9643 0.9645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 2 4 4 12 3 3 5 4 4 6 1 1 5 3 13 13 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 12 15 15 15 6 7 7 3 8 8 4 12 14 12 14 14 5 9 9 6 10 10 5 11 11 13 16 17 17 119.8368 119.4239 120.7319 120.3103 122.7908 116.7821 117.6646 116.9087 75.0476 123.1412 96.2438 111.9425 119.9224 118.1818 121.8769 120.6821 119.6792 119.6253 121.4314 119.4194 119.1398 112.9061 119.8249 117.3644 105.7473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 12 13 15 4 -1 178.3832 -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 6 6 7 7 2 2 7 7 1 1 1 8 8 8 2 2 12 12 14 14 2 4 14 3 3 9 9 4 4 10 10 3 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 5 5 5 5 6 6 6 6 15 15 3 8 3 8 5 11 5 11 4 12 14 4 12 14 5 9 5 9 5 9 13 13 13 6 10 6 10 1 11 1 11 16 17 3.4092 179.352 -177.5712 -1.6283 -2.3765 178.7422 178.6169 -0.2644 -4.0115 -167.4014 85.2495 179.8086 16.4188 -90.9304 3.658 -177.8949 165.9341 -15.6188 -72.7089 105.7382 -177.6765 19.9232 -93.8467 -2.7223 178.6173 178.8896 0.2292 2.0497 -179.066 -179.2892 -0.4049 108.3575 -120.6473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Aug-CC-pVTZ (5D, 7F) 0.10000e-02 0.10000e-05 F 665 A 575 A 575 819 665 30 30 357.7725339238 17 17 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.388702 0.000000 2.464066 1.451894 0.000000 2.828858 2.483474 1.450526 0.000000 2.435776 2.810937 2.442163 1.370162 0.000000 1.386069 2.401045 2.812474 2.413015 1.406576 0.000000 1.080283 2.137637 3.441953 3.909052 3.415919 2.149082 0.000000 2.174129 1.082031 2.166694 3.448601 3.891716 3.399820 2.505741 0.000000 3.910538 3.458338 2.180993 1.081874 2.147891 3.406043 4.990784 4.331153 0.000000 3.405696 3.891390 3.425449 2.124161 1.080829 2.156308 4.296887 4.972435 2.476746 0.000000 2.136285 3.377996 3.893978 3.381786 2.151701 1.081566 2.469423 4.296306 4.289097 2.467533 0.000000 3.648028 2.384251 1.345018 2.458927 3.675082 4.133171 4.514465 2.577239 2.716943 4.568108 5.212891 0.000000 4.407912 3.250370 1.955659 2.567279 3.919125 4.659666 5.350666 3.548468 2.407426 4.648945 5.726089 0.989629 0.000000 2.440264 1.630576 1.205946 1.984647 2.670578 2.855826 3.311966 2.231251 2.710300 3.624401 3.864187 2.115562 2.641042 0.000000 5.851444 4.834603 3.425104 3.440940 4.767476 5.817079 6.861908 5.228297 2.719294 5.194553 6.819183 2.684296 1.695255 3.977747 0.000000 6.485685 5.436466 4.056490 4.125726 5.436960 6.482017 7.478232 5.758320 3.398216 5.841012 7.482792 3.283277 2.330222 4.387783 0.964327 0.000000 6.454831 5.439074 4.067155 4.053820 5.342376 6.405157 7.457123 5.803877 3.300242 5.715281 7.389735 3.237469 2.303753 4.779601 0.964504 1.537869 0.000000 C6H9O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;7;8;9;10;11;13;14;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.2926,-.6708,-.0128;-1.0535,-1.2974,.0113;.1648,-.5099,.0707;.037,.9339,.0133;-1.2061,1.5093,-.0174;-2.365,.7129,-.0514;-3.1908,-1.2709,-.0171;-.9414,-2.3728,.0519;.9414,1.5276,.022;-1.297,2.5861,-.0374;-3.3332,1.1933,-.0906;1.3196,-1.156,-.1704;2.1138,-.5726,-.0788;-.1861,-.6272,1.2184;3.4465,.4699,.0255;4.0571,.3949,.7681;3.9991,.5628,-.7595; 4.2198549 1.1367754 0.9059539 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 575 RedAO= T EigKep= 1.09D-06 NBF= 575 NBsUse= 575 1.00D-06 EigRej= -1.00D+00 NBFU= 575 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 665 665 665 665 665 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -384.356182588414 -384.356182588 1 0.0000 3.820116927406e+02 -1.601544497026e+03 4.774040877727e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4830934616 LenY= 4830491726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0000 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5298 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4831838208 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 380. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 960000000 NMat= 51 IRICut= 127 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 51 NMatS0= 51 NMatT0= 0 NMatD0= 51 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 94.68% of shell-pairs survive, threshold= 0.20 IRatSp=95. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.06D-14 1.85D-09 XBig12= 2.35D+02 6.38D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.06D-14 1.85D-09 XBig12= 6.16D+01 8.44D-01. 51 vectors produced by pass 2 Test12= 6.06D-14 1.85D-09 XBig12= 3.68D-01 5.25D-02. 51 vectors produced by pass 3 Test12= 6.06D-14 1.85D-09 XBig12= 2.08D-03 3.14D-03. 51 vectors produced by pass 4 Test12= 6.06D-14 1.85D-09 XBig12= 4.53D-06 1.75D-04. 50 vectors produced by pass 5 Test12= 6.06D-14 1.85D-09 XBig12= 6.85D-09 6.42D-06. 13 vectors produced by pass 6 Test12= 6.06D-14 1.85D-09 XBig12= 1.00D-11 2.50D-07. 3 vectors produced by pass 7 Test12= 6.06D-14 1.85D-09 XBig12= 1.27D-14 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 321 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT53049.700S 2024-04-30T17:24:50.000 5.63964200e-02 4.91170647e-01 3.69850654e-01 1.02318910e+02 -1.50933030e+00 8.49745151e+01 1.03553899e+00 -1.06700736e+00 5.08582887e+01 -573.6979 -5.4179 -2.1233 -1.4868 -0.0010 -0.0005 0.0010 49.0977 71.8803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -573.6979 49.0976 71.8797 169.0854 212.3842 236.3479 328.3081 355.4071 378.1611 441.6646 487.9922 537.9443 611.5113 640.6540 781.4632 807.1087 872.9509 896.5834 984.6052 1015.5757 1028.2955 1032.0298 1058.9287 1087.4142 1116.3205 1200.5421 1204.2943 1247.5369 1304.1813 1368.8843 1442.5927 1488.1489 1516.2373 1577.7606 1633.5824 1647.4749 2228.2889 3189.6261 3194.9882 3199.6578 3205.6142 3211.9409 3293.3469 3773.0713 3859.4905 1.3857 4.3787 4.7143 1.0528 4.7096 4.0665 1.1010 1.3390 2.4242 3.7279 3.0084 4.4403 6.0285 1.8622 2.9937 1.5153 1.3092 1.0523 2.5502 2.1343 1.4306 1.9434 1.4217 1.5839 1.2192 1.1585 1.1149 1.6362 4.2115 1.7149 1.7936 2.1904 1.8923 3.7655 4.3454 1.1116 1.0675 1.0896 1.0904 1.0926 1.0961 1.0979 1.0721 1.0445 1.0830 0.2687 0.0062 0.0144 0.0177 0.1252 0.1338 0.0699 0.0997 0.2043 0.4284 0.4221 0.7571 1.3282 0.4503 1.0771 0.5816 0.5878 0.4984 1.4566 1.2970 0.8913 1.2196 0.9393 1.1035 0.8952 0.9838 0.9527 1.5004 4.2205 1.8933 2.1992 2.8580 2.5631 5.5228 6.8323 1.7776 3.1228 6.5313 6.5579 6.5903 6.6362 6.6732 6.8511 8.7605 9.5047 161.8978 4.1139 2.7198 20.2659 19.5008 6.3158 14.1441 173.3845 24.4445 12.7369 12.4058 1.5806 1.5049 23.4292 19.8815 67.7757 2.9745 77.0189 2.6816 2.2205 0.6986 0.4474 2.0324 12.2748 9.0472 4.9523 2.8322 64.2095 126.5236 11.8803 108.1463 104.9199 25.7526 1.0632 5.6481 61.8693 80.2638 0.3487 3.5523 4.8440 7.7484 4.5626 1527.6753 45.2869 132.3197 0.02 -0.04 -0.01 -0.05 -0.02 -0.07 -0.02 -0.02 0.14 -0.01 0.01 -0.02 -0.01 0.02 -0.00 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.06 -0.02 -0.06 -0.00 0.00 0.04 -0.02 0.02 -0.00 0.01 -0.00 0.01 0.00 -0.02 -0.04 -0.01 -0.03 -0.03 0.71 0.63 0.21 0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.19 -0.02 -0.01 -0.08 -0.01 -0.05 0.12 0.03 -0.04 0.21 0.05 -0.00 0.10 0.04 0.03 -0.11 -0.02 0.05 -0.35 -0.06 -0.02 -0.14 0.05 -0.06 0.36 0.09 0.00 0.16 0.05 0.06 -0.20 0.00 -0.06 0.24 -0.01 -0.02 0.12 -0.16 -0.11 0.07 -0.06 0.08 -0.24 0.07 0.22 -0.33 -0.19 -0.00 -0.34 -0.01 -0.07 -0.06 0.04 0.02 -0.02 -0.02 0.11 0.05 -0.13 0.10 0.07 -0.17 0.01 0.03 -0.11 -0.08 -0.04 0.04 -0.14 -0.11 0.12 0.03 -0.03 -0.18 0.18 0.12 -0.25 0.00 0.04 -0.15 -0.15 -0.08 0.02 0.18 0.07 0.03 0.18 0.07 -0.06 0.07 0.03 0.28 -0.22 -0.07 0.32 -0.35 -0.12 0.23 -0.36 -0.13 0.00 -0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.00 -0.02 0.00 -0.00 -0.03 0.01 -0.00 0.01 0.01 0.00 0.04 0.00 0.00 0.05 0.00 -0.00 -0.03 0.00 -0.00 -0.06 -0.00 0.00 -0.01 0.00 0.01 -0.06 0.00 0.00 0.02 -0.02 -0.01 0.03 0.27 -0.60 -0.27 -0.31 0.61 -0.11 -0.11 0.04 0.01 -0.14 -0.04 -0.07 -0.09 -0.10 -0.04 -0.03 -0.10 -0.08 0.01 -0.02 -0.02 -0.04 0.05 0.08 -0.15 0.09 0.04 -0.22 -0.05 -0.09 0.01 -0.15 -0.13 0.08 -0.02 -0.02 -0.02 0.11 0.19 -0.05 -0.10 0.06 -0.09 -0.08 0.02 -0.13 -0.09 -0.06 0.35 0.20 0.03 0.44 0.14 -0.06 0.26 0.46 -0.00 0.03 -0.01 -0.04 0.04 0.02 -0.21 0.03 0.04 -0.08 -0.00 0.04 -0.23 -0.03 0.02 0.01 -0.01 -0.00 0.24 0.04 -0.03 -0.03 0.06 0.02 -0.27 -0.02 0.06 -0.35 -0.05 0.01 0.05 -0.04 -0.02 0.56 0.07 -0.01 0.25 0.06 0.03 0.16 -0.03 0.18 -0.13 -0.10 -0.06 0.01 0.05 -0.24 -0.13 -0.25 0.02 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 0.04 -0.02 0.08 -0.29 -0.01 0.03 0.00 -0.00 0.02 -0.06 -0.47 -0.46 0.28 0.50 0.22 0.31 0.02 -0.01 -0.04 0.03 0.03 0.04 0.02 0.03 -0.01 -0.00 0.04 -0.03 -0.03 0.01 0.05 -0.01 -0.01 -0.01 0.03 -0.03 -0.08 0.06 0.03 0.09 -0.02 0.06 -0.06 -0.05 0.01 0.11 -0.02 -0.03 -0.02 -0.03 -0.05 0.01 0.02 -0.12 -0.04 0.01 0.10 -0.00 0.01 -0.10 -0.02 -0.07 0.60 0.11 0.04 0.72 0.10 0.02 -0.01 -0.15 0.01 0.01 0.17 0.01 0.02 -0.05 0.00 0.01 -0.14 -0.02 0.00 0.19 -0.00 -0.00 -0.03 0.03 -0.02 -0.31 0.02 0.02 0.44 -0.00 0.02 -0.31 -0.03 0.01 0.41 -0.00 -0.01 -0.09 -0.03 -0.06 -0.01 -0.02 -0.08 0.01 0.04 0.24 -0.00 0.01 0.07 0.02 0.08 -0.32 -0.07 -0.02 -0.35 -0.06 -0.04 0.04 -0.09 -0.10 -0.13 0.08 -0.06 -0.12 0.06 -0.03 -0.16 -0.09 0.07 -0.00 0.05 0.04 0.06 0.03 -0.10 0.14 -0.20 -0.24 -0.14 0.22 0.04 -0.27 -0.32 0.18 0.00 0.03 0.06 0.10 0.04 0.12 0.27 -0.01 -0.01 0.46 0.06 0.01 -0.11 0.07 -0.03 -0.08 -0.01 -0.05 0.23 0.04 -0.05 0.28 0.02 0.01 -0.07 -0.15 0.03 0.00 0.04 -0.05 0.08 0.21 0.06 0.06 -0.00 0.07 0.00 -0.09 0.08 -0.07 0.16 0.00 -0.06 -0.40 0.18 0.02 -0.08 0.09 0.01 -0.33 -0.02 -0.01 -0.38 0.08 -0.05 0.31 -0.16 0.02 -0.06 -0.10 -0.09 0.01 -0.22 -0.39 0.15 0.01 0.02 -0.01 -0.02 -0.08 0.01 0.05 0.02 0.02 0.03 -0.13 0.09 -0.04 -0.15 -0.05 -0.20 0.07 -0.17 0.09 0.08 -0.03 0.11 0.07 0.05 0.24 -0.10 -0.08 -0.08 0.03 0.32 0.14 -0.13 0.05 0.20 -0.10 0.27 -0.04 0.06 0.32 0.24 -0.11 -0.05 -0.20 0.12 0.08 -0.21 0.13 0.01 -0.11 0.41 -0.12 0.01 -0.01 0.00 0.03 0.07 -0.00 -0.01 0.03 -0.01 0.34 0.09 -0.05 0.14 -0.24 0.04 -0.06 -0.11 -0.03 -0.27 -0.04 0.04 -0.13 0.32 -0.07 0.06 0.12 0.05 0.28 0.19 -0.05 0.01 -0.26 0.05 -0.19 -0.18 0.12 -0.01 0.33 -0.13 -0.12 -0.24 0.17 -0.05 -0.08 -0.01 -0.04 -0.09 -0.01 -0.13 -0.15 -0.02 0.01 0.01 0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.03 -0.01 -0.13 -0.02 0.01 0.09 0.01 -0.01 -0.11 0.02 -0.01 0.09 0.01 -0.04 -0.14 -0.02 0.00 0.09 -0.03 -0.01 0.01 -0.04 0.02 0.38 0.01 0.00 0.54 0.01 -0.04 0.03 -0.01 0.05 0.54 0.02 0.01 -0.00 0.01 0.04 -0.05 0.01 0.41 -0.05 0.00 -0.00 0.00 0.01 0.03 0.00 -0.01 -0.02 -0.01 -0.15 -0.08 -0.04 -0.12 -0.11 -0.01 0.04 -0.01 0.04 0.01 0.19 0.00 -0.01 0.18 -0.00 0.07 -0.05 -0.03 -0.28 0.09 0.30 -0.12 -0.10 0.36 0.01 0.21 -0.05 -0.25 0.17 0.10 0.06 -0.05 0.21 0.15 -0.08 -0.02 0.14 -0.08 0.13 0.04 -0.50 -0.05 -0.01 -0.00 -0.01 -0.03 -0.04 0.01 0.02 0.03 0.02 0.05 0.03 -0.03 0.04 0.04 -0.06 0.01 0.00 0.12 -0.01 -0.04 -0.07 0.01 -0.04 -0.01 -0.03 0.01 -0.09 0.06 0.01 0.61 0.01 0.04 0.21 -0.03 -0.02 0.12 0.04 -0.03 0.50 -0.05 0.01 0.45 -0.05 0.02 -0.02 -0.02 -0.04 0.10 -0.12 -0.17 0.06 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.02 0.01 0.01 -0.03 -0.00 0.04 -0.00 -0.00 0.08 -0.00 -0.01 0.04 -0.00 0.02 -0.11 0.01 0.03 -0.06 0.00 -0.01 0.00 -0.02 -0.01 -0.41 0.03 -0.02 -0.49 -0.01 0.02 0.52 -0.03 0.03 0.50 0.00 -0.00 0.04 0.02 -0.00 -0.00 -0.01 0.05 -0.12 0.00 -0.16 0.05 0.00 -0.00 0.00 0.01 0.03 -0.00 -0.01 -0.02 -0.01 -0.00 0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.11 0.00 -0.00 -0.05 0.01 -0.02 0.10 0.01 -0.00 0.02 0.00 0.00 -0.05 0.00 0.01 -0.03 0.08 -0.23 0.91 -0.02 0.09 -0.02 -0.00 0.01 -0.03 -0.13 -0.15 0.05 0.13 0.13 0.08 -0.08 -0.07 -0.05 0.01 0.20 0.10 -0.02 -0.01 -0.05 -0.14 -0.12 0.06 0.01 0.10 0.00 0.13 -0.06 -0.05 -0.07 -0.09 0.28 0.24 0.21 -0.55 -0.03 -0.29 -0.34 0.05 0.11 0.02 0.13 -0.05 0.31 0.04 -0.02 0.01 0.01 0.03 0.06 0.15 0.05 0.03 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.03 0.06 -0.03 0.14 -0.10 0.02 0.01 0.04 -0.12 -0.06 -0.03 -0.03 -0.02 -0.03 0.18 -0.08 0.07 -0.01 0.08 -0.33 -0.22 0.15 0.63 -0.20 0.03 0.23 -0.15 -0.04 0.14 0.20 -0.09 -0.30 0.01 -0.01 -0.01 0.02 -0.00 -0.05 -0.17 -0.04 -0.05 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.03 -0.03 -0.08 0.03 0.03 0.01 0.00 -0.02 0.03 -0.01 -0.02 -0.11 0.02 0.04 0.09 -0.01 -0.01 0.06 -0.03 -0.05 0.43 0.10 0.03 -0.05 0.00 -0.04 0.60 0.11 0.04 -0.50 -0.00 -0.02 -0.35 0.01 -0.00 -0.01 -0.01 0.02 -0.03 -0.13 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.08 -0.12 0.06 0.06 0.02 -0.08 0.00 0.00 0.02 0.03 -0.07 0.01 0.06 0.16 -0.03 -0.12 0.04 0.00 0.09 -0.39 -0.30 0.28 0.06 0.45 0.21 -0.34 -0.02 0.31 0.20 0.18 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.01 -0.01 -0.05 -0.11 0.07 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.08 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.00 -0.04 -0.01 -0.00 0.10 0.02 -0.00 -0.13 -0.00 0.00 -0.39 -0.01 0.00 0.06 -0.04 0.03 0.20 0.02 -0.01 -0.53 0.00 0.02 0.67 0.01 -0.00 -0.01 0.02 -0.01 -0.02 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.02 0.00 0.04 -0.11 -0.01 0.07 0.07 0.04 -0.07 -0.04 0.01 -0.02 -0.04 -0.01 0.05 0.08 0.01 -0.27 0.24 0.03 0.50 -0.07 -0.06 -0.23 0.18 -0.08 0.15 -0.03 0.10 0.18 0.34 -0.07 0.01 -0.01 -0.02 0.13 -0.15 -0.08 -0.35 0.33 -0.02 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 -0.00 -0.04 0.05 -0.06 -0.06 -0.01 -0.01 0.04 -0.04 0.01 -0.00 0.04 -0.00 -0.02 -0.01 -0.07 0.25 0.02 0.20 -0.18 0.16 0.14 0.24 -0.03 -0.08 0.07 0.19 0.04 -0.02 0.00 0.03 -0.04 0.01 0.06 0.65 -0.50 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.01 0.07 0.01 0.03 0.00 -0.01 -0.05 0.02 0.01 0.04 -0.02 -0.01 -0.04 -0.02 0.00 -0.01 -0.02 -0.00 -0.26 0.45 -0.06 0.49 0.05 0.11 0.29 -0.40 0.06 -0.37 -0.04 -0.03 -0.10 -0.20 -0.00 0.02 -0.01 -0.00 -0.01 0.03 0.00 0.13 -0.07 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.03 0.00 -0.00 -0.04 -0.04 0.00 0.00 0.02 -0.01 -0.04 -0.01 0.00 0.02 0.06 0.00 0.21 -0.33 0.03 0.03 0.00 0.03 0.14 -0.19 0.02 -0.54 -0.06 -0.03 0.30 0.62 -0.01 0.01 -0.01 -0.00 -0.05 0.07 0.02 -0.01 -0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.04 -0.04 0.01 0.12 0.15 -0.02 -0.00 -0.07 -0.01 -0.04 0.01 0.00 0.01 0.01 -0.00 -0.04 0.02 0.03 -0.44 -0.09 -0.08 0.24 -0.44 0.10 -0.09 0.01 -0.04 0.02 0.05 0.01 -0.04 0.05 0.02 0.37 -0.50 -0.16 0.18 -0.14 -0.03 -0.01 0.01 0.00 0.02 -0.01 -0.02 0.01 -0.03 0.01 0.14 -0.00 -0.00 -0.17 -0.02 0.02 -0.27 0.28 0.05 -0.04 0.02 -0.01 -0.00 -0.10 0.00 0.01 0.03 0.00 0.35 -0.31 0.07 0.10 0.01 -0.05 0.17 -0.32 0.06 0.48 -0.07 0.02 -0.02 -0.04 -0.01 0.20 -0.11 -0.05 0.09 0.03 -0.03 -0.32 0.01 -0.09 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.03 0.01 0.00 0.16 0.00 -0.00 -0.04 0.00 0.01 -0.09 0.11 0.00 0.03 -0.03 0.00 -0.05 -0.10 -0.00 -0.25 0.34 -0.03 -0.48 -0.07 0.01 0.22 -0.36 -0.03 0.40 0.00 0.03 0.18 0.36 0.00 0.02 -0.03 -0.01 -0.09 0.10 0.02 -0.02 0.08 0.05 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.06 -0.13 0.00 -0.02 0.02 0.01 0.07 0.09 0.00 0.09 -0.09 -0.00 -0.11 0.03 -0.00 0.00 0.06 -0.00 -0.23 0.30 -0.01 -0.23 0.01 -0.03 0.00 0.06 0.04 0.05 0.05 -0.01 0.03 0.13 -0.00 -0.01 -0.05 -0.01 -0.52 0.61 0.21 -0.01 -0.08 -0.04 0.01 -0.01 -0.00 -0.04 0.00 0.03 -0.04 0.02 -0.02 -0.10 0.03 -0.00 0.14 -0.06 -0.00 -0.05 0.14 0.01 -0.05 -0.09 0.01 0.18 0.01 0.01 -0.02 0.04 -0.00 -0.01 -0.13 0.01 -0.39 -0.12 -0.02 -0.23 0.15 -0.01 -0.63 -0.07 -0.03 -0.21 -0.32 0.00 0.02 -0.05 -0.01 -0.17 0.20 0.07 0.03 0.10 0.02 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.01 0.01 -0.01 -0.11 0.11 -0.01 -0.00 -0.07 -0.01 0.14 0.02 0.00 -0.06 0.08 -0.00 -0.06 -0.07 -0.00 0.10 0.04 0.00 0.24 -0.43 0.03 0.11 -0.07 -0.01 0.24 -0.37 0.01 0.23 -0.05 0.01 -0.07 -0.34 0.01 -0.04 -0.02 -0.00 -0.34 0.37 0.13 0.08 0.01 -0.01 0.01 -0.00 -0.00 -0.04 -0.00 0.03 -0.04 0.01 -0.03 -0.06 -0.19 0.01 0.16 0.07 0.01 -0.14 -0.10 -0.00 0.04 0.08 -0.01 -0.12 -0.12 -0.00 0.14 0.31 -0.00 -0.23 0.02 -0.01 -0.35 0.03 0.03 0.10 -0.01 -0.01 0.10 -0.11 0.01 -0.28 -0.53 0.00 0.02 0.03 0.00 0.25 -0.28 -0.10 -0.05 -0.12 0.06 -0.01 0.00 0.00 0.06 0.01 -0.05 0.05 -0.01 0.04 0.15 -0.19 0.01 -0.17 0.06 0.01 0.14 -0.06 -0.01 -0.23 0.17 -0.00 0.27 -0.09 0.01 -0.08 0.13 -0.00 -0.16 0.27 -0.02 0.18 0.10 -0.01 0.11 -0.39 0.01 -0.36 -0.17 -0.01 -0.21 -0.09 -0.03 -0.03 0.00 0.00 -0.08 0.10 0.03 -0.14 0.00 -0.11 0.03 0.00 -0.00 -0.20 -0.03 0.16 -0.21 0.01 -0.15 0.01 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.00 -0.00 -0.02 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.00 0.02 0.01 -0.00 0.02 -0.05 0.00 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.07 0.02 -0.01 0.00 -0.01 -0.07 -0.01 0.00 0.54 0.07 -0.44 0.57 -0.02 0.40 0.01 -0.00 0.00 -0.02 -0.00 -0.02 0.01 0.02 -0.06 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 0.00 0.03 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.12 -0.05 0.99 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.04 0.03 0.00 0.00 -0.05 0.00 -0.05 0.02 -0.00 -0.21 -0.14 -0.00 -0.01 0.13 -0.01 -0.42 -0.28 -0.00 -0.05 0.56 -0.01 0.52 -0.26 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 -0.00 -0.05 -0.03 -0.00 0.00 0.02 -0.00 -0.04 0.02 -0.00 -0.31 -0.21 -0.00 -0.03 0.35 -0.01 0.55 0.37 0.01 0.01 -0.18 0.00 0.45 -0.22 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.02 0.00 0.01 -0.07 0.00 0.00 -0.00 0.00 0.02 0.01 0.00 -0.00 0.01 -0.00 0.03 -0.02 0.00 -0.23 -0.16 -0.00 -0.08 0.79 -0.03 -0.25 -0.16 -0.00 0.01 -0.14 0.00 -0.37 0.19 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.04 -0.02 -0.00 0.01 -0.07 0.00 0.02 -0.01 0.00 0.24 0.15 0.00 -0.03 0.25 -0.01 0.37 0.24 0.00 -0.06 0.75 -0.01 -0.25 0.12 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.04 -0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.02 -0.00 -0.03 0.02 -0.00 0.66 0.44 0.00 -0.04 0.39 -0.01 -0.09 -0.06 -0.00 0.02 -0.23 0.00 0.33 -0.17 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.05 -0.04 -0.01 0.80 0.58 0.09 0.01 0.00 -0.01 -0.00 0.00 0.00 0.03 0.00 0.02 0.03 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.02 0.00 0.00 0.00 -0.00 0.05 0.00 -0.00 -0.41 0.06 -0.56 -0.38 -0.07 0.60 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.07 0.45 -0.05 0.55 -0.40 -0.07 0.57 6 6 6 6 6 6 1 1 1 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 1 1 1 1 1 8 1 1 8 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 113.06025 427.67850 1587.59702 1992.08941 0.99995 0.00972 1.2E-4 -0.00972 0.99991 -0.00964 -2.1E-4 0.00964 0.99995 asymmetric 1 0.20252 0.05456 0.04348 4.21985 1.13678 0.90595 358813.7 70.64 103.42 243.28 305.57 340.05 472.36 511.35 544.09 635.46 702.11 773.98 879.83 921.76 1124.35 1161.25 1255.98 1289.98 1416.63 1461.19 1479.49 1484.86 1523.56 1564.55 1606.14 1727.31 1732.71 1794.93 1876.43 1969.52 2075.57 2141.11 2181.53 2270.05 2350.36 2370.35 3206.01 4589.16 4596.88 4603.59 4612.16 4621.27 4738.39 5428.61 5552.95 0.136665 0.145434 0.146378 0.102724 -384.219518 -384.210749 -384.209804 -384.253459 91.261 31.794 91.879 0.000 0.000 0.000 0.889 2.981 40.084 0.889 2.981 28.694 89.484 25.832 23.101 1 0.595 1.978 4.853 2 0.598 1.967 4.101 3 0.625 1.881 2.446 4 0.643 1.822 2.023 5 0.655 1.785 1.830 6 0.712 1.619 1.268 7 0.731 1.564 1.142 8 0.748 1.517 1.047 9 0.801 1.379 0.821 10 0.844 1.277 0.689 11 0.893 1.166 0.570 12 0.971 1.007 0.430 0.562968e-47 -47.249517 -108.796032 0.409200e+16 15.611935 35.947810 0.286178e-60 -60.543364 -139.406248 1 0.421081e+01 0.624366 1.437655 2 0.286854e+01 0.457660 1.053802 3 0.119221e+01 0.076354 0.175811 4 0.934276e+00 -0.029525 -0.067984 5 0.830999e+00 -0.080400 -0.185127 6 0.569709e+00 -0.244347 -0.562630 7 0.517290e+00 -0.286266 -0.659152 8 0.478731e+00 -0.319908 -0.736616 9 0.390888e+00 -0.407947 -0.939333 10 0.340366e+00 -0.468054 -1.077734 11 0.295091e+00 -0.530044 -1.220472 12 0.241286e+00 -0.617468 -1.421773 0.208012e+03 2.318088 5.337594 1 0.474039e+01 0.675814 1.556120 2 0.341179e+01 0.532982 1.227236 3 0.179282e+01 0.253536 0.583787 4 0.155966e+01 0.193029 0.444465 5 0.146982e+01 0.167265 0.385143 6 0.125800e+01 0.099682 0.229525 7 0.121944e+01 0.086159 0.198389 8 0.119223e+01 0.076360 0.175826 9 0.113466e+01 0.054866 0.126333 10 0.110485e+01 0.043305 0.099714 11 0.108058e+01 0.033659 0.077502 12 0.105517e+01 0.023324 0.053706 0.100000e+01 0.000000 0.000000 0.472519e+08 7.674419 17.671002 0.416322e+06 5.619429 12.939213 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -384.3561826 0. 0. 0. 3.391E-9 6.299E-6 0.1366649 0.1454339 -384.2107487 -384.2098045 -384.253459 C01 [X(C6H9O2)] 0.0616952 0.4901633 0.3703408 0.0043495 0.3775303 0.0042516 0.195255 -0.4363769 0.0031022 -0.0098213 -0.0469908 -0.0612154 0.1312069 -0.4326463 0.1308626 -0.0283994 0.1701657 0.0531058 0.2777326 -0.1603411 0.0830024 1.2305963 -0.3974625 -0.2642686 -0.5373097 0.3135718 0.1025243 -0.8999249 0.3784596 0.1587366 0.1315476 0.1449003 0.0380465 0.0288598 -0.1672137 -0.1001173 0.1919403 -0.0383056 0.0054439 -0.3384831 -0.2486312 -0.0226255 -0.0169588 0.1907449 -0.0070163 0.0239131 0.0150187 -0.0434647 0.2546738 0.0485432 0.0047692 -0.0441433 0.3209489 0.0084743 0.0137316 -0.0245324 0.0321978 0.0776418 -0.009125 -0.0031098 -0.0052745 0.0833356 0.0029018 -0.007991 0.0461505 0.1396898 0.1010816 0.000999 -0.0188829 0.0124906 0.1264068 0.0024379 -0.01329 -0.008744 0.1289264 0.1209578 0.0070061 -0.0045238 -0.012353 0.0984279 0.0074304 -0.0016021 0.0139712 0.1216116 0.0853615 -0.0034725 -0.0020997 -0.0009542 0.0547884 0.0010326 -0.0316513 -0.0072477 0.1347036 0.0721699 0.0107948 -0.000099 0.0094823 0.095543 0.0014083 0.0108665 -0.0039808 0.1221095 -1.5594746 0.2323656 0.1306932 0.1706364 -0.4434774 -0.0289526 0.2439813 -0.0965737 -0.3281887 1.1136792 0.1778268 0.0116263 0.4632665 0.3024863 -0.0156831 0.0382716 0.0029141 0.257703 -0.1454824 0.1918654 0.0004501 -0.0159468 0.2222215 -0.0243691 0.1858827 -0.0612412 0.0964798 -0.7796577 -0.0889536 -0.0065484 -0.2103659 -0.5749817 -0.0116593 -0.0268982 -0.0150617 -0.4636421 0.2475487 -0.0073792 0.0063322 -0.0074116 0.3199357 0.0140905 0.0321591 0.0160182 0.3098748 0.2522832 -0.0041613 -0.0048739 -0.0008735 0.3234731 -0.0087103 -0.0273 -0.0095136 0.3060317 102.288347|-1.6866736|85.0092054|0.9771459|-1.0380013|50.8541612 0.000000170 -0.000000630 -0.000002188 -0.000000386 -0.000000640 -0.000005397 -0.000003774 0.000008027 0.000009850 -0.000003793 0.000003577 0.000000507 0.000000096 -0.000001430 0.000001405 -0.000000819 -0.000000526 0.000000459 0.000001237 -0.000000106 0.000000627 0.000000170 0.000000976 0.000003318 -0.000004260 -0.000001367 -0.000005537 -0.000000657 -0.000001472 -0.000001774 0.000000619 -0.000001359 0.000000385 -0.000003265 0.000008324 0.000002331 0.000003387 -0.000024593 -0.000003931 0.000000327 -0.000004789 -0.000002566 0.000010727 0.000027082 0.000006220 0.000001677 -0.000005236 -0.000002371 -0.000001455 -0.000005836 -0.000001337 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;7;8;9;10;11;13;14;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.2992,-.6373,-.0131;-1.0666,-1.2764,.0091;.1597,-.5014,.0683;.0465,.9437,.0127;-1.1908,1.5317,-.0163;-2.3577,.7471,-.0502;-3.2035,-1.2283,-.0173;-.9653,-2.353,.0485;.9568,1.5282,.0212;-1.2708,2.6094,-.0351;-3.321,1.2373,-.088;1.3077,-1.1588,-.1745;2.1078,-.5837,-.0829;-.1914,-.6164,1.2163;3.4511,.4452,.0213;4.0616,.3632,.7632;4.004,.5334,-.7641;