Gaussian 09 GINC-G1NODER29 G1JESUS TitleCard Required ES64L-G09RevD.01 24-Nov-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 24 24 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p opt freq b3lyp/6-31G* scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 150.11309999999997 0 2 AuxInfo=1/0/N:6,7,21,17,19,15,16,5,14,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24nC3O1NHC3CCHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s3;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;/rC:.0034,-.3727,-.1139;-.7026,-1.2983,.2683;1.3545,-.4445,-.2973;1.7905,.3808,-.6906;-.6302,1.0302,-.2977;-.2516,1.9268,.8828;-2.1376,.9221,-.4844;.8311,2.044,.9801;-.7037,2.917,.7766;-.6311,1.4682,1.8049;-2.391,.2917,-1.3398;-2.576,.4705,.4108;-2.5725,1.9146,-.6299;2.2194,-1.5463,-.1186;3.5683,-1.3537,-.4611;1.803,-2.7898,.3822;4.4897,-2.3853,-.3037;3.8913,-.3905,-.8512;2.7398,-3.8138,.5331;.7659,-2.944,.6426;4.0809,-3.6248,.1953;5.529,-2.218,-.5735;2.4079,-4.7734,.9208;4.7985,-4.431,.3181; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3478775.1.iqtc09bis.q/Gau-62055.inp" -scrdir="/scratch/3478775.1.iqtc09bis.q/" mem=3GB nprocshared=8 #p opt freq b3lyp/6-31G* scrf=(smd,solvent=toluene) nosymm cphf=conver 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=32201,71=1,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=32205,71=1,72=13,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 16 14 1 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 1 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 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 3 3 5 5 6 6 6 7 7 7 14 14 15 15 16 16 17 17 19 19 21 2 3 5 4 14 6 7 8 9 10 11 12 13 15 16 17 18 19 20 21 22 21 23 24 1.2252 1.3653 1.5503 1.0129 1.4121 1.5299 1.5228 1.0934 1.0937 1.0975 1.0925 1.0943 1.0933 1.405 1.4037 1.3921 1.0882 1.396 1.0804 1.3973 1.0867 1.3958 1.0869 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 1 1 6 5 5 5 8 8 9 5 5 5 11 11 12 3 3 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 1 1 1 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 3 5 5 4 14 14 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 124.9142 119.0196 115.8537 115.8012 129.0589 114.9152 109.7409 110.7835 112.4058 112.1176 110.6914 108.5353 108.719 108.2057 108.4763 111.5045 108.9979 110.2213 108.0281 109.1102 108.917 116.7563 123.6908 119.5512 120.4125 119.5859 120.0016 119.2952 119.8098 120.8948 120.2756 119.3901 120.3342 121.2817 118.762 119.9562 119.1836 120.36 120.4563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 2 2 3 3 1 1 4 4 1 1 1 7 7 7 1 1 1 6 6 6 3 3 16 16 3 3 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 3 5 5 5 5 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 4 14 4 14 6 7 6 7 15 16 15 16 8 9 10 8 9 10 11 12 13 11 12 13 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 175.1176 0.8971 -10.2539 175.5255 102.6802 -22.0246 -72.2836 163.0116 176.2778 -4.1887 2.0149 -178.4515 59.284 -179.128 -60.1855 -176.955 -55.367 63.5755 -57.704 61.4692 -179.0446 179.1172 -61.7097 57.7766 179.4065 -0.5605 -0.1473 179.8857 -179.4166 0.766 0.1045 -179.7128 0.1015 -179.9749 -179.9317 -0.008 -0.0172 -179.9482 179.7981 -0.1329 -0.013 179.9578 -179.936 0.0348 -0.0291 -179.9999 179.9011 -0.0697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 144 0.10000e-02 0.10000e-05 F 24 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=131 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. NBasis= 204 RedAO= T EigKep= 4.66D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 22 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00129 0.00430 0.00748 0.01176 0.01325 0.01528 0.02010 0.02073 0.02113 0.02127 0.02132 0.02137 0.02145 0.02164 0.02171 0.04819 0.06809 0.06942 0.07197 0.07353 0.15241 0.15887 0.15984 0.16000 0.16001 0.16003 0.16028 0.16048 0.16095 0.16217 0.16475 0.16555 0.21998 0.22018 0.23049 0.23304 0.24532 0.24883 0.25611 0.29432 0.30250 0.33915 0.34046 0.34337 0.34366 0.34463 0.34633 0.35028 0.35177 0.35198 0.35247 0.35465 0.36369 0.39389 0.41705 0.42250 0.42856 0.45209 0.45645 0.46226 0.46360 0.46732 0.55349 0.64631 0.92439 -3.56143660e-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 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 2.34195 2.62505 2.76675 1.90946 2.65436 2.83529 2.81787 2.08035 2.06764 2.08177 2.06237 2.08021 2.08095 2.66042 2.65729 2.62927 2.05750 2.63665 2.04098 2.64042 2.05412 2.63743 2.05451 2.05296 2.13848 2.13180 2.01290 2.03583 2.25603 1.99123 2.14179 2.06551 2.07587 1.95792 1.93678 1.95811 1.87104 1.86677 1.86815 1.94487 1.93305 1.93384 1.90134 1.89733 1.85055 2.04239 2.16298 2.07779 2.10591 2.08594 2.09133 2.08601 2.08442 2.11276 2.10078 2.08288 2.09953 2.11897 2.07152 2.09270 2.07691 2.10206 2.10422 -3.11944 0.00578 0.02429 -3.13369 -3.10790 0.02868 0.03157 -3.11503 -3.09044 0.05801 0.03512 -3.09962 1.00920 3.10162 -1.09269 -2.12735 -0.03493 2.05393 0.02657 2.14614 -2.08844 -3.11983 -1.00027 1.04834 -3.13110 0.01260 0.00399 -3.13550 3.13116 -0.01102 -0.00345 3.13755 -0.00184 3.14069 3.13764 -0.00301 0.00081 -3.14032 -3.14018 0.00188 -0.00084 -3.14140 3.13980 -0.00076 0.00136 -3.14127 -3.14070 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00006 -0.00007 -0.00014 -0.00026 -0.00016 -0.00028 0.00009 0.00008 0.00008 0.00007 0.00037 0.00033 0.00033 0.00048 0.00045 0.00045 -0.00043 -0.00045 -0.00043 -0.00054 -0.00056 -0.00054 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -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 -0.00001 -0.00006 -0.00001 -0.00006 -0.00014 -0.00009 -0.00014 -0.00008 0.00007 0.00012 0.00003 0.00007 0.00021 0.00021 0.00022 0.00016 0.00016 0.00017 -0.00014 -0.00016 -0.00017 -0.00009 -0.00010 -0.00011 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 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 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 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 -0.00008 -0.00014 -0.00007 -0.00012 -0.00028 -0.00035 -0.00030 -0.00036 0.00016 0.00020 0.00011 0.00014 0.00058 0.00054 0.00055 0.00064 0.00061 0.00062 -0.00056 -0.00061 -0.00059 -0.00062 -0.00067 -0.00065 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 2.34195 2.62504 2.76674 1.90946 2.65436 2.83530 2.81786 2.08035 2.06764 2.08176 2.06237 2.08021 2.08095 2.66042 2.65729 2.62927 2.05750 2.63664 2.04098 2.64042 2.05412 2.63743 2.05451 2.05296 2.13847 2.13182 2.01289 2.03584 2.25602 1.99122 2.14179 2.06551 2.07587 1.95788 1.93677 1.95812 1.87104 1.86680 1.86815 1.94487 1.93306 1.93383 1.90130 1.89736 1.85056 2.04239 2.16298 2.07779 2.10591 2.08594 2.09133 2.08601 2.08442 2.11276 2.10078 2.08288 2.09953 2.11897 2.07152 2.09270 2.07691 2.10206 2.10422 -3.11952 0.00564 0.02422 -3.13381 -3.10818 0.02834 0.03127 -3.11539 -3.09028 0.05820 0.03522 -3.09948 1.00978 3.10217 -1.09214 -2.12672 -0.03433 2.05455 0.02601 2.14553 -2.08903 -3.12046 -1.00094 1.04769 -3.13108 0.01261 0.00397 -3.13552 3.13115 -0.01104 -0.00342 3.13758 -0.00185 3.14069 3.13763 -0.00302 0.00079 -3.14032 -3.14019 0.00188 -0.00082 -3.14139 3.13982 -0.00075 0.00135 -3.14127 -3.14072 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001657 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.967469e-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 3 3 5 5 6 6 6 7 7 7 14 14 15 15 16 16 17 17 19 19 21 2 3 5 4 14 6 7 8 9 10 11 12 13 15 16 17 18 19 20 21 22 21 23 24 1.2393 1.3891 1.4641 1.0104 1.4046 1.5004 1.4912 1.1009 1.0941 1.1016 1.0914 1.1008 1.1012 1.4078 1.4062 1.3914 1.0888 1.3953 1.08 1.3973 1.087 1.3957 1.0872 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 4 1 1 6 5 5 5 8 8 9 5 5 5 11 11 12 3 3 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 1 1 1 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 3 5 5 4 14 14 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 122.5261 122.1434 115.3304 116.6444 129.2609 114.0888 122.7156 118.3451 118.9387 112.1804 110.9696 112.1914 107.2026 106.9581 107.0368 111.4328 110.7556 110.8009 108.9385 108.7093 106.0289 117.0204 123.9298 119.0487 120.6599 119.5156 119.8244 119.5193 119.4285 121.0522 120.3659 119.3401 120.294 121.4079 118.6894 119.9027 118.998 120.4393 120.5627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 2 2 3 3 1 1 4 4 1 1 1 7 7 7 1 1 1 6 6 6 3 3 16 16 3 3 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 3 5 5 5 5 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 4 14 4 14 6 7 6 7 15 16 15 16 8 9 10 8 9 10 11 12 13 11 12 13 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 -178.7305 0.3309 1.3916 -179.547 -178.0696 1.6435 1.8088 -178.4781 -177.069 3.3237 2.012 -177.5953 57.8231 177.71 -62.6068 -121.8884 -2.0015 117.6817 1.5226 122.9645 -119.6587 -178.7532 -57.3113 60.0655 -179.3986 0.7218 0.2286 -179.6509 179.4022 -0.6316 -0.1976 179.7685 -0.1057 179.9482 179.7735 -0.1726 0.0464 -179.9269 -179.9192 0.1075 -0.0483 -179.9892 179.8973 -0.0436 0.0779 -179.9812 -179.949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0184135415 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:6,7,21,17,19,15,16,5,14,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24nC3O1NHC3CCHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s3;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;/rC:.0034,-.3727,-.114;-.7026,-1.2983,.2683;1.3545,-.4445,-.2972;1.7905,.3808,-.6906;-.6302,1.0302,-.2976;-.2516,1.9268,.8828;-2.1376,.9221,-.4844;.8311,2.044,.9801;-.7037,2.917,.7766;-.6311,1.4682,1.8049;-2.3909,.2917,-1.3398;-2.576,.4705,.4108;-2.5725,1.9146,-.6299;2.2194,-1.5463,-.1186;3.5683,-1.3537,-.4611;1.803,-2.7898,.3822;4.4897,-2.3853,-.3037;3.8913,-.3905,-.8512;2.7398,-3.8138,.5331;.7659,-2.944,.6426;4.0809,-3.6248,.1953;5.5289,-2.218,-.5735;2.4079,-4.7734,.9208;4.7985,-4.431,.3181; 0.000000 1.225226 0.000000 1.365344 2.297882 0.000000 2.023341 3.155000 1.012872 0.000000 1.550282 2.397380 2.472568 2.536855 0.000000 2.519158 3.313881 3.097563 3.005953 1.529893 0.000000 2.529354 2.748805 3.754621 3.970540 1.522790 2.536822 0.000000 2.778924 3.745582 2.845705 2.545167 2.189884 1.093359 3.495187 0.000000 3.480689 4.245784 4.085201 3.847854 2.172386 1.093725 2.761430 1.777419 0.000000 2.733809 3.165404 3.467000 3.643367 2.147701 1.097511 2.794397 1.774762 1.778087 0.000000 2.770758 2.822172 3.956915 4.232457 2.175315 3.491488 1.092454 4.339842 3.770710 3.790890 0.000000 2.763956 2.580370 4.097181 4.504100 2.145089 2.783205 1.094329 3.795794 3.102340 2.592600 1.769460 0.000000 3.483297 3.824406 4.593173 4.625127 2.159914 2.770385 1.093337 3.767399 2.544660 3.145903 1.780707 1.780093 0.000000 2.507562 2.957853 1.412085 2.055472 3.845837 4.378447 5.020959 4.003084 5.409890 4.573013 5.111229 5.229036 5.933088 0.000000 3.713656 4.333056 2.398838 2.494335 4.830809 5.211440 6.143029 4.594947 6.166093 5.543733 6.244340 6.468354 6.958415 1.405012 0.000000 3.054073 2.918177 2.482656 3.347255 4.579906 5.168988 5.482524 4.966683 6.245572 5.106868 5.481846 5.459476 6.503967 1.403743 2.426934 0.000000 4.920691 5.335551 3.687321 3.884194 6.154574 6.517799 7.408940 5.886615 7.500205 6.746727 7.455390 7.654354 8.274677 2.427440 1.392150 2.802152 0.000000 3.957227 4.814675 2.597163 2.243694 4.771632 5.053722 6.181020 4.318003 5.890955 5.564333 6.338046 6.645259 6.866091 2.160586 1.088239 3.411641 2.153464 0.000000 4.443884 4.271805 3.736475 4.471441 5.959195 6.482727 6.874135 6.177173 7.564499 6.393841 6.832849 6.828459 7.898650 2.416036 2.779799 1.396047 2.408868 3.868037 0.000000 2.786644 2.237156 2.734508 3.725827 4.315971 4.981717 4.964585 4.999840 6.043926 4.771836 4.936108 4.783317 6.030779 2.155388 3.406046 1.080418 3.882563 4.303561 2.159902 0.000000 5.224738 5.319749 4.217885 4.698512 6.641283 7.075556 7.733449 6.581235 8.125635 7.122709 7.718833 7.818669 8.696791 2.807853 2.419062 2.433277 1.397275 3.404745 1.395805 3.413662 0.000000 5.843620 6.355017 4.543988 4.554531 6.968626 7.260500 8.285169 6.530561 8.187632 7.562497 8.343285 8.595710 9.094791 3.407552 2.145662 3.888808 1.086699 2.469601 3.398576 4.969206 2.160329 0.000000 5.120378 4.709254 4.618748 5.435411 6.663059 7.208789 7.421224 6.997623 8.297292 6.998224 7.334430 7.252356 8.481646 3.395577 3.866646 2.142527 3.396471 4.954879 1.086870 2.473908 2.155135 4.301636 0.000000 6.296783 6.330750 5.303988 5.763612 7.724937 8.139029 8.798257 7.622606 9.191180 8.154275 8.760177 8.855269 9.772279 3.894107 3.404493 3.416209 2.160237 4.303043 2.159930 4.310314 1.086258 2.495134 2.489130 0.000000 2.6300538 0.4557894 0.4093253 -10.18981 -10.18904 -10.18630 -10.18388 -10.18251 -10.18091 -10.17290 -1.03888 -0.94038 -0.84353 -0.79345 -0.74371 -0.73987 -0.68704 -0.64481 -0.61492 -0.58555 -0.55520 -0.52800 -0.48590 -0.46944 -0.44651 -0.43959 -0.43320 -0.42708 -0.42098 -0.41105 -0.39476 -0.38844 -0.36407 -0.36181 -0.35601 -0.34489 -0.34179 -0.30448 -0.26017 -0.24902 -0.22295 -0.20796 -0.00580 0.00137 0.05311 0.08249 0.10303 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2.49668 2.54318 2.58417 2.59932 2.63285 2.65710 2.68232 2.71536 2.73163 2.74023 2.75767 2.80109 2.85276 2.95061 2.98014 3.03687 3.30369 3.42950 4.06704 4.09063 4.11069 4.11963 4.15793 4.20860 4.30950 4.32936 4.33370 4.43643 4.52990 4.72353 -19.11853 -14.37396 -10.28948 -10.23469 -10.20044 -10.18976 -10.18906 -10.18634 -10.18429 -10.18243 -10.18082 -10.17316 -1.03578 -0.93916 -0.84308 -0.77873 -0.74353 -0.73918 -0.68464 -0.64261 -0.61424 -0.57970 -0.55183 -0.52559 -0.48518 -0.45884 -0.44083 -0.43656 -0.43155 -0.42277 -0.41654 -0.40973 -0.39179 -0.38304 -0.36217 -0.36018 -0.35436 -0.34219 -0.33948 -0.30194 -0.24920 -0.24825 -0.21710 -0.07390 -0.00077 0.00158 0.05734 0.08364 0.10377 0.11807 0.14994 0.15956 0.16460 0.16729 0.17038 0.17657 0.19129 0.19927 0.20117 0.21191 0.22492 0.24933 0.25195 0.28414 0.30596 0.32466 0.33181 0.34872 0.36543 0.40829 0.48887 0.50435 0.51761 0.52326 0.54063 0.54418 0.54963 0.57041 0.57423 0.58305 0.59507 0.59669 0.59919 0.61443 0.61806 0.61965 0.62895 0.65402 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AuxInfo=1/0/N:6,7,21,17,19,15,16,5,14,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24nC3O1NHC3CCHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s3;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;/rC:-.1402,-.5326,.0368;-.7849,-1.5859,-.0657;1.2465,-.5103,.1153;1.6801,.3967,.217;-.7912,.7781,.0808;-.0216,2.0635,.1623;-2.2808,.8305,.0361;.6808,2.1812,-.6772;-.6956,2.9252,.1436;.5698,2.1363,1.0888;-2.7141,-.1704,0;-2.679,1.3608,.9147;-2.6259,1.3968,-.843;2.1555,-1.5809,.0918;3.5183,-1.2665,.2535;1.7816,-2.9242,-.0897;4.4849,-2.267,.23;3.8158,-.2295,.4003;2.7641,-3.9146,-.1101;.7375,-3.1727,-.2107;4.1153,-3.602,.0471;5.531,-2,.3562;2.46,-4.9486,-.2525;4.869,-4.3842,.0287; 0.000000 1.239304 0.000000 1.389114 2.305817 0.000000 2.051720 3.176092 1.010445 0.000000 1.464099 2.368585 2.411120 2.504294 0.000000 2.601765 3.735363 2.869602 2.382637 1.500370 0.000000 2.537754 2.843819 3.774384 3.988684 1.491151 2.576774 0.000000 2.923783 4.088276 2.862231 2.232164 2.170289 1.100871 3.332272 0.000000 3.503728 4.516908 3.946543 3.470237 2.150175 1.094147 2.629081 1.766790 0.000000 2.955267 4.125959 2.899989 2.240301 2.171004 1.101626 3.307430 1.770013 1.765513 0.000000 2.599589 2.393718 3.976919 4.436041 2.145674 3.502334 1.091360 4.185053 3.698420 4.158242 0.000000 3.286506 3.637598 4.421503 4.518642 2.144456 2.849814 1.100798 3.807275 2.641193 3.344609 1.783995 0.000000 3.267337 3.590285 4.421691 4.545964 2.145322 2.870098 1.101193 3.402550 2.652503 3.806792 1.781764 1.758922 0.000000 2.524330 2.944704 1.404626 2.037781 3.774661 4.245718 5.049630 4.113328 5.332560 4.162424 5.070665 5.718673 5.709873 0.000000 3.737626 4.326846 2.398279 2.479214 4.773033 4.860862 6.170392 4.561185 5.944673 4.579314 6.333147 6.763570 6.785776 1.407834 0.000000 3.070667 2.894560 2.480982 3.336595 4.511666 5.309589 5.533213 5.255671 6.356586 5.335337 5.272839 6.266319 6.218064 1.406176 2.425240 0.000000 4.943326 5.321839 3.685911 3.868107 6.093582 6.250286 7.443523 5.922896 7.335093 5.954349 7.501612 8.059187 8.070808 2.432198 1.391350 2.800304 0.000000 3.984178 4.819123 2.600216 2.233132 4.726717 4.476631 6.198746 4.098887 5.510956 4.075211 6.542474 6.706399 6.759184 2.162817 1.088785 3.411666 2.151311 0.000000 4.460346 4.245052 3.734066 4.457528 5.890510 6.600894 6.927385 6.466905 7.669213 6.547186 6.636452 7.649031 7.602670 2.420218 2.777271 1.395253 2.406436 3.866048 0.000000 2.793160 2.203748 2.730161 3.716468 4.246222 5.304013 5.019615 5.374496 6.274030 5.468270 4.579491 5.787171 5.708979 2.153191 3.403181 1.080041 3.880335 4.302498 2.160515 0.000000 5.246942 5.299924 4.218193 4.684965 6.577232 7.016053 7.781832 6.765075 8.109154 6.825232 7.643224 8.458384 8.439429 2.815607 2.419442 2.433970 1.397253 3.404181 1.395667 3.414674 0.000000 5.866622 6.343508 4.542430 4.537936 6.911129 6.883386 8.314913 6.486522 7.941859 6.500690 8.453179 8.888782 8.916915 3.411608 2.144652 3.887248 1.086995 2.465473 3.396788 4.967259 2.160130 0.000000 5.132872 4.676783 4.615931 5.422320 6.593700 7.449841 7.480455 7.360763 8.491883 7.454412 7.047489 8.220764 8.153516 3.398992 3.864442 2.141298 3.394649 4.953220 1.087199 2.474444 2.154714 4.300607 0.000000 6.318756 6.309177 5.304417 5.749925 7.660913 8.093723 8.849423 7.819465 9.187221 7.881856 8.675271 9.526900 9.505423 3.901981 3.405149 3.417248 2.161155 4.302204 2.161029 4.312081 1.086378 2.495961 2.490080 0.000000 2.5342436 0.4724828 0.4003986 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= 203 203 203 203 203 MxSgAt= 24 MxSgA2= 24. 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. NBasis= 204 RedAO= T EigKep= 4.65D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 203 203 203 203 203 MxSgAt= 24 MxSgA2= 24. 1 0.7543 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 O N H C C C H H H H H H C C C C H C H C H H H 13 17 14 1 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.00613 0.01173 -0.00424 -0.00022 0.23601 -0.01073 -0.00423 0.00404 0.00459 0.02390 0.00349 0.02159 0.00330 -0.00153 0.00063 0.00066 -0.00054 -0.00009 -0.00063 -0.00012 0.00076 0.00003 0.00007 -0.00010 -6.89215 -7.11314 -1.36843 -1.00343 265.32076 -12.06623 -4.75540 18.07697 20.52453 106.81419 15.59927 96.48985 14.73187 -1.71884 0.71062 0.74078 -0.61174 -0.41776 -0.71083 -0.54718 0.85317 0.14585 0.30209 -0.43485 -2.45929 -2.53815 -0.48829 -0.35805 94.67304 -4.30553 -1.69684 6.45031 7.32366 38.11396 5.56621 34.42998 5.25670 -0.61332 0.25357 0.26433 -0.21828 -0.14907 -0.25364 -0.19525 0.30443 0.05204 0.10779 -0.15516 -2.29898 -2.37269 -0.45646 -0.33471 88.50148 -4.02486 -1.58623 6.02983 6.84625 35.62938 5.20336 32.18555 4.91402 -0.57334 0.23704 0.24710 -0.20406 -0.13935 -0.23711 -0.18252 0.28459 0.04865 0.10077 -0.14505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.008807 -0.136331 -0.023189 0.012011 -0.271923 -0.015463 0.032492 0.001535 -0.009118 -0.008044 0.009391 0.010379 0.014420 0.003415 -0.000924 -0.000457 0.001718 0.002025 0.001369 -0.000272 -0.002909 0.000493 -0.000017 0.000119 0.052968 0.196103 -0.017868 -0.002201 -0.185208 -0.008268 -0.017906 -0.004657 0.009252 -0.004994 -0.005461 -0.006965 -0.005605 0.001892 -0.002367 -0.000123 0.001016 -0.000701 0.001519 0.002166 -0.002144 -0.000012 0.000554 0.000240 -0.044161 -0.059772 0.041056 -0.009810 0.457131 0.023731 -0.014586 0.003122 -0.000134 0.013038 -0.003931 -0.003414 -0.008815 -0.005307 0.003291 0.000581 -0.002734 -0.001324 -0.002888 -0.001894 0.005054 -0.000481 -0.000537 -0.000359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.019955 -0.071484 -0.011690 -0.006280 0.236354 0.004004 0.009367 0.007488 -0.001876 0.002184 0.009428 0.004137 -0.010042 -0.003091 -0.000755 0.000799 -0.001077 -0.000891 -0.001278 -0.002509 -0.000602 -0.000558 -0.000717 -0.000884 -0.010779 -0.074123 -0.001076 -0.001011 -0.430009 -0.000562 -0.009728 0.011150 -0.002008 -0.000677 0.009417 -0.005070 0.001178 0.000071 0.002515 0.005074 -0.000727 -0.000319 -0.000701 0.000036 0.000930 -0.000014 0.000125 0.000181 0.015389 0.183370 -0.002740 -0.000408 -0.511100 0.010640 -0.003330 0.006925 0.012207 0.003761 0.003668 -0.003173 -0.001450 -0.003174 0.002496 0.002865 -0.001179 -0.000062 -0.001365 -0.001211 0.002638 -0.000055 -0.000234 -0.000041 0.2122 -0.1059 0.9715 0.9328 0.3184 -0.169 -0.2914 0.942 0.1664 -0.0482 -0.0137 0.0619 -6.467 -1.834 8.301 -2.308 -0.654 2.962 -2.157 -0.612 2.769 1 C 13 0.7039 -0.1948 0.683 0.6775 0.473 -0.5633 -0.2134 0.8592 0.465 -0.1885 -0.1246 0.3131 13.638 9.017 -22.655 4.866 3.218 -8.084 4.549 3.008 -7.557 2 O 17 0.7798 0.625 0.0346 -0.6259 0.7793 0.0294 -0.0086 -0.0446 0.999 -0.0326 -0.0086 0.0412 -1.258 -0.331 1.589 -0.449 -0.118 0.567 -0.419 -0.11 0.53 3 N 14 0.0788 0.1162 0.9901 0.3453 0.9285 -0.1364 0.9352 -0.3526 -0.0331 -0.0099 -0.0045 0.0144 -5.303 -2.388 7.691 -1.892 -0.852 2.744 -1.769 -0.797 2.566 4 H 1 0.8873 0.0788 0.4544 -0.2675 0.8905 0.3679 -0.3757 -0.448 0.8113 -0.4712 -0.4674 0.9385 -63.224 -62.715 125.939 -22.56 -22.378 44.938 -21.089 -20.919 42.009 5 C 13 0.8504 -0.5069 0.1409 0.5259 0.8115 -0.2547 0.0148 0.2907 0.9567 -0.0179 -0.009 0.027 -2.408 -1.209 3.617 -0.859 -0.432 1.291 -0.803 -0.403 1.207 6 C 13 -0.0929 0.9195 0.382 0.2489 -0.3501 0.903 0.9641 0.1789 -0.1963 -0.0202 -0.016 0.0362 -2.715 -2.144 4.859 -0.969 -0.765 1.734 -0.906 -0.715 1.621 7 C 13 -0.6641 0.7242 0.1857 -0.402 -0.5553 0.7281 0.6304 0.4089 0.6599 -0.0097 -0.0083 0.0181 -5.201 -4.437 9.638 -1.856 -1.583 3.439 -1.735 -1.48 3.215 8 H 1 0.8877 -0.1841 0.422 -0.4497 -0.5435 0.7088 -0.0989 0.819 0.5653 -0.0097 -0.0082 0.0179 -5.167 -4.386 9.552 -1.844 -1.565 3.408 -1.723 -1.463 3.186 9 H 1 0.8518 -0.5119 0.1113 0.5238 0.8366 -0.1606 -0.0109 0.195 0.9807 -0.0094 -0.0043 0.0138 -5.04 -2.32 7.36 -1.798 -0.828 2.626 -1.681 -0.774 2.455 10 H 1 -0.5326 0.7755 0.3391 -0.1865 -0.4984 0.8467 0.8256 0.3877 0.4101 -0.0103 -0.0082 0.0185 -5.512 -4.356 9.868 -1.967 -1.554 3.521 -1.839 -1.453 3.292 11 H 1 -0.0736 0.8913 0.4475 0.3953 -0.3859 0.8336 0.9156 0.2382 -0.3239 -0.0089 -0.0043 0.0132 -4.749 -2.32 7.069 -1.695 -0.828 2.522 -1.584 -0.774 2.358 12 H 1 0.2971 0.7943 0.53 -0.2512 -0.4705 0.8459 0.9212 -0.3844 0.0597 -0.0103 -0.0084 0.0187 -5.511 -4.46 9.97 -1.966 -1.591 3.558 -1.838 -1.488 3.326 13 H 1 0.1113 0.3824 0.9173 0.6743 0.6489 -0.3524 0.73 -0.6578 0.1856 -0.0066 4.0E-4 0.0062 -0.889 0.054 0.834 -0.317 0.019 0.298 -0.296 0.018 0.278 14 C 13 0.4931 0.7627 -0.4184 0.7978 -0.5883 -0.1321 0.3468 0.2687 0.8986 -0.0042 -8.0E-4 0.005 -0.567 -0.105 0.672 -0.202 -0.038 0.24 -0.189 -0.035 0.224 15 C 13 -0.6654 -0.2751 0.694 -0.4674 0.8784 -0.0999 0.5821 0.3908 0.713 -0.0054 -9.0E-4 0.0063 -0.727 -0.117 0.845 -0.26 -0.042 0.301 -0.243 -0.039 0.282 16 C 13 0.2013 0.3059 0.9305 0.5643 0.7402 -0.3655 0.8006 -0.5987 0.0236 -0.0033 8.0E-4 0.0025 -0.44 0.104 0.336 -0.157 0.037 0.12 -0.147 0.035 0.112 17 C 13 0.1641 0.293 0.9419 0.2415 0.9139 -0.3263 0.9564 -0.281 -0.0792 -0.0014 -9.0E-4 0.0023 -0.746 -0.488 1.234 -0.266 -0.174 0.44 -0.249 -0.163 0.412 18 H 1 0.214 0.3066 0.9275 0.7388 0.5703 -0.359 -0.639 0.7621 -0.1045 -0.0035 7.0E-4 0.0028 -0.47 0.097 0.373 -0.168 0.035 0.133 -0.157 0.032 0.124 19 C 13 0.4714 0.4439 0.7621 0.7224 0.3013 -0.6224 -0.5059 0.8439 -0.1787 -0.0026 -0.0013 0.0039 -1.375 -0.72 2.095 -0.491 -0.257 0.747 -0.459 -0.24 0.699 20 H 1 0.6961 0.6653 -0.27 0.7136 -0.6824 0.1583 0.0789 0.3029 0.9498 -0.0038 -0.0021 0.006 -0.516 -0.285 0.801 -0.184 -0.102 0.286 -0.172 -0.095 0.267 21 C 13 0.1963 0.3268 0.9245 0.5059 0.7739 -0.381 0.84 -0.5425 0.0134 -5.0E-4 -3.0E-4 9.0E-4 -0.269 -0.186 0.455 -0.096 -0.066 0.162 -0.09 -0.062 0.152 22 H 1 0.1698 0.2989 0.9391 0.8166 0.4907 -0.3038 -0.5516 0.8185 -0.1608 -6.0E-4 -5.0E-4 0.0011 -0.314 -0.264 0.578 -0.112 -0.094 0.206 -0.105 -0.088 0.193 23 H 1 7.72602444e-01 1.00548086e+00 -1.93633724e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 8 7 1 6 6 6 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.008868602 0.022078019 -0.005816819 -0.000243608 -0.007308680 -0.000904049 0.004956389 -0.001752579 -0.002495526 -0.001132972 0.001077200 0.000856522 -0.007470848 -0.026020289 0.031622855 0.003984650 0.001631322 -0.018855852 0.013415849 0.006835700 -0.010764541 0.001604147 0.000799700 0.002075340 -0.000343613 0.001805838 0.001646652 -0.000355966 0.000262504 0.002578079 -0.002075829 -0.001122531 -0.000603265 -0.002154336 -0.000487454 0.001262566 -0.002116121 0.001039018 -0.000063039 -0.000094875 0.002268418 -0.000682318 0.000572006 -0.001130032 0.000256213 0.000374453 -0.000677673 0.000130673 -0.000308036 0.000071619 -0.000029676 0.000064803 0.000022394 0.000045446 0.000164353 0.000458243 -0.000250390 -0.000090349 0.000294305 -0.000014544 0.000005147 -0.000039999 -0.000004121 0.000093351 -0.000048851 -0.000012013 -0.000014263 -0.000038184 0.000020547 0.000034270 -0.000018008 0.000001260 0.031622855 0.006653790 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 0.7548 0.7557 0.7560 0.7561 0.7561 0.7562 0.7562 0.7562 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 0.7563 open 1 1 1 -518.276732607014 -518.276732960568 -0.000000353554 -518.276732965661 -0.000000005093 -518.276732965695 -0.000000000034 -518.276732965945 -0.000000000251 -518.276732965960 -0.000000000015 -518.276732965966 -0.000000000006 -518.276732966 7 0.7563 5.132642632168e+02 -2.503391435623e+03 8.220339259710e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 146302 IEndB= 146302 NGot= 402653184 MDV= 402565343 LenX= 402565343 LenY= 402523286 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. 0.7563 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 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 O N H C C C H H H H H H C C C C H C H C H H H 13 17 14 1 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.02635 0.02056 0.00449 -0.00082 0.09586 -0.02226 -0.02336 0.01682 0.00047 0.01841 0.00045 0.01923 0.02034 -0.00336 0.00214 0.00190 -0.00158 -0.00029 -0.00164 -0.00027 0.00226 0.00012 0.00013 -0.00032 -29.61757 -12.46214 1.45217 -3.66122 107.76450 -25.02321 -26.26476 75.18656 2.08837 82.30903 2.01162 85.94615 90.90451 -3.77435 2.40861 2.14042 -1.77561 -1.31540 -1.84804 -1.18585 2.54407 0.54846 0.58480 -1.42626 -10.56829 -4.44680 0.51817 -1.30641 38.45305 -8.92890 -9.37192 26.82843 0.74518 29.36991 0.71780 30.66772 32.43699 -1.34678 0.85945 0.76376 -0.63358 -0.46937 -0.65943 -0.42314 0.90779 0.19570 0.20867 -0.50892 -9.87936 -4.15692 0.48439 -1.22125 35.94637 -8.34684 -8.76098 25.07954 0.69660 27.45534 0.67100 28.66855 30.32248 -1.25899 0.80343 0.71397 -0.59228 -0.43877 -0.61644 -0.39556 0.84861 0.18295 0.19507 -0.47575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.002284 -0.294753 -0.050632 0.007892 -0.450658 -0.008185 0.008352 0.002884 -0.007420 0.001294 0.011045 0.009799 0.009078 0.008334 -0.007603 -0.008772 0.004580 0.001636 0.004938 0.000863 -0.009640 0.000465 0.000398 0.000212 0.029555 -0.281563 -0.054174 -0.000950 -0.446727 0.005324 -0.015143 0.002966 0.013569 0.002561 -0.003840 -0.004847 -0.004627 0.006181 -0.009778 -0.008235 0.004208 -0.000154 0.004355 0.002247 -0.009791 0.000216 0.000426 0.000241 -0.031839 0.576317 0.104807 -0.006942 0.897385 0.002861 0.006791 -0.005850 -0.006148 -0.003855 -0.007206 -0.004952 -0.004452 -0.014515 0.017380 0.017007 -0.008788 -0.001482 -0.009293 -0.003110 0.019431 -0.000682 -0.000825 -0.000452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.006211 0.009364 -0.006357 0.001371 0.001297 0.010595 -0.001991 0.010100 0.001281 0.009252 0.006255 -0.006569 -0.006564 -0.003286 -0.000918 -0.002201 -0.001082 0.000139 -0.001471 -0.003232 -0.000846 -0.000580 -0.001024 -0.001898 0.001252 -0.035770 -0.010775 0.000977 -0.041774 0.000155 0.000084 -0.004802 -0.000036 0.006267 0.000655 -0.006431 0.006976 0.001731 -0.002673 -0.002368 0.001095 0.000290 0.001117 -0.000191 -0.002862 0.000037 -0.000008 -0.000156 0.002448 -0.075842 -0.011018 0.000460 -0.058788 0.000693 -0.000991 -0.003708 0.000723 0.005291 0.000376 0.003700 -0.004111 0.002023 -0.003057 -0.003431 0.001399 0.000132 0.001429 0.000422 -0.003439 0.000050 0.000052 -0.000102 -0.0444 -0.0442 0.998 0.9767 0.2081 0.0527 -0.21 0.9771 0.0339 -0.032 0.001 0.031 -4.295 0.138 4.157 -1.532 0.049 1.483 -1.433 0.046 1.386 1 C 13 0.878 -0.4785 -0.0056 0.4768 0.8737 0.0967 -0.0414 -0.0876 0.9953 -0.2996 -0.2849 0.5845 21.681 20.612 -42.293 7.736 7.355 -15.091 7.232 6.875 -14.107 2 O 17 0.6118 0.7856 0.0923 0.7883 -0.6152 0.0114 -0.0657 -0.0658 0.9957 -0.0604 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H 1 0.6969 -0.2708 -0.6641 -0.3278 0.7033 -0.6308 0.6379 0.6573 0.4013 -0.0083 -0.0065 0.0148 -4.415 -3.467 7.881 -1.575 -1.237 2.812 -1.473 -1.156 2.629 10 H 1 0.0052 -0.1191 0.9929 -0.3442 0.932 0.1136 0.9389 0.3424 0.0362 -0.0072 -0.0061 0.0134 -3.867 -3.257 7.124 -1.38 -1.162 2.542 -1.29 -1.086 2.376 11 H 1 -0.0046 -0.7061 0.7081 0.4933 0.6144 0.6158 0.8699 -0.3521 -0.3455 -0.0086 -0.0064 0.015 -4.588 -3.421 8.01 -1.637 -1.221 2.858 -1.531 -1.141 2.672 12 H 1 -0.0287 0.6905 0.7227 0.5262 0.6251 -0.5764 0.8499 -0.3638 0.3813 -0.0087 -0.0064 0.015 -4.619 -3.394 8.013 -1.648 -1.211 2.859 -1.541 -1.132 2.673 13 H 1 -0.0892 -0.1089 0.99 0.5772 0.8044 0.1405 0.8117 -0.584 0.0089 -0.0149 0.0042 0.0107 -1.999 0.56 1.438 -0.713 0.2 0.513 -0.667 0.187 0.48 14 C 13 0.3952 0.9084 0.1368 0.9132 -0.4046 0.0487 -0.0996 -0.1057 0.9894 -0.0106 -0.0073 0.018 -1.427 -0.985 2.412 -0.509 -0.351 0.861 -0.476 -0.328 0.805 15 C 13 0.722 0.6771 0.1424 -0.6875 0.7253 0.0369 -0.0783 -0.1246 0.9891 -0.0113 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1.58795 1.72504 1.74753 1.78498 1.79629 1.82217 1.84180 1.84859 1.85755 1.87211 1.92516 1.92888 1.93062 1.95925 1.98116 1.99542 2.01677 2.05675 2.06219 2.10838 2.12022 2.12910 2.14958 2.16308 2.17478 2.21374 2.24885 2.29189 2.30199 2.31522 2.31726 2.33786 2.37102 2.39459 2.41076 2.46366 2.49848 2.53934 2.56041 2.60030 2.63424 2.65215 2.69357 2.70158 2.72654 2.74762 2.76567 2.84493 2.86961 2.96500 3.01783 3.10797 3.30535 3.43375 4.06103 4.09359 4.11747 4.12339 4.17147 4.21391 4.27406 4.33736 4.37113 4.44204 4.58883 4.73646 5.64960484e-01 1.66643446e+00 1.39091551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4360 4.2357 0.3535 4.4864 -64.5306 -68.3211 -73.5458 -2.2586 0.7813 0.8940 4.2686 0.4781 -4.7466 -2.2586 0.7813 0.8940 -237.9957 216.8581 -15.2252 -76.6485 76.7438 0.4218 -101.5113 88.0408 -8.2921 1.3087 -2495.1349 -1917.1093 -95.0715 809.1826 -8.0592 792.2992 14.7544 -38.9806 -3.7937 -741.8994 -511.0745 -391.8584 -3.3724 -19.4299 326.9805 0 -518.276733 0.756272 0. 0.750028 5.316E-9 4.814E-6 3.1735686,0.3554451,-3.5290137,-1.6792498,0.5808937,0.6646971 C01 [X(C10H12N1O1)] 0.5649605 1.6664345 0.1390916 -0.000000737 -0.000000240 0.000004801 0.000002084 -0.000006270 0.000004652 -0.000002986 0.000001820 -0.000004386 -0.000000751 0.000000728 -0.000006844 -0.000002698 -0.000006015 0.000000100 -0.000003272 -0.000000242 -0.000005368 -0.000001667 -0.000005480 -0.000003239 -0.000007359 -0.000002966 -0.000009701 -0.000007242 -0.000003179 -0.000008152 -0.000004703 0.000001676 -0.000008509 -0.000001096 -0.000007417 0.000003749 -0.000002937 -0.000005625 0.000000133 -0.000004632 -0.000008538 -0.000000788 0.000001565 -0.000000016 0.000004838 0.000001210 0.000004176 -0.000000525 0.000003545 0.000002706 0.000002481 0.000003000 0.000006517 -0.000000837 -0.000001101 0.000005677 -0.000005301 0.000005422 0.000002221 0.000007459 0.000003495 -0.000001959 0.000007758 0.000004879 0.000005688 0.000004525 0.000002567 0.000008760 -0.000002503 0.000007020 0.000001440 0.000010095 0.000006393 0.000006537 0.000005561 150.11309999999997 AuxInfo=1/0/N:6,7,21,17,19,15,16,5,14,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24nC3O1NHC3CCHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s3;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;/rC:-.1402,-.5326,.0368;-.7849,-1.5859,-.0657;1.2465,-.5103,.1153;1.6801,.3967,.217;-.7912,.7781,.0808;-.0216,2.0635,.1623;-2.2808,.8305,.0361;.6808,2.1812,-.6772;-.6956,2.9252,.1436;.5698,2.1363,1.0888;-2.7141,-.1704,0;-2.679,1.3608,.9147;-2.6259,1.3968,-.843;2.1555,-1.5809,.0918;3.5183,-1.2665,.2535;1.7816,-2.9242,-.0897;4.4849,-2.267,.23;3.8158,-.2295,.4003;2.7641,-3.9146,-.1101;.7375,-3.1727,-.2107;4.1153,-3.602,.0471;5.531,-2,.3562;2.46,-4.9486,-.2525;4.869,-4.3842,.0287; Gaussian 09 GINC-G1NODER29 G1JESUS Title Card Required ES64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:6,7,21,17,19,15,16,5,14,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24nC3O1NHC3CCHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s3;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;/rC:-.1402,-.5326,.0368;-.7849,-1.5859,-.0657;1.2465,-.5103,.1153;1.6801,.3967,.217;-.7912,.7781,.0808;-.0216,2.0635,.1623;-2.2808,.8305,.0361;.6808,2.1812,-.6772;-.6956,2.9252,.1436;.5698,2.1363,1.0888;-2.7141,-.1704,0;-2.679,1.3608,.9147;-2.6259,1.3968,-.843;2.1555,-1.5809,.0918;3.5183,-1.2665,.2535;1.7816,-2.9242,-.0897;4.4849,-2.267,.23;3.8158,-.2295,.4003;2.7641,-3.9146,-.1101;.7375,-3.1727,-.2107;4.1153,-3.602,.0471;5.531,-2,.3562;2.46,-4.9486,-.2525;4.869,-4.3842,.0287; Title Card Required Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 16 14 1 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 1 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -5.6000000 -4.5500000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3478775.1.iqtc09bis.q/Gau-62056.chk" 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 3 3 5 5 6 6 6 7 7 7 14 14 15 15 16 16 17 17 19 19 21 2 3 5 4 14 6 7 8 9 10 11 12 13 15 16 17 18 19 20 21 22 21 23 24 1.2393 1.3891 1.4641 1.0104 1.4046 1.5004 1.4912 1.1009 1.0941 1.1016 1.0914 1.1008 1.1012 1.4078 1.4062 1.3914 1.0888 1.3953 1.08 1.3973 1.087 1.3957 1.0872 1.0864 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 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 3 1 1 4 1 1 6 5 5 5 8 8 9 5 5 5 11 11 12 3 3 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 1 1 1 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 3 5 5 4 14 14 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 122.5261 122.1434 115.3304 116.6444 129.2609 114.0888 122.7156 118.3451 118.9387 112.1804 110.9696 112.1914 107.2026 106.9581 107.0368 111.4328 110.7556 110.8009 108.9385 108.7093 106.0289 117.0204 123.9298 119.0487 120.6599 119.5156 119.8244 119.5193 119.4285 121.0522 120.3659 119.3401 120.294 121.4079 118.6894 119.9027 118.998 120.4393 120.5627 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 5 5 2 2 3 3 1 1 4 4 1 1 1 7 7 7 1 1 1 6 6 6 3 3 16 16 3 3 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 3 5 5 5 5 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 4 14 4 14 6 7 6 7 15 16 15 16 8 9 10 8 9 10 11 12 13 11 12 13 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 -178.7305 0.3309 1.3916 -179.547 -178.0696 1.6435 1.8088 -178.4781 -177.069 3.3237 2.012 -177.5953 57.8231 177.71 -62.6068 -121.8884 -2.0015 117.6817 1.5226 122.9645 -119.6587 -178.7532 -57.3113 60.0655 -179.3986 0.7218 0.2286 -179.6509 179.4022 -0.6316 -0.1976 179.7685 -0.1057 179.9482 179.7735 -0.1726 0.0464 -179.9269 -179.9192 0.1075 -0.0483 -179.9892 179.8973 -0.0436 0.0779 -179.9812 -179.949 -0.0082 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|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 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum 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. 0.00051 0.00108 0.00339 0.00668 0.00736 0.00950 0.01191 0.01650 0.01732 0.01922 0.02198 0.02303 0.02539 0.02639 0.02676 0.02897 0.04878 0.05815 0.05909 0.05950 0.06081 0.11104 0.11551 0.12101 0.12177 0.12467 0.12482 0.12978 0.13482 0.13952 0.14222 0.14672 0.14957 0.17449 0.19119 0.19273 0.19545 0.19839 0.21047 0.22967 0.28625 0.29239 0.32041 0.32269 0.32342 0.32804 0.33803 0.33883 0.34710 0.35154 0.35443 0.35676 0.35907 0.36177 0.36296 0.37034 0.37872 0.41459 0.43062 0.45148 0.46662 0.47316 0.49799 0.51085 0.59294 0.75396 Angle between quadratic step and forces= 68.03 degrees. 1 2 0.00046760 0.00000020 0.00000019 0.00000000 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 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 2.34195 2.62505 2.76675 1.90946 2.65436 2.83529 2.81787 2.08035 2.06764 2.08177 2.06237 2.08021 2.08095 2.66042 2.65729 2.62927 2.05750 2.63665 2.04098 2.64042 2.05412 2.63743 2.05451 2.05296 2.13848 2.13180 2.01290 2.03583 2.25603 1.99123 2.14179 2.06551 2.07587 1.95792 1.93678 1.95811 1.87104 1.86677 1.86815 1.94487 1.93305 1.93384 1.90134 1.89733 1.85055 2.04239 2.16298 2.07779 2.10591 2.08594 2.09133 2.08601 2.08442 2.11276 2.10078 2.08288 2.09953 2.11897 2.07152 2.09270 2.07691 2.10206 2.10422 -3.11944 0.00578 0.02429 -3.13369 -3.10790 0.02868 0.03157 -3.11503 -3.09044 0.05801 0.03512 -3.09962 1.00920 3.10162 -1.09269 -2.12735 -0.03493 2.05393 0.02657 2.14614 -2.08844 -3.11983 -1.00027 1.04834 -3.13110 0.01260 0.00399 -3.13550 3.13116 -0.01102 -0.00345 3.13755 -0.00184 3.14069 3.13764 -0.00301 0.00081 -3.14032 -3.14018 0.00188 -0.00084 -3.14140 3.13980 -0.00076 0.00136 -3.14127 -3.14070 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00017 -0.00020 -0.00016 -0.00019 -0.00050 -0.00049 -0.00051 -0.00050 0.00041 0.00047 0.00038 0.00044 0.00096 0.00092 0.00095 0.00095 0.00091 0.00094 -0.00095 -0.00104 -0.00103 -0.00094 -0.00102 -0.00102 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00017 -0.00020 -0.00016 -0.00019 -0.00050 -0.00049 -0.00051 -0.00050 0.00041 0.00047 0.00038 0.00044 0.00096 0.00092 0.00095 0.00095 0.00091 0.00094 -0.00095 -0.00104 -0.00103 -0.00094 -0.00102 -0.00102 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 2.34195 2.62504 2.76674 1.90947 2.65436 2.83530 2.81786 2.08036 2.06764 2.08175 2.06237 2.08022 2.08094 2.66042 2.65728 2.62927 2.05750 2.63665 2.04098 2.64042 2.05412 2.63743 2.05451 2.05296 2.13847 2.13182 2.01290 2.03585 2.25601 1.99123 2.14179 2.06551 2.07587 1.95789 1.93678 1.95813 1.87103 1.86678 1.86816 1.94487 1.93306 1.93384 1.90126 1.89740 1.85056 2.04239 2.16298 2.07779 2.10591 2.08593 2.09134 2.08600 2.08443 2.11275 2.10078 2.08288 2.09953 2.11897 2.07152 2.09270 2.07691 2.10206 2.10422 -3.11961 0.00558 0.02413 -3.13387 -3.10840 0.02820 0.03106 -3.11553 -3.09003 0.05848 0.03550 -3.09918 1.01016 3.10255 -1.09174 -2.12641 -0.03403 2.05487 0.02562 2.14510 -2.08947 -3.12077 -1.00130 1.04732 -3.13106 0.01263 0.00397 -3.13552 3.13114 -0.01108 -0.00341 3.13755 -0.00185 3.14069 3.13763 -0.00301 0.00078 -3.14032 -3.14017 0.00191 -0.00082 -3.14139 3.13981 -0.00076 0.00136 -3.14126 -3.14072 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002292 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.637917e-09 Optimization completed on the basis of negligible forces. -- 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 3 3 5 5 6 6 6 7 7 7 14 14 15 15 16 16 17 17 19 19 21 2 3 5 4 14 6 7 8 9 10 11 12 13 15 16 17 18 19 20 21 22 21 23 24 1.2393 1.3891 1.4641 1.0104 1.4046 1.5004 1.4912 1.1009 1.0941 1.1016 1.0914 1.1008 1.1012 1.4078 1.4062 1.3914 1.0888 1.3953 1.08 1.3973 1.087 1.3957 1.0872 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 4 1 1 6 5 5 5 8 8 9 5 5 5 11 11 12 3 3 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 1 1 1 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 3 5 5 4 14 14 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 122.5261 122.1434 115.3304 116.6444 129.2609 114.0888 122.7156 118.3451 118.9387 112.1804 110.9696 112.1914 107.2026 106.9581 107.0368 111.4328 110.7556 110.8009 108.9385 108.7093 106.0289 117.0204 123.9298 119.0487 120.6599 119.5156 119.8244 119.5193 119.4285 121.0522 120.3659 119.3401 120.294 121.4079 118.6894 119.9027 118.998 120.4393 120.5627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 2 2 3 3 1 1 4 4 1 1 1 7 7 7 1 1 1 6 6 6 3 3 16 16 3 3 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 3 5 5 5 5 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 4 14 4 14 6 7 6 7 15 16 15 16 8 9 10 8 9 10 11 12 13 11 12 13 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 -178.7305 0.3309 1.3916 -179.547 -178.0696 1.6435 1.8088 -178.4781 -177.069 3.3237 2.012 -177.5953 57.8231 177.71 -62.6068 -121.8884 -2.0015 117.6817 1.5226 122.9645 -119.6587 -178.7532 -57.3113 60.0655 -179.3986 0.7218 0.2286 -179.6509 179.4022 -0.6316 -0.1976 179.7685 -0.1057 179.9482 179.7735 -0.1726 0.0464 -179.9269 -179.9192 0.1075 -0.0483 -179.9892 179.8973 -0.0436 0.0779 -179.9812 -179.949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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=131 Grimme-D3 -0.0177693468 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.239304 0.000000 1.389114 2.305817 0.000000 2.051720 3.176092 1.010445 0.000000 1.464099 2.368585 2.411120 2.504294 0.000000 2.601765 3.735363 2.869602 2.382637 1.500370 0.000000 2.537754 2.843819 3.774384 3.988684 1.491151 2.576774 0.000000 2.923783 4.088276 2.862231 2.232164 2.170289 1.100871 3.332272 0.000000 3.503728 4.516908 3.946543 3.470237 2.150175 1.094147 2.629081 1.766790 0.000000 2.955267 4.125959 2.899989 2.240301 2.171004 1.101626 3.307430 1.770013 1.765513 0.000000 2.599589 2.393718 3.976919 4.436041 2.145674 3.502334 1.091360 4.185053 3.698420 4.158242 0.000000 3.286506 3.637598 4.421503 4.518642 2.144456 2.849814 1.100798 3.807275 2.641193 3.344609 1.783995 0.000000 3.267337 3.590285 4.421691 4.545964 2.145322 2.870098 1.101193 3.402550 2.652503 3.806792 1.781764 1.758922 0.000000 2.524330 2.944704 1.404626 2.037781 3.774661 4.245718 5.049630 4.113328 5.332560 4.162424 5.070665 5.718673 5.709873 0.000000 3.737626 4.326846 2.398279 2.479214 4.773033 4.860862 6.170392 4.561185 5.944673 4.579314 6.333147 6.763570 6.785776 1.407834 0.000000 3.070667 2.894560 2.480982 3.336595 4.511666 5.309589 5.533213 5.255671 6.356586 5.335337 5.272839 6.266319 6.218064 1.406176 2.425240 0.000000 4.943326 5.321839 3.685911 3.868107 6.093582 6.250286 7.443523 5.922896 7.335093 5.954349 7.501612 8.059187 8.070808 2.432198 1.391350 2.800304 0.000000 3.984178 4.819123 2.600216 2.233132 4.726717 4.476631 6.198746 4.098887 5.510956 4.075211 6.542474 6.706399 6.759184 2.162817 1.088785 3.411666 2.151311 0.000000 4.460346 4.245052 3.734066 4.457528 5.890510 6.600894 6.927385 6.466905 7.669213 6.547186 6.636452 7.649031 7.602670 2.420218 2.777271 1.395253 2.406436 3.866048 0.000000 2.793160 2.203748 2.730161 3.716468 4.246222 5.304013 5.019615 5.374496 6.274030 5.468270 4.579491 5.787171 5.708979 2.153191 3.403181 1.080041 3.880335 4.302498 2.160515 0.000000 5.246942 5.299924 4.218193 4.684965 6.577232 7.016053 7.781832 6.765075 8.109154 6.825232 7.643224 8.458384 8.439429 2.815607 2.419442 2.433970 1.397253 3.404181 1.395667 3.414674 0.000000 5.866622 6.343508 4.542430 4.537936 6.911129 6.883386 8.314913 6.486522 7.941859 6.500690 8.453179 8.888782 8.916915 3.411608 2.144652 3.887248 1.086995 2.465473 3.396788 4.967259 2.160130 0.000000 5.132872 4.676783 4.615931 5.422320 6.593700 7.449841 7.480455 7.360763 8.491883 7.454412 7.047489 8.220764 8.153516 3.398992 3.864442 2.141298 3.394649 4.953220 1.087199 2.474444 2.154714 4.300607 0.000000 6.318756 6.309177 5.304417 5.749925 7.660913 8.093723 8.849423 7.819465 9.187221 7.881856 8.675271 9.526900 9.505423 3.901981 3.405149 3.417248 2.161155 4.302204 2.161029 4.312081 1.086378 2.495961 2.490080 0.000000 2.5342436 0.4724828 0.4003986 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. NBasis= 204 RedAO= T EigKep= 4.65D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 203 203 203 203 203 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -518.276732965967 -518.276732966 1 0.7563 5.132642623778e+02 -2.503391436296e+03 8.220339274828e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 146302 IEndB= 146302 NGot= 402653184 MDV= 402565343 LenX= 402565343 LenY= 402523286 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. 0.7563 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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-07 RMS, and 1.0D-06 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. MDV= 402652532 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 75 IRICut= 187 DoRegI=T DoRafI=T ISym2E= 0. 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= 75 NMatS0= 75 NMatT0= 0 NMatD0= 75 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.86D-12 1.33D-08 XBig12= 4.15D+02 1.12D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.86D-12 1.33D-08 XBig12= 5.60D+01 1.56D+00. 72 vectors produced by pass 2 Test12= 1.86D-12 1.33D-08 XBig12= 8.29D-01 1.34D-01. 72 vectors produced by pass 3 Test12= 1.86D-12 1.33D-08 XBig12= 7.64D-03 1.30D-02. 72 vectors produced by pass 4 Test12= 1.86D-12 1.33D-08 XBig12= 4.30D-05 7.29D-04. 51 vectors produced by pass 5 Test12= 1.86D-12 1.33D-08 XBig12= 1.38D-07 3.52D-05. 8 vectors produced by pass 6 Test12= 1.86D-12 1.33D-08 XBig12= 5.49D-10 1.99D-06. 3 vectors produced by pass 7 Test12= 1.86D-12 1.33D-08 XBig12= 3.44D-12 1.31D-07. 1 vectors produced by pass 8 Test12= 1.86D-12 1.33D-08 XBig12= 1.89D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 423 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.754 -40.774 170.485 6.320 7.749 58.860 234.935 -22.798 216.081 9.814 11.730 79.666 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 O N H C C C H H H H H H C C C C H C H C H H H 13 17 14 1 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.02635 0.02056 0.00449 -0.00082 0.09586 -0.02226 -0.02336 0.01682 0.00047 0.01841 0.00045 0.01923 0.02034 -0.00336 0.00214 0.00190 -0.00158 -0.00029 -0.00164 -0.00027 0.00226 0.00012 0.00013 -0.00032 -29.61758 -12.46214 1.45217 -3.66122 107.76450 -25.02321 -26.26476 75.18659 2.08836 82.30899 2.01162 85.94617 90.90449 -3.77436 2.40862 2.14043 -1.77562 -1.31540 -1.84805 -1.18585 2.54408 0.54846 0.58481 -1.42626 -10.56829 -4.44680 0.51817 -1.30642 38.45305 -8.92890 -9.37192 26.82844 0.74518 29.36989 0.71780 30.66773 32.43698 -1.34679 0.85946 0.76376 -0.63359 -0.46937 -0.65943 -0.42314 0.90779 0.19571 0.20867 -0.50893 -9.87936 -4.15692 0.48439 -1.22125 35.94637 -8.34684 -8.76098 25.07955 0.69660 27.45532 0.67101 28.66856 30.32247 -1.25899 0.80343 0.71397 -0.59228 -0.43877 -0.61644 -0.39556 0.84861 0.18295 0.19507 -0.47575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.002284 -0.294753 -0.050632 0.007892 -0.450657 -0.008185 0.008352 0.002884 -0.007420 0.001294 0.011045 0.009799 0.009078 0.008334 -0.007603 -0.008772 0.004580 0.001636 0.004938 0.000863 -0.009640 0.000465 0.000398 0.000212 0.029555 -0.281564 -0.054174 -0.000950 -0.446727 0.005324 -0.015143 0.002966 0.013569 0.002561 -0.003840 -0.004847 -0.004627 0.006181 -0.009778 -0.008235 0.004208 -0.000154 0.004355 0.002247 -0.009791 0.000216 0.000426 0.000241 -0.031839 0.576317 0.104807 -0.006942 0.897385 0.002861 0.006791 -0.005850 -0.006148 -0.003855 -0.007206 -0.004952 -0.004452 -0.014515 0.017380 0.017008 -0.008788 -0.001482 -0.009293 -0.003110 0.019431 -0.000682 -0.000825 -0.000452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.006211 0.009365 -0.006357 0.001371 0.001297 0.010595 -0.001991 0.010100 0.001281 0.009252 0.006255 -0.006569 -0.006564 -0.003286 -0.000918 -0.002201 -0.001082 0.000139 -0.001471 -0.003232 -0.000846 -0.000580 -0.001024 -0.001898 0.001252 -0.035771 -0.010775 0.000977 -0.041774 0.000155 0.000084 -0.004802 -0.000036 0.006267 0.000655 -0.006431 0.006976 0.001731 -0.002673 -0.002368 0.001095 0.000290 0.001117 -0.000191 -0.002862 0.000037 -0.000008 -0.000156 0.002448 -0.075841 -0.011018 0.000460 -0.058788 0.000693 -0.000991 -0.003708 0.000723 0.005291 0.000376 0.003700 -0.004111 0.002023 -0.003057 -0.003431 0.001399 0.000132 0.001429 0.000422 -0.003439 0.000050 0.000052 -0.000102 -0.0444 -0.0442 0.998 0.9767 0.2081 0.0527 -0.21 0.9771 0.0339 -0.032 0.001 0.031 -4.295 0.138 4.157 -1.532 0.049 1.483 -1.433 0.046 1.386 1 C 13 0.878 -0.4785 -0.0056 0.4768 0.8737 0.0967 -0.0414 -0.0876 0.9953 -0.2996 -0.2849 0.5845 21.681 20.612 -42.293 7.736 7.355 -15.091 7.232 6.875 -14.107 2 O 17 0.6118 0.7856 0.0923 0.7883 -0.6152 0.0114 -0.0657 -0.0658 0.9957 -0.0604 -0.0458 0.1062 -2.33 -1.767 4.098 -0.831 -0.631 1.462 -0.777 -0.59 1.367 3 N 14 -0.0595 -0.0619 0.9963 -0.1553 0.9865 0.052 0.9861 0.1517 0.0683 -0.007 -0.0011 0.0082 -3.75 -0.609 4.36 -1.338 -0.217 1.556 -1.251 -0.203 1.454 4 H 1 0.9818 0.1858 0.0385 -0.1872 0.9816 0.037 -0.0309 -0.0436 0.9986 -0.452 -0.4492 0.9012 -60.661 -60.277 120.938 -21.645 -21.508 43.154 -20.234 -20.106 40.341 5 C 13 0.8766 -0.4811 0.0117 -0.0495 -0.0659 0.9966 0.4787 0.8742 0.0816 -0.014 0.0028 0.0112 -1.878 0.377 1.502 -0.67 0.134 0.536 -0.627 0.126 0.501 6 C 13 0.0834 0.9955 0.0442 -0.1008 -0.0357 0.9943 0.9914 -0.0874 0.0974 -0.0154 0.0068 0.0085 -2.06 0.915 1.145 -0.735 0.326 0.409 -0.687 0.305 0.382 7 C 13 0.5809 -0.2712 0.7674 -0.4405 0.6881 0.5766 0.6844 0.673 -0.2803 -0.0082 -0.0066 0.0148 -4.362 -3.525 7.887 -1.556 -1.258 2.814 -1.455 -1.176 2.631 8 H 1 0.9963 -0.0626 0.0596 -0.0617 -0.0325 0.9976 0.0605 0.9975 0.0363 -0.0075 -0.0062 0.0137 -4.003 -3.292 7.295 -1.428 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