Gaussian 09 GINC-G1NODES4 G1JESUS Title Card Required ES64L-G09RevD.01 29-Jun-2021 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymmcphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 230.0170999999999 0 1 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/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;.1134,1.908,-1.984;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/2089930.1.iqtc06.q/Gau-5252.inp" -scrdir="/scratch/2089930.1.iqtc06.q/" mem=8GB nprocshared=4 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm c 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=7,11=2,16=1,17=8,25=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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-5,75=-5,82=7,124=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 25 12 16 14 1 12 12 12 1 1 1 1 1 1 79 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 78.9183361 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 3 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 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 R25 1 1 1 3 3 5 5 5 6 6 6 7 7 7 15 15 16 16 17 17 18 18 20 20 22 2 3 5 4 15 6 7 14 8 9 10 11 12 13 16 17 18 19 20 21 22 23 22 24 25 1.2252 1.3653 1.5503 1.0129 1.4121 1.5299 1.5228 2.0413 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|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 A40 A41 A42 2 2 3 1 1 4 1 1 1 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 3 5 5 4 15 15 6 7 14 7 14 14 8 9 10 9 10 10 11 12 13 12 13 13 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 124.9142 119.0196 115.8537 115.8012 129.0589 114.9152 109.7409 110.7835 109.765 112.4058 107.1746 106.846 112.1176 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 3 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 4 15 4 15 6 7 14 6 7 14 16 17 16 17 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 175.1176 0.8971 -10.2539 175.5255 102.6802 -22.0246 -139.7836 -72.2836 163.0116 45.2526 176.2778 -4.1887 2.0149 -178.4515 59.284 -179.128 -60.1855 -176.955 -55.367 63.5755 -59.8567 61.7313 -179.3262 -57.704 61.4692 -179.0446 179.1172 -61.7097 57.7766 61.8233 -179.0036 -59.5173 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|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-06 133 150 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. Berny optimization. local minimum Step number 11 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00382 0.00472 0.00703 0.01619 0.01887 0.02033 0.02092 0.02107 0.02125 0.02134 0.02141 0.02147 0.02159 0.02164 0.03415 0.04242 0.05388 0.05543 0.05854 0.05910 0.07516 0.08756 0.11794 0.15695 0.15961 0.15996 0.16000 0.16000 0.16001 0.16005 0.16016 0.16077 0.16107 0.16240 0.16897 0.18897 0.20086 0.21986 0.22001 0.23217 0.23597 0.25524 0.27818 0.28929 0.31260 0.32733 0.34059 0.34390 0.34411 0.34435 0.34584 0.35022 0.35177 0.35197 0.35246 0.35475 0.36095 0.38731 0.41649 0.42291 0.45118 0.45516 0.45607 0.46234 0.46656 0.49204 0.55794 0.95108 -2.97373231e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.31457 2.58055 2.92451 1.91284 2.66990 2.88193 2.86906 3.97237 2.06549 2.06621 2.07568 2.06309 2.06975 2.06537 2.65482 2.65250 2.63070 2.05659 2.63806 2.04167 2.64046 2.05344 2.63763 2.05379 2.05268 2.17980 2.08053 2.01999 2.02866 2.25013 1.99857 1.94232 1.94039 1.89197 1.96798 1.86340 1.85228 1.96799 1.93327 1.88615 1.89815 1.88503 1.89121 1.94968 1.89514 1.92567 1.88334 1.90984 1.89900 2.03764 2.15839 2.08707 2.10138 2.08733 2.09448 2.08181 2.09198 2.10939 2.09903 2.08367 2.10049 2.11665 2.07286 2.09368 2.08043 2.10047 2.10228 3.05652 0.03820 -0.16741 3.09745 1.95141 -0.25809 -2.28763 -1.11282 2.96087 0.93132 3.02322 -0.13244 0.00314 3.13066 1.02587 -3.12557 -1.05636 -3.06305 -0.93131 1.13790 -1.03558 1.09616 -3.11781 -0.97450 1.10037 -3.10306 3.11338 -1.09493 0.98482 1.07928 -3.12903 -1.04928 3.12686 -0.01539 -0.00127 3.13968 -3.12700 0.01925 0.00015 -3.13679 0.00098 3.14111 -3.13997 0.00017 0.00128 -3.14044 3.13817 -0.00355 0.00044 3.14058 -3.13968 0.00046 -0.00158 3.14146 3.14015 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -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 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00006 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00006 0.00008 -0.00008 -0.00030 -0.00030 -0.00031 -0.00028 -0.00028 -0.00029 0.00012 0.00014 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00004 0.00004 0.00003 0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00013 0.00010 0.00014 0.00013 0.00012 0.00014 0.00013 0.00011 0.00014 -0.00019 -0.00020 -0.00016 -0.00017 -0.00012 -0.00011 -0.00010 -0.00010 -0.00009 -0.00008 -0.00008 -0.00007 -0.00006 -0.00011 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00015 -0.00016 -0.00015 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00005 0.00000 0.00000 0.00001 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 -0.00004 0.00004 -0.00001 0.00000 0.00003 -0.00008 0.00003 0.00002 0.00004 0.00002 -0.00003 -0.00005 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00020 0.00007 0.00018 0.00006 -0.00016 -0.00018 -0.00017 -0.00015 -0.00016 -0.00015 -0.00008 -0.00006 -0.00020 -0.00018 -0.00012 -0.00011 -0.00009 -0.00011 -0.00010 -0.00008 -0.00012 -0.00011 -0.00009 -0.00015 -0.00014 -0.00013 -0.00010 -0.00009 -0.00008 -0.00012 -0.00012 -0.00011 0.00003 0.00007 0.00002 0.00005 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00001 2.31460 2.58051 2.92447 1.91284 2.66991 2.88192 2.86904 3.97232 2.06548 2.06621 2.07569 2.06308 2.06975 2.06537 2.65481 2.65249 2.63070 2.05659 2.63806 2.04167 2.64046 2.05344 2.63763 2.05379 2.05268 2.17980 2.08050 2.02002 2.02865 2.25013 1.99860 1.94225 1.94042 1.89199 1.96802 1.86342 1.85224 1.96794 1.93329 1.88617 1.89817 1.88503 1.89121 1.94966 1.89518 1.92568 1.88333 1.90984 1.89899 2.03764 2.15838 2.08709 2.10137 2.08733 2.09449 2.08181 2.09198 2.10939 2.09903 2.08368 2.10048 2.11664 2.07286 2.09368 2.08043 2.10047 2.10228 3.05672 0.03827 -0.16722 3.09751 1.95124 -0.25826 -2.28780 -1.11297 2.96071 0.93117 3.02315 -0.13250 0.00294 3.13048 1.02575 -3.12568 -1.05645 -3.06317 -0.93141 1.13782 -1.03570 1.09605 -3.11790 -0.97465 1.10023 -3.10319 3.11328 -1.09503 0.98473 1.07916 -3.12915 -1.04939 3.12689 -0.01532 -0.00125 3.13973 -3.12704 0.01924 0.00012 -3.13679 0.00099 3.14112 -3.13999 0.00015 0.00129 -3.14043 3.13815 -0.00357 0.00041 3.14056 -3.13971 0.00044 -0.00156 3.14148 3.14016 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000500 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.353209e-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 R25 1 1 1 3 3 5 5 5 6 6 6 7 7 7 15 15 16 16 17 17 18 18 20 20 22 2 3 5 4 15 6 7 14 8 9 10 11 12 13 16 17 18 19 20 21 22 23 22 24 25 1.2248 1.3656 1.5476 1.0122 1.4129 1.5251 1.5182 2.1021 1.093 1.0934 1.0984 1.0917 1.0953 1.0929 1.4049 1.4036 1.3921 1.0883 1.396 1.0804 1.3973 1.0866 1.3958 1.0868 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 2 2 3 1 1 4 1 1 1 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 3 5 5 4 15 15 6 7 14 7 14 14 8 9 10 9 10 10 11 12 13 12 13 13 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 124.8931 119.2058 115.7367 116.2334 128.923 114.5098 111.2869 111.1761 108.4019 112.7571 106.7647 106.1277 112.7572 110.7682 108.0684 108.7559 108.0045 108.3581 111.7083 108.5833 110.3329 107.9072 109.4257 108.8049 116.7481 123.6666 119.5805 120.4 119.5954 120.0046 119.2791 119.8615 120.8589 120.2655 119.3855 120.3489 121.275 118.7662 119.9588 119.1998 120.3483 120.4518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 3 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 4 15 4 15 6 7 14 6 7 14 16 17 16 17 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 175.1259 2.1885 -9.5918 177.4708 111.8074 -14.7872 -131.0718 -63.7601 169.6453 53.3607 173.218 -7.5884 0.18 179.3736 58.778 -179.0819 -60.5247 -175.5001 -53.36 65.1971 -59.3346 62.8055 -178.6373 -55.835 63.0468 -177.7923 178.3833 -62.7349 56.426 61.8382 -179.28 -60.1191 179.1557 -0.8815 -0.0726 179.8902 -179.1637 1.1032 0.0084 -179.7248 0.0559 179.9724 -179.9067 0.0097 0.0736 -179.934 179.804 -0.2035 0.0251 179.9422 -179.8906 0.0265 -0.0906 179.9924 179.9171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 5 6 7 15 16 17 18 20 22 3 2 4 8 9 10 11 12 13 19 21 23 24 25 6-31G* 14 SDD 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 35 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 5.0218000 2.5109000 61.51372100 9.02149300 0.00000000 0.00000000 P - G 2 2 4.2814000 2.1407000 53.87586400 4.62940200 0.00000000 0.00000000 D - G 2 2 2.8800000 1.4400000 20.84967700 2.96544400 0.00000000 0.00000000 F - G 2 2.7207000 -8.16149300 0.00000000 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 25 25 25 1.00e+00 60 F Grimme-D3 -0.0248255478 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 0 230.0170999999999 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/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;.1134,1.908,-1.9839;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 2.951379 4.002329 3.149527 2.611076 2.041311 2.889958 2.878806 3.052727 3.050618 3.886269 3.049443 3.877371 3.007889 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 4.455018 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 4.989384 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 5.524810 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 6.356742 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 4.564960 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 6.780359 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 5.555787 2.155388 3.406046 1.080418 3.882563 4.303561 2.159902 0.000000 5.224738 5.319749 4.217885 4.698512 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1.49034 1.51166 1.51550 1.52942 1.58219 1.62456 1.69226 1.71465 1.75817 1.78846 1.80319 1.81123 1.81741 1.86159 1.86293 1.89124 1.89705 1.93127 1.94202 1.96780 1.98117 2.00288 2.02185 2.05005 2.06973 2.08773 2.10286 2.14287 2.14995 2.16733 2.20770 2.22683 2.23960 2.25043 2.30245 2.30724 2.31494 2.32356 2.36742 2.39395 2.42564 2.48402 2.53565 2.57392 2.59550 2.62375 2.64969 2.67396 2.70407 2.72454 2.73877 2.75570 2.79316 2.84784 2.94372 2.97317 3.03441 3.30712 3.42958 6.04168 1.3866 1.3377 1.3867 2.3738 -76.0622 -84.6903 -90.6385 -4.3109 -1.9230 2.6245 7.7348 -0.8933 -6.8415 -4.3109 -1.9230 2.6245 -238.6754 104.4776 91.9255 -77.2530 34.0654 16.3440 -101.4401 46.5189 47.4275 -5.7174 -2442.0418 -2216.4119 -572.1317 783.6364 -43.2009 793.6098 157.2344 2.1367 205.5130 -760.4699 -575.7802 -512.4968 62.8806 27.8966 330.9262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.0170999999999 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3432,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5543;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5774;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3504;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1866,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; 0.000000 1.224820 0.000000 1.365566 2.297506 0.000000 2.027655 3.157512 1.012229 0.000000 1.547586 2.396880 2.468838 2.539093 0.000000 2.536623 3.402203 3.040647 2.882747 1.525052 0.000000 2.529349 2.734281 3.764893 3.997902 1.518243 2.534197 0.000000 2.808388 3.847580 2.786747 2.376737 2.193184 1.093009 3.495230 0.000000 3.492309 4.313135 4.043598 3.755872 2.168831 1.093393 2.747215 1.777275 0.000000 2.753361 3.300408 3.380656 3.482110 2.138074 1.098403 2.800230 1.772943 1.777220 0.000000 2.761009 2.737787 3.997650 4.318390 2.173276 3.488330 1.091738 4.340654 3.757237 3.795085 0.000000 2.772943 2.620078 4.086986 4.492087 2.136474 2.784918 1.095262 3.802113 3.089047 2.602962 1.768281 0.000000 3.482183 3.816270 4.598032 4.644009 2.157026 2.761131 1.092946 3.756318 2.522253 3.147519 1.783286 1.779289 0.000000 2.977872 3.976553 3.228993 2.756167 2.102089 2.931541 2.914942 3.085704 3.092139 3.931286 3.074595 3.918733 3.037437 0.000000 2.507036 2.955665 1.412851 2.051177 3.843221 4.348983 5.028032 3.979728 5.388583 4.518896 5.137246 5.224248 5.936328 4.506978 0.000000 3.711802 4.328761 2.399262 2.487522 4.827780 5.151017 6.154552 4.526098 6.119259 5.447903 6.290645 6.458618 6.964326 5.055620 1.404869 0.000000 3.054319 2.917907 2.482960 3.343882 4.577544 5.183334 5.481756 5.000645 6.258818 5.115459 5.474995 5.462575 6.502503 5.547749 1.403641 2.427085 0.000000 4.918885 5.331116 3.687694 3.877336 6.151780 6.473097 7.418262 5.840865 7.465830 6.670354 7.492540 7.647064 8.279255 6.408190 2.427125 1.392104 2.802295 0.000000 3.954847 4.809689 2.597499 2.236783 4.768368 4.959407 6.197163 4.196034 5.815193 5.427285 6.404146 6.630630 6.875000 4.654527 2.160612 1.088303 3.411817 2.153508 0.000000 4.443544 4.270332 3.736756 4.466739 5.956918 6.497304 6.873308 6.211404 7.579168 6.402420 6.825760 6.831917 7.897044 6.798513 2.415709 2.779886 1.396000 2.409036 3.868187 0.000000 2.788887 2.241240 2.735336 3.725015 4.314672 5.025282 4.958691 5.067516 6.079829 4.826368 4.904370 4.793415 6.026801 5.565059 2.155837 3.406429 1.080406 3.882694 4.304057 2.159474 0.000000 5.223361 5.316277 4.218018 4.692217 6.638583 7.063132 7.737262 6.580282 8.118334 7.091324 7.732698 7.816890 8.697879 7.179705 2.807256 2.418897 2.433127 1.397272 3.404700 1.395771 3.413286 0.000000 5.841344 6.349772 4.544254 4.547312 6.965690 7.200571 8.296833 6.462873 8.139762 7.465374 8.391032 8.585814 9.100868 7.010940 3.407183 2.145517 3.888883 1.086632 2.469528 3.398720 4.969271 2.160428 0.000000 5.120558 4.709048 4.619005 5.431277 6.661126 7.243916 7.416527 7.056983 8.329370 7.038447 7.309882 7.260391 8.477757 7.643725 3.395286 3.866682 2.142488 3.396555 4.954979 1.086819 2.473315 2.155090 4.301712 0.000000 6.295340 6.327155 5.304091 5.757124 7.722315 8.130439 8.801412 7.626499 9.187337 8.128325 8.771193 8.854330 9.772950 8.238306 3.893482 3.404256 3.416026 2.160088 4.302923 2.159829 4.309813 1.086230 2.495133 2.489026 0.000000 1.2120779 0.2934149 0.2580175 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= 214 214 214 214 214 MxSgAt= 25 MxSgA2= 25. 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. 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= 214 214 214 214 214 MxSgAt= 25 MxSgA2= 25. 1 5.45512744e-01 5.26276515e-01 5.45556850e-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 25 6 8 7 1 6 6 6 1 1 1 1 1 1 35 6 6 6 6 1 6 1 6 1 1 1 0.000299366 -0.000734572 0.000813741 0.000046205 0.000512568 -0.000170926 -0.000611587 0.000441314 -0.000078375 0.000824952 -0.000874997 0.000886080 -0.003962456 -0.004465180 0.008398946 0.000092245 0.000101825 -0.000412944 0.000159484 0.000260146 -0.000280550 0.000074957 -0.000109279 0.000165881 -0.000183230 -0.000064348 0.000140102 -0.000041879 -0.000180017 -0.000156584 -0.000018415 -0.000105924 0.000087255 0.000246134 0.000012225 0.000087702 -0.000010306 -0.000015339 0.000203860 0.002881803 0.005467328 -0.009465003 0.000352581 -0.000407819 -0.000107356 -0.000070559 0.000011306 -0.000044523 -0.000085761 0.000124655 -0.000031878 0.000030146 -0.000009811 -0.000033800 0.000061235 0.000046543 0.000014123 0.000019772 -0.000041619 -0.000013859 0.000006846 -0.000033588 0.000029768 -0.000042548 0.000029169 0.000018410 -0.000033631 -0.000000534 -0.000015326 -0.000011906 0.000024688 -0.000016658 -0.000023447 0.000011259 -0.000018087 0.009465003 0.001786466 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -531.701015048466 -531.701017924192 -0.000002875726 -531.701017962988 -0.000000038796 -531.701017965361 -0.000000002373 -531.701017968709 -0.000000003348 -531.701017968802 -0.000000000093 -531.701017968846 -0.000000000044 -531.701017969 7 5.193082939853e+02 -2.695684166036e+03 9.121794047955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=222269321. IVT= 159855 IEndB= 159855 NGot= 1073741824 MDV= 859202399 LenX= 859202399 LenY= 859155733 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT3342S Tue Jun 29 18:00:48 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C O N H C C C H H H H H H Br C C C C H C H C H H H 0.625669 -0.462236 -0.668628 0.352378 -0.307954 -0.424471 -0.414880 0.177732 0.188995 0.186817 0.186992 0.185086 0.174760 -0.075853 0.329119 -0.208209 -0.172622 -0.143775 0.149341 -0.153785 0.179288 -0.137493 0.145796 0.146315 0.141615 0.00000 -10.19256 -10.18732 -10.18598 -10.18348 -10.18038 -10.17987 -10.17923 -1.05297 -0.95078 -0.85323 -0.83764 -0.76387 -0.74839 -0.74529 -0.70599 -0.65759 -0.62097 -0.59672 -0.56453 -0.53561 -0.49569 -0.48859 -0.46616 -0.45135 -0.44189 -0.43420 -0.43098 -0.41735 -0.41296 -0.40274 -0.38193 -0.37130 -0.36683 -0.36143 -0.34576 -0.33940 -0.31167 -0.29175 -0.28451 -0.26167 -0.25188 -0.22306 -0.05529 -0.00641 -0.00167 0.04202 0.04581 0.05397 0.06471 0.08838 0.10066 0.13118 0.14398 0.15713 0.15930 0.16389 0.16632 0.17231 0.18159 0.19059 0.20370 0.20971 0.21318 0.21983 0.23044 0.26387 0.30313 0.30962 0.32693 0.33918 0.35996 0.40222 0.44047 0.46295 0.47212 0.48439 0.50174 0.51466 0.53004 0.53658 0.55137 0.56059 0.57676 0.57744 0.59551 0.59705 0.59802 0.60424 0.61767 0.62273 0.62553 0.63441 0.64340 0.65919 0.67161 0.68156 0.69966 0.74365 0.75854 0.78075 0.78552 0.81260 0.83255 0.83695 0.84292 0.85431 0.85997 0.87379 0.87937 0.89851 0.90544 0.91407 0.91841 0.92794 0.95225 0.96005 0.97671 0.98218 0.99612 1.03622 1.04261 1.05918 1.09885 1.12740 1.16210 1.17898 1.22560 1.24838 1.26460 1.28156 1.29433 1.35064 1.38502 1.39478 1.42899 1.44929 1.45710 1.48332 1.49037 1.50990 1.51323 1.52864 1.57956 1.62478 1.68112 1.72561 1.75518 1.78611 1.80204 1.81330 1.81530 1.86039 1.86438 1.89266 1.89782 1.93575 1.94302 1.95991 1.97999 2.00133 2.02135 2.05008 2.06676 2.08723 2.10163 2.14205 2.14915 2.16675 2.20762 2.22501 2.23750 2.25011 2.30615 2.30774 2.31575 2.32708 2.36867 2.39420 2.43143 2.48541 2.53294 2.56741 2.59403 2.62476 2.64600 2.67144 2.70439 2.71904 2.73749 2.75555 2.79789 2.84242 2.94767 2.97572 3.03593 3.30556 3.42939 5.81338 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C O N H C C C H H H H H H Br C C C C H C H C H H H 0.622468 -0.459338 -0.667501 0.356493 -0.272520 -0.428337 -0.416053 0.177464 0.190930 0.187286 0.190912 0.182988 0.175673 -0.117956 0.328838 -0.207616 -0.171558 -0.143731 0.148806 -0.153716 0.179099 -0.137226 0.146080 0.146605 0.141910 0.00000 5.92152031e-01 5.33114978e-01 7.87417121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5051 1.3550 2.0014 2.8473 -75.7321 -84.5223 -91.9230 -4.2091 -1.9353 3.1622 8.3271 -0.4632 -7.8639 -4.2091 -1.9353 3.1622 -233.4667 106.1916 100.4580 -74.9996 35.4894 20.1931 -101.0898 46.3876 49.6974 -5.1149 -2434.5881 -2198.8304 -603.2771 785.4333 -50.2104 791.2149 167.8712 -12.3864 211.9053 -759.3541 -585.8103 -521.7026 64.8449 20.0723 332.7899 0 -531.701018 6.611E-9 9.432E-6 6.1909696,-0.3443851,-5.8465845,-3.1293748,-1.4388295,2.3509909 C01 [X(C10H12Br1N1O1)] 0.592152 0.533115 0.7874171 0.000033003 0.000037780 -0.000006559 -0.000015715 -0.000014747 0.000019655 -0.000016495 -0.000006279 -0.000001447 -0.000003031 0.000001385 -0.000003759 -0.000003780 -0.000002134 -0.000000070 0.000006237 0.000001315 -0.000012489 0.000012778 0.000003853 0.000007058 0.000005717 -0.000001223 -0.000010064 0.000006963 0.000002792 -0.000003883 0.000010199 0.000008287 0.000005224 -0.000004166 -0.000000312 0.000014849 -0.000001541 0.000004017 0.000013565 -0.000001639 0.000000753 0.000010161 -0.000011602 -0.000011657 -0.000001116 0.000003928 -0.000006381 -0.000003081 -0.000005434 -0.000001154 -0.000012724 -0.000002181 0.000001326 0.000007466 -0.000002955 -0.000006667 -0.000009359 -0.000003641 -0.000004830 -0.000013615 -0.000001146 -0.000000620 0.000004677 0.000001102 0.000002629 0.000009703 -0.000001294 -0.000000458 -0.000004095 -0.000003473 -0.000006918 -0.000015360 0.000000133 0.000001994 0.000009717 -0.000001970 -0.000002749 -0.000004453 230.0170999999999 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3431,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5542;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5774;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3504;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1866,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; Gaussian 09 GINC-G1NODES4 G1JESUS Title Card Required ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 230.0170999999999 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3432,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5543;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5774;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3504;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1866,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; 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 25 12 16 14 1 12 12 12 1 1 1 1 1 1 79 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 78.9183361 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 3 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 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/2089930.1.iqtc06.q/Gau-5255.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 R25 1 1 1 3 3 5 5 5 6 6 6 7 7 7 15 15 16 16 17 17 18 18 20 20 22 2 3 5 4 15 6 7 14 8 9 10 11 12 13 16 17 18 19 20 21 22 23 22 24 25 1.2248 1.3656 1.5476 1.0122 1.4129 1.5251 1.5182 2.1021 1.093 1.0934 1.0984 1.0917 1.0953 1.0929 1.4049 1.4036 1.3921 1.0883 1.396 1.0804 1.3973 1.0866 1.3958 1.0868 1.0862 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 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 A40 A41 A42 2 2 3 1 1 4 1 1 1 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 3 5 5 4 15 15 6 7 14 7 14 14 8 9 10 9 10 10 11 12 13 12 13 13 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 124.8931 119.2058 115.7367 116.2334 128.923 114.5098 111.2869 111.1761 108.4019 112.7571 106.7647 106.1277 112.7572 110.7682 108.0684 108.7559 108.0045 108.3581 111.7083 108.5833 110.3329 107.9072 109.4257 108.8049 116.7481 123.6666 119.5805 120.4 119.5954 120.0046 119.2791 119.8615 120.8589 120.2655 119.3855 120.3489 121.275 118.7662 119.9588 119.1998 120.3483 120.4518 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 3 3 3 3 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 4 15 4 15 6 7 14 6 7 14 16 17 16 17 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 175.1259 2.1885 -9.5918 177.4708 111.8074 -14.7872 -131.0718 -63.7601 169.6453 53.3607 173.218 -7.5884 0.18 179.3736 58.778 -179.0819 -60.5247 -175.5001 -53.36 65.1971 -59.3346 62.8055 -178.6373 -55.835 63.0468 -177.7923 178.3833 -62.7349 56.426 61.8382 -179.28 -60.1191 179.1557 -0.8815 -0.0726 179.8902 -179.1637 1.1032 0.0084 -179.7248 0.0559 179.9724 -179.9067 0.0097 0.0736 -179.934 179.804 -0.2035 0.0251 179.9422 -179.8906 0.0265 -0.0906 179.9924 179.9171 0.0001 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|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. 0.00111 0.00341 0.00439 0.00578 0.00810 0.01572 0.01705 0.01779 0.01914 0.02340 0.02376 0.02492 0.02733 0.02831 0.02905 0.03185 0.04259 0.04533 0.04617 0.04730 0.04910 0.06855 0.08229 0.11127 0.11148 0.11593 0.12088 0.12464 0.12724 0.12930 0.13069 0.13596 0.14672 0.15199 0.15953 0.16227 0.17582 0.17994 0.18889 0.19290 0.19369 0.20603 0.21493 0.27056 0.28417 0.30138 0.31261 0.33142 0.33676 0.34315 0.34608 0.34798 0.35197 0.35393 0.35486 0.35838 0.36086 0.36319 0.36574 0.37028 0.40410 0.42471 0.44214 0.46256 0.47007 0.47495 0.51174 0.56068 0.81961 Angle between quadratic step and forces= 76.21 degrees. 1 2 0.00023134 0.00000003 0.00000002 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 R25 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 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.31457 2.58055 2.92451 1.91284 2.66990 2.88193 2.86906 3.97237 2.06549 2.06621 2.07568 2.06309 2.06975 2.06537 2.65482 2.65250 2.63070 2.05659 2.63806 2.04167 2.64046 2.05344 2.63763 2.05379 2.05268 2.17980 2.08053 2.01999 2.02866 2.25013 1.99857 1.94232 1.94039 1.89197 1.96798 1.86340 1.85228 1.96799 1.93327 1.88615 1.89815 1.88503 1.89121 1.94968 1.89514 1.92567 1.88334 1.90984 1.89900 2.03764 2.15839 2.08707 2.10138 2.08733 2.09448 2.08181 2.09198 2.10939 2.09903 2.08367 2.10049 2.11665 2.07286 2.09368 2.08043 2.10047 2.10228 3.05652 0.03820 -0.16741 3.09745 1.95141 -0.25809 -2.28763 -1.11282 2.96087 0.93132 3.02322 -0.13244 0.00314 3.13066 1.02587 -3.12557 -1.05636 -3.06305 -0.93131 1.13790 -1.03558 1.09616 -3.11781 -0.97450 1.10037 -3.10306 3.11338 -1.09493 0.98482 1.07928 -3.12903 -1.04928 3.12686 -0.01539 -0.00127 3.13968 -3.12700 0.01925 0.00015 -3.13679 0.00098 3.14111 -3.13997 0.00017 0.00128 -3.14044 3.13817 -0.00355 0.00044 3.14058 -3.13968 0.00046 -0.00158 3.14146 3.14015 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00005 0.00000 0.00001 -0.00002 -0.00003 -0.00005 0.00000 -0.00001 0.00002 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 -0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00008 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00021 0.00013 0.00017 0.00010 -0.00028 -0.00028 -0.00027 -0.00025 -0.00025 -0.00024 -0.00011 -0.00010 -0.00018 -0.00017 -0.00015 -0.00012 -0.00011 -0.00015 -0.00013 -0.00011 -0.00016 -0.00013 -0.00012 -0.00024 -0.00024 -0.00022 -0.00017 -0.00017 -0.00015 -0.00020 -0.00020 -0.00019 0.00003 0.00007 0.00002 0.00006 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 -0.00005 -0.00005 0.00000 0.00001 -0.00002 -0.00003 -0.00005 0.00000 -0.00001 0.00002 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 -0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00008 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00021 0.00013 0.00017 0.00010 -0.00028 -0.00028 -0.00027 -0.00025 -0.00025 -0.00024 -0.00011 -0.00010 -0.00018 -0.00017 -0.00015 -0.00012 -0.00011 -0.00015 -0.00013 -0.00011 -0.00016 -0.00013 -0.00012 -0.00024 -0.00024 -0.00022 -0.00017 -0.00017 -0.00015 -0.00020 -0.00020 -0.00019 0.00003 0.00007 0.00002 0.00006 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00002 2.31462 2.58050 2.92446 1.91284 2.66991 2.88191 2.86904 3.97232 2.06548 2.06621 2.07570 2.06309 2.06975 2.06537 2.65481 2.65250 2.63070 2.05659 2.63806 2.04167 2.64046 2.05344 2.63763 2.05379 2.05268 2.17978 2.08048 2.02005 2.02864 2.25014 1.99858 1.94224 1.94042 1.89200 1.96801 1.86343 1.85224 1.96794 1.93330 1.88617 1.89818 1.88501 1.89119 1.94967 1.89519 1.92568 1.88332 1.90983 1.89899 2.03763 2.15838 2.08709 2.10136 2.08733 2.09449 2.08181 2.09197 2.10940 2.09903 2.08368 2.10048 2.11664 2.07286 2.09368 2.08044 2.10047 2.10228 3.05673 0.03833 -0.16724 3.09755 1.95112 -0.25837 -2.28791 -1.11308 2.96062 0.93108 3.02311 -0.13254 0.00296 3.13049 1.02572 -3.12569 -1.05646 -3.06321 -0.93143 1.13779 -1.03575 1.09603 -3.11793 -0.97474 1.10014 -3.10328 3.11321 -1.09510 0.98467 1.07908 -3.12923 -1.04946 3.12689 -0.01532 -0.00125 3.13973 -3.12704 0.01924 0.00012 -3.13679 0.00098 3.14112 -3.13999 0.00014 0.00129 -3.14043 3.13815 -0.00357 0.00041 3.14056 -3.13971 0.00044 -0.00156 3.14148 3.14017 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000768 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.357580e-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 R25 1 1 1 3 3 5 5 5 6 6 6 7 7 7 15 15 16 16 17 17 18 18 20 20 22 2 3 5 4 15 6 7 14 8 9 10 11 12 13 16 17 18 19 20 21 22 23 22 24 25 1.2248 1.3656 1.5476 1.0122 1.4129 1.5251 1.5182 2.1021 1.093 1.0934 1.0984 1.0917 1.0953 1.0929 1.4049 1.4036 1.3921 1.0883 1.396 1.0804 1.3973 1.0866 1.3958 1.0868 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 2 2 3 1 1 4 1 1 1 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 3 3 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 3 5 5 4 15 15 6 7 14 7 14 14 8 9 10 9 10 10 11 12 13 12 13 13 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 124.8931 119.2058 115.7367 116.2334 128.923 114.5098 111.2869 111.1761 108.4019 112.7571 106.7647 106.1277 112.7572 110.7682 108.0684 108.7559 108.0045 108.3581 111.7083 108.5833 110.3329 107.9072 109.4257 108.8049 116.7481 123.6666 119.5805 120.4 119.5954 120.0046 119.2791 119.8615 120.8589 120.2655 119.3855 120.3489 121.275 118.7662 119.9588 119.1998 120.3483 120.4518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 3 3 17 17 3 3 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 3 3 3 3 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 4 15 4 15 6 7 14 6 7 14 16 17 16 17 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 175.1259 2.1885 -9.5918 177.4708 111.8074 -14.7872 -131.0718 -63.7601 169.6453 53.3607 173.218 -7.5884 0.18 179.3736 58.778 -179.0819 -60.5247 -175.5001 -53.36 65.1971 -59.3346 62.8055 -178.6373 -55.835 63.0468 -177.7923 178.3833 -62.7349 56.426 61.8382 -179.28 -60.1191 179.1557 -0.8815 -0.0726 179.8902 -179.1637 1.1032 0.0084 -179.7248 0.0559 179.9724 -179.9067 0.0097 0.0736 -179.934 179.804 -0.2035 0.0251 179.9422 -179.8906 0.0265 -0.0906 179.9924 179.9171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0250098842 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.224820 0.000000 1.365566 2.297506 0.000000 2.027655 3.157512 1.012229 0.000000 1.547586 2.396880 2.468838 2.539093 0.000000 2.536623 3.402203 3.040647 2.882747 1.525052 0.000000 2.529349 2.734281 3.764893 3.997902 1.518243 2.534197 0.000000 2.808388 3.847580 2.786747 2.376737 2.193184 1.093009 3.495230 0.000000 3.492309 4.313135 4.043598 3.755872 2.168831 1.093393 2.747215 1.777275 0.000000 2.753361 3.300408 3.380656 3.482110 2.138074 1.098403 2.800230 1.772943 1.777220 0.000000 2.761009 2.737787 3.997650 4.318390 2.173276 3.488330 1.091738 4.340654 3.757237 3.795085 0.000000 2.772943 2.620078 4.086986 4.492087 2.136474 2.784918 1.095262 3.802113 3.089047 2.602962 1.768281 0.000000 3.482183 3.816270 4.598032 4.644009 2.157026 2.761131 1.092946 3.756318 2.522253 3.147519 1.783286 1.779289 0.000000 2.977872 3.976553 3.228993 2.756167 2.102089 2.931541 2.914942 3.085704 3.092139 3.931286 3.074595 3.918733 3.037437 0.000000 2.507036 2.955665 1.412851 2.051177 3.843221 4.348983 5.028032 3.979728 5.388583 4.518896 5.137246 5.224248 5.936328 4.506978 0.000000 3.711802 4.328761 2.399262 2.487522 4.827780 5.151017 6.154552 4.526098 6.119259 5.447903 6.290645 6.458618 6.964326 5.055620 1.404869 0.000000 3.054319 2.917907 2.482960 3.343882 4.577544 5.183334 5.481756 5.000645 6.258818 5.115459 5.474995 5.462575 6.502503 5.547749 1.403641 2.427085 0.000000 4.918885 5.331116 3.687694 3.877336 6.151780 6.473097 7.418262 5.840865 7.465830 6.670354 7.492540 7.647064 8.279255 6.408190 2.427125 1.392104 2.802295 0.000000 3.954847 4.809689 2.597499 2.236783 4.768368 4.959407 6.197163 4.196034 5.815193 5.427285 6.404146 6.630630 6.875000 4.654527 2.160612 1.088303 3.411817 2.153508 0.000000 4.443544 4.270332 3.736756 4.466739 5.956918 6.497304 6.873308 6.211404 7.579168 6.402420 6.825760 6.831917 7.897044 6.798513 2.415709 2.779886 1.396000 2.409036 3.868187 0.000000 2.788887 2.241240 2.735336 3.725015 4.314672 5.025282 4.958691 5.067516 6.079829 4.826368 4.904370 4.793415 6.026801 5.565059 2.155837 3.406429 1.080406 3.882694 4.304057 2.159474 0.000000 5.223361 5.316277 4.218018 4.692217 6.638583 7.063132 7.737262 6.580282 8.118334 7.091324 7.732698 7.816890 8.697879 7.179705 2.807256 2.418897 2.433127 1.397272 3.404700 1.395771 3.413286 0.000000 5.841344 6.349772 4.544254 4.547312 6.965690 7.200571 8.296833 6.462873 8.139762 7.465374 8.391032 8.585814 9.100868 7.010940 3.407183 2.145517 3.888883 1.086632 2.469528 3.398720 4.969271 2.160428 0.000000 5.120558 4.709048 4.619005 5.431277 6.661126 7.243916 7.416527 7.056983 8.329370 7.038447 7.309882 7.260391 8.477757 7.643725 3.395286 3.866682 2.142488 3.396555 4.954979 1.086819 2.473315 2.155090 4.301712 0.000000 6.295340 6.327155 5.304091 5.757124 7.722315 8.130439 8.801412 7.626499 9.187337 8.128325 8.771193 8.854330 9.772950 8.238306 3.893482 3.404256 3.416026 2.160088 4.302923 2.159829 4.309813 1.086230 2.495133 2.489026 0.000000 1.2120779 0.2934149 0.2580175 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. 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= 214 214 214 214 214 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -531.701017968838 -531.701017969 1 5.193082953553e+02 -2.695684169982e+03 9.121794073718e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=222269321. IVT= 159855 IEndB= 159855 NGot= 1073741824 MDV= 859202399 LenX= 859202399 LenY= 859155733 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 1073741367 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=225106492. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.40D-13 1.28D-08 XBig12= 1.73D+02 5.67D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.40D-13 1.28D-08 XBig12= 2.62D+01 1.08D+00. 75 vectors produced by pass 2 Test12= 9.40D-13 1.28D-08 XBig12= 2.28D-01 6.50D-02. 75 vectors produced by pass 3 Test12= 9.40D-13 1.28D-08 XBig12= 6.62D-04 2.73D-03. 73 vectors produced by pass 4 Test12= 9.40D-13 1.28D-08 XBig12= 6.48D-07 9.58D-05. 16 vectors produced by pass 5 Test12= 9.40D-13 1.28D-08 XBig12= 4.10D-10 2.30D-06. 3 vectors produced by pass 6 Test12= 9.40D-13 1.28D-08 XBig12= 2.95D-13 6.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 392 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.063 -28.158 164.763 -13.150 -33.607 103.321 228.165 -8.612 210.686 -28.793 -49.261 141.424 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT2515.100S Tue Jun 29 18:11:21 2021 -10.19256 -10.18732 -10.18598 -10.18348 -10.18038 -10.17987 -10.17923 -1.05297 -0.95078 -0.85323 -0.83764 -0.76387 -0.74839 -0.74529 -0.70599 -0.65759 -0.62097 -0.59672 -0.56453 -0.53561 -0.49569 -0.48859 -0.46616 -0.45135 -0.44189 -0.43420 -0.43098 -0.41735 -0.41296 -0.40274 -0.38193 -0.37130 -0.36683 -0.36143 -0.34576 -0.33940 -0.31167 -0.29175 -0.28451 -0.26167 -0.25188 -0.22306 -0.05529 -0.00641 -0.00167 0.04202 0.04581 0.05397 0.06471 0.08838 0.10066 0.13118 0.14398 0.15713 0.15930 0.16389 0.16632 0.17231 0.18159 0.19059 0.20370 0.20971 0.21318 0.21983 0.23044 0.26387 0.30313 0.30962 0.32693 0.33918 0.35996 0.40222 0.44047 0.46295 0.47212 0.48439 0.50174 0.51466 0.53004 0.53658 0.55137 0.56059 0.57676 0.57744 0.59551 0.59705 0.59802 0.60424 0.61767 0.62273 0.62553 0.63441 0.64340 0.65919 0.67161 0.68156 0.69966 0.74365 0.75854 0.78075 0.78552 0.81260 0.83255 0.83695 0.84292 0.85431 0.85997 0.87379 0.87937 0.89851 0.90544 0.91407 0.91841 0.92794 0.95225 0.96005 0.97671 0.98218 0.99612 1.03622 1.04261 1.05918 1.09885 1.12740 1.16210 1.17898 1.22560 1.24838 1.26460 1.28156 1.29433 1.35064 1.38502 1.39478 1.42899 1.44929 1.45710 1.48332 1.49037 1.50990 1.51323 1.52864 1.57956 1.62478 1.68112 1.72561 1.75518 1.78611 1.80204 1.81330 1.81530 1.86039 1.86438 1.89266 1.89782 1.93575 1.94302 1.95991 1.97999 2.00133 2.02135 2.05008 2.06676 2.08723 2.10163 2.14205 2.14915 2.16675 2.20762 2.22501 2.23750 2.25011 2.30615 2.30774 2.31575 2.32708 2.36867 2.39420 2.43143 2.48541 2.53294 2.56741 2.59403 2.62476 2.64600 2.67144 2.70439 2.71904 2.73749 2.75555 2.79789 2.84242 2.94767 2.97572 3.03593 3.30556 3.42939 5.81338 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C O N H C C C H H H H H H Br C C C C H C H C H H H 0.622468 -0.459338 -0.667501 0.356493 -0.272520 -0.428338 -0.416053 0.177464 0.190930 0.187286 0.190912 0.182988 0.175673 -0.117956 0.328838 -0.207615 -0.171558 -0.143730 0.148806 -0.153717 0.179100 -0.137227 0.146080 0.146605 0.141910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 5 6 7 14 15 16 17 18 20 22 C O N C C C Br C C C C C C 0.622468 -0.459338 -0.311008 -0.272520 0.127342 0.133521 -0.117956 0.328838 -0.058809 0.007541 0.002350 -0.007112 0.004683 0.00000 5.92153735e-01 5.33117683e-01 7.87415647e-01 1.75062654e+02 -2.81579855e+01 1.64762887e+02 -1.31502072e+01 -3.36073677e+01 1.03321383e+02 -4.0825 -0.0005 -0.0004 0.0001 11.8347 17.8375 29.4241 50.2940 60.1657 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7881 50.0122 59.6593 101.1577 165.3291 217.1277 250.8964 269.7812 270.1111 291.3481 308.5850 335.2931 374.7381 392.0350 422.2281 459.9300 522.8243 595.0161 603.0613 632.2936 661.9953 708.3865 752.1160 775.7428 837.7115 852.3376 901.4910 919.5245 959.3310 970.8703 973.1438 1001.2635 1014.4023 1041.3838 1060.4086 1121.7930 1136.0080 1190.8047 1199.2927 1218.6094 1223.1674 1279.3996 1286.4482 1358.3839 1370.6269 1435.9870 1452.0093 1487.0104 1496.4792 1503.1888 1517.7130 1525.3125 1544.5916 1584.4337 1656.2871 1662.8161 1769.3595 3053.6830 3074.1888 3129.1628 3144.7696 3158.6481 3170.6078 3176.4665 3192.4516 3202.1662 3215.6657 3275.4858 3593.9675 4.5479 6.0075 5.6966 5.4927 6.8687 3.4754 2.2003 1.3408 3.4806 3.0748 1.1813 3.8011 5.4745 4.2590 3.0984 3.1296 2.9248 5.1321 1.2042 6.1934 3.7754 2.2297 4.8860 1.6782 5.2146 1.2496 4.6101 1.4383 2.3816 1.3241 1.6008 1.2574 6.0567 1.2863 2.1577 1.5667 1.6497 2.5179 1.1468 1.1545 2.9814 3.3500 2.2681 1.9035 2.8053 1.2325 1.1952 2.0880 1.0627 1.0487 1.0646 1.0533 2.2419 2.0670 4.1113 5.4984 9.5629 1.0419 1.0371 1.0938 1.1006 1.1046 1.1042 1.0886 1.0875 1.0926 1.0976 1.0923 1.0768 0.0019 0.0089 0.0119 0.0331 0.1106 0.0965 0.0816 0.0575 0.1496 0.1538 0.0663 0.2518 0.4530 0.3857 0.3254 0.3900 0.4710 1.0705 0.2580 1.4589 0.9748 0.6592 1.6284 0.5950 2.1561 0.5349 2.2074 0.7165 1.2914 0.7354 0.8932 0.7427 3.6720 0.8219 1.4295 1.1616 1.2544 2.1036 0.9718 1.0101 2.6281 3.2307 2.2115 2.0694 3.1051 1.4974 1.4847 2.7202 1.4022 1.3962 1.4448 1.4439 3.1513 3.0572 6.6450 8.9573 17.6389 5.7241 5.7747 6.3099 6.4129 6.4934 6.5403 6.4717 6.5303 6.6010 6.6868 6.9049 8.1947 5.1924 1.1225 3.1159 0.3864 5.0905 2.1729 1.4869 0.5965 11.0936 7.0162 0.6389 4.5640 14.0200 18.9856 0.1463 18.3481 9.8597 29.9558 67.9419 1.5050 33.7682 17.4695 7.3572 57.1493 3.3441 0.0640 15.2790 9.2590 23.6146 0.0392 8.5695 0.8238 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