Gaussian 09 GINC-G1NODER29 ROOT Title Card Required ES64L-G09RevD.01 19-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen FOpt #p opt freq b3lyp/gen scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) pseudo=cards 230.0170999999999 -1 2 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,-.5775;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3503;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,-2.1865,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3504879.1.iqtc09bis.q/Gau-32402.inp" -scrdir="/scratch/3504879.1.iqtc09bis.q/" mem=8GB nprocshared=16 #p opt freq b3lyp/gen scrf=(smd,solvent=toluene) nosymm cphf=conver=7 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 1.2248 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 124.893 119.2058 115.7367 116.2334 128.923 114.5098 111.2869 111.1761 108.4019 112.7571 106.7647 106.1276 112.7572 110.7682 108.0685 108.7558 108.0045 108.3582 111.7083 108.5832 110.333 107.9072 109.4257 108.8049 116.7481 123.6666 119.5805 120.4 119.5954 120.0046 119.2791 119.8615 120.8589 120.2655 119.3856 120.3489 121.275 118.7662 119.9588 119.1997 120.3484 120.4518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 175.1259 2.1885 -9.5918 177.4708 111.8074 -14.7872 -131.0718 -63.7601 169.6453 53.3607 173.2179 -7.5884 0.18 179.3737 58.778 -179.0819 -60.5247 -175.5001 -53.36 65.1972 -59.3346 62.8055 -178.6373 -55.8349 63.0467 -177.7923 178.3833 -62.735 56.426 61.8383 -179.2801 -60.1191 179.1557 -0.8815 -0.0726 179.8901 -179.1637 1.1032 0.0084 -179.7248 0.0559 179.9724 -179.9067 0.0098 0.0736 -179.934 179.804 -0.2035 0.0251 179.9422 -179.8906 0.0266 -0.0905 179.9924 179.9171 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00094 0.00278 0.00541 0.00924 0.01227 0.01500 0.01945 0.02060 0.02111 0.02122 0.02135 0.02143 0.02145 0.02164 0.02199 0.02552 0.03393 0.04051 0.05344 0.05396 0.05510 0.05653 0.08173 0.15503 0.15809 0.15925 0.15994 0.16000 0.16010 0.16015 0.16064 0.16149 0.16218 0.16420 0.17151 0.18888 0.21621 0.21992 0.22063 0.23608 0.24290 0.27441 0.30783 0.31340 0.33604 0.33912 0.34172 0.34265 0.34398 0.34593 0.34658 0.35004 0.35188 0.35208 0.35249 0.36022 0.36911 0.41906 0.42054 0.44856 0.45980 0.46171 0.46812 0.47277 0.47767 0.55887 0.88352 0.97571 -2.20296372e-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 2.35121 2.62160 2.76553 1.93050 2.65598 2.82652 2.82223 8.61290 2.07556 2.08127 2.07112 2.06334 2.08307 2.07998 2.66402 2.66174 2.62992 2.05434 2.63815 2.04077 2.64255 2.05520 2.63781 2.05611 2.05459 2.14397 2.11515 2.02379 2.04964 2.22602 1.99257 2.14604 2.06004 1.46013 2.07539 0.86751 2.53844 1.95302 1.96542 1.93431 1.83787 1.88838 1.88003 1.94551 1.93860 1.93090 1.88984 1.90591 1.85009 2.04572 2.16230 2.07483 2.10229 2.07880 2.10204 2.09042 2.08440 2.10832 2.10785 2.07598 2.09935 2.11777 2.07150 2.09391 2.07322 2.10507 2.10490 2.89402 -0.05065 -0.27225 3.06627 2.85945 -0.21855 -2.86433 -0.25791 2.94727 0.30149 2.96201 -0.20802 0.01192 3.12507 -0.77246 1.29390 -2.88196 2.30501 -1.91181 0.19552 -1.53605 0.53032 2.63764 -0.11831 1.99088 -2.24265 3.08423 -1.08977 0.95989 2.03774 -2.13625 -0.08660 3.11388 -0.03922 -0.00075 3.12933 -3.11102 0.04141 0.00169 -3.12906 -0.00073 3.13792 -3.13066 0.00799 -0.00118 -3.14127 3.12942 -0.01067 0.00125 3.13978 -3.13736 0.00117 -0.00030 -3.13883 3.13977 0.00124 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00012 -0.00010 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00017 0.00032 -0.00022 0.00027 -0.00013 -0.00008 0.00006 -0.00008 -0.00003 0.00011 -0.00037 -0.00041 0.00011 0.00007 0.00012 0.00010 0.00011 0.00007 0.00005 0.00006 -0.00008 -0.00010 -0.00009 -0.00019 -0.00020 -0.00019 -0.00014 -0.00015 -0.00014 -0.00037 -0.00038 -0.00037 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00008 -0.00007 -0.00005 0.00008 0.00014 0.00008 0.00006 0.00011 0.00006 -0.00015 -0.00012 -0.00013 -0.00011 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00002 -0.00014 -0.00015 -0.00014 -0.00009 -0.00010 -0.00009 -0.00007 -0.00008 -0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00006 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00013 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00011 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00027 0.00024 -0.00030 0.00022 -0.00005 0.00006 0.00015 -0.00002 0.00008 0.00017 -0.00052 -0.00053 -0.00002 -0.00003 0.00016 0.00013 0.00014 0.00005 0.00002 0.00003 -0.00005 -0.00008 -0.00007 -0.00033 -0.00035 -0.00033 -0.00023 -0.00025 -0.00023 -0.00044 -0.00046 -0.00044 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 2.35117 2.62166 2.76554 1.93049 2.65598 2.82654 2.82224 8.61304 2.07556 2.08128 2.07112 2.06334 2.08307 2.07997 2.66402 2.66174 2.62992 2.05434 2.63815 2.04076 2.64256 2.05520 2.63780 2.05611 2.05459 2.14396 2.11518 2.02377 2.04962 2.22597 1.99256 2.14603 2.06004 1.46012 2.07540 0.86761 2.53838 1.95302 1.96541 1.93432 1.83785 1.88839 1.88004 1.94551 1.93859 1.93090 1.88983 1.90592 1.85010 2.04573 2.16230 2.07481 2.10229 2.07880 2.10203 2.09043 2.08440 2.10830 2.10785 2.07597 2.09936 2.11777 2.07149 2.09392 2.07321 2.10508 2.10489 2.89374 -0.05041 -0.27255 3.06649 2.85940 -0.21849 -2.86419 -0.25793 2.94736 0.30166 2.96149 -0.20856 0.01190 3.12504 -0.77231 1.29403 -2.88182 2.30506 -1.91179 0.19555 -1.53610 0.53024 2.63758 -0.11865 1.99053 -2.24299 3.08400 -1.09002 0.95966 2.03730 -2.13671 -0.08704 3.11390 -0.03921 -0.00072 3.12935 -3.11104 0.04140 0.00165 -3.12909 -0.00075 3.13792 -3.13066 0.00800 -0.00116 -3.14127 3.12944 -0.01067 0.00126 3.13979 -3.13736 0.00117 -0.00031 -3.13884 3.13979 0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001204 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.250289e-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 1.2442 1.3873 1.4635 1.0216 1.4055 1.4957 1.4935 4.5578 1.0983 1.1014 1.096 1.0919 1.1023 1.1007 1.4097 1.4085 1.3917 1.0871 1.396 1.0799 1.3984 1.0876 1.3959 1.088 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 122.8407 121.189 115.9549 117.4355 127.5416 114.1658 122.9588 118.0318 83.6591 118.9113 49.7045 145.4419 111.8997 112.6105 110.8279 105.3019 108.1963 107.7179 111.4694 111.0734 110.6327 108.2801 109.2007 106.0021 117.211 123.8907 118.8788 120.4523 119.1062 120.4382 119.7724 119.4271 120.7976 120.7706 118.945 120.2842 121.3393 118.6883 119.9723 118.7865 120.6116 120.6016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 165.8149 -2.9019 -15.5989 175.6844 163.8345 -12.5221 -164.1142 -14.777 168.8663 17.2742 169.7106 -11.9188 0.6828 179.0535 -44.2588 74.1352 -165.1239 132.0673 -109.5387 11.2022 -88.009 30.385 151.1259 -6.7788 114.0688 -128.4946 176.7132 -62.4391 54.9975 116.7542 -122.3982 -4.9616 178.4123 -2.247 -0.0431 179.2976 -178.2486 2.3728 0.0966 -179.2821 -0.0417 179.7898 -179.3736 0.4579 -0.0675 -179.9813 179.3025 -0.6113 0.0718 179.8962 -179.7575 0.067 -0.017 -179.8415 179.8957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0250098839 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:-.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 1.012230 0.000000 1.547586 2.396880 2.468838 2.539093 0.000000 2.536623 3.402202 3.040647 2.882747 1.525052 0.000000 2.529349 2.734282 3.764893 3.997902 1.518243 2.534197 0.000000 2.808388 3.847580 2.786747 2.376736 2.193185 1.093010 3.495231 0.000000 3.492309 4.313135 4.043597 3.755871 2.168832 1.093393 2.747215 1.777275 0.000000 2.753361 3.300408 3.380655 3.482110 2.138075 1.098403 2.800230 1.772944 1.777221 0.000000 2.761008 2.737787 3.997649 4.318390 2.173276 3.488330 1.091739 4.340654 3.757238 3.795085 0.000000 2.772943 2.620078 4.086985 4.492087 2.136473 2.784917 1.095263 3.802113 3.089047 2.602961 1.768281 0.000000 3.482183 3.816271 4.598032 4.644009 2.157026 2.761131 1.092946 3.756318 2.522254 3.147519 1.783286 1.779289 0.000000 2.977871 3.976553 3.228994 2.756167 2.102089 2.931541 2.914942 3.085704 3.092138 3.931286 3.074595 3.918732 3.037436 0.000000 2.507036 2.955664 1.412851 2.051178 3.843221 4.348983 5.028032 3.979728 5.388582 4.518895 5.137246 5.224247 5.936328 4.506979 0.000000 3.711802 4.328760 2.399262 2.487523 4.827781 5.151017 6.154553 4.526097 6.119259 5.447902 6.290645 6.458618 6.964326 5.055621 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 5.462574 6.502503 5.547749 1.403641 2.427084 0.000000 4.918885 5.331115 3.687695 3.877337 6.151780 6.473097 7.418262 5.840864 7.465830 6.670353 7.492540 7.647064 8.279255 6.408190 2.427125 1.392104 2.802295 0.000000 3.954847 4.809689 2.597499 2.236784 4.768368 4.959408 6.197164 4.196034 5.815193 5.427285 6.404146 6.630630 6.875000 4.654527 2.160612 1.088303 3.411816 2.153508 0.000000 4.443544 4.270332 3.736757 4.466740 5.956918 6.497305 6.873309 6.211404 7.579168 6.402421 6.825760 6.831917 7.897045 6.798514 2.415709 2.779886 1.396001 2.409036 3.868187 0.000000 2.788887 2.241240 2.735336 3.725015 4.314672 5.025281 4.958691 5.067516 6.079830 4.826368 4.904370 4.793415 6.026801 5.565059 2.155836 3.406429 1.080406 3.882694 4.304057 2.159475 0.000000 5.223362 5.316277 4.218019 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1.54468 1.55704 1.56743 1.59777 1.61252 1.66102 1.71351 1.77571 1.81073 1.83994 1.86497 1.87749 1.89117 1.90887 1.92971 1.94024 1.97467 1.98597 2.00691 2.02249 2.03334 2.04865 2.08750 2.10830 2.11116 2.15356 2.16420 2.18377 2.19986 2.21697 2.22507 2.27446 2.31041 2.31826 2.32560 2.36405 2.38655 2.39892 2.41152 2.45200 2.47764 2.51865 2.57269 2.60315 2.64642 2.66621 2.70191 2.71669 2.74946 2.79014 2.79229 2.80265 2.81683 2.87347 2.92406 3.03383 3.05778 3.12244 3.38857 3.49093 5.92270 -19.02045 -14.29038 -10.18624 -10.16888 -10.13306 -10.12980 -10.12669 -10.12205 -10.11735 -10.11656 -10.10825 -10.09597 -0.94650 -0.86285 -0.78656 -0.72682 -0.68972 -0.68028 -0.64646 -0.61799 -0.57469 -0.55690 -0.51748 -0.48146 -0.46657 -0.42959 -0.39592 -0.38140 -0.37642 -0.36771 -0.36502 -0.35359 -0.33760 -0.32734 -0.31991 -0.30755 -0.29433 -0.28976 -0.28315 -0.27518 -0.23173 -0.21974 -0.19685 -0.18204 -0.17315 -0.15562 -0.15027 0.05162 0.05357 0.07352 0.09943 0.10791 0.11440 0.14505 0.15311 0.15894 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2.45566 2.48161 2.52661 2.57693 2.60679 2.64777 2.67095 2.70494 2.72085 2.75348 2.79148 2.79776 2.80537 2.81872 2.87629 2.92640 3.03647 3.05954 3.12449 3.38969 3.49140 5.92286 -0.4541 -1.4042 6.8381 6.9955 -97.2061 -112.3559 -114.3462 4.8949 -0.1373 15.3318 10.7633 -4.3865 -6.3768 4.8949 -0.1373 15.3318 -285.6537 99.8795 170.3502 -110.2203 64.6790 28.8775 -108.8933 2.8136 79.3634 1.0398 -2790.7926 -2562.7765 -912.0319 970.2601 -41.1648 931.1031 290.1882 13.6480 374.1282 -935.6355 -632.2839 -664.1132 88.0379 24.1154 327.0692 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:6,7,22,18,20,16,17,5,15,1,3,2;14/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:25nC3O1NHC3CCHHHHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.2304,-.5828,.0797;-.8284,-1.6724,.1384;1.1486,-.4868,-.0375;1.5366,.421,-.3001;-.9559,.6853,.1641;-.283,1.9903,.4498;-2.4435,.6528,.0363;.4476,1.9045,1.2654;.2871,2.3705,-.4124;-1.0176,2.7549,.7274;-2.8001,-.3447,-.2286;-2.929,.9546,.9788;-2.7833,1.3724,-.7241;2.9163,2.4296,-1.4902;2.0821,-1.5374,-.0519;3.409,-1.216,-.4031;1.7729,-2.8676,.2933;4.3952,-2.198,-.4071;3.6493,-.193,-.6814;2.7771,-3.8374,.2842;.7569,-3.126,.5525;4.091,-3.5188,-.063;5.4101,-1.9235,-.6854;2.5186,-4.8594,.5535;4.8631,-4.2842,-.0686; 0.000000 1.244205 0.000000 1.387293 2.311872 0.000000 2.067408 3.188628 1.021578 0.000000 1.463456 2.361279 2.417315 2.549066 0.000000 2.600121 3.716066 2.902260 2.517168 1.495730 0.000000 2.535040 2.832906 3.769251 4.000993 1.493458 2.574397 0.000000 2.837667 3.961315 2.812008 2.416084 2.160796 1.098337 3.381740 0.000000 3.038421 4.229899 3.007816 2.318284 2.171841 1.101361 3.256951 1.748661 0.000000 3.489915 4.470251 3.973166 3.609232 2.145731 1.095992 2.632463 1.777457 1.774515 0.000000 2.599070 2.405259 3.955872 4.404342 2.148550 3.499682 1.091873 4.223555 4.115382 3.701159 0.000000 3.233323 3.466943 4.442664 4.675648 2.151601 2.890233 1.102315 3.519383 3.779284 2.637767 1.778293 0.000000 3.314569 3.719722 4.403163 4.443679 2.144851 2.830398 1.100676 3.831452 3.243511 2.671317 1.787222 1.759411 0.000000 4.630492 5.788038 3.706858 2.711927 4.557751 3.767302 5.849361 3.736731 2.842211 4.527558 6.478124 6.514531 5.847252 0.000000 2.505228 2.919776 1.405485 2.048071 3.770489 4.276711 5.028488 4.031576 4.315536 5.351554 5.028888 5.690642 5.708845 4.301418 0.000000 3.725485 4.296122 2.403077 2.489231 4.794678 4.963756 6.159308 4.614236 4.754939 6.053136 6.272371 6.840411 6.719174 3.836021 1.409738 0.000000 3.046135 2.866919 2.483372 3.350006 4.481765 5.277314 5.498832 5.047170 5.490252 6.291837 5.248819 6.098106 6.306478 5.705118 1.408534 2.426791 0.000000 4.923577 5.278182 3.688479 3.878387 6.105200 6.337294 7.422318 5.933837 6.143885 7.423978 7.432280 8.093374 8.023623 4.977419 2.431637 1.391694 2.795543 0.000000 3.972860 4.786483 2.598962 2.232934 4.763841 4.637853 6.192973 4.294187 4.236566 5.696868 6.467101 6.880939 6.620495 2.840680 2.158728 1.087107 3.409445 2.156741 0.000000 4.436084 4.208059 3.739214 4.473699 5.865531 6.584327 6.890389 6.273626 6.724806 7.619305 6.600534 7.483638 7.686112 6.514850 2.426058 2.782687 1.396048 2.404959 3.869749 0.000000 2.768773 2.190373 2.732549 3.730418 4.196547 5.221916 4.978809 5.090174 5.600286 6.145272 4.582420 5.515355 5.865045 6.300851 2.155204 3.405107 1.079927 3.875424 4.300139 2.158478 0.000000 5.226339 5.258320 4.225058 4.701380 6.572452 7.052999 7.753153 6.667132 7.019639 8.129018 7.588795 8.389080 8.462662 6.228981 2.821627 2.425603 2.434021 1.398379 3.411519 1.395869 3.413079 0.000000 5.847904 6.297617 4.543589 4.544142 6.932051 7.001305 8.296806 6.563938 6.690180 8.074540 8.373104 8.977378 8.831548 5.081001 3.409690 2.141179 3.883025 1.087566 2.468834 3.396416 4.962878 2.161513 0.000000 5.105925 4.640223 4.620130 5.438334 6.554980 7.401205 7.434652 7.109564 7.627832 8.397138 7.020200 7.978700 8.281173 7.580554 3.404776 3.870688 2.142695 3.395221 4.957729 1.088047 2.471455 2.156339 4.302888 0.000000 6.298112 6.265596 5.312141 5.767004 7.655807 8.131472 8.818824 7.718557 8.083529 9.206784 8.618057 9.447709 9.533878 7.133481 3.908868 3.411783 3.418649 2.164710 4.311270 2.162341 4.311383 1.087245 2.500471 2.492926 0.000000 0.5154332 0.3959421 0.2284710 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 0.7531 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 13 17 14 1 13 13 13 1 1 1 1 1 1 79 13 13 13 13 1 13 1 13 1 1 1 0.00567 0.03005 -0.00861 0.00018 0.21350 -0.00607 -0.01037 0.00103 0.00354 0.00727 0.00108 0.00501 0.00077 0.00001 0.00288 0.00257 0.00202 -0.00269 -0.00042 -0.00200 -0.00032 0.00697 0.00010 0.00003 -0.00086 6.36935 -18.21775 -2.78291 0.81877 240.01564 -6.82031 -11.66036 4.58477 15.81390 32.48266 4.82797 22.39752 3.46389 0.01065 3.23377 2.88514 2.27112 -3.02651 -1.85684 -2.25087 -1.43240 7.83139 0.43784 0.13575 -3.85508 2.27274 -6.50054 -0.99301 0.29216 85.64355 -2.43366 -4.16071 1.63596 5.64279 11.59062 1.72274 7.99199 1.23600 0.00380 1.15389 1.02949 0.81039 -1.07993 -0.66257 -0.80316 -0.51112 2.79443 0.15623 0.04844 -1.37559 2.12459 -6.07679 -0.92828 0.27311 80.06060 -2.27501 -3.88948 1.52931 5.27495 10.83505 1.61044 7.47101 1.15543 0.00355 1.07867 0.96238 0.75756 -1.00953 -0.61937 -0.75081 -0.47780 2.61227 0.14605 0.04528 -1.28592 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 -0.089432 -0.230365 0.010715 0.007774 -0.153961 -0.006428 0.015241 -0.001557 -0.005065 -0.005924 0.006742 0.008666 0.007144 -0.015949 -0.012975 -0.010512 -0.008276 0.003433 0.000302 0.002574 0.000867 -0.024362 0.000679 -0.000061 -0.000244 -0.050141 -0.082481 0.006095 -0.003530 -0.097009 -0.001293 -0.007420 0.000162 0.004306 -0.001287 -0.003834 -0.004530 -0.003376 -0.005243 -0.011834 -0.010612 -0.006928 0.004098 0.000759 0.001551 0.001362 -0.020309 0.000164 0.000940 0.000845 0.139574 0.312847 -0.016810 -0.004244 0.250970 0.007722 -0.007821 0.001395 0.000758 0.007211 -0.002908 -0.004136 -0.003769 0.021192 0.024810 0.021124 0.015204 -0.007531 -0.001061 -0.004125 -0.002229 0.044671 -0.000844 -0.000879 -0.000600 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 -0.000740 0.006213 -0.005633 -0.003232 0.095656 0.001031 -0.001783 0.004864 0.000094 0.000200 0.003434 0.000458 -0.004439 0.008741 -0.000539 0.000443 0.000127 -0.001425 0.000270 -0.001622 -0.002551 0.001973 -0.000584 -0.000620 -0.003952 -0.001777 -0.006983 0.002548 0.000189 -0.190997 0.000279 0.001604 0.005076 -0.001210 0.000079 0.004150 -0.003570 -0.000387 -0.014393 0.006794 0.005690 0.008399 -0.001698 -0.000113 -0.001372 -0.000195 0.012165 -0.000056 0.000049 0.001112 0.076730 0.286964 -0.000614 -0.001929 -0.237355 0.004349 -0.001397 0.003656 0.005891 0.005274 -0.000535 -0.001006 -0.001069 -0.025701 0.012967 0.009376 0.007323 -0.003560 -0.000893 -0.000972 -0.001193 0.020601 -0.000293 -0.000485 0.000303 0.9999 0.0107 0.0042 -0.0086 0.9427 -0.3336 -0.0075 0.3335 0.9427 -0.0894 -0.0773 0.1667 -12.003 -10.371 22.374 -4.283 -3.701 7.984 -4.004 -3.46 7.463 1 C 13 -0.6469 0.6736 -0.3574 0.7625 0.5744 -0.2977 -0.0047 0.4651 0.8852 -0.2407 -0.223 0.4637 17.416 16.133 -33.549 6.215 5.757 -11.971 5.809 5.381 -11.191 2 O 17 -0.0905 0.0044 0.9959 0.5487 0.8348 0.0462 0.8311 -0.5506 0.078 -0.017 0.0024 0.0147 -0.657 0.091 0.566 -0.235 0.032 0.202 -0.219 0.03 0.189 3 N 14 0.1535 0.7019 0.6955 -0.2209 -0.6617 0.7165 0.9631 -0.2637 0.0535 -0.0061 -0.0025 0.0087 -3.28 -1.345 4.625 -1.171 -0.48 1.65 -1.094 -0.449 1.543 4 H 1 0.9395 -0.0826 0.3324 -0.072 0.9012 0.4275 -0.3348 -0.4255 0.8407 -0.2299 -0.2172 0.4472 -30.856 -29.152 60.007 -11.01 -10.402 21.412 -10.292 -9.724 20.016 5 C 13 0.9725 -0.2275 0.0499 0.2293 0.898 -0.3755 0.0406 0.3766 0.9255 -0.0067 -0.0028 0.0095 -0.893 -0.382 1.275 -0.319 -0.136 0.455 -0.298 -0.128 0.425 6 C 13 -0.002 0.6538 0.7567 0.1098 0.7523 -0.6496 0.994 -0.0818 0.0733 -0.009 -0.0065 0.0155 -1.212 -0.869 2.081 -0.432 -0.31 0.742 -0.404 -0.29 0.694 7 C 13 0.8312 -0.4363 -0.3447 0.0815 0.7088 -0.7007 0.55 0.5543 0.6247 -0.0062 -0.0029 0.0091 -3.316 -1.543 4.86 -1.183 -0.551 1.734 -1.106 -0.515 1.621 8 H 1 0.889 -0.2399 0.3901 -0.4555 -0.5509 0.6993 -0.0471 0.7994 0.599 -0.0056 -0.0031 0.0087 -2.999 -1.651 4.65 -1.07 -0.589 1.659 -1.0 -0.551 1.551 9 H 1 0.9976 -0.0663 0.0206 0.0687 0.8996 -0.4313 0.0101 0.4317 0.902 -0.0059 -0.0038 0.0097 -3.167 -2.028 5.195 -1.13 -0.724 1.854 -1.056 -0.676 1.733 10 H 1 -0.3806 0.7019 0.6021 -0.0774 -0.673 0.7356 0.9215 0.2334 0.3105 -0.0062 -0.0029 0.009 -3.284 -1.523 4.807 -1.172 -0.544 1.715 -1.095 -0.508 1.603 11 H 1 0.1749 0.5994 0.7811 -0.1908 0.799 -0.5703 0.9659 0.0493 -0.2541 -0.0057 -0.0039 0.0096 -3.045 -2.092 5.138 -1.087 -0.747 1.833 -1.016 -0.698 1.714 12 H 1 0.2948 0.8068 0.512 -0.176 -0.4808 0.859 0.9392 -0.3434 3.0E-4 -0.0057 -0.0031 0.0088 -3.028 -1.649 4.678 -1.081 -0.589 1.669 -1.01 -0.55 1.56 13 H 1 0.3824 0.725 0.5729 0.8806 -0.4738 0.0118 -0.28 -0.4999 0.8196 -0.0209 -0.0208 0.0418 -2.809 -2.796 5.605 -1.002 -0.998 2.0 -0.937 -0.933 1.87 14 Br 79 0.5542 0.7672 -0.3228 0.8194 -0.571 0.0497 0.1462 0.292 0.9452 -0.0177 -0.0122 0.0299 -2.372 -1.635 4.008 -0.847 -0.584 1.43 -0.791 -0.546 1.337 15 C 13 0.4191 0.8571 -0.2995 0.8941 -0.447 -0.028 0.1579 0.256 0.9537 -0.0137 -0.0109 0.0246 -1.835 -1.464 3.299 -0.655 -0.522 1.177 -0.612 -0.488 1.1 16 C 13 0.782 0.4992 -0.3731 -0.5575 0.828 -0.0607 0.2786 0.2554 0.9258 -0.0122 -0.0076 0.0198 -1.637 -1.013 2.65 -0.584 -0.362 0.946 -0.546 -0.338 0.884 17 C 13 0.1629 0.2778 0.9467 0.8809 0.3912 -0.2664 -0.4443 0.8774 -0.181 -0.0089 0.0033 0.0056 -1.19 0.445 0.745 -0.425 0.159 0.266 -0.397 0.148 0.249 18 C 13 0.0015 0.3783 0.9257 0.9525 -0.2825 0.1139 0.3045 0.8815 -0.3607 -0.0014 2.0E-4 0.0012 -0.761 0.111 0.65 -0.271 0.04 0.232 -0.254 0.037 0.217 19 H 1 0.2269 0.208 0.9514 0.5193 0.8006 -0.2989 0.8239 -0.5619 -0.0737 -0.0047 9.0E-4 0.0038 -0.626 0.116 0.51 -0.223 0.041 0.182 -0.209 0.039 0.17 20 C 13 0.334 0.4322 0.8377 0.6833 0.5011 -0.531 -0.6493 0.7497 -0.1279 -0.0029 -9.0E-4 0.0038 -1.559 -0.455 2.014 -0.556 -0.162 0.719 -0.52 -0.152 0.672 21 H 1 0.7006 0.6467 -0.3015 -0.6961 0.7124 -0.0893 0.157 0.2725 0.9493 -0.0278 -0.0248 0.0526 -3.727 -3.331 7.058 -1.33 -1.188 2.518 -1.243 -1.111 2.354 22 C 13 0.1472 0.3219 0.9353 0.5398 0.7662 -0.3487 0.8288 -0.5562 0.061 -0.001 -1.0E-4 0.0011 -0.509 -0.061 0.569 -0.181 -0.022 0.203 -0.17 -0.02 0.19 23 H 1 0.1325 0.2781 0.9514 0.9051 0.3572 -0.2305 -0.404 0.8917 -0.2044 -0.001 -3.0E-4 0.0013 -0.541 -0.17 0.711 -0.193 -0.061 0.254 -0.18 -0.057 0.237 24 H 1 -1.78657246e-01 -5.52473680e-01 2.69031482e+00 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 -0.028537677 0.059279819 0.008185796 -0.013009007 -0.037136543 -0.001220612 0.027323942 -0.014900214 0.001950060 -0.002362099 0.000087294 -0.002065233 0.000747651 -0.052288123 0.051826087 -0.003866409 -0.006271032 -0.004251351 0.006448308 -0.002335778 0.008847218 0.001699065 0.000709792 -0.000084522 0.000021666 0.004249146 -0.000209376 0.000406128 0.003251658 0.004324910 -0.000069967 -0.000335722 -0.001210077 -0.005286368 -0.001099238 0.001140264 -0.001014698 0.001855979 -0.001129676 0.022841234 0.034041376 -0.063975409 -0.014477049 0.019818858 -0.003117311 0.008390707 -0.002838643 -0.000537891 0.001613499 -0.009041100 0.002526305 -0.001802651 0.003284986 -0.000514895 -0.000284572 0.000031222 -0.000121993 -0.003729947 0.003084602 0.000113441 -0.000592977 0.001781572 -0.000854693 0.004323361 -0.003890777 0.000356790 0.000856158 0.000022979 -0.000212142 -0.000163965 -0.000796862 0.000293117 0.000525667 -0.000565250 -0.000058806 0.063975409 0.016028181 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 0.7536 0.7546 0.7555 0.7561 0.7563 0.7559 0.7560 0.7561 0.7562 0.7562 0.7564 0.7564 0.7564 0.7562 0.7562 0.7562 0.7562 0.7562 0.7562 0.7562 0.7562 0.7562 0.7562 0.7562 0.7562 open 1 1 1 -531.807489954704 -531.807491917928 -0.000001963224 -531.807491947036 -0.000000029108 -531.807491947876 -0.000000000840 -531.807491948445 -0.000000000569 -531.807491948554 -0.000000000109 -531.807491948575 -0.000000000020 -531.807491948566 0.000000000008 -531.807491949 8 0.7562 5.194750983951e+02 -2.678848718770e+03 9.100486267867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=437344707. IVT= 162005 IEndB= 162005 NGot= 1073741824 MDV= 644820678 LenX= 644820678 LenY= 644774012 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. 0.7562 (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 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 13 17 14 1 13 13 13 1 1 1 1 1 1 79 13 13 13 13 1 13 1 13 1 1 1 -0.02790 0.02995 0.00630 -0.00050 0.11809 -0.02379 -0.02552 0.01347 0.02384 0.00160 0.00058 0.02037 0.01695 0.00000 -0.00372 0.00272 0.00251 -0.00191 -0.00030 -0.00189 -0.00026 0.00283 0.00013 0.00013 -0.00031 -31.36762 -18.15724 2.03618 -2.22281 132.75335 -26.74105 -28.68455 60.21061 106.56201 7.16145 2.58463 91.03009 75.75894 -0.00029 -4.18490 3.05538 2.82670 -2.14983 -1.34771 -2.12010 -1.15041 3.18261 0.56504 0.58567 -1.40006 -11.19275 -6.47895 0.72656 -0.79315 47.36970 -9.54187 -10.23536 21.48464 38.02397 2.55538 0.92226 32.48180 27.03267 -0.00010 -1.49327 1.09023 1.00864 -0.76711 -0.48090 -0.75650 -0.41049 1.13563 0.20162 0.20898 -0.49958 -10.46311 -6.05660 0.67920 -0.74145 44.28175 -8.91986 -9.56813 20.08410 35.54526 2.38880 0.86214 30.36437 25.27046 -0.00010 -1.39593 1.01916 0.94288 -0.71711 -0.44955 -0.70719 -0.38374 1.06160 0.18848 0.19536 -0.46701 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 0.001065 -0.293774 -0.046267 0.007702 -0.435856 -0.012283 0.011076 0.002681 -0.000824 -0.007140 0.010126 0.011652 0.009404 0.002623 0.008394 -0.006720 -0.007528 0.004330 0.001485 0.004566 0.001147 -0.008308 0.000481 0.000451 0.000361 0.024555 -0.254973 -0.055199 -0.000051 -0.405786 0.004670 -0.012843 0.000747 0.005334 0.012378 -0.003485 -0.006878 -0.004161 -0.001273 0.005566 -0.009298 -0.006789 0.003915 -0.000094 0.003839 0.001858 -0.008779 0.000179 0.000365 0.000164 -0.025620 0.548746 0.101466 -0.007652 0.841642 0.007613 0.001767 -0.003428 -0.004511 -0.005237 -0.006642 -0.004774 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-2.05543160e+00 2.33293474e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.6678 -5.2244 5.9297 14.0924 -127.1246 -121.8524 -103.5197 -30.0206 17.2460 15.3007 -9.6257 -4.3535 13.9792 -30.0206 17.2460 15.3007 -518.0972 36.2717 95.4697 -219.4067 -48.3709 71.1186 -180.2532 15.1189 70.0456 45.6856 -3968.1233 -2861.5904 -455.8435 163.9237 420.0092 233.8831 270.2006 362.3037 244.2698 -1318.6757 -816.9483 -614.0658 214.4612 226.3656 105.3068 0 -531.8074919 0.756179 0. 0.750027 9.325E-9 8.076E-6 -7.1564683,-3.2367137,10.393182,-22.319578,12.8219745,11.3757085 C01 [X(C10H12Br1N1O1)] -2.1890559 -3.6498428 2.2059659 -0.000028364 -0.000026485 0.000005783 0.000015673 0.000017072 0.000006699 0.000018786 0.000004945 0.000007536 -0.000002251 -0.000006703 -0.000008583 -0.000005101 -0.000007111 -0.000011814 -0.000005981 0.000006270 0.000002062 -0.000005779 0.000001459 0.000011219 0.000001939 0.000004962 -0.000009574 -0.000001075 -0.000002099 -0.000011997 0.000000254 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AuxInfo=1/0/N:6,7,22,18,20,16,17,5,15,1,3,2;14/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:25nC3O1NHC3CCHHHHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.2304,-.5828,.0797;-.8284,-1.6724,.1384;1.1486,-.4868,-.0375;1.5366,.421,-.3001;-.9559,.6853,.1641;-.283,1.9903,.4498;-2.4435,.6528,.0363;.4476,1.9045,1.2654;.2871,2.3705,-.4124;-1.0176,2.7549,.7274;-2.8001,-.3447,-.2286;-2.929,.9546,.9788;-2.7833,1.3724,-.7241;2.9163,2.4296,-1.4902;2.0821,-1.5374,-.0519;3.409,-1.216,-.4031;1.7729,-2.8676,.2933;4.3952,-2.198,-.4071;3.6493,-.193,-.6814;2.7771,-3.8374,.2842;.7569,-3.126,.5525;4.091,-3.5188,-.063;5.4101,-1.9235,-.6854;2.5186,-4.8594,.5535;4.8631,-4.2842,-.0686; Gaussian 09 GINC-G1NODER29 ROOT Title Card Required ES64L-G09RevD.01 UB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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:6,7,22,18,20,16,17,5,15,1,3,2;14/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:25nC3O1NHC3CCHHHHHHBr0C3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.2304,-.5828,.0797;-.8284,-1.6724,.1384;1.1486,-.4868,-.0375;1.5366,.421,-.3001;-.9559,.6853,.1641;-.283,1.9903,.4498;-2.4435,.6528,.0363;.4476,1.9045,1.2654;.2871,2.3705,-.4124;-1.0176,2.7549,.7274;-2.8001,-.3447,-.2286;-2.929,.9546,.9788;-2.7833,1.3724,-.7241;2.9163,2.4296,-1.4902;2.0821,-1.5374,-.0519;3.409,-1.216,-.4031;1.7729,-2.8676,.2933;4.3952,-2.198,-.4071;3.6493,-.193,-.6814;2.7771,-3.8374,.2842;.7569,-3.126,.5525;4.091,-3.5188,-.063;5.4101,-1.9235,-.6854;2.5186,-4.8594,.5535;4.8631,-4.2842,-.0686; 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/3504879.1.iqtc09bis.q/Gau-32403.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 1.2442 1.3873 1.4635 1.0216 1.4055 1.4957 1.4935 4.5578 1.0983 1.1014 1.096 1.0919 1.1023 1.1007 1.4097 1.4085 1.3917 1.0871 1.396 1.0799 1.3984 1.0876 1.3959 1.088 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 25 122.8407 121.189 115.9549 117.4355 127.5416 114.1658 122.9588 118.0318 83.6591 118.9113 49.7045 145.4419 111.8997 112.6105 110.8279 105.3019 108.1963 107.7179 111.4694 111.0734 110.6327 108.2801 109.2007 106.0021 117.211 123.8907 118.8788 120.4523 119.1062 120.4382 119.7724 119.4271 120.7976 120.7706 118.945 120.2842 121.3393 118.6883 119.9723 118.7865 120.6116 120.6016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 25 165.8149 -2.9019 -15.5989 175.6844 163.8345 -12.5221 -164.1142 -14.777 168.8663 17.2742 169.7106 -11.9188 0.6828 179.0535 -44.2588 74.1352 -165.1239 132.0673 -109.5387 11.2022 -88.009 30.385 151.1259 -6.7788 114.0688 -128.4946 176.7132 -62.4391 54.9975 116.7542 -122.3982 -4.9616 178.4123 -2.247 -0.0431 179.2976 -178.2486 2.3728 0.0966 -179.2821 -0.0417 179.7898 -179.3736 0.4579 -0.0675 -179.9813 179.3025 -0.6113 0.0718 179.8962 -179.7575 0.067 -0.017 -179.8415 179.8957 0.0712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00086 0.00222 0.00426 0.00641 0.00732 0.00996 0.01296 0.01626 0.01797 0.01903 0.02205 0.02263 0.02572 0.02643 0.02683 0.02869 0.03169 0.03401 0.04414 0.04538 0.04632 0.04680 0.05682 0.11039 0.11514 0.12216 0.12253 0.12397 0.12466 0.13053 0.13231 0.14105 0.14390 0.14616 0.15133 0.16712 0.17367 0.17930 0.19194 0.19279 0.20905 0.23251 0.28821 0.30825 0.31798 0.32186 0.32509 0.33151 0.33452 0.33793 0.34607 0.35130 0.35385 0.35666 0.35789 0.36055 0.36512 0.37578 0.38134 0.41453 0.42056 0.43328 0.46375 0.47242 0.50789 0.55318 0.73423 0.88316 Angle between quadratic step and forces= 74.96 degrees. 1 2 0.00027557 0.00000005 0.00000004 0.00000001 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 2.35121 2.62160 2.76553 1.93050 2.65598 2.82652 2.82223 8.61290 2.07556 2.08127 2.07112 2.06334 2.08307 2.07998 2.66402 2.66174 2.62992 2.05434 2.63815 2.04077 2.64255 2.05520 2.63781 2.05611 2.05459 2.14397 2.11515 2.02379 2.04964 2.22602 1.99257 2.14604 2.06004 1.46013 2.07539 0.86751 2.53844 1.95302 1.96542 1.93431 1.83787 1.88838 1.88003 1.94551 1.93860 1.93090 1.88984 1.90591 1.85009 2.04572 2.16230 2.07483 2.10229 2.07880 2.10204 2.09042 2.08440 2.10832 2.10785 2.07598 2.09935 2.11777 2.07150 2.09391 2.07322 2.10507 2.10490 2.89402 -0.05065 -0.27225 3.06627 2.85945 -0.21855 -2.86433 -0.25791 2.94727 0.30149 2.96201 -0.20802 0.01192 3.12507 -0.77246 1.29390 -2.88196 2.30501 -1.91181 0.19552 -1.53605 0.53032 2.63764 -0.11831 1.99088 -2.24265 3.08423 -1.08977 0.95989 2.03774 -2.13625 -0.08660 3.11388 -0.03922 -0.00075 3.12933 -3.11102 0.04141 0.00169 -3.12906 -0.00073 3.13792 -3.13066 0.00799 -0.00118 -3.14127 3.12942 -0.01067 0.00125 3.13978 -3.13736 0.00117 -0.00030 -3.13883 3.13977 0.00124 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00008 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00069 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 0.00003 0.00002 0.00000 0.00007 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00029 0.00028 -0.00032 0.00024 -0.00005 0.00025 0.00016 -0.00001 0.00029 0.00019 -0.00057 -0.00061 -0.00002 -0.00006 0.00005 0.00002 0.00004 -0.00025 -0.00028 -0.00026 -0.00021 -0.00024 -0.00022 -0.00053 -0.00056 -0.00053 -0.00024 -0.00027 -0.00025 -0.00035 -0.00038 -0.00035 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00008 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00069 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 0.00003 0.00002 0.00000 0.00007 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00029 0.00028 -0.00032 0.00024 -0.00005 0.00025 0.00016 -0.00001 0.00029 0.00019 -0.00057 -0.00061 -0.00002 -0.00006 0.00005 0.00002 0.00004 -0.00025 -0.00028 -0.00026 -0.00021 -0.00024 -0.00022 -0.00053 -0.00056 -0.00053 -0.00024 -0.00027 -0.00025 -0.00035 -0.00038 -0.00035 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 2.35116 2.62168 2.76554 1.93049 2.65597 2.82655 2.82223 8.61359 2.07556 2.08129 2.07112 2.06335 2.08307 2.07997 2.66403 2.66173 2.62991 2.05434 2.63815 2.04076 2.64256 2.05520 2.63780 2.05611 2.05459 2.14397 2.11519 2.02376 2.04961 2.22598 1.99255 2.14599 2.06008 1.46015 2.07539 0.86757 2.53847 1.95301 1.96542 1.93433 1.83785 1.88839 1.88004 1.94551 1.93858 1.93091 1.88983 1.90591 1.85011 2.04573 2.16230 2.07481 2.10229 2.07880 2.10204 2.09043 2.08440 2.10829 2.10785 2.07598 2.09936 2.11777 2.07149 2.09392 2.07321 2.10508 2.10489 2.89373 -0.05037 -0.27257 3.06651 2.85941 -0.21830 -2.86417 -0.25792 2.94756 0.30169 2.96144 -0.20863 0.01189 3.12501 -0.77241 1.29393 -2.88192 2.30476 -1.91209 0.19525 -1.53626 0.53008 2.63742 -0.11884 1.99032 -2.24319 3.08398 -1.09004 0.95964 2.03739 -2.13663 -0.08695 3.11389 -0.03923 -0.00071 3.12935 -3.11103 0.04141 0.00164 -3.12910 -0.00075 3.13791 -3.13066 0.00800 -0.00116 -3.14126 3.12944 -0.01067 0.00125 3.13978 -3.13737 0.00117 -0.00029 -3.13883 3.13979 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001194 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.106946e-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 1.2442 1.3873 1.4635 1.0216 1.4055 1.4957 1.4935 4.5578 1.0983 1.1014 1.096 1.0919 1.1023 1.1007 1.4097 1.4085 1.3917 1.0871 1.396 1.0799 1.3984 1.0876 1.3959 1.088 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 122.8407 121.189 115.9549 117.4355 127.5416 114.1658 122.9588 118.0318 83.6591 118.9113 49.7045 145.4419 111.8997 112.6105 110.8279 105.3019 108.1963 107.7179 111.4694 111.0734 110.6327 108.2801 109.2007 106.0021 117.211 123.8907 118.8788 120.4523 119.1062 120.4382 119.7724 119.4271 120.7976 120.7706 118.945 120.2842 121.3393 118.6883 119.9723 118.7865 120.6116 120.6016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 165.8149 -2.9019 -15.5989 175.6844 163.8345 -12.5221 -164.1142 -14.777 168.8663 17.2742 169.7106 -11.9188 0.6828 179.0535 -44.2588 74.1352 -165.1239 132.0673 -109.5387 11.2022 -88.009 30.385 151.1259 -6.7788 114.0688 -128.4946 176.7132 -62.4391 54.9975 116.7542 -122.3982 -4.9616 178.4123 -2.247 -0.0431 179.2976 -178.2486 2.3728 0.0966 -179.2821 -0.0417 179.7898 -179.3736 0.4579 -0.0675 -179.9813 179.3025 -0.6113 0.0718 179.8962 -179.7575 0.067 -0.017 -179.8415 179.8957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0231671868 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 1.244205 0.000000 1.387293 2.311872 0.000000 2.067408 3.188628 1.021578 0.000000 1.463456 2.361279 2.417315 2.549066 0.000000 2.600121 3.716066 2.902260 2.517168 1.495730 0.000000 2.535040 2.832906 3.769251 4.000993 1.493458 2.574397 0.000000 2.837667 3.961315 2.812008 2.416084 2.160796 1.098337 3.381740 0.000000 3.038421 4.229899 3.007816 2.318284 2.171841 1.101361 3.256951 1.748661 0.000000 3.489915 4.470251 3.973166 3.609232 2.145731 1.095992 2.632463 1.777457 1.774515 0.000000 2.599070 2.405259 3.955872 4.404342 2.148550 3.499682 1.091873 4.223555 4.115382 3.701159 0.000000 3.233323 3.466943 4.442664 4.675648 2.151601 2.890233 1.102315 3.519383 3.779284 2.637767 1.778293 0.000000 3.314569 3.719722 4.403163 4.443679 2.144851 2.830398 1.100676 3.831452 3.243511 2.671317 1.787222 1.759411 0.000000 4.630492 5.788038 3.706858 2.711927 4.557751 3.767302 5.849361 3.736731 2.842211 4.527558 6.478124 6.514531 5.847252 0.000000 2.505228 2.919776 1.405485 2.048071 3.770489 4.276711 5.028488 4.031576 4.315536 5.351554 5.028888 5.690642 5.708845 4.301418 0.000000 3.725485 4.296122 2.403077 2.489231 4.794678 4.963756 6.159308 4.614236 4.754939 6.053136 6.272371 6.840411 6.719174 3.836021 1.409738 0.000000 3.046135 2.866919 2.483372 3.350006 4.481765 5.277314 5.498832 5.047170 5.490252 6.291837 5.248819 6.098106 6.306478 5.705118 1.408534 2.426791 0.000000 4.923577 5.278182 3.688479 3.878387 6.105200 6.337294 7.422318 5.933837 6.143885 7.423978 7.432280 8.093374 8.023623 4.977419 2.431637 1.391694 2.795543 0.000000 3.972860 4.786483 2.598962 2.232934 4.763841 4.637853 6.192973 4.294187 4.236566 5.696868 6.467101 6.880939 6.620495 2.840680 2.158728 1.087107 3.409445 2.156741 0.000000 4.436084 4.208059 3.739214 4.473699 5.865531 6.584327 6.890389 6.273626 6.724806 7.619305 6.600534 7.483638 7.686112 6.514850 2.426058 2.782687 1.396048 2.404959 3.869749 0.000000 2.768773 2.190373 2.732549 3.730418 4.196547 5.221916 4.978809 5.090174 5.600286 6.145272 4.582420 5.515355 5.865045 6.300851 2.155204 3.405107 1.079927 3.875424 4.300139 2.158478 0.000000 5.226339 5.258320 4.225058 4.701380 6.572452 7.052999 7.753153 6.667132 7.019639 8.129018 7.588795 8.389080 8.462662 6.228981 2.821627 2.425603 2.434021 1.398379 3.411519 1.395869 3.413079 0.000000 5.847904 6.297617 4.543589 4.544142 6.932051 7.001305 8.296806 6.563938 6.690180 8.074540 8.373104 8.977378 8.831548 5.081001 3.409690 2.141179 3.883025 1.087566 2.468834 3.396416 4.962878 2.161513 0.000000 5.105925 4.640223 4.620130 5.438334 6.554980 7.401205 7.434652 7.109564 7.627832 8.397138 7.020200 7.978700 8.281173 7.580554 3.404776 3.870688 2.142695 3.395221 4.957729 1.088047 2.471455 2.156339 4.302888 0.000000 6.298112 6.265596 5.312141 5.767004 7.655807 8.131472 8.818824 7.718557 8.083529 9.206784 8.618057 9.447709 9.533878 7.133481 3.908868 3.411783 3.418649 2.164710 4.311270 2.162341 4.311383 1.087245 2.500471 2.492926 0.000000 0.5154332 0.3959421 0.2284710 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 open 1 1 1 -531.807491948581 -531.807491949 1 0.7562 5.194750999594e+02 -2.678848721418e+03 9.100486278705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=437344707. IVT= 162005 IEndB= 162005 NGot= 1073741824 MDV= 644820678 LenX= 644820678 LenY= 644774012 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. 0.7562 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: UHF open 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= 1073741164 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=440906365. 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= 1.89D-12 1.28D-08 XBig12= 4.54D+02 1.09D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-12 1.28D-08 XBig12= 6.60D+01 1.52D+00. 75 vectors produced by pass 2 Test12= 1.89D-12 1.28D-08 XBig12= 9.06D-01 1.61D-01. 75 vectors produced by pass 3 Test12= 1.89D-12 1.28D-08 XBig12= 8.02D-03 1.56D-02. 75 vectors produced by pass 4 Test12= 1.89D-12 1.28D-08 XBig12= 5.17D-05 1.10D-03. 52 vectors produced by pass 5 Test12= 1.89D-12 1.28D-08 XBig12= 1.57D-07 2.76D-05. 10 vectors produced by pass 6 Test12= 1.89D-12 1.28D-08 XBig12= 4.89D-10 1.77D-06. 3 vectors produced by pass 7 Test12= 1.89D-12 1.28D-08 XBig12= 2.65D-12 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 440 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.080 -34.579 192.953 -23.232 -19.907 71.168 254.535 -20.612 235.561 -27.845 -25.318 93.168 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 13 17 14 1 13 13 13 1 1 1 1 1 1 79 13 13 13 13 1 13 1 13 1 1 1 -0.02790 0.02995 0.00630 -0.00050 0.11809 -0.02379 -0.02552 0.01347 0.02384 0.00160 0.00058 0.02037 0.01695 0.00000 -0.00372 0.00272 0.00251 -0.00191 -0.00030 -0.00189 -0.00026 0.00283 0.00013 0.00013 -0.00031 -31.36757 -18.15722 2.03618 -2.22278 132.75333 -26.74105 -28.68454 60.21060 106.56201 7.16143 2.58462 91.03005 75.75895 -0.00029 -4.18487 3.05535 2.82667 -2.14981 -1.34770 -2.12007 -1.15040 3.18258 0.56503 0.58566 -1.40005 -11.19273 -6.47895 0.72656 -0.79314 47.36969 -9.54187 -10.23536 21.48464 38.02397 2.55538 0.92226 32.48179 27.03268 -0.00010 -1.49327 1.09023 1.00863 -0.76711 -0.48089 -0.75649 -0.41049 1.13562 0.20162 0.20898 -0.49957 -10.46310 -6.05660 0.67920 -0.74144 44.28174 -8.91985 -9.56813 20.08410 35.54526 2.38880 0.86214 30.36436 25.27046 -0.00010 -1.39592 1.01916 0.94288 -0.71710 -0.44954 -0.70718 -0.38373 1.06159 0.18847 0.19535 -0.46701 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 0.001065 -0.293774 -0.046267 0.007702 -0.435856 -0.012283 0.011076 0.002681 -0.000824 -0.007140 0.010126 0.011652 0.009404 0.002623 0.008394 -0.006720 -0.007528 0.004330 0.001485 0.004566 0.001147 -0.008308 0.000481 0.000451 0.000361 0.024555 -0.254972 -0.055199 -0.000051 -0.405786 0.004670 -0.012843 0.000747 0.005334 0.012378 -0.003485 -0.006878 -0.004161 -0.001273 0.005566 -0.009298 -0.006789 0.003915 -0.000094 0.003839 0.001858 -0.008779 0.000179 0.000365 0.000164 -0.025620 0.548746 0.101466 -0.007652 0.841642 0.007613 0.001767 -0.003428 -0.004511 -0.005237 -0.006642 -0.004774 -0.005243 -0.001350 -0.013960 0.016017 0.014317 -0.008245 -0.001391 -0.008405 -0.003006 0.017088 -0.000659 -0.000816 -0.000526 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 -0.007033 0.006367 -0.005756 0.002073 0.020939 0.010906 -0.000210 0.008236 0.010401 -0.000743 0.006855 -0.003809 -0.006876 0.001255 -0.004067 -0.000128 -0.001226 -0.001497 0.000162 -0.001894 -0.003314 0.000150 -0.000620 -0.001046 -0.001830 -0.003618 -0.010125 0.024222 -0.002223 -0.123153 -0.003949 -0.000411 0.006893 -0.005001 -0.000225 0.003323 -0.006191 0.006606 -0.001796 -0.003761 0.005175 0.005122 -0.002589 -0.000634 -0.002447 0.000530 0.006096 -0.000105 -0.000027 0.000220 0.010184 0.153493 0.007691 -0.000132 -0.226707 -0.004206 -0.003526 0.006039 -0.003574 0.004519 0.001008 0.002091 -0.003468 -0.000566 -0.003720 0.005014 0.006733 -0.002479 -0.000208 -0.002460 -0.000847 0.006063 -0.000052 -0.000058 0.000286 0.0791 -0.1802 0.9805 0.9606 0.2765 -0.0266 -0.2663 0.944 0.1949 -0.0278 -9.0E-4 0.0286 -3.728 -0.115 3.843 -1.33 -0.041 1.371 -1.244 -0.038 1.282 1 C 13 0.8794 -0.4666 0.0951 0.4761 0.8657 -0.1547 -0.0101 0.1813 0.9834 -0.2982 -0.2789 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