Gaussian 09 GINC-KIMIK2138 EGARCIAP opt freq EM64L-G09RevD.01 3-Jan-2025 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 25 25 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 203.60279999999997 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;7;8;9;10;12;17;19;21;22;23/rA:25nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0653,-3.6027,-.1139;.3101,-2.969,1.0901;.6425,-1.6372,1.0677;.6066,-.9055,-.166;.2212,-1.5794,-1.3728;-.1103,-2.9114,-1.3436;.3301,-3.5443,2.017;.9367,-1.1199,1.9838;.1957,-1.0185,-2.3098;-.4061,-3.4436,-2.249;.9254,.4179,-.1901;2.3279,1.8376,-.4012;.3964,2.8603,-.0461;-.9806,2.7393,.1958;.9832,4.1288,-.1293;-1.7575,3.8793,.3514;-1.4466,1.7517,.2631;.1979,5.2678,.0274;2.0556,4.2278,-.3167;-1.1689,5.1438,.2668;-2.8291,3.7849,.539;.6575,6.256,-.0383;-1.7834,6.0385,.389;1.253,1.6731,-.2189;-.4771,-5.248,-.0826; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7301.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-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 opt freq 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 12 12 12 12 12 1 1 1 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 3 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 /mnt/data/applications/G09/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 R26 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 14 14 15 15 16 16 18 18 20 2 6 25 3 7 4 8 5 11 6 9 10 24 24 14 15 24 16 17 18 19 20 21 20 22 23 1.4115 1.4115 1.6962 1.3729 1.0911 1.4349 1.0924 1.4349 1.3615 1.3729 1.0924 1.0911 1.2976 1.1026 1.4033 1.4001 1.4742 1.3883 1.094 1.3923 1.0931 1.3974 1.092 1.3932 1.0919 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 6 25 25 3 7 7 4 8 8 5 11 11 6 9 9 5 10 10 15 24 24 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 12 13 13 122.1219 118.9666 118.9114 119.0828 119.528 121.3892 120.1724 120.7248 119.1028 119.366 120.3309 120.3013 120.1746 119.1089 120.7165 119.0823 119.5121 121.4056 119.9809 121.3942 118.6248 119.8397 120.4219 119.7384 119.8679 120.2296 119.9025 120.0397 119.8293 120.131 119.9951 119.7531 120.2518 120.2766 119.8342 119.8891 113.2128 129.0283 117.7589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 4 4 11 11 24 24 17 17 -1 -2 181.1144 estimate D2E/DX2|estimate D2E/DX2 180.0654 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 6 6 25 25 2 2 25 25 1 1 7 7 2 2 8 8 3 3 11 11 3 3 5 5 4 4 9 9 15 15 24 24 14 14 24 24 14 14 15 15 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 6 6 6 6 14 14 14 14 15 15 15 15 24 24 24 24 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 3 7 3 7 5 10 5 10 4 8 4 8 5 11 5 11 6 9 6 9 12 13 12 13 1 10 1 10 16 17 16 17 18 19 18 19 11 12 11 12 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 0.0183 179.9903 -179.9318 0.0401 -0.007 179.9658 179.9432 -0.084 0.0037 179.9798 -179.9677 0.0084 -0.0357 179.4801 179.9878 -0.4964 0.0472 -179.9725 -179.4688 0.5116 89.9381 -90.1901 -89.9149 89.9569 -0.026 -179.9982 179.994 0.0218 0.0322 -179.95 -179.8898 0.128 -0.0435 179.9413 179.8807 -0.1346 0.3967 -179.6904 -179.5263 0.3866 0.0113 179.9656 179.9936 -0.0521 0.0112 -179.9723 -179.9736 0.0429 -0.0438 179.9568 -179.9979 0.0026 0.0324 -179.9682 -179.9842 0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.10000e-02 0.10000e-05 F 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 1.80D-06 NBF= 339 NBsUse= 337 1.00D-06 EigRej= 2.50D-07 NBFU= 337 Berny optimization. local minimum Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00468 0.01185 0.01268 0.01764 0.01780 0.01924 0.01977 0.01980 0.02052 0.02122 0.02130 0.02138 0.02150 0.02168 0.02176 0.02184 0.02191 0.02199 0.02255 0.02361 0.02478 0.03267 0.07966 0.13025 0.15442 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16015 0.16100 0.18035 0.20787 0.22002 0.22009 0.22065 0.23340 0.23751 0.24907 0.25001 0.25170 0.30604 0.33389 0.34391 0.34482 0.34537 0.34551 0.34575 0.34594 0.34682 0.34694 0.35219 0.36159 0.38870 0.39402 0.41778 0.42127 0.42299 0.43022 0.45705 0.46406 0.46683 0.47763 0.48312 0.50569 0.53890 0.68635 -1.22487172e-08 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 R26 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 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 2.66293 2.66307 3.22294 2.59258 2.04782 2.70847 2.04998 2.70842 2.56594 2.59265 2.05002 2.04779 2.44810 2.06859 2.64860 2.64291 2.78349 2.62173 2.05361 2.62920 2.05202 2.63859 2.04937 2.63064 2.04906 2.04975 2.13434 2.07464 2.07420 2.07702 2.09087 2.11530 2.09631 2.10760 2.07928 2.08542 2.09805 2.09969 2.09596 2.07988 2.10734 2.07732 2.09047 2.11540 2.09609 2.12120 2.06590 2.08980 2.10392 2.08946 2.09139 2.09912 2.09268 2.09601 2.09032 2.09685 2.09412 2.08929 2.09977 2.09897 2.09194 2.09228 1.98555 2.24612 2.05151 3.15636 3.13951 -0.00060 3.14138 -3.14138 0.00061 -0.00008 3.14079 3.14069 -0.00162 0.00133 3.14154 -3.14066 -0.00045 -0.00140 3.13382 3.14155 -0.00641 0.00071 -3.14101 -3.13450 0.00696 1.57360 -1.56829 -1.56599 1.57532 0.00001 -3.14085 -3.14144 0.00088 0.00055 -3.13841 -3.14071 0.00353 -0.00102 3.13989 3.14025 -0.00203 0.01859 -3.12447 -3.12267 0.01746 0.00056 3.14138 3.13953 -0.00283 0.00038 -3.14024 -3.14052 0.00204 -0.00119 3.14146 3.14117 0.00064 0.00072 3.14125 3.14133 -0.00132 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00016 0.00019 -0.00003 0.00019 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00005 -0.00002 -0.00003 0.00003 0.00002 0.00004 0.00004 -0.00026 0.00041 -0.00017 0.00050 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00005 -0.00006 -0.00010 0.00002 0.00003 0.00006 0.00007 -0.00079 -0.00015 -0.00084 -0.00020 0.00000 0.00000 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00009 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00005 0.00005 -0.00005 -0.00005 -0.00007 -0.00006 0.00003 0.00004 0.00016 -0.00005 0.00015 -0.00005 -0.00034 -0.00005 -0.00014 0.00015 0.00032 0.00018 0.00003 -0.00011 -0.00013 -0.00006 0.00014 0.00021 -0.00012 -0.00013 0.00002 0.00001 0.00000 0.00007 0.00002 0.00010 -0.00003 -0.00003 -0.00005 -0.00005 0.00041 0.00050 0.00043 0.00052 0.00003 0.00002 -0.00004 -0.00005 0.00003 0.00000 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00015 0.00016 -0.00001 0.00015 -0.00005 0.00005 0.00005 -0.00004 -0.00004 -0.00008 -0.00007 0.00002 0.00002 0.00017 -0.00005 0.00017 -0.00005 -0.00037 -0.00010 -0.00016 0.00012 0.00035 0.00020 0.00007 -0.00007 -0.00039 0.00035 -0.00003 0.00071 -0.00013 -0.00013 0.00003 0.00002 -0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00038 0.00035 -0.00040 0.00032 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 2.66293 2.66306 3.22289 2.59257 2.04784 2.70848 2.04999 2.70845 2.56591 2.59264 2.05003 2.04781 2.44811 2.06861 2.64861 2.64290 2.78342 2.62171 2.05361 2.62920 2.05203 2.63861 2.04938 2.63064 2.04908 2.04976 2.13431 2.07465 2.07422 2.07705 2.09088 2.11526 2.09631 2.10758 2.07930 2.08539 2.09809 2.09969 2.09597 2.07990 2.10731 2.07733 2.09048 2.11537 2.09612 2.12119 2.06588 2.08978 2.10393 2.08947 2.09137 2.09913 2.09268 2.09601 2.09031 2.09686 2.09412 2.08928 2.09978 2.09897 2.09195 2.09226 1.98540 2.24628 2.05150 3.15650 3.13946 -0.00055 3.14144 -3.14142 0.00057 -0.00016 3.14072 3.14071 -0.00160 0.00150 3.14149 -3.14049 -0.00050 -0.00178 3.13372 3.14139 -0.00630 0.00106 -3.14081 -3.13443 0.00688 1.57321 -1.56794 -1.56602 1.57602 -0.00011 -3.14098 -3.14142 0.00090 0.00053 -3.13839 -3.14075 0.00352 -0.00103 3.13988 3.14025 -0.00202 0.01821 -3.12413 -3.12307 0.01778 0.00059 3.14139 3.13953 -0.00286 0.00041 -3.14024 -3.14051 0.00203 -0.00122 3.14146 3.14117 0.00066 0.00071 3.14122 3.14135 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001090 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.516847e-08 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 R26 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 14 14 15 15 16 16 18 18 20 2 6 25 3 7 4 8 5 11 6 9 10 24 24 14 15 24 16 17 18 19 20 21 20 22 23 1.4092 1.4092 1.7055 1.3719 1.0837 1.4333 1.0848 1.4332 1.3578 1.372 1.0848 1.0836 1.2955 1.0947 1.4016 1.3986 1.473 1.3874 1.0867 1.3913 1.0859 1.3963 1.0845 1.3921 1.0843 1.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 6 25 25 3 7 7 4 8 8 5 11 11 6 9 9 5 10 10 15 24 24 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 12 13 13 122.2887 118.8682 118.8431 119.0047 119.7978 121.1975 120.1095 120.7566 119.1339 119.4858 120.2096 120.3036 120.0898 119.1685 120.7417 119.0215 119.7751 121.2034 120.0969 121.5359 118.3672 119.7366 120.546 119.7172 119.8277 120.2708 119.9015 120.0926 119.7666 120.1408 119.9844 119.7074 120.3082 120.2618 119.8595 119.8786 113.7637 128.6934 117.5429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 4 11 24 17 -1 180.8459 -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 6 6 25 25 2 2 25 25 1 1 7 7 2 2 8 8 3 3 11 11 3 3 5 5 4 4 9 9 15 15 24 24 14 14 24 24 14 14 15 15 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 6 6 6 6 14 14 14 14 15 15 15 15 24 24 24 24 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 3 7 3 7 5 10 5 10 4 8 4 8 5 11 5 11 6 9 6 9 12 13 12 13 1 10 1 10 16 17 16 17 18 19 18 19 11 12 11 12 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 -0.0344 179.9881 -179.9878 0.0347 -0.0049 179.9539 179.9485 -0.0928 0.0762 179.997 -179.9467 -0.0259 -0.0805 179.5546 179.9975 -0.3675 0.0408 -179.9667 -179.5938 0.3986 90.1604 -89.8562 -89.7246 90.2589 0.0008 -179.9573 -179.9915 0.0504 0.0313 -179.8175 -179.9492 0.202 -0.0582 179.9023 179.9229 -0.1166 1.0651 -179.019 -178.9157 1.0002 0.0319 179.9876 179.8819 -0.1623 0.0219 -179.9224 -179.9388 0.1169 -0.0684 179.9925 179.976 0.0369 0.0413 179.9804 179.9852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0132350890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.60279999999997 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;7;8;9;10;12;17;19;21;22;23/rA:25nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0653,-3.6028,-.1139;.3101,-2.969,1.0901;.6425,-1.6372,1.0677;.6065,-.9055,-.166;.2212,-1.5794,-1.3728;-.1103,-2.9114,-1.3436;.3301,-3.5443,2.0171;.9367,-1.1199,1.9838;.1957,-1.0185,-2.3098;-.4061,-3.4436,-2.249;.9254,.4179,-.1901;2.3279,1.8376,-.4012;.3964,2.8603,-.0461;-.9806,2.7393,.1958;.9832,4.1288,-.1293;-1.7575,3.8793,.3514;-1.4465,1.7517,.2631;.1979,5.2678,.0274;2.0556,4.2278,-.3167;-1.1689,5.1438,.2668;-2.8291,3.7849,.539;.6575,6.256,-.0383;-1.7835,6.0385,.389;1.253,1.6731,-.2189;-.4771,-5.2479,-.0826; 0.000000 1.411467 0.000000 2.400193 1.372902 0.000000 2.780153 2.433900 1.434861 0.000000 2.400132 2.829259 2.477311 1.434902 0.000000 1.411452 2.470435 2.829301 2.433919 1.372852 0.000000 2.168158 1.091142 2.153125 3.435917 3.919649 3.448007 0.000000 3.401360 2.147251 1.092398 2.185611 3.462668 3.921409 2.499356 0.000000 3.401268 3.921388 3.462720 2.185729 1.092416 2.147135 5.011971 4.358314 0.000000 2.167950 3.447870 3.919653 3.436012 2.153226 1.091113 4.330298 5.011956 2.499433 0.000000 4.141638 3.672737 2.426033 1.361513 2.425710 3.672502 4.574407 2.662909 2.662489 4.574203 0.000000 5.950408 5.422071 4.131835 3.246991 4.130186 5.420834 6.229244 4.046016 4.043085 6.227393 2.006771 0.000000 6.479925 5.939693 4.639912 3.773625 4.637091 5.937419 6.729069 4.500526 4.495566 6.725836 2.503192 2.214286 0.000000 6.415221 5.920344 4.748481 3.991812 4.749350 5.920913 6.672199 4.665428 4.667203 6.673501 3.028267 3.480811 1.403324 0.000000 7.802349 7.233207 5.898764 5.048517 5.891601 7.227320 7.994370 5.658298 5.645286 7.985289 3.711818 2.670538 1.400116 2.427618 0.000000 7.685107 7.191681 6.058437 5.361977 6.056872 7.190221 7.889390 5.908941 5.906346 7.887534 4.412713 4.628803 2.415672 1.388298 2.793774 0.000000 5.542580 5.104430 4.061548 3.385290 4.068670 5.109937 5.854975 4.109369 4.121987 5.863847 2.758680 3.833443 2.172789 1.094022 3.421761 2.151988 0.000000 8.875552 8.305825 6.997002 6.189810 6.988948 8.298969 9.034859 6.721273 6.706676 9.024146 4.908907 4.060387 2.416702 2.794758 1.392308 2.420061 3.888771 0.000000 8.115242 7.537917 6.189611 5.336049 6.180991 7.530829 8.296332 5.928075 5.912317 8.285209 3.976007 2.407187 2.167066 3.420090 1.093073 3.886846 4.328065 2.156557 0.000000 8.824120 8.287547 7.064305 6.319325 7.058521 8.282505 8.988532 6.827572 6.817243 8.980815 5.189287 4.858538 2.786082 2.412930 2.412271 1.397353 3.403431 1.393212 3.402503 0.000000 7.914662 7.468173 6.459894 5.856662 6.460283 7.468339 8.116785 6.350230 6.351176 8.117597 5.095475 5.592025 3.405977 2.151244 3.885722 1.091952 2.474134 3.409335 4.978793 2.162599 0.000000 9.885532 9.300307 7.970328 7.162860 7.960262 9.291625 10.018891 7.653186 7.634878 10.005073 5.846212 4.737595 3.405715 3.886615 2.153953 3.410722 4.980626 1.091858 2.479082 2.160079 4.312304 0.000000 9.806021 9.274141 8.078460 7.364716 8.071867 9.268277 9.947233 7.822083 7.810311 9.938116 6.266059 5.930881 3.878324 3.400958 3.401491 2.159672 4.301820 2.156538 4.302867 1.092243 2.488874 2.487583 0.000000 5.439091 4.914463 3.603613 2.658940 3.602108 4.913334 5.750870 3.571119 3.568545 5.749330 1.297553 1.102587 1.474199 2.509568 2.472094 3.775689 2.743386 3.754395 2.679593 4.259993 4.658074 4.624987 5.352210 0.000000 1.696238 2.681133 3.951542 4.476391 3.950969 2.680367 2.821831 4.828039 4.827176 2.820267 5.837869 7.627217 8.155291 8.007920 9.489903 9.226813 7.074922 10.537936 9.811191 10.420610 9.354689 11.559878 11.371549 7.135329 0.000000 2.0543311 0.1747120 0.1710996 -10.51129 -10.50380 -10.48944 -10.48940 -10.46265 -10.43970 -10.43833 -10.42813 -10.42754 -10.42574 -9.75379 -7.50277 -7.49333 -7.49177 -1.17804 -1.13362 -1.10279 -1.06712 -1.04243 -1.02181 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0.51165 0.53554 0.55981 0.56203 0.56495 0.57902 0.59822 0.60723 0.60943 0.62988 0.63322 0.64399 0.64906 0.65444 0.65610 0.66456 0.66766 0.67066 0.67681 0.69052 0.70467 0.70877 0.71176 0.71893 0.72364 0.72975 0.74317 0.74352 0.75029 0.76693 0.77088 0.78513 0.79384 0.79899 0.80171 0.81895 0.82395 0.83739 0.85801 0.86405 0.86771 0.87531 0.88994 0.90000 0.90367 0.91174 0.92073 0.94206 0.94565 0.96281 0.98599 0.99014 1.00577 1.02941 1.03828 1.04768 1.05899 1.06548 1.07813 1.09951 1.11161 1.11677 1.13068 1.14841 1.15300 1.16803 1.19142 1.21100 1.22808 1.23411 1.26274 1.28404 1.28851 1.29628 1.29742 1.31591 1.32847 1.32891 1.35090 1.35445 1.35922 1.37954 1.38151 1.40873 1.42618 1.45690 1.47388 1.50044 1.55896 1.60601 1.66603 1.71527 1.71844 1.75204 1.77866 1.79707 1.80539 1.80763 1.84310 1.84774 1.86741 1.88563 1.89296 1.89675 1.91219 1.91290 1.95118 1.95976 1.97095 1.97934 1.98544 1.98615 1.99429 2.01962 2.02365 2.05482 2.08338 2.10051 2.15792 2.17573 2.20892 2.22983 2.24962 2.26217 2.31135 2.31213 2.31914 2.33348 2.35729 2.35943 2.37041 2.38796 2.40288 2.40409 2.42033 2.42752 2.43713 2.44292 2.45380 2.46187 2.50445 2.50559 2.51991 2.53160 2.53338 2.54838 2.55719 2.59844 2.61279 2.62242 2.62802 2.65915 2.67376 2.69675 2.70984 2.72029 2.78656 2.79909 2.88288 2.95222 2.96873 2.99377 3.02527 3.08211 3.14421 3.18172 3.19017 3.22734 3.24209 3.24772 3.27605 3.27819 3.41031 3.44795 3.45992 3.51248 3.72037 3.87617 4.19636 4.22009 4.26182 4.27209 4.28364 4.30270 4.31186 4.33286 4.37562 4.41885 4.47356 4.48362 4.57329 4.79250 4.87113 1.6091 -1.1075 -0.5144 2.0200 -80.4258 -31.7316 -83.2660 1.1050 -0.5937 0.9233 -15.2847 33.4096 -18.1249 1.1050 -0.5937 0.9233 -2.9091 35.3417 6.4805 -19.5278 27.2981 5.5890 1.6441 -49.9871 7.2828 -14.4609 -446.7090 -5231.2051 -310.2795 54.2493 -2.0819 55.6910 -49.2763 30.1458 -80.2876 -1112.4195 -152.2907 -1220.3634 -23.0778 -18.4803 24.2126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.60279999999997 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;7;8;9;10;12;17;19;21;22;23/rA:25nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0703,-3.5884,-.1142;.2978,-2.9548,1.0895;.6347,-1.6251,1.0653;.6081,-.899,-.1701;.2292,-1.5734,-1.3767;-.1057,-2.9035,-1.3452;.3109,-3.5205,2.0137;.9223,-1.1091,1.9751;.2114,-1.019,-2.309;-.3942,-3.4313,-2.2466;.9325,.4193,-.1949;2.3269,1.8456,-.396;.3981,2.8536,-.0457;-.9752,2.7281,.2047;.9815,4.1214,-.1364;-1.753,3.8662,.3614;-1.4356,1.7466,.2796;.1948,5.2581,.0213;2.0455,4.2219,-.3287;-1.1692,5.1313,.2691;-2.8157,3.7697,.5549;.6489,6.2401,-.0507;-1.7808,6.0186,.3921;1.2606,1.6723,-.2195;-.4888,-5.2414,-.08; 0.000000 1.409160 0.000000 2.396403 1.371932 0.000000 2.774218 2.430898 1.433259 0.000000 2.396708 2.827597 2.476001 1.433236 0.000000 1.409236 2.468459 2.827191 2.430670 1.371970 0.000000 2.162812 1.083660 2.143995 3.424843 3.910615 3.440450 0.000000 3.390814 2.140369 1.084803 2.178290 3.454098 3.911696 2.488022 0.000000 3.390989 3.912134 3.454361 2.178664 1.084824 2.140265 4.995332 4.343650 0.000000 2.162625 3.440263 3.910181 3.424700 2.144077 1.083644 4.319192 4.994872 2.487915 0.000000 4.132035 3.665659 2.419999 1.357835 2.421119 3.666269 4.559177 2.654249 2.656657 4.560257 0.000000 5.946018 5.419272 4.128592 3.246282 4.129366 5.419632 6.218221 4.040468 4.042374 6.218884 2.004847 0.000000 6.459368 5.919125 4.620482 3.760540 4.625812 5.923365 6.699051 4.478948 4.489361 6.706045 2.496734 2.204321 0.000000 6.388981 5.890580 4.720474 3.975387 4.738607 5.905350 6.631106 4.632394 4.665591 6.654658 3.021546 3.470406 1.401579 0.000000 7.781281 7.214107 5.881070 5.034417 5.876633 7.210554 7.966892 5.640931 5.633542 7.961667 3.702929 2.656453 1.398566 2.426181 0.000000 7.656986 7.159781 6.029200 5.344636 6.044786 7.173220 7.845614 5.874970 5.903835 7.867748 4.404839 4.615387 2.412089 1.387358 2.791063 0.000000 5.520955 5.075749 4.033772 3.373152 4.066561 5.102109 5.813696 4.072976 4.130601 5.854583 2.755806 3.823938 2.166470 1.086723 3.413960 2.144877 0.000000 8.851507 8.282711 6.975801 6.173934 6.973112 8.280608 9.002584 6.699813 6.695671 8.999707 4.899486 4.045346 2.414009 2.793443 1.391313 2.417969 3.880151 0.000000 8.094655 7.521357 6.174225 5.321162 6.162953 7.512075 8.272846 5.915084 5.895068 8.258365 3.964405 2.393802 2.160145 3.411815 1.085884 3.876946 4.314497 2.149697 0.000000 8.797007 8.258908 7.038204 6.302083 7.043901 8.264031 8.949137 6.799020 6.810177 8.958040 5.180261 4.843583 2.782669 2.411832 2.410294 1.396284 3.395195 1.392074 3.393851 0.000000 7.882062 7.429579 6.424135 5.834845 6.446027 7.448906 8.065411 6.308123 6.348006 8.097311 5.082938 5.572463 3.395317 2.143547 3.875541 1.084480 2.464480 3.400398 4.961423 2.155549 0.000000 9.854998 9.271987 7.944004 7.140237 7.936284 9.265518 9.982240 7.628181 7.614813 9.972205 5.829509 4.716591 3.395795 3.877761 2.146337 3.402035 4.964468 1.084318 2.469995 2.153394 4.297969 0.000000 9.771201 9.237339 8.044474 7.340054 8.050255 9.242688 9.899423 7.785647 7.796942 9.908832 6.249689 5.908283 3.867351 3.392819 3.392452 2.152728 4.287419 2.149144 4.288122 1.084683 2.480870 2.479630 0.000000 5.427455 4.904123 3.593781 2.653240 3.596806 4.906247 5.731828 3.559027 3.565046 5.735268 1.295478 1.094651 1.472958 2.508705 2.466397 3.772582 2.742966 3.748589 2.669925 4.255243 4.649170 4.611689 5.339892 0.000000 1.705505 2.686097 3.956234 4.479723 3.956217 2.685817 2.825761 4.826114 4.825748 2.824854 5.837536 7.632471 8.143528 7.989458 9.477758 9.205593 7.061012 10.522236 9.799936 10.400863 9.328384 11.537799 11.343728 7.132960 0.000000 2.0510354 0.1755065 0.1718112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 331 331 331 331 331 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. NBasis= 339 RedAO= T EigKep= 1.77D-06 NBF= 339 NBsUse= 337 1.00D-06 EigRej= 2.44D-07 NBFU= 337 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 331 331 331 331 331 MxSgAt= 25 MxSgA2= 25. 1 6.33071464e-01 -4.35736480e-01 -2.02398186e-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 6 6 6 6 6 1 1 1 1 6 1 6 6 6 6 1 6 1 6 1 1 1 6 17 0.001493004 0.005896006 -0.000113320 -0.000135141 -0.002292455 0.002747998 0.001236121 0.002067157 0.003624073 0.000243883 0.001883937 -0.000046415 -0.000006176 0.002283659 -0.003738153 -0.001037193 -0.002185985 -0.002634875 0.000043834 0.003089763 -0.004126359 -0.001437222 -0.002455812 -0.004360787 0.000113820 -0.002696512 0.004447376 0.001470403 0.002891322 0.004017560 -0.000417380 -0.001129887 0.000072374 -0.004828387 -0.000267000 0.000851855 -0.000644820 0.000257322 0.000128170 -0.001385645 -0.003786022 0.000090023 0.003994991 -0.000206584 -0.000724321 -0.003665231 -0.000276457 0.000668595 0.002005531 0.004464711 -0.000219043 0.001555999 0.003640693 -0.000138091 -0.004781923 -0.000414778 0.000844090 -0.002337931 0.003308337 0.000407846 0.005070721 0.000356129 -0.000902506 -0.002098186 -0.004751185 0.000232610 0.002970257 -0.004226700 -0.000570445 0.003683438 -0.000993879 -0.000696831 -0.001106768 -0.004455782 0.000138577 0.005896006 0.002533642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.212451797983 -999.212465513146 -0.000013715163 -999.212466201192 -0.000000688046 -999.212466241010 -0.000000039818 -999.212466269139 -0.000000028129 -999.212466270063 -0.000000000924 -999.212466270334 -0.000000000271 -999.212466270322 0.000000000011 -999.212466270356 -0.000000000034 -999.212466270394 -0.000000000037 -999.212466270387 0.000000000007 -999.212466270395 -0.000000000009 -999.212466270 12 9.927946283073e+02 -4.101393034063e+03 1.220817296092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369465 IEndB= 369465 NGot= 2952790016 MDV= 2952552452 LenX= 2952552452 LenY= 2952437090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT9741.500S Fri Jan 3 10:07:53 2025 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 C C C C C H H H H C H C C C C H C H C H H H C Cl -0.142967 -0.145512 -0.018231 -0.567101 -0.028512 -0.138277 0.225762 0.221063 0.221167 0.225729 0.212951 0.240440 0.645914 -0.429662 -0.073965 -0.326918 0.151517 -0.188993 0.170792 -0.146060 0.185315 0.189701 0.189261 -0.174711 0.501294 1.00000 -10.51080 -10.50262 -10.48893 -10.48892 -10.46210 -10.43866 -10.43721 -10.42705 -10.42649 -10.42468 -9.75288 -7.50189 -7.49240 -7.49087 -1.17775 -1.13347 -1.10355 -1.06784 -1.04396 -1.02286 -0.97521 -0.96504 -0.90329 -0.89424 -0.84359 -0.82909 -0.81389 -0.75883 -0.74772 -0.74286 -0.73008 -0.69920 -0.69779 -0.68742 -0.66606 -0.65170 -0.64185 -0.63659 -0.63133 -0.62553 -0.60307 -0.59605 -0.55832 -0.55044 -0.54998 -0.54484 -0.52183 -0.50654 -0.45462 -0.44569 -0.22923 -0.12276 -0.11677 -0.08728 -0.06337 -0.06317 -0.04134 -0.03713 -0.03479 -0.02713 -0.02039 -0.01520 -0.01262 -0.00165 0.00213 0.00676 0.01029 0.01318 0.02071 0.02517 0.02979 0.03046 0.03991 0.04777 0.04987 0.05109 0.05794 0.06800 0.06929 0.07409 0.07616 0.08055 0.08652 0.09015 0.09489 0.10039 0.10266 0.10536 0.10802 0.11565 0.11841 0.12217 0.12769 0.12892 0.13290 0.13315 0.13422 0.14280 0.14464 0.15025 0.15376 0.15895 0.16648 0.17053 0.17213 0.17766 0.17929 0.18212 0.18697 0.19043 0.19601 0.20322 0.20421 0.21038 0.21317 0.21790 0.22487 0.22658 0.23014 0.23226 0.23929 0.24630 0.25232 0.25363 0.26722 0.26864 0.27054 0.28607 0.29627 0.29927 0.30807 0.31182 0.31315 0.32101 0.33965 0.37214 0.37923 0.43694 0.47176 0.51221 0.53597 0.56045 0.56192 0.56488 0.58028 0.59810 0.60771 0.60943 0.62950 0.63294 0.64404 0.64971 0.65512 0.65664 0.66459 0.66762 0.67084 0.67647 0.69055 0.70475 0.70908 0.71201 0.71918 0.72362 0.73005 0.74372 0.74448 0.75065 0.76686 0.77235 0.78601 0.79396 0.80041 0.80287 0.81907 0.82415 0.83944 0.86076 0.86615 0.87051 0.87705 0.89120 0.90133 0.90478 0.91365 0.92312 0.94178 0.94546 0.96489 0.98732 0.99114 1.00820 1.02926 1.03754 1.04740 1.06037 1.06608 1.07824 1.09824 1.11207 1.11724 1.12996 1.14721 1.15364 1.16725 1.19305 1.21080 1.22737 1.23533 1.26232 1.28372 1.28729 1.29615 1.29646 1.31549 1.32739 1.32993 1.35217 1.35652 1.35937 1.37925 1.38142 1.41159 1.42904 1.45762 1.47089 1.50198 1.55793 1.60748 1.66909 1.71762 1.71969 1.75446 1.78168 1.79837 1.80660 1.81161 1.85049 1.85219 1.87262 1.89219 1.89340 1.89947 1.91487 1.92191 1.95151 1.96203 1.97178 1.97895 1.98499 1.98777 1.99637 2.02123 2.02733 2.05632 2.08751 2.10300 2.16050 2.17839 2.20993 2.23196 2.25514 2.26352 2.31720 2.31796 2.32320 2.34080 2.36326 2.36616 2.37677 2.39468 2.40485 2.41048 2.42590 2.43201 2.43999 2.44462 2.45613 2.46616 2.50739 2.51258 2.52535 2.53533 2.53792 2.55120 2.56539 2.60545 2.61358 2.62501 2.63449 2.66015 2.67666 2.70266 2.71985 2.72694 2.79341 2.80665 2.89220 2.96157 2.97841 3.00293 3.03713 3.08909 3.15288 3.19333 3.20570 3.23948 3.25856 3.26364 3.29220 3.29286 3.42533 3.46259 3.47275 3.52760 3.73393 3.89087 4.19728 4.21881 4.26395 4.27192 4.28368 4.30286 4.31398 4.33226 4.37561 4.41942 4.47376 4.48478 4.57488 4.79701 4.87651 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 C C C C C H H H H C H C C C C H C H C H H H C Cl -0.119494 -0.160394 -0.015608 -0.572084 -0.029252 -0.146931 0.225378 0.220033 0.220429 0.225315 0.213364 0.239942 0.665310 -0.426916 -0.073290 -0.335052 0.150735 -0.192858 0.169987 -0.145054 0.184495 0.188971 0.188549 -0.172426 0.496849 1.00000 6.37740673e-01 -4.10508613e-01 -2.03593141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6210 -1.0434 -0.5175 1.9960 -80.4231 -32.4061 -83.1229 1.1301 -0.7284 0.9247 -15.1057 32.9113 -17.8055 1.1301 -0.7284 0.9247 -2.4494 37.2871 6.4237 -19.2257 27.0714 5.6269 1.7040 -49.6006 6.9193 -14.3647 -446.4584 -5225.4874 -310.2339 50.3615 -0.4146 52.5165 -51.3695 31.2490 -79.8716 -1108.0226 -151.9645 -1213.8754 -22.8862 -19.3092 22.5951 0 -999.2124663 5.913E-9 1.27E-5 -11.2307463,24.4687207,-13.2379745,0.8402367,-0.5415222,0.6874865 C01 [X(C14H10Cl1)] 0.6289955 -0.4223306 -0.118046 -0.000001498 -0.000010860 0.000003359 -0.000004617 0.000005305 -0.000007984 0.000015860 -0.000012328 0.000000955 -0.000009397 0.000035276 0.000023707 0.000020615 -0.000013365 -0.000001061 0.000005670 -0.000001379 0.000022809 -0.000001017 0.000004048 0.000017856 -0.000002958 0.000003689 0.000012011 0.000006135 -0.000003766 -0.000003762 0.000005987 -0.000003276 -0.000002476 0.000005999 -0.000027285 0.000001839 0.000009153 -0.000004103 0.000020391 0.000018966 0.000004785 0.000008546 -0.000012621 -0.000005706 -0.000004369 0.000002082 -0.000006655 -0.000002464 0.000005620 -0.000008475 -0.000008810 -0.000002177 -0.000000918 -0.000002225 -0.000009314 -0.000001797 -0.000009379 0.000001980 0.000002362 -0.000000731 -0.000000974 -0.000000784 -0.000011434 -0.000009112 -0.000003629 -0.000010934 -0.000000807 0.000003755 -0.000007936 -0.000006715 0.000003164 -0.000011509 -0.000046213 0.000031871 -0.000036361 0.000009353 0.000010071 0.000009963 203.60279999999997 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;7;8;9;10;12;17;19;21;22;23/rA:25nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0703,-3.5884,-.1142;.2978,-2.9548,1.0895;.6347,-1.6251,1.0653;.6081,-.899,-.1701;.2292,-1.5734,-1.3767;-.1057,-2.9035,-1.3452;.3109,-3.5205,2.0137;.9223,-1.1091,1.9751;.2114,-1.019,-2.309;-.3942,-3.4313,-2.2466;.9325,.4193,-.1949;2.3269,1.8456,-.396;.3981,2.8536,-.0457;-.9752,2.7281,.2047;.9815,4.1214,-.1364;-1.753,3.8662,.3614;-1.4356,1.7466,.2796;.1948,5.2581,.0213;2.0455,4.2219,-.3287;-1.1692,5.1313,.2691;-2.8157,3.7697,.5549;.6489,6.2401,-.0507;-1.7808,6.0186,.3921;1.2606,1.6723,-.2195;-.4888,-5.2414,-.08; Gaussian 09 GINC-KIMIK2138 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) 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 0 203.60279999999997 AuxInfo=1/0/N:1;2;3;4;5;6;11;13;14;15;16;18;20;24;25;7;8;9;10;12;17;19;21;22;23/rA:25nC0C0C0C0C0C0H0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0703,-3.5884,-.1142;.2978,-2.9548,1.0895;.6347,-1.6251,1.0653;.6081,-.899,-.1701;.2292,-1.5734,-1.3767;-.1057,-2.9035,-1.3452;.3109,-3.5205,2.0137;.9223,-1.1091,1.9751;.2114,-1.019,-2.309;-.3942,-3.4313,-2.2466;.9325,.4193,-.1949;2.3269,1.8456,-.396;.3981,2.8536,-.0457;-.9752,2.7281,.2047;.9815,4.1214,-.1364;-1.753,3.8662,.3614;-1.4356,1.7466,.2796;.1948,5.2581,.0213;2.0455,4.2219,-.3287;-1.1692,5.1313,.2691;-2.8157,3.7697,.5549;.6489,6.2401,-.0507;-1.7808,6.0186,.3921;1.2606,1.6723,-.2195;-.4888,-5.2414,-.08; opt freq 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 12 12 12 12 12 1 1 1 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -14.2400000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-7302.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 R26 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 14 14 15 15 16 16 18 18 20 2 6 25 3 7 4 8 5 11 6 9 10 24 24 14 15 24 16 17 18 19 20 21 20 22 23 1.4092 1.4092 1.7055 1.3719 1.0837 1.4333 1.0848 1.4332 1.3578 1.372 1.0848 1.0836 1.2955 1.0947 1.4016 1.3986 1.473 1.3874 1.0867 1.3913 1.0859 1.3963 1.0845 1.3921 1.0843 1.0847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 24 24 24 6 25 25 3 7 7 4 8 8 5 11 11 6 9 9 5 10 10 15 24 24 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 12 13 13 122.2887 118.8682 118.8431 119.0047 119.7978 121.1975 120.1095 120.7566 119.1339 119.4858 120.2096 120.3036 120.0898 119.1685 120.7417 119.0215 119.7751 121.2034 120.0969 121.5359 118.3672 119.7366 120.546 119.7172 119.8277 120.2708 119.9015 120.0926 119.7666 120.1408 119.9844 119.7074 120.3082 120.2618 119.8595 119.8786 113.7637 128.6934 117.5429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 4 4 11 11 24 24 17 17 -1 -2 180.8459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8807 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 6 6 25 25 2 2 25 25 1 1 7 7 2 2 8 8 3 3 11 11 3 3 5 5 4 4 9 9 15 15 24 24 14 14 24 24 14 14 15 15 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 24 24 24 24 6 6 6 6 14 14 14 14 15 15 15 15 24 24 24 24 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 3 7 3 7 5 10 5 10 4 8 4 8 5 11 5 11 6 9 6 9 12 13 12 13 1 10 1 10 16 17 16 17 18 19 18 19 11 12 11 12 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 -0.0344 179.9881 -179.9878 0.0347 -0.0049 179.9539 179.9485 -0.0928 0.0762 179.997 -179.9467 -0.0259 -0.0805 179.5546 179.9975 -0.3675 0.0408 -179.9667 -179.5938 0.3986 90.1604 -89.8562 -89.7246 90.2589 0.0008 -179.9573 -179.9915 0.0504 0.0313 -179.8175 -179.9492 0.202 -0.0582 179.9023 179.9229 -0.1166 1.0651 -179.019 -178.9157 1.0002 0.0319 179.9876 179.8819 -0.1623 0.0219 -179.9224 -179.9388 0.1169 -0.0684 179.9925 179.976 0.0369 0.0413 179.9804 179.9852 -0.0757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00226 0.00996 0.01188 0.01416 0.01520 0.01737 0.01772 0.01810 0.02165 0.02198 0.02221 0.02276 0.02344 0.02433 0.02648 0.02796 0.02827 0.02874 0.02886 0.02900 0.03754 0.03797 0.06698 0.11232 0.11285 0.11633 0.11699 0.11807 0.11895 0.12014 0.12459 0.12737 0.12815 0.13185 0.14611 0.17748 0.18147 0.18518 0.19012 0.19535 0.19705 0.20757 0.21572 0.28866 0.29276 0.31180 0.32833 0.34953 0.35821 0.36285 0.36754 0.37020 0.37072 0.37182 0.37235 0.37310 0.37361 0.37478 0.42071 0.43046 0.43247 0.44048 0.45744 0.48279 0.48467 0.52483 0.54576 0.55009 0.69439 Angle between quadratic step and forces= 60.63 degrees. 1 2 0.00067785 0.00000021 0.00000010 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 R26 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 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 2.66293 2.66307 3.22294 2.59258 2.04782 2.70847 2.04998 2.70842 2.56594 2.59265 2.05002 2.04779 2.44810 2.06859 2.64860 2.64291 2.78349 2.62173 2.05361 2.62920 2.05202 2.63859 2.04937 2.63064 2.04906 2.04975 2.13434 2.07464 2.07420 2.07702 2.09087 2.11530 2.09631 2.10760 2.07928 2.08542 2.09805 2.09969 2.09596 2.07988 2.10734 2.07732 2.09047 2.11540 2.09609 2.12120 2.06590 2.08980 2.10392 2.08946 2.09139 2.09912 2.09268 2.09601 2.09032 2.09685 2.09412 2.08929 2.09977 2.09897 2.09194 2.09228 1.98555 2.24612 2.05151 3.15636 3.13951 -0.00060 3.14138 -3.14138 0.00061 -0.00008 3.14079 3.14069 -0.00162 0.00133 3.14154 -3.14066 -0.00045 -0.00140 3.13382 3.14155 -0.00641 0.00071 -3.14101 -3.13450 0.00696 1.57360 -1.56829 -1.56599 1.57532 0.00001 -3.14085 -3.14144 0.00088 0.00055 -3.13841 -3.14071 0.00353 -0.00102 3.13989 3.14025 -0.00203 0.01859 -3.12447 -3.12267 0.01746 0.00056 3.14138 3.13953 -0.00283 0.00038 -3.14024 -3.14052 0.00204 -0.00119 3.14146 3.14117 0.00064 0.00072 3.14125 3.14133 -0.00132 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00011 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00003 0.00003 -0.00006 0.00001 -0.00004 0.00003 -0.00005 0.00007 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00006 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00029 0.00032 -0.00003 0.00016 -0.00004 0.00005 0.00005 0.00001 0.00001 -0.00007 -0.00007 -0.00004 -0.00003 0.00014 -0.00004 0.00014 -0.00004 -0.00029 -0.00013 -0.00013 0.00004 0.00027 0.00016 0.00010 -0.00001 -0.00031 0.00033 -0.00005 0.00059 -0.00009 -0.00010 0.00002 0.00002 0.00002 0.00011 0.00003 0.00011 -0.00005 -0.00005 -0.00006 -0.00005 0.00043 0.00107 0.00044 0.00108 0.00002 0.00001 -0.00006 -0.00008 0.00004 0.00001 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00004 -0.00001 0.00000 -0.00002 -0.00005 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00011 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00003 0.00003 -0.00006 0.00001 -0.00004 0.00003 -0.00005 0.00007 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00006 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00029 0.00032 -0.00003 0.00016 -0.00004 0.00005 0.00005 0.00001 0.00001 -0.00007 -0.00007 -0.00004 -0.00003 0.00014 -0.00004 0.00014 -0.00004 -0.00029 -0.00013 -0.00013 0.00004 0.00027 0.00016 0.00010 -0.00001 -0.00031 0.00033 -0.00005 0.00059 -0.00009 -0.00010 0.00002 0.00002 0.00002 0.00011 0.00003 0.00011 -0.00005 -0.00005 -0.00006 -0.00005 0.00043 0.00107 0.00044 0.00108 0.00002 0.00001 -0.00006 -0.00008 0.00004 0.00001 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00004 -0.00001 2.66292 2.66305 3.22289 2.59257 2.04784 2.70848 2.05000 2.70846 2.56591 2.59265 2.05004 2.04781 2.44811 2.06863 2.64862 2.64290 2.78338 2.62171 2.05361 2.62920 2.05203 2.63861 2.04939 2.63064 2.04908 2.04976 2.13430 2.07465 2.07424 2.07706 2.09090 2.11523 2.09632 2.10756 2.07931 2.08537 2.09812 2.09967 2.09598 2.07990 2.10730 2.07734 2.09051 2.11534 2.09612 2.12117 2.06589 2.08977 2.10393 2.08949 2.09137 2.09913 2.09268 2.09602 2.09031 2.09686 2.09412 2.08928 2.09979 2.09898 2.09195 2.09226 1.98526 2.24644 2.05148 3.15651 3.13947 -0.00055 3.14143 -3.14137 0.00062 -0.00016 3.14072 3.14066 -0.00165 0.00147 3.14150 -3.14053 -0.00049 -0.00170 3.13369 3.14142 -0.00637 0.00098 -3.14085 -3.13440 0.00695 1.57329 -1.56796 -1.56604 1.57590 -0.00008 -3.14094 -3.14142 0.00090 0.00056 -3.13830 -3.14068 0.00364 -0.00107 3.13984 3.14019 -0.00209 0.01902 -3.12340 -3.12223 0.01853 0.00058 3.14139 3.13947 -0.00291 0.00043 -3.14023 -3.14049 0.00204 -0.00123 3.14147 3.14116 0.00067 0.00072 3.14121 3.14137 -0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.002348 0.000678 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.159406e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0132785707 0.000000 1.409160 0.000000 2.396403 1.371932 0.000000 2.774218 2.430898 1.433259 0.000000 2.396708 2.827597 2.476001 1.433236 0.000000 1.409236 2.468459 2.827191 2.430670 1.371970 0.000000 2.162812 1.083660 2.143995 3.424843 3.910615 3.440450 0.000000 3.390814 2.140369 1.084803 2.178290 3.454098 3.911696 2.488022 0.000000 3.390989 3.912134 3.454361 2.178664 1.084824 2.140265 4.995332 4.343650 0.000000 2.162625 3.440263 3.910181 3.424700 2.144077 1.083644 4.319192 4.994872 2.487915 0.000000 4.132035 3.665659 2.419999 1.357835 2.421119 3.666269 4.559177 2.654249 2.656657 4.560257 0.000000 5.946018 5.419272 4.128592 3.246282 4.129366 5.419632 6.218221 4.040468 4.042374 6.218884 2.004847 0.000000 6.459368 5.919125 4.620482 3.760540 4.625812 5.923365 6.699051 4.478948 4.489361 6.706045 2.496734 2.204321 0.000000 6.388981 5.890580 4.720474 3.975387 4.738607 5.905350 6.631106 4.632394 4.665591 6.654658 3.021546 3.470406 1.401579 0.000000 7.781281 7.214107 5.881070 5.034417 5.876633 7.210554 7.966892 5.640931 5.633542 7.961667 3.702929 2.656453 1.398566 2.426181 0.000000 7.656986 7.159781 6.029200 5.344636 6.044786 7.173220 7.845614 5.874970 5.903835 7.867748 4.404839 4.615387 2.412089 1.387358 2.791063 0.000000 5.520955 5.075749 4.033772 3.373152 4.066561 5.102109 5.813696 4.072976 4.130601 5.854583 2.755806 3.823938 2.166470 1.086723 3.413960 2.144877 0.000000 8.851507 8.282711 6.975801 6.173934 6.973112 8.280608 9.002584 6.699813 6.695671 8.999707 4.899486 4.045346 2.414009 2.793443 1.391313 2.417969 3.880151 0.000000 8.094655 7.521357 6.174225 5.321162 6.162953 7.512075 8.272846 5.915084 5.895068 8.258365 3.964405 2.393802 2.160145 3.411815 1.085884 3.876946 4.314497 2.149697 0.000000 8.797007 8.258908 7.038204 6.302083 7.043901 8.264031 8.949137 6.799020 6.810177 8.958040 5.180261 4.843583 2.782669 2.411832 2.410294 1.396284 3.395195 1.392074 3.393851 0.000000 7.882062 7.429579 6.424135 5.834845 6.446027 7.448906 8.065411 6.308123 6.348006 8.097311 5.082938 5.572463 3.395317 2.143547 3.875541 1.084480 2.464480 3.400398 4.961423 2.155549 0.000000 9.854998 9.271987 7.944004 7.140237 7.936284 9.265518 9.982240 7.628181 7.614813 9.972205 5.829509 4.716591 3.395795 3.877761 2.146337 3.402035 4.964468 1.084318 2.469995 2.153394 4.297969 0.000000 9.771201 9.237339 8.044474 7.340054 8.050255 9.242688 9.899423 7.785647 7.796942 9.908832 6.249689 5.908283 3.867351 3.392819 3.392452 2.152728 4.287419 2.149144 4.288122 1.084683 2.480870 2.479630 0.000000 5.427455 4.904123 3.593781 2.653240 3.596806 4.906247 5.731828 3.559027 3.565046 5.735268 1.295478 1.094651 1.472958 2.508705 2.466397 3.772582 2.742966 3.748589 2.669925 4.255243 4.649170 4.611689 5.339892 0.000000 1.705505 2.686097 3.956234 4.479723 3.956217 2.685817 2.825761 4.826114 4.825748 2.824854 5.837536 7.632471 8.143528 7.989458 9.477758 9.205593 7.061012 10.522236 9.799936 10.400863 9.328384 11.537799 11.343728 7.132960 0.000000 2.0510354 0.1755065 0.1718112 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 1.77D-06 NBF= 339 NBsUse= 337 1.00D-06 EigRej= 2.44D-07 NBFU= 337 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 331 331 331 331 331 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -999.212466270364 -999.212466270384 -0.000000000020 -999.212466270 2 9.927946283174e+02 -4.101393034036e+03 1.220817296055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369465 IEndB= 369465 NGot= 2952790016 MDV= 2952552452 LenX= 2952552452 LenY= 2952437090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789425 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 78 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.99D-14 1.28D-09 XBig12= 1.85D+02 8.54D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.99D-14 1.28D-09 XBig12= 1.42D+01 9.70D-01. 75 vectors produced by pass 2 Test12= 1.99D-14 1.28D-09 XBig12= 4.07D-01 8.33D-02. 75 vectors produced by pass 3 Test12= 1.99D-14 1.28D-09 XBig12= 5.05D-03 1.21D-02. 75 vectors produced by pass 4 Test12= 1.99D-14 1.28D-09 XBig12= 4.10D-05 7.57D-04. 75 vectors produced by pass 5 Test12= 1.99D-14 1.28D-09 XBig12= 2.46D-07 6.04D-05. 75 vectors produced by pass 6 Test12= 1.99D-14 1.28D-09 XBig12= 1.54D-09 5.20D-06. 49 vectors produced by pass 7 Test12= 1.99D-14 1.28D-09 XBig12= 1.21D-11 4.24D-07. 36 vectors produced by pass 8 Test12= 1.99D-14 1.28D-09 XBig12= 8.99D-13 1.65D-07. 32 vectors produced by pass 9 Test12= 1.99D-14 1.28D-09 XBig12= 5.68D-14 2.59D-08. 29 vectors produced by pass 10 Test12= 1.99D-14 1.28D-09 XBig12= 4.66D-15 7.81D-09. 29 vectors produced by pass 11 Test12= 1.99D-14 1.28D-09 XBig12= 1.46D-14 1.15D-08. 29 vectors produced by pass 12 Test12= 1.99D-14 1.28D-09 XBig12= 5.67D-14 2.59D-08. 24 vectors produced by pass 13 Test12= 1.99D-14 1.28D-09 XBig12= 1.21D-14 1.15D-08. 21 vectors produced by pass 14 Test12= 1.99D-14 1.28D-09 XBig12= 9.97D-15 8.69D-09. 13 vectors produced by pass 15 Test12= 1.99D-14 1.28D-09 XBig12= 5.10D-15 5.95D-09. 13 vectors produced by pass 16 Test12= 1.99D-14 1.28D-09 XBig12= 1.42D-14 1.13D-08. 10 vectors produced by pass 17 Test12= 1.99D-14 1.28D-09 XBig12= 3.33D-15 4.99D-09. 10 vectors produced by pass 18 Test12= 1.99D-14 1.28D-09 XBig12= 1.06D-14 8.96D-09. 10 vectors produced by pass 19 Test12= 1.99D-14 1.28D-09 XBig12= 1.42D-14 1.49D-08. 10 vectors produced by pass 20 Test12= 1.99D-14 1.28D-09 XBig12= 1.02D-14 1.05D-08. 10 vectors produced by pass 21 Test12= 1.99D-14 1.28D-09 XBig12= 1.73D-14 1.12D-08. 9 vectors produced by pass 22 Test12= 1.99D-14 1.28D-09 XBig12= 4.75D-15 6.82D-09. 8 vectors produced by pass 23 Test12= 1.99D-14 1.28D-09 XBig12= 4.81D-15 6.21D-09. 8 vectors produced by pass 24 Test12= 1.99D-14 1.28D-09 XBig12= 7.74D-15 7.94D-09. 8 vectors produced by pass 25 Test12= 1.99D-14 1.28D-09 XBig12= 5.98D-15 6.73D-09. 8 vectors produced by pass 26 Test12= 1.99D-14 1.28D-09 XBig12= 5.11D-15 6.53D-09. 8 vectors produced by pass 27 Test12= 1.99D-14 1.28D-09 XBig12= 7.12D-15 8.02D-09. 7 vectors produced by pass 28 Test12= 1.99D-14 1.28D-09 XBig12= 3.19D-15 5.07D-09. 4 vectors produced by pass 29 Test12= 1.99D-14 1.28D-09 XBig12= 2.48D-15 3.43D-09. 4 vectors produced by pass 30 Test12= 1.99D-14 1.28D-09 XBig12= 3.13D-15 4.38D-09. 4 vectors produced by pass 31 Test12= 1.99D-14 1.28D-09 XBig12= 2.40D-15 5.41D-09. 4 vectors produced by pass 32 Test12= 1.99D-14 1.28D-09 XBig12= 3.62D-15 5.52D-09. 4 vectors produced by pass 33 Test12= 1.99D-14 1.28D-09 XBig12= 3.91D-15 5.20D-09. 4 vectors produced by pass 34 Test12= 1.99D-14 1.28D-09 XBig12= 3.36D-15 4.80D-09. 4 vectors produced by pass 35 Test12= 1.99D-14 1.28D-09 XBig12= 3.25D-15 4.75D-09. 4 vectors produced by pass 36 Test12= 1.99D-14 1.28D-09 XBig12= 2.01D-15 4.11D-09. 4 vectors produced by pass 37 Test12= 1.99D-14 1.28D-09 XBig12= 3.33D-15 4.42D-09. 4 vectors produced by pass 38 Test12= 1.99D-14 1.28D-09 XBig12= 4.76D-15 6.12D-09. 4 vectors produced by pass 39 Test12= 1.99D-14 1.28D-09 XBig12= 1.82D-15 3.49D-09. 4 vectors produced by pass 40 Test12= 1.99D-14 1.28D-09 XBig12= 2.91D-15 4.47D-09. 4 vectors produced by pass 41 Test12= 1.99D-14 1.28D-09 XBig12= 2.25D-15 3.60D-09. 4 vectors produced by pass 42 Test12= 1.99D-14 1.28D-09 XBig12= 2.58D-15 5.55D-09. 3 vectors produced by pass 43 Test12= 1.99D-14 1.28D-09 XBig12= 9.29D-16 2.73D-09. 3 vectors produced by pass 44 Test12= 1.99D-14 1.28D-09 XBig12= 3.47D-16 1.62D-09. 2 vectors produced by pass 45 Test12= 1.99D-14 1.28D-09 XBig12= 3.46D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 970 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.752 16.253 348.301 -2.327 2.250 114.821 153.825 26.725 303.044 -3.118 -1.170 136.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13860.300S Fri Jan 3 10:27:12 2025 -10.51080 -10.50262 -10.48893 -10.48892 -10.46210 -10.43866 -10.43721 -10.42705 -10.42649 -10.42468 -9.75288 -7.50189 -7.49240 -7.49087 -1.17775 -1.13347 -1.10355 -1.06784 -1.04396 -1.02286 -0.97521 -0.96504 -0.90329 -0.89424 -0.84359 -0.82909 -0.81389 -0.75883 -0.74772 -0.74286 -0.73008 -0.69920 -0.69779 -0.68742 -0.66606 -0.65170 -0.64185 -0.63659 -0.63133 -0.62553 -0.60307 -0.59605 -0.55832 -0.55044 -0.54998 -0.54484 -0.52183 -0.50654 -0.45462 -0.44569 -0.22923 -0.12276 -0.11677 -0.08728 -0.06337 -0.06317 -0.04134 -0.03713 -0.03479 -0.02713 -0.02039 -0.01520 -0.01262 -0.00165 0.00213 0.00676 0.01029 0.01318 0.02071 0.02517 0.02979 0.03046 0.03991 0.04777 0.04987 0.05109 0.05794 0.06800 0.06929 0.07409 0.07616 0.08055 0.08652 0.09015 0.09489 0.10039 0.10266 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C H H H H C H C C C C H C H C H H H C Cl -0.119494 -0.160394 -0.015608 -0.572084 -0.029252 -0.146931 0.225378 0.220033 0.220429 0.225315 0.213364 0.239942 0.665310 -0.426916 -0.073290 -0.335052 0.150735 -0.192858 0.169987 -0.145054 0.184495 0.188971 0.188549 -0.172426 0.496849 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 13 14 15 16 18 20 24 25 C C C C C C C C C C C C C C Cl -0.119494 0.064984 0.204425 -0.572084 0.191177 0.078385 0.213364 0.665310 -0.276181 0.096697 -0.150557 -0.003887 0.043495 0.067517 0.496849 1.00000 6.37740668e-01 -4.10508512e-01 -2.03593132e-01 1.26752172e+02 1.62531160e+01 3.48301259e+02 -2.32692724e+00 2.24994250e+00 1.14820670e+02 -12.4066 -7.6852 0.0033 0.0036 0.0044 4.0487 29.6906 31.4437 52.0986 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 28.4591 30.0957 52.0982 93.4443 122.4305 223.5787 248.7701 275.5066 315.4256 385.1563 397.7268 410.4313 456.4514 489.8122 504.6588 512.0689 616.5260 634.3181 637.0042 693.9085 702.0909 733.6290 769.1194 805.7551 842.5415 846.4136 863.9576 870.4904 874.4231 961.2117 1014.9747 1018.7383 1022.6442 1022.7996 1024.2817 1041.8864 1064.3142 1125.3743 1128.6908 1154.3998 1163.5030 1200.6676 1202.4714 1227.2606 1231.2855 1326.3877 1336.2576 1361.4578 1373.8293 1385.5610 1486.4454 1504.2947 1520.4980 1551.1952 1566.4158 1659.9894 1663.0611 1678.7742 1964.2100 3137.5886 3206.1753 3223.8664 3238.0290 3245.3135 3249.0111 3249.2358 3256.5254 3262.1441 3263.7805 4.6183 6.7005 4.3119 7.2245 5.1982 6.1223 6.5801 3.7023 4.9517 6.2390 2.9690 2.8610 7.3551 4.4389 3.3326 3.1851 5.9118 6.2631 7.1531 5.8245 2.1460 5.0782 1.4148 5.7215 1.2873 4.0137 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