Gaussian 09 GINC-KIMIK2026 CBGUSER 000266889 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 205.56079999999992 0 1 AuxInfo=1/0/N:14,11,13,8,9,12,10,1,7,6,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ClONNN2N2N2C3C3C3CC3C3CHHHHHHHH/rB:;;s3;;;;s3s5;s5;s4s6s9;s2s8;s1s7s9;s6s7;s2;s11;s11;s3;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20134.inp" -scrdir="/scratch/" chk=000266889.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 11 11 13 14 14 14 12 11 14 4 8 17 10 18 8 9 10 13 12 13 11 10 12 15 16 19 20 21 22 1.7025 1.4301 1.446 1.4433 1.4534 1.0466 1.4277 1.0404 1.3036 1.4208 1.3596 1.3753 1.3708 1.3553 1.5198 1.4388 1.4009 1.1135 1.107 1.104 1.0973 1.0938 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 8 3 3 10 8 10 12 3 3 5 5 5 10 4 4 6 2 2 2 8 8 15 1 1 7 6 6 7 2 2 2 20 20 21 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 8 17 17 10 18 18 9 13 13 5 11 11 10 12 12 6 9 9 8 15 16 15 16 16 7 9 9 7 19 19 20 21 22 21 22 22 114.5512 114.6478 107.5904 111.4926 114.61 108.7766 113.4499 116.7639 116.2302 117.6471 125.5516 115.4007 118.9067 120.9258 122.4445 116.6297 118.2501 119.282 122.2155 111.3385 102.8001 112.1081 109.9495 111.0666 109.255 117.3579 120.9902 121.6511 125.5974 116.6331 117.7674 102.2253 110.1254 110.9794 110.7184 111.1027 111.3494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 11 8 8 17 17 4 4 17 17 3 3 18 18 9 9 8 8 13 13 10 10 13 13 12 12 3 3 3 5 5 5 5 5 12 12 5 5 10 10 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 14 14 14 4 4 4 4 8 8 8 8 10 10 10 10 8 8 9 9 10 10 13 13 12 12 13 13 11 11 11 11 11 11 10 10 10 10 12 12 12 12 8 15 16 20 21 22 10 18 10 18 5 11 5 11 6 9 6 9 3 11 10 12 4 9 7 19 1 9 6 19 2 15 16 2 15 16 4 6 4 6 1 7 1 7 87.6565 -154.6725 -37.459 -178.1347 64.1601 -59.6038 33.386 161.5587 158.0213 -73.806 -25.4434 158.942 -147.993 36.3925 159.6979 -25.9439 33.9231 -151.7186 6.3999 -178.1258 3.1808 -176.8665 172.128 -2.0552 1.2769 -179.2547 179.1056 -0.5896 0.0337 -179.4293 -2.1369 -115.3927 123.5584 -178.0616 68.6826 -52.3663 7.3911 -178.4838 -172.5642 1.5609 0.1974 179.8816 -179.8479 -0.1637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27812 LenC2= 4935 LenP2D= 16743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.59D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00618 0.00912 0.01082 0.01416 0.01565 0.01740 0.01816 0.01831 0.02047 0.02114 0.02169 0.02439 0.02494 0.04130 0.06124 0.07610 0.10042 0.10574 0.11909 0.12828 0.14126 0.15031 0.16005 0.16017 0.16173 0.16726 0.19664 0.22396 0.22968 0.23438 0.24644 0.24837 0.25002 0.25096 0.25435 0.27022 0.29883 0.30710 0.32443 0.32581 0.33043 0.33439 0.34013 0.34345 0.35234 0.37169 0.38878 0.39439 0.40322 0.40903 0.41391 0.41790 0.43225 0.45764 0.48691 0.50066 0.52526 0.55996 0.63731 RFO step: Lambda=-6.25305967D-07. 1 2 3 0.00108866 0.00000101 0.00000000 0.00000787 0.00000783 0.00000783 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.42323 2.76454 2.78400 2.72190 2.62595 1.93901 2.65209 1.93538 2.49282 2.69744 2.56218 2.59563 2.57400 2.55706 2.88381 2.71974 2.65765 2.08657 2.09162 2.06527 2.07999 2.09348 2.09466 1.97233 2.07159 2.02915 2.04644 2.04828 2.00549 2.02817 2.02247 2.01312 2.03450 2.20227 1.98982 2.09025 2.12834 2.16624 1.98848 2.04169 2.07547 2.16603 1.95886 1.84905 1.96730 1.89768 1.89811 1.89015 2.03517 2.08604 2.16189 2.20185 2.03485 2.04647 1.84727 1.93080 1.94646 1.91195 1.91623 1.91017 1.47865 -2.73589 -0.67175 3.14034 1.07070 -1.05965 0.21170 2.69075 2.80256 -1.00158 -0.17287 2.92394 -2.75835 0.33847 2.98766 -0.15469 0.51716 -2.62519 0.06139 -3.03308 0.00309 -3.12023 3.11458 -0.02621 -0.00139 3.13558 3.11554 -0.01138 0.01964 -3.11730 0.24151 -1.79821 2.43030 -2.94171 1.30175 -0.75292 0.04987 -3.09254 -3.10827 0.03250 -0.01430 3.11223 -3.13893 -0.01240 0.00030 -0.00007 0.00005 -0.00003 0.00008 0.00004 0.00006 0.00005 0.00000 -0.00003 0.00006 -0.00008 -0.00024 0.00014 -0.00001 0.00004 -0.00003 0.00004 -0.00003 0.00002 -0.00001 -0.00007 -0.00007 0.00008 0.00002 -0.00004 0.00001 -0.00003 -0.00004 0.00005 0.00003 0.00002 0.00001 -0.00003 0.00006 -0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00004 0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00010 0.00008 -0.00004 0.00003 0.00002 -0.00004 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00002 -0.00006 0.00008 -0.00005 -0.00001 0.00006 -0.00008 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00031 0.00005 0.00016 0.00054 0.00024 0.00011 0.00011 0.00006 -0.00015 -0.00011 0.00010 0.00003 -0.00001 0.00003 0.00014 -0.00004 -0.00008 0.00005 0.00003 0.00003 -0.00001 0.00005 0.00003 -0.00016 -0.00050 -0.00066 -0.00028 -0.00024 -0.00033 -0.00008 -0.00005 -0.00007 -0.00007 0.00023 -0.00010 -0.00014 -0.00004 0.00009 -0.00005 -0.00012 0.00008 0.00004 -0.00022 0.00048 -0.00014 -0.00005 0.00008 -0.00013 -0.00013 0.00002 0.00010 0.00003 -0.00003 0.00000 0.00015 -0.00005 0.00001 -0.00003 0.00000 -0.00007 0.00085 0.00096 0.00102 -0.00010 -0.00012 0.00000 0.00241 0.00145 -0.00023 -0.00118 -0.00134 -0.00183 0.00143 0.00095 -0.00215 -0.00150 -0.00109 -0.00044 -0.00075 -0.00025 0.00179 0.00165 0.00080 0.00011 -0.00051 0.00103 -0.00041 -0.00017 0.00054 -0.00101 -0.00125 -0.00168 -0.00154 -0.00169 -0.00212 -0.00198 -0.00062 0.00007 -0.00049 0.00020 0.00021 -0.00004 0.00008 -0.00017 0.00079 -0.00015 0.00006 -0.00010 -0.00001 -0.00007 0.00000 0.00000 0.00005 -0.00001 0.00009 -0.00011 -0.00033 0.00017 0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00010 -0.00012 0.00001 0.00028 -0.00020 0.00012 0.00007 -0.00035 -0.00009 0.00013 0.00011 -0.00004 -0.00017 0.00019 -0.00007 -0.00003 0.00013 -0.00010 0.00002 0.00006 -0.00007 0.00054 -0.00070 0.00015 -0.00003 -0.00011 0.00012 0.00006 -0.00028 0.00021 -0.00011 0.00010 0.00001 -0.00030 -0.00009 -0.00019 0.00018 0.00016 0.00024 -0.00176 -0.00193 -0.00215 -0.00026 -0.00025 -0.00036 -0.00213 -0.00270 -0.00174 -0.00231 0.00115 -0.00010 0.00086 -0.00039 0.00200 0.00143 0.00267 0.00211 0.00059 0.00189 -0.00134 -0.00151 0.00013 0.00072 -0.00103 0.00078 -0.00067 0.00002 0.00067 -0.00115 0.00246 0.00302 0.00295 0.00130 0.00186 0.00179 0.00031 -0.00030 0.00046 -0.00014 0.00061 -0.00010 0.00045 -0.00026 0.00110 -0.00011 0.00021 0.00045 0.00023 0.00005 0.00011 0.00006 -0.00011 -0.00012 0.00019 -0.00009 -0.00034 0.00020 0.00015 -0.00005 -0.00009 0.00005 -0.00003 0.00002 -0.00002 -0.00005 -0.00009 -0.00016 -0.00018 -0.00085 -0.00016 -0.00014 -0.00069 -0.00019 0.00011 0.00005 -0.00012 0.00007 0.00008 -0.00022 -0.00005 0.00021 -0.00015 -0.00012 0.00016 -0.00003 0.00032 -0.00022 0.00000 -0.00008 -0.00003 -0.00001 -0.00007 -0.00026 0.00031 -0.00008 0.00007 0.00001 -0.00015 -0.00015 -0.00019 0.00015 0.00016 0.00017 -0.00091 -0.00097 -0.00112 -0.00036 -0.00037 -0.00036 0.00029 -0.00124 -0.00197 -0.00349 -0.00020 -0.00193 0.00230 0.00056 -0.00015 -0.00006 0.00158 0.00167 -0.00017 0.00165 0.00045 0.00013 0.00092 0.00083 -0.00154 0.00181 -0.00108 -0.00015 0.00122 -0.00215 0.00121 0.00135 0.00142 -0.00040 -0.00026 -0.00019 -0.00032 -0.00022 -0.00003 0.00006 0.00082 -0.00014 0.00053 -0.00044 3.42433 2.76443 2.78422 2.72235 2.62618 1.93906 2.65220 1.93545 2.49271 2.69732 2.56237 2.59554 2.57366 2.55726 2.88396 2.71970 2.65756 2.08662 2.09159 2.06529 2.07997 2.09343 2.09457 1.97218 2.07140 2.02830 2.04627 2.04814 2.00480 2.02798 2.02258 2.01317 2.03438 2.20234 1.98990 2.09003 2.12829 2.16644 1.98833 2.04157 2.07562 2.16600 1.95918 1.84882 1.96730 1.89760 1.89809 1.89014 2.03510 2.08578 2.16220 2.20178 2.03492 2.04649 1.84712 1.93066 1.94628 1.91210 1.91639 1.91034 1.47774 -2.73686 -0.67287 3.13999 1.07033 -1.06001 0.21199 2.68950 2.80059 -1.00508 -0.17307 2.92201 -2.75605 0.33903 2.98751 -0.15475 0.51874 -2.62352 0.06122 -3.03144 0.00354 -3.12010 3.11551 -0.02538 -0.00293 3.13738 3.11446 -0.01153 0.02086 -3.11945 0.24272 -1.79687 2.43172 -2.94211 1.30149 -0.75311 0.04955 -3.09276 -3.10831 0.03256 -0.01348 3.11208 -3.13840 -0.01284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000054 0.004793 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.681430e-07 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 11 11 13 14 14 14 12 11 14 4 8 17 10 18 8 9 10 13 12 13 11 10 12 15 16 19 20 21 22 1.8115 1.4629 1.4732 1.4404 1.3896 1.0261 1.4034 1.0242 1.3191 1.4274 1.3558 1.3735 1.3621 1.3531 1.526 1.4392 1.4064 1.1042 1.1068 1.0929 1.1007 1.1078 1.1084 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 11 4 4 8 3 3 10 8 10 12 3 3 5 5 5 10 4 4 6 2 2 2 8 8 15 1 1 7 6 6 7 2 2 2 20 20 21 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 8 17 17 10 18 18 9 13 13 5 11 11 10 12 12 6 9 9 8 15 16 15 16 16 7 9 9 7 19 19 20 21 22 21 22 22 113.0064 118.6932 116.2616 117.2521 117.3578 114.9059 116.2056 115.8791 115.3434 116.5681 126.1806 114.008 119.7626 121.9449 124.1163 113.9314 116.98 118.9155 124.1045 112.2343 105.9427 112.7177 108.7291 108.7538 108.2976 116.6066 119.5212 123.8669 126.1568 116.5883 117.2544 105.8408 110.6268 111.5242 109.5468 109.7919 109.4445 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 11 8 8 17 17 4 4 17 17 3 3 18 18 9 9 8 8 13 13 10 10 13 13 12 12 3 3 3 5 5 5 5 5 12 12 5 5 10 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 11 11 11 14 14 14 4 4 4 4 8 8 8 8 10 10 10 10 8 8 9 9 10 10 13 13 12 12 13 13 11 11 11 11 11 11 10 10 10 10 12 12 12 8 15 16 20 21 22 10 18 10 18 5 11 5 11 6 9 6 9 3 11 10 12 4 9 7 19 1 9 6 19 2 15 16 2 15 16 4 6 4 6 1 7 1 84.7204 -156.7548 -38.4884 179.9283 61.3468 -60.7137 12.1296 154.1683 160.5748 -57.3865 -9.9049 167.5295 -158.0415 19.3928 171.1806 -8.863 29.631 -150.4125 3.5172 -173.7829 0.177 -178.776 178.4524 -1.5015 -0.0796 179.6552 178.5074 -0.6523 1.1252 -178.6081 13.8376 -103.03 139.2461 -168.5478 74.5845 -43.1393 2.8574 -177.1895 -178.0909 1.8622 -0.8192 178.3174 -179.8473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.56079999999992 AuxInfo=1/0/N:14,11,13,8,9,12,10,1,7,6,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ClONNN2N2N2C3C3C3CC3C3CHHHHHHHH/rB:;;s3;;;;s3s5;s5;s4s6s9;s2s8;s1s7s9;s6s7;s2;s11;s11;s3;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.610982 0.000000 5.317149 2.664093 0.000000 5.175693 4.049580 1.443259 0.000000 3.050809 3.639512 2.452548 2.871809 0.000000 4.495090 6.234255 3.639347 2.392566 3.739695 0.000000 2.631052 7.167977 5.001042 4.189488 3.729065 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0.36048 0.30692 -0.41877 0.09857 0.00756 0.16397 0.13145 0.06525 0.02502 0.01606 -0.19326 -0.01457 -0.22629 0.04187 0.12972 -0.12799 0.02026 0.00191 -0.19293 0.09099 0.17662 -0.30290 -0.16471 -0.07670 -0.19751 -0.40053 -0.11261 0.17167 -0.22577 -0.10167 0.03517 0.13208 -0.16829 -0.10135 0.16909 0.31408 -0.24420 -0.02021 0.12222 -0.18620 -0.20335 0.01631 -0.20314 -0.20792 0.09138 -0.68684 0.11253 -1.04039 -0.33346 0.68829 0.17277 0.09707 -0.35197 -0.30018 -0.28195 0.02712 -0.42588 1.24940 -0.67516 -1.88380 -0.82596 -0.37385 -0.25086 0.16161 0.46721 -0.19551 0.19286 -0.28900 -0.26294 0.20536 0.00109 0.00507 -0.00328 -0.03011 -0.02350 0.00529 0.00456 -0.16738 0.00279 0.09358 -0.00423 0.00567 0.02532 0.00890 0.02363 -0.00991 0.03486 -0.00607 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97471 1.00911 1.09986 0.89443 1.80450 1.78497 1.79916 0.22639 0.22812 0.22746 0.95493 0.70419 0.87918 0.93600 0.54732 0.87836 1.13232 0.85946 0.94212 0.88468 1.15459 1.20091 1.08350 0.33745 0.41038 0.27174 1.15944 0.83081 0.84527 0.80842 0.88816 0.94251 1.17332 0.13013 0.15295 0.43634 1.15939 0.83084 0.84403 0.79929 0.85516 0.99399 1.17087 0.05119 0.22562 0.40542 1.15969 0.83033 0.88147 0.74999 0.90514 1.09206 0.95197 -0.12668 0.27794 0.29041 1.15972 0.83037 0.88415 0.73971 0.90803 1.11582 0.91316 -0.09027 0.29788 0.29713 1.15975 0.83034 0.88783 0.72678 1.08383 0.97790 0.86967 0.16934 0.01397 0.22843 1.17452 0.81408 0.78575 0.34976 0.94061 0.81246 0.76013 -0.04589 0.10635 0.16596 1.17426 0.81409 0.75942 0.29094 0.88238 0.89131 0.84526 -0.09372 0.07168 0.20493 1.17439 0.81408 0.77801 0.26453 0.85884 0.88607 0.80477 -0.06222 0.15139 0.20096 1.17435 0.81409 0.74544 0.64213 0.78320 0.87143 0.96263 0.06381 0.13265 0.19847 1.17430 0.81402 0.75082 0.65688 0.91990 0.83930 0.83295 0.16818 0.00546 0.19931 1.17448 0.81425 0.78341 0.48773 0.92878 0.84607 0.77462 0.16708 0.18709 0.20038 1.17434 0.81432 0.75179 0.66125 0.92999 0.97300 0.74837 0.17034 0.21681 0.07322 0.50553 0.23150 0.50887 0.25642 0.48165 0.17034 0.48642 0.18203 0.50919 0.24165 0.51551 0.24625 0.51804 0.26419 0.51687 0.25111 5.2280 -2.0704 -1.7767 5.8970 -86.7012 -89.0293 -88.1312 3.6103 -3.0066 0.7580 1.2527 -1.0754 -0.1773 3.6103 -3.0066 0.7580 54.0756 -55.1710 -53.6751 27.2326 -25.9011 -47.9515 3.6401 -16.0910 -25.8585 6.8340 -3245.5218 -1013.5025 -309.7572 299.7492 -77.0304 122.2511 -155.6045 16.2852 -172.4780 -713.0340 -606.9979 -225.8162 -41.4156 -8.6659 56.9132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.56079999999992 AuxInfo=1/0/N:14,11,13,8,9,12,10,1,7,6,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ClONNN2N2N2C3C3C3CC3C3CHHHHHHHH/rB:;;s3;;;;s3s5;s5;s4s6s9;s2s8;s1s7s9;s6s7;s2;s11;s11;s3;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.740244 0.000000 5.370331 2.665132 0.000000 5.235183 4.097868 1.440368 0.000000 3.124654 3.696198 2.415648 2.873759 0.000000 4.585541 6.275315 3.651879 2.352544 3.764862 0.000000 2.710536 7.237122 5.003536 4.158424 3.760992 2.431205 0.000000 4.443595 2.481636 1.389594 2.434662 1.319143 4.119654 4.770048 0.000000 2.787484 4.802848 2.768262 2.448313 1.427423 2.469407 2.442994 2.328393 0.000000 4.083265 4.979062 2.429435 1.403424 2.506567 1.355845 2.755459 2.764911 1.439227 0.000000 5.381304 1.462931 2.446502 3.778930 2.463243 5.637359 6.179763 1.526046 3.751726 4.283116 0.000000 1.811498 6.124757 4.170474 3.680354 2.503458 2.774992 1.362104 3.650024 1.406368 2.385656 4.962186 0.000000 3.965829 7.236359 4.733005 3.587203 4.178226 1.373546 1.353140 4.886353 2.751394 2.306349 6.393444 2.309768 0.000000 7.229963 1.473231 3.282669 4.634934 4.318774 6.722343 7.703404 3.213419 5.356477 5.493821 2.448521 6.631131 7.678177 0.000000 5.549156 2.060758 3.047309 4.252638 2.862963 6.038542 6.474012 2.151764 4.120786 4.707052 1.104166 5.247273 6.743049 3.331180 0.000000 5.193717 2.148467 3.273306 4.537753 2.663316 6.168884 6.382852 2.154064 4.056047 4.830073 1.106836 5.091052 6.770248 2.606890 1.792108 0.000000 6.306215 2.265932 1.026080 2.106035 3.275265 4.446879 5.958581 2.071137 3.742481 3.318407 2.555099 5.144466 5.612856 3.031379 3.026183 3.533584 0.000000 6.065854 4.592016 2.089506 1.024160 3.811649 2.545392 4.698490 3.291320 3.309891 2.070733 4.531475 4.429109 3.891904 4.930147 5.085302 5.285295 2.489380 0.000000 4.802771 8.259103 5.698266 4.451985 5.270805 2.103519 2.092809 5.950978 3.844173 3.289416 7.465456 3.295488 1.092893 8.668022 7.812316 7.854285 6.533582 4.585175 0.000000 8.278747 2.065715 3.910076 5.195448 5.303021 7.388591 8.590941 4.113246 6.261020 6.222152 3.359661 7.580350 8.446039 1.100685 4.096619 3.638588 3.418725 5.331610 9.394901 0.000000 7.302476 2.132504 4.119144 5.479745 4.629917 7.425352 8.121814 3.724765 5.802262 6.166235 2.734920 6.965741 8.255942 1.107823 3.565629 2.445131 4.001970 5.856980 9.273671 1.804085 0.000000 6.789402 2.144139 2.874512 4.055949 3.975317 5.994567 7.032514 2.971257 4.813340 4.849302 2.743863 6.055944 6.942430 1.108445 3.783349 2.880605 2.867199 4.251446 7.891626 1.807315 1.809276 0.000000 1.0773145 0.3723003 0.2868562 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27812 LenC2= 4929 LenP2D= 16688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.42D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1079.46681638357 -1079.51628355502 -0.049467171450 -1079.56384314237 -0.047559587356 -1079.23241307540 0.331430066969 -1079.59445357516 -0.362040499753 -1079.62779950490 -0.033345929742 -1079.62889587768 -0.001096372775 -1079.62903310234 -0.000137224664 -1079.62904894198 -0.000015839636 -1079.62905147103 -0.000002529056 -1079.62911444110 -0.000062970067 -1079.62911447883 -0.000000037729 -1079.62911447916 -0.000000000327 -1079.62911487296 -0.000000393807 -1079.62911489381 -0.000000020846 -1079.62911489424 -0.000000000431 -1079.62911489443 -0.000000000190 -1079.62911489445 -0.000000000018 -1079.62911489441 0.000000000040 -1079.62911489 19 1.075923799246e+03 -4.475032195774e+03 1.351464998592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05684987e+00 -8.14561297e-01 -6.98997140e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000740686 0.043887444 0.016466116 0.007695912 -0.011363357 0.007706159 0.021740572 0.011040584 0.026940613 -0.021922443 -0.000015154 -0.018610803 -0.004081314 0.001299059 0.003994847 0.003274525 -0.004780664 0.000076249 -0.005772564 -0.001451017 -0.000124358 0.003358209 -0.009847960 -0.013336124 0.009792787 -0.005996739 -0.002593477 -0.008016863 -0.003182259 0.004824689 -0.000420793 -0.002186548 0.013512100 -0.007363685 -0.044648454 -0.019561063 0.003186758 0.001876121 -0.001003483 0.006551364 -0.009175314 0.001913443 -0.007533485 0.005205080 -0.005040319 -0.003655110 0.001492569 0.000626799 -0.001089214 0.012364364 -0.005569795 -0.006377952 0.004038495 0.008135800 0.006188776 0.003475056 0.002105072 0.004131874 0.000619575 -0.008078501 0.004560890 0.007492237 -0.003937298 -0.003507560 -0.000143121 -0.008446665 0.044648454 0.011500322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.64288844125 -1079.64291273282 -0.000024291567 -1079.64290899014 0.000003742684 -1079.64291335266 -0.000004362528 -1079.64291343727 -0.000000084603 -1079.64291346640 -0.000000029133 -1079.64291346997 -0.000000003565 -1079.64291347022 -0.000000000252 -1079.64291347023 -0.000000000010 -1079.64291347021 0.000000000014 -1079.64291347 10 1.075666763724e+03 -4.461759747543e+03 1.345030343927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697018 -18.799625 -14.089642 -14.084401 -14.017759 -14.014731 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561.968795 1.075666763724D+03 PT1255.300S Sat Mar 3 08:50:50 2018 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 Cl O N N N N N C C C C C C C H H H H H H H H 0.083484 -0.277155 -0.367361 -0.335798 -0.012328 -0.055706 0.052172 0.136272 0.159445 0.129175 -0.388193 -0.361117 -0.363885 -0.513424 0.262970 0.234717 0.348007 0.331547 0.249156 0.238231 0.217768 0.232022 0.00000 -14.01473 -14.01138 -10.01386 -10.01131 -9.99855 -9.98009 -9.97646 -9.97285 -9.96066 -9.17590 -7.00188 -6.98844 -6.98688 -0.98595 -0.96397 -0.92465 -0.87803 -0.84397 -0.80574 -0.76054 -0.70989 -0.69440 -0.64407 -0.61384 -0.59977 -0.55473 -0.54532 -0.51407 -0.49299 -0.47666 -0.45826 -0.44423 -0.43323 -0.42649 -0.41184 -0.39298 -0.38343 -0.37732 -0.36481 -0.33599 -0.30204 -0.30017 -0.28768 -0.27172 -0.26141 -0.25141 -0.24439 -0.23449 -0.21131 -0.17842 -0.09455 -0.06924 -0.02275 -0.00907 0.00766 0.03501 0.05207 0.07912 0.08436 0.08887 0.09646 0.11779 0.12578 0.13907 0.14460 0.15268 0.16441 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-0.01120 0.02661 -0.00592 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97496 1.00961 1.09694 0.90703 1.80407 1.78317 1.79993 0.22691 0.22889 0.22789 0.94365 0.67320 0.88334 0.95937 0.58419 0.92438 1.13240 0.85940 0.94629 0.90004 1.15051 1.19412 1.06271 0.35575 0.42169 0.26298 1.15919 0.83112 0.82793 0.74460 0.91183 0.96952 1.19510 0.15943 0.14697 0.42394 1.15921 0.83107 0.82914 0.75980 0.85757 1.03411 1.17489 0.06114 0.23469 0.38757 1.15972 0.83032 0.88155 0.76013 0.88683 1.10053 0.94990 -0.11973 0.27919 0.29845 1.15972 0.83036 0.88480 0.73909 0.90739 1.11669 0.91543 -0.08360 0.29413 0.29686 1.15974 0.83034 0.88885 0.72647 1.07999 0.98226 0.87253 0.15433 0.00499 0.23708 1.17446 0.81416 0.78312 0.31549 0.94153 0.81958 0.77305 -0.05795 0.10052 0.17410 1.17427 0.81411 0.75930 0.28811 0.88492 0.88180 0.84556 -0.12128 0.05727 0.21296 1.17437 0.81408 0.77862 0.24873 0.86033 0.89167 0.80852 -0.06388 0.13988 0.20299 1.17437 0.81410 0.74418 0.64924 0.77386 0.88391 0.95068 0.06391 0.15075 0.18880 1.17440 0.81403 0.74167 0.72725 0.91011 0.80156 0.82429 0.15996 0.00258 0.20810 1.17446 0.81425 0.78360 0.47893 0.93229 0.85037 0.77625 0.17101 0.18764 0.20064 1.17438 0.81435 0.74877 0.67228 0.93441 0.95846 0.73507 0.18074 0.21462 0.07438 0.50918 0.22354 0.50792 0.25119 0.48029 0.16821 0.48760 0.18127 0.51424 0.23339 0.51340 0.24528 0.51195 0.26758 0.51180 0.26370 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 Cl O N N N N N C C C C C C C H H H H H H H H 0.004621 -0.285888 -0.369638 -0.329209 -0.026887 -0.060878 0.063413 0.161933 0.202985 0.144682 -0.393793 -0.363945 -0.369427 -0.507447 0.267285 0.240890 0.351500 0.331133 0.252372 0.241323 0.220472 0.224502 0.00000 2.31061516e+00 -1.23838011e+00 -7.49526990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8730 -3.1476 -1.9051 6.9303 -86.8706 -90.7269 -86.9097 4.4818 -3.2450 0.6162 1.2984 -2.5578 1.2594 4.4818 -3.2450 0.6162 53.4803 -65.8438 -49.9733 30.5053 -26.7313 -49.3692 7.1190 -18.8490 -25.3619 7.0580 -3264.6692 -1085.1218 -288.0230 326.7420 -121.2622 140.3624 -136.8685 -0.9288 -151.1127 -739.9989 -593.9081 -234.7785 -31.3747 -11.2381 61.6357 0 -1079.6429135 6.123E-9 1.143E-4 0.9653566,-1.9016734,0.9363168,3.3321243,-2.412553,0.4580987 C01 [X(C7H8Cl1N5O1)] 2.3106152 -1.2383801 -0.749527 @ 0.000035303 0.000288820 0.000085201 -0.000068610 0.000058858 0.000036183 -0.000086843 -0.000023733 -0.000081319 0.000019795 -0.000047788 0.000053837 -0.000024100 -0.000063822 0.000015145 -0.000124733 0.000060467 0.000061040 0.000221281 0.000224562 0.000177666 0.000087732 0.000111292 -0.000073013 0.000022781 0.000176479 0.000040585 0.000038555 0.000006661 0.000040523 -0.000013459 -0.000016715 0.000019929 -0.000263116 -0.000511408 -0.000121551 0.000082729 -0.000119316 -0.000293048 0.000034592 0.000077903 -0.000160584 0.000022292 -0.000039863 0.000039748 -0.000002515 -0.000034708 0.000000496 0.000001556 -0.000051849 0.000024185 0.000053066 -0.000015814 -0.000063269 -0.000034661 -0.000024485 0.000070787 -0.000008097 0.000000529 0.000030248 -0.000027631 -0.000058891 0.000034667 0.000034084 0.000002821 0.000062541 205.56079999999992 AuxInfo=1/0/N:14,11,13,8,9,12,10,1,7,6,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ClONNN2N2N2C3C3C3CC3C3CHHHHHHHH/rB:;;s3;;;;s3s5;s5;s4s6s9;s2s8;s1s7s9;s6s7;s2;s11;s11;s3;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000266889 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H8ClN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.56079999999992 0 1 AuxInfo=1/0/N:14,11,13,8,9,12,10,1,7,6,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ClONNN2N2N2C3C3C3CC3C3CHHHHHHHH/rB:;;s3;;;;s3s5;s5;s4s6s9;s2s8;s1s7s9;s6s7;s2;s11;s11;s3;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20701.inp" -scrdir="/scratch/" chk=000266889-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000570 0.000136 0.058901 0.020101 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.307975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.4196601982 164 380 164 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.56079999999992 AuxInfo=1/0/N:14,11,13,8,9,12,10,1,7,6,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ClONNN2N2N2C3C3C3CC3C3CHHHHHHHH/rB:;;s3;;;;s3s5;s5;s4s6s9;s2s8;s1s7s9;s6s7;s2;s11;s11;s3;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.740244 0.000000 5.370332 2.665131 0.000000 5.235184 4.097867 1.440369 0.000000 3.124655 3.696197 2.415648 2.873759 0.000000 4.585542 6.275314 3.651879 2.352543 3.764862 0.000000 2.710537 7.237122 5.003536 4.158425 3.760992 2.431206 0.000000 4.443596 2.481635 1.389594 2.434662 1.319144 4.119654 4.770049 0.000000 2.787485 4.802847 2.768262 2.448314 1.427424 2.469407 2.442994 2.328393 0.000000 4.083266 4.979061 2.429436 1.403424 2.506567 1.355845 2.755460 2.764911 1.439227 0.000000 5.381304 1.462931 2.446502 3.778931 2.463242 5.637358 6.179763 1.526046 3.751726 4.283117 0.000000 1.811498 6.124758 4.170475 3.680354 2.503459 2.774993 1.362104 3.650025 1.406369 2.385657 4.962186 0.000000 3.965829 7.236359 4.733005 3.587203 4.178227 1.373547 1.353140 4.886353 2.751394 2.306349 6.393445 2.309768 0.000000 7.229964 1.473231 3.282668 4.634934 4.318774 6.722342 7.703404 3.213418 5.356477 5.493822 2.448521 6.631132 7.678178 0.000000 5.549156 2.060759 3.047309 4.252639 2.862963 6.038541 6.474013 2.151764 4.120786 4.707052 1.104166 5.247274 6.743049 3.331180 0.000000 5.193717 2.148467 3.273306 4.537753 2.663316 6.168884 6.382853 2.154064 4.056048 4.830073 1.106835 5.091052 6.770249 2.606890 1.792108 0.000000 6.306216 2.265932 1.026080 2.106035 3.275265 4.446879 5.958581 2.071137 3.742481 3.318407 2.555100 5.144467 5.612856 3.031379 3.026183 3.533585 0.000000 6.065855 4.592015 2.089506 1.024160 3.811649 2.545392 4.698490 3.291320 3.309891 2.070733 4.531475 4.429109 3.891905 4.930147 5.085303 5.285295 2.489379 0.000000 4.802771 8.259102 5.698266 4.451985 5.270805 2.103520 2.092808 5.950978 3.844173 3.289416 7.465456 3.295488 1.092893 8.668022 7.812316 7.854285 6.533581 4.585175 0.000000 8.278748 2.065715 3.910075 5.195448 5.303021 7.388591 8.590941 4.113246 6.261020 6.222152 3.359661 7.580350 8.446040 1.100686 4.096619 3.638589 3.418725 5.331610 9.394901 0.000000 7.302477 2.132505 4.119144 5.479746 4.629918 7.425352 8.121815 3.724765 5.802262 6.166235 2.734920 6.965741 8.255943 1.107823 3.565629 2.445131 4.001971 5.856980 9.273671 1.804085 0.000000 6.789402 2.144139 2.874512 4.055950 3.975317 5.994566 7.032515 2.971256 4.813341 4.849302 2.743864 6.055944 6.942431 1.108445 3.783349 2.880605 2.867199 4.251446 7.891626 1.807315 1.809276 0.000000 C7H8ClN5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.56079999999992 AuxInfo=1/0/N:14,11,13,8,9,12,10,1,7,6,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:22ClONNN2N2N2C3C3C3CC3C3CHHHHHHHH/rB:;;s3;;;;s3s5;s5;s4s6s9;s2s8;s1s7s9;s6s7;s2;s11;s11;s3;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0773143 0.3723003 0.2868561 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27812 LenC2= 4929 LenP2D= 16688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.42D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1079.48379653113 -1079.52811657961 -0.044320048478 -1079.57712671909 -0.049010139488 -1079.23234761196 0.344779107134 -1079.60681360378 -0.374465991821 -1079.64144652327 -0.034632919495 -1079.64266352009 -0.001216996820 -1079.64289371742 -0.000230197326 -1079.64291046879 -0.000016751366 -1079.64291319728 -0.000002728493 -1079.64298713743 -0.000073940155 -1079.64298709191 0.000000045525 -1079.64298712171 -0.000000029803 -1079.64298741889 -0.000000297178 -1079.64298743824 -0.000000019344 -1079.64298743937 -0.000000001138 -1079.64298743954 -0.000000000172 -1079.64298743955 -0.000000000001 -1079.64298743957 -0.000000000029 -1079.64298744 19 1.075666585635e+03 -4.461759223226e+03 1.345029989954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789927. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 5.52D+02 1.55D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 2.04D+02 2.78D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 1.44D+00 1.88D-01. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 2.93D-03 9.33D-03. 54 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 6.30D-07 6.48D-05. 13 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 5.31D-11 6.59D-07. 2 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 4.68D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.619 3.010 136.126 6.396 -2.338 62.611 376.420 36.659 294.429 27.637 -2.329 99.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT905.300S Sat Mar 3 08:54:41 2018 -100.69702 -18.79963 -14.08965 -14.08439 -14.01776 -14.01473 -14.01138 -10.01386 -10.01132 -9.99855 -9.98010 -9.97646 -9.97285 -9.96066 -9.17590 -7.00188 -6.98844 -6.98689 -0.98595 -0.96397 -0.92465 -0.87803 -0.84397 -0.80574 -0.76054 -0.70990 -0.69440 -0.64407 -0.61384 -0.59977 -0.55474 -0.54532 -0.51407 -0.49299 -0.47666 -0.45827 -0.44423 -0.43323 -0.42649 -0.41185 -0.39298 -0.38344 -0.37732 -0.36481 -0.33599 -0.30204 -0.30017 -0.28768 -0.27172 -0.26143 -0.25142 -0.24439 -0.23450 -0.21131 -0.17842 -0.09455 -0.06925 -0.02276 -0.00907 0.00765 0.03500 0.05207 0.07911 0.08435 0.08887 0.09645 0.11778 0.12578 0.13903 0.14460 0.15267 0.16439 0.16722 0.17892 0.18740 0.19960 0.22179 0.22981 0.23986 0.24707 0.25447 0.25685 0.27490 0.28457 0.29192 0.30158 0.30625 0.31650 0.32584 0.33941 0.35645 0.36626 0.37855 0.38529 0.39198 0.40923 0.41879 0.43273 0.44248 0.46327 0.48198 0.49861 0.51784 0.52375 0.54152 0.56505 0.57873 0.58228 0.62127 0.62748 0.64033 0.66206 0.66839 0.67607 0.69583 0.70543 0.72993 0.73858 0.76378 0.78063 0.79520 0.82541 0.84533 0.86417 0.87567 0.90524 0.91833 0.94004 0.95676 0.97379 0.98655 1.03549 1.04653 1.06141 1.08044 1.10651 1.11089 1.17021 1.19014 1.30369 1.32452 1.37785 1.42621 1.44028 1.52288 1.66725 5.88491 5.91474 5.91974 8.85527 22.31262 22.41641 22.46051 22.48998 22.53918 22.57205 22.66947 31.40499 31.45967 31.50470 31.52954 31.54347 41.48139 217.75995 1-A. 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 Cl O N N N N N C C C C C C C H H H H H H H H 0.004574 -0.285860 -0.369561 -0.329159 -0.026679 -0.060811 0.063461 0.161662 0.202911 0.144636 -0.393818 -0.363956 -0.369454 -0.507463 0.267310 0.240902 0.351503 0.331121 0.252376 0.241322 0.220472 0.224513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N N N N N C C C C C C C 0.004574 -0.285860 -0.018058 0.001962 -0.026679 -0.060811 0.063461 0.161662 0.202911 0.144636 0.114393 -0.363956 -0.117078 0.178845 0.00000 -2.49703884e+00 -1.00752859e+00 4.28492042e-01 1.82618649e+02 3.00965186e+00 1.36126164e+02 6.39575006e+00 -2.33758131e+00 6.26114735e+01 -10.0512 -1.9492 -0.0024 -0.0013 0.0012 5.8303 39.7520 64.8087 95.8133 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 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 39.7168 64.8061 95.8122 107.3407 143.5691 163.2410 169.3559 219.6772 233.8419 302.3975 324.6916 378.7066 407.2271 439.0906 463.1419 496.6630 517.7848 554.5483 585.8506 604.0750 608.8008 656.9227 731.5523 773.9897 789.2858 846.4463 875.1878 914.4590 979.1668 1007.7497 1047.5123 1091.1081 1108.7587 1116.1224 1152.9166 1171.9464 1227.2658 1234.4985 1263.4299 1309.8644 1323.6501 1360.5395 1383.7745 1420.6147 1434.6941 1447.6988 1461.1862 1469.0152 1476.7402 1484.3051 1523.6984 1607.0515 2953.7701 3001.0232 3040.8925 3072.4206 3117.2899 3178.9149 3487.9706 3519.7037 3.7714 4.3190 4.6465 4.2734 3.5068 2.6920 2.2727 5.5548 3.8578 4.8338 4.2845 5.5825 2.9835 2.5537 5.9056 4.5958 3.8485 2.0273 2.4386 6.6549 5.6102 5.0649 4.8832 10.9771 10.9836 5.8454 5.4178 1.4362 2.6393 2.7228 4.7869 5.1995 7.7650 1.2674 1.4794 4.4815 3.0477 1.2220 3.5108 3.3594 1.3893 2.3425 1.3539 2.1628 1.4778 1.2374 1.0760 1.3207 1.3725 4.9584 5.3654 8.0930 1.0325 1.0596 1.1040 1.1037 1.0999 1.0927 1.0785 1.0783 0.0035 0.0107 0.0251 0.0290 0.0426 0.0423 0.0384 0.1579 0.1243 0.2604 0.2661 0.4717 0.2915 0.2901 0.7464 0.6679 0.6079 0.3673 0.4931 1.4308 1.2251 1.2878 1.5397 3.8744 4.0315 2.4676 2.4450 0.7076 1.4909 1.6292 3.0948 3.6471 5.6243 0.9302 1.1586 3.6265 2.7045 1.0972 3.3019 3.3959 1.4342 2.5547 1.5275 2.5717 1.7922 1.5280 1.3535 1.6792 1.7635 6.4363 7.3393 12.3146 5.3074 5.6226 6.0145 6.1385 6.2976 6.5057 7.7307 7.8706 1.9037 0.7805 9.3469 1.5696 2.4656 4.7616 0.2064 2.8304 22.9777 12.7067 2.3870 8.0526 37.0977 105.3421 16.0298 65.1918 34.2518 168.0355 55.1488 20.1681 19.2787 78.3642 9.8678 2.9397 25.1347 30.1192 15.6639 12.6400 5.3181 24.0598 87.0774 7.7015 16.2836 1.4078 20.7269 40.0755 40.0544 5.9569 21.9268 8.7019 52.6251 118.4151 9.3258 72.8833 27.0206 30.2506 19.0932 17.2578 3.9928 144.3674 10.7668 413.4017 54.4274 15.4484 52.9764 6.7896 24.4089 12.2448 90.6120 49.5332 17 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