Gaussian 09 GINC-KIMIK2027 CBGUSER 000180247 EM64L-G09RevD.01 6-Oct-2017 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 195.00499999999994 0 1 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.2,12.2/rA:22ClClN2N2CC3CCCC3C3C3HHHHHHHHHH/rB:;;;;s3s5;s1s5;s5;s5;s6;s4s10;s2s3s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9768.inp" -scrdir="/scratch/" chk=000180247.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 000180247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 1 1 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 1 2 3 3 4 4 5 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 7 12 6 12 11 12 6 7 8 9 10 13 14 15 16 17 18 19 20 11 21 22 1.7869 1.7155 1.3664 1.3642 1.3597 1.3669 1.5353 1.5425 1.5392 1.5335 1.4085 1.1069 1.105 1.1007 1.0948 1.0955 1.1011 1.098 1.094 1.4028 1.0876 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 6 6 6 7 7 8 3 3 5 1 1 1 5 5 13 5 5 5 15 15 16 5 5 5 18 18 19 6 6 11 4 4 10 2 2 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 7 8 9 8 9 9 5 10 10 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 10 22 22 3 4 4 117.282 115.7699 111.4907 107.1146 110.2085 108.1463 109.2007 110.6498 115.9029 120.2515 123.8063 110.1433 107.5596 107.8331 110.8166 112.5347 107.7696 110.6458 112.4505 111.6143 107.1815 106.6992 107.9735 111.2569 111.8507 111.9006 106.3093 107.4705 107.7687 118.3975 121.7698 119.826 122.1807 116.0545 121.7647 116.8305 117.0607 126.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 12 12 6 6 12 12 11 11 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 5 5 6 6 21 21 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 6 6 12 12 11 11 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 5 10 2 4 10 22 2 3 3 10 3 10 3 10 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 11 21 11 21 4 22 4 22 178.7575 0.9525 179.8628 -0.2529 -0.0851 179.9415 179.6975 -0.1866 163.0535 -19.2285 -78.8175 98.9005 41.6163 -140.6657 -57.3229 -176.221 63.0322 -174.8304 66.2715 -54.4754 64.698 -54.2 -174.9469 60.8683 -58.9499 179.5264 -178.8465 61.3354 -60.1883 -59.2841 -179.1023 59.374 -60.2199 58.5075 179.5433 176.9899 -64.2828 56.7531 58.064 176.7913 -62.1728 -1.2068 179.7318 -178.8304 2.1082 0.7636 -179.2646 179.8437 -0.1844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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= 5050 NPrTT= 24590 LenC2= 4677 LenP2D= 15663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.85D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00256 0.00307 0.00917 0.01804 0.02015 0.02048 0.02127 0.02151 0.02520 0.04400 0.04947 0.05202 0.05386 0.05513 0.05599 0.05700 0.05744 0.06525 0.06850 0.13351 0.14472 0.15044 0.15726 0.15991 0.15999 0.16001 0.16003 0.16014 0.16077 0.16125 0.16328 0.19361 0.22308 0.23468 0.24564 0.24963 0.25996 0.27076 0.28157 0.29015 0.29423 0.30262 0.32662 0.33023 0.33176 0.33448 0.33766 0.33868 0.33938 0.34195 0.34259 0.34419 0.35479 0.42380 0.44170 0.49086 0.49339 0.51328 0.52585 RFO step: Lambda=-3.92256463D-07. 1 2 3 0.00136247 0.00000155 0.00000000 0.00000149 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.59222 3.43253 2.60089 2.54034 2.58431 2.55803 2.90204 2.90755 2.95944 2.93694 2.67792 2.07897 2.08212 2.08292 2.09012 2.08778 2.08273 2.08486 2.08887 2.67014 2.06122 2.06895 2.04492 1.99498 1.98123 1.87871 1.90711 1.84500 1.94510 1.90336 2.00422 2.08769 2.19121 1.99506 1.81431 1.83200 1.92511 1.96933 1.91982 1.90211 1.95201 1.92400 1.89100 1.89816 1.89559 1.91259 1.94110 1.92044 1.89904 1.90120 1.88882 2.05585 2.12899 2.09804 2.14337 2.01992 2.11987 2.02441 2.01927 2.23951 3.12483 -0.00560 3.13954 -0.00204 -0.00185 3.13412 -3.13583 0.00575 -3.09198 0.03768 -1.05635 2.07331 1.00838 -2.14515 -1.18641 3.06012 0.90528 3.04150 1.00484 -1.15000 0.97589 -1.06077 3.06758 0.96429 -1.12606 3.04629 3.08710 0.99676 -1.11408 -1.10286 3.08998 0.97914 -0.98341 1.11696 -3.07347 3.09611 -1.08671 1.00604 1.06585 -3.11697 -1.02422 0.00882 -3.10672 -3.12031 0.04734 -0.00503 -3.14068 3.11099 -0.02466 0.00003 0.00011 -0.00008 -0.00005 -0.00002 0.00001 -0.00008 0.00003 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00007 0.00003 -0.00011 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00005 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00006 0.00007 -0.00006 -0.00002 0.00001 -0.00009 0.00004 0.00004 -0.00005 0.00005 -0.00003 0.00006 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00006 0.00004 0.00003 0.00003 0.00000 0.00004 0.00001 -0.00018 0.00009 -0.00007 0.00003 0.00006 -0.00007 -0.00011 0.00003 0.00001 -0.00014 0.00001 0.00002 0.00003 -0.00001 -0.00005 0.00001 0.00003 -0.00001 -0.00005 -0.00009 0.00001 -0.00001 -0.00006 0.00001 -0.00003 -0.00038 0.00027 0.00015 -0.00002 -0.00002 0.00001 0.00002 -0.00007 -0.00010 0.00013 -0.00004 0.00004 0.00010 -0.00014 -0.00008 -0.00008 0.00017 0.00003 -0.00006 0.00002 0.00011 -0.00003 0.00006 -0.00006 -0.00013 0.00005 0.00005 -0.00004 -0.00001 -0.00007 -0.00002 0.00009 -0.00007 0.00003 0.00004 -0.00101 0.00092 0.00038 -0.00099 -0.00020 0.00021 -0.00075 0.00061 0.00023 -0.00183 0.00015 -0.00191 0.00005 -0.00200 0.00186 0.00173 0.00180 0.00225 0.00211 0.00219 0.00219 0.00206 0.00213 0.00108 0.00115 0.00106 0.00093 0.00100 0.00091 0.00099 0.00105 0.00096 0.00119 0.00116 0.00124 0.00103 0.00101 0.00109 0.00087 0.00084 0.00092 -0.00059 -0.00073 0.00156 0.00142 0.00023 -0.00020 0.00037 -0.00006 0.00045 0.00052 -0.00008 -0.00016 -0.00007 0.00004 -0.00002 0.00007 0.00017 0.00029 0.00009 -0.00005 -0.00011 0.00008 0.00006 0.00002 -0.00021 0.00003 0.00007 0.00017 -0.00009 0.00004 0.00009 -0.00008 0.00015 0.00035 -0.00016 -0.00008 -0.00034 0.00011 0.00020 0.00001 -0.00022 -0.00018 -0.00024 0.00014 -0.00025 0.00015 0.00039 0.00035 0.00014 -0.00039 0.00004 -0.00012 -0.00002 -0.00009 -0.00021 -0.00037 0.00003 0.00077 -0.00010 -0.00014 0.00025 -0.00011 0.00011 0.00014 -0.00024 0.00010 -0.00013 0.00003 -0.00055 0.00100 0.00099 -0.00013 -0.00011 0.00022 -0.00145 -0.00033 0.00159 -0.00007 0.00181 0.00015 0.00206 0.00039 -0.00193 -0.00133 -0.00176 -0.00239 -0.00179 -0.00222 -0.00229 -0.00170 -0.00213 -0.00101 -0.00138 -0.00118 -0.00069 -0.00106 -0.00086 -0.00108 -0.00145 -0.00125 -0.00185 -0.00201 -0.00251 -0.00168 -0.00184 -0.00234 -0.00145 -0.00162 -0.00212 -0.00139 -0.00150 0.00035 0.00023 0.00094 0.00059 0.00106 0.00071 0.00027 0.00061 -0.00015 -0.00013 0.00000 -0.00004 -0.00013 0.00010 0.00018 0.00014 0.00010 -0.00003 -0.00009 0.00007 0.00001 0.00002 -0.00018 0.00002 0.00002 0.00008 -0.00008 0.00003 0.00003 -0.00006 0.00012 -0.00003 0.00012 0.00008 -0.00036 0.00009 0.00022 0.00003 -0.00029 -0.00028 -0.00011 0.00009 -0.00020 0.00025 0.00025 0.00027 0.00006 -0.00022 0.00007 -0.00018 0.00000 0.00002 -0.00024 -0.00031 -0.00003 0.00065 -0.00005 -0.00010 0.00022 -0.00011 0.00004 0.00012 -0.00015 0.00003 -0.00010 0.00007 -0.00156 0.00192 0.00137 -0.00111 -0.00031 0.00043 -0.00220 0.00028 0.00182 -0.00190 0.00196 -0.00176 0.00211 -0.00161 -0.00007 0.00040 0.00004 -0.00014 0.00032 -0.00003 -0.00010 0.00036 0.00001 0.00007 -0.00023 -0.00012 0.00024 -0.00006 0.00005 -0.00009 -0.00040 -0.00029 -0.00066 -0.00085 -0.00127 -0.00064 -0.00083 -0.00126 -0.00058 -0.00077 -0.00119 -0.00197 -0.00224 0.00191 0.00164 0.00116 0.00039 0.00143 0.00065 3.59250 3.43314 2.60075 2.54020 2.58430 2.55799 2.90191 2.90765 2.95962 2.93708 2.67801 2.07894 2.08203 2.08299 2.09013 2.08780 2.08255 2.08488 2.08889 2.67023 2.06113 2.06898 2.04495 1.99492 1.98135 1.87867 1.90723 1.84508 1.94474 1.90345 2.00444 2.08772 2.19092 1.99478 1.81420 1.83209 1.92490 1.96958 1.92008 1.90238 1.95207 1.92377 1.89107 1.89797 1.89559 1.91261 1.94086 1.92013 1.89901 1.90185 1.88877 2.05576 2.12921 2.09793 2.14341 2.02004 2.11972 2.02443 2.01917 2.23958 3.12327 -0.00368 3.14091 -0.00315 -0.00215 3.13455 -3.13802 0.00603 -3.09016 0.03578 -1.05439 2.07155 1.01049 -2.14676 -1.18648 3.06051 0.90532 3.04136 1.00516 -1.15003 0.97579 -1.06040 3.06759 0.96436 -1.12629 3.04617 3.08734 0.99669 -1.11404 -1.10295 3.08959 0.97885 -0.98407 1.11611 -3.07475 3.09546 -1.08754 1.00479 1.06526 -3.11774 -1.02541 0.00685 -3.10895 -3.11841 0.04898 -0.00387 -3.14029 3.11241 -0.02401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000032 0.006010 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.013508e-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 1 2 3 3 4 4 5 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 7 12 6 12 11 12 6 7 8 9 10 13 14 15 16 17 18 19 20 11 21 22 1.9009 1.8164 1.3763 1.3443 1.3676 1.3536 1.5357 1.5386 1.5661 1.5542 1.4171 1.1001 1.1018 1.1022 1.106 1.1048 1.1021 1.1033 1.1054 1.413 1.0907 1.0948 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0 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 6 11 6 6 6 7 7 8 3 3 5 1 1 1 5 5 13 5 5 5 15 15 16 5 5 5 18 18 19 6 6 11 4 4 10 2 2 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 7 8 9 8 9 9 5 10 10 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 10 22 22 3 4 4 117.1653 114.304 113.5163 107.6419 109.2695 105.7108 111.446 109.0546 114.8336 119.616 125.547 114.3088 103.9525 104.9656 110.3007 112.8343 109.9978 108.9831 111.8417 110.2369 108.3465 108.7564 108.6093 109.5835 111.2169 110.0331 108.807 108.931 108.2212 117.7917 121.9824 120.209 122.8063 115.7331 121.4598 115.99 115.6954 128.3146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 12 6 6 12 12 11 11 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 5 5 6 6 21 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 6 6 12 12 11 11 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 5 10 2 4 10 22 2 3 3 10 3 10 3 10 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 11 21 11 21 4 22 4 179.0394 -0.3206 179.8824 -0.1168 -0.1057 179.5718 -179.6696 0.3297 -177.1572 2.159 -60.5244 118.7918 57.7759 -122.9079 -67.9763 175.3318 51.8685 174.265 57.5731 -65.8902 55.9145 -60.7774 175.7593 55.2495 -64.5185 174.5393 176.8779 57.1099 -63.8323 -63.1891 177.043 56.1007 -56.3453 63.9971 -176.0971 177.3938 -62.2638 57.642 61.0685 -178.5892 -58.6833 0.5054 -178.0017 -178.7808 2.7121 -0.2884 -179.9478 178.2464 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 195.00499999999994 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.2,12.2/rA:22ClClN2N2CC3CCCC3C3C3HHHHHHHHHH/rB:;;;;s3s5;s1s5;s5;s5;s6;s4s10;s2s3s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.573402 0.000000 4.218416 2.629954 0.000000 5.163537 2.635385 2.434601 0.000000 2.733262 5.081492 2.461119 4.331301 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 14 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|14 H 1S|2S|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 0.74381 1.22406 0.97383 1.01170 1.08073 0.92522 1.80179 1.80199 1.78496 0.22736 0.22749 0.22865 0.91141 0.91256 0.69854 0.92994 0.93781 0.57711 0.74384 1.22401 0.97474 1.00929 1.09992 0.89427 1.79442 1.79518 1.79887 0.22717 0.22737 0.22740 0.82643 0.83308 0.87647 0.73499 0.77138 0.87001 1.15973 0.83026 0.88486 0.75121 0.93204 1.06423 0.93722 -0.13873 0.27507 0.28332 1.15978 0.83032 0.89355 0.72452 1.16025 0.89674 0.86392 0.24488 -0.00947 0.16294 1.17435 0.81391 0.72918 0.47925 0.84061 0.88547 0.86127 0.01844 -0.02785 -0.02014 1.17449 0.81386 0.77346 0.38733 0.90905 0.84837 0.77629 -0.12914 0.05359 0.14075 1.17438 0.81402 0.72497 0.81350 0.93995 0.94798 0.73982 0.26314 0.25663 0.06109 1.17422 0.81423 0.72552 0.70657 0.93258 0.92758 0.86161 0.22874 0.22212 0.13614 1.17421 0.81427 0.72351 0.70519 0.93144 0.84937 0.94518 0.20852 0.11935 0.24527 1.17431 0.81402 0.75363 0.51097 0.93658 0.88757 0.82015 0.02606 0.14861 0.19652 1.17445 0.81409 0.77316 0.49762 0.90894 0.87717 0.79073 0.13460 0.13710 0.18173 1.17435 0.81428 0.77708 0.50765 0.87436 0.85635 0.83328 0.19091 0.16576 0.20177 0.50867 0.20668 0.51200 0.22569 0.50836 0.23707 0.51451 0.26454 0.51352 0.25980 0.50767 0.23408 0.51008 0.25208 0.51496 0.27274 0.51484 0.22484 0.51296 0.23300 -3.7563 2.2627 -0.7494 4.4487 -89.5368 -81.2994 -88.1977 -0.2833 6.2751 0.4932 -3.1922 5.0452 -1.8530 -0.2833 6.2751 0.4932 -44.6460 17.2062 10.6239 2.2789 -1.4491 -5.7555 11.5223 2.7836 13.9037 2.2400 -2471.5109 -591.8053 -826.0809 58.9971 258.5416 95.0724 -115.1988 254.1074 -136.3836 -492.3746 -560.8309 -234.7485 -35.4085 86.1403 38.1216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00499999999994 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.2,12.2/rA:22ClClN2N2CC3CCCC3C3C3HHHHHHHHHH/rB:;;;;s3s5;s1s5;s5;s5;s6;s4s10;s2s3s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.221893 0.000000 4.687222 2.691940 0.000000 5.625615 2.695170 2.428130 0.000000 2.896348 5.130965 2.455206 4.347352 0.000000 3.429610 3.978595 1.376334 2.816587 1.535695 0.000000 1.900924 6.495718 3.809301 5.231419 1.538611 2.571239 0.000000 4.243493 5.324701 2.941526 4.995217 1.566069 2.503735 2.474840 0.000000 3.260874 5.332232 2.942345 5.043639 1.554161 2.519735 2.555648 2.541099 0.000000 3.347230 4.507015 2.414570 2.441431 2.626193 1.417092 2.985014 3.639614 3.683844 0.000000 4.615731 3.952788 2.756608 1.367555 3.880722 2.423192 4.396193 4.732362 4.788692 1.412978 0.000000 5.550559 1.816418 1.344288 1.353649 3.694528 2.321820 4.892118 4.173296 4.197693 2.690635 2.286130 0.000000 2.415020 7.305010 4.622219 6.262051 2.179951 3.515700 1.100144 2.676791 2.809383 4.075565 5.483091 5.806772 0.000000 2.430891 6.699595 4.103009 5.162494 2.212928 2.810540 1.101809 2.786847 3.532250 2.849800 4.194627 5.020291 1.803710 0.000000 5.068014 4.572834 2.559811 4.771035 2.188720 2.683550 3.441578 1.102233 2.788859 3.966845 4.818650 3.738515 3.708443 3.777318 0.000000 4.553003 5.622106 3.358804 5.011930 2.228175 2.805554 2.707111 1.106043 3.521254 3.615582 4.642876 4.390120 2.990059 2.560180 1.790451 0.000000 4.498348 6.269924 3.929268 6.070072 2.206837 3.473080 2.739825 1.104806 2.750259 4.594348 5.769886 5.209935 2.474969 3.190184 1.794057 1.795499 0.000000 4.278971 4.606966 2.587499 4.856068 2.185949 2.723605 3.504417 2.776819 1.102134 4.036538 4.907758 3.796707 3.799083 4.370682 2.569822 3.809174 3.084998 0.000000 2.833275 5.606990 3.335639 5.069991 2.207635 2.811528 2.840396 3.516760 1.103259 3.675752 4.720839 4.403737 3.207680 3.837653 3.806098 4.393132 3.771593 1.793286 0.000000 3.565335 6.297657 3.943240 6.112919 2.194149 3.483635 2.786450 2.765001 1.105381 4.618560 5.809718 5.240865 2.587791 3.826607 3.136394 3.777622 2.512405 1.796402 1.789331 0.000000 2.723410 5.597115 3.414062 3.417672 2.906224 2.198922 2.667030 3.995464 4.023821 1.090748 2.176504 3.780789 3.746545 2.345247 4.566805 3.871609 4.809804 4.617105 3.912217 4.813780 0.000000 5.064599 4.785362 3.850661 2.090225 4.805836 3.432478 5.081399 5.683848 5.747300 2.193155 1.094841 3.269295 6.179178 4.742407 5.847770 5.487060 6.701707 5.943924 5.581087 6.744973 2.533312 0.000000 1.2989386 0.3899688 0.3360378 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= 152 152 152 152 152 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 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= 5050 NPrTT= 24590 LenC2= 4650 LenP2D= 15541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.80D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1339.48415252068 -1339.50494356394 -0.020791043260 -1339.69313210172 -0.188188537785 -1339.69812263541 -0.004990533685 -1339.71699463261 -0.018871997206 -1339.71788531269 -0.000890680079 -1339.71798142901 -0.000096116316 -1339.71799708187 -0.000015652859 -1339.71799879803 -0.000001716168 -1339.71805407450 -0.000055276468 -1339.71805429130 -0.000000216797 -1339.71805423110 0.000000060204 -1339.71805434113 -0.000000110033 -1339.71805434986 -0.000000008734 -1339.71805435056 -0.000000000701 -1339.71805435057 -0.000000000009 -1339.71805435058 -0.000000000005 -1339.71805435 17 1.335541783941e+03 -4.932132616636e+03 1.371817972785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47782361e+00 8.90229556e-01 -2.94850797e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001581468 -0.006137260 0.040922912 0.027391716 -0.024345549 -0.015620538 0.009434582 -0.001838487 -0.000560501 0.006908151 -0.008806284 -0.004397837 -0.000181229 0.002884339 0.002828206 -0.001309294 -0.002909882 -0.002931631 -0.009201051 0.009036422 -0.029483461 0.000876801 -0.002000990 -0.009803273 0.006747402 -0.011993933 -0.003359667 -0.003073611 0.006505801 0.002766790 0.002298590 0.002876593 0.000011961 -0.034585745 0.031150417 0.018729641 0.004138582 -0.000428604 -0.001037719 0.000702103 -0.001128315 -0.000437468 0.002601055 -0.001806677 0.000158143 0.000789711 0.007496902 0.000528500 -0.007218112 -0.001658375 0.000338236 0.001501335 0.002038549 -0.001382289 0.000262360 0.000384926 0.004093431 -0.008220555 0.001151622 -0.001407168 -0.000817495 0.001434642 0.001197049 -0.000626763 -0.001905857 -0.001153315 0.040922912 0.010836192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1339.72927497138 -1339.72929067746 -0.000015706074 -1339.72929061174 0.000000065720 -1339.72929097037 -0.000000358631 -1339.72929102138 -0.000000051011 -1339.72929102788 -0.000000006497 -1339.72929102849 -0.000000000612 -1339.72929102859 -0.000000000100 -1339.72929102858 0.000000000007 -1339.72929103 9 1.335106788568e+03 -4.894062875457e+03 1.353014098521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 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 -100.707567 -100.699243 -14.034920 -14.034584 -10.031702 -9.988826 -9.976977 -9.972911 -9.956557 -9.944013 -9.909029 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0.928069 0.938871 0.945748 0.973783 1.006746 1.047240 1.065048 1.071563 1.135462 1.145188 1.153643 1.167399 1.174988 1.222882 1.252969 1.289700 1.332828 1.438219 1.483845 5.872415 5.894461 5.902661 5.908914 5.912809 5.927748 8.690851 8.819725 22.352828 22.415529 22.495084 22.545959 22.601820 22.617442 22.661871 22.688112 31.472943 31.524229 217.567505 217.723307 137.016790 137.017092 22.045708 22.044364 15.956660 15.955381 15.955139 15.957287 15.958978 15.953049 15.956292 15.956280 21.398019 21.398287 20.478524 20.480015 20.496879 20.498581 20.497254 20.497362 1.843519 2.050035 1.962211 2.440541 2.389017 2.015162 1.411855 1.677503 1.799522 1.887599 1.528396 1.523257 1.236690 1.524529 1.344393 1.217356 1.189030 1.367221 1.296745 1.649911 1.223907 1.362526 1.297206 1.300391 1.381832 1.517463 1.580910 2.053761 2.368847 2.279725 2.272949 2.058618 1.982831 1.748929 1.768006 2.470707 3.011541 2.019358 1.164116 1.233652 1.318031 1.239931 1.452977 1.197815 1.272195 1.244920 1.224011 1.400038 1.131396 1.016797 1.251172 1.201568 1.367282 1.439875 1.803225 1.552441 1.347348 1.307131 1.955814 1.565370 1.453474 1.247983 1.371308 2.039694 1.971401 1.649107 1.614607 2.026549 2.077755 2.209921 1.953621 2.291259 2.323420 2.497396 2.310614 1.617282 2.272534 2.466506 2.096780 3.068329 2.983064 2.152149 2.813060 2.318826 2.779953 1.930560 2.541373 2.597216 2.791803 3.189521 2.903783 2.746015 3.029955 2.659470 2.812271 2.648675 2.779510 3.017891 2.884375 3.086016 3.366306 2.854200 2.723321 3.293632 2.681457 2.836054 2.585951 2.713100 2.828680 2.804198 2.799423 2.617404 3.332363 3.415000 3.645831 4.063986 16.518228 16.516571 16.580139 16.518767 16.552726 16.541212 34.775841 34.867546 57.404373 57.403418 57.406582 57.397451 57.397650 57.398527 57.392878 57.385912 80.071258 80.069749 561.760154 561.940457 1.335106788568D+03 PT1020.900S Fri Oct 6 05:54:41 2017 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 Cl N N C C C C C C C C H H H H H H H H H H 0.001040 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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 -100.70757 -100.69924 -14.03492 -14.03458 -10.03170 -9.98883 -9.97698 -9.97291 -9.95656 -9.94401 -9.90903 -9.89741 -9.18661 -9.17797 -7.01257 -7.00350 -6.99915 -6.99760 -6.99017 -6.99007 -0.94661 -0.85277 -0.80308 -0.78454 -0.74324 -0.72142 -0.63893 -0.62917 -0.62569 -0.60067 -0.53262 -0.49696 -0.47390 -0.43294 -0.43105 -0.42152 -0.41587 -0.40624 -0.38714 -0.38212 -0.36630 -0.34478 -0.33354 -0.32773 -0.32058 -0.31123 -0.29263 -0.27632 -0.27351 -0.26565 -0.26512 -0.25346 -0.22389 -0.10083 -0.08194 -0.04160 -0.01657 0.04201 0.06645 0.09169 0.09339 0.10121 0.11858 0.11947 0.13588 0.14205 0.14632 0.15508 0.15963 0.16885 0.19063 0.19202 0.19787 0.21291 0.22678 0.23862 0.24311 0.24929 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0.57657 1.25373 -0.57232 -0.54931 0.20580 0.67045 0.85586 0.28616 0.09915 -0.70581 0.16004 0.01069 -1.14854 0.48233 -0.27476 -0.42016 1.86637 -0.13591 0.16860 -0.24697 -0.59851 -1.93140 0.91208 -0.46988 0.12987 0.83132 0.00745 1.37024 -1.55317 -0.43286 0.10542 0.23796 -1.13307 0.20789 0.19330 0.13572 0.49391 -1.46346 0.79653 0.43359 -0.75906 -0.45248 -0.18671 0.96492 0.46637 -0.35565 -0.25783 -1.94886 -0.17709 -1.18874 -1.45955 -0.69133 1.85966 -0.25778 1.02991 -0.22940 2.53097 1.56674 -0.00049 0.05527 0.02397 -0.01814 -0.07272 0.01545 -0.04363 -0.13514 -0.09951 -0.07350 -0.06346 -0.04195 -0.04156 -0.01568 0.02702 -0.12045 -0.11262 0.06327 -0.00953 -0.02867 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 14 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|14 H 1S|2S|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 1.22404 0.97410 1.01199 1.08075 0.93180 1.80271 1.80220 1.78250 0.22775 0.22782 0.22935 0.91763 0.91102 0.66058 0.98416 0.97109 0.58514 0.74385 1.22399 0.97498 1.00973 1.09773 0.90567 1.79436 1.79689 1.79591 0.22772 0.22785 0.22796 0.81906 0.84760 0.83463 0.77992 0.85111 0.83606 1.15971 0.83028 0.88412 0.74368 0.94103 1.00839 0.99162 -0.14324 0.28060 0.27039 1.15980 0.83028 0.89639 0.72822 1.15504 0.88540 0.87683 0.24044 0.06535 0.07441 1.17438 0.81390 0.72871 0.50034 0.83941 0.87701 0.85706 0.02008 -0.01451 -0.01661 1.17452 0.81386 0.77414 0.39869 0.90688 0.81024 0.80507 -0.12954 0.08660 0.08321 1.17450 0.81398 0.72852 0.82920 0.95013 0.94441 0.67912 0.25072 0.22952 0.08328 1.17426 0.81427 0.72468 0.71641 0.93386 0.92806 0.83913 0.22610 0.22051 0.12586 1.17425 0.81429 0.72423 0.71082 0.93034 0.83579 0.94160 0.20907 0.11801 0.23423 1.17434 0.81402 0.75270 0.54201 0.93053 0.84930 0.85352 0.02472 0.17411 0.17954 1.17447 0.81408 0.77498 0.49720 0.90767 0.83645 0.82312 0.13450 0.15835 0.15938 1.17440 0.81429 0.76994 0.54333 0.86610 0.83536 0.82879 0.19707 0.18398 0.16935 0.51060 0.21098 0.51112 0.22235 0.50542 0.22677 0.50990 0.27579 0.51018 0.26797 0.50722 0.23729 0.50796 0.25388 0.51027 0.27748 0.50979 0.22048 0.51376 0.22841 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 Cl N N C C C C C C C C H H H H H H H H H H -0.068453 0.005004 0.033405 0.087822 0.220228 0.276339 -0.683381 -0.703133 -0.692613 -0.294792 -0.280202 -0.382618 0.278423 0.266532 0.267804 0.214317 0.221850 0.255489 0.238162 0.212251 0.269733 0.257836 0.00000 -1.44026525e+00 7.81624677e-01 -9.14924678e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6608 1.9867 -0.2326 4.1716 -92.8597 -81.7876 -89.0188 0.7290 10.1049 0.3251 -4.9710 6.1011 -1.1301 0.7290 10.1049 0.3251 -28.5522 -7.2863 36.6958 5.8627 -7.8640 -0.0172 16.2564 -1.7489 19.9561 4.1192 -2692.5995 -523.6070 -1008.9965 54.1985 415.4044 75.5473 -146.9410 369.2708 -161.7794 -513.5013 -628.2547 -248.2449 -48.8757 127.5732 38.9240 0 -1339.729291 7.843E-9 7.066E-5 -3.6957816,4.5359933,-0.8402117,0.5420108,7.5127549,0.2416731 C01 [X(C8H10Cl2N2)] -1.4402653 0.7816247 -0.0914925 @ 0.000018727 -0.000004784 0.000032661 0.000074299 -0.000028877 -0.000096760 -0.000004503 0.000183852 -0.000073947 -0.000003561 0.000055209 -0.000045909 0.000048052 0.000109822 -0.000034889 0.000062314 -0.000336026 0.000125777 -0.000030441 0.000078323 -0.000016633 0.000035610 0.000025321 0.000005730 0.000002997 -0.000122186 -0.000060109 -0.000109172 0.000079611 -0.000033514 0.000057526 -0.000040096 -0.000008328 -0.000136845 -0.000077362 0.000167107 0.000013054 -0.000018191 -0.000004233 0.000002760 -0.000007088 0.000006619 -0.000009534 -0.000018173 -0.000027298 -0.000004075 -0.000007082 -0.000001763 -0.000004447 -0.000021121 -0.000002804 -0.000005831 0.000035857 0.000054342 0.000006268 0.000013488 0.000010804 -0.000020970 0.000048487 0.000038554 0.000018076 0.000039234 -0.000039471 -0.000010304 0.000011783 0.000004064 195.00499999999994 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.2,12.2/rA:22ClClN2N2CC3CCCC3C3C3HHHHHHHHHH/rB:;;;;s3s5;s1s5;s5;s5;s6;s4s10;s2s3s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000180247 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00499999999994 0 1 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.2,12.2/rA:22ClClN2N2CC3CCCC3C3C3HHHHHHHHHH/rB:;;;;s3s5;s1s5;s5;s5;s6;s4s10;s2s3s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10305.inp" -scrdir="/scratch/" chk=000180247-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 000180247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 1 1 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| 0.000377 0.000096 0.026758 0.007931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.577981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.2127364654 156 352 156 53 53 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 0 195.00499999999994 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.2,12.2/rA:22ClClN2N2CC3CCCC3C3C3HHHHHHHHHH/rB:;;;;s3s5;s1s5;s5;s5;s6;s4s10;s2s3s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.221893 0.000000 4.687221 2.691941 0.000000 5.625615 2.695169 2.428129 0.000000 2.896347 5.130965 2.455206 4.347351 0.000000 3.429610 3.978595 1.376333 2.816587 1.535695 0.000000 1.900923 6.495718 3.809301 5.231419 1.538610 2.571240 0.000000 4.243493 5.324701 2.941525 4.995217 1.566069 2.503735 2.474840 0.000000 3.260874 5.332232 2.942344 5.043638 1.554161 2.519735 2.555648 2.541100 0.000000 3.347230 4.507015 2.414570 2.441431 2.626193 1.417092 2.985014 3.639614 3.683844 0.000000 4.615730 3.952789 2.756608 1.367556 3.880722 2.423191 4.396193 4.732362 4.788691 1.412978 0.000000 5.550559 1.816419 1.344288 1.353648 3.694529 2.321820 4.892119 4.173297 4.197693 2.690635 2.286130 0.000000 2.415019 7.305010 4.622218 6.262050 2.179951 3.515700 1.100143 2.676791 2.809383 4.075564 5.483091 5.806772 0.000000 2.430891 6.699596 4.103009 5.162494 2.212927 2.810540 1.101809 2.786847 3.532250 2.849800 4.194627 5.020291 1.803710 0.000000 5.068013 4.572834 2.559810 4.771034 2.188721 2.683550 3.441578 1.102233 2.788859 3.966845 4.818650 3.738515 3.708443 3.777318 0.000000 4.553003 5.622106 3.358803 5.011929 2.228175 2.805554 2.707112 1.106043 3.521255 3.615581 4.642876 4.390120 2.990060 2.560180 1.790451 0.000000 4.498348 6.269925 3.929267 6.070072 2.206837 3.473080 2.739826 1.104806 2.750259 4.594347 5.769886 5.209935 2.474970 3.190184 1.794057 1.795499 0.000000 4.278970 4.606967 2.587499 4.856067 2.185950 2.723605 3.504417 2.776820 1.102134 4.036538 4.907758 3.796708 3.799083 4.370683 2.569823 3.809175 3.084998 0.000000 2.833275 5.606989 3.335639 5.069990 2.207635 2.811527 2.840395 3.516759 1.103258 3.675752 4.720838 4.403737 3.207680 3.837652 3.806097 4.393132 3.771593 1.793285 0.000000 3.565334 6.297657 3.943239 6.112918 2.194149 3.483634 2.786450 2.765001 1.105381 4.618559 5.809717 5.240865 2.587791 3.826607 3.136394 3.777622 2.512405 1.796401 1.789330 0.000000 2.723410 5.597115 3.414061 3.417672 2.906224 2.198922 2.667031 3.995465 4.023821 1.090748 2.176503 3.780789 3.746545 2.345248 4.566805 3.871610 4.809804 4.617105 3.912217 4.813780 0.000000 5.064598 4.785362 3.850661 2.090226 4.805835 3.432478 5.081398 5.683848 5.747300 2.193155 1.094841 3.269295 6.179177 4.742407 5.847770 5.487060 6.701707 5.943924 5.581087 6.744973 2.533312 0.000000 C8H10Cl2N2 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 0 195.00499999999994 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,1,2,4,3/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.2,12.2/rA:22ClClN2N2CC3CCCC3C3C3HHHHHHHHHH/rB:;;;;s3s5;s1s5;s5;s5;s6;s4s10;s2s3s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2989388 0.3899688 0.3360379 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= 5050 NPrTT= 24590 LenC2= 4650 LenP2D= 15541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.80D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1339.51388140635 -1339.52742619889 -0.013544792537 -1339.70646824081 -0.179042041916 -1339.71008392079 -0.003615679986 -1339.72770464530 -0.017620724514 -1339.72915590024 -0.001451254933 -1339.72929261661 -0.000136716370 -1339.72930934461 -0.000016728004 -1339.72931024690 -0.000000902292 -1339.72931929369 -0.000009046784 -1339.72931953590 -0.000000242208 -1339.72931940069 0.000000135205 -1339.72931964948 -0.000000248786 -1339.72931965844 -0.000000008967 -1339.72931965880 -0.000000000354 -1339.72931965891 -0.000000000109 -1339.72931965890 0.000000000008 -1339.72931966 17 1.335106872560e+03 -4.894062914072e+03 1.353013985388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929923. 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= 12246 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= 7.91D-15 1.45D-09 XBig12= 2.30D+02 7.67D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.91D-15 1.45D-09 XBig12= 6.56D+01 1.36D+00. 66 vectors produced by pass 2 Test12= 7.91D-15 1.45D-09 XBig12= 4.48D-01 1.16D-01. 66 vectors produced by pass 3 Test12= 7.91D-15 1.45D-09 XBig12= 9.12D-04 4.21D-03. 44 vectors produced by pass 4 Test12= 7.91D-15 1.45D-09 XBig12= 1.59D-07 4.29D-05. 7 vectors produced by pass 5 Test12= 7.91D-15 1.45D-09 XBig12= 1.23D-11 3.03D-07. 2 vectors produced by pass 6 Test12= 7.91D-15 1.45D-09 XBig12= 1.97D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.022 5.103 119.080 3.972 1.682 78.501 256.528 17.368 231.177 10.837 6.251 129.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT857.400S Fri Oct 6 05:58:21 2017 -100.70757 -100.69925 -14.03492 -14.03458 -10.03170 -9.98882 -9.97698 -9.97291 -9.95655 -9.94401 -9.90902 -9.89741 -9.18661 -9.17797 -7.01257 -7.00351 -6.99915 -6.99760 -6.99018 -6.99008 -0.94661 -0.85277 -0.80308 -0.78454 -0.74325 -0.72142 -0.63893 -0.62917 -0.62569 -0.60067 -0.53262 -0.49696 -0.47391 -0.43294 -0.43105 -0.42152 -0.41587 -0.40624 -0.38714 -0.38212 -0.36630 -0.34478 -0.33354 -0.32773 -0.32058 -0.31124 -0.29263 -0.27632 -0.27352 -0.26566 -0.26513 -0.25346 -0.22389 -0.10084 -0.08194 -0.04160 -0.01657 0.04201 0.06646 0.09170 0.09340 0.10123 0.11859 0.11948 0.13588 0.14205 0.14632 0.15510 0.15962 0.16883 0.19063 0.19201 0.19788 0.21290 0.22679 0.23863 0.24312 0.24930 0.25857 0.28532 0.28819 0.30241 0.31383 0.32301 0.32585 0.33588 0.34575 0.36326 0.37441 0.38281 0.39713 0.40051 0.40350 0.43075 0.43499 0.45762 0.48714 0.51333 0.52691 0.53580 0.55788 0.56908 0.60180 0.61043 0.62443 0.64732 0.66872 0.67805 0.70441 0.71920 0.72855 0.73683 0.76676 0.76996 0.82362 0.85481 0.89674 0.92804 0.93888 0.94576 0.97377 1.00674 1.04724 1.06504 1.07156 1.13545 1.14518 1.15364 1.16740 1.17500 1.22288 1.25298 1.28969 1.33283 1.43818 1.48384 5.87242 5.89450 5.90266 5.90890 5.91281 5.92771 8.69085 8.81973 22.35283 22.41553 22.49509 22.54596 22.60183 22.61745 22.66187 22.68812 31.47294 31.52423 217.56749 217.72331 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 Cl N N C C C C C C C C H H H H H H H H H H -0.068469 0.004931 0.033395 0.087825 0.220683 0.276221 -0.683481 -0.703329 -0.692667 -0.294733 -0.280252 -0.382563 0.278441 0.266527 0.267811 0.214336 0.221879 0.255471 0.238168 0.212241 0.269712 0.257855 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl N N C C C C C C C C -0.068469 0.004931 0.033395 0.087825 0.220683 0.276221 -0.138513 0.000697 0.013212 -0.025021 -0.022397 -0.382563 0.00000 1.37946626e+00 -1.96234067e-01 8.67096222e-01 1.47022469e+02 5.10279729e+00 1.19080484e+02 3.97228642e+00 1.68174131e+00 7.85007501e+01 -3.8708 0.0010 0.0020 0.0027 8.1071 15.3705 34.4467 94.8962 116.2157 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 33.8360 94.8665 116.1950 148.6793 161.2116 175.4753 226.2737 268.3814 287.4950 293.4123 309.7566 341.6351 374.4006 406.4434 443.9737 502.9566 530.5892 655.1159 665.1248 687.3189 780.3152 784.4144 841.7682 859.4472 907.0518 930.0036 942.7545 960.5694 979.1522 1011.7178 1094.0121 1096.3012 1133.3071 1165.3643 1180.9107 1227.9525 1249.3692 1276.7509 1306.8040 1324.9200 1371.5200 1383.4315 1398.0829 1446.7550 1461.2433 1471.6067 1479.5364 1494.2549 1505.6183 1537.0436 2982.5942 2993.2039 3047.2518 3078.3637 3091.6241 3105.8140 3112.1411 3129.2772 3152.7860 3196.7995 7.0715 8.6004 4.1954 5.7434 4.4121 4.9027 1.1388 1.0463 2.5671 3.7869 3.1494 3.7425 5.3500 8.5562 3.3038 3.1817 4.0146 7.2356 6.9361 5.7204 6.0099 4.0037 2.3735 1.4858 1.6781 6.8466 1.7324 1.6450 1.4406 1.3146 2.0203 1.4939 2.3551 3.5710 1.9466 3.0078 6.0138 1.2729 2.1442 2.8740 1.1735 1.5955 1.4823 1.0921 1.0522 1.0496 1.0558 1.1145 4.8878 4.9465 1.0352 1.0358 1.0579 1.1002 1.0990 1.1001 1.1006 1.1095 1.0920 1.0959 0.0048 0.0456 0.0334 0.0748 0.0676 0.0889 0.0344 0.0444 0.1250 0.1921 0.1780 0.2574 0.4419 0.8328 0.3837 0.4742 0.6659 1.8296 1.8079 1.5922 2.1560 1.4514 0.9909 0.6466 0.8135 3.4889 0.9072 0.8943 0.8137 0.7928 1.4246 1.0579 1.7822 2.8574 1.5994 2.6721 5.5307 1.2226 2.1574 2.9724 1.3005 1.7991 1.7071 1.3468 1.3237 1.3393 1.3618 1.4661 6.5281 6.8853 5.4256 5.4674 5.7878 6.1429 6.1890 6.2522 6.2806 6.4015 6.3952 6.5987 2.1138 2.4552 0.6728 1.8118 3.4984 1.3903 0.0836 0.1471 0.3020 3.7892 1.4175 0.4956 4.6812 11.1657 1.5997 1.6684 4.1222 12.0217 6.1704 39.0184 20.4011 1.2125 34.8538 25.8989 35.0431 11.6284 4.4787 8.5852 0.0834 0.6167 7.7241 4.9375 3.2358 152.7771 1.8883 6.9059 9.2997 11.9345 4.1950 127.8964 21.2943 88.9164 11.5869 8.6170 7.4718 6.4250 16.0950 2.9535 102.1408 212.2134 25.0416 21.9978 18.0961 26.1142 24.1248 8.1119 10.8796 13.5606 10.9422 1.9347 17 17 7 7 6 6 6 6 6 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