Gaussian 09 GINC-KIMIK2063 CBGUSER 000051096 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 289.05659999999983 0 1 AuxInfo=1/0/N:17,14,15,11,12,16,9,10,19,18,13,1,2,8,4,6,7,5,3/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.2,15.2,17.2,19.1/rA:28ClClO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s7;;s4s9;s9;s9;s4s5s7;s11;s12;s8s10;s14s15;s3s6;s1s2s18;s11;s12;s14;s15;s16;s17;s5;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13419.inp" -scrdir="/scratch/" chk=000051096.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000051096 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 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 5 5 6 6 7 7 8 9 9 9 10 11 11 12 12 14 14 15 15 16 17 18 19 19 19 18 10 13 6 13 26 18 27 8 13 16 10 11 12 16 14 20 15 21 17 22 17 23 24 25 19 28 1.7704 1.7707 1.2302 1.3389 1.3414 1.3599 1.411 1.0111 1.3821 1.0141 1.3493 1.3475 1.3454 1.447 1.3949 1.3948 1.3679 1.395 1.0867 1.3948 1.0874 1.3948 1.086 1.3948 1.0861 1.0821 1.0862 1.51 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 6 6 13 5 5 18 8 7 10 10 11 4 4 9 9 9 14 9 9 15 4 4 5 11 11 17 12 12 17 8 8 10 14 14 15 3 3 6 1 1 1 2 2 18 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 13 13 26 26 18 27 27 13 16 11 12 12 9 16 16 14 20 20 15 21 21 5 7 7 17 22 22 17 23 23 10 24 24 15 25 25 6 19 19 2 18 28 18 28 28 114.401 118.9986 118.6544 119.7705 118.0817 116.4792 125.4363 117.8011 118.7763 120.001 119.998 120.0011 115.7748 122.3322 121.893 120.0008 122.3461 117.6375 119.9991 121.8123 118.1859 117.0335 126.0864 116.8801 119.991 120.0352 119.9731 120.0035 120.015 119.9815 120.6031 114.657 124.7258 120.0045 119.9935 120.0019 125.1148 122.6736 112.2091 111.1844 108.284 108.4994 107.9185 108.4793 112.505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 13 13 10 10 13 13 26 26 6 6 26 26 5 5 27 27 13 8 8 7 7 11 11 12 12 10 10 12 12 10 10 11 11 4 4 9 9 9 9 20 20 9 9 21 21 11 11 22 22 12 12 23 23 3 3 3 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 10 10 13 13 6 6 6 6 13 13 13 13 18 18 18 18 8 13 13 16 16 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 9 16 5 7 18 27 18 27 4 7 4 7 3 19 3 19 16 4 5 10 24 4 16 4 16 14 20 14 20 15 21 15 21 8 24 8 24 17 22 17 22 17 23 17 23 15 25 15 25 14 25 14 25 1 2 28 1 2 28 179.9045 0.0064 -179.9454 -0.003 -104.0091 76.5608 94.22 -85.2101 14.261 -165.6868 175.8251 -4.1227 0.001 179.4477 179.375 -1.1784 -0.0153 0.0076 179.9501 0.019 178.7187 -149.9093 29.9893 30.0869 -150.0144 179.99 1.4595 -0.0062 -178.5367 -179.9895 0.6175 0.0068 -179.3863 -0.0149 -178.5769 -179.9069 1.5311 0.0033 -179.6745 178.6019 -1.0759 -0.0044 -179.8935 179.4104 -0.4787 -0.0009 -179.9429 179.6771 -0.2649 0.0015 179.9435 179.8906 -0.1674 -60.1566 60.2958 179.9356 120.3811 -119.1665 0.4734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 9870 NPrTT= 49879 LenC2= 8391 LenP2D= 26680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00481 0.00817 0.01523 0.01569 0.01761 0.01947 0.02008 0.02154 0.02156 0.02156 0.02157 0.02158 0.02160 0.02167 0.02175 0.02276 0.02343 0.02435 0.02486 0.02714 0.03908 0.04570 0.07299 0.09859 0.14654 0.15470 0.15741 0.15990 0.16000 0.16002 0.16010 0.16046 0.16293 0.21998 0.22013 0.22179 0.22351 0.23000 0.23462 0.23661 0.24165 0.24204 0.24842 0.24953 0.25015 0.25207 0.25688 0.26188 0.27090 0.28285 0.32224 0.34491 0.35159 0.35248 0.35263 0.35274 0.35384 0.35864 0.39809 0.42225 0.42598 0.44564 0.45380 0.45989 0.46309 0.46537 0.46568 0.47168 0.48036 0.50217 0.51342 0.52864 0.54044 0.55369 0.56844 0.64018 0.92425 RFO step: Lambda=-9.25366957D-08. 1 2 3 0.00163964 0.00000233 0.00000000 0.00000228 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.49275 3.53715 2.36189 2.59094 2.57064 2.62880 2.63180 1.93263 2.64814 1.93401 2.58532 2.62379 2.58754 2.79910 2.68829 2.68829 2.69843 2.66433 2.06975 2.66206 2.06789 2.67373 2.06965 2.67520 2.06981 2.06207 2.07033 2.91093 2.07547 2.02082 2.11494 2.06592 2.04576 2.10487 2.02908 2.11387 2.03045 2.07732 2.12245 2.08269 2.07804 2.05464 2.07179 2.15672 2.10120 2.10368 2.07809 2.10117 2.06876 2.11320 2.07332 2.22403 1.98509 2.09751 2.09041 2.09525 2.09820 2.09047 2.09450 2.14100 1.99726 2.14484 2.09023 2.09546 2.09749 2.16338 2.17765 1.94197 1.93812 1.92723 1.85954 1.89938 1.84424 1.99404 -3.13324 0.00031 -3.13411 -0.03686 -1.35054 1.51161 1.42625 -1.99479 -0.20200 2.97806 -2.98281 0.19725 -0.14162 3.01964 -2.99010 0.17115 -0.00656 0.04073 3.13987 -0.02683 3.10131 -2.87761 0.27244 0.26688 -2.86625 -3.13621 0.02810 0.00249 -3.11638 3.13262 0.00274 -0.00615 -3.13602 0.03053 -3.09648 -3.11960 0.03658 0.00262 -3.13434 3.12182 -0.01514 0.00471 -3.13155 3.13428 -0.00198 -0.00411 3.13763 3.13284 -0.00861 0.00045 -3.14129 3.13670 -0.00504 -0.83631 1.29522 -2.93183 2.28543 -1.86623 0.18991 -0.00006 -0.00007 0.00002 0.00004 0.00004 0.00007 -0.00005 0.00000 0.00002 0.00000 -0.00003 -0.00004 0.00012 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00069 -0.00005 0.00001 0.00003 -0.00007 0.00012 -0.00005 -0.00004 0.00014 0.00002 -0.00012 -0.00010 0.00016 0.00004 0.00000 -0.00006 -0.00003 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00013 0.00002 0.00005 0.00024 0.00005 0.00028 -0.00017 -0.00013 0.00004 0.00010 -0.00005 0.00002 0.00000 -0.00002 -0.00007 -0.00003 0.00010 0.00001 0.00011 -0.00012 0.00002 0.00008 -0.00010 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00003 -0.00003 -0.00013 0.00016 -0.00003 0.00002 0.00001 -0.00010 0.00016 -0.00007 0.00011 0.00022 0.00026 -0.00001 0.00000 -0.00057 -0.00029 -0.00032 -0.00031 -0.00019 -0.00144 -0.00245 0.00036 -0.00066 0.00099 0.00089 -0.00074 -0.00084 -0.00011 0.00017 0.00098 0.00126 -0.00022 0.00048 0.00059 -0.00027 -0.00017 -0.00080 -0.00077 -0.00092 -0.00088 -0.00016 -0.00020 -0.00005 -0.00009 0.00016 0.00018 0.00004 0.00006 0.00056 0.00046 0.00053 0.00042 0.00001 -0.00001 0.00005 0.00004 0.00000 -0.00004 -0.00002 -0.00006 0.00003 0.00007 0.00005 0.00008 -0.00004 -0.00007 0.00000 -0.00003 0.00310 0.00336 0.00300 0.00281 0.00307 0.00271 -0.00010 0.00004 -0.00001 0.00006 0.00009 0.00001 -0.00014 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00011 0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00011 0.00001 -0.00001 -0.00012 -0.00001 0.00009 -0.00010 -0.00009 -0.00003 -0.00009 0.00009 -0.00006 0.00005 0.00001 0.00007 0.00000 -0.00007 -0.00001 -0.00008 0.00009 -0.00002 -0.00004 0.00005 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00001 -0.00009 0.00005 0.00003 0.00005 -0.00008 0.00001 -0.00007 0.00015 0.00018 -0.00003 0.00003 -0.00012 -0.00094 -0.00021 -0.00103 -0.00008 -0.00014 0.00004 -0.00002 -0.00055 -0.00042 0.00032 0.00046 0.00027 -0.00027 -0.00021 -0.00007 -0.00002 0.00002 -0.00001 0.00017 0.00014 0.00012 0.00002 -0.00002 -0.00012 -0.00003 -0.00018 0.00010 -0.00004 -0.00017 -0.00022 -0.00014 -0.00019 -0.00004 -0.00003 0.00006 0.00006 -0.00012 -0.00002 0.00003 0.00014 0.00002 -0.00003 0.00001 -0.00004 0.00006 0.00011 -0.00005 0.00000 0.00139 0.00142 0.00134 0.00125 0.00128 0.00120 -0.00078 -0.00002 0.00000 0.00008 0.00001 0.00013 -0.00019 -0.00004 0.00013 0.00003 -0.00014 -0.00007 0.00027 0.00008 0.00001 -0.00003 -0.00008 0.00003 0.00001 0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00024 0.00003 0.00003 0.00011 0.00004 0.00037 -0.00027 -0.00022 0.00001 0.00001 0.00004 -0.00004 0.00004 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00004 0.00001 0.00004 -0.00005 -0.00002 0.00000 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00003 -0.00007 -0.00009 0.00016 -0.00002 0.00002 0.00001 -0.00002 0.00017 -0.00016 0.00016 0.00025 0.00031 -0.00009 0.00001 -0.00064 -0.00013 -0.00014 -0.00034 -0.00016 -0.00156 -0.00339 0.00014 -0.00169 0.00091 0.00075 -0.00070 -0.00086 -0.00067 -0.00025 0.00130 0.00172 0.00005 0.00021 0.00038 -0.00034 -0.00020 -0.00077 -0.00077 -0.00075 -0.00075 -0.00005 -0.00018 -0.00007 -0.00021 0.00012 0.00000 0.00015 0.00002 0.00039 0.00024 0.00038 0.00023 -0.00003 -0.00003 0.00011 0.00010 -0.00013 -0.00006 0.00001 0.00007 0.00005 0.00004 0.00006 0.00005 0.00002 0.00004 -0.00004 -0.00003 0.00448 0.00478 0.00433 0.00406 0.00436 0.00391 3.49197 3.53714 2.36188 2.59103 2.57065 2.62893 2.63162 1.93259 2.64827 1.93405 2.58518 2.62371 2.58782 2.79919 2.68829 2.68826 2.69835 2.66436 2.06976 2.66210 2.06789 2.67375 2.06966 2.67521 2.06982 2.06207 2.07034 2.91117 2.07550 2.02085 2.11506 2.06595 2.04613 2.10460 2.02886 2.11388 2.03046 2.07736 2.12241 2.08273 2.07804 2.05464 2.07176 2.15675 2.10120 2.10372 2.07805 2.10117 2.06880 2.11315 2.07330 2.22403 1.98511 2.09752 2.09037 2.09528 2.09821 2.09044 2.09452 2.14094 1.99717 2.14500 2.09021 2.09548 2.09750 2.16336 2.17782 1.94181 1.93828 1.92747 1.85985 1.89929 1.84425 1.99340 -3.13338 0.00017 -3.13445 -0.03702 -1.35209 1.50822 1.42639 -1.99648 -0.20109 2.97881 -2.98352 0.19638 -0.14228 3.01939 -2.98880 0.17287 -0.00651 0.04094 3.14025 -0.02717 3.10111 -2.87839 0.27167 0.26613 -2.86699 -3.13626 0.02792 0.00242 -3.11659 3.13274 0.00274 -0.00600 -3.13600 0.03092 -3.09624 -3.11922 0.03681 0.00259 -3.13438 3.12193 -0.01504 0.00459 -3.13161 3.13429 -0.00191 -0.00406 3.13767 3.13290 -0.00856 0.00048 -3.14125 3.13666 -0.00507 -0.83183 1.30000 -2.92750 2.28948 -1.86188 0.19382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000020 0.008551 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.750788e-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 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 5 5 6 6 7 7 8 9 9 9 10 11 11 12 12 14 14 15 15 16 17 18 19 19 19 18 10 13 6 13 26 18 27 8 13 16 10 11 12 16 14 20 15 21 17 22 17 23 24 25 19 28 1.8483 1.8718 1.2499 1.3711 1.3603 1.3911 1.3927 1.0227 1.4013 1.0234 1.3681 1.3884 1.3693 1.4812 1.4226 1.4226 1.4279 1.4099 1.0953 1.4087 1.0943 1.4149 1.0952 1.4157 1.0953 1.0912 1.0956 1.5404 1.0983 -DE/DX = -0.0001|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 6 6 13 5 5 18 8 7 10 10 11 4 4 9 9 9 14 9 9 15 4 4 5 11 11 17 12 12 17 8 8 10 14 14 15 3 3 6 1 1 1 2 2 18 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 13 13 26 26 18 27 27 13 16 11 12 12 9 16 16 14 20 20 15 21 21 5 7 7 17 22 22 17 23 23 10 24 24 15 25 25 6 19 19 2 18 28 18 28 28 115.7844 121.1772 118.3684 117.2136 120.6004 116.2577 121.1159 116.3361 119.0219 121.6075 119.3294 119.0629 117.7225 118.705 123.5708 120.3897 120.5322 119.0655 120.3879 118.5311 121.0775 118.7927 127.4275 113.737 120.1787 119.7717 120.049 120.2183 119.7753 120.0057 122.6705 114.4344 122.8903 119.7614 120.0611 120.1776 123.9525 124.7702 111.2669 111.0461 110.4219 106.5439 108.8262 105.6674 114.2501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 13 13 10 10 13 13 26 26 6 6 26 26 5 5 27 27 13 8 8 7 7 11 11 12 12 10 10 12 12 10 10 11 11 4 4 9 9 9 9 20 20 9 9 21 21 11 11 22 22 12 12 23 23 3 3 3 6 6 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 10 10 13 13 6 6 6 6 13 13 13 13 18 18 18 18 8 13 13 16 16 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 9 16 5 7 18 27 18 27 4 7 4 7 3 19 3 19 16 4 5 10 24 4 16 4 16 14 20 14 20 15 21 15 21 8 24 8 24 17 22 17 22 17 23 17 23 15 25 15 25 14 25 14 25 1 2 28 1 2 -179.5217 0.0178 -179.5713 -2.1121 -77.38 86.609 81.7179 -114.2931 -11.5736 170.6305 -170.9025 11.3015 -8.1141 173.0125 -171.3202 9.8064 -0.3757 2.3337 179.9013 -1.5373 177.692 -164.8749 15.6099 15.2913 -164.224 -179.6917 1.6103 0.1426 -178.5555 179.4857 0.1572 -0.3524 -179.6809 1.7494 -177.415 -178.7399 2.0958 0.1501 -179.5847 178.8671 -0.8677 0.2699 -179.4246 179.5811 -0.1134 -0.2356 179.7727 179.4984 -0.4933 0.0259 -179.9824 179.7197 -0.2886 -47.9169 74.2105 -167.9815 130.9454 -106.9272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 289.05659999999983 AuxInfo=1/0/N:17,14,15,11,12,16,9,10,19,18,13,1,2,8,4,6,7,5,3/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.2,15.2,17.2,19.1/rA:28ClClO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s7;;s4s9;s9;s9;s4s5s7;s11;s12;s8s10;s14s15;s3s6;s1s2s18;s11;s12;s14;s15;s16;s17;s5;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.921537 0.000000 3.101033 3.094265 0.000000 5.980197 4.681738 3.767338 0.000000 4.776299 4.753069 2.736751 2.347481 0.000000 3.651857 3.635822 2.319430 2.696225 1.359904 0.000000 7.089546 6.593494 4.638782 2.396742 2.350744 3.579037 0.000000 8.216190 7.350872 5.669239 2.769066 3.584645 4.686298 1.349273 0.000000 7.732891 5.679694 5.658016 2.360319 4.707785 4.878406 4.138018 3.692284 0.000000 7.272577 5.704273 4.963455 1.338884 3.544218 4.028032 2.691345 2.356960 1.446956 0.000000 9.037526 6.925128 7.044573 3.587157 5.898294 6.119842 4.997313 4.255853 1.394889 2.461259 0.000000 7.105374 4.711733 5.236554 2.797536 4.970083 4.832748 4.970549 4.780115 1.394771 2.461120 2.415929 0.000000 5.919529 5.269003 3.585651 1.341373 1.410994 2.387609 1.347519 2.309188 3.568608 2.252948 4.672520 4.114609 0.000000 9.707987 7.321006 7.915070 4.735029 7.067990 7.117839 6.356757 5.640067 2.416104 3.739863 1.394976 2.789802 5.926765 0.000000 7.940553 5.276251 6.359390 4.168638 6.313972 6.046872 6.335581 6.045314 2.415861 3.739605 2.789638 1.394837 5.497478 2.415954 0.000000 8.289776 6.962532 5.797819 2.371271 4.036254 4.856678 2.319147 1.345413 2.460980 1.367933 2.932297 3.668531 2.625462 4.306248 4.837576 0.000000 9.215749 6.598178 7.619306 4.967302 7.245179 7.086443 6.927476 6.405140 2.789673 4.236628 2.415950 2.415930 6.270549 1.394850 1.394790 5.093593 0.000000 2.663083 2.657207 1.230220 3.403599 2.351399 1.382111 4.527916 5.588765 5.360845 4.707785 6.702897 4.979612 3.316483 7.561591 6.086333 5.655015 7.296076 0.000000 1.770421 1.770681 2.408188 4.390801 3.670462 2.401700 5.851403 6.846206 6.012258 5.642837 7.292764 5.400937 4.568655 7.952645 6.263267 6.751295 7.500962 1.510030 0.000000 9.676379 7.765408 7.612754 3.950252 6.122062 6.512098 4.869163 3.938340 2.179118 2.720639 1.086671 3.415788 4.812739 2.129124 3.875466 2.702732 3.384119 7.256604 7.950083 0.000000 6.144696 3.762595 4.247504 2.556470 4.399331 4.141686 4.809666 4.887630 2.174150 2.711494 3.413253 1.087430 3.783749 3.876807 2.135635 3.990924 3.388792 4.067584 4.494942 4.336886 0.000000 10.745154 8.367049 8.975962 5.683953 7.999260 8.092267 7.122860 6.286436 3.400478 4.613606 2.154520 3.875806 6.813014 1.086014 3.399902 4.974233 2.153746 8.601022 8.982856 2.442808 4.962780 0.000000 7.747615 4.921870 6.409454 4.831907 6.786766 6.359192 7.089232 6.923340 3.400221 4.613241 3.875763 2.154274 6.140305 3.400079 1.086126 5.777105 2.153876 6.179979 6.165806 4.961525 2.451855 4.296606 0.000000 9.325431 7.848236 6.803094 3.372685 5.115866 5.926247 3.267463 2.048398 2.769829 2.174570 2.750602 4.065031 3.705721 4.039067 5.027079 1.082137 5.016597 6.696147 7.757125 2.257500 4.588082 4.522963 6.030906 0.000000 9.945826 7.220304 8.508921 6.026652 8.277010 8.044239 8.013599 7.476783 3.875843 5.322799 3.400249 3.400238 7.340255 2.154094 2.154130 6.156236 1.086171 8.183905 8.264495 4.274602 4.280718 2.480397 2.480668 6.015789 0.000000 5.057237 5.521327 3.197892 3.264009 1.011124 2.047055 2.544121 3.887514 5.608970 4.351979 6.742962 5.952522 2.104770 7.965445 7.308278 4.611910 8.210828 2.942840 4.250149 6.864101 5.391774 8.863131 7.792426 5.662958 9.253381 0.000000 3.893048 3.885865 3.244763 3.005817 2.026709 1.014108 3.980271 5.009735 5.005629 4.255988 6.127639 5.016627 2.838444 7.081701 6.145499 5.113700 7.089301 2.136339 2.604489 6.480433 4.459545 8.003566 6.486597 6.152189 8.017149 2.598578 0.000000 2.357438 2.357398 3.302331 4.454496 3.825550 2.465680 5.953177 6.920155 6.008255 5.677468 7.184555 5.496904 4.673294 7.826446 6.312659 6.796538 7.440911 2.176884 1.093152 7.791406 4.739362 8.803883 6.284364 7.791518 8.189761 4.403561 2.215931 0.000000 0.4570383 0.1824914 0.1350144 -14.05954 -14.04586 -14.03161 -10.03502 -10.02842 -10.02576 -9.97901 -9.95196 -9.93018 -9.92357 -9.92084 -9.91996 -9.91779 -9.91727 -9.20389 -9.20384 -7.03012 -7.03004 -7.01573 -7.01569 -7.01481 -7.01477 -1.01695 -0.99638 -0.95838 -0.89371 -0.86620 -0.82867 -0.80350 -0.77781 -0.76652 -0.72017 -0.69961 -0.66674 -0.65020 -0.62681 -0.58578 -0.57257 -0.57083 -0.54638 -0.52831 -0.51031 -0.50063 -0.48800 -0.45502 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0.90758 0.91033 0.92756 0.93365 0.95361 0.96058 0.97423 0.98164 0.98698 1.02819 1.04712 1.10096 1.11400 1.13791 1.16175 1.17295 1.20595 1.25049 1.28471 1.31314 1.37361 1.41529 1.42813 1.48059 1.52510 1.66468 5.86221 5.87038 5.87997 5.88292 5.88511 5.89295 8.60484 8.70270 22.26782 22.36942 22.41935 22.47395 22.53054 22.54461 22.57378 22.62472 22.67561 22.70794 22.78936 31.37220 31.42520 31.48098 31.51996 31.54358 41.52516 217.48620 217.58767 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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|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|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 -100.72341 -100.72333 -18.76487 -14.09162 -14.07750 -14.05954 -14.04586 -14.03161 -10.03502 -10.02842 -10.02576 -9.97901 -9.95196 -9.93018 -9.92357 -9.92084 -9.91996 -9.91779 -9.91727 -9.20389 -9.20384 -7.03012 -7.03004 -7.01573 -7.01569 -7.01481 -7.01477 -1.01695 -0.99638 -0.95838 -0.89371 -0.86620 -0.82867 -0.80350 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22401 0.97427 1.01154 1.09131 0.90956 1.78175 1.80289 1.80335 0.22892 0.22705 0.22696 0.65800 0.92796 0.93496 0.46574 0.94064 0.93367 0.74385 1.22401 0.97426 1.01155 1.09164 0.90824 1.79811 1.79014 1.79972 0.22739 0.22830 0.22725 0.86778 0.76392 0.88887 0.81887 0.66931 0.85278 1.13251 0.85915 0.98064 0.83598 1.08264 1.25383 1.05052 0.36474 0.39968 0.19817 1.15968 0.83027 0.88829 0.72605 0.97454 1.11434 0.87352 -0.01553 0.21468 0.27537 1.15904 0.83129 0.81942 0.70730 0.96652 0.92793 1.23013 0.15886 0.07651 0.42116 1.15909 0.83120 0.82834 0.68347 1.16246 0.96063 0.99746 0.39010 0.15740 0.17914 1.15988 0.83009 0.90343 0.76659 0.93149 1.08141 0.87064 0.05179 0.20948 0.26733 1.16004 0.82996 0.91783 0.78865 0.88203 1.16707 0.78545 -0.03302 0.26197 0.26086 1.17427 0.81378 0.75886 0.40188 0.92021 0.91821 0.81253 -0.17009 -0.12676 0.14461 1.17431 0.81380 0.78026 0.31737 0.89566 0.97269 0.75406 -0.09493 0.01110 0.21481 1.17434 0.81397 0.75307 0.54301 0.90814 0.94141 0.78669 0.07623 0.17187 0.22094 1.17436 0.81396 0.75594 0.54755 0.94395 0.91238 0.77256 0.18837 0.04457 0.21190 1.17435 0.81423 0.79095 0.22653 0.86433 0.90022 0.80271 0.00500 0.24192 0.19321 1.17437 0.81410 0.75594 0.51084 0.93036 0.91627 0.78047 0.16854 -0.03293 0.22176 1.17438 0.81409 0.75635 0.51518 0.90947 0.94018 0.77627 0.00025 0.12985 0.21728 1.17424 0.81403 0.76597 0.46895 0.96286 0.89110 0.80514 0.17365 0.14717 0.21006 1.17440 0.81411 0.75926 0.51356 0.91639 0.93628 0.76615 0.05231 0.10587 0.19340 1.17447 0.81418 0.79483 0.12425 0.78611 0.86029 0.86862 0.12360 0.04427 0.01930 1.17435 0.81390 0.71909 0.93812 0.78844 0.85596 0.96975 0.11550 0.14492 0.29126 0.52029 0.23607 0.51417 0.20813 0.51989 0.24177 0.51943 0.23916 0.51635 0.20898 0.51967 0.23975 0.48986 0.16758 0.49433 0.18275 0.51259 0.16290 -2.6871 2.1010 4.7807 5.8728 -114.1793 -133.0491 -122.7412 -10.9757 12.1763 -3.4678 9.1439 -9.7259 0.5820 -10.9757 12.1763 -3.4678 -266.7824 -1.8009 6.9959 -61.7316 -51.0618 52.6410 -47.2084 -36.2022 -0.3972 0.1992 -6588.7731 -3132.9572 -278.8976 -498.4182 -17.2327 -533.8869 -55.9365 9.2824 3.2710 -1524.9376 -1219.9171 -528.1685 6.6327 -1.3590 -90.7741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.05659999999983 AuxInfo=1/0/N:17,14,15,11,12,16,9,10,19,18,13,1,2,8,4,6,7,5,3/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.2,15.2,17.2,19.1/rA:28ClClO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s7;;s4s9;s9;s9;s4s5s7;s11;s12;s8s10;s14s15;s3s6;s1s2s18;s11;s12;s14;s15;s16;s17;s5;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.066678 0.000000 3.173255 3.371422 0.000000 5.999390 4.367551 3.621710 0.000000 5.070463 4.768853 2.816528 2.369602 0.000000 3.863396 3.637053 2.341428 2.778437 1.391100 0.000000 7.117732 6.358996 4.268888 2.464559 2.328977 3.627017 0.000000 8.151312 7.005831 5.207100 2.826280 3.576021 4.757521 1.368090 0.000000 7.654525 5.223695 5.502186 2.441988 4.811490 5.051297 4.285103 3.822721 0.000000 7.199240 5.270620 4.691187 1.371067 3.595973 4.144862 2.803995 2.454553 1.481222 0.000000 9.056227 6.532578 6.858302 3.739762 6.079070 6.431124 5.181792 4.395560 1.422581 2.535047 0.000000 6.894287 4.159782 5.245021 2.834835 5.035351 4.876122 5.126415 4.951312 1.422581 2.506402 2.452267 0.000000 5.984457 5.041875 3.357506 1.360323 1.392691 2.425005 1.388448 2.341975 3.669309 2.313631 4.838643 4.187460 0.000000 9.701858 6.927797 7.794435 4.889858 7.256474 7.429376 6.553342 5.801973 2.457813 3.823525 1.409903 2.827001 6.096901 0.000000 7.725057 4.759488 6.421098 4.238292 6.408172 6.134617 6.508522 6.231560 2.456750 3.803458 2.826373 1.408701 5.594001 2.448363 0.000000 8.174112 6.536156 5.362087 2.408221 4.039639 4.946129 2.358853 1.369267 2.563632 1.427946 3.034052 3.821084 2.648776 4.437208 5.006167 0.000000 9.111568 6.166046 7.609881 5.094008 7.401766 7.307798 7.125292 6.593671 2.840818 4.321832 2.448533 2.448654 6.416853 1.414878 1.415657 5.259309 0.000000 2.788520 2.781591 1.249856 3.328056 2.425606 1.401334 4.364722 5.384768 5.318811 4.585335 6.732727 4.925655 3.198383 7.621580 6.085878 5.457681 7.348849 0.000000 1.848284 1.871781 2.476061 4.326472 3.745093 2.429501 5.776105 6.733763 5.959370 5.543825 7.369720 5.219169 4.502388 8.039760 6.131600 6.625246 7.505865 1.540397 0.000000 9.759684 7.409027 7.338963 4.105176 6.311842 6.875725 5.030810 4.025345 2.192362 2.773775 1.095267 3.451198 4.980828 2.165139 3.921399 2.731905 3.434183 7.284460 8.080237 0.000000 5.810982 3.122210 4.338410 2.466950 4.351548 3.976758 4.890630 5.005733 2.169853 2.691102 3.436767 1.094280 3.752149 3.921126 2.184797 4.094074 3.447121 3.921958 4.127723 4.348256 0.000000 10.792913 8.011915 8.828787 5.860463 8.216445 8.464360 7.327083 6.441662 3.448132 4.705182 2.172737 3.922190 7.004415 1.095211 3.441891 5.094275 2.180196 8.688560 9.133536 2.485867 5.016306 0.000000 7.435855 4.378986 6.576130 4.878342 6.852098 6.362794 7.256655 7.118897 3.447283 4.676885 3.921657 2.171767 6.215971 3.441564 1.095298 5.957614 2.180504 6.172930 5.950125 5.016691 2.517527 4.348193 0.000000 9.153516 7.370712 6.318471 3.415336 5.127206 6.024618 3.311380 2.074059 2.857569 2.218564 2.799619 4.236995 3.737880 4.140931 5.218243 1.091200 5.184481 6.478999 7.611825 2.170141 4.731243 4.596931 6.247326 0.000000 9.836645 6.817366 8.536886 6.162163 8.444255 8.275283 8.220745 7.675754 3.936387 5.417379 3.440613 3.441237 7.495261 2.180623 2.182574 6.332641 1.095571 8.260714 8.287872 4.335647 4.354892 2.512105 2.514129 6.196940 0.000000 5.361510 5.549079 3.105830 3.273793 1.022704 2.081593 2.455291 3.815849 5.692012 4.380394 6.904796 6.003643 2.070799 8.137768 7.388877 4.565762 8.352699 2.943127 4.318199 7.036277 5.336004 9.065994 7.846489 5.618873 9.407281 0.000000 4.122834 3.668175 3.247511 3.063962 2.059683 1.023435 4.197288 5.260756 5.154188 4.408249 6.507421 4.869500 2.951491 7.418677 6.036038 5.334363 7.221663 2.119772 2.558201 7.004515 3.977130 8.452002 6.200832 6.396171 8.145313 2.785641 0.000000 2.403841 2.412495 3.373578 4.594280 3.917626 2.527568 6.083463 7.084581 6.247777 5.858705 7.639978 5.490967 4.774012 8.284184 6.360222 6.981996 7.728737 2.229076 1.098291 8.352857 4.421680 9.370828 6.148873 7.991862 8.487732 4.513083 2.224605 0.000000 0.4294564 0.1911190 0.1372873 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9870 NPrTT= 49879 LenC2= 8390 LenP2D= 26641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.41D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 213 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1692.15099774071 -1691.60689090716 0.544106833541 -1692.31524989873 -0.708358991567 -1692.38760311462 -0.072353215894 -1692.40765733040 -0.020054215777 -1692.41732355664 -0.009666226234 -1692.41876208455 -0.001438527919 -1692.41894608562 -0.000184001064 -1692.41897406823 -0.000027982615 -1692.41898036808 -0.000006299842 -1692.41919210549 -0.000211737411 -1692.41918982641 0.000002279075 -1692.41919285764 -0.000003031234 -1692.41919279238 0.000000065262 -1692.41919290320 -0.000000110815 -1692.41919291387 -0.000000010674 -1692.41919291428 -0.000000000407 -1692.41919291430 -0.000000000021 -1692.41919291426 0.000000000043 -1692.41919291 19 1.687762925782e+03 -7.151751135807e+03 2.189379711177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 402653184 MDV= 84948763 LenX= 84948763 LenY= 84898146 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05717953e+00 8.26602034e-01 1.88088840e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.040558692 0.002605267 0.000010406 -0.020292727 0.032960479 -0.012354583 0.001768829 -0.010265329 -0.029438223 0.016572348 0.011272107 0.003382730 -0.032386545 -0.019490277 -0.000347473 0.010884949 0.000236983 -0.000722229 0.011325880 -0.030271614 -0.000490434 -0.002288794 -0.025669959 -0.003378093 -0.001829975 -0.003326440 -0.000880972 -0.003726108 0.040658237 0.004336690 -0.016404400 -0.001534733 0.004389663 0.010541620 0.014925942 -0.005395456 0.035390396 0.011356925 0.001486435 -0.009869967 -0.001564110 0.003770810 0.005155201 0.007395666 -0.003153475 -0.017515090 -0.031455782 -0.005542866 -0.008220289 0.011488020 0.000473283 -0.004373923 0.005474284 0.017667269 -0.011319032 -0.015361099 0.017812128 0.000792373 -0.006893109 0.001397648 0.005182292 -0.005323553 0.000086547 -0.005888033 -0.000399195 0.002313861 0.002637401 0.005088742 -0.002243575 -0.005788017 0.001117753 -0.001129312 -0.003776555 0.005421847 0.000073125 0.002561468 -0.010317142 -0.003551312 0.000351085 0.009889943 0.007296232 -0.000043079 0.001980143 0.004131175 0.040658237 0.013377821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1692.44603723188 -1692.44612337090 -0.000086139015 -1692.44612353744 -0.000000166537 -1692.44627840210 -0.000154864662 -1692.44627395375 0.000004448348 -1692.44627905132 -0.000005097572 -1692.44627902250 0.000000028821 -1692.44627912870 -0.000000106198 -1692.44627913049 -0.000000001791 -1692.44627913096 -0.000000000472 -1692.44627913093 0.000000000027 -1692.44627913095 -0.000000000016 -1692.44627913 12 1.686346227248e+03 -7.120800255616e+03 2.174770669392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 402653184 MDV= 84948763 LenX= 84948763 LenY= 84898146 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O O O O O O O O O O O O O O O O O O O O O V V V 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0.15044 0.03064 -0.04144 -0.06798 -0.01261 -0.03626 -0.12405 -0.01338 -0.00067 -0.16969 0.01178 -0.00036 0.01071 0.00515 0.00152 -0.00378 -0.06121 -0.03709 0.03004 0.01013 -0.01096 0.02289 -0.01231 0.00195 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 O 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74387 1.22398 0.97461 1.01154 1.09473 0.91499 1.78471 1.80235 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0.72956 0.18721 0.03140 0.21896 1.17441 0.81423 0.79248 0.23944 0.85898 0.88801 0.79251 0.00869 0.21159 0.18403 1.17441 0.81413 0.75546 0.52660 0.94321 0.91082 0.75239 0.15425 -0.03902 0.24171 1.17441 0.81412 0.75539 0.53143 0.91655 0.94055 0.74854 -0.02294 0.12520 0.24402 1.17433 0.81410 0.76449 0.49212 0.93618 0.86817 0.80784 0.16134 0.13721 0.22549 1.17444 0.81414 0.75936 0.53173 0.92294 0.93412 0.73607 0.02414 0.09427 0.23623 1.17455 0.81421 0.79639 0.16819 0.77305 0.85514 0.85164 0.13176 0.03123 0.01284 1.17459 0.81389 0.72236 0.94698 0.74215 0.82983 0.93514 0.12341 0.14510 0.26544 0.51657 0.25555 0.50973 0.21183 0.51524 0.25118 0.51509 0.24982 0.51358 0.23439 0.51506 0.24919 0.48222 0.16307 0.49042 0.17775 0.50851 0.17059 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O N N N N N C C C C C C C C C C C H H H H H H H H H 0.074906 0.052392 -0.171115 -0.088330 -0.315556 -0.350730 -0.098730 -0.036628 0.335893 0.177736 -0.355984 -0.351847 0.035620 -0.233961 -0.227267 -0.381256 -0.227447 0.390994 -0.698886 0.227877 0.278444 0.233571 0.235084 0.252033 0.235745 0.354709 0.331825 0.320905 0.00000 -7.18813703e-01 1.20147977e+00 1.71216727e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8270 3.0539 4.3519 5.6217 -106.4331 -133.6156 -126.3883 -7.8030 15.0316 -0.3948 15.7125 -11.4699 -4.2426 -7.8030 15.0316 -0.3948 -227.6484 6.4729 26.5037 -58.3326 -35.5985 42.8799 -35.4955 -33.1083 13.3912 1.5731 -6098.1148 -3240.0496 -305.7542 -360.1811 250.3366 -443.5169 44.6084 169.4539 71.8882 -1479.4044 -1182.6479 -566.0929 34.6837 53.1239 -43.7503 0 -1692.4462791 6.951E-9 4.001E-5 11.6818905,-8.5276113,-3.1542792,-5.8013553,11.175591,-0.293542 C01 [X(C11H9Cl2N5O1)] -0.7188137 1.2014798 1.7121673 @ -0.000054274 -0.000019651 0.000027118 0.000040167 -0.000052698 0.000021389 0.000002540 -0.000020865 -0.000017736 0.000025157 0.000038096 0.000010441 -0.000091010 -0.000077568 -0.000054041 0.000091877 0.000065725 0.000050647 -0.000011449 0.000036719 -0.000014016 0.000101141 -0.000101078 0.000022661 -0.000003113 0.000040211 -0.000005209 -0.000021332 -0.000043984 0.000008451 -0.000009099 -0.000009179 0.000005087 0.000010667 -0.000022097 -0.000016067 0.000039349 -0.000054795 0.000031942 -0.000004508 0.000006239 -0.000001111 -0.000011538 0.000015309 0.000005887 -0.000076532 0.000119937 -0.000011721 0.000001037 0.000006187 -0.000001707 -0.000038901 -0.000041068 -0.000023714 0.000044327 0.000153944 -0.000054822 0.000002311 -0.000007334 -0.000003191 0.000004608 0.000002650 0.000004314 -0.000004085 -0.000003349 0.000000102 0.000006037 0.000002178 -0.000003789 -0.000002446 -0.000009050 -0.000002485 -0.000001160 0.000004235 -0.000001852 0.000008609 0.000004373 0.000005296 -0.000040203 -0.000000866 0.000003194 -0.000008179 -0.000032220 0.000014929 289.05659999999983 AuxInfo=1/0/N:17,14,15,11,12,16,9,10,19,18,13,1,2,8,4,6,7,5,3/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.2,15.2,17.2,19.1/rA:28ClClO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s7;;s4s9;s9;s9;s4s5s7;s11;s12;s8s10;s14s15;s3s6;s1s2s18;s11;s12;s14;s15;s16;s17;s5;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000051096 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H9Cl2N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.05659999999983 0 1 AuxInfo=1/0/N:17,14,15,11,12,16,9,10,19,18,13,1,2,8,4,6,7,5,3/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.2,15.2,17.2,19.1/rA:28ClClO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s7;;s4s9;s9;s9;s4s5s7;s11;s12;s8s10;s14s15;s3s6;s1s2s18;s11;s12;s14;s15;s16;s17;s5;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16565.inp" -scrdir="/scratch/" chk=000051096-Freq.chk nprocshared=4 mem=3GB #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 000051096 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 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000361 0.000078 0.064861 0.019310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.119850e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.2370067538 224 516 224 76 76 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 28 28 28 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 0 0 0 0 0 0 289.05659999999983 AuxInfo=1/0/N:17,14,15,11,12,16,9,10,19,18,13,1,2,8,4,6,7,5,3/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.2,15.2,17.2,19.1/rA:28ClClO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s7;;s4s9;s9;s9;s4s5s7;s11;s12;s8s10;s14s15;s3s6;s1s2s18;s11;s12;s14;s15;s16;s17;s5;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.066679 0.000000 3.173255 3.371423 0.000000 5.999391 4.367552 3.621710 0.000000 5.070463 4.768854 2.816527 2.369603 0.000000 3.863396 3.637054 2.341428 2.778437 1.391100 0.000000 7.117732 6.358996 4.268888 2.464559 2.328978 3.627017 0.000000 8.151312 7.005831 5.207100 2.826280 3.576021 4.757521 1.368090 0.000000 7.654525 5.223695 5.502186 2.441988 4.811490 5.051297 4.285103 3.822721 0.000000 7.199240 5.270620 4.691187 1.371067 3.595974 4.144862 2.803995 2.454553 1.481221 0.000000 9.056228 6.532579 6.858303 3.739762 6.079071 6.431125 5.181792 4.395560 1.422581 2.535047 0.000000 6.894287 4.159782 5.245021 2.834836 5.035352 4.876123 5.126415 4.951313 1.422581 2.506401 2.452267 0.000000 5.984457 5.041875 3.357506 1.360323 1.392690 2.425005 1.388448 2.341975 3.669310 2.313631 4.838643 4.187460 0.000000 9.701859 6.927797 7.794435 4.889858 7.256474 7.429376 6.553342 5.801973 2.457813 3.823524 1.409902 2.827001 6.096902 0.000000 7.725058 4.759488 6.421099 4.238293 6.408172 6.134617 6.508523 6.231560 2.456750 3.803458 2.826374 1.408702 5.594002 2.448363 0.000000 8.174112 6.536157 5.362088 2.408221 4.039640 4.946129 2.358853 1.369268 2.563632 1.427946 3.034052 3.821085 2.648777 4.437208 5.006168 0.000000 9.111568 6.166045 7.609881 5.094008 7.401765 7.307797 7.125292 6.593671 2.840818 4.321832 2.448533 2.448653 6.416853 1.414879 1.415656 5.259309 0.000000 2.788520 2.781591 1.249856 3.328057 2.425606 1.401334 4.364722 5.384768 5.318810 4.585335 6.732727 4.925656 3.198383 7.621580 6.085878 5.457682 7.348849 0.000000 1.848284 1.871781 2.476061 4.326473 3.745093 2.429501 5.776106 6.733763 5.959371 5.543825 7.369721 5.219169 4.502388 8.039760 6.131601 6.625246 7.505865 1.540397 0.000000 9.759684 7.409027 7.338963 4.105175 6.311842 6.875725 5.030809 4.025345 2.192362 2.773775 1.095267 3.451198 4.980828 2.165140 3.921399 2.731904 3.434183 7.284460 8.080237 0.000000 5.810982 3.122209 4.338410 2.466951 4.351549 3.976759 4.890631 5.005733 2.169853 2.691103 3.436768 1.094281 3.752150 3.921127 2.184798 4.094075 3.447121 3.921958 4.127723 4.348256 0.000000 10.792914 8.011916 8.828788 5.860463 8.216446 8.464361 7.327083 6.441663 3.448133 4.705182 2.172737 3.922191 7.004416 1.095212 3.441891 5.094275 2.180197 8.688561 9.133536 2.485868 5.016307 0.000000 7.435856 4.378986 6.576130 4.878342 6.852099 6.362794 7.256655 7.118897 3.447282 4.676884 3.921657 2.171766 6.215971 3.441564 1.095298 5.957614 2.180503 6.172930 5.950126 5.016690 2.517526 4.348192 0.000000 9.153516 7.370712 6.318471 3.415335 5.127206 6.024618 3.311381 2.074060 2.857569 2.218564 2.799618 4.236995 3.737880 4.140930 5.218242 1.091200 5.184480 6.478999 7.611826 2.170140 4.731243 4.596931 6.247325 0.000000 9.836646 6.817367 8.536886 6.162163 8.444255 8.275283 8.220746 7.675754 3.936387 5.417378 3.440613 3.441237 7.495261 2.180623 2.182574 6.332641 1.095571 8.260715 8.287872 4.335648 4.354893 2.512105 2.514129 6.196940 0.000000 5.361510 5.549080 3.105830 3.273793 1.022704 2.081593 2.455291 3.815849 5.692013 4.380395 6.904797 6.003643 2.070799 8.137768 7.388878 4.565763 8.352699 2.943127 4.318199 7.036277 5.336005 9.065995 7.846489 5.618873 9.407282 0.000000 4.122834 3.668176 3.247512 3.063963 2.059683 1.023435 4.197288 5.260756 5.154188 4.408249 6.507421 4.869500 2.951490 7.418677 6.036039 5.334363 7.221663 2.119772 2.558201 7.004515 3.977131 8.452002 6.200832 6.396172 8.145314 2.785641 0.000000 2.403842 2.412496 3.373578 4.594281 3.917625 2.527568 6.083463 7.084581 6.247777 5.858705 7.639978 5.490967 4.774012 8.284184 6.360223 6.981996 7.728736 2.229077 1.098291 8.352857 4.421680 9.370828 6.148873 7.991862 8.487733 4.513083 2.224605 0.000000 C11H9Cl2N5O 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 0 0 0 0 0 0 289.05659999999983 AuxInfo=1/0/N:17,14,15,11,12,16,9,10,19,18,13,1,2,8,4,6,7,5,3/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.2,15.2,17.2,19.1/rA:28ClClO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s7;;s4s9;s9;s9;s4s5s7;s11;s12;s8s10;s14s15;s3s6;s1s2s18;s11;s12;s14;s15;s16;s17;s5;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4294563 0.1911190 0.1372873 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= 9870 NPrTT= 49879 LenC2= 8390 LenP2D= 26641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.41D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 213 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1692.19144476477 -1691.50050572772 0.690939037053 -1692.09446501283 -0.593959285114 -1692.42551384436 -0.331048831522 -1692.42304130934 0.002472535020 -1692.43628103322 -0.013239723883 -1692.44591353832 -0.009632505099 -1692.44622295401 -0.000309415690 -1692.44624535016 -0.000022396153 -1692.44624866991 -0.000003319752 -1692.44631698207 -0.000068312158 -1692.44631639019 0.000000591882 -1692.44631714063 -0.000000750445 -1692.44631743434 -0.000000293707 -1692.44631749457 -0.000000060227 -1692.44631749618 -0.000000001614 -1692.44631749631 -0.000000000125 -1692.44631749630 0.000000000008 -1692.44631749635 -0.000000000047 -1692.44631750 19 1.686346140064e+03 -7.120799876767e+03 2.174770412453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 402653184 MDV= 84948399 LenX= 84948399 LenY= 84897782 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236384. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.29D-14 1.15D-09 XBig12= 5.69D+02 1.43D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.29D-14 1.15D-09 XBig12= 1.90D+02 2.10D+00. 84 vectors produced by pass 2 Test12= 1.29D-14 1.15D-09 XBig12= 7.84D-01 1.06D-01. 84 vectors produced by pass 3 Test12= 1.29D-14 1.15D-09 XBig12= 1.42D-03 3.52D-03. 77 vectors produced by pass 4 Test12= 1.29D-14 1.15D-09 XBig12= 3.47D-07 6.24D-05. 21 vectors produced by pass 5 Test12= 1.29D-14 1.15D-09 XBig12= 5.08D-11 5.33D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.15D-09 XBig12= 4.81D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.909 -28.793 219.584 -9.247 -4.886 91.867 433.852 -68.582 464.094 -30.081 -16.724 182.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1824.100S 2017-05-16T06:41:25.000+02:00 -100.72952 -100.72802 -18.77668 -14.09892 -14.08383 -14.05977 -14.04739 -14.03408 -10.04857 -10.04594 -10.02788 -9.98930 -9.95570 -9.94026 -9.93055 -9.92830 -9.92653 -9.92438 -9.92230 -9.20796 -9.20657 -7.03446 -7.03323 -7.02014 -7.01920 -7.01864 -7.01762 -1.00855 -0.97856 -0.94759 -0.87906 -0.84424 -0.82079 -0.79586 -0.76892 -0.75579 -0.71194 -0.69535 -0.66788 -0.64329 -0.62147 -0.58361 -0.56866 -0.56559 -0.53793 -0.52350 -0.50427 -0.49021 -0.48273 -0.44760 -0.43861 -0.43347 -0.42654 -0.42468 -0.41225 -0.39425 -0.39169 -0.38959 -0.37339 -0.35597 -0.33267 -0.33056 -0.32161 -0.31456 -0.30600 -0.29417 -0.28669 -0.28547 -0.28266 -0.27773 -0.26472 -0.25085 -0.24626 -0.24236 -0.22999 -0.19812 -0.12147 -0.09967 -0.08324 -0.07745 -0.05450 -0.03619 0.00100 0.02633 0.03933 0.05401 0.07887 0.08276 0.08855 0.09588 0.10210 0.11599 0.11779 0.12273 0.13119 0.15100 0.15413 0.16975 0.18294 0.19079 0.20155 0.20646 0.21486 0.23392 0.24030 0.24190 0.25135 0.26057 0.26564 0.27260 0.27912 0.29098 0.29669 0.30788 0.31139 0.31595 0.32133 0.32723 0.32957 0.33581 0.34605 0.35032 0.36074 0.36589 0.37506 0.38107 0.38399 0.39154 0.39801 0.40760 0.41996 0.42435 0.42776 0.44691 0.45246 0.46475 0.46863 0.47253 0.48251 0.48658 0.50876 0.51978 0.53647 0.55182 0.55559 0.56673 0.56978 0.58615 0.58733 0.59529 0.61147 0.62049 0.64083 0.64957 0.65349 0.66662 0.66790 0.69366 0.69969 0.70603 0.71419 0.72876 0.73813 0.76073 0.77717 0.78384 0.79963 0.80803 0.83251 0.86210 0.87070 0.90198 0.91156 0.92656 0.92737 0.93588 0.96276 0.97267 0.98003 0.98890 1.02980 1.08709 1.09988 1.11018 1.12272 1.15209 1.17136 1.21751 1.27740 1.28869 1.33392 1.36130 1.41244 1.42995 1.46832 1.51194 1.66057 5.85765 5.86448 5.86953 5.87737 5.89089 5.91791 8.58838 8.67191 22.26347 22.34586 22.41310 22.46954 22.50545 22.53904 22.56756 22.60362 22.66761 22.68530 22.76148 31.37579 31.42404 31.46474 31.50991 31.53513 41.51196 217.46240 217.54586 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 23 24 25 26 27 28 Cl Cl O N N N N N C C C C C C C C C C C H H H H H H H H H 0.074868 0.052396 -0.171187 -0.088193 -0.315553 -0.350794 -0.098630 -0.036597 0.336075 0.177577 -0.356010 -0.351948 0.035397 -0.233949 -0.227306 -0.381201 -0.227439 0.391303 -0.698938 0.227867 0.278438 0.233559 0.235083 0.252039 0.235747 0.354691 0.331801 0.320906 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 15 16 17 18 19 Cl Cl O N N N N N C C C C C C C C C C C 0.074868 0.052396 -0.171187 -0.088193 0.039138 -0.018993 -0.098630 -0.036597 0.336075 0.177577 -0.128142 -0.073510 0.035397 -0.000391 0.007777 -0.129162 0.008308 0.391303 -0.378033 0.00000 6.38073030e-01 -1.20869166e+00 1.73885599e+00 2.34909049e+02 -2.87925940e+01 2.19584378e+02 -9.24676869e+00 -4.88580510e+00 9.18667143e+01 -4.5920 -4.1111 -0.0023 -0.0017 -0.0016 4.0121 14.5332 22.3505 28.8419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5101 22.3371 28.8190 32.1686 43.9088 89.7998 103.4990 131.7589 167.0849 204.2754 209.3116 228.0494 253.1210 307.0651 314.8082 322.4429 400.8680 402.7295 435.6577 460.5355 485.6805 506.4711 551.5300 610.3603 611.8917 619.6010 660.0952 660.9189 695.8986 701.1169 723.8131 750.5865 755.0177 770.4273 792.1876 854.6531 874.6241 907.9915 938.5008 941.9396 960.0780 987.8344 990.6719 1008.5309 1025.5712 1043.6667 1077.6617 1089.2700 1100.4128 1129.3956 1176.1929 1184.7502 1192.6497 1230.8750 1274.7125 1297.6428 1310.5544 1318.4369 1383.1452 1412.3860 1436.2733 1454.7870 1465.7784 1478.1952 1490.7286 1513.6723 1586.5092 1612.5709 1666.3130 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