Gaussian 09 GINC-KIMIK2035 CBGUSER 000114760 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.3719999999999 0 1 AuxInfo=1/0/N:11,14,13,15,7,10,8,12,6,9,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s2s6;s1s7;s3s6;s7;s4s9;s8s12;s10;s5s11s14;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20568.inp" -scrdir="/scratch/" chk=000114760.chk nprocshared=4 mem=7GB #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 000114760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 6 6 7 7 8 9 10 11 11 12 13 14 14 9 8 10 12 15 7 8 10 9 11 13 12 14 15 16 13 17 15 18 1.747 1.7385 1.7389 1.7324 1.7219 1.4153 1.4045 1.4043 1.4043 1.4046 1.3951 1.395 1.3952 1.3952 1.0871 1.3917 1.0892 1.3917 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 9 2 2 6 1 1 7 3 3 6 7 7 15 4 4 9 8 8 12 10 10 15 5 5 11 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 10 10 9 11 11 6 13 13 7 12 12 6 14 14 15 16 16 9 13 13 12 17 17 15 18 18 11 14 14 119.2686 119.283 121.4484 119.283 119.2717 121.4452 128.233 111.0946 120.6724 121.0131 118.3073 120.6796 128.2686 111.0556 120.6759 120.676 121.7204 117.6036 122.918 117.0388 120.0432 120.0532 120.6865 119.2603 120.0509 120.9418 119.0072 119.9885 119.9691 120.0424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 2 2 6 6 1 1 7 7 3 3 6 6 7 7 16 16 4 4 9 9 10 10 18 18 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 9 11 9 11 2 13 2 13 3 14 3 14 1 12 1 12 15 16 15 16 12 17 12 17 4 13 4 13 15 18 15 18 5 14 5 14 8 17 8 17 5 11 5 11 0.0047 180.0 179.9953 -0.0094 179.9716 -0.0047 -0.0189 -179.9951 -179.9758 0.0095 0.0147 179.9999 -179.9235 0.0 0.0813 -179.9952 0.0047 -179.994 179.9999 0.0012 -179.98 0.0247 0.0 -179.9953 -0.106 179.9207 179.9685 -0.0048 179.9828 -0.0171 -0.0048 179.9953 179.9914 0.0 -0.0098 179.9988 -179.97 0.0253 0.0048 -179.9999 -179.9914 0.0 0.0085 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 6786 NPrTT= 32197 LenC2= 5695 LenP2D= 17866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.52D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01980 0.01995 0.02004 0.02081 0.02083 0.02086 0.02090 0.02093 0.02095 0.02162 0.02166 0.02168 0.02169 0.02180 0.02181 0.15265 0.15992 0.16001 0.18245 0.23345 0.23542 0.23617 0.24943 0.25000 0.25000 0.25000 0.25027 0.25068 0.27979 0.30945 0.31607 0.32046 0.32776 0.34860 0.34925 0.35124 0.35330 0.39384 0.41967 0.43327 0.43833 0.45550 0.45661 0.45792 0.46374 0.46690 0.48116 0.74292 RFO step: Lambda=-2.73072478D-05 EMin= 1.97994406D-02 1 2 3 0.00159928 0.00000217 0.00000000 0.00000141 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.42295 3.43615 3.43858 3.40851 3.42308 2.78203 2.72966 2.73220 2.72460 2.70513 2.63379 2.62934 2.63848 2.61970 2.06273 2.68051 2.06429 2.67716 2.06437 2.02865 2.01791 2.23662 2.09290 2.10711 2.08318 2.17109 1.97994 2.13216 2.08950 2.08566 2.10803 2.16244 1.97857 2.14218 2.09212 2.08409 2.10698 2.13476 2.05228 2.09615 2.10849 2.09319 2.08151 2.08491 2.09457 2.10370 2.09511 2.06593 2.12215 0.00002 3.14155 -3.14158 -0.00005 3.14141 -0.00010 -0.00017 3.14151 -3.14147 0.00007 0.00011 -3.14153 -3.14106 0.00008 0.00060 -3.14144 0.00002 -3.14154 3.14155 -0.00002 -3.14146 0.00016 0.00006 -3.14151 -0.00073 3.14102 3.14132 -0.00012 3.14149 -0.00010 -0.00005 3.14154 3.14156 0.00000 -0.00006 3.14156 -3.14140 0.00018 0.00005 -3.14156 -3.14154 0.00002 0.00005 -3.14158 -0.00024 -0.00005 0.00005 -0.00026 0.00039 -0.00059 -0.00161 -0.00158 -0.00070 -0.00016 -0.00033 -0.00022 -0.00038 -0.00015 -0.00013 -0.00016 -0.00013 -0.00033 -0.00017 0.00020 0.00018 -0.00038 -0.00027 -0.00009 0.00037 -0.00039 -0.00020 0.00059 0.00000 -0.00008 0.00009 -0.00032 -0.00024 0.00057 -0.00040 0.00006 0.00034 0.00013 -0.00024 0.00011 -0.00072 0.00039 0.00032 -0.00069 0.00040 0.00029 -0.00013 -0.00031 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00102 -0.00099 -0.00099 -0.00109 -0.00115 -0.00078 -0.00087 -0.00089 -0.00063 -0.00030 0.00033 0.00026 0.00029 0.00026 -0.00009 -0.00015 -0.00016 -0.00023 -0.00016 0.00072 0.00077 -0.00149 -0.00022 -0.00032 0.00054 0.00012 0.00019 -0.00031 0.00014 -0.00012 -0.00002 0.00025 0.00015 -0.00040 0.00008 0.00056 -0.00064 0.00009 -0.00016 0.00007 -0.00024 0.00022 0.00002 0.00002 0.00034 -0.00037 -0.00010 0.00024 -0.00015 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00009 -0.00001 0.00010 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00014 -0.00010 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00044 0.00133 0.00174 0.00057 0.00318 -0.00046 -0.00267 -0.00263 -0.00127 -0.00002 -0.00110 -0.00090 -0.00121 -0.00078 -0.00030 -0.00011 -0.00033 -0.00053 -0.00048 -0.00071 -0.00096 0.00167 -0.00088 0.00042 0.00046 -0.00094 -0.00214 0.00308 -0.00057 -0.00015 0.00073 -0.00070 -0.00223 0.00293 -0.00178 -0.00084 0.00262 0.00036 -0.00115 0.00079 -0.00300 0.00166 0.00134 -0.00328 0.00168 0.00160 -0.00071 -0.00197 0.00268 -0.00006 -0.00005 0.00003 0.00003 0.00014 -0.00003 0.00004 -0.00013 -0.00018 -0.00004 -0.00008 0.00005 -0.00060 0.00012 -0.00061 0.00011 -0.00002 -0.00003 -0.00001 -0.00002 -0.00010 -0.00015 0.00006 0.00000 0.00085 0.00063 0.00013 -0.00009 0.00016 0.00013 0.00004 0.00001 0.00008 0.00001 0.00010 0.00002 -0.00021 -0.00015 0.00000 0.00006 -0.00009 -0.00002 -0.00006 0.00001 -0.00058 0.00034 0.00075 -0.00052 0.00203 -0.00125 -0.00354 -0.00352 -0.00190 -0.00032 -0.00076 -0.00065 -0.00092 -0.00052 -0.00040 -0.00027 -0.00049 -0.00076 -0.00064 0.00001 -0.00019 0.00018 -0.00110 0.00010 0.00100 -0.00082 -0.00194 0.00276 -0.00043 -0.00027 0.00070 -0.00045 -0.00208 0.00253 -0.00171 -0.00027 0.00198 0.00046 -0.00131 0.00086 -0.00324 0.00188 0.00136 -0.00326 0.00202 0.00123 -0.00081 -0.00172 0.00253 -0.00005 -0.00005 0.00002 0.00003 0.00013 -0.00002 0.00004 -0.00011 -0.00015 -0.00004 -0.00007 0.00005 -0.00051 0.00010 -0.00051 0.00010 -0.00001 -0.00002 -0.00001 -0.00002 -0.00009 -0.00013 0.00005 0.00000 0.00071 0.00053 0.00010 -0.00008 0.00014 0.00011 0.00003 0.00001 0.00007 0.00001 0.00008 0.00002 -0.00017 -0.00012 0.00000 0.00005 -0.00008 -0.00002 -0.00005 0.00001 3.42238 3.43649 3.43932 3.40799 3.42511 2.78079 2.72612 2.72868 2.72270 2.70481 2.63302 2.62870 2.63756 2.61918 2.06234 2.68024 2.06380 2.67640 2.06374 2.02867 2.01772 2.23680 2.09180 2.10721 2.08418 2.17027 1.97799 2.13492 2.08907 2.08539 2.10873 2.16199 1.97649 2.14471 2.09041 2.08382 2.10895 2.13521 2.05097 2.09700 2.10525 2.09507 2.08286 2.08165 2.09660 2.10494 2.09431 2.06420 2.12468 -0.00003 3.14150 -3.14155 -0.00002 3.14154 -0.00012 -0.00013 3.14140 3.14156 0.00003 0.00004 -3.14148 -3.14157 0.00019 0.00009 -3.14134 0.00001 -3.14157 3.14154 -0.00004 -3.14154 0.00002 0.00011 -3.14151 -0.00002 3.14155 3.14142 -0.00020 -3.14155 0.00001 -0.00002 3.14155 -3.14156 0.00001 0.00001 3.14158 -3.14156 0.00005 0.00005 -3.14152 3.14156 0.00000 0.00000 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001605 0.000334 0.005269 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.570736e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 6 7 7 8 9 10 11 11 12 13 14 14 9 8 10 12 15 7 8 10 9 11 13 12 14 15 16 13 17 15 18 1.8113 1.8183 1.8196 1.8037 1.8114 1.4722 1.4445 1.4458 1.4418 1.4315 1.3937 1.3914 1.3962 1.3863 1.0916 1.4185 1.0924 1.4167 1.0924 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0016|-DE/DX = -0.0016|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002 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 7 7 8 6 6 9 2 2 6 1 1 7 3 3 6 7 7 15 4 4 9 8 8 12 10 10 15 5 5 11 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 10 10 9 11 11 6 13 13 7 12 12 6 14 14 15 16 16 9 13 13 12 17 17 15 18 18 11 14 14 116.2332 115.6177 128.149 119.9143 120.7285 119.3572 124.3945 113.442 122.1636 119.7195 119.4995 120.781 123.8986 113.3637 122.7377 119.8695 119.4096 120.7209 122.3127 117.5869 120.1004 120.8075 119.9309 119.2616 119.4564 120.0103 120.5333 120.0411 118.3689 121.5901 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004 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 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 2 2 6 6 1 1 7 7 3 3 6 6 7 7 16 16 4 4 9 9 10 10 18 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 9 11 9 11 2 13 2 13 3 14 3 14 1 12 1 12 15 16 15 16 12 17 12 17 4 13 4 13 15 18 15 18 5 14 5 14 8 17 8 17 5 11 5 0.0013 179.9975 -179.9991 -0.0029 179.9898 -0.0055 -0.0097 179.995 180.0069 0.0038 0.0064 -179.9967 -179.9692 0.0048 0.0345 -179.9914 0.0012 -179.9972 179.9975 -0.0009 -179.9921 0.0091 0.0036 -179.9952 -0.0417 179.9672 179.9842 -0.0069 -180.0057 -0.0057 -0.0029 179.9971 -180.0021 -0.0001 -0.0037 179.9982 -179.9887 0.0101 0.0028 -179.9984 180.0028 0.0009 0.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.3719999999999 AuxInfo=1/0/N:11,14,13,15,7,10,8,12,6,9,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s2s6;s1s7;s3s6;s7;s4s9;s8s12;s10;s5s11s14;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.256033 0.000000 6.840508 2.992522 0.000000 3.166034 5.221650 7.146019 0.000000 5.438412 7.153088 5.261519 7.900539 0.000000 4.054851 2.831427 2.832097 4.539561 4.530489 0.000000 2.748092 4.101733 4.102394 4.050599 4.015252 1.415262 0.000000 4.535294 1.738460 3.218404 3.981000 5.934911 1.404502 2.432944 0.000000 1.746989 4.514181 5.264480 2.752131 5.152054 2.432938 1.404286 2.788799 0.000000 5.179777 3.217391 1.738937 5.943819 3.999020 1.404286 2.432938 2.450038 3.712068 0.000000 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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 H 1S 2S 17 H 1S 2S 18 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97480 1.00919 1.09400 0.91804 1.80310 1.78289 1.80225 0.22669 0.22852 0.22742 0.93456 0.67530 0.91641 0.90726 0.53649 0.94978 0.74383 1.22401 0.97481 1.00916 1.09480 0.91948 1.80455 1.78184 1.80212 0.22667 0.22855 0.22749 0.95201 0.66295 0.91415 0.92582 0.51095 0.95066 0.74383 1.22401 0.97482 1.00914 1.09532 0.91815 1.80119 1.78518 1.80210 0.22701 0.22821 0.22748 0.90884 0.70584 0.91403 0.87442 0.56498 0.94999 0.74383 1.22402 0.97468 1.00952 1.09349 0.91882 1.78367 1.80252 1.80218 0.22836 0.22671 0.22748 0.68668 0.92767 0.91507 0.53752 0.89522 0.95156 0.74382 1.22404 0.97450 1.00969 1.09093 0.92254 1.79121 1.79529 1.80225 0.22762 0.22732 0.22748 0.78378 0.83528 0.91584 0.68160 0.76856 0.95449 1.17419 0.81375 0.75269 0.35469 0.92045 0.91819 0.83639 -0.20588 -0.47299 0.18336 1.17423 0.81375 0.75779 0.35103 0.92947 0.91978 0.81155 -0.20302 -0.34951 0.19784 1.17432 0.81381 0.73956 0.71893 0.96220 0.80173 0.83862 0.21755 -0.07540 0.26154 1.17428 0.81382 0.73211 0.72148 0.94651 0.79219 0.87191 0.10297 -0.02262 0.25537 1.17432 0.81381 0.74016 0.71638 0.95656 0.80949 0.83499 0.07688 0.00553 0.26149 1.17428 0.81397 0.74623 0.54323 0.90070 0.96128 0.78709 0.00851 0.20902 0.22609 1.17433 0.81388 0.74460 0.63180 0.81650 0.94551 0.84502 -0.08448 0.03113 0.24354 1.17432 0.81397 0.75061 0.50567 0.93606 0.91667 0.78875 0.07123 0.06183 0.20820 1.17432 0.81397 0.75057 0.51048 0.95017 0.90603 0.78483 0.14299 -0.02415 0.20695 1.17435 0.81395 0.75169 0.61755 0.87654 0.90201 0.82548 -0.00789 -0.01686 0.25074 0.51033 0.20459 0.50897 0.20165 0.51019 0.20462 0.2329 0.2077 -0.0001 0.3120 -118.2814 -121.3951 -120.9388 -2.0245 -0.0002 -0.0002 1.9237 -1.1900 -0.7337 -2.0245 -0.0002 -0.0002 20.8806 -11.1847 -0.0286 2.3039 18.4431 -0.0118 4.7943 -0.7344 -0.0021 0.0015 -3935.7656 -2890.8034 -130.3355 -53.2200 0.0094 -58.5584 -0.0037 -0.0165 0.0072 -1158.4045 -705.7870 -524.5140 0.0001 -0.0158 -16.4845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.3719999999999 AuxInfo=1/0/N:11,14,13,15,7,10,8,12,6,9,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s2s6;s1s7;s3s6;s7;s4s9;s8s12;s10;s5s11s14;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.448438 0.000000 7.015382 3.119612 0.000000 3.247897 5.415562 7.383249 0.000000 5.468454 7.393341 5.443402 8.048383 0.000000 4.191287 2.891406 2.887204 4.691212 4.685910 0.000000 2.819431 4.207988 4.200672 4.147735 4.114498 1.472188 0.000000 4.641345 1.818333 3.373763 4.077061 6.125831 1.444473 2.476653 0.000000 1.811349 4.639608 5.407719 2.805769 5.253884 2.522541 1.441798 2.830087 0.000000 5.282410 3.384291 1.819616 6.133323 4.084012 1.445817 2.469477 2.599421 3.801529 0.000000 3.058935 5.413052 4.641527 5.282982 2.777999 2.523919 1.431491 3.802554 2.480248 2.829705 0.000000 2.774709 4.051937 5.632323 1.803707 6.528259 2.889164 2.463335 2.445317 1.391388 4.329880 3.758079 0.000000 4.102322 2.695407 4.767479 2.763156 6.894459 2.484439 2.840647 1.393739 2.434670 3.853717 4.271739 1.418463 0.000000 5.397128 4.780428 2.697306 6.921674 2.779733 2.494636 2.841533 3.860758 4.283118 1.396223 2.446708 5.150094 4.975087 0.000000 4.438856 5.624040 4.044064 6.542899 1.811418 2.874840 2.438765 4.314460 3.747982 2.429379 1.386285 4.901292 5.124870 1.416693 0.000000 2.549130 6.362712 5.732006 5.336497 2.919467 3.508464 2.185230 4.661222 2.691765 3.921254 1.091552 4.079522 4.884838 3.437492 2.158549 0.000000 4.947186 2.758212 5.392223 2.861491 7.976425 3.469646 3.932977 2.157567 3.416898 4.750797 5.363936 2.172579 1.092375 5.959541 6.196711 5.955989 0.000000 6.445663 5.402343 2.760941 8.001719 2.906659 3.478164 3.933937 4.754894 5.375460 2.160684 3.432282 6.220980 5.957787 1.092420 2.184698 4.334841 6.896835 0.000000 0.3694044 0.2823497 0.1600316 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= 186 186 186 186 186 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 6786 NPrTT= 32197 LenC2= 5659 LenP2D= 17642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.48D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2681.92454791189 -2681.93591037266 -0.011362460770 -2682.12528615335 -0.189375780687 -2682.07693525740 0.048350895945 -2682.17301403373 -0.096078776333 -2682.18938022014 -0.016366186410 -2682.19000099549 -0.000620775350 -2682.19007291893 -0.000071923436 -2682.19008037691 -0.000007457980 -2682.19021476141 -0.000134384496 -2682.19021459092 0.000000170489 -2682.19021435584 0.000000235074 -2682.19021523720 -0.000000881359 -2682.19021525992 -0.000000022722 -2682.19021526115 -0.000000001225 -2682.19021526132 -0.000000000166 -2682.19021526131 0.000000000008 -2682.19021526127 0.000000000035 -2682.19021526 18 2.675118240353e+03 -9.342871572302e+03 2.490826690370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329245. IVT= 136186 IEndB= 136186 NGot= 939524096 MDV= 753017440 LenX= 753017440 LenY= 752978583 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.16316409e-02 8.16988479e-02 -4.73544049e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.002039994 -0.029212299 -0.000012290 0.003288950 0.038310745 0.000003550 0.008890718 0.036929350 0.000001604 -0.031973381 -0.012506042 0.000006812 0.032338618 -0.025530367 -0.000003994 0.002998879 0.037076716 0.000003481 0.006114967 -0.013633978 -0.000027616 -0.040743914 -0.017114580 0.000021287 -0.021796568 0.011191364 0.000066672 0.032754046 -0.031675836 -0.000001990 0.019905640 -0.014535484 0.000003217 0.021059814 -0.006148668 -0.000043495 0.004879095 0.011148526 -0.000022842 0.007628628 0.009081455 -0.000005573 -0.039197322 0.004520368 0.000001405 -0.005042316 -0.003142113 0.000003442 -0.000762404 0.001954444 0.000001331 0.001696544 0.003286399 0.000004997 0.040743914 0.017148296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2682.21411816051 -2682.21423369311 -0.000115532598 -2682.21418669431 0.000046998794 -2682.21427376306 -0.000087068747 -2682.21427578055 -0.000002017490 -2682.21440008664 -0.000124306091 -2682.21440019507 -0.000000108433 -2682.21439949500 0.000000700072 -2682.21440052100 -0.000001026002 -2682.21440053756 -0.000000016561 -2682.21440053885 -0.000000001286 -2682.21440053906 -0.000000000206 -2682.21440053905 0.000000000001 -2682.21440053901 0.000000000044 -2682.21440054 14 2.673874538144e+03 -9.264693097983e+03 2.452427846152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329245. IVT= 136186 IEndB= 136186 NGot= 939524096 MDV= 753017440 LenX= 753017440 LenY= 752978583 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= 19306 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 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 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 17 H 1S 2S 18 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22399 0.97510 1.00922 1.09648 0.91987 1.80324 1.78148 1.80246 0.22684 0.22895 0.22755 0.93431 0.65296 0.91735 0.92108 0.55279 0.95998 0.74385 1.22399 0.97503 1.00955 1.09595 0.92266 1.80421 1.78065 1.80234 0.22689 0.22907 0.22770 0.94531 0.64186 0.91425 0.94397 0.54047 0.96505 0.74385 1.22399 0.97503 1.00958 1.09583 0.92246 1.80125 1.78363 1.80231 0.22723 0.22875 0.22771 0.90671 0.68064 0.91378 0.90064 0.58782 0.96544 0.74385 1.22399 0.97495 1.00972 1.09587 0.92004 1.78292 1.80183 1.80241 0.22878 0.22700 0.22763 0.67232 0.91598 0.91582 0.56798 0.90405 0.96277 0.74384 1.22401 0.97480 1.01000 1.09227 0.92660 1.79046 1.79447 1.80242 0.22810 0.22777 0.22773 0.76886 0.82003 0.91480 0.71320 0.78980 0.97013 1.17431 0.81386 0.74789 0.45095 0.89953 0.88630 0.82133 -0.22879 -0.44251 0.20054 1.17435 0.81382 0.75232 0.44810 0.90690 0.89636 0.79700 -0.16224 -0.36695 0.21559 1.17446 0.81385 0.73835 0.73851 0.94267 0.76353 0.83010 0.15353 -0.05007 0.25572 1.17440 0.81383 0.73193 0.74121 0.93268 0.76664 0.85719 0.11996 -0.02925 0.25243 1.17447 0.81384 0.73953 0.73689 0.92776 0.77756 0.82633 0.03375 0.02449 0.25722 1.17431 0.81397 0.74882 0.55196 0.89709 0.95950 0.77934 0.04254 0.19526 0.22298 1.17443 0.81393 0.74090 0.67454 0.79397 0.92518 0.83754 -0.07699 -0.00666 0.24267 1.17435 0.81402 0.75239 0.50950 0.93637 0.90597 0.78585 0.07479 0.05767 0.21193 1.17435 0.81401 0.75282 0.51873 0.95231 0.89379 0.78036 0.15090 -0.02167 0.20970 1.17447 0.81395 0.74797 0.66348 0.85575 0.87047 0.81878 -0.03220 -0.03964 0.24778 0.50587 0.20157 0.50545 0.20521 0.50599 0.20540 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl C C C C C C C C C C H H H 0.022505 0.007207 0.003376 0.022071 -0.019279 0.676588 0.524748 -0.360641 -0.361030 -0.311839 -0.385777 -0.119483 -0.222839 -0.225313 -0.120809 0.292556 0.289344 0.288615 0.00000 1.66819189e-02 6.53538389e-03 -7.86807794e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0424 0.0166 -0.0002 0.0455 -118.9583 -123.0851 -121.9099 -1.9567 -0.0001 -0.0004 2.3595 -1.7674 -0.5921 -1.9567 -0.0001 -0.0004 17.1057 -14.2439 -0.0006 -0.6551 21.2867 -0.0024 4.0333 -0.8452 0.0021 0.0004 -4091.8034 -3092.2323 -132.0962 -51.8926 0.0040 -58.5734 -0.0317 -0.0072 -0.0260 -1226.5169 -736.0460 -561.0160 -0.0109 -0.0055 -17.5896 0 -2682.2144005 4.641E-9 5.521E-4 1.7542246,-1.3139827,-0.4402419,-1.4547519,-0.0000712,-0.00029 C01 [X(C10H3Cl5)] 0.0166819 0.0065354 -0.0000787 @ 0.000011051 0.000242171 -0.000015184 0.000056129 -0.000052634 -0.000002393 -0.000002493 0.000055405 -0.000003024 0.000208808 0.000194170 0.000007975 0.000333730 -0.000213584 -0.000001898 0.000095367 0.001037128 -0.000000091 -0.000271739 -0.000026695 -0.000008152 0.001136845 -0.001791878 0.000006602 0.000424130 0.000452144 0.000028278 -0.001662894 -0.001411075 0.000001741 0.000300911 -0.000463206 0.000002227 0.000450762 -0.000295927 -0.000013884 -0.000584783 0.000821052 -0.000007309 0.000901981 0.000442452 0.000000203 -0.001218156 0.001075161 0.000000718 -0.000116902 0.000148148 0.000001657 0.000084795 -0.000105217 0.000000601 -0.000147542 -0.000107614 0.000001932 297.3719999999999 AuxInfo=1/0/N:11,14,13,15,7,10,8,12,6,9,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s2s6;s1s7;s3s6;s7;s4s9;s8s12;s10;s5s11s14;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000114760 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H3Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 297.3719999999999 0 1 AuxInfo=1/0/N:11,14,13,15,7,10,8,12,6,9,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s2s6;s1s7;s3s6;s7;s4s9;s8s12;s10;s5s11s14;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20947.inp" -scrdir="/scratch/" chk=000114760-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 000114760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001837 0.000542 0.006090 0.002092 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.891559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.1763006167 196 432 196 74 74 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.3719999999999 AuxInfo=1/0/N:11,14,13,15,7,10,8,12,6,9,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s2s6;s1s7;s3s6;s7;s4s9;s8s12;s10;s5s11s14;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.448438 0.000000 7.015382 3.119612 0.000000 3.247897 5.415561 7.383248 0.000000 5.468454 7.393342 5.443402 8.048383 0.000000 4.191288 2.891406 2.887204 4.691212 4.685910 0.000000 2.819432 4.207988 4.200672 4.147735 4.114499 1.472188 0.000000 4.641346 1.818332 3.373762 4.077061 6.125832 1.444474 2.476653 0.000000 1.811350 4.639608 5.407719 2.805769 5.253885 2.522542 1.441798 2.830087 0.000000 5.282411 3.384291 1.819615 6.133323 4.084013 1.445817 2.469477 2.599422 3.801530 0.000000 3.058935 5.413052 4.641527 5.282982 2.778000 2.523919 1.431491 3.802555 2.480249 2.829706 0.000000 2.774709 4.051937 5.632323 1.803706 6.528260 2.889165 2.463335 2.445318 1.391388 4.329880 3.758079 0.000000 4.102323 2.695406 4.767479 2.763156 6.894459 2.484439 2.840646 1.393739 2.434670 3.853718 4.271740 1.418463 0.000000 5.397128 4.780428 2.697306 6.921673 2.779734 2.494635 2.841532 3.860757 4.283118 1.396222 2.446707 5.150094 4.975087 0.000000 4.438856 5.624040 4.044064 6.542898 1.811418 2.874840 2.438764 4.314460 3.747982 2.429380 1.386285 4.901292 5.124870 1.416693 0.000000 2.549129 6.362712 5.732006 5.336496 2.919467 3.508464 2.185230 4.661223 2.691765 3.921255 1.091552 4.079522 4.884838 3.437493 2.158548 0.000000 4.947186 2.758211 5.392223 2.861491 7.976425 3.469646 3.932977 2.157567 3.416898 4.750798 5.363936 2.172579 1.092375 5.959541 6.196711 5.955989 0.000000 6.445662 5.402343 2.760941 8.001719 2.906659 3.478164 3.933937 4.754894 5.375460 2.160684 3.432282 6.220980 5.957787 1.092420 2.184698 4.334841 6.896835 0.000000 C10H3Cl5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.3719999999999 AuxInfo=1/0/N:11,14,13,15,7,10,8,12,6,9,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s2s6;s1s7;s3s6;s7;s4s9;s8s12;s10;s5s11s14;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.3694044 0.2823497 0.1600316 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= 6786 NPrTT= 32197 LenC2= 5659 LenP2D= 17642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.48D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2681.99505716391 -2682.00097454946 -0.005917385555 -2682.14766110698 -0.146686557514 -2682.11933333195 0.028327775031 -2682.19107399062 -0.071740658672 -2682.21361524404 -0.022541253426 -2682.21409812924 -0.000482885192 -2682.21417075331 -0.000072624080 -2682.21418312894 -0.000012375622 -2682.21440528965 -0.000222160716 -2682.21440526392 0.000000025729 -2682.21440491680 0.000000347128 -2682.21440567505 -0.000000758259 -2682.21440569647 -0.000000021418 -2682.21440569763 -0.000000001162 -2682.21440569767 -0.000000000040 -2682.21440569771 -0.000000000033 -2682.21440569769 0.000000000015 -2682.21440570 18 2.673874304056e+03 -9.264692271067e+03 2.452427260696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329557. IVT= 136498 IEndB= 136498 NGot= 939524096 MDV= 753017128 LenX= 753017128 LenY= 752978271 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= 19306 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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=190198908. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.58D-14 1.75D-09 XBig12= 6.36D+02 1.58D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.58D-14 1.75D-09 XBig12= 1.12D+02 2.53D+00. 54 vectors produced by pass 2 Test12= 1.58D-14 1.75D-09 XBig12= 1.44D+00 1.83D-01. 54 vectors produced by pass 3 Test12= 1.58D-14 1.75D-09 XBig12= 3.26D-03 6.56D-03. 54 vectors produced by pass 4 Test12= 1.58D-14 1.75D-09 XBig12= 1.70D-06 1.76D-04. 21 vectors produced by pass 5 Test12= 1.58D-14 1.75D-09 XBig12= 3.34D-10 1.92D-06. 2 vectors produced by pass 6 Test12= 1.58D-14 1.75D-09 XBig12= 8.82D-14 2.88D-08. 2 vectors produced by pass 7 Test12= 1.58D-14 1.75D-09 XBig12= 4.25D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.003 4.414 210.431 0.003 -0.001 54.038 464.710 7.144 448.886 0.008 -0.005 77.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT930.800S 2017-08-22T07:18:34.000+02:00 -100.73640 -100.73399 -100.72819 -100.72684 -100.72631 -10.00709 -10.00688 -10.00666 -10.00533 -9.99935 -9.98367 -9.98018 -9.95699 -9.95423 -9.94811 -9.21532 -9.21286 -9.20717 -9.20596 -9.20544 -7.04145 -7.03914 -7.03314 -7.03223 -7.03168 -7.02723 -7.02665 -7.02482 -7.02404 -7.01918 -7.01864 -7.01796 -7.01746 -7.01707 -7.01655 -0.87295 -0.84602 -0.82875 -0.81043 -0.80614 -0.78362 -0.75101 -0.71633 -0.70682 -0.67618 -0.60450 -0.60192 -0.55747 -0.50974 -0.49991 -0.48609 -0.45020 -0.43853 -0.43063 -0.41880 -0.41675 -0.40840 -0.38988 -0.37755 -0.36941 -0.35741 -0.35521 -0.32904 -0.32408 -0.31706 -0.30644 -0.30339 -0.29246 -0.28682 -0.27649 -0.26535 -0.26480 -0.25319 -0.22350 -0.11602 -0.09012 -0.07372 -0.05600 -0.04935 -0.04240 -0.01827 0.00230 0.00295 0.08761 0.11083 0.12197 0.13487 0.13927 0.15116 0.18446 0.19034 0.19769 0.22046 0.22888 0.23965 0.26393 0.28032 0.28631 0.29474 0.30020 0.30802 0.31952 0.32330 0.32818 0.33427 0.33606 0.35542 0.36503 0.37204 0.37847 0.38167 0.39750 0.39783 0.39998 0.40693 0.42335 0.46374 0.47182 0.48926 0.49592 0.52280 0.53486 0.54978 0.57665 0.59327 0.59724 0.60225 0.61299 0.62832 0.64724 0.65629 0.65884 0.67312 0.67647 0.69608 0.69744 0.70382 0.70423 0.72961 0.76272 0.78788 0.80027 0.83099 0.85987 0.90606 0.93107 0.94578 0.95651 0.97438 0.99268 1.01886 1.06436 1.10733 1.11162 1.12961 1.15795 1.16561 1.20906 1.27257 1.32349 1.36795 5.83209 5.84056 5.84124 5.85062 5.85155 5.86730 5.86834 5.87154 5.87918 5.88585 5.88753 5.89530 5.89877 5.95494 5.99732 8.68963 8.80578 8.82608 8.88102 8.90674 22.17759 22.41936 22.50650 22.53030 22.56606 22.63348 22.64368 22.67424 22.72760 22.74612 217.58036 217.70994 217.73630 217.79124 217.82325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl C C C C C C C C C C H H H 0.022566 0.007156 0.003441 0.022015 -0.019290 0.676651 0.524594 -0.360377 -0.361215 -0.311951 -0.385823 -0.119297 -0.222893 -0.225256 -0.120819 0.292558 0.289347 0.288594 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 Cl Cl Cl Cl Cl C C C C C C C C C C 0.022566 0.007156 0.003441 0.022015 -0.019290 0.676651 0.524594 -0.360377 -0.361215 -0.311951 -0.093265 -0.119297 0.066454 0.063338 -0.120819 0.00000 -1.75719532e-02 3.88217158e-03 7.80911791e-05 2.32003201e+02 4.41350154e+00 2.10430872e+02 3.21192583e-03 -1.32956534e-03 5.40380799e+01 -0.0024 -0.0023 -0.0017 6.1944 6.3121 9.3547 26.9141 52.6180 107.1624 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 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 26.9101 52.6165 107.1614 140.6769 148.6288 177.8155 191.4030 208.4368 215.1274 254.5975 297.0873 299.1478 321.9242 335.6740 397.3256 413.9939 506.4585 510.5596 534.6680 565.1860 584.2981 635.5669 639.5122 646.8393 758.8459 766.9549 847.3471 862.7087 869.9255 890.8257 914.4948 971.3563 1116.4421 1159.3068 1193.1605 1200.3656 1285.1186 1334.6259 1357.9845 1379.9246 1397.1739 1480.0697 1558.9854 1569.7898 1598.3605 3182.9140 3183.9964 3187.1170 30.5590 27.5373 12.7754 28.8323 7.4743 26.0680 5.1107 28.2505 31.7224 19.7950 5.9577 26.0586 28.8989 8.8073 13.4613 8.1210 6.8869 9.9348 5.0049 6.5673 3.7731 7.6411 6.5224 11.4937 5.6696 11.4236 8.1129 1.4127 1.4184 1.4564 8.2638 8.8016 2.0904 2.7164 1.7049 4.0266 2.3882 3.9221 4.4830 3.8307 3.8669 5.9841 8.8053 9.1473 7.8548 1.0931 1.0933 1.0925 0.0130 0.0449 0.0864 0.3362 0.0973 0.4856 0.1103 0.7231 0.8650 0.7560 0.3098 1.3740 1.7646 0.5847 1.2521 0.8201 1.0408 1.5258 0.8430 1.2360 0.7590 1.8186 1.5717 2.8334 1.9236 3.9591 3.4320 0.6195 0.6324 0.6810 4.0718 4.8929 1.5352 2.1510 1.4301 3.4183 2.3238 4.1161 4.8708 4.2977 4.4474 7.7235 12.6089 13.2809 11.8231 6.5244 6.5301 6.5385 0.0021 0.0384 0.1096 0.0074 0.0001 0.2808 0.0520 0.0158 0.7041 0.2762 3.2725 0.1166 0.0020 0.0775 12.8544 4.8222 1.1210 21.3187 10.7119 1.5465 0.1892 11.7571 1.8000 56.5791 8.8427 25.7530 31.5017 7.1840 38.4309 14.5907 19.5528 87.0380 51.3181 96.1344 0.4635 45.1457 47.9924 23.7787 15.7796 24.9455 20.9987 14.0551 100.1843 34.5747 124.6802 3.2042 3.3124 3.9642 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 -0.11 0.00 0.00 0.58 0.00 0.00 -0.62 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 0.59 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 -0.50 0.00 0.00 -0.34 0.00 0.00 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